diff --git a/CHANGELOG.md b/CHANGELOG.md
index bfc40f3..27bcc48 100644
--- a/CHANGELOG.md
+++ b/CHANGELOG.md
@@ -1,3 +1,18 @@
+# 2026.07.27
+
+## New Features
+- Multiple data fields have been added to describe the output crystal properties. These can be classified into:
+ - Energy data fields related to variable compositions calculations.
+ - Per atom properties (forces, partial charges)
+ - Band structure, density of states and related propeties
+ - Phonons
+ - Magnetic, Mechanical and transport properties
+
+
+## Fixes
+
+- Updates and minor corrections to Markdown and CIF dictionary files.
+
# 2026.04.24
## New Features
@@ -117,8 +132,8 @@ loop_
New version:
- | Group | Data Field |
- |-------------------|-------------------------------|
+ | Group | Data Field |
+ |-------------------|--------------------|
| `_csp_data_block` | `class` |
- "Definition", "Constraints" and "Examples" columns changed to improved clarity.
diff --git a/Dictionaries/CSPCore/cspcore.md b/Documentation/CSPCore/cspcore.md
similarity index 79%
rename from Dictionaries/CSPCore/cspcore.md
rename to Documentation/CSPCore/cspcore.md
index 64fa518..5c1530d 100644
--- a/Dictionaries/CSPCore/cspcore.md
+++ b/Documentation/CSPCore/cspcore.md
@@ -25,26 +25,24 @@ calculate these.
Category `_csp_data_block.[]`: This section specifies the class type of the data block and assigns a unique identifier
to it.
-| Group | Data Field | Type | Definition | Constraints | Units | Example |
-|-------------------|--------------------|------------|----------------------------------------------------------------------------------------------------------------------------|-----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------|-------|----------------------------------------------------------------------|
-| `_csp_data_block` | `class` | char | Class type of the data block. | - "Input": Describes the input atoms or molecular entities for CSP.
- "Generation Method": Describes the method used to generate theoretical crystal structures.
- "Ranking Method": Describes the energy evaluation models used to optimise and rank the structures.
- "Workflow": Describe how generation, ranking and intermediate steps are linked together to create the CSP Workflow.
- "Theoretical Structure": Describes the properties and 3D coordinates of output structures.
- "Output": Describes the general outputs of a CSP run, such as the computational cost and global minima of each step.
- "Step": Describes possible intermediate steps, such as clustering to remove duplicates on conformer generation for CSP of molecular crystals. | | "Input" |
-| `_csp_data_block` | `id` | char | Unique identifier of the data block. This will be used to link the different datablocks in a workflow or output structure. | It is recommended a unique identifiers generation protocol is used, such as UUID. | | "`dd55207f-9649-435b-9708-c8154c33fc03`" |
-| `_csp_data_block` | `description` | char | Text identifier of a datablock for human readability. | Free text | | "Molecule 1" |
-| `_csp_data_block` | `additional_files` | list[char] | If datablocks are specified in different files, add the position of these files. | `List[str]` | | `[ "generation_methods.cif" "ranking_methods.cif" "workflows.cif" ]` |
+| Group | Data Field | Type | Definition | Constraints | Units | Example |
+|-------------------|--------------------|------------|----------------------------------------------------------------------------------------------------------------------------|-----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------|-------|--------------------------------------------------------------------|
+| `_csp_data_block` | `class` | char | Class type of the data block. | - "Input": Describes the input atoms or molecular entities for CSP.
- "Generation Method": Describes the method used to generate theoretical crystal structures.
- "Ranking Method": Describes the energy evaluation models used to optimise and rank the structures.
- "Workflow": Describe how generation, ranking and intermediate steps are linked together to create the CSP Workflow.
- "Theoretical Structure": Describes the properties and 3D coordinates of output structures.
- "Output": Describes the general outputs of a CSP run, such as the computational cost and global minima of each step.
- "Step": Describes possible intermediate steps, such as clustering to remove duplicates on conformer generation for CSP of molecular crystals. | | "Input" |
+| `_csp_data_block` | `id` | char | Unique identifier of the data block. This will be used to link the different datablocks in a workflow or output structure. | It is recommended a unique identifiers generation protocol is used, such as UUID. | | "`dd55207f-9649-435b-9708-c8154c33fc03`" |
+| `_csp_data_block` | `description` | char | Text identifier of a datablock for human readability. | Free text | | "Molecule 1" |
+| `_csp_data_block` | `additional_files` | list[char] | If datablocks are specified in different files, add the position of these files. | `List[str]` | | `["generation_methods.cif" "ranking_methods.cif" "workflows.cif"]` |
Single inputs systems, generation methods and ranking methods must be described in separate datablocks and a unique
-identifier should be assigned to them.
-We recommend the use of Universally Unique Identifiers (UUIDs), described
-in [here](https://www.rfc-editor.org/rfc/rfc9562) and naturally implemented in most programming languages.
-The Workflow datablock is meant to connect different generation and ranking methods in multistep approaches.
-Finally, the output theoretical structures will have a link to the specific stage in the workflow and the previous
-structure.
-Examples of each one of these data blocks are available below.
+identifier should be assigned to them. We recommend the use of Universally Unique Identifiers (UUIDs), described
+in [here](https://www.rfc-editor.org/rfc/rfc9562) and naturally implemented in most programming languages. The Workflow
+datablock is meant to connect different generation and ranking methods in multistep approaches. Finally, the output
+theoretical structures will have a link to the specific stage in the workflow and the previous structure. Examples of
+each one of these data blocks are available below.
Datablocks can be stored in different files or in multiple files depending on the user. In the former case, the
-`_csp_data_block.additional_files` field should be used.
-In practice, one can have a set of default settings for the generation, ranking methods and workflows, with the
-different landscapes differing only in the input and output structure's data blocks.
+`_csp_data_block.additional_files` field should be used. In practice, one can have a set of default settings for the
+generation, ranking methods and workflows, with the different landscapes differing only in the input and output
+structure's data blocks.
## 2. Input Chemical System
@@ -71,8 +69,8 @@ Additional details on atoms in molecule ad their connectivity can be specified t
available at: https://www.iucr.org/__data/iucr/cifdic_html/1/cif_core.dic/index.html
The term "Molecular Entity" is used to describe any separately distinguishable entity as described in the IUPAC
-Compendium of Chemical Terminology at: https://doi.org/10.1351/goldbook.M03986. Data fields in this category can be
-used to describe both metals and ligands in a MOF.
+Compendium of Chemical Terminology at: https://doi.org/10.1351/goldbook.M03986. Data fields in this category can be used
+to describe both metals and ligands in a MOF.
### Examples
@@ -110,8 +108,8 @@ _csp_input.minimum_number_of_components 2
_csp_input.maximum_number_of_components 10
```
-This implies that resulting structures will have formula *x*(FeSiO3)+*y*(MgSiO3) with *2- "Particle Swarm Optimisation" (Sec. 3.3): Search methods based on Particle Swarm Optimisation.
- "Simulated Annealing" (Sec. 3.4): Search methods based on Monte Carlo Simulated Annealing optimisations.
- "Monte Carlo Parallel Tempering" (Sec. 3.5): Search methods based on Monte Carlo Parallel Tempering optimisations.
- "Random Search" (Sec. 3.6): Search methods based on random sampling.
- "Analogue Templates": Search methods based on templating structures from similar systems.
- Other: Any other structure generation methods. | | "Simulated Annealing" |
-| `_csp` | `structure_generation_method_description` | char | Short description of the method used. | Free text | | |
-| `_csp` | `structure_generation_method_other` | char | If `_csp.structure_generation_method` is "Other", it specifies the label of the method used. | Free text | | |
-| `_csp` | `structure_generation_software` | char | Name of the software used for structure generation. | Free text | | |
-| `_csp` | `structure_generation_software_citation` | char | Details of the software used for structure generation. Either URL to webpage or DOI of the related publication. | Free text | | |
-| `_csp` | `structure_generation_software_version` | char | Version of software used for structure generation. | Free text | | |
-| `_csp` | `structure_generation_density_lower_limit` | numb | Minimum Cell Density. | \>0. | kg m-3 | 800.0 |
-| `_csp` | `structure_generation_density_upper_limit` | numb | Maximum Cell Density. | \>0. | kg m-3 | 1400.0 |
-| `_csp` | `structure_generation_reference_temperature` | numb | Reference temperature for finite-temperature simulations. | \>0. | K | 0.0 |
-| `_csp` | `structure_generation_reference_pressure` | numb | Reference pressure for variable cell calculations. | \>0. | Pa | 100000.0 |
-| `_csp_structure_generation_stopping_criteria` | `description` | char/list | List of rules for stopping the generation of new structures. This can be a single field or a list of criteria. Additional datafields are present for two popular approaches (max structures and no new low-energy structures added). | Free text | | `["Max Structures" "Low-Energy Structures Unchanged"]` |
-| `_csp_structure_generation_stopping_criteria` | `max_structures_evaluated` | numb | The maximum total number of unique crystal structures that will be generated and evaluated during the search. If it relates to a list of spacegroups in `stopping_criteria_space_group_number_list`, the value applies to all spacegroups in total (see the Examples section below). | \>0 | | 10000 |
-| `_csp_structure_generation_stopping_criteria` | `iterations_without_improvement` | numb | The maximum number of consecutive iterations (generations, MC steps, etc.) where the global minimum (or the lowest few structures) does not change. | \>0 | | 50 |
-| `_csp_structure_generation_stopping_criteria` | `energy_range` | numb | An energy threshold for the selection of low-energy structures to be considered in the convergence criteria. | \>0. | kJ mol-1 | 5.0 |
-| `_csp_structure_generation_stopping_criteria` | `structures_range` | numb | The number of low-energy structures to be considered in the convergence criteria. | \>0 | | 1000 |
-| `_csp_structure_generation_search_space` | `space_group_number_list` | numb/list | If different stopping criteria are used for each space group, it allows a user to specify a single space group or a subset of space groups numbers in a loop. | 1-230 | | |
-| `_csp_structure_generation_search_space` | `space_group_list` | char/list | If different stopping criteria are used for each space group, it allows a user to specify a single space group or a subset of space groups names in a loop. | | | |
-| `_csp_structure_generation_search_space` | `z_prime` | numb/list | If different stopping criteria are used for each value of Z', it allows a user to specify it in a loop. | \>0 | | |
-| `_csp_structure_generation` | `stage` | numb | To be used in the "Workflow" datablock, specifying the stage number of the generation method. | | | |
-| `_csp_structure_generation` | `preceding_stage` | numb | To be used in the "Workflow" datablock, specifying the stage number of the previous generation method. | | | |
-| `_csp_structure_generation` | `data_block_id` | char | To be used in the "Workflow" datablock, specifying the identifier of the datablock in which the structure generation method is described. | | | |
-| `_csp_structure_generation` | `data_block_label` | char | To be used in the "Workflow" datablock, it is a short, human-readable label of the generation method. | | | "ea", "rs" |
-| `_csp_structure_generation` | `data_block_description` | char | To be used in the "Workflow" datablock, it is a short, human-readable description of the generation method. | | | "Evolutionary Algorithm", "Random Search" |
+| Group | Data Field | Type | Definition | Constraints | Units | Example |
+|-----------------------------------------------|------------------------------------------------|------------|--------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------|-----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------|---------------------|------------------------------------------------------------------------|
+| `_csp` | `structure_generation_space_group_number_list` | List[numb] | Space group selection: a subset (list) specifying which space group numbers were used. | 1-230 | | `[14 2 15 61 19 4 33 29 5 1]` |
+| `_csp` | `structure_generation_space_group_list` | List[char] | Space group selection: it could be "all" or a subset (list) specifying which space groups were used. | Either "all" or list of sg labels | | `["P1" "P-1" "P21" "P21/c" "P21212" "P212121" "Pna21" "Pca21" "Pbca"]` |
+| `_csp` | `structure_generation_method` | char | Structure generation method. | - "Evolutionary Algorithm" (Sec. 3.2): Search methods based on Evolutionary Algorithms.
- "Particle Swarm Optimisation" (Sec. 3.3): Search methods based on Particle Swarm Optimisation.
- "Simulated Annealing" (Sec. 3.4): Search methods based on Monte Carlo Simulated Annealing optimisations.
- "Monte Carlo Parallel Tempering" (Sec. 3.5): Search methods based on Monte Carlo Parallel Tempering optimisations.
- "Random Search" (Sec. 3.6): Search methods based on random sampling.
- "Analogue Templates": Search methods based on templating structures from similar systems.
- Other: Any other structure generation methods. | | "Simulated Annealing" |
+| `_csp` | `structure_generation_method_description` | char | Short description of the method used. | Free text | | |
+| `_csp` | `structure_generation_method_other` | char | If `_csp.structure_generation_method` is "Other", it specifies the label of the method used. | Free text | | |
+| `_csp` | `structure_generation_software` | char | Name of the software used for structure generation. | Free text | | |
+| `_csp` | `structure_generation_software_citation` | char | Details of the software used for structure generation. Either URL to webpage or DOI of the related publication. | Free text | | |
+| `_csp` | `structure_generation_software_version` | char | Version of software used for structure generation. | Free text | | |
+| `_csp` | `structure_generation_density_lower_limit` | numb | Minimum Cell Density. | \>0. | kg m-3 | 800.0 |
+| `_csp` | `structure_generation_density_upper_limit` | numb | Maximum Cell Density. | \>0. | kg m-3 | 1400.0 |
+| `_csp` | `structure_generation_reference_temperature` | numb | Reference temperature for finite-temperature simulations. | \>0. | K | 0.0 |
+| `_csp` | `structure_generation_reference_pressure` | numb | Reference pressure for variable cell calculations. | \>0. | Pa | 100000.0 |
+| `_csp_structure_generation_stopping_criteria` | `description` | List[char] | List of rules for stopping the generation of new structures. This can be a single field or a list of criteria. Additional datafields are present for two popular approaches (max structures and no new low-energy structures added). | Free text | | `["Max Structures" "Low-Energy Structures Unchanged"]` |
+| `_csp_structure_generation_stopping_criteria` | `max_structures_evaluated` | numb | The maximum total number of unique crystal structures that will be generated and evaluated during the search. If it relates to a list of spacegroups in `stopping_criteria_space_group_number_list`, the value applies to all spacegroups in total (see the Examples section below). | \>0 | | 10000 |
+| `_csp_structure_generation_stopping_criteria` | `iterations_without_improvement` | numb | The maximum number of consecutive iterations (generations, MC steps, etc.) where the global minimum (or the lowest few structures) does not change. | \>0 | | 50 |
+| `_csp_structure_generation_stopping_criteria` | `energy_range` | numb | An energy threshold for the selection of low-energy structures to be considered in the convergence criteria. | \>0. | kJ mol-1 | 5.0 |
+| `_csp_structure_generation_stopping_criteria` | `structures_range` | numb | The number of low-energy structures to be considered in the convergence criteria. | \>0 | | 1000 |
+| `_csp_structure_generation_search_space` | `space_group_number_list` | List[numb] | If different stopping criteria are used for each space group, it allows a user to specify a single space group or a subset of space groups numbers in a loop. | 1-230 | | |
+| `_csp_structure_generation_search_space` | `space_group_list` | List[char] | If different stopping criteria are used for each space group, it allows a user to specify a single space group or a subset of space groups names in a loop. | | | |
+| `_csp_structure_generation_search_space` | `z_prime` | List[numb] | If different stopping criteria are used for each value of Z', it allows a user to specify it in a loop. | \>0 | | |
+| `_csp_structure_generation` | `stage` | numb | To be used in the "Workflow" datablock, specifying the stage number of the generation method. | | | |
+| `_csp_structure_generation` | `preceding_stage` | numb | To be used in the "Workflow" datablock, specifying the stage number of the previous generation method. | | | |
+| `_csp_structure_generation` | `data_block_id` | char | To be used in the "Workflow" datablock, specifying the identifier of the datablock in which the structure generation method is described. | | | |
+| `_csp_structure_generation` | `data_block_label` | char | To be used in the "Workflow" datablock, it is a short, human-readable label of the generation method. | | | "ea" |
+| `_csp_structure_generation` | `data_block_description` | char | To be used in the "Workflow" datablock, it is a short, human-readable description of the generation method. | | | "Evolutionary Algorithm" |
### 3.2 Evolutionary Algorithms
Category `_csp.evolutionary_algorithm_[]`: Subgroup for CSP Structure Generation methods that use Evolutionary
-Algorithms. For these fields
-to be used, the `_csp.structure_generation_method` must include "Evolutionary Algorithm".
+Algorithms. For these fields to be used, the `_csp.structure_generation_method` must include "Evolutionary Algorithm".
| Group | Data Field | Type | Definition | Constraints | Units | Example |
|--------------------------------|:------------------------------|:-----|:---------------------------------------------------------------------------------------------------------------------------------------------------------------|:------------|:------|:--------|
@@ -296,8 +293,8 @@ to be used, the `_csp.structure_generation_method` must include "Evolutionary Al
### 3.3 Particle Swarm Optimisation Algorithms
Category `_csp.particle_swarm_optimisation_[]`: Subgroup for CSP Structure Generation methods that use Particle Swarm
-Optimisation. For these
-fields to be used, the `_csp.structure_generation_method` must include "Particle Swarm Optimisation".
+Optimisation. For these fields to be used, the `_csp.structure_generation_method` must include "Particle Swarm
+Optimisation".
| Group | Data Field | Type | Definition | Constraints | Units | Example |
|------------------------------------|:------------------------|:-----|:--------------------------------------------------------------------------------------------------------------------------------------------------|:------------|:------|:--------|
@@ -313,8 +310,7 @@ fields to be used, the `_csp.structure_generation_method` must include "Particle
### 3.4 Simulated Annealing
Category `_csp.simulated_annealing_[]`: Subgroup for CSP Structure Generation methods that use Simulated Annealing. For
-these fields to
-be used, the `_csp.structure_generation_method` must include "Simulated Annealing".
+these fields to be used, the `_csp.structure_generation_method` must include "Simulated Annealing".
| Group | Data Field | Type | Definition | Constraints | Units | Example |
|----------------------------|:----------------------|:-----|:--------------------------------------------------------------------------------------------------|:------------|:------|:--------|
@@ -324,7 +320,7 @@ be used, the `_csp.structure_generation_method` must include "Simulated Annealin
### 3.5 Monte Carlo Parallel Tempering
-Category `_csp.monte_carlo_parallel_tempering_[]`: Subgroup for CSP Structure Generation methods that use Monte Carlo
+Category `_csp_monte_carlo_parallel_tempering.[]`: Subgroup for CSP Structure Generation methods that use Monte Carlo
Parallel tempering. For these fields to be used, the `_csp.structure_generation_method` must be set to "Monte Carlo
Parallel Tempering".
@@ -336,7 +332,7 @@ Parallel Tempering".
### 3.6 Random Search
-Category `_csp.random_search_[]`: Subgroup for CSP Structure Generation methods that use Random algorithms. For these
+Category `_csp_random_search.[]`: Subgroup for CSP Structure Generation methods that use Random algorithms. For these
fields to be used, the `_csp.structure_generation_method` should be set to "Random Search".
| Group | Data Field | Type | Definition | Constraints | Units | Example |
@@ -364,8 +360,7 @@ _csp.structure_generation_stopping_criteria_description "Max Struct
_csp.structure_generation_stopping_criteria_max_structures_evaluated 10000
```
-Combination of different structure generation methods, search limited on most popular space groups for organic
-crystals.
+Combination of different structure generation methods, search limited on most popular space groups for organic crystals.
```text
# Random Search 1
@@ -463,8 +458,8 @@ For the last section, the mandatory data fields to identify and link the differe
The data field `_csp_structure_generation_stopping_criteria.max_structures_evaluated` indicates the _total_ number of
structures generated across the different space groups specified into the
`_csp_structure_generation_space_group_number_list` or
-`_csp_structure_generation_stopping_criteria.space_group_number_list`.
-In the three `Generation Method` datablocks, we show the use of
+`_csp_structure_generation_stopping_criteria.space_group_number_list`. In the three `Generation Method` datablocks, we
+show the use of
`_csp_structure_generation_stopping_criteria.max_structures_evaluated` data fields:
1. In the first `Random Search` approach (Datablock 1), for the space groups **14, 2, 15, 61 and 19**, the criterion is
@@ -533,8 +528,7 @@ For these fields to be used, the `_compchem.method` should be set to "pDFT".
### 4.3 Forcefields
Category `_forcefield.[]`: Subgroup for Computational Chemistry methods that use forcefield or mixed inter/intra
-molecular
-methods. For these fields to be used, the `_compchem.method` should be set to "Forcefield".
+molecular methods. For these fields to be used, the `_compchem.method` should be set to "Forcefield".
| Group | Data Field | Type | Definition | Constraints | Units | Example |
|--------------------------------|:----------------------------|:-----|:---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------|:----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------|:------|:-----------------------------------------------------------------------------------------------------------------|
@@ -551,8 +545,7 @@ methods. For these fields to be used, the `_compchem.method` should be set to "F
### 4.4 Semi-Empirical
Category `_semiempirical.[]`: Subgroup for Computational Chemistry methods that use Semi-Empirical methods. For these
-fields to
-be used, the `_compchem.method` should be set to "Semi Empirical".
+fields to be used, the `_compchem.method` should be set to "Semi Empirical".
| Group | Data Field | Type | Definition | Constraints | Units | Example |
|:-----------------|:---------------------------|:-----|:---------------------------------------------------------------------------------------------------------------|:-------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------|:------|:------------------------------------------------------------------------------------------|
@@ -577,8 +570,7 @@ fields to be used, the `_compchem.method` should be set to "Wavefunction".
### 4.6 ML Potentials
Category `_ml_potential.[]`: Subgroup for Computational Chemistry methods that use machine learning potentials methods.
-For
-these fields to be used, the `_compchem.method` should be set to "ML Potentials".
+For these fields to be used, the `_compchem.method` should be set to "ML Potentials".
| Group | Data Field | Type | Definition | Constraints | Units | Example |
|:----------------|:-----------------------|:-----|:-------------------------------------------------------------------------------------------------------------------------------------------------|:------------|:------|:-----------------------------------|
@@ -593,11 +585,11 @@ these fields to be used, the `_compchem.method` should be set to "ML Potentials"
Category `_free_energy.[]`: Subgroup for Computational Chemistry methods that use free energy methods.
-| Group | Data Field | Type | Definition | Constraints | Units | Example |
-|:---------------|:------------------------|:----------|:-------------------------------------------------------------------------------|:------------|:------|:-------------------------------------------|
-| `_free_energy` | `method` | char | Specifies the name of the approach used to calculate free energies. | Free Text | | - "HA"
- "QHA"
- "PSCP"
- "EC" |
-| `_free_energy` | `reference_temperature` | numb/list | The temperature or list of temperatures at which free energies are calculated. | \>0. | K | `[ 100.0 200.0 300.0 ]` |
-| `_free_energy` | `reference_pressure` | numb/list | The pressure or list of pressures at which free energies are calculated. | \>0. | Pa | `[ 100000.0 200000.0 ]` |
+| Group | Data Field | Type | Definition | Constraints | Units | Example |
+|:---------------|:------------------------|:-----------|:-------------------------------------------------------------------------------|:------------|:------|:-------------------------------------------|
+| `_free_energy` | `method` | char | Specifies the name of the approach used to calculate free energies. | Free Text | | - "HA"
- "QHA"
- "PSCP"
- "EC" |
+| `_free_energy` | `reference_temperature` | List[numb] | The temperature or list of temperatures at which free energies are calculated. | \>0. | K | `[ 100.0 200.0 300.0 ]` |
+| `_free_energy` | `reference_pressure` | List[numb] | The pressure or list of pressures at which free energies are calculated. | \>0. | Pa | `[ 100000.0 200000.0 ]` |
### Examples
@@ -625,8 +617,7 @@ _dft.BZ_integration.grid_dens_Z 0.5
```
Multiple energy evaluation steps and different workflows can be described in a cif file. After specifying parameters for
-each ranking method,
-two possible workflow examples are described:
+each ranking method, two possible workflow examples are described:
* **wf1**: Different methods of increasing computational cost are used. Two single-point hybrid functionals are then
used on the PBE optimised structures.
@@ -823,49 +814,90 @@ improving the human-readability of the CIF file.
### 5.1 Theoretical Structure
-Describes the structure-specific outputs of CSP methods.
-Categories:
+Describes the structure-specific outputs of CSP methods. Categories:
* **`_theoretical_structure.[]`**: Properties of the structure.
* **`_theoretical_structure.csp_[]`**: Stage identifiers in a multistep ranking approach.
-| Group | Data Field | Type | Definition | Constraints | Units | Example |
-|--------------------------|--------------------------------------------|------|-----------------------------------------------------------------------------------------------------------------------------------------------|-------------|---------------------|----------|
-| `_theoretical_structure` | `temperature` | numb | The temperature at which the energy and other properties of the theoretical structure were calculated. | \>=0. | K | 298.15 |
-| `_theoretical_structure` | `pressure` | numb | The pressure at which the energy and other properties of the theoretical structure were calculated. | | Pa | 101325.0 |
-| `_theoretical_structure` | `calculated_density` | numb | The calculated density of the crystal. | \>=0. | kg m-3 | 1420.0 |
-| `_theoretical_structure` | `total_energy` | numb | The total energy of the theoretical structure, i.e. energy relative to all of the nuclei and electrons separated to an infinite distance. | | kJ mol-1 | -1500.5 |
-| `_theoretical_structure` | `absolute_lattice_energy` | numb | The absolute lattice energy of the crystal, i.e. energy relative to all the molecules separated to an infinite distance. | | kJ mol-1 | -1600.8 |
-| `_theoretical_structure` | `absolute_free_energy` | numb | The absolute free energy of the crystal. | | kJ mol-1 | -1450.2 |
-| `_theoretical_structure` | `free_energy_correction` | numb | The correction applied to the lattice energy to obtain the free energy, accounting for vibrational and other thermal effects. | | kJ mol-1 | 50.6 |
-| `_theoretical_structure` | `relative_lattice_energy` | numb | The lattice energy of the theoretical structure relative to the lowest energy structure found in the CSP. | \>=0. | kJ mol-1 | 8.7 |
-| `_theoretical_structure` | `relative_free_energy` | numb | The free energy of the theoretical structure relative to the lowest energy structure found in the CSP. | \>=0. | kJ mol-1 | 2.3 |
-| `_theoretical_structure` | `zero_point_energy_correction` | numb | The ZPE correction included in the energy value. | \>=0. | kJ mol-1 | 0.5 |
-| `_theoretical_structure` | `dispersion_energy_correction` | numb | The dispersion energy correction included in the energy value. | | kJ mol-1 | -4.6 |
-| `_theoretical_structure` | `relative_free_energy` | numb | The free energy of the theoretical structure relative to the lowest energy structure found in the CSP. | \>=0. | kJ mol-1 | 2.3 |
-| `_theoretical_structure` | `energy_uncertainty` | numb | An estimate of the uncertainty associated with the calculated energy of the theoretical structure. | \>=0. | kJ mol-1 | 2.0 |
-| `_theoretical_structure` | `score` | numb | To allow for methods that may rank by criteria other than energies (e.g., based on stability or other desired properties). | | unspecified | 0.3333 |
-| `_theoretical_structure` | `rank` | numb | The rank of the structure when ordered by chosen criteria where 1 is considered to be the most favorable or likely structure. | \>=1 | | 1 |
-| `_theoretical_structure` | `cluster_centre_id` | char | If the structure has been identified as duplicate in a group, the uniqueidentifier of the structure that is the cluster centre of that group. | Free Text | | |
-| `_theoretical_structure` | `cluster_centre_description` | char | If the structure has been identified as duplicate in a group, the label of the structure that is the cluster centre of that group. | Free Text | | |
-| `_theoretical_structure` | `experimental_match_id` | char | If the theoretical structure matches an experimental structure, specify the (possibly unique) identifier of the latter. | Free Text | | |
-| `_theoretical_structure` | `experimental_match_database` | char | If the theoretical structure matches an experimental structure, specify the database or location the latter. | Free Text | | |
-| `_theoretical_structure` | `experimental_match_description` | char | If the theoretical structure matches an experimental structure, this data field allows to include any additional information. | Free Text | | |
-| `_theoretical_structure` | `reference_temperature` | numb | In the case of free-energy calculations, specify the reference temperature. | \>=0. | K | |
-| `_theoretical_structure` | `reference_pressure` | numb | In the case of free-energy calculations, specify the reference pressure. | \>=0. | Pa | |
-| `_theoretical_structure` | `csp_input_system_description` | char | Human-readable description of the input system data block. | | | |
-| `_theoretical_structure` | `csp_input_system_id` | char | Identifier of the input system data block. | | | |
-| `_theoretical_structure` | `csp_workflow_description` | char | Human-readable description of the workflow data block. | | | |
-| `_theoretical_structure` | `csp_workflow_id` | char | Identifier of the workflow data block. | | | |
-| `_theoretical_structure` | `csp_generation_stage_description` | char | Human-readable description of the structure generation method data block. | | | |
-| `_theoretical_structure` | `csp_generation_stage_id` | char | Identifier of the structure generation method data block. | | | |
-| `_theoretical_structure` | `csp_ranking_stage_description` | char | Human-readable description of the structure ranking method data block. | | | |
-| `_theoretical_structure` | `csp_ranking_stage_id` | char | Identifier of the structure ranking method data block. | | | |
-| `_theoretical_structure` | `csp_step_description` | char | Human-readable description of the intermediate step (e.g. a clustering algorithm) data block that was applied to this structure. | | | |
-| `_theoretical_structure` | `csp_step_id` | char | Identifier of the intermediate step data block that was applied to this structure. | | | |
-| `_theoretical_structure` | `csp_previous_stage_structure_description` | char | Human-readable description of the data block of the structure from previous stage. This is the structure used as input for the current stage. | | | |
-| `_theoretical_structure` | `csp_previous_stage_structure_id` | char | Identifier of the data block of the structure from previous stage. | | | |
-| `_theoretical_structure` | `csp_initial_spacegroup_number` | char | The spacegroup of the structure at the initial CSP stage, before any geometry optimisation. | 1-232 | | 14 |
+| Group | Data Field | Type | Definition | Constraints | Units | Example |
+|-------------------------------------|--------------------------------------------|------------|-----------------------------------------------------------------------------------------------------------------------------------------------|---------------------------------------------------------------------|-------------------------------------|----------|
+| `_theoretical_structure` | `temperature` | numb | The temperature at which the energy and other properties of the theoretical structure were calculated. | \>=0. | K | 298.15 |
+| `_theoretical_structure` | `pressure` | numb | The pressure at which the energy and other properties of the theoretical structure were calculated. | | Pa | 101325.0 |
+| `_theoretical_structure` | `reference_temperature` | numb | In the case of free-energy calculations, specify the reference temperature. | \>=0. | K | |
+| `_theoretical_structure` | `reference_pressure` | numb | In the case of free-energy calculations, specify the reference pressure. | \>=0. | Pa | |
+| `_theoretical_structure` | `calculated_density` | numb | The calculated density of the crystal. | \>=0. | kg m-3 | 1420.0 |
+| `_theoretical_structure` | `total_energy` | numb | The total energy of the theoretical structure, i.e. energy relative to all of the nuclei and electrons separated to an infinite distance. | | kJ mol-1 | -1500.5 |
+| `_theoretical_structure` | `absolute_lattice_energy` | numb | The absolute lattice energy of the crystal, i.e. energy relative to all the molecules separated to an infinite distance. | | kJ mol-1 | -1600.8 |
+| `_theoretical_structure` | `absolute_free_energy` | numb | The absolute free energy of the crystal. | | kJ mol-1 | -1450.2 |
+| `_theoretical_structure` | `free_energy_correction` | numb | The correction applied to the lattice energy to obtain the free energy, accounting for vibrational and other thermal effects. | | kJ mol-1 | 50.6 |
+| `_theoretical_structure` | `relative_lattice_energy` | numb | The lattice energy of the theoretical structure relative to the lowest energy structure found in the CSP. | \>=0. | kJ mol-1 | 8.7 |
+| `_theoretical_structure` | `relative_free_energy` | numb | The free energy of the theoretical structure relative to the lowest energy structure found in the CSP. | \>=0. | kJ mol-1 | 2.3 |
+| `_theoretical_structure` | `zero_point_energy_correction` | numb | The ZPE correction included in the energy value. | \>=0. | kJ mol-1 | 0.5 |
+| `_theoretical_structure` | `dispersion_energy_correction` | numb | The dispersion energy correction included in the energy value. | | kJ mol-1 | -4.6 |
+| `_theoretical_structure` | `formation_energy` | numb | In convex hull phase diagram, it indicates the energy of formation (or mixing energy). | | kJ mol-1 | -60.6 |
+| `_theoretical_structure` | `decomposition_energy` | numb | In convex hull phase diagram, it indicates the decomposition energy. | | kJ mol-1 | -2.5 |
+| `_theoretical_structure` | `energy_above_hull` | numb | In convex hull phase diagram, it indicates the energy energy above the convex hull. | \>=0. | kJ mol-1 | 6.0 |
+| `_theoretical_structure` | `energy_uncertainty` | numb | An estimate of the uncertainty associated with the calculated energy of the theoretical structure. | \>=0. | kJ mol-1 | 2.0 |
+| `_theoretical_structure` | `score` | numb | To allow for methods that may rank by criteria other than energies (e.g., based on stability or other desired properties). | | unspecified | 0.3333 |
+| `_theoretical_structure` | `rank` | numb | The rank of the structure when ordered by chosen criteria where 1 is considered to be the most favorable or likely structure. | \>=1 | | 1 |
+| `_theoretical_structure` | `cluster_centre_id` | char | If the structure has been identified as duplicate in a group, the uniqueidentifier of the structure that is the cluster centre of that group. | Free Text | | |
+| `_theoretical_structure` | `cluster_centre_description` | char | If the structure has been identified as duplicate in a group, the label of the structure that is the cluster centre of that group. | Free Text | | |
+| `_theoretical_structure` | `experimental_match_id` | char | If the theoretical structure matches an experimental structure, specify the (possibly unique) identifier of the latter. | Free Text | | |
+| `_theoretical_structure` | `experimental_match_database` | char | If the theoretical structure matches an experimental structure, specify the database or location the latter. | Free Text | | |
+| `_theoretical_structure` | `experimental_match_description` | char | If the theoretical structure matches an experimental structure, this data field allows to include any additional information. | Free Text | | |
+| `_theoretical_structure` | `stress_tensor` | Mat[numb] | A 3x3 stress tensor. | \>=0. | Pa | |
+| `_theoretical_structure_atom` | `force_x` | numb | Cartesian component of the forces acting on atoms along the x-axis. | | kJ mol-1 nm-1 | |
+| `_theoretical_structure_atom` | `force_y` | numb | Cartesian component of the forces acting on atoms along the y-axis. | | kJ mol-1 nm-1 | |
+| `_theoretical_structure_atom` | `force_z` | numb | Cartesian component of the forces acting on atoms along the z-axis. | | kJ mol-1 nm-1 | |
+| `_theoretical_structure_atom` | `hessian` | Mat[numb] | A 3x3 per-atom Hessian matrix. | | kJ mol-1 nm-2 | |
+| `_theoretical_structure_atom` | `charge` | numb | Per-atom partial charge. | | e | |
+| `_theoretical_structure_property` | `bandgap` | numb | The energy difference between the valence band maximum and the conduction band minimum. | | kJ mol-1 | |
+| `_theoretical_structure_property` | `bandgap_is_direct` | bool | Indicates whether the valence band maximum and conduction band minimum occur at the same k-point in reciprocal space. | | | |
+| `_theoretical_structure_property` | `fermi_energy` | numb | The Fermi energy of the theoretical structure. | | kJ mol-1 | |
+| `_theoretical_structure_property` | `valence_band_maximum_energy` | numb | The energy of the highest occupied electronic state in the valence band. | | kJ mol-1 | |
+| `_theoretical_structure_property` | `conduction_band_minimum_energy` | numb | The energy of the lowest unoccupied electronic state in the conduction band. | | kJ mol-1 | |
+| `_theoretical_structure_property` | `electron_effective_mass` | numb | The effective mass of electrons. | | me | |
+| `_theoretical_structure_property` | `hole_effective_mass` | numb | The effective mass of holes. | | me | |
+| `_theoretical_structure_property` | `total_magnetic_moment` | numb | The total magnetic moment of the structure. | | μB | |
+| `_theoretical_structure_property` | `magnetic_ordering` | char | The magnetic ordering state of the structure: ferromagnetic, antiferromagnetic, ferrimagnetic, non-magnetic, etc. | | | |
+| `_theoretical_structure_property` | `magnetic_anisotropy_energy` | numb | The energy difference associated with aligning the magnetisation along different crystallographic directions. | | kJ mol-1 | |
+| `_theoretical_structure_property` | `elastic_tensor` | Mat[numb] | The 6x6 matrix of the independent components of the stiffness tensor. | | Pa | |
+| `_theoretical_structure_property` | `bulk_modulus` | numb | A measure of the resistance of the structure to uniform compression. | | Pa | |
+| `_theoretical_structure_property` | `shear_modulus` | numb | A measure of the resistance of the structure to shear deformation. | | Pa | |
+| `_theoretical_structure_property` | `young_modulus` | numb | The ratio of uniaxial stress to uniaxial strain describing the stiffness of the material. | | Pa | |
+| `_theoretical_structure_property` | `poisson_ratio` | numb | The ratio of transverse strain to axial strain under uniaxial loading. | | | |
+| `_theoretical_structure_property` | `constant_volume_heat_capacity` | numb | The heat capacity arising from lattice vibrations under conditions of constant volume. | | J mol-1 K-1 | |
+| `_theoretical_structure_property` | `constant_pressure_heat_capacity` | numb | The heat capacity arising from lattice vibrations under conditions of constant pressure. | | J mol-1 K-1 | |
+| `_theoretical_structure_property` | `thermal_expansion_tensor` | Mat[numb] | The 3x3 matrix with thermal expansion coefficients. | | K-1 | |
+| `_theoretical_structure_property` | `electrical_conductivity_tensor` | Mat[numb] | The 3x3 matrix with electrical conductivity coefficients. | | S m-1 | |
+| `_theoretical_structure_property` | `seebeck_coefficient_tensor` | Mat[numb] | The 3x3 matrix with Seebeck coefficients. | | V K-1 | |
+| `_theoretical_structure_property` | `electronic_thermal_conductivity_tensor` | Mat[numb] | The 3x3 matrix with electronic thermal conductivity coefficients. | | W m-1 K-1 | |
+| `_theoretical_structure_property` | `lattice_thermal_conductivity_tensor` | Mat[numb] | The 3x3 matrix with lattice thermal conductivity coefficients. | | W m-1 K-1 | |
+| `_theoretical_structure_band` | `kpoint_id` | char | To be used in a loop, optional label ("gamma", X, L, K, etc.) of the kpoint. | | | |
+| `_theoretical_structure_band` | `kpoint_coord` | List[numb] | To be used in a loop, fractional reciprocal-space coordinates of the kpoint. | | | |
+| `_theoretical_structure_band` | `spin_component` | char | To be used in a loop, the spin component ("up" or "down"). | - "up": "The spin up component" - "down": "The spin down component" | | |
+| `_theoretical_structure_band` | `eigenvalues` | List[numb] | To be used in a loop, Band energies at the specified kpoint. | | kJ mol-1 | |
+| `_theoretical_structure_dos` | `energy` | numb | To be used in a loop, the energy value for a DOS analysis | | kJ mol-1 | |
+| `_theoretical_structure_dos` | `density` | numb | To be used in a loop, the density of states at the specified energy. | | | |
+| `_theoretical_structure_dos` | `spin_component` | char | To be used in a loop, the spin component ("up" or "down"). | - "up": "The spin up component" - "down": "The spin down component" | | |
+| `_theoretical_structure_phonon` | `qpoint_id` | char | To be used in a loop, optional label ("gamma", X, L, K, etc.) of the qpoint. | | | |
+| `_theoretical_structure_phonon` | `qpoint_coord` | List[numb] | To be used in a loop, fractional reciprocal-space coordinates of the qpoint. | | | |
+| `_theoretical_structure_phonon` | `frequencies` | List[numb] | To be used in a loop, phonon frequencies of all branches at the specified q-point. | | cm-1 | |
+| `_theoretical_structure_phonon_dos` | `frequency` | numb | To be used in a loop, the frequency value for a phonon DOS analysis. | | cm-1 | |
+| `_theoretical_structure_phonon_dos` | `density` | numb | To be used in a loop, the density of states at the specified frequency. | | | |
+| `_theoretical_structure` | `csp_input_system_description` | char | Human-readable description of the input system data block. | | | |
+| `_theoretical_structure` | `csp_input_system_id` | char | Identifier of the input system data block. | | | |
+| `_theoretical_structure` | `csp_workflow_description` | char | Human-readable description of the workflow data block. | | | |
+| `_theoretical_structure` | `csp_workflow_id` | char | Identifier of the workflow data block. | | | |
+| `_theoretical_structure` | `csp_generation_stage_description` | char | Human-readable description of the structure generation method data block. | | | |
+| `_theoretical_structure` | `csp_generation_stage_id` | char | Identifier of the structure generation method data block. | | | |
+| `_theoretical_structure` | `csp_ranking_stage_description` | char | Human-readable description of the structure ranking method data block. | | | |
+| `_theoretical_structure` | `csp_ranking_stage_id` | char | Identifier of the structure ranking method data block. | | | |
+| `_theoretical_structure` | `csp_step_description` | char | Human-readable description of the intermediate step (e.g. a clustering algorithm) data block that was applied to this structure. | | | |
+| `_theoretical_structure` | `csp_step_id` | char | Identifier of the intermediate step data block that was applied to this structure. | | | |
+| `_theoretical_structure` | `csp_previous_stage_structure_description` | char | Human-readable description of the data block of the structure from previous stage. This is the structure used as input for the current stage. | | | |
+| `_theoretical_structure` | `csp_previous_stage_structure_id` | char | Identifier of the data block of the structure from previous stage. | | | |
+| `_theoretical_structure` | `csp_initial_spacegroup_number` | char | The spacegroup of the structure at the initial CSP stage, before any geometry optimisation. | 1-232 | | 14 |
Details on composition, unit cell, symmetry, and atomic coordinates can be specified through the CIF Core dictionary.
@@ -1289,8 +1321,7 @@ _csp_conformer.clustering_rmsd_cutoff 0.4
As there are currently no data fields describing gas-phase simulations, additional details can be added using the
general `_csp_step_variable.label` and `_csp_step_variable.value` data fields. As a rule of thumb, parameters label
-should be the ones
-specified in programs input files.
+should be the ones specified in programs input files.
Cluster structures using the Crystal Packing Similarity tool:
@@ -1380,17 +1411,16 @@ A few guidelines are adopted in the description of specific data fields as highl
| CompChem | `method` | Semi-Empirical | Semi Empirical |
In addition, the Structure Ranking `method` "ML Potential" refers to methods using *ad hoc* descriptors for neural
-network training to directly compute energy and forces.
-On the other hand, ML models used to parameterise models constants should be classified in the related method.
-For example, forcefield constants parameterised with a deep neural network should be classified as "Forcefield".
+network training to directly compute energy and forces. On the other hand, ML models used to parameterise models
+constants should be classified in the related method. For example, forcefield constants parameterised with a deep neural
+network should be classified as "Forcefield".
## 8. Future Developments
### 8.1 Improvements to the CSP Core Dictionary
-A few areas relevant to CSP have not been explored yet and might be included in later updates of the dictionary.
-In general, new or specific methods can use the "Other" option and specify possible publications describing the
-workflow.
+A few areas relevant to CSP have not been explored yet and might be included in later updates of the dictionary. In
+general, new or specific methods can use the "Other" option and specify possible publications describing the workflow.
A list of missing sections is shown below:
@@ -1410,9 +1440,9 @@ A list of missing sections is shown below:
### 8.2 A Computational Chemistry Dictionary
The `_csp` prefix in energy/scoring methods and output structures have been intentionally left out so that the present
-data fields could be used as the basis for the development of a more general computational chemistry dictionary.
-While this is currently limited to a selection of data fields relevant to CSP application, below is an example of how
-these can be used to describe a single geometry optimisation on a known structure:
+data fields could be used as the basis for the development of a more general computational chemistry dictionary. While
+this is currently limited to a selection of data fields relevant to CSP application, below is an example of how these
+can be used to describe a single geometry optimisation on a known structure:
```text
data_optimised_structure
diff --git a/Dictionaries/DFT/dft.md b/Documentation/DFT/dft.md
similarity index 100%
rename from Dictionaries/DFT/dft.md
rename to Documentation/DFT/dft.md
diff --git a/Dictionaries/Forcefields/ff.md b/Documentation/Forcefields/ff.md
similarity index 100%
rename from Dictionaries/Forcefields/ff.md
rename to Documentation/Forcefields/ff.md
diff --git a/Examples/01_Org_MCPT_Minimal/ReadMe.md b/Examples/01_Org_MCPT_Minimal/ReadMe.md
index ddbc92d..e31411c 100644
--- a/Examples/01_Org_MCPT_Minimal/ReadMe.md
+++ b/Examples/01_Org_MCPT_Minimal/ReadMe.md
@@ -19,7 +19,7 @@ The datablock (in file `csp_input.cif`) starts by introducing three identifiers
- The (human-readable) chemical name `"methyl 2-aminobenzoate"` of the compound
- A unique identifier that can be used for an internal storage or database (being target XXIX of the 7th Blind Test, we
- used `BT-XXX`)
+ used `BT-XXIX`)
- A datablock unique ID (`0d430939-34a3-4fc1-bf49-d04e39580fbc`).
Only the latter will be used to link output structures to the input datablock.
diff --git a/Examples/02_Org_Multi_Stoich/structure_ranking_methods.cif b/Examples/02_Org_Multi_Stoich/structure_ranking_methods.cif
index 530da4a..d39ff40 100644
--- a/Examples/02_Org_Multi_Stoich/structure_ranking_methods.cif
+++ b/Examples/02_Org_Multi_Stoich/structure_ranking_methods.cif
@@ -23,7 +23,7 @@ data_gaff
_forcefield.long_range_electrostatic "PME"
_forcefield.vdw_term "LJ(epsilon,sigma)"
- _forcefield.long_range_electrostatic "LJ-PME"
+ _forcefield.long_range_vdw "LJ-PME"
_forcefield.combination_rule "Lorentz-Berthelot"
diff --git a/Examples/03_Org_ROY/structure_ranking_methods.cif b/Examples/03_Org_ROY/structure_ranking_methods.cif
index 6fc114a..5777829 100644
--- a/Examples/03_Org_ROY/structure_ranking_methods.cif
+++ b/Examples/03_Org_ROY/structure_ranking_methods.cif
@@ -62,7 +62,7 @@ data_MPLAMS
_forcefield.long_range_electrostatic "PME"
_forcefield.vdw_term "Buckhingham"
- _forcefield.long_range_electrostatic "LJ-PME"
+ _forcefield.long_range_vdw "LJ-PME"
_forcefield.combination_rule "Lorentz-Berthelot"
diff --git a/Examples/03_Org_ROY/structures.cif b/Examples/03_Org_ROY/structures.cif
index 9e95040..5e0fbf5 100644
--- a/Examples/03_Org_ROY/structures.cif
+++ b/Examples/03_Org_ROY/structures.cif
@@ -13,7 +13,7 @@
#
#######################################################################
-data_0001_Y_Energy_0.000_Density_1.5366 New: P21/n
+data_0001_Y_Energy_0.000_Density_1.5366 # New:P21/n
_csp_data_block.class "Theoretical Structure"
_csp_data_block.id 8ce7a694-7e65-4970-abd3-68b3ec430b58
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
@@ -124,7 +124,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0002_YT04_Energy_0.642_Density_1.5573 New: P21/n
+data_0002_YT04_Energy_0.642_Density_1.5573 # New:P21/n
_csp_data_block.class "Theoretical Structure"
_csp_data_block.id 8882892f-bd95-4e55-bac5-280d141d411b
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
@@ -235,7 +235,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0003_R_Energy_0.825_Density_1.5196 New: P-1
+data_0003_R_Energy_0.825_Density_1.5196 # New:P-1
_csp_data_block.class "Theoretical Structure"
_csp_data_block.id 2d665cab-aaee-4219-aeec-636e37ccfcd1
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
@@ -344,7 +344,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0004_OP_Energy_1.607_Density_1.5392 New: P21/n
+data_0004_OP_Energy_1.607_Density_1.5392 # New:P21/n
_csp_data_block.class "Theoretical Structure"
_csp_data_block.id 88e6cb8f-5557-4a76-8d35-5c6285b5a0a5
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
@@ -455,7 +455,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0005_YN_Energy_2.313_Density_1.5183 New: P-1
+data_0005_YN_Energy_2.313_Density_1.5183 # New:P-1
_csp_data_block.class "Theoretical Structure"
_csp_data_block.id 9d22b82d-9603-449a-98d7-9aa049c4d1bd
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
@@ -564,7 +564,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0006_Y04_Energy_2.417_Density_1.5386 New: P-1
+data_0006_Y04_Energy_2.417_Density_1.5386 # New:P-1
_csp_data_block.class "Theoretical Structure"
_csp_data_block.id db60063a-8e74-405c-935f-17b7506bac0c
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
@@ -673,7 +673,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0007_R05_Energy_2.607_Density_1.5222 New: P21
+data_0007_R05_Energy_2.607_Density_1.5222 # New:P21
_csp_data_block.class "Theoretical Structure"
_csp_data_block.id 201e9951-b7e6-45a2-a1a3-dbb4da82c577
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
@@ -837,7 +837,7 @@ C24 H18 1_555 1_555
#
#######################################################################
-data_0008_Energy_2.682_Density_1.5038 New: Pbca
+data_0008_Energy_2.682_Density_1.5038 # New:Pbca
_csp_data_block.class "Theoretical Structure"
_csp_data_block.id c664bcce-3b68-4c4e-ae72-b9c90d61830e
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
@@ -952,7 +952,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0009_Energy_2.706_Density_1.5330 New: P-1
+data_0009_Energy_2.706_Density_1.5330 # New:P-1
_csp_data_block.class "Theoretical Structure"
_csp_data_block.id 5a8b1010-5af2-4ba7-92ff-2f7f762f5f0e
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
@@ -1061,7 +1061,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0010_PO13_Energy_2.799_Density_1.5686 New: P21/c
+data_0010_PO13_Energy_2.799_Density_1.5686 # New:P21/c
_csp_data_block.class "Theoretical Structure"
_csp_data_block.id 9eb4c8d4-649f-49e5-a4d9-befa34a03682
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
@@ -1172,7 +1172,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0011_Energy_2.972_Density_1.5307 New: P21/c
+data_0011_Energy_2.972_Density_1.5307 # New:P21/c
_csp_data_block.class "Theoretical Structure"
_csp_data_block.id 1452cefb-502e-47fa-9d84-9e53e94e25f6
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
@@ -1283,7 +1283,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0012_ON_Energy_3.016_Density_1.5208 New: P21/c
+data_0012_ON_Energy_3.016_Density_1.5208 # New:P21/c
_csp_data_block.class "Theoretical Structure"
_csp_data_block.id a730ff1e-b761-4010-b2e3-143c8e760ac3
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
@@ -1394,7 +1394,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0013_Energy_3.045_Density_1.5247 New: P-1
+data_0013_Energy_3.045_Density_1.5247 # New:P-1
_csp_data_block.class "Theoretical Structure"
_csp_data_block.id b4751438-55c8-4a29-881d-c7d0ac3a2c66
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
@@ -1503,7 +1503,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0014_Energy_3.392_Density_1.5376 New: P21/c
+data_0014_Energy_3.392_Density_1.5376 # New:P21/c
_csp_data_block.class "Theoretical Structure"
_csp_data_block.id c8090805-7f8f-49f2-bdd2-4339b6663c90
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
@@ -1614,7 +1614,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0015_Energy_3.644_Density_1.5502 New: P21/n
+data_0015_Energy_3.644_Density_1.5502 # New:P21/n
_csp_data_block.class "Theoretical Structure"
_csp_data_block.id 58b19ddf-23cf-4f82-8a23-8e83018a11a0
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
@@ -1725,7 +1725,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0016_Energy_3.747_Density_1.5045 New: P212121
+data_0016_Energy_3.747_Density_1.5045 # New:P212121
_csp_data_block.class "Theoretical Structure"
_csp_data_block.id 977340cb-e7be-451e-9b0b-729e89f1b935
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
@@ -1836,7 +1836,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0017_Energy_3.785_Density_1.5449 New: P212121
+data_0017_Energy_3.785_Density_1.5449 # New:P212121
_csp_data_block.class "Theoretical Structure"
_csp_data_block.id 2425b36d-c581-41f5-89bd-ec43c6fe63c2
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
@@ -1947,7 +1947,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0018_Energy_4.124_Density_1.5404 New: C2/c
+data_0018_Energy_4.124_Density_1.5404 # New:C2/c
_csp_data_block.class "Theoretical Structure"
_csp_data_block.id 6aa592a8-fa7f-45c3-b955-f8124c163293
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
@@ -2062,7 +2062,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0019_Energy_4.167_Density_1.5226 New: P21/c
+data_0019_Energy_4.167_Density_1.5226 # New:P21/c
_csp_data_block.class "Theoretical Structure"
_csp_data_block.id ce66120e-3095-4f16-b4e7-b0e3f16e3e2d
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
@@ -2173,7 +2173,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0020_Energy_4.239_Density_1.4907 New: P21/n
+data_0020_Energy_4.239_Density_1.4907 # New:P21/n
_csp_data_block.class "Theoretical Structure"
_csp_data_block.id 8ac21b01-b10d-4600-a3ff-b47c9289b26d
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
@@ -2284,7 +2284,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0021_Energy_4.241_Density_1.5430 New: P21/c
+data_0021_Energy_4.241_Density_1.5430 # New:P21/c
_csp_data_block.class "Theoretical Structure"
_csp_data_block.id db09d27b-54bc-4f1a-a1e9-7409780cfbe2
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
@@ -2395,7 +2395,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0022_Energy_4.258_Density_1.5541 New: P21/c
+data_0022_Energy_4.258_Density_1.5541 # New:P21/c
_csp_data_block.class "Theoretical Structure"
_csp_data_block.id d4509118-1e98-4cde-9005-0a573edc4f65
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
@@ -2506,7 +2506,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0023_ORP_Energy_4.290_Density_1.5081 New: Pbca
+data_0023_ORP_Energy_4.290_Density_1.5081 # New:Pbca
_csp_data_block.class "Theoretical Structure"
_csp_data_block.id 8deb4157-85ca-4ac4-a55d-b282e8e1494f
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
@@ -2621,7 +2621,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0024_Energy_4.371_Density_1.5176 New: P21/c
+data_0024_Energy_4.371_Density_1.5176 # New:P21/c
_csp_data_block.class "Theoretical Structure"
_csp_data_block.id 8cc9a9e1-775c-4546-b49e-763e0027b7bd
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
@@ -2732,7 +2732,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0025_Energy_4.460_Density_1.5689 New: P-1
+data_0025_Energy_4.460_Density_1.5689 # New:P-1
_csp_data_block.class "Theoretical Structure"
_csp_data_block.id 85cef1e9-9361-4411-92c2-0252b79c302f
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
@@ -2841,7 +2841,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0026_Energy_4.469_Density_1.5269 New: P21/c
+data_0026_Energy_4.469_Density_1.5269 # New:P21/c
_csp_data_block.class "Theoretical Structure"
_csp_data_block.id 47f10a24-060f-4f9e-971d-6f21d04164cc
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
@@ -2952,7 +2952,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0027_Energy_4.516_Density_1.5169 New: P21/c
+data_0027_Energy_4.516_Density_1.5169 # New:P21/c
_csp_data_block.class "Theoretical Structure"
_csp_data_block.id 7272bd01-4a66-4eef-abb0-aa7092b3e057
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
@@ -3063,7 +3063,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0028_Energy_4.593_Density_1.5479 New: P21/n
+data_0028_Energy_4.593_Density_1.5479 # New:P21/n
_csp_data_block.class "Theoretical Structure"
_csp_data_block.id 4842cdc8-ab27-4816-b22e-d4cd389abaa5
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
@@ -3174,7 +3174,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0029_Energy_4.723_Density_1.5638 New: P21/c
+data_0029_Energy_4.723_Density_1.5638 # New:P21/c
_csp_data_block.class "Theoretical Structure"
_csp_data_block.id c4f13d82-cf0e-413a-a4a6-50e6ad0ce8ee
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
@@ -3285,7 +3285,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0030_Energy_4.749_Density_1.5642 New: P21/n
+data_0030_Energy_4.749_Density_1.5642 # New:P21/n
_csp_data_block.class "Theoretical Structure"
_csp_data_block.id d1399b86-594a-4c7c-93d0-a31b98928831
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
@@ -3396,7 +3396,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0031_Energy_4.751_Density_1.5197 New: C2/c
+data_0031_Energy_4.751_Density_1.5197 # New:C2/c
_csp_data_block.class "Theoretical Structure"
_csp_data_block.id a36e5377-d3ba-4cb5-bf0b-851eee5b9e56
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
@@ -3511,7 +3511,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0032_R18_Energy_4.860_Density_1.5207 New: P-1
+data_0032_R18_Energy_4.860_Density_1.5207 # New:P-1
_csp_data_block.class "Theoretical Structure"
_csp_data_block.id 77dab43f-307d-4f3d-9982-311f9d13a14b
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
@@ -3675,7 +3675,7 @@ C24 H18 1_555 1_555
#
#######################################################################
-data_0033_Energy_4.868_Density_1.5199 New: P21/c
+data_0033_Energy_4.868_Density_1.5199 # New:P21/c
_csp_data_block.class "Theoretical Structure"
_csp_data_block.id a3818a4d-49d8-4d7d-b5ef-7a01d1389aa2
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
@@ -3786,7 +3786,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0034_Energy_4.992_Density_1.4742 New: P21/c
+data_0034_Energy_4.992_Density_1.4742 # New:P21/c
_csp_data_block.class "Theoretical Structure"
_csp_data_block.id 322745e6-a048-4fbd-85a5-0e25e2236447
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
@@ -3897,7 +3897,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0035_Energy_5.055_Density_1.5572 New: P21/c
+data_0035_Energy_5.055_Density_1.5572 # New:P21/c
_csp_data_block.class "Theoretical Structure"
_csp_data_block.id 09fa35f4-3c42-47f4-b27b-9960edeec9f2
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
@@ -4008,7 +4008,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0036_Energy_5.142_Density_1.5193 New: P21/c
+data_0036_Energy_5.142_Density_1.5193 # New:P21/c
_csp_data_block.class "Theoretical Structure"
_csp_data_block.id fd92fa9f-3bbf-4d54-9b8a-dec8effcaee2
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
@@ -4119,7 +4119,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0037_RPL_Energy_5.160_Density_1.5026 New: Pbca
+data_0037_RPL_Energy_5.160_Density_1.5026 # New:Pbca
_csp_data_block.class "Theoretical Structure"
_csp_data_block.id dc817f89-5f9d-4747-a578-b4d1386f562f
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
@@ -4289,7 +4289,7 @@ C24 H18 1_555 1_555
#
#######################################################################
-data_0038_Energy_5.236_Density_1.5015 New: P21/c
+data_0038_Energy_5.236_Density_1.5015 # New:P21/c
_csp_data_block.class "Theoretical Structure"
_csp_data_block.id 9cb52117-0197-4b2c-bcf2-7585dc7c3a97
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
@@ -4400,7 +4400,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0039_Energy_5.252_Density_1.5349 New: Fdd2
+data_0039_Energy_5.252_Density_1.5349 # New:Fdd2
_csp_data_block.class "Theoretical Structure"
_csp_data_block.id f42a928f-1369-4117-b1a8-85d621fd3923
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
@@ -4523,7 +4523,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0040_Energy_5.269_Density_1.4867 New: P212121
+data_0040_Energy_5.269_Density_1.4867 # New:P212121
_csp_data_block.class "Theoretical Structure"
_csp_data_block.id e9098496-9866-47ac-99e6-3bc1fa374c80
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
@@ -4634,7 +4634,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0041_Energy_5.309_Density_1.5464 New: P21/c
+data_0041_Energy_5.309_Density_1.5464 # New:P21/c
_csp_data_block.class "Theoretical Structure"
_csp_data_block.id 1967816a-ca86-4c65-8ba1-df3aee27be27
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
@@ -4745,7 +4745,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0042_Energy_5.436_Density_1.5260 New: P21/n
+data_0042_Energy_5.436_Density_1.5260 # New:P21/n
_csp_data_block.class "Theoretical Structure"
_csp_data_block.id d19b7353-eeb8-477c-b77e-ddc0e0af3f8b
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
@@ -4856,7 +4856,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0043_Energy_5.465_Density_1.4976 New: P21/n
+data_0043_Energy_5.465_Density_1.4976 # New:P21/n
_csp_data_block.class "Theoretical Structure"
_csp_data_block.id 8c498c61-ca73-4f17-b49b-ddbebdfa2227
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
@@ -4967,7 +4967,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0044_Energy_5.610_Density_1.5129 New: P21/c
+data_0044_Energy_5.610_Density_1.5129 # New:P21/c
_csp_data_block.class "Theoretical Structure"
_csp_data_block.id b0d0fb4b-c83b-4167-9193-7f8b310ca9e3
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
@@ -5078,7 +5078,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0045_Energy_5.615_Density_1.5277 New: P212121
+data_0045_Energy_5.615_Density_1.5277 # New:P212121
_csp_data_block.class "Theoretical Structure"
_csp_data_block.id e1ad8897-9209-4b3f-9dfb-1ec2604c9b87
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
@@ -5189,7 +5189,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0046_Energy_5.650_Density_1.5372 New: P21/c
+data_0046_Energy_5.650_Density_1.5372 # New:P21/c
_csp_data_block.class "Theoretical Structure"
_csp_data_block.id ad78c840-3e8a-43e7-8d00-c8f90767da06
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
@@ -5300,7 +5300,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0047_Energy_5.658_Density_1.5057 New: P21/c
+data_0047_Energy_5.658_Density_1.5057 # New:P21/c
_csp_data_block.class "Theoretical Structure"
_csp_data_block.id 58d7d36f-69bf-499e-8a3d-665c6a110e1b
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
@@ -5411,7 +5411,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0048_Energy_5.693_Density_1.5271 New: P-1
+data_0048_Energy_5.693_Density_1.5271 # New:P-1
_csp_data_block.class "Theoretical Structure"
_csp_data_block.id 5a1ca1ee-bb4e-45d1-a27a-f21167b0818e
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
@@ -5520,7 +5520,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0049_Energy_5.737_Density_1.5071 New: P21/c
+data_0049_Energy_5.737_Density_1.5071 # New:P21/c
_csp_data_block.class "Theoretical Structure"
_csp_data_block.id 87faf4ae-93bb-438f-8bfd-673ba32e9bd4
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
@@ -5631,7 +5631,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0050_Energy_5.753_Density_1.5283 New: P-1
+data_0050_Energy_5.753_Density_1.5283 # New:P-1
_csp_data_block.class "Theoretical Structure"
_csp_data_block.id d81b204d-076c-47c8-b47c-eb720c258c72
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
@@ -5740,7 +5740,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0051_Energy_5.766_Density_1.5055 New: I2
+data_0051_Energy_5.766_Density_1.5055 # New:I2
_csp_data_block.class "Theoretical Structure"
_csp_data_block.id ab513748-eb22-4371-8513-a1b513c78f33
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
@@ -5851,7 +5851,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0052_Energy_5.791_Density_1.4859 New: P21/n
+data_0052_Energy_5.791_Density_1.4859 # New:P21/n
_csp_data_block.class "Theoretical Structure"
_csp_data_block.id 85400a2a-d511-4fd8-ac4b-3d5d46bd221d
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
@@ -5962,7 +5962,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0053_Energy_5.800_Density_1.4957 New: P-1
+data_0053_Energy_5.800_Density_1.4957 # New:P-1
_csp_data_block.class "Theoretical Structure"
_csp_data_block.id e2973463-9b1f-4c59-ba07-1cb7d465ef23
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
@@ -6071,7 +6071,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0054_Energy_5.802_Density_1.5349 New: P21212
+data_0054_Energy_5.802_Density_1.5349 # New:P21212
_csp_data_block.class "Theoretical Structure"
_csp_data_block.id 93464b41-2d49-4594-8788-3f052f913ac2
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
@@ -6182,7 +6182,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0055_Energy_5.829_Density_1.4847 New: Pbca
+data_0055_Energy_5.829_Density_1.4847 # New:Pbca
_csp_data_block.class "Theoretical Structure"
_csp_data_block.id 9f624da0-b630-4ff7-8620-d4c6c01630a0
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
@@ -6297,7 +6297,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0056_Energy_5.965_Density_1.5171 New: P21/c
+data_0056_Energy_5.965_Density_1.5171 # New:P21/c
_csp_data_block.class "Theoretical Structure"
_csp_data_block.id ec1766d7-1277-4e1f-a1b5-c294e6c98b78
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
@@ -6408,7 +6408,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0057_Energy_6.007_Density_1.5252 New: P21/n
+data_0057_Energy_6.007_Density_1.5252 # New:P21/n
_csp_data_block.class "Theoretical Structure"
_csp_data_block.id 772b1c98-c41f-4d47-8035-795774f350e5
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
@@ -6519,7 +6519,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0058_Energy_6.042_Density_1.5427 New: Pbcn
+data_0058_Energy_6.042_Density_1.5427 # New:Pbcn
_csp_data_block.class "Theoretical Structure"
_csp_data_block.id 6de4518f-c8ba-40eb-8724-e8f2e2c19830
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
@@ -6634,7 +6634,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0059_Energy_6.075_Density_1.5098 New: P-1
+data_0059_Energy_6.075_Density_1.5098 # New:P-1
_csp_data_block.class "Theoretical Structure"
_csp_data_block.id 016350b3-bedf-4d7f-b210-f04fd24ce56c
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
@@ -6743,7 +6743,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0060_Energy_6.088_Density_1.4904 New: P21/n
+data_0060_Energy_6.088_Density_1.4904 # New:P21/n
_csp_data_block.class "Theoretical Structure"
_csp_data_block.id f9d2955b-f823-4b57-b1df-82d0ba67f6b5
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
@@ -6854,7 +6854,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0061_Energy_6.132_Density_1.4961 New: Pbca
+data_0061_Energy_6.132_Density_1.4961 # New:Pbca
_csp_data_block.class "Theoretical Structure"
_csp_data_block.id f03d389c-4a05-4ea6-8a59-e0857bbf21a7
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
@@ -6969,7 +6969,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0062_Energy_6.168_Density_1.4961 New: P21/n
+data_0062_Energy_6.168_Density_1.4961 # New:P21/n
_csp_data_block.class "Theoretical Structure"
_csp_data_block.id f84c19e4-9240-47ba-a0b9-9ae805c15754
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
@@ -7080,7 +7080,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0063_Energy_6.182_Density_1.5226 New: P21/c
+data_0063_Energy_6.182_Density_1.5226 # New:P21/c
_csp_data_block.class "Theoretical Structure"
_csp_data_block.id dae27c79-9370-45fa-b10e-3a5288c5f20a
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
@@ -7191,7 +7191,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0064_Energy_6.238_Density_1.5152 New: P2/n
+data_0064_Energy_6.238_Density_1.5152 # New:P2/n
_csp_data_block.class "Theoretical Structure"
_csp_data_block.id 53201702-28f3-41e7-9a3e-370620209119
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
@@ -7302,7 +7302,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0065_Energy_6.286_Density_1.5216 New: P21/c
+data_0065_Energy_6.286_Density_1.5216 # New:P21/c
_csp_data_block.class "Theoretical Structure"
_csp_data_block.id b1f02ea4-a58b-4113-acb6-6418d2092272
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
@@ -7413,7 +7413,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0066_Energy_6.322_Density_1.5317 New: P21/c
+data_0066_Energy_6.322_Density_1.5317 # New:P21/c
_csp_data_block.class "Theoretical Structure"
_csp_data_block.id fef5773f-7cda-4d2a-9a81-fdf3329c94db
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
@@ -7524,7 +7524,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0067_Energy_6.497_Density_1.4905 New: P21/c
+data_0067_Energy_6.497_Density_1.4905 # New:P21/c
_csp_data_block.class "Theoretical Structure"
_csp_data_block.id 9cf8ecd0-f82a-4558-9780-078963d41954
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
@@ -7635,7 +7635,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0068_Energy_6.501_Density_1.5377 New: P-1
+data_0068_Energy_6.501_Density_1.5377 # New:P-1
_csp_data_block.class "Theoretical Structure"
_csp_data_block.id 0233815d-9de9-4235-9b34-bf184f160906
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
@@ -7744,7 +7744,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0069_Energy_6.516_Density_1.5390 New: P21/n
+data_0069_Energy_6.516_Density_1.5390 # New:P21/n
_csp_data_block.class "Theoretical Structure"
_csp_data_block.id 1a26a241-ae0c-4d9b-8ee1-8eb503fdefd9
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
@@ -7855,7 +7855,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0070_Energy_6.591_Density_1.5220 New: P-1
+data_0070_Energy_6.591_Density_1.5220 # New:P-1
_csp_data_block.class "Theoretical Structure"
_csp_data_block.id 6f476ff0-ca63-41fc-ac1a-0b48ed143a60
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
@@ -7964,7 +7964,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0071_Energy_6.604_Density_1.4921 New: C2/c
+data_0071_Energy_6.604_Density_1.4921 # New:C2/c
_csp_data_block.class "Theoretical Structure"
_csp_data_block.id f52bdf2e-459e-40b9-a9a7-fadb1f8d8edd
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
@@ -8079,7 +8079,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0072_Y19_Energy_6.606_Density_1.5104 New: P21/c
+data_0072_Y19_Energy_6.606_Density_1.5104 # New:P21/c
_csp_data_block.class "Theoretical Structure"
_csp_data_block.id 61393f39-b204-4160-8366-402443152f34
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
@@ -8190,7 +8190,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0073_Energy_6.654_Density_1.5174 New: P21/c
+data_0073_Energy_6.654_Density_1.5174 # New:P21/c
_csp_data_block.class "Theoretical Structure"
_csp_data_block.id d18bdf68-bd32-4fae-a026-b255f5d6b501
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
@@ -8301,7 +8301,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0074_Energy_6.662_Density_1.4931 New: P21/n
+data_0074_Energy_6.662_Density_1.4931 # New:P21/n
_csp_data_block.class "Theoretical Structure"
_csp_data_block.id 7b1213e8-e022-4547-8baa-5ef6bf98a0e0
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
@@ -8412,7 +8412,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0075_Energy_6.736_Density_1.5005 New: Aba2
+data_0075_Energy_6.736_Density_1.5005 # New:Aba2
_csp_data_block.class "Theoretical Structure"
_csp_data_block.id 2630a5a1-667b-42d3-b546-4311cfb568f4
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
@@ -8527,7 +8527,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0076_Energy_6.745_Density_1.5165 New: C2/c
+data_0076_Energy_6.745_Density_1.5165 # New:C2/c
_csp_data_block.class "Theoretical Structure"
_csp_data_block.id 3fa92ec1-f2ad-4936-b8d6-335d2bf10aeb
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
@@ -8642,7 +8642,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0077_Energy_6.797_Density_1.5538 New: I2/c
+data_0077_Energy_6.797_Density_1.5538 # New:I2/c
_csp_data_block.class "Theoretical Structure"
_csp_data_block.id 6d4f3395-a8db-4e84-add1-cd81656f7741
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
@@ -8757,7 +8757,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0078_Energy_6.805_Density_1.5401 New: C2/c
+data_0078_Energy_6.805_Density_1.5401 # New:C2/c
_csp_data_block.class "Theoretical Structure"
_csp_data_block.id d1f0656b-9ccb-456c-85d4-8b46c1be026d
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
@@ -8872,7 +8872,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0079_Energy_6.815_Density_1.5344 New: Fdd2
+data_0079_Energy_6.815_Density_1.5344 # New:Fdd2
_csp_data_block.class "Theoretical Structure"
_csp_data_block.id 30454604-bcbc-4e0c-a4c9-65604a25ab05
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
@@ -8995,7 +8995,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0080_Energy_6.829_Density_1.5207 New: Pn
+data_0080_Energy_6.829_Density_1.5207 # New:Pn
_csp_data_block.class "Theoretical Structure"
_csp_data_block.id 243a0719-5335-4cc3-9d63-51a8860cb4de
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
@@ -9104,7 +9104,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0081_Energy_6.853_Density_1.4809 New: P21/n
+data_0081_Energy_6.853_Density_1.4809 # New:P21/n
_csp_data_block.class "Theoretical Structure"
_csp_data_block.id 8e0629d1-d41c-42f9-9657-93ed09bf7f99
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
@@ -9215,7 +9215,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0082_Energy_6.871_Density_1.5042 New: P21/c
+data_0082_Energy_6.871_Density_1.5042 # New:P21/c
_csp_data_block.class "Theoretical Structure"
_csp_data_block.id ddd3fd10-f2f7-46a0-98c5-85afe2d5ade7
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
@@ -9326,7 +9326,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0083_Energy_6.895_Density_1.5083 New: P21/c
+data_0083_Energy_6.895_Density_1.5083 # New:P21/c
_csp_data_block.class "Theoretical Structure"
_csp_data_block.id 68858986-b1de-4189-a6ca-2a98c2e55ab1
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
@@ -9437,7 +9437,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0084_Energy_6.901_Density_1.5169 New: Pccn
+data_0084_Energy_6.901_Density_1.5169 # New:Pccn
_csp_data_block.class "Theoretical Structure"
_csp_data_block.id ff37ef99-7aaf-4207-8462-56402f79bd93
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
@@ -9552,7 +9552,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0085_Energy_6.916_Density_1.5006 New: C2/c
+data_0085_Energy_6.916_Density_1.5006 # New:C2/c
_csp_data_block.class "Theoretical Structure"
_csp_data_block.id fc98d2dd-63a9-4bd0-ac29-cbb1db6b1619
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
@@ -9667,7 +9667,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0086_Energy_6.919_Density_1.5119 New: Pbca
+data_0086_Energy_6.919_Density_1.5119 # New:Pbca
_csp_data_block.class "Theoretical Structure"
_csp_data_block.id 4d2ba097-eb12-45b6-a2c3-6709fa62d34c
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
@@ -9782,7 +9782,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0087_Energy_6.955_Density_1.5243 New: P-1
+data_0087_Energy_6.955_Density_1.5243 # New:P-1
_csp_data_block.class "Theoretical Structure"
_csp_data_block.id a3cf7996-43fe-4a81-9aad-e5a4832bfa10
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
@@ -9891,7 +9891,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0088_Energy_6.957_Density_1.5041 New: I2/c
+data_0088_Energy_6.957_Density_1.5041 # New:I2/c
_csp_data_block.class "Theoretical Structure"
_csp_data_block.id 804504b8-b936-45b7-af8b-7c3c95934822
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
@@ -10006,7 +10006,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0089_Energy_6.958_Density_1.5155 New: P21/c
+data_0089_Energy_6.958_Density_1.5155 # New:P21/c
_csp_data_block.class "Theoretical Structure"
_csp_data_block.id c278c84f-2bad-4b42-890e-bf7a4b554ecd
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
@@ -10117,7 +10117,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0090_Energy_6.986_Density_1.4904 New: P-1
+data_0090_Energy_6.986_Density_1.4904 # New:P-1
_csp_data_block.class "Theoretical Structure"
_csp_data_block.id 7041f025-2f2e-44ea-8906-611dc36b3379
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
@@ -10226,7 +10226,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0091_Energy_6.990_Density_1.5260 New: P21/n
+data_0091_Energy_6.990_Density_1.5260 # New:P21/n
_csp_data_block.class "Theoretical Structure"
_csp_data_block.id 0b06f24c-0b60-4c83-a98e-693e46b8e86a
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
@@ -10337,7 +10337,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0092_Energy_6.995_Density_1.5091 New: Pbcn
+data_0092_Energy_6.995_Density_1.5091 # New:Pbcn
_csp_data_block.class "Theoretical Structure"
_csp_data_block.id 9fdb1dec-a792-4ed4-8099-fa703874623d
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
@@ -10452,7 +10452,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0093_Energy_7.038_Density_1.4947 New: P21/c
+data_0093_Energy_7.038_Density_1.4947 # New:P21/c
_csp_data_block.class "Theoretical Structure"
_csp_data_block.id 3390478f-ee16-4c78-a940-7713ca4ff09e
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
@@ -10563,7 +10563,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0094_Energy_7.110_Density_1.5482 New: P21/n
+data_0094_Energy_7.110_Density_1.5482 # New:P21/n
_csp_data_block.class "Theoretical Structure"
_csp_data_block.id e7c44ef8-0f1e-4c7b-9da5-c8dd2c017631
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
@@ -10674,7 +10674,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0095_Energy_7.147_Density_1.5076 New: Fdd2
+data_0095_Energy_7.147_Density_1.5076 # New:Fdd2
_csp_data_block.class "Theoretical Structure"
_csp_data_block.id 6f80da65-6885-40c6-86b2-86b4804d86a5
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
@@ -10797,7 +10797,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0096_Energy_7.153_Density_1.5054 New: P21/c
+data_0096_Energy_7.153_Density_1.5054 # New:P21/c
_csp_data_block.class "Theoretical Structure"
_csp_data_block.id bc7786c8-f4e5-4081-bef7-889e0b943480
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
@@ -10908,7 +10908,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0097_Energy_7.162_Density_1.4983 New: P-1
+data_0097_Energy_7.162_Density_1.4983 # New:P-1
_csp_data_block.class "Theoretical Structure"
_csp_data_block.id 5368b956-8d83-416b-a4fd-6a05592b2832
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
@@ -11017,7 +11017,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0098_Energy_7.201_Density_1.4855 New: P21/n
+data_0098_Energy_7.201_Density_1.4855 # New:P21/n
_csp_data_block.class "Theoretical Structure"
_csp_data_block.id dc341ab7-0c9c-462e-8610-59f1e2ca1787
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
@@ -11128,7 +11128,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0099_Energy_7.231_Density_1.4890 New: P21/n
+data_0099_Energy_7.231_Density_1.4890 # New:P21/n
_csp_data_block.class "Theoretical Structure"
_csp_data_block.id bc548991-6ceb-4913-9eb1-144acd75b55e
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
@@ -11239,7 +11239,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0100_Energy_7.279_Density_1.5220 New: P21/n
+data_0100_Energy_7.279_Density_1.5220 # New:P21/n
_csp_data_block.id 60b40b45-d2c1-4507-96c2-d0fc4eab0a5a
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
_theoretical_structure.csp_input_system_id 10628627-856c-4176-acf7-b18b0d98681d
@@ -11349,7 +11349,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0101_Energy_7.362_Density_1.5263 New: Pca21
+data_0101_Energy_7.362_Density_1.5263 # New:Pca21
_csp_data_block.id 02e7fcbc-5328-4561-a773-dbbc73531d9b
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
_theoretical_structure.csp_input_system_id 10628627-856c-4176-acf7-b18b0d98681d
@@ -11459,7 +11459,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0102_Energy_7.492_Density_1.4791 New: P21/c
+data_0102_Energy_7.492_Density_1.4791 # New:P21/c
_csp_data_block.id 509b6ded-69ce-4d71-a4a7-5c4a18aaecbe
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
_theoretical_structure.csp_input_system_id 10628627-856c-4176-acf7-b18b0d98681d
@@ -11569,7 +11569,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0103_Energy_7.532_Density_1.4837 New: Cc
+data_0103_Energy_7.532_Density_1.4837 # New:Cc
_csp_data_block.id 1e545ef3-8088-4fa0-ab6d-327e91f5f2eb
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
_theoretical_structure.csp_input_system_id 10628627-856c-4176-acf7-b18b0d98681d
@@ -11679,7 +11679,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0104_Energy_7.579_Density_1.5023 New: P21/c
+data_0104_Energy_7.579_Density_1.5023 # New:P21/c
_csp_data_block.id 5ee8faff-4060-4592-a471-d5c846df7084
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
_theoretical_structure.csp_input_system_id 10628627-856c-4176-acf7-b18b0d98681d
@@ -11789,7 +11789,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0105_Energy_7.586_Density_1.4932 New: P21/c
+data_0105_Energy_7.586_Density_1.4932 # New:P21/c
_csp_data_block.id 15a198b3-664a-40bc-bdc0-ca7d0f4d7e75
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
_theoretical_structure.csp_input_system_id 10628627-856c-4176-acf7-b18b0d98681d
@@ -11899,7 +11899,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0106_Energy_7.605_Density_1.5138 New: P21/c
+data_0106_Energy_7.605_Density_1.5138 # New:P21/c
_csp_data_block.id ff5d5b72-be42-4a8d-8d39-89f0696549b8
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
_theoretical_structure.csp_input_system_id 10628627-856c-4176-acf7-b18b0d98681d
@@ -12009,7 +12009,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0107_Energy_7.609_Density_1.5210 New: Fdd2
+data_0107_Energy_7.609_Density_1.5210 # New:Fdd2
_csp_data_block.id a4a87508-4061-4bb8-9ea7-c67890910374
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
_theoretical_structure.csp_input_system_id 10628627-856c-4176-acf7-b18b0d98681d
@@ -12131,7 +12131,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0108_Energy_7.627_Density_1.4979 New: P21/c
+data_0108_Energy_7.627_Density_1.4979 # New:P21/c
_csp_data_block.id 9f1da64f-1178-4813-b638-8a6b23da909b
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
_theoretical_structure.csp_input_system_id 10628627-856c-4176-acf7-b18b0d98681d
@@ -12241,7 +12241,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0109_Energy_7.765_Density_1.4762 New: P21/c
+data_0109_Energy_7.765_Density_1.4762 # New:P21/c
_csp_data_block.id 732840b9-e5ff-4a3f-bcb6-58d28f3a7df5
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
_theoretical_structure.csp_input_system_id 10628627-856c-4176-acf7-b18b0d98681d
@@ -12351,7 +12351,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0110_Energy_7.784_Density_1.5228 New: P21/c
+data_0110_Energy_7.784_Density_1.5228 # New:P21/c
_csp_data_block.id c94b9c54-1eb2-4213-a585-9e4cfb65673b
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
_theoretical_structure.csp_input_system_id 10628627-856c-4176-acf7-b18b0d98681d
@@ -12461,7 +12461,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0111_Energy_7.790_Density_1.4655 New: Pbca
+data_0111_Energy_7.790_Density_1.4655 # New:Pbca
_csp_data_block.id 6f32a91c-f8d3-4ef3-bdb2-83d80af3e028
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
_theoretical_structure.csp_input_system_id 10628627-856c-4176-acf7-b18b0d98681d
@@ -12575,7 +12575,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0112_Energy_7.803_Density_1.5173 New: C2/c
+data_0112_Energy_7.803_Density_1.5173 # New:C2/c
_csp_data_block.id bbb36174-5f4b-480e-87b5-df70ce475ffa
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
_theoretical_structure.csp_input_system_id 10628627-856c-4176-acf7-b18b0d98681d
@@ -12689,7 +12689,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0113_Energy_7.813_Density_1.5299 New: C2/c
+data_0113_Energy_7.813_Density_1.5299 # New:C2/c
_csp_data_block.id d7b1cac4-3b26-409b-b9de-2286f65a690a
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
_theoretical_structure.csp_input_system_id 10628627-856c-4176-acf7-b18b0d98681d
@@ -12803,7 +12803,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0114_Energy_7.853_Density_1.4819 New: Pna21
+data_0114_Energy_7.853_Density_1.4819 # New:Pna21
_csp_data_block.id 44c597b4-846a-421f-b357-c2cf187d75ba
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
_theoretical_structure.csp_input_system_id 10628627-856c-4176-acf7-b18b0d98681d
@@ -12913,7 +12913,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0115_Energy_7.900_Density_1.5432 New: P21/c
+data_0115_Energy_7.900_Density_1.5432 # New:P21/c
_csp_data_block.id 6dd838ba-8a5d-4233-8a9c-bf8ea2f572bb
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
_theoretical_structure.csp_input_system_id 10628627-856c-4176-acf7-b18b0d98681d
@@ -13023,7 +13023,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0116_Energy_7.948_Density_1.5525 New: P2/n
+data_0116_Energy_7.948_Density_1.5525 # New:P2/n
_csp_data_block.id 73f59b1b-4ac1-4b0d-8b7f-95e3773c3060
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
_theoretical_structure.csp_input_system_id 10628627-856c-4176-acf7-b18b0d98681d
@@ -13133,7 +13133,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0117_Energy_8.069_Density_1.4865 New: Pna21
+data_0117_Energy_8.069_Density_1.4865 # New:Pna21
_csp_data_block.id 65ba7162-a392-4919-a6de-502d6dd4b34e
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
_theoretical_structure.csp_input_system_id 10628627-856c-4176-acf7-b18b0d98681d
@@ -13243,7 +13243,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0118_Energy_8.069_Density_1.5316 New: P-1
+data_0118_Energy_8.069_Density_1.5316 # New:P-1
_csp_data_block.id a1e6e022-5947-4633-9fab-12bbd56aadec
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
_theoretical_structure.csp_input_system_id 10628627-856c-4176-acf7-b18b0d98681d
@@ -13351,7 +13351,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0119_Energy_8.073_Density_1.4861 New: P21/n
+data_0119_Energy_8.073_Density_1.4861 # New:P21/n
_csp_data_block.id 1725e052-5941-41d0-a96b-47a952fd90a0
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
_theoretical_structure.csp_input_system_id 10628627-856c-4176-acf7-b18b0d98681d
@@ -13461,7 +13461,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0120_Energy_8.134_Density_1.5348 New: P21/c
+data_0120_Energy_8.134_Density_1.5348 # New:P21/c
_csp_data_block.id a77c6a66-c6d5-489b-ac8c-d66aff171aeb
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
_theoretical_structure.csp_input_system_id 10628627-856c-4176-acf7-b18b0d98681d
@@ -13571,7 +13571,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0121_Energy_8.152_Density_1.4854 New: I2
+data_0121_Energy_8.152_Density_1.4854 # New:I2
_csp_data_block.id 65948d7e-ed2f-4aad-8ebc-bc21b346eaa9
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
_theoretical_structure.csp_input_system_id 10628627-856c-4176-acf7-b18b0d98681d
@@ -13681,7 +13681,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0122_Energy_8.163_Density_1.5439 New: Pccn
+data_0122_Energy_8.163_Density_1.5439 # New:Pccn
_csp_data_block.id fbe43e70-42f4-4284-abf3-29031f12709d
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
_theoretical_structure.csp_input_system_id 10628627-856c-4176-acf7-b18b0d98681d
@@ -13795,7 +13795,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0123_Energy_8.166_Density_1.5404 New: P21/c
+data_0123_Energy_8.166_Density_1.5404 # New:P21/c
_csp_data_block.id 78cf5a1a-9203-448c-bd8f-59491cf47462
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
_theoretical_structure.csp_input_system_id 10628627-856c-4176-acf7-b18b0d98681d
@@ -13905,7 +13905,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0124_Energy_8.169_Density_1.4726 New: Fdd2
+data_0124_Energy_8.169_Density_1.4726 # New:Fdd2
_csp_data_block.id ecad1ba3-b5ad-426d-a7b9-36a93fc02a69
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
_theoretical_structure.csp_input_system_id 10628627-856c-4176-acf7-b18b0d98681d
@@ -14027,7 +14027,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0125_Energy_8.211_Density_1.4883 New: Pccn
+data_0125_Energy_8.211_Density_1.4883 # New:Pccn
_csp_data_block.id 3867be6e-f304-4922-90c4-1189669f4619
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
_theoretical_structure.csp_input_system_id 10628627-856c-4176-acf7-b18b0d98681d
@@ -14141,7 +14141,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0126_Energy_8.216_Density_1.5269 New: C2/c
+data_0126_Energy_8.216_Density_1.5269 # New:C2/c
_csp_data_block.id 1aaffc4a-5889-4c1d-bf8f-f6a4e7f3783d
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
_theoretical_structure.csp_input_system_id 10628627-856c-4176-acf7-b18b0d98681d
@@ -14255,7 +14255,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0127_Energy_8.239_Density_1.5089 New: P21/n
+data_0127_Energy_8.239_Density_1.5089 # New:P21/n
_csp_data_block.id 8863fc74-36e1-448a-907b-73ace74fbbee
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
_theoretical_structure.csp_input_system_id 10628627-856c-4176-acf7-b18b0d98681d
@@ -14365,7 +14365,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0128_Energy_8.272_Density_1.4878 New: P21/n
+data_0128_Energy_8.272_Density_1.4878 # New:P21/n
_csp_data_block.id 610abe5b-283a-4017-8d99-c78708a1611e
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
_theoretical_structure.csp_input_system_id 10628627-856c-4176-acf7-b18b0d98681d
@@ -14475,7 +14475,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0129_Energy_8.285_Density_1.5334 New: P-1
+data_0129_Energy_8.285_Density_1.5334 # New:P-1
_csp_data_block.id fc50d1c2-befd-4dec-93c5-67d679354d55
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
_theoretical_structure.csp_input_system_id 10628627-856c-4176-acf7-b18b0d98681d
@@ -14583,7 +14583,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0130_Energy_8.295_Density_1.5065 New: Pbcn
+data_0130_Energy_8.295_Density_1.5065 # New:Pbcn
_csp_data_block.id 7948fe35-8fe2-4261-8425-3662a315c1b6
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
_theoretical_structure.csp_input_system_id 10628627-856c-4176-acf7-b18b0d98681d
@@ -14697,7 +14697,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0131_Energy_8.459_Density_1.5131 New: P212121
+data_0131_Energy_8.459_Density_1.5131 # New:P212121
_csp_data_block.id 7a7f93ba-84c6-4b2e-a323-0c87bc213649
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
_theoretical_structure.csp_input_system_id 10628627-856c-4176-acf7-b18b0d98681d
@@ -14807,7 +14807,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0132_Energy_8.468_Density_1.4960 New: P-1
+data_0132_Energy_8.468_Density_1.4960 # New:P-1
_csp_data_block.id a6aa0f63-04a8-4dda-8853-9fa9f9c2bab7
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
_theoretical_structure.csp_input_system_id 10628627-856c-4176-acf7-b18b0d98681d
@@ -14915,7 +14915,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0133_Energy_8.527_Density_1.4950 New: P21/n
+data_0133_Energy_8.527_Density_1.4950 # New:P21/n
_csp_data_block.id 3ab0129f-1c8c-4505-bf44-2cbf0535f505
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
_theoretical_structure.csp_input_system_id 10628627-856c-4176-acf7-b18b0d98681d
@@ -15025,7 +15025,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0134_Energy_8.556_Density_1.4746 New: Pbcn
+data_0134_Energy_8.556_Density_1.4746 # New:Pbcn
_csp_data_block.id 8c260ce3-6ec3-4b20-b273-db7b87b7d822
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
_theoretical_structure.csp_input_system_id 10628627-856c-4176-acf7-b18b0d98681d
@@ -15139,7 +15139,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0135_Energy_8.578_Density_1.5111 New: P21/c
+data_0135_Energy_8.578_Density_1.5111 # New:P21/c
_csp_data_block.id c1cda1a6-e9fb-4553-a3e0-2441299be303
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
_theoretical_structure.csp_input_system_id 10628627-856c-4176-acf7-b18b0d98681d
@@ -15249,7 +15249,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0136_Energy_8.595_Density_1.4961 New: P21/n
+data_0136_Energy_8.595_Density_1.4961 # New:P21/n
_csp_data_block.id 43cdcf88-a3a1-472f-bb54-e56c17079cd4
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
_theoretical_structure.csp_input_system_id 10628627-856c-4176-acf7-b18b0d98681d
@@ -15359,7 +15359,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0137_Energy_8.704_Density_1.5118 New: P21/n
+data_0137_Energy_8.704_Density_1.5118 # New:P21/n
_csp_data_block.id acc4d4db-5107-4c37-b7a9-0c66c48b430e
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
_theoretical_structure.csp_input_system_id 10628627-856c-4176-acf7-b18b0d98681d
@@ -15469,7 +15469,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0138_Energy_8.721_Density_1.5002 New: P-1
+data_0138_Energy_8.721_Density_1.5002 # New:P-1
_csp_data_block.id e9fc9225-5f88-453c-9f0d-286f6ca64df4
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
_theoretical_structure.csp_input_system_id 10628627-856c-4176-acf7-b18b0d98681d
@@ -15577,7 +15577,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0139_Energy_8.760_Density_1.5304 New: P-1
+data_0139_Energy_8.760_Density_1.5304 # New:P-1
_csp_data_block.id 4afa2667-ab7b-4c69-8178-5de2b677978c
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
_theoretical_structure.csp_input_system_id 10628627-856c-4176-acf7-b18b0d98681d
@@ -15685,7 +15685,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0140_Energy_8.771_Density_1.4909 New: P2/n
+data_0140_Energy_8.771_Density_1.4909 # New:P2/n
_csp_data_block.id 38a73e38-ecc2-4890-9dca-90fe69af3bdc
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
_theoretical_structure.csp_input_system_id 10628627-856c-4176-acf7-b18b0d98681d
@@ -15795,7 +15795,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0141_Energy_8.801_Density_1.5541 New: I2/a
+data_0141_Energy_8.801_Density_1.5541 # New:I2/a
_csp_data_block.id 40810395-577d-4d1a-854b-2f5cd05b348b
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
_theoretical_structure.csp_input_system_id 10628627-856c-4176-acf7-b18b0d98681d
@@ -15909,7 +15909,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0142_Energy_8.819_Density_1.4681 New: Pnna
+data_0142_Energy_8.819_Density_1.4681 # New:Pnna
_csp_data_block.id 5f853637-2c70-4eea-bef7-7a6c0b8432e2
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
_theoretical_structure.csp_input_system_id 10628627-856c-4176-acf7-b18b0d98681d
@@ -16023,7 +16023,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0143_Energy_8.831_Density_1.5372 New: P212121
+data_0143_Energy_8.831_Density_1.5372 # New:P212121
_csp_data_block.id 048e4f19-db66-4c9e-b720-d4570ed9d31a
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
_theoretical_structure.csp_input_system_id 10628627-856c-4176-acf7-b18b0d98681d
@@ -16133,7 +16133,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0144_Energy_8.860_Density_1.4995 New: P21/c
+data_0144_Energy_8.860_Density_1.4995 # New:P21/c
_csp_data_block.id 8358eace-b091-4ea9-a4e6-c67b2d066edf
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
_theoretical_structure.csp_input_system_id 10628627-856c-4176-acf7-b18b0d98681d
@@ -16243,7 +16243,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0145_Energy_8.909_Density_1.5294 New: I2
+data_0145_Energy_8.909_Density_1.5294 # New:I2
_csp_data_block.id f7ba7897-83f9-4c61-a493-365770e39539
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
_theoretical_structure.csp_input_system_id 10628627-856c-4176-acf7-b18b0d98681d
@@ -16353,7 +16353,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0146_Energy_8.925_Density_1.4797 New: P-1
+data_0146_Energy_8.925_Density_1.4797 # New:P-1
_csp_data_block.id 04787400-f235-4f32-8de5-d1a86a08d215
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
_theoretical_structure.csp_input_system_id 10628627-856c-4176-acf7-b18b0d98681d
@@ -16461,7 +16461,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0147_Energy_8.938_Density_1.4766 New: I2/c
+data_0147_Energy_8.938_Density_1.4766 # New:I2/c
_csp_data_block.id c4db9467-83a8-43a5-a392-d165090f4adc
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
_theoretical_structure.csp_input_system_id 10628627-856c-4176-acf7-b18b0d98681d
@@ -16575,7 +16575,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0148_Energy_8.943_Density_1.5029 New: P21
+data_0148_Energy_8.943_Density_1.5029 # New:P21
_csp_data_block.id 66245f55-0c9a-4aae-92fc-cd122419f649
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
_theoretical_structure.csp_input_system_id 10628627-856c-4176-acf7-b18b0d98681d
@@ -16683,7 +16683,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0149_Energy_8.995_Density_1.4654 New: Pbca
+data_0149_Energy_8.995_Density_1.4654 # New:Pbca
_csp_data_block.id f8f34798-14d6-4aff-ae63-f44091ebc639
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
_theoretical_structure.csp_input_system_id 10628627-856c-4176-acf7-b18b0d98681d
@@ -16797,7 +16797,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0150_Energy_9.006_Density_1.5322 New: C2/c
+data_0150_Energy_9.006_Density_1.5322 # New:C2/c
_csp_data_block.id 583f0921-02df-441b-8337-88e734cc4b04
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
_theoretical_structure.csp_input_system_id 10628627-856c-4176-acf7-b18b0d98681d
@@ -16911,7 +16911,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0151_Energy_9.041_Density_1.4942 New: Pna21
+data_0151_Energy_9.041_Density_1.4942 # New:Pna21
_csp_data_block.id 76bdd09d-85c0-441c-8c07-9e30d1cf4464
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
_theoretical_structure.csp_input_system_id 10628627-856c-4176-acf7-b18b0d98681d
@@ -17021,7 +17021,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0152_Energy_9.043_Density_1.5274 New: P21/c
+data_0152_Energy_9.043_Density_1.5274 # New:P21/c
_csp_data_block.id 373a663a-fae2-456a-b024-d159add025c1
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
_theoretical_structure.csp_input_system_id 10628627-856c-4176-acf7-b18b0d98681d
@@ -17131,7 +17131,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0153_Energy_9.084_Density_1.5259 New: Pna21
+data_0153_Energy_9.084_Density_1.5259 # New:Pna21
_csp_data_block.id 9845e7f0-1e22-4968-9d6f-f7f70d8cac4c
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
_theoretical_structure.csp_input_system_id 10628627-856c-4176-acf7-b18b0d98681d
@@ -17241,7 +17241,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0154_Energy_9.173_Density_1.5169 New: P21/n
+data_0154_Energy_9.173_Density_1.5169 # New:P21/n
_csp_data_block.id a81f8a6e-e84a-4b0e-9bf8-f18fb3276b29
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
_theoretical_structure.csp_input_system_id 10628627-856c-4176-acf7-b18b0d98681d
@@ -17351,7 +17351,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0155_Energy_9.246_Density_1.5075 New: C2/c
+data_0155_Energy_9.246_Density_1.5075 # New:C2/c
_csp_data_block.id 75ff957e-ba43-41dd-936b-4286197160d5
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
_theoretical_structure.csp_input_system_id 10628627-856c-4176-acf7-b18b0d98681d
@@ -17465,7 +17465,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0156_Energy_9.269_Density_1.4988 New: C2/c
+data_0156_Energy_9.269_Density_1.4988 # New:C2/c
_csp_data_block.id e9fd51a1-3121-4c48-9b6b-1839e9ca7e57
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
_theoretical_structure.csp_input_system_id 10628627-856c-4176-acf7-b18b0d98681d
@@ -17579,7 +17579,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0157_Energy_9.299_Density_1.5065 New: Pc
+data_0157_Energy_9.299_Density_1.5065 # New:Pc
_csp_data_block.id 65456afe-7550-49b2-90b1-b4e57848606e
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
_theoretical_structure.csp_input_system_id 10628627-856c-4176-acf7-b18b0d98681d
@@ -17687,7 +17687,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0158_Energy_9.335_Density_1.5407 New: Fdd2
+data_0158_Energy_9.335_Density_1.5407 # New:Fdd2
_csp_data_block.id 1b0d90b7-945b-44a7-a36c-36cc0c3dce8a
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
_theoretical_structure.csp_input_system_id 10628627-856c-4176-acf7-b18b0d98681d
@@ -17809,7 +17809,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0159_Energy_9.357_Density_1.4813 New: Pbca
+data_0159_Energy_9.357_Density_1.4813 # New:Pbca
_csp_data_block.id c6f4a9ae-c1bd-494d-b9b9-f84f210387d1
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
_theoretical_structure.csp_input_system_id 10628627-856c-4176-acf7-b18b0d98681d
@@ -17923,7 +17923,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0160_Energy_9.418_Density_1.4797 New: P21/c
+data_0160_Energy_9.418_Density_1.4797 # New:P21/c
_csp_data_block.id d35f5c3d-2f1e-40e9-9e20-afadd136a405
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
_theoretical_structure.csp_input_system_id 10628627-856c-4176-acf7-b18b0d98681d
@@ -18033,7 +18033,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0161_Energy_9.463_Density_1.5043 New: P21/n
+data_0161_Energy_9.463_Density_1.5043 # New:P21/n
_csp_data_block.id 667384ec-9c3c-4fd3-9bbe-28483c15a941
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
_theoretical_structure.csp_input_system_id 10628627-856c-4176-acf7-b18b0d98681d
@@ -18143,7 +18143,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0162_Energy_9.470_Density_1.5440 New: C2/c
+data_0162_Energy_9.470_Density_1.5440 # New:C2/c
_csp_data_block.id 666c1dfb-8cad-4d1d-85fb-6db28652adfa
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
_theoretical_structure.csp_input_system_id 10628627-856c-4176-acf7-b18b0d98681d
@@ -18257,7 +18257,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0163_Energy_9.474_Density_1.4591 New: Pbca
+data_0163_Energy_9.474_Density_1.4591 # New:Pbca
_csp_data_block.id ab451e78-ef93-4968-9195-85f6bd64033c
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
_theoretical_structure.csp_input_system_id 10628627-856c-4176-acf7-b18b0d98681d
@@ -18371,7 +18371,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0164_Energy_9.570_Density_1.5033 New: P21
+data_0164_Energy_9.570_Density_1.5033 # New:P21
_csp_data_block.id 2bfb4f98-3477-4db2-82f6-cd0f04fd3e4c
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
_theoretical_structure.csp_input_system_id 10628627-856c-4176-acf7-b18b0d98681d
@@ -18479,7 +18479,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0165_Energy_9.592_Density_1.5088 New: P-1
+data_0165_Energy_9.592_Density_1.5088 # New:P-1
_csp_data_block.id ef50ff61-ed7c-4c70-898a-cbf1f16711cb
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
_theoretical_structure.csp_input_system_id 10628627-856c-4176-acf7-b18b0d98681d
@@ -18587,7 +18587,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0166_Energy_9.688_Density_1.5040 New: P21/c
+data_0166_Energy_9.688_Density_1.5040 # New:P21/c
_csp_data_block.id 9e99f0bb-1b73-496e-8077-6e787200022b
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
_theoretical_structure.csp_input_system_id 10628627-856c-4176-acf7-b18b0d98681d
@@ -18697,7 +18697,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0167_Energy_9.732_Density_1.4924 New: P21/c
+data_0167_Energy_9.732_Density_1.4924 # New:P21/c
_csp_data_block.id d8c5d39f-4acd-412b-80c1-bcdaa887ddd6
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
_theoretical_structure.csp_input_system_id 10628627-856c-4176-acf7-b18b0d98681d
@@ -18807,7 +18807,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0168_Energy_9.813_Density_1.5501 New: C2/c
+data_0168_Energy_9.813_Density_1.5501 # New:C2/c
_csp_data_block.id cfae26b6-d841-4445-b140-a8cf4a37ee68
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
_theoretical_structure.csp_input_system_id 10628627-856c-4176-acf7-b18b0d98681d
@@ -18921,7 +18921,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0169_Energy_9.816_Density_1.4721 New: P2/n
+data_0169_Energy_9.816_Density_1.4721 # New:P2/n
_csp_data_block.id ce0ac2b7-0575-4e5e-bcd6-e9f037fd6cf9
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
_theoretical_structure.csp_input_system_id 10628627-856c-4176-acf7-b18b0d98681d
@@ -19031,7 +19031,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0170_Energy_9.825_Density_1.4795 New: P21/c
+data_0170_Energy_9.825_Density_1.4795 # New:P21/c
_csp_data_block.id 88edf523-b9db-4eb6-826a-ced9a9358813
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
_theoretical_structure.csp_input_system_id 10628627-856c-4176-acf7-b18b0d98681d
@@ -19141,7 +19141,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0171_Energy_9.859_Density_1.5259 New: Pbca
+data_0171_Energy_9.859_Density_1.5259 # New:Pbca
_csp_data_block.id 12087632-7c6e-43fe-aaee-a69f0077fd19
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
_theoretical_structure.csp_input_system_id 10628627-856c-4176-acf7-b18b0d98681d
@@ -19255,7 +19255,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0172_Energy_9.917_Density_1.4828 New: C2/c
+data_0172_Energy_9.917_Density_1.4828 # New:C2/c
_csp_data_block.id 49e4debc-5b75-483a-9136-4ee0514d2eef
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
_theoretical_structure.csp_input_system_id 10628627-856c-4176-acf7-b18b0d98681d
@@ -19369,7 +19369,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0173_Energy_9.979_Density_1.5140 New: Cc
+data_0173_Energy_9.979_Density_1.5140 # New:Cc
_csp_data_block.id 94ebd322-18a5-4939-878a-d6eaa00c0716
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
_theoretical_structure.csp_input_system_id 10628627-856c-4176-acf7-b18b0d98681d
@@ -19479,7 +19479,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0174_Energy_9.991_Density_1.4888 New: P-1
+data_0174_Energy_9.991_Density_1.4888 # New:P-1
_csp_data_block.id 8feb1b61-cf22-4618-a5c0-8bc3399c0aeb
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
_theoretical_structure.csp_input_system_id 10628627-856c-4176-acf7-b18b0d98681d
@@ -19587,7 +19587,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0175_Energy_10.029_Density_1.4911 New: Pbcn
+data_0175_Energy_10.029_Density_1.4911 # New:Pbcn
_csp_data_block.id a9908a71-1eec-4927-a3e7-b8522e740f6a
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
_theoretical_structure.csp_input_system_id 10628627-856c-4176-acf7-b18b0d98681d
@@ -19701,7 +19701,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0176_Energy_10.040_Density_1.5517 New: P21/n
+data_0176_Energy_10.040_Density_1.5517 # New:P21/n
_csp_data_block.id 4690ceb2-859c-4b9c-a74f-4488e8e01034
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
_theoretical_structure.csp_input_system_id 10628627-856c-4176-acf7-b18b0d98681d
@@ -19811,7 +19811,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0177_Energy_10.064_Density_1.4809 New: Fdd2
+data_0177_Energy_10.064_Density_1.4809 # New:Fdd2
_csp_data_block.id e0205eed-75f8-4819-9aca-c331015ce442
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
_theoretical_structure.csp_input_system_id 10628627-856c-4176-acf7-b18b0d98681d
@@ -19933,7 +19933,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0178_Energy_10.072_Density_1.5327 New: I2
+data_0178_Energy_10.072_Density_1.5327 # New:I2
_csp_data_block.id bae102bb-914c-4273-a84f-ed81edfe9fa6
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
_theoretical_structure.csp_input_system_id 10628627-856c-4176-acf7-b18b0d98681d
@@ -20043,7 +20043,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0179_Energy_10.111_Density_1.5173 New: P21/c
+data_0179_Energy_10.111_Density_1.5173 # New:P21/c
_csp_data_block.id 15edfd80-be24-407c-a593-0923cfb3388a
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
_theoretical_structure.csp_input_system_id 10628627-856c-4176-acf7-b18b0d98681d
@@ -20153,7 +20153,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0180_Energy_10.115_Density_1.5143 New: C2/c
+data_0180_Energy_10.115_Density_1.5143 # New:C2/c
_csp_data_block.id 2b8ef173-0853-43f2-8e9a-885697e2afb2
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
_theoretical_structure.csp_input_system_id 10628627-856c-4176-acf7-b18b0d98681d
@@ -20267,7 +20267,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0181_Energy_10.149_Density_1.5041 New: P21/c
+data_0181_Energy_10.149_Density_1.5041 # New:P21/c
_csp_data_block.id b41acddc-64a4-4668-aae7-bd88f22276c4
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
_theoretical_structure.csp_input_system_id 10628627-856c-4176-acf7-b18b0d98681d
@@ -20377,7 +20377,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0182_Energy_10.204_Density_1.4740 New: P21/c
+data_0182_Energy_10.204_Density_1.4740 # New:P21/c
_csp_data_block.id 5298193d-07f0-4531-9fed-8a63d7709e9c
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
_theoretical_structure.csp_input_system_id 10628627-856c-4176-acf7-b18b0d98681d
@@ -20487,7 +20487,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0183_Energy_10.215_Density_1.4750 New: P21/n
+data_0183_Energy_10.215_Density_1.4750 # New:P21/n
_csp_data_block.id 7c8c1abb-3af2-46f5-8a62-2f6441cac263
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
_theoretical_structure.csp_input_system_id 10628627-856c-4176-acf7-b18b0d98681d
@@ -20597,7 +20597,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0184_Energy_10.242_Density_1.4962 New: P21/c
+data_0184_Energy_10.242_Density_1.4962 # New:P21/c
_csp_data_block.id 4d07c9bf-2d70-434e-ab2f-aed0bf66ff9a
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
_theoretical_structure.csp_input_system_id 10628627-856c-4176-acf7-b18b0d98681d
@@ -20707,7 +20707,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0185_Energy_10.263_Density_1.5419 New: Pna21
+data_0185_Energy_10.263_Density_1.5419 # New:Pna21
_csp_data_block.id 687be182-8e18-4bbf-abff-e913d6d5cc6a
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
_theoretical_structure.csp_input_system_id 10628627-856c-4176-acf7-b18b0d98681d
@@ -20817,7 +20817,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0186_Energy_10.284_Density_1.5195 New: C2/c
+data_0186_Energy_10.284_Density_1.5195 # New:C2/c
_csp_data_block.id 2060bc45-c3ff-40ac-8c0c-e656e0c9ad4e
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
_theoretical_structure.csp_input_system_id 10628627-856c-4176-acf7-b18b0d98681d
@@ -20931,7 +20931,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0187_Energy_10.303_Density_1.5062 New: P21/n
+data_0187_Energy_10.303_Density_1.5062 # New:P21/n
_csp_data_block.id 638c7d2a-8367-471c-a1ed-be648d807d55
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
_theoretical_structure.csp_input_system_id 10628627-856c-4176-acf7-b18b0d98681d
@@ -21041,7 +21041,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0188_Energy_10.331_Density_1.5195 New: P21/n
+data_0188_Energy_10.331_Density_1.5195 # New:P21/n
_csp_data_block.id 77d22e28-335a-434f-b30e-429c75ad73cd
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
_theoretical_structure.csp_input_system_id 10628627-856c-4176-acf7-b18b0d98681d
@@ -21151,7 +21151,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0189_Energy_10.467_Density_1.5243 New: P21/c
+data_0189_Energy_10.467_Density_1.5243 # New:P21/c
_csp_data_block.id 8cc99dd1-1358-4aff-85ed-470d6ecee92d
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
_theoretical_structure.csp_input_system_id 10628627-856c-4176-acf7-b18b0d98681d
@@ -21261,7 +21261,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0190_Energy_10.487_Density_1.5189 New: P21/c
+data_0190_Energy_10.487_Density_1.5189 # New:P21/c
_csp_data_block.id ff6e45b2-aa68-4d6c-b490-39c8c779b6a4
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
_theoretical_structure.csp_input_system_id 10628627-856c-4176-acf7-b18b0d98681d
@@ -21371,7 +21371,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0191_Energy_10.521_Density_1.4621 New: C2/c
+data_0191_Energy_10.521_Density_1.4621 # New:C2/c
_csp_data_block.id 8473b126-c267-4696-b8ff-03272b9a99c6
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
_theoretical_structure.csp_input_system_id 10628627-856c-4176-acf7-b18b0d98681d
@@ -21485,7 +21485,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0192_Energy_10.551_Density_1.5415 New: C2/c
+data_0192_Energy_10.551_Density_1.5415 # New:C2/c
_csp_data_block.id 662d4681-7b53-4804-b761-a4fe34fe8187
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
_theoretical_structure.csp_input_system_id 10628627-856c-4176-acf7-b18b0d98681d
@@ -21599,7 +21599,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0193_Energy_10.551_Density_1.4801 New: P21/n
+data_0193_Energy_10.551_Density_1.4801 # New:P21/n
_csp_data_block.id c314253e-6552-4dd5-8d89-e0853eaf50b2
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
_theoretical_structure.csp_input_system_id 10628627-856c-4176-acf7-b18b0d98681d
@@ -21709,7 +21709,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0194_Energy_10.608_Density_1.4668 New: Pnna
+data_0194_Energy_10.608_Density_1.4668 # New:Pnna
_csp_data_block.id 07e6978e-2d81-4c96-ad88-e8c33b8da2e2
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
_theoretical_structure.csp_input_system_id 10628627-856c-4176-acf7-b18b0d98681d
@@ -21823,7 +21823,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0195_Energy_10.672_Density_1.4900 New: C2/c
+data_0195_Energy_10.672_Density_1.4900 # New:C2/c
_csp_data_block.id e1ce91aa-ea65-4ba1-9512-908523042dea
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
_theoretical_structure.csp_input_system_id 10628627-856c-4176-acf7-b18b0d98681d
@@ -21937,7 +21937,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0196_Energy_10.694_Density_1.4669 New: P21/c
+data_0196_Energy_10.694_Density_1.4669 # New:P21/c
_csp_data_block.id c2a9099c-1754-4bbe-9b46-3b56e8a1bd04
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
_theoretical_structure.csp_input_system_id 10628627-856c-4176-acf7-b18b0d98681d
@@ -22047,7 +22047,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0197_Energy_10.712_Density_1.5155 New: P21/n
+data_0197_Energy_10.712_Density_1.5155 # New:P21/n
_csp_data_block.id 223a5ab7-25a9-4eeb-9c0a-1adbb25f8086
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
_theoretical_structure.csp_input_system_id 10628627-856c-4176-acf7-b18b0d98681d
@@ -22157,7 +22157,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0198_Energy_10.733_Density_1.5197 New: Fdd2
+data_0198_Energy_10.733_Density_1.5197 # New:Fdd2
_csp_data_block.id 331cbb04-1f46-4144-89ee-1e6595b5c631
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
_theoretical_structure.csp_input_system_id 10628627-856c-4176-acf7-b18b0d98681d
@@ -22279,7 +22279,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0199_Energy_10.737_Density_1.4841 New: P21/n
+data_0199_Energy_10.737_Density_1.4841 # New:P21/n
_csp_data_block.id 7e86a56a-f820-4a20-ad5f-045432490152
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
_theoretical_structure.csp_input_system_id 10628627-856c-4176-acf7-b18b0d98681d
@@ -22389,7 +22389,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0200_Energy_10.768_Density_1.5488 New: P2/n
+data_0200_Energy_10.768_Density_1.5488 # New:P2/n
_csp_data_block.id 86d4e4fb-c81a-4272-a3c2-10057c02910d
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
_theoretical_structure.csp_input_system_id 10628627-856c-4176-acf7-b18b0d98681d
@@ -22499,7 +22499,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0201_Energy_10.783_Density_1.4844 New: P212121
+data_0201_Energy_10.783_Density_1.4844 # New:P212121
_csp_data_block.id 9c31c0ac-305f-421f-ac01-0b3d52c5f1f0
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
_theoretical_structure.csp_input_system_id 10628627-856c-4176-acf7-b18b0d98681d
@@ -22609,7 +22609,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0202_Energy_10.789_Density_1.4791 New: Fdd2
+data_0202_Energy_10.789_Density_1.4791 # New:Fdd2
_csp_data_block.id 07aa42b6-0577-4227-b61d-e957ec6f1c1a
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
_theoretical_structure.csp_input_system_id 10628627-856c-4176-acf7-b18b0d98681d
@@ -22731,7 +22731,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0203_Energy_10.828_Density_1.4712 New: P21/c
+data_0203_Energy_10.828_Density_1.4712 # New:P21/c
_csp_data_block.id f47f0b4c-744d-4242-95ed-dc469903d783
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
_theoretical_structure.csp_input_system_id 10628627-856c-4176-acf7-b18b0d98681d
@@ -22841,7 +22841,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0204_Energy_10.832_Density_1.4710 New: P21/c
+data_0204_Energy_10.832_Density_1.4710 # New:P21/c
_csp_data_block.id 88a9bae2-2cda-427c-a837-b10b38384f29
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
_theoretical_structure.csp_input_system_id 10628627-856c-4176-acf7-b18b0d98681d
@@ -22951,7 +22951,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0205_Energy_10.848_Density_1.4746 New: C2/c
+data_0205_Energy_10.848_Density_1.4746 # New:C2/c
_csp_data_block.id 08831d7c-e36b-4a35-9ae9-bbf3e85b5c3e
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
_theoretical_structure.csp_input_system_id 10628627-856c-4176-acf7-b18b0d98681d
@@ -23065,7 +23065,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0206_Energy_10.899_Density_1.4800 New: C2/c
+data_0206_Energy_10.899_Density_1.4800 # New:C2/c
_csp_data_block.id a4d8cd79-5780-4e99-ace0-f4575d097b0a
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
_theoretical_structure.csp_input_system_id 10628627-856c-4176-acf7-b18b0d98681d
@@ -23179,7 +23179,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0207_Energy_10.925_Density_1.4977 New: I2/a
+data_0207_Energy_10.925_Density_1.4977 # New:I2/a
_csp_data_block.id f770e819-04b1-4521-8c9b-3d09e4089929
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
_theoretical_structure.csp_input_system_id 10628627-856c-4176-acf7-b18b0d98681d
@@ -23293,7 +23293,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0208_Energy_10.938_Density_1.4977 New: P21/c
+data_0208_Energy_10.938_Density_1.4977 # New:P21/c
_csp_data_block.id aa496652-e920-41f5-b279-4d338c330789
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
_theoretical_structure.csp_input_system_id 10628627-856c-4176-acf7-b18b0d98681d
@@ -23403,7 +23403,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0209_Energy_10.975_Density_1.5159 New: P21/c
+data_0209_Energy_10.975_Density_1.5159 # New:P21/c
_csp_data_block.id 428a46b0-e329-4a5c-b5ad-79592becfc8e
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
_theoretical_structure.csp_input_system_id 10628627-856c-4176-acf7-b18b0d98681d
@@ -23513,7 +23513,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0210_Energy_11.023_Density_1.5287 New: P21/n
+data_0210_Energy_11.023_Density_1.5287 # New:P21/n
_csp_data_block.id f48bf578-97ce-4eca-99c2-dcbbb594b029
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
_theoretical_structure.csp_input_system_id 10628627-856c-4176-acf7-b18b0d98681d
@@ -23623,7 +23623,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0211_Energy_11.025_Density_1.5362 New: P2/n
+data_0211_Energy_11.025_Density_1.5362 # New:P2/n
_csp_data_block.id 5b373b5e-9739-44b3-929f-75ca4554c8af
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
_theoretical_structure.csp_input_system_id 10628627-856c-4176-acf7-b18b0d98681d
@@ -23733,7 +23733,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0212_Energy_11.131_Density_1.4930 New: P21/c
+data_0212_Energy_11.131_Density_1.4930 # New:P21/c
_csp_data_block.id 75c14a36-b863-40ac-a518-7ba3f5db23c5
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
_theoretical_structure.csp_input_system_id 10628627-856c-4176-acf7-b18b0d98681d
@@ -23843,7 +23843,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0213_Energy_11.190_Density_1.4658 New: C2/c
+data_0213_Energy_11.190_Density_1.4658 # New:C2/c
_csp_data_block.id b921df80-9feb-4234-9f04-1bab0131a3db
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
_theoretical_structure.csp_input_system_id 10628627-856c-4176-acf7-b18b0d98681d
@@ -23957,7 +23957,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0214_Energy_11.278_Density_1.5234 New: P21/n
+data_0214_Energy_11.278_Density_1.5234 # New:P21/n
_csp_data_block.id acbad93c-d60c-40f6-9e9b-dc417c06d7f3
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
_theoretical_structure.csp_input_system_id 10628627-856c-4176-acf7-b18b0d98681d
@@ -24067,7 +24067,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0215_Energy_11.329_Density_1.4545 New: P21/c
+data_0215_Energy_11.329_Density_1.4545 # New:P21/c
_csp_data_block.id 2ecd9f54-8f02-4c0f-8da0-847f826181bd
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
_theoretical_structure.csp_input_system_id 10628627-856c-4176-acf7-b18b0d98681d
@@ -24177,7 +24177,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0216_Energy_11.419_Density_1.5038 New: P21/c
+data_0216_Energy_11.419_Density_1.5038 # New:P21/c
_csp_data_block.id e546c2f4-31cd-4367-84ed-8ae8ef39070e
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
_theoretical_structure.csp_input_system_id 10628627-856c-4176-acf7-b18b0d98681d
@@ -24287,7 +24287,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0217_Energy_11.436_Density_1.4875 New: P21/c
+data_0217_Energy_11.436_Density_1.4875 # New:P21/c
_csp_data_block.id cd799699-e0f9-4af6-ae6d-fcc3ce9bde24
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
_theoretical_structure.csp_input_system_id 10628627-856c-4176-acf7-b18b0d98681d
@@ -24397,7 +24397,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0218_Energy_11.445_Density_1.4968 New: P212121
+data_0218_Energy_11.445_Density_1.4968 # New:P212121
_csp_data_block.id fc950ebb-8132-46bc-83ca-5fbf5db22dba
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
_theoretical_structure.csp_input_system_id 10628627-856c-4176-acf7-b18b0d98681d
@@ -24507,7 +24507,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0219_Energy_11.542_Density_1.4760 New: I2/c
+data_0219_Energy_11.542_Density_1.4760 # New:I2/c
_csp_data_block.id 4434b8cf-9fd7-450e-908e-5e1e786281b9
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
_theoretical_structure.csp_input_system_id 10628627-856c-4176-acf7-b18b0d98681d
@@ -24621,7 +24621,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0220_Energy_11.588_Density_1.4795 New: P21/n
+data_0220_Energy_11.588_Density_1.4795 # New:P21/n
_csp_data_block.id b35bd26f-c42f-40f7-9049-23cc721ed1cd
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
_theoretical_structure.csp_input_system_id 10628627-856c-4176-acf7-b18b0d98681d
@@ -24731,7 +24731,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0221_Energy_11.623_Density_1.5202 New: P-1
+data_0221_Energy_11.623_Density_1.5202 # New:P-1
_csp_data_block.id 1919a309-a8ae-4d86-b911-872e7be56465
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
_theoretical_structure.csp_input_system_id 10628627-856c-4176-acf7-b18b0d98681d
@@ -24839,7 +24839,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0222_Energy_11.638_Density_1.5082 New: P21/n
+data_0222_Energy_11.638_Density_1.5082 # New:P21/n
_csp_data_block.id a8215c03-a9c7-476c-b90f-60ae14fc15b2
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
_theoretical_structure.csp_input_system_id 10628627-856c-4176-acf7-b18b0d98681d
@@ -24949,7 +24949,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0223_Energy_11.664_Density_1.5240 New: I2/a
+data_0223_Energy_11.664_Density_1.5240 # New:I2/a
_csp_data_block.id 6326cf5f-8689-41ae-a0c1-6753e6892655
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
_theoretical_structure.csp_input_system_id 10628627-856c-4176-acf7-b18b0d98681d
@@ -25063,7 +25063,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0224_Energy_11.775_Density_1.5285 New: P21/c
+data_0224_Energy_11.775_Density_1.5285 # New:P21/c
_csp_data_block.id 0f1c867b-284e-48d8-9aec-77e1491f8fdf
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
_theoretical_structure.csp_input_system_id 10628627-856c-4176-acf7-b18b0d98681d
@@ -25173,7 +25173,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0225_Energy_11.941_Density_1.5018 New: C2/c
+data_0225_Energy_11.941_Density_1.5018 # New:C2/c
_csp_data_block.id be22e8a7-5d8b-4ece-86d4-39d43a2c4e7f
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
_theoretical_structure.csp_input_system_id 10628627-856c-4176-acf7-b18b0d98681d
@@ -25287,7 +25287,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0226_Energy_11.985_Density_1.4405 New: P21/c
+data_0226_Energy_11.985_Density_1.4405 # New:P21/c
_csp_data_block.id c56e1869-5ef1-4db5-bbd5-8a73148446f9
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
_theoretical_structure.csp_input_system_id 10628627-856c-4176-acf7-b18b0d98681d
@@ -25397,7 +25397,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0227_Energy_12.180_Density_1.5237 New: Pbca
+data_0227_Energy_12.180_Density_1.5237 # New:Pbca
_csp_data_block.id 1f44e2f2-363a-4f5c-945c-71a281a3e709
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
_theoretical_structure.csp_input_system_id 10628627-856c-4176-acf7-b18b0d98681d
@@ -25511,7 +25511,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0228_Energy_12.215_Density_1.4752 New: P-1
+data_0228_Energy_12.215_Density_1.4752 # New:P-1
_csp_data_block.id fb85176a-5737-4c4f-b76f-f47fb69bc1d6
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
_theoretical_structure.csp_input_system_id 10628627-856c-4176-acf7-b18b0d98681d
@@ -25619,7 +25619,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0229_Energy_12.286_Density_1.4747 New: P-1
+data_0229_Energy_12.286_Density_1.4747 # New:P-1
_csp_data_block.id 76c78ca5-d0c7-4f22-985b-cad38d2cb056
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
_theoretical_structure.csp_input_system_id 10628627-856c-4176-acf7-b18b0d98681d
@@ -25727,7 +25727,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0230_Energy_12.349_Density_1.5054 New: Aba2
+data_0230_Energy_12.349_Density_1.5054 # New:Aba2
_csp_data_block.id 998891ff-8284-49e2-9f0f-e6421ab7332e
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
_theoretical_structure.csp_input_system_id 10628627-856c-4176-acf7-b18b0d98681d
@@ -25841,7 +25841,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0231_Energy_12.532_Density_1.4808 New: P21/c
+data_0231_Energy_12.532_Density_1.4808 # New:P21/c
_csp_data_block.id 00ba56b3-1377-404d-885b-5839c8ef27f2
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
_theoretical_structure.csp_input_system_id 10628627-856c-4176-acf7-b18b0d98681d
@@ -25951,7 +25951,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0232_Energy_12.560_Density_1.5236 New: C2/c
+data_0232_Energy_12.560_Density_1.5236 # New:C2/c
_csp_data_block.id 0cca26fa-5eb4-44a2-ae4d-9d19e09015cf
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
_theoretical_structure.csp_input_system_id 10628627-856c-4176-acf7-b18b0d98681d
@@ -26065,7 +26065,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0233_Energy_12.634_Density_1.4770 New: P21/n
+data_0233_Energy_12.634_Density_1.4770 # New:P21/n
_csp_data_block.id a9383c76-d291-42e1-a26b-e56fc260e62a
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
_theoretical_structure.csp_input_system_id 10628627-856c-4176-acf7-b18b0d98681d
@@ -26175,7 +26175,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0234_Energy_12.634_Density_1.4891 New: Pna21
+data_0234_Energy_12.634_Density_1.4891 # New:Pna21
_csp_data_block.id 0e288bf2-8a8d-46fe-9cf1-7ad320522ee6
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
_theoretical_structure.csp_input_system_id 10628627-856c-4176-acf7-b18b0d98681d
@@ -26285,7 +26285,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0235_Energy_12.677_Density_1.5082 New: P-1
+data_0235_Energy_12.677_Density_1.5082 # New:P-1
_csp_data_block.id 8f6c4caa-6d19-4ae9-a8ee-d36ca51c5e26
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
_theoretical_structure.csp_input_system_id 10628627-856c-4176-acf7-b18b0d98681d
@@ -26393,7 +26393,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0236_Energy_12.692_Density_1.5108 New: Pbca
+data_0236_Energy_12.692_Density_1.5108 # New:Pbca
_csp_data_block.id dcccb4a6-b255-4eaf-853d-84065f7a7c8d
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
_theoretical_structure.csp_input_system_id 10628627-856c-4176-acf7-b18b0d98681d
@@ -26507,7 +26507,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0237_Energy_12.702_Density_1.4922 New: P21/c
+data_0237_Energy_12.702_Density_1.4922 # New:P21/c
_csp_data_block.id 7cf04266-ae6d-427b-9873-8d940ea4ab51
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
_theoretical_structure.csp_input_system_id 10628627-856c-4176-acf7-b18b0d98681d
@@ -26617,7 +26617,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0238_Energy_12.757_Density_1.5105 New: P21/c
+data_0238_Energy_12.757_Density_1.5105 # New:P21/c
_csp_data_block.id b7892faf-7827-4a35-8a1c-f3738e21104f
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
_theoretical_structure.csp_input_system_id 10628627-856c-4176-acf7-b18b0d98681d
@@ -26727,7 +26727,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0239_Energy_12.860_Density_1.4897 New: Pbcn
+data_0239_Energy_12.860_Density_1.4897 # New:Pbcn
_csp_data_block.id 83a95e12-8644-4a27-b105-41109ea999e4
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
_theoretical_structure.csp_input_system_id 10628627-856c-4176-acf7-b18b0d98681d
@@ -26841,7 +26841,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0240_Energy_12.886_Density_1.5230 New: I2/a
+data_0240_Energy_12.886_Density_1.5230 # New:I2/a
_csp_data_block.id 14065336-86eb-44cd-b061-3c9eca43f36d
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
_theoretical_structure.csp_input_system_id 10628627-856c-4176-acf7-b18b0d98681d
@@ -26955,7 +26955,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0241_Energy_12.943_Density_1.4628 New: P2/n
+data_0241_Energy_12.943_Density_1.4628 # New:P2/n
_csp_data_block.id 03e42ccb-9931-489b-b08f-91ae05c5c6a1
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
_theoretical_structure.csp_input_system_id 10628627-856c-4176-acf7-b18b0d98681d
@@ -27065,7 +27065,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0242_Energy_13.071_Density_1.5117 New: P21/c
+data_0242_Energy_13.071_Density_1.5117 # New:P21/c
_csp_data_block.id dbd1dca6-c8c3-4a85-b309-f20c1c920651
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
_theoretical_structure.csp_input_system_id 10628627-856c-4176-acf7-b18b0d98681d
@@ -27175,7 +27175,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0243_Energy_13.138_Density_1.5270 New: P21/n
+data_0243_Energy_13.138_Density_1.5270 # New:P21/n
_csp_data_block.id 8baa06b7-1149-421b-b33c-352a1b7d6cce
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
_theoretical_structure.csp_input_system_id 10628627-856c-4176-acf7-b18b0d98681d
@@ -27285,7 +27285,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0244_Energy_13.165_Density_1.4828 New: P21/c
+data_0244_Energy_13.165_Density_1.4828 # New:P21/c
_csp_data_block.id 2c8d1b05-cc20-4253-92b3-01bf841cb63e
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
_theoretical_structure.csp_input_system_id 10628627-856c-4176-acf7-b18b0d98681d
@@ -27395,7 +27395,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0245_Energy_13.275_Density_1.5030 New: P21/n
+data_0245_Energy_13.275_Density_1.5030 # New:P21/n
_csp_data_block.id df4e21e6-cecb-495d-9bcc-5eb09fe61222
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
_theoretical_structure.csp_input_system_id 10628627-856c-4176-acf7-b18b0d98681d
@@ -27505,7 +27505,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0246_Energy_13.354_Density_1.5164 New: Pbca
+data_0246_Energy_13.354_Density_1.5164 # New:Pbca
_csp_data_block.id 0a04d54d-d5d0-4120-a483-7259e6ce5347
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
_theoretical_structure.csp_input_system_id 10628627-856c-4176-acf7-b18b0d98681d
@@ -27619,7 +27619,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0247_Energy_13.409_Density_1.4897 New: P21/c
+data_0247_Energy_13.409_Density_1.4897 # New:P21/c
_csp_data_block.id 27f69250-f722-4a4c-bcee-58dea6137988
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
_theoretical_structure.csp_input_system_id 10628627-856c-4176-acf7-b18b0d98681d
@@ -27729,7 +27729,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0248_Energy_13.426_Density_1.4532 New: P21/n
+data_0248_Energy_13.426_Density_1.4532 # New:P21/n
_csp_data_block.id f82d21e8-c00f-4f66-b225-8192802dbca1
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
_theoretical_structure.csp_input_system_id 10628627-856c-4176-acf7-b18b0d98681d
@@ -27839,7 +27839,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0249_Energy_13.530_Density_1.4773 New: C2/c
+data_0249_Energy_13.530_Density_1.4773 # New:C2/c
_csp_data_block.id 0a47455f-b023-40e1-9505-7d54180c116f
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
_theoretical_structure.csp_input_system_id 10628627-856c-4176-acf7-b18b0d98681d
@@ -27953,7 +27953,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0250_Energy_13.567_Density_1.5071 New: P21/n
+data_0250_Energy_13.567_Density_1.5071 # New:P21/n
_csp_data_block.id 03a2d900-a4b4-4fa7-a83a-24eb5ef43d60
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
_theoretical_structure.csp_input_system_id 10628627-856c-4176-acf7-b18b0d98681d
@@ -28063,7 +28063,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0251_Energy_13.784_Density_1.4566 New: Pna21
+data_0251_Energy_13.784_Density_1.4566 # New:Pna21
_csp_data_block.id 440b9377-4ab0-454c-8e69-bc1c312a3f71
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
_theoretical_structure.csp_input_system_id 10628627-856c-4176-acf7-b18b0d98681d
@@ -28173,7 +28173,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0252_Energy_13.823_Density_1.5072 New: C2/c
+data_0252_Energy_13.823_Density_1.5072 # New:C2/c
_csp_data_block.id d8017c68-4d55-4da1-91c7-84942dd24140
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
_theoretical_structure.csp_input_system_id 10628627-856c-4176-acf7-b18b0d98681d
@@ -28287,7 +28287,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0253_Energy_13.873_Density_1.4840 New: C2/c
+data_0253_Energy_13.873_Density_1.4840 # New:C2/c
_csp_data_block.id 9833d9e5-0542-46f0-8d0b-e27d8ad03bec
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
_theoretical_structure.csp_input_system_id 10628627-856c-4176-acf7-b18b0d98681d
@@ -28401,7 +28401,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0254_Energy_14.219_Density_1.4743 New: P21/n
+data_0254_Energy_14.219_Density_1.4743 # New:P21/n
_csp_data_block.id 3d709924-d079-4113-8415-8a447eb55440
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
_theoretical_structure.csp_input_system_id 10628627-856c-4176-acf7-b18b0d98681d
@@ -28511,7 +28511,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0255_Energy_14.286_Density_1.4752 New: C2
+data_0255_Energy_14.286_Density_1.4752 # New:C2
_csp_data_block.id aa0458a9-2a38-44af-8baa-9236d97f553f
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
_theoretical_structure.csp_input_system_id 10628627-856c-4176-acf7-b18b0d98681d
@@ -28621,7 +28621,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0256_Energy_14.402_Density_1.5179 New: Aba2
+data_0256_Energy_14.402_Density_1.5179 # New:Aba2
_csp_data_block.id c6f8fbff-0c16-435c-9d39-cbb26f1e9d9a
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
_theoretical_structure.csp_input_system_id 10628627-856c-4176-acf7-b18b0d98681d
@@ -28735,7 +28735,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0257_Energy_14.524_Density_1.5211 New: Pbca
+data_0257_Energy_14.524_Density_1.5211 # New:Pbca
_csp_data_block.id 79c693e0-59bd-4227-8626-919397adb270
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
_theoretical_structure.csp_input_system_id 10628627-856c-4176-acf7-b18b0d98681d
@@ -28849,7 +28849,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0258_Energy_14.938_Density_1.4615 New: Pbca
+data_0258_Energy_14.938_Density_1.4615 # New:Pbca
_csp_data_block.id 0685ee16-2a63-4dc3-b0ce-e3ce80d30bd0
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
_theoretical_structure.csp_input_system_id 10628627-856c-4176-acf7-b18b0d98681d
@@ -28963,7 +28963,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0259_Energy_15.242_Density_1.4934 New: Ic
+data_0259_Energy_15.242_Density_1.4934 # New:Ic
_csp_data_block.id a4a47b5e-b5d4-427e-80f7-edbe9f7937d0
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
_theoretical_structure.csp_input_system_id 10628627-856c-4176-acf7-b18b0d98681d
@@ -29073,7 +29073,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0260_Energy_15.817_Density_1.4635 New: P21/c
+data_0260_Energy_15.817_Density_1.4635 # New:P21/c
_csp_data_block.id 00d5930f-ef2b-4377-9903-0e5c69188f73
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
_theoretical_structure.csp_input_system_id 10628627-856c-4176-acf7-b18b0d98681d
@@ -29183,7 +29183,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0261_Energy_16.133_Density_1.4717 New: Pbca
+data_0261_Energy_16.133_Density_1.4717 # New:Pbca
_csp_data_block.id f3632361-ae8c-4065-bfad-eb5453ea1692
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
_theoretical_structure.csp_input_system_id 10628627-856c-4176-acf7-b18b0d98681d
@@ -29297,7 +29297,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0262_Energy_16.592_Density_1.4632 New: Pna21
+data_0262_Energy_16.592_Density_1.4632 # New:Pna21
_csp_data_block.id 5b798586-5bc7-4acd-9628-2795725f5932
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
_theoretical_structure.csp_input_system_id 10628627-856c-4176-acf7-b18b0d98681d
@@ -29407,7 +29407,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0263_Energy_16.748_Density_1.4419 New: C2221
+data_0263_Energy_16.748_Density_1.4419 # New:C2221
_csp_data_block.id 140173bb-e7c9-49de-8b82-3f69697c8c15
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
_theoretical_structure.csp_input_system_id 10628627-856c-4176-acf7-b18b0d98681d
@@ -29521,7 +29521,7 @@ C11 H9 1_555 1_555
#
#######################################################################
-data_0264_Energy_17.512_Density_1.4381 New: Pccn
+data_0264_Energy_17.512_Density_1.4381 # New:Pccn
_csp_data_block.id c96b6849-fb59-4eec-aac1-8f3e0844f084
_csp_data_block.additional_files [ "csp_input.cif" "csp_workflows.cif" ]
_theoretical_structure.csp_input_system_id 10628627-856c-4176-acf7-b18b0d98681d
diff --git a/Examples/ReadMe.md b/Examples/ReadMe.md
index f177c61..a9166a4 100644
--- a/Examples/ReadMe.md
+++ b/Examples/ReadMe.md
@@ -15,7 +15,7 @@ The goal of these examples is to illustrate:
## Index
-The table below summarizes the core concept, domain, and specific dictionary fields highlighted in each self-contained
+The table below summarises the core concept, domain, and specific dictionary fields highlighted in each self-contained
example folder.
| Folder Name | Primary Domain | Input Description | Key Input/Methodology | Core Concepts & Dictionary Fields Highlighted |
diff --git a/cif_compchem.dic b/cif_compchem.dic
index 07e4911..e5e7c19 100644
--- a/cif_compchem.dic
+++ b/cif_compchem.dic
@@ -1,4 +1,5 @@
#\#CIF_2.0
+# SPDX-License-Identifier: CC-BY-SA-4.0
################################################################################
# #
# CIF Computational Chemistry Dictionary #
@@ -9,10 +10,11 @@ data_CIF_COMPCHEM
_dictionary.title CIF_COMPCHEM
_dictionary.class Instance
- _dictionary.version 0.1.0
- _dictionary.date 2026-06-04
+ _dictionary.version 0.1.1-dev
+ _dictionary.date 2026-08-21
_dictionary.uri https://github.com/COMCIFS/Structure_Prediction_Dictionary
_dictionary.ddl_conformance 4.1.0 # https://www.iucr.org/__data/iucr/cifdic_html/3/DDL_DIC/index.html
+ _dictionary.licensing_SPDX CC-BY-SA-4.0
_dictionary.namespace CifCore
_description.text
;
@@ -36,7 +38,7 @@ save_CIF_COMPCHEM_HEAD
_definition.id CIF_COMPCHEM_HEAD
_definition.scope Category
_definition.class Head
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
This is the head category for the COMPCHEM dictionary.
@@ -50,7 +52,7 @@ save_COMPCHEM
_definition.id COMPCHEM
_definition.scope Category
_definition.class Set
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
The COMPCHEM category covers data on energy methods and type of calculation (i.e. geometry optimisation parameters).
@@ -65,7 +67,7 @@ save_COMPCHEM_GEOMETRY_OPTIMISATION
_definition.id COMPCHEM_GEOMETRY_OPTIMISATION
_definition.scope Category
_definition.class Set
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
The COMPCHEM_GEOMETRY_OPTIMISATION category covers data FIELDS on geometry optimisation parameters.
@@ -80,7 +82,7 @@ save_DFT
_definition.id DFT
_definition.scope Category
_definition.class Set
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
The DFT category describes DFT input parameters.
@@ -95,7 +97,7 @@ save_FORCEFIELD
_definition.id FORCEFIELD
_definition.scope Category
_definition.class Set
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
The FORCEFIELD category describes forcefields input parameters.
@@ -110,7 +112,7 @@ save_FORCEFIELD_PARAMETERISATION
_definition.id FORCEFIELD_PARAMETERISATION
_definition.scope Category
_definition.class Loop
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
The FORCEFIELD_PARAMETERISATION category describes parameterisation procedures for bonded and non-bonded parameters.
@@ -131,7 +133,7 @@ save_SEMIEMPIRICAL
_definition.id SEMIEMPIRICAL
_definition.scope Category
_definition.class Set
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
The SEMIEMPIRICAL category describes semi-empirical input parameters.
@@ -146,7 +148,7 @@ save_WAVEFUNCTION
_definition.id WAVEFUNCTION
_definition.scope Category
_definition.class Set
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
The WAVEFUNCTION category describes wavefunction input parameters.
@@ -161,7 +163,7 @@ save_ML_POTENTIAL
_definition.id ML_POTENTIAL
_definition.scope Category
_definition.class Set
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
The ML_POTENTIAL category describes ML potentials (such as MLIP) input parameters.
@@ -176,7 +178,7 @@ save_FREE_ENERGY
_definition.id FREE_ENERGY
_definition.scope Category
_definition.class Set
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
The FREE_ENERGY category describes free energy approaches parameters.
@@ -191,7 +193,7 @@ save_THEORETICAL_STRUCTURE
_definition.id THEORETICAL_STRUCTURE
_definition.scope Category
_definition.class Set
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
The THEORETICAL_STRUCTURE category describes the output structure of a computational chemistry calculation.
@@ -201,11 +203,128 @@ save_THEORETICAL_STRUCTURE
save_
+save_THEORETICAL_STRUCTURE_ATOM
+
+ _definition.id THEORETICAL_STRUCTURE_ATOM
+ _definition.scope Category
+ _definition.class Loop
+ _definition.update 2026-08-21
+ _description.text
+;
+ The THEORETICAL_STRUCTURE_ATOM category describes per atom properties obtained from calculations.
+;
+ _name.category_id THEORETICAL_STRUCTURE
+ _name.object_id THEORETICAL_STRUCTURE_ATOM
+ loop_
+ _category_key.name
+ "_theoretical_structure_atom.force_x"
+ "_theoretical_structure_atom.force_y"
+ "_theoretical_structure_atom.force_z"
+ "_theoretical_structure_atom.hessian"
+ "_theoretical_structure_atom.charge"
+save_
+
+save_THEORETICAL_STRUCTURE_PROPERTY
+
+ _definition.id THEORETICAL_STRUCTURE_PROPERTY
+ _definition.scope Category
+ _definition.class Set
+ _definition.update 2026-08-21
+ _description.text
+;
+ The THEORETICAL_STRUCTURE_PROPERTY category describes system properties obtained from calculations.
+;
+ _name.category_id THEORETICAL_STRUCTURE
+ _name.object_id THEORETICAL_STRUCTURE_PROPERTY
+
+save_
+
+save_THEORETICAL_STRUCTURE_BAND
+
+ _definition.id THEORETICAL_STRUCTURE_BAND
+ _definition.scope Category
+ _definition.class Loop
+ _definition.update 2026-08-21
+ _description.text
+;
+ The THEORETICAL_STRUCTURE_BAND category provides data fields to describe bands.
+;
+ _name.category_id THEORETICAL_STRUCTURE
+ _name.object_id THEORETICAL_STRUCTURE_BAND
+ loop_
+ _category_key.name
+ "_theoretical_structure_band.kpoint_id"
+ "_theoretical_structure_band.kpoint_coord"
+ "_theoretical_structure_band.spin_component"
+ "_theoretical_structure_band.eigenvalues"
+save_
+
+
+save_THEORETICAL_STRUCTURE_DOS
+
+ _definition.id THEORETICAL_STRUCTURE_DOS
+ _definition.scope Category
+ _definition.class Loop
+ _definition.update 2026-08-21
+ _description.text
+;
+ The THEORETICAL_STRUCTURE_DOS category provides data fields to describe the density of states of bands.
+;
+ _name.category_id THEORETICAL_STRUCTURE
+ _name.object_id THEORETICAL_STRUCTURE_DOS
+ loop_
+ _category_key.name
+ "_theoretical_structure_dos.energy"
+ "_theoretical_structure_dos.density"
+ "_theoretical_structure_dos.spin_component"
+save_
+
+save_THEORETICAL_STRUCTURE_PHONON
+
+ _definition.id THEORETICAL_STRUCTURE_PHONON
+ _definition.scope Category
+ _definition.class Loop
+ _definition.update 2026-08-21
+ _description.text
+;
+ The THEORETICAL_STRUCTURE_PHONON category provides data fields to describe phonons.
+;
+ _name.category_id THEORETICAL_STRUCTURE
+ _name.object_id THEORETICAL_STRUCTURE_PHONON
+
+ loop_
+ _category_key.name
+ "_theoretical_structure_phonon.qpoint_id"
+ "_theoretical_structure_phonon.qpoint_coord"
+ "_theoretical_structure_phonon.frequencies"
+save_
+
+
+save_THEORETICAL_STRUCTURE_PHONON_DOS
+
+ _definition.id THEORETICAL_STRUCTURE_PHONON_DOS
+ _definition.scope Category
+ _definition.class Loop
+ _definition.update 2026-08-21
+ _description.text
+;
+ The THEORETICAL_STRUCTURE_PHONON_DOS category provides data fields to describe phonon's density of states.
+;
+ _name.category_id THEORETICAL_STRUCTURE
+ _name.object_id THEORETICAL_STRUCTURE_PHONON_DOS
+
+ loop_
+ _category_key.name
+ "_theoretical_structure_phonon_dos.frequency"
+ "_theoretical_structure_phonon_dos.density"
+save_
+
+
save_compchem.method
_definition.id '_compchem.method'
_alias.definition_id '_compchem_method'
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
The energy or scoring model used to rank structures.
@@ -233,7 +352,7 @@ save_compchem.method_description
_definition.id '_compchem.method_description'
_alias.definition_id '_compchem_method_description'
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
Short description of the energy or scoring model used to rank structures.
@@ -251,7 +370,7 @@ save_compchem.method_other
_definition.id '_compchem.method_other'
_alias.definition_id '_compchem_method_other'
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
If `compchem.method` is "Other", specify the label of the method used.
@@ -269,7 +388,7 @@ save_compchem.calculation_type
_definition.id '_compchem.calculation_type'
_alias.definition_id '_compchem_calculation_type'
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
Indicates how atomic positions are changed.
@@ -294,7 +413,7 @@ save_compchem.software
_definition.id '_compchem.software'
_alias.definition_id '_compchem_software'
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
Name of the software used for structure ranking.
@@ -312,7 +431,7 @@ save_compchem.software_citation
_definition.id '_compchem.software_citation'
_alias.definition_id '_compchem_software_citation'
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
Details of the software used for structure ranking.
@@ -330,7 +449,7 @@ save_compchem.software_version
_definition.id '_compchem.software_version'
_alias.definition_id '_compchem_software_version'
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
Version of software used for structure ranking.
@@ -348,7 +467,7 @@ save_compchem_geometry_optimisation.algorithm
_definition.id '_compchem_geometry_optimisation.algorithm'
_alias.definition_id '_compchem_geometry_optimisation_algorithm'
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
Geometry optimisation algorithm.
@@ -375,7 +494,7 @@ save_compchem_geometry_optimisation.algorithm_other
_definition.id '_compchem_geometry_optimisation.algorithm_other'
_alias.definition_id '_compchem_geometry_optimisation_algorithm_other'
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
If `_compchem_geometry_optimisation.algorithm` is "Other", specify the algorithm used.
@@ -393,7 +512,7 @@ save_compchem_geometry_optimisation.cell
_definition.id '_compchem_geometry_optimisation.cell'
_alias.definition_id '_compchem_geometry_optimisation_cell'
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
It can be "fixed" for no cell optimisation, "isotropic" or "anisotropic" for cell relaxation calculations.
@@ -417,7 +536,7 @@ save_compchem_geometry_optimisation.atoms
_definition.id '_compchem_geometry_optimisation.atoms'
_alias.definition_id '_compchem_geometry_optimisation_atoms'
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
It can be "fixed", "all", "intermolecular only", "hydrogens" or "non hydrogens"
@@ -444,7 +563,7 @@ save_compchem_geometry_optimisation.atoms_list
_definition.id '_compchem_geometry_optimisation.atoms_list'
_alias.definition_id '_compchem_geometry_optimisation_atoms_list'
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
A list of atoms for custom relaxation of a subset of atoms.
@@ -465,7 +584,7 @@ save_compchem_geometry_optimisation.relax_force_convergence
_definition.id '_compchem_geometry_optimisation.relax_force_convergence'
_alias.definition_id '_compchem_geometry_optimisation_relax_force_convergence'
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
Convergence criteria for stopping the geometry optimisation. Present in the TCOD DFT Dictionary as `_dft_atom_relax_force_conv`.
@@ -486,7 +605,7 @@ save_compchem_geometry_optimisation.max_steps
_definition.id '_compchem_geometry_optimisation.max_steps'
_alias.definition_id '_compchem_geometry_optimisation_max_steps'
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
Maximum number of steps in the geometry optimisation.
@@ -506,7 +625,7 @@ save_compchem_geometry_optimisation.constrained_symmetry
_definition.id '_compchem_geometry_optimisation.constrained_symmetry'
_alias.definition_id '_compchem_geometry_optimisation_constrained_symmetry'
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
Preserve (True) or not (False) the spacegroup symmetry during optimisation
@@ -530,7 +649,7 @@ save_dft.exchange_correlation_functional_type
_definition.id '_dft.exchange_correlation_functional_type'
_alias.definition_id '_dft_exchange_correlation_functional_type'
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
Specifies the type of exchange-correlation functional used.
@@ -557,7 +676,7 @@ save_dft.exchange_correlation_functional_type_other
_definition.id '_dft.exchange_correlation_functional_type_other'
_alias.definition_id '_dft_exchange_correlation_functional_type_other'
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
Specifies the type of exchange-correlation functional used if not in the given list.
@@ -575,7 +694,7 @@ save_dft.exchange_correlation_functional_name
_definition.id '_dft.exchange_correlation_functional_name'
_alias.definition_id '_dft_exchange_correlation_functional_name'
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
Specifies the name of exchange-correlation functional used.
@@ -598,7 +717,7 @@ save_dft.pseudopotential_type
_definition.id '_dft.pseudopotential_type'
_alias.definition_id '_dft_pseudopotential_type'
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
Defines the type of pseudopotentials used.
@@ -622,7 +741,7 @@ save_dft.dispersion_correction
_definition.id '_dft.dispersion_correction'
_alias.definition_id '_dft_dispersion_correction'
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
The van der Waals correction used.
@@ -649,7 +768,7 @@ save_forcefield.name
_definition.id '_forcefield.name'
_alias.definition_id '_forcefield_name'
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
Name of the force field.
@@ -673,7 +792,7 @@ save_forcefield.intramolecular_term
_definition.id '_forcefield.intramolecular_term'
_alias.definition_id '_forcefield_intramolecular_term'
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
The energy evaluation method for intramolecular interactions.
@@ -698,7 +817,7 @@ save_forcefield.intramolecular_term_other
_definition.id '_forcefield.intramolecular_term_other'
_alias.definition_id '_forcefield_intramolecular_term_other'
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
If `_forcefield.intramolecular_term` is "Other", the energy evaluation method for intramolecular interactions.
@@ -716,7 +835,7 @@ save_forcefield.electrostatic_term
_definition.id '_forcefield.electrostatic_term'
_alias.definition_id '_forcefield_electrostatic_term'
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
Functional form of electrostatic interactions.
@@ -740,7 +859,7 @@ save_forcefield.electrostatic_term_other
_definition.id '_forcefield.electrostatic_term_other'
_alias.definition_id '_forcefield_electrostatic_term_other'
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
If `_forcefield.electrostatic_term` is "Other", the functional form of electrostatic interactions.
@@ -758,7 +877,7 @@ save_forcefield.vdw_term
_definition.id '_forcefield.vdw_term'
_alias.definition_id '_forcefield_vdw_term'
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
Functional form of van der Waals interactions.
@@ -783,7 +902,7 @@ save_forcefield_parameterisation.term
_definition.id '_forcefield_parameterisation.term'
_alias.definition_id '_forcefield_parameterisation_term'
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
In a loop, describe which term is parameterised with which approach. It can be "intramolecular", "electrostatic" or "vdw".
@@ -808,7 +927,7 @@ save_forcefield_parameterisation.description
_definition.id '_forcefield_parameterisation.description'
_alias.definition_id '_forcefield_parameterisation_description'
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
Briefly describes the primary method used to derive the intramolecular, electrostatic, dispersion/repulsion force field parameters.
@@ -830,7 +949,7 @@ save_forcefield_parameterisation.method
_definition.id '_forcefield_parameterisation.method'
_alias.definition_id '_forcefield_parameterisation_method'
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
The parameterisation method used (for example the exchange-correlation functional and basis set used in the gas-phase quantum mechanical calculations when fitting force field parameters) or database from which parameters are taken if no calculation is performed. As a rule of thumb, quantum mechanical methods should be described as -/ (e.g. PBE-D3/cc-pvtz).
@@ -853,7 +972,7 @@ save_semiempirical.type
_definition.id '_semiempirical.type'
_alias.definition_id '_semiempirical_type'
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
Type of semi-empirical method.
@@ -878,7 +997,7 @@ save_semiempirical.method
_definition.id '_semiempirical.method'
_alias.definition_id '_semiempirical_method'
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
Specifies the name of the Semi-Empirical method used.
@@ -902,7 +1021,7 @@ save_semiempirical.electronic_parameters
_definition.id '_semiempirical.electronic_parameters'
_alias.definition_id '_semiempirical_electronic_parameters'
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
The Slater-Koster tables or equivalent defining the atomic orbitals and pairwise element-element interactions.
@@ -924,7 +1043,7 @@ save_semiempirical.repulsive_potential
_definition.id '_semiempirical.repulsive_potential'
_alias.definition_id '_semiempirical_repulsive_potential'
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
When not included in the SK files, the repulsive potential term used.
@@ -942,7 +1061,7 @@ save_semiempirical.dispersion_correction
_definition.id '_semiempirical.dispersion_correction'
_alias.definition_id '_semiempirical_dispersion_correction'
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
Dispersion corrections for semi-empirical methods.
@@ -966,7 +1085,7 @@ save_semiempirical.hydrogen_bond_correction
_definition.id '_semiempirical.hydrogen_bond_correction'
_alias.definition_id '_semiempirical_hydrogen_bond_correction'
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
H-bond corrections for semi-empirical methods.
@@ -988,7 +1107,7 @@ save_semiempirical.halogen_bond_correction
_definition.id '_semiempirical.halogen_bond_correction'
_alias.definition_id '_semiempirical_halogen_bond_correction'
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
Correction term for halogen bonds interactions.
@@ -1007,7 +1126,7 @@ save_wavefunction.exchange_correlation_functional
_definition.id '_wavefunction.exchange_correlation_functional'
_alias.definition_id '_wavefunction_exchange_correlation_functional'
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
Specifies the name of functional used.
@@ -1031,7 +1150,7 @@ save_wavefunction.basis_set_type
_definition.id '_wavefunction.basis_set_type'
_alias.definition_id '_wavefunction_basis_set_type'
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
Defines the type of basis used.
@@ -1054,7 +1173,7 @@ save_ml_potential.method
_definition.id '_ml_potential.method'
_alias.definition_id '_ml_potential_method'
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
Specifies the name of the ML Potential used. In the case of ML parameterisation of classical forcefields, refer to the Forcefields dictionaries.
@@ -1077,7 +1196,7 @@ save_ml_potential.model
_definition.id '_ml_potential.model'
_alias.definition_id '_ml_potential_model'
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
The specific model used to rank structures.
@@ -1100,7 +1219,7 @@ save_ml_potential.precision
_definition.id '_ml_potential.precision'
_alias.definition_id '_ml_potential_precision'
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
Float precision in calculations.
@@ -1122,7 +1241,7 @@ save_ml_potential.training_set
_definition.id '_ml_potential.training_set'
_alias.definition_id '_ml_potential_training_set'
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
Dataset used for the training of the ML potential.
@@ -1140,7 +1259,7 @@ save_ml_potential.training_set_method
_definition.id '_ml_potential.training_set_method'
_alias.definition_id '_ml_potential_training_set_method'
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
Either a short description of the methods used to obtain ground values (`PBE`) or a datablock ID describing the method in detail.
@@ -1158,7 +1277,7 @@ save_ml_potential.number_of_parameters
_definition.id '_ml_potential.number_of_parameters'
_alias.definition_id '_ml_potential_number_of_parameters'
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
Number of model parameters.
@@ -1176,7 +1295,7 @@ save_free_energy.method
_definition.id '_free_energy.method'
_alias.definition_id '_free_energy_method'
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
Specifies the name of the approach used to calculate free energies.
@@ -1200,7 +1319,7 @@ save_free_energy.reference_temperature
_definition.id '_free_energy.reference_temperature'
_alias.definition_id '_free_energy_reference_temperature'
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
The temperature or list of temperatures at which free energies are calculated.
@@ -1222,7 +1341,7 @@ save_free_energy.reference_pressure
_definition.id '_free_energy.reference_pressure'
_alias.definition_id '_free_energy_reference_pressure'
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
The pressure or list of pressures at which free energies are calculated.
@@ -1244,7 +1363,7 @@ save_theoretical_structure.temperature
_definition.id '_theoretical_structure.temperature'
_alias.definition_id '_theoretical_structure_temperature'
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
The temperature at which the energy and other properties of the theoretical structure were calculated.
@@ -1265,7 +1384,7 @@ save_theoretical_structure.pressure
_definition.id '_theoretical_structure.pressure'
_alias.definition_id '_theoretical_structure_pressure'
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
The pressure at which the energy and other properties of the theoretical structure were calculated.
@@ -1281,11 +1400,51 @@ The pressure at which the energy and other properties of the theoretical structu
save_
+save_theoretical_structure.reference_temperature
+
+ _definition.id '_theoretical_structure.reference_temperature'
+ _alias.definition_id '_theoretical_structure_reference_temperature'
+ _definition.update 2026-08-21
+ _description.text
+;
+In the case of free-energy calculations, specify the reference temperature.
+;
+ _name.category_id 'theoretical_structure'
+ _name.object_id 'reference_temperature'
+ _type.purpose Number
+ _type.source Recorded
+ _type.container Single
+ _type.contents Real
+ _units.code 'kelvins'
+ _enumeration.range 0.:
+
+save_
+
+save_theoretical_structure.reference_pressure
+
+ _definition.id '_theoretical_structure.reference_pressure'
+ _alias.definition_id '_theoretical_structure_reference_pressure'
+ _definition.update 2026-08-21
+ _description.text
+;
+In the case of free-energy calculations, specify the reference pressure.
+;
+ _name.category_id 'theoretical_structure'
+ _name.object_id 'reference_pressure'
+ _type.purpose Number
+ _type.source Recorded
+ _type.container Single
+ _type.contents Real
+ _units.code 'pascals'
+ _enumeration.range 0.:
+
+save_
+
save_theoretical_structure.calculated_density
_definition.id '_theoretical_structure.calculated_density'
_alias.definition_id '_theoretical_structure_calculated_density'
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
The calculated density of the crystal.
@@ -1306,7 +1465,7 @@ save_theoretical_structure.total_energy
_definition.id '_theoretical_structure.total_energy'
_alias.definition_id '_theoretical_structure_total_energy'
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
The total energy of the theoretical structure, i.e. energy relative to all of the nuclei and electrons separated to an infinite distance.
@@ -1326,7 +1485,7 @@ save_theoretical_structure.absolute_lattice_energy
_definition.id '_theoretical_structure.absolute_lattice_energy'
_alias.definition_id '_theoretical_structure_absolute_lattice_energy'
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
The absolute lattice energy of the crystal, i.e. energy relative to all the molecules separated to an infinite distance.
@@ -1346,7 +1505,7 @@ save_theoretical_structure.absolute_free_energy
_definition.id '_theoretical_structure.absolute_free_energy'
_alias.definition_id '_theoretical_structure_absolute_free_energy'
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
The absolute free energy of the crystal.
@@ -1366,7 +1525,7 @@ save_theoretical_structure.free_energy_correction
_definition.id '_theoretical_structure.free_energy_correction'
_alias.definition_id '_theoretical_structure_free_energy_correction'
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
The correction applied to the lattice energy to obtain the free energy, accounting for vibrational and other thermal effects.
@@ -1386,7 +1545,7 @@ save_theoretical_structure.relative_lattice_energy
_definition.id '_theoretical_structure.relative_lattice_energy'
_alias.definition_id '_theoretical_structure_relative_lattice_energy'
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
The lattice energy of the theoretical structure relative to the lowest energy structure found in the CSP.
@@ -1407,7 +1566,7 @@ save_theoretical_structure.relative_free_energy
_definition.id '_theoretical_structure.relative_free_energy'
_alias.definition_id '_theoretical_structure_relative_free_energy'
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
The free energy of the theoretical structure relative to the lowest energy structure found in the CSP.
@@ -1428,7 +1587,7 @@ save_theoretical_structure.zero_point_energy_correction
_definition.id '_theoretical_structure.zero_point_energy_correction'
_alias.definition_id '_theoretical_structure_zero_point_energy_correction'
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
The ZPE correction included in the energy value.
@@ -1449,7 +1608,7 @@ save_theoretical_structure.dispersion_energy_correction
_definition.id '_theoretical_structure.dispersion_energy_correction'
_alias.definition_id '_theoretical_structure_dispersion_energy_correction'
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
The dispersion energy correction included in the energy value.
@@ -1465,22 +1624,62 @@ The dispersion energy correction included in the energy value.
save_
-save_theoretical_structure.relative_free_energy
+save_theoretical_structure.formation_energy
- _definition.id '_theoretical_structure.relative_free_energy'
- _alias.definition_id '_theoretical_structure_relative_free_energy'
- _definition.update 2026-06-04
+ _definition.id '_theoretical_structure.formation_energy'
+ _alias.definition_id '_theoretical_structure_formation_energy'
+ _definition.update 2026-08-21
_description.text
;
-The free energy of the theoretical structure relative to the lowest energy structure found in the CSP.
+In convex hull phase diagram, it indicates the energy of formation (or mixing energy).
;
_name.category_id 'theoretical_structure'
- _name.object_id 'relative_free_energy'
+ _name.object_id 'formation_energy'
_type.purpose Number
_type.source Recorded
_type.container Single
_type.contents Real
- _description_example.case 2.3
+ _description_example.case -60.6
+ _units.code 'kilojoules_per_mole'
+
+save_
+
+save_theoretical_structure.decomposition_energy
+
+ _definition.id '_theoretical_structure.decomposition_energy'
+ _alias.definition_id '_theoretical_structure_decomposition_energy'
+ _definition.update 2026-08-21
+ _description.text
+;
+In convex hull phase diagram, it indicates the decomposition energy.
+;
+ _name.category_id 'theoretical_structure'
+ _name.object_id 'decomposition_energy'
+ _type.purpose Number
+ _type.source Recorded
+ _type.container Single
+ _type.contents Real
+ _description_example.case -2.5
+ _units.code 'kilojoules_per_mole'
+
+save_
+
+save_theoretical_structure.energy_above_hull
+
+ _definition.id '_theoretical_structure.energy_above_hull'
+ _alias.definition_id '_theoretical_structure_energy_above_hull'
+ _definition.update 2026-08-21
+ _description.text
+;
+In convex hull phase diagram, it indicates the energy energy above the convex hull.
+;
+ _name.category_id 'theoretical_structure'
+ _name.object_id 'energy_above_hull'
+ _type.purpose Number
+ _type.source Recorded
+ _type.container Single
+ _type.contents Real
+ _description_example.case 6.0
_units.code 'kilojoules_per_mole'
_enumeration.range 0.:
@@ -1490,7 +1689,7 @@ save_theoretical_structure.energy_uncertainty
_definition.id '_theoretical_structure.energy_uncertainty'
_alias.definition_id '_theoretical_structure_energy_uncertainty'
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
An estimate of the uncertainty associated with the calculated energy of the theoretical structure.
@@ -1511,7 +1710,7 @@ save_theoretical_structure.score
_definition.id '_theoretical_structure.score'
_alias.definition_id '_theoretical_structure_score'
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
To allow for methods that may rank by criteria other than energies (e.g., based on stability or other desired properties).
@@ -1531,7 +1730,7 @@ save_theoretical_structure.rank
_definition.id '_theoretical_structure.rank'
_alias.definition_id '_theoretical_structure_rank'
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
The rank of the structure when ordered by chosen criteria where 1 is considered to be the most favorable or likely structure.
@@ -1552,7 +1751,7 @@ save_theoretical_structure.cluster_centre_id
_definition.id '_theoretical_structure.cluster_centre_id'
_alias.definition_id '_theoretical_structure_cluster_centre_id'
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
If the structure has been identified as duplicate in a group, the uniqueidentifier of the structure that is the cluster centre of that group.
@@ -1570,7 +1769,7 @@ save_theoretical_structure.cluster_centre_description
_definition.id '_theoretical_structure.cluster_centre_description'
_alias.definition_id '_theoretical_structure_cluster_centre_description'
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
If the structure has been identified as duplicate in a group, the label of the structure that is the cluster centre of that group.
@@ -1588,7 +1787,7 @@ save_theoretical_structure.experimental_match_id
_definition.id '_theoretical_structure.experimental_match_id'
_alias.definition_id '_theoretical_structure_experimental_match_id'
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
If the theoretical structure matches an experimental structure, specify the (possibly unique) identifier of the latter.
@@ -1606,7 +1805,7 @@ save_theoretical_structure.experimental_match_database
_definition.id '_theoretical_structure.experimental_match_database'
_alias.definition_id '_theoretical_structure_experimental_match_database'
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
If the theoretical structure matches an experimental structure, specify the database or location the latter.
@@ -1624,7 +1823,7 @@ save_theoretical_structure.experimental_match_description
_definition.id '_theoretical_structure.experimental_match_description'
_alias.definition_id '_theoretical_structure_experimental_match_description'
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
If the theoretical structure matches an experimental structure, this data field allows to include any additional information.
@@ -1638,205 +1837,947 @@ If the theoretical structure matches an experimental structure, this data field
save_
-save_theoretical_structure.reference_temperature
+save_theoretical_structure.stress_tensor
- _definition.id '_theoretical_structure.reference_temperature'
- _alias.definition_id '_theoretical_structure_reference_temperature'
- _definition.update 2026-06-04
+ _definition.id '_theoretical_structure.stress_tensor'
+ _alias.definition_id '_theoretical_structure_stress_tensor'
+ _definition.update 2026-08-21
_description.text
;
-In the case of free-energy calculations, specify the reference temperature.
+A 3x3 stress tensor.
;
_name.category_id 'theoretical_structure'
- _name.object_id 'reference_temperature'
+ _name.object_id 'stress_tensor'
_type.purpose Number
_type.source Recorded
- _type.container Single
+ _type.container Matrix
_type.contents Real
- _units.code 'kelvins'
+ _units.code 'pascals'
+ _type.dimension '[3,3]'
_enumeration.range 0.:
save_
-save_theoretical_structure.reference_pressure
+save_theoretical_structure_atom.force_x
- _definition.id '_theoretical_structure.reference_pressure'
- _alias.definition_id '_theoretical_structure_reference_pressure'
- _definition.update 2026-06-04
+ _definition.id '_theoretical_structure_atom.force_x'
+ _alias.definition_id '_theoretical_structure_atom_force_x'
+ _definition.update 2026-08-21
_description.text
;
-In the case of free-energy calculations, specify the reference pressure.
+Cartesian component of the forces acting on atoms along the x-axis.
;
- _name.category_id 'theoretical_structure'
- _name.object_id 'reference_pressure'
+ _name.category_id 'theoretical_structure_atom'
+ _name.object_id 'force_x'
_type.purpose Number
- _type.source Recorded
+ _type.source Assigned
_type.container Single
- _type.contents Real
- _units.code 'pascals'
- _enumeration.range 0.:
+ _type.contents Integer
+ _units.code 'kilojoules_per_mole_per_nanometre'
save_
-save_theoretical_structure.csp_input_system_description
+save_theoretical_structure_atom.force_y
- _definition.id '_theoretical_structure.csp_input_system_description'
- _alias.definition_id '_theoretical_structure_csp_input_system_description'
- _definition.update 2026-06-04
+ _definition.id '_theoretical_structure_atom.force_y'
+ _alias.definition_id '_theoretical_structure_atom_force_y'
+ _definition.update 2026-08-21
_description.text
;
-Human-readable description of the input system data block.
+Cartesian component of the forces acting on atoms along the y-axis.
;
- _name.category_id 'theoretical_structure'
- _name.object_id 'csp_input_system_description'
- _type.purpose Describe
+ _name.category_id 'theoretical_structure_atom'
+ _name.object_id 'force_y'
+ _type.purpose Number
_type.source Assigned
_type.container Single
- _type.contents Text
+ _type.contents Integer
+ _units.code 'kilojoules_per_mole_per_nanometre'
save_
-save_theoretical_structure.csp_input_system_id
+save_theoretical_structure_atom.force_z
- _definition.id '_theoretical_structure.csp_input_system_id'
- _alias.definition_id '_theoretical_structure_csp_input_system_id'
- _definition.update 2026-06-04
+ _definition.id '_theoretical_structure_atom.force_z'
+ _alias.definition_id '_theoretical_structure_atom_force_z'
+ _definition.update 2026-08-21
_description.text
;
-Identifier of the input system data block.
+Cartesian component of the forces acting on atoms along the z-axis.
;
- _name.category_id 'theoretical_structure'
- _name.object_id 'csp_input_system_id'
- _type.purpose Encode
+ _name.category_id 'theoretical_structure_atom'
+ _name.object_id 'force_z'
+ _type.purpose Number
_type.source Assigned
_type.container Single
- _type.contents Code
+ _type.contents Integer
+ _units.code 'kilojoules_per_mole_per_nanometre'
save_
-save_theoretical_structure.csp_workflow_description
+save_theoretical_structure_atom.hessian
- _definition.id '_theoretical_structure.csp_workflow_description'
- _alias.definition_id '_theoretical_structure_csp_workflow_description'
- _definition.update 2026-06-04
+ _definition.id '_theoretical_structure_atom.hessian'
+ _alias.definition_id '_theoretical_structure_atom_hessian'
+ _definition.update 2026-08-21
_description.text
;
-Human-readable description of the workflow data block.
+A 3x3 per-atom Hessian matrix.
;
- _name.category_id 'theoretical_structure'
- _name.object_id 'csp_workflow_description'
- _type.purpose Describe
+ _name.category_id 'theoretical_structure_atom'
+ _name.object_id 'hessian'
+ _type.purpose Number
_type.source Assigned
- _type.container Single
- _type.contents Text
+ _type.container Matrix
+ _type.contents Integer
+ _units.code 'kilojoules_per_mole_per_nanometre_squared'
+ _type.dimension '[3,3]'
save_
-save_theoretical_structure.csp_workflow_id
+save_theoretical_structure_atom.charge
- _definition.id '_theoretical_structure.csp_workflow_id'
- _alias.definition_id '_theoretical_structure_csp_workflow_id'
- _definition.update 2026-06-04
+ _definition.id '_theoretical_structure_atom.charge'
+ _alias.definition_id '_theoretical_structure_atom_charge'
+ _definition.update 2026-08-21
_description.text
;
-Identifier of the workflow data block.
+Per-atom partial charge.
;
- _name.category_id 'theoretical_structure'
- _name.object_id 'csp_workflow_id'
- _type.purpose Encode
+ _name.category_id 'theoretical_structure_atom'
+ _name.object_id 'charge'
+ _type.purpose Number
_type.source Assigned
_type.container Single
- _type.contents Code
+ _type.contents Integer
+ _units.code 'elementary_charge'
save_
-save_theoretical_structure.csp_generation_stage_description
+save_theoretical_structure_property.bandgap
- _definition.id '_theoretical_structure.csp_generation_stage_description'
- _alias.definition_id '_theoretical_structure_csp_generation_stage_description'
- _definition.update 2026-06-04
+ _definition.id '_theoretical_structure_property.bandgap'
+ _alias.definition_id '_theoretical_structure_property_bandgap'
+ _definition.update 2026-08-21
_description.text
;
-Human-readable description of the structure generation method data block.
+The energy difference between the valence band maximum and the conduction band minimum.
;
- _name.category_id 'theoretical_structure'
- _name.object_id 'csp_generation_stage_description'
- _type.purpose Describe
+ _name.category_id 'theoretical_structure_property'
+ _name.object_id 'bandgap'
+ _type.purpose Number
_type.source Assigned
_type.container Single
- _type.contents Text
+ _type.contents Integer
+ _units.code 'kilojoules_per_mole'
save_
-save_theoretical_structure.csp_generation_stage_id
+save_theoretical_structure_property.bandgap_is_direct
- _definition.id '_theoretical_structure.csp_generation_stage_id'
- _alias.definition_id '_theoretical_structure_csp_generation_stage_id'
- _definition.update 2026-06-04
+ _definition.id '_theoretical_structure_property.bandgap_is_direct'
+ _alias.definition_id '_theoretical_structure_property_bandgap_is_direct'
+ _definition.update 2026-08-21
_description.text
;
-Identifier of the structure generation method data block.
+Indicates whether the valence band maximum and conduction band minimum occur at the same k-point in reciprocal space.
;
- _name.category_id 'theoretical_structure'
- _name.object_id 'csp_generation_stage_id'
- _type.purpose Encode
+ _name.category_id 'theoretical_structure_property'
+ _name.object_id 'bandgap_is_direct'
+ _type.purpose State
_type.source Assigned
_type.container Single
- _type.contents Code
+ _type.contents Text
+ loop_
+ _enumeration_set.state
+ _enumeration_set.detail
+ 'True' '.'
+ 'False' '.'
save_
-save_theoretical_structure.csp_ranking_stage_description
+save_theoretical_structure_property.fermi_energy
- _definition.id '_theoretical_structure.csp_ranking_stage_description'
- _alias.definition_id '_theoretical_structure_csp_ranking_stage_description'
- _definition.update 2026-06-04
+ _definition.id '_theoretical_structure_property.fermi_energy'
+ _alias.definition_id '_theoretical_structure_property_fermi_energy'
+ _definition.update 2026-08-21
_description.text
;
-Human-readable description of the structure ranking method data block.
+The Fermi energy of the theoretical structure.
;
- _name.category_id 'theoretical_structure'
- _name.object_id 'csp_ranking_stage_description'
- _type.purpose Describe
+ _name.category_id 'theoretical_structure_property'
+ _name.object_id 'fermi_energy'
+ _type.purpose Number
_type.source Assigned
_type.container Single
- _type.contents Text
+ _type.contents Integer
+ _units.code 'kilojoules_per_mole'
save_
-save_theoretical_structure.csp_ranking_stage_id
+save_theoretical_structure_property.valence_band_maximum_energy
- _definition.id '_theoretical_structure.csp_ranking_stage_id'
- _alias.definition_id '_theoretical_structure_csp_ranking_stage_id'
- _definition.update 2026-06-04
+ _definition.id '_theoretical_structure_property.valence_band_maximum_energy'
+ _alias.definition_id '_theoretical_structure_property_valence_band_maximum_energy'
+ _definition.update 2026-08-21
_description.text
;
-Identifier of the structure ranking method data block.
+The energy of the highest occupied electronic state in the valence band.
;
- _name.category_id 'theoretical_structure'
- _name.object_id 'csp_ranking_stage_id'
- _type.purpose Encode
+ _name.category_id 'theoretical_structure_property'
+ _name.object_id 'valence_band_maximum_energy'
+ _type.purpose Number
_type.source Assigned
_type.container Single
- _type.contents Code
+ _type.contents Integer
+ _units.code 'kilojoules_per_mole'
save_
-save_theoretical_structure.csp_step_description
+save_theoretical_structure_property.conduction_band_minimum_energy
- _definition.id '_theoretical_structure.csp_step_description'
- _alias.definition_id '_theoretical_structure_csp_step_description'
- _definition.update 2026-06-04
+ _definition.id '_theoretical_structure_property.conduction_band_minimum_energy'
+ _alias.definition_id '_theoretical_structure_property_conduction_band_minimum_energy'
+ _definition.update 2026-08-21
_description.text
;
-Human-readable description of the intermediate step (e.g. a clustering algorithm) data block that was applied to this structure.
+The energy of the lowest unoccupied electronic state in the conduction band.
;
- _name.category_id 'theoretical_structure'
- _name.object_id 'csp_step_description'
- _type.purpose Describe
+ _name.category_id 'theoretical_structure_property'
+ _name.object_id 'conduction_band_minimum_energy'
+ _type.purpose Number
_type.source Assigned
_type.container Single
- _type.contents Text
+ _type.contents Integer
+ _units.code 'kilojoules_per_mole'
+
+save_
+
+save_theoretical_structure_property.electron_effective_mass
+
+ _definition.id '_theoretical_structure_property.electron_effective_mass'
+ _alias.definition_id '_theoretical_structure_property_electron_effective_mass'
+ _definition.update 2026-08-21
+ _description.text
+;
+The effective mass of electrons.
+;
+ _name.category_id 'theoretical_structure_property'
+ _name.object_id 'electron_effective_mass'
+ _type.purpose Number
+ _type.source Assigned
+ _type.container Single
+ _type.contents Integer
+ _units.code 'electron_effective_mass'
+
+save_
+
+save_theoretical_structure_property.hole_effective_mass
+
+ _definition.id '_theoretical_structure_property.hole_effective_mass'
+ _alias.definition_id '_theoretical_structure_property_hole_effective_mass'
+ _definition.update 2026-08-21
+ _description.text
+;
+The effective mass of holes.
+;
+ _name.category_id 'theoretical_structure_property'
+ _name.object_id 'hole_effective_mass'
+ _type.purpose Number
+ _type.source Assigned
+ _type.container Single
+ _type.contents Integer
+ _units.code 'electron_effective_mass'
+
+save_
+
+save_theoretical_structure_property.total_magnetic_moment
+
+ _definition.id '_theoretical_structure_property.total_magnetic_moment'
+ _alias.definition_id '_theoretical_structure_property_total_magnetic_moment'
+ _definition.update 2026-08-21
+ _description.text
+;
+The total magnetic moment of the structure.
+;
+ _name.category_id 'theoretical_structure_property'
+ _name.object_id 'total_magnetic_moment'
+ _type.purpose Number
+ _type.source Assigned
+ _type.container Single
+ _type.contents Integer
+ _units.code 'Bohr_magnetons'
+
+save_
+
+save_theoretical_structure_property.magnetic_ordering
+
+ _definition.id '_theoretical_structure_property.magnetic_ordering'
+ _alias.definition_id '_theoretical_structure_property_magnetic_ordering'
+ _definition.update 2026-08-21
+ _description.text
+;
+The magnetic ordering state of the structure: ferromagnetic, antiferromagnetic, ferrimagnetic, non-magnetic, etc.
+;
+ _name.category_id 'theoretical_structure_property'
+ _name.object_id 'magnetic_ordering'
+ _type.purpose Describe
+ _type.source Assigned
+ _type.container Single
+ _type.contents Text
+
+save_
+
+save_theoretical_structure_property.magnetic_anisotropy_energy
+
+ _definition.id '_theoretical_structure_property.magnetic_anisotropy_energy'
+ _alias.definition_id '_theoretical_structure_property_magnetic_anisotropy_energy'
+ _definition.update 2026-08-21
+ _description.text
+;
+The energy difference associated with aligning the magnetisation along different crystallographic directions.
+;
+ _name.category_id 'theoretical_structure_property'
+ _name.object_id 'magnetic_anisotropy_energy'
+ _type.purpose Number
+ _type.source Assigned
+ _type.container Single
+ _type.contents Integer
+ _units.code 'kilojoules_per_mole'
+
+save_
+
+save_theoretical_structure_property.elastic_tensor
+
+ _definition.id '_theoretical_structure_property.elastic_tensor'
+ _alias.definition_id '_theoretical_structure_property_elastic_tensor'
+ _definition.update 2026-08-21
+ _description.text
+;
+The 6x6 matrix of the independent components of the stiffness tensor.
+;
+ _name.category_id 'theoretical_structure_property'
+ _name.object_id 'elastic_tensor'
+ _type.purpose Number
+ _type.source Assigned
+ _type.container Matrix
+ _type.contents Integer
+ _units.code 'pascals'
+ _type.dimension '[6,6]'
+
+save_
+
+save_theoretical_structure_property.bulk_modulus
+
+ _definition.id '_theoretical_structure_property.bulk_modulus'
+ _alias.definition_id '_theoretical_structure_property_bulk_modulus'
+ _definition.update 2026-08-21
+ _description.text
+;
+A measure of the resistance of the structure to uniform compression.
+;
+ _name.category_id 'theoretical_structure_property'
+ _name.object_id 'bulk_modulus'
+ _type.purpose Number
+ _type.source Assigned
+ _type.container Single
+ _type.contents Integer
+ _units.code 'pascals'
+
+save_
+
+save_theoretical_structure_property.shear_modulus
+
+ _definition.id '_theoretical_structure_property.shear_modulus'
+ _alias.definition_id '_theoretical_structure_property_shear_modulus'
+ _definition.update 2026-08-21
+ _description.text
+;
+A measure of the resistance of the structure to shear deformation.
+;
+ _name.category_id 'theoretical_structure_property'
+ _name.object_id 'shear_modulus'
+ _type.purpose Number
+ _type.source Assigned
+ _type.container Single
+ _type.contents Integer
+ _units.code 'pascals'
+
+save_
+
+save_theoretical_structure_property.young_modulus
+
+ _definition.id '_theoretical_structure_property.young_modulus'
+ _alias.definition_id '_theoretical_structure_property_young_modulus'
+ _definition.update 2026-08-21
+ _description.text
+;
+The ratio of uniaxial stress to uniaxial strain describing the stiffness of the material.
+;
+ _name.category_id 'theoretical_structure_property'
+ _name.object_id 'young_modulus'
+ _type.purpose Number
+ _type.source Assigned
+ _type.container Single
+ _type.contents Integer
+ _units.code 'pascals'
+
+save_
+
+save_theoretical_structure_property.poisson_ratio
+
+ _definition.id '_theoretical_structure_property.poisson_ratio'
+ _alias.definition_id '_theoretical_structure_property_poisson_ratio'
+ _definition.update 2026-08-21
+ _description.text
+;
+The ratio of transverse strain to axial strain under uniaxial loading.
+;
+ _name.category_id 'theoretical_structure_property'
+ _name.object_id 'poisson_ratio'
+ _type.purpose Number
+ _type.source Assigned
+ _type.container Single
+ _type.contents Integer
+ _units.code 'none'
+
+save_
+
+save_theoretical_structure_property.constant_volume_heat_capacity
+
+ _definition.id '_theoretical_structure_property.constant_volume_heat_capacity'
+ _alias.definition_id '_theoretical_structure_property_constant_volume_heat_capacity'
+ _definition.update 2026-08-21
+ _description.text
+;
+The heat capacity arising from lattice vibrations under conditions of constant volume.
+;
+ _name.category_id 'theoretical_structure_property'
+ _name.object_id 'constant_volume_heat_capacity'
+ _type.purpose Number
+ _type.source Assigned
+ _type.container Single
+ _type.contents Integer
+ _units.code 'joules_per_mole_per_kelvin'
+
+save_
+
+save_theoretical_structure_property.constant_pressure_heat_capacity
+
+ _definition.id '_theoretical_structure_property.constant_pressure_heat_capacity'
+ _alias.definition_id '_theoretical_structure_property_constant_pressure_heat_capacity'
+ _definition.update 2026-08-21
+ _description.text
+;
+The heat capacity arising from lattice vibrations under conditions of constant pressure.
+;
+ _name.category_id 'theoretical_structure_property'
+ _name.object_id 'constant_pressure_heat_capacity'
+ _type.purpose Number
+ _type.source Assigned
+ _type.container Single
+ _type.contents Integer
+ _units.code 'joules_per_mole_per_kelvin'
+
+save_
+
+save_theoretical_structure_property.thermal_expansion_tensor
+
+ _definition.id '_theoretical_structure_property.thermal_expansion_tensor'
+ _alias.definition_id '_theoretical_structure_property_thermal_expansion_tensor'
+ _definition.update 2026-08-21
+ _description.text
+;
+The 3x3 matrix with thermal expansion coefficients.
+;
+ _name.category_id 'theoretical_structure_property'
+ _name.object_id 'thermal_expansion_tensor'
+ _type.purpose Number
+ _type.source Assigned
+ _type.container Matrix
+ _type.contents Integer
+ _units.code 'reciprocal_kelvins'
+ _type.dimension '[3,3]'
+
+save_
+
+save_theoretical_structure_property.electrical_conductivity_tensor
+
+ _definition.id '_theoretical_structure_property.electrical_conductivity_tensor'
+ _alias.definition_id '_theoretical_structure_property_electrical_conductivity_tensor'
+ _definition.update 2026-08-21
+ _description.text
+;
+The 3x3 matrix with electrical conductivity coefficients.
+;
+ _name.category_id 'theoretical_structure_property'
+ _name.object_id 'electrical_conductivity_tensor'
+ _type.purpose Number
+ _type.source Assigned
+ _type.container Matrix
+ _type.contents Integer
+ _units.code 'siemens_per_metre'
+ _type.dimension '[3,3]'
+
+save_
+
+save_theoretical_structure_property.seebeck_coefficient_tensor
+
+ _definition.id '_theoretical_structure_property.seebeck_coefficient_tensor'
+ _alias.definition_id '_theoretical_structure_property_seebeck_coefficient_tensor'
+ _definition.update 2026-08-21
+ _description.text
+;
+The 3x3 matrix with Seebeck coefficients.
+;
+ _name.category_id 'theoretical_structure_property'
+ _name.object_id 'seebeck_coefficient_tensor'
+ _type.purpose Number
+ _type.source Assigned
+ _type.container Matrix
+ _type.contents Integer
+ _units.code 'volts_per_kelvin'
+ _type.dimension '[3,3]'
+
+save_
+
+save_theoretical_structure_property.electronic_thermal_conductivity_tensor
+
+ _definition.id '_theoretical_structure_property.electronic_thermal_conductivity_tensor'
+ _alias.definition_id '_theoretical_structure_property_electronic_thermal_conductivity_tensor'
+ _definition.update 2026-08-21
+ _description.text
+;
+The 3x3 matrix with electronic thermal conductivity coefficients.
+;
+ _name.category_id 'theoretical_structure_property'
+ _name.object_id 'electronic_thermal_conductivity_tensor'
+ _type.purpose Number
+ _type.source Assigned
+ _type.container Matrix
+ _type.contents Integer
+ _units.code 'watts_per_metre_per_kelvin'
+ _type.dimension '[3,3]'
+
+save_
+
+save_theoretical_structure_property.lattice_thermal_conductivity_tensor
+
+ _definition.id '_theoretical_structure_property.lattice_thermal_conductivity_tensor'
+ _alias.definition_id '_theoretical_structure_property_lattice_thermal_conductivity_tensor'
+ _definition.update 2026-08-21
+ _description.text
+;
+The 3x3 matrix with lattice thermal conductivity coefficients.
+;
+ _name.category_id 'theoretical_structure_property'
+ _name.object_id 'lattice_thermal_conductivity_tensor'
+ _type.purpose Number
+ _type.source Assigned
+ _type.container Matrix
+ _type.contents Integer
+ _units.code 'watts_per_metre_per_kelvin'
+ _type.dimension '[3,3]'
+
+save_
+
+save_theoretical_structure_band.kpoint_id
+
+ _definition.id '_theoretical_structure_band.kpoint_id'
+ _alias.definition_id '_theoretical_structure_band_kpoint_id'
+ _definition.update 2026-08-21
+ _description.text
+;
+To be used in a loop, optional label ("gamma", X, L, K, etc.) of the kpoint.
+;
+ _name.category_id 'theoretical_structure_band'
+ _name.object_id 'kpoint_id'
+ _type.purpose Encode
+ _type.source Assigned
+ _type.container Single
+ _type.contents Code
+
+save_
+
+save_theoretical_structure_band.kpoint_coord
+
+ _definition.id '_theoretical_structure_band.kpoint_coord'
+ _alias.definition_id '_theoretical_structure_band_kpoint_coord'
+ _definition.update 2026-08-21
+ _description.text
+;
+To be used in a loop, fractional reciprocal-space coordinates of the kpoint.
+;
+ _name.category_id 'theoretical_structure_band'
+ _name.object_id 'kpoint_coord'
+ _type.purpose Number
+ _type.source Assigned
+ _type.container Array
+ _type.contents Integer
+ _units.code 'none'
+ _type.dimension '[]'
+
+save_
+
+save_theoretical_structure_band.spin_component
+
+ _definition.id '_theoretical_structure_band.spin_component'
+ _alias.definition_id '_theoretical_structure_band_spin_component'
+ _definition.update 2026-08-21
+ _description.text
+;
+To be used in a loop, the spin component ("up" or "down").
+;
+ _name.category_id 'theoretical_structure_band'
+ _name.object_id 'spin_component'
+ _type.purpose State
+ _type.source Assigned
+ _type.container Single
+ _type.contents Text
+ loop_
+ _enumeration_set.state
+ _enumeration_set.detail
+ 'up' 'The spin up component'
+ 'down' 'The spin down component'
+
+save_
+
+save_theoretical_structure_band.eigenvalues
+
+ _definition.id '_theoretical_structure_band.eigenvalues'
+ _alias.definition_id '_theoretical_structure_band_eigenvalues'
+ _definition.update 2026-08-21
+ _description.text
+;
+To be used in a loop, Band energies at the specified kpoint.
+;
+ _name.category_id 'theoretical_structure_band'
+ _name.object_id 'eigenvalues'
+ _type.purpose Number
+ _type.source Assigned
+ _type.container Array
+ _type.contents Integer
+ _units.code 'kilojoules_per_mole'
+ _type.dimension '[]'
+
+save_
+
+save_theoretical_structure_dos.energy
+
+ _definition.id '_theoretical_structure_dos.energy'
+ _alias.definition_id '_theoretical_structure_dos_energy'
+ _definition.update 2026-08-21
+ _description.text
+;
+To be used in a loop, the energy value for a DOS analysis
+;
+ _name.category_id 'theoretical_structure_dos'
+ _name.object_id 'energy'
+ _type.purpose Number
+ _type.source Assigned
+ _type.container Single
+ _type.contents Integer
+ _units.code 'kilojoules_per_mole'
+
+save_
+
+save_theoretical_structure_dos.density
+
+ _definition.id '_theoretical_structure_dos.density'
+ _alias.definition_id '_theoretical_structure_dos_density'
+ _definition.update 2026-08-21
+ _description.text
+;
+To be used in a loop, the density of states at the specified energy.
+;
+ _name.category_id 'theoretical_structure_dos'
+ _name.object_id 'density'
+ _type.purpose Number
+ _type.source Assigned
+ _type.container Single
+ _type.contents Integer
+ _units.code 'none'
+
+save_
+
+save_theoretical_structure_dos.spin_component
+
+ _definition.id '_theoretical_structure_dos.spin_component'
+ _alias.definition_id '_theoretical_structure_dos_spin_component'
+ _definition.update 2026-08-21
+ _description.text
+;
+To be used in a loop, the spin component ("up" or "down").
+;
+ _name.category_id 'theoretical_structure_dos'
+ _name.object_id 'spin_component'
+ _type.purpose State
+ _type.source Assigned
+ _type.container Single
+ _type.contents Text
+ loop_
+ _enumeration_set.state
+ _enumeration_set.detail
+ 'up' 'The spin up component'
+ 'down' 'The spin down component'
+
+save_
+
+save_theoretical_structure_phonon.qpoint_id
+
+ _definition.id '_theoretical_structure_phonon.qpoint_id'
+ _alias.definition_id '_theoretical_structure_phonon_qpoint_id'
+ _definition.update 2026-08-21
+ _description.text
+;
+To be used in a loop, optional label ("gamma", X, L, K, etc.) of the qpoint.
+;
+ _name.category_id 'theoretical_structure_phonon'
+ _name.object_id 'qpoint_id'
+ _type.purpose Encode
+ _type.source Assigned
+ _type.container Single
+ _type.contents Code
+
+save_
+
+save_theoretical_structure_phonon.qpoint_coord
+
+ _definition.id '_theoretical_structure_phonon.qpoint_coord'
+ _alias.definition_id '_theoretical_structure_phonon_qpoint_coord'
+ _definition.update 2026-08-21
+ _description.text
+;
+To be used in a loop, fractional reciprocal-space coordinates of the qpoint.
+;
+ _name.category_id 'theoretical_structure_phonon'
+ _name.object_id 'qpoint_coord'
+ _type.purpose Number
+ _type.source Assigned
+ _type.container Array
+ _type.contents Integer
+ _units.code 'none'
+ _type.dimension '[]'
+
+save_
+
+save_theoretical_structure_phonon.frequencies
+
+ _definition.id '_theoretical_structure_phonon.frequencies'
+ _alias.definition_id '_theoretical_structure_phonon_frequencies'
+ _definition.update 2026-08-21
+ _description.text
+;
+To be used in a loop, phonon frequencies of all branches at the specified q-point.
+;
+ _name.category_id 'theoretical_structure_phonon'
+ _name.object_id 'frequencies'
+ _type.purpose Number
+ _type.source Assigned
+ _type.container Array
+ _type.contents Integer
+ _units.code 'reciprocal_centimetres'
+ _type.dimension '[]'
+
+save_
+
+save_theoretical_structure_phonon_dos.frequency
+
+ _definition.id '_theoretical_structure_phonon_dos.frequency'
+ _alias.definition_id '_theoretical_structure_phonon_dos_frequency'
+ _definition.update 2026-08-21
+ _description.text
+;
+To be used in a loop, the frequency value for a phonon DOS analysis.
+;
+ _name.category_id 'theoretical_structure_phonon_dos'
+ _name.object_id 'frequency'
+ _type.purpose Number
+ _type.source Assigned
+ _type.container Single
+ _type.contents Integer
+ _units.code 'reciprocal_centimetres'
+
+save_
+
+save_theoretical_structure_phonon_dos.density
+
+ _definition.id '_theoretical_structure_phonon_dos.density'
+ _alias.definition_id '_theoretical_structure_phonon_dos_density'
+ _definition.update 2026-08-21
+ _description.text
+;
+To be used in a loop, the density of states at the specified frequency.
+;
+ _name.category_id 'theoretical_structure_phonon_dos'
+ _name.object_id 'density'
+ _type.purpose Number
+ _type.source Assigned
+ _type.container Single
+ _type.contents Integer
+ _units.code 'none'
+
+save_
+
+save_theoretical_structure.csp_input_system_description
+
+ _definition.id '_theoretical_structure.csp_input_system_description'
+ _alias.definition_id '_theoretical_structure_csp_input_system_description'
+ _definition.update 2026-08-21
+ _description.text
+;
+Human-readable description of the input system data block.
+;
+ _name.category_id 'theoretical_structure'
+ _name.object_id 'csp_input_system_description'
+ _type.purpose Describe
+ _type.source Assigned
+ _type.container Single
+ _type.contents Text
+
+save_
+
+save_theoretical_structure.csp_input_system_id
+
+ _definition.id '_theoretical_structure.csp_input_system_id'
+ _alias.definition_id '_theoretical_structure_csp_input_system_id'
+ _definition.update 2026-08-21
+ _description.text
+;
+Identifier of the input system data block.
+;
+ _name.category_id 'theoretical_structure'
+ _name.object_id 'csp_input_system_id'
+ _type.purpose Encode
+ _type.source Assigned
+ _type.container Single
+ _type.contents Code
+
+save_
+
+save_theoretical_structure.csp_workflow_description
+
+ _definition.id '_theoretical_structure.csp_workflow_description'
+ _alias.definition_id '_theoretical_structure_csp_workflow_description'
+ _definition.update 2026-08-21
+ _description.text
+;
+Human-readable description of the workflow data block.
+;
+ _name.category_id 'theoretical_structure'
+ _name.object_id 'csp_workflow_description'
+ _type.purpose Describe
+ _type.source Assigned
+ _type.container Single
+ _type.contents Text
+
+save_
+
+save_theoretical_structure.csp_workflow_id
+
+ _definition.id '_theoretical_structure.csp_workflow_id'
+ _alias.definition_id '_theoretical_structure_csp_workflow_id'
+ _definition.update 2026-08-21
+ _description.text
+;
+Identifier of the workflow data block.
+;
+ _name.category_id 'theoretical_structure'
+ _name.object_id 'csp_workflow_id'
+ _type.purpose Encode
+ _type.source Assigned
+ _type.container Single
+ _type.contents Code
+
+save_
+
+save_theoretical_structure.csp_generation_stage_description
+
+ _definition.id '_theoretical_structure.csp_generation_stage_description'
+ _alias.definition_id '_theoretical_structure_csp_generation_stage_description'
+ _definition.update 2026-08-21
+ _description.text
+;
+Human-readable description of the structure generation method data block.
+;
+ _name.category_id 'theoretical_structure'
+ _name.object_id 'csp_generation_stage_description'
+ _type.purpose Describe
+ _type.source Assigned
+ _type.container Single
+ _type.contents Text
+
+save_
+
+save_theoretical_structure.csp_generation_stage_id
+
+ _definition.id '_theoretical_structure.csp_generation_stage_id'
+ _alias.definition_id '_theoretical_structure_csp_generation_stage_id'
+ _definition.update 2026-08-21
+ _description.text
+;
+Identifier of the structure generation method data block.
+;
+ _name.category_id 'theoretical_structure'
+ _name.object_id 'csp_generation_stage_id'
+ _type.purpose Encode
+ _type.source Assigned
+ _type.container Single
+ _type.contents Code
+
+save_
+
+save_theoretical_structure.csp_ranking_stage_description
+
+ _definition.id '_theoretical_structure.csp_ranking_stage_description'
+ _alias.definition_id '_theoretical_structure_csp_ranking_stage_description'
+ _definition.update 2026-08-21
+ _description.text
+;
+Human-readable description of the structure ranking method data block.
+;
+ _name.category_id 'theoretical_structure'
+ _name.object_id 'csp_ranking_stage_description'
+ _type.purpose Describe
+ _type.source Assigned
+ _type.container Single
+ _type.contents Text
+
+save_
+
+save_theoretical_structure.csp_ranking_stage_id
+
+ _definition.id '_theoretical_structure.csp_ranking_stage_id'
+ _alias.definition_id '_theoretical_structure_csp_ranking_stage_id'
+ _definition.update 2026-08-21
+ _description.text
+;
+Identifier of the structure ranking method data block.
+;
+ _name.category_id 'theoretical_structure'
+ _name.object_id 'csp_ranking_stage_id'
+ _type.purpose Encode
+ _type.source Assigned
+ _type.container Single
+ _type.contents Code
+
+save_
+
+save_theoretical_structure.csp_step_description
+
+ _definition.id '_theoretical_structure.csp_step_description'
+ _alias.definition_id '_theoretical_structure_csp_step_description'
+ _definition.update 2026-08-21
+ _description.text
+;
+Human-readable description of the intermediate step (e.g. a clustering algorithm) data block that was applied to this structure.
+;
+ _name.category_id 'theoretical_structure'
+ _name.object_id 'csp_step_description'
+ _type.purpose Describe
+ _type.source Assigned
+ _type.container Single
+ _type.contents Text
save_
@@ -1844,7 +2785,7 @@ save_theoretical_structure.csp_step_id
_definition.id '_theoretical_structure.csp_step_id'
_alias.definition_id '_theoretical_structure_csp_step_id'
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
Identifier of the intermediate step data block that was applied to this structure.
@@ -1862,7 +2803,7 @@ save_theoretical_structure.csp_previous_stage_structure_description
_definition.id '_theoretical_structure.csp_previous_stage_structure_description'
_alias.definition_id '_theoretical_structure_csp_previous_stage_structure_description'
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
Human-readable description of the data block of the structure from previous stage. This is the structure used as input for the current stage.
@@ -1880,7 +2821,7 @@ save_theoretical_structure.csp_previous_stage_structure_id
_definition.id '_theoretical_structure.csp_previous_stage_structure_id'
_alias.definition_id '_theoretical_structure_csp_previous_stage_structure_id'
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
Identifier of the data block of the structure from previous stage.
@@ -1898,7 +2839,7 @@ save_theoretical_structure.csp_initial_spacegroup_number
_definition.id '_theoretical_structure.csp_initial_spacegroup_number'
_alias.definition_id '_theoretical_structure_csp_initial_spacegroup_number'
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
The spacegroup of the structure at the initial CSP stage, before any geometry optimisation.
@@ -1917,7 +2858,7 @@ save_dft.monomer_correction_functional
_definition.id '_dft.monomer_correction_functional'
_alias.definition_id '_dft_monomer_correction_functional'
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
Functional used for the correction to the intramolecular conformational energy.
@@ -1936,7 +2877,7 @@ save_dft.monomer_correction_basis_set
_definition.id '_dft.monomer_correction_basis_set'
_alias.definition_id '_dft_monomer_correction_basis_set'
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
Basis set used for the correction to the intramolecular conformational energy.
@@ -1955,7 +2896,7 @@ save_dft.monomer_correction_dispersion
_definition.id '_dft.monomer_correction_dispersion'
_alias.definition_id '_dft_monomer_correction_dispersion'
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
Dispersion correction used for the correction to the intramolecular conformational energy.
@@ -1974,7 +2915,7 @@ save_dft.zero_point_energy
_definition.id '_dft.zero_point_energy'
_alias.definition_id '_dft_zero_point_energy'
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
It defines if the total energy includes the zero point energy (ZPE) correction.
@@ -1997,7 +2938,7 @@ save_forcefield.version
_definition.id '_forcefield.version'
_alias.definition_id '_forcefield_version'
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
Version of the force field
@@ -2015,7 +2956,7 @@ save_forcefield.bond_type
_definition.id '_forcefield.bond_type'
_alias.definition_id '_forcefield_bond_type'
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
Functional form of the bond stretching potential
@@ -2039,7 +2980,7 @@ save_forcefield.angle_type
_definition.id '_forcefield.angle_type'
_alias.definition_id '_forcefield_angle_type'
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
Functional form of the angle bending potential
@@ -2064,7 +3005,7 @@ save_forcefield.improper_type
_definition.id '_forcefield.improper_type'
_alias.definition_id '_forcefield_improper_type'
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
Functional form of the improper dihedral potential
@@ -2083,7 +3024,7 @@ save_forcefield.dihedral_type
_definition.id '_forcefield.dihedral_type'
_alias.definition_id '_forcefield_dihedral_type'
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
Functional form of the dihedral torsional potential
@@ -2107,7 +3048,7 @@ save_forcefield.cross_terms
_definition.id '_forcefield.cross_terms'
_alias.definition_id '_forcefield_cross_terms'
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
Specifies the inclusion and functional form of cross terms (e.g., bond-angle, Urey-Bradley)
@@ -2118,6 +3059,7 @@ Specifies the inclusion and functional form of cross terms (e.g., bond-angle, Ur
_type.source Assigned
_type.container List
_type.contents Text
+ _type.dimension '[]'
save_
@@ -2125,7 +3067,7 @@ save_forcefield.1_4_pairs
_definition.id '_forcefield.1_4_pairs'
_alias.definition_id '_forcefield_1_4_pairs'
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
Indicates whether 1-4 interactions (Lennard-Jones and electrostatic) are scaled
@@ -2149,7 +3091,7 @@ save_forcefield.fudgeLJ
_definition.id '_forcefield.fudgeLJ'
_alias.definition_id '_forcefield_fudgeLJ'
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
Scaling factor applied to 1-4 Lennard-Jones interactions
@@ -2170,7 +3112,7 @@ save_forcefield.fudgeQQ
_definition.id '_forcefield.fudgeQQ'
_alias.definition_id '_forcefield_fudgeQQ'
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
Scaling factor applied to 1-4 electrostatic interactions
@@ -2191,7 +3133,7 @@ save_forcefield.charges_generation
_definition.id '_forcefield.charges_generation'
_alias.definition_id '_forcefield_charges_generation'
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
Description of the method used to generate atomic partial charges
@@ -2213,7 +3155,7 @@ save_forcefield.multipoles_generation
_definition.id '_forcefield.multipoles_generation'
_alias.definition_id '_forcefield_multipoles_generation'
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
Description of the method used to generate atomic multipoles
@@ -2232,7 +3174,7 @@ save_forcefield.multipole_max_rank
_definition.id '_forcefield.multipole_max_rank'
_alias.definition_id '_forcefield_multipole_max_rank'
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
The rank of the multipoles
@@ -2251,7 +3193,7 @@ save_forcefield.long_range_electrostatic
_definition.id '_forcefield.long_range_electrostatic'
_alias.definition_id '_forcefield_long_range_electrostatic'
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
Method used to treat long-range electrostatic interactions
@@ -2273,7 +3215,7 @@ save_forcefield.polarisation
_definition.id '_forcefield.polarisation'
_alias.definition_id '_forcefield_polarisation'
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
Method used to model electronic polarisation
@@ -2295,7 +3237,7 @@ save_forcefield.hb_correction
_definition.id '_forcefield.hb_correction'
_alias.definition_id '_forcefield_hb_correction'
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
Hydrogen bond correction term.
@@ -2313,7 +3255,7 @@ save_forcefield.lone_pair_correction
_definition.id '_forcefield.lone_pair_correction'
_alias.definition_id '_forcefield_lone_pair_correction'
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
Lone pair correction term.
@@ -2331,7 +3273,7 @@ save_forcefield.long_range_vdw
_definition.id '_forcefield.long_range_vdw'
_alias.definition_id '_forcefield_long_range_vdw'
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
Method used to treat long-range van der Waals interactions
@@ -2355,7 +3297,7 @@ save_forcefield.combination_rule
_definition.id '_forcefield.combination_rule'
_alias.definition_id '_forcefield_combination_rule'
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
Rule used to calculate Lennard-Jones cross-interaction parameters
@@ -2373,3 +3315,16 @@ Rule used to calculate Lennard-Jones cross-interaction parameters
"Lorentz Berthelot"
save_
+
+ loop_
+ _dictionary_audit.version
+ _dictionary_audit.date
+ _dictionary_audit.revision
+ 0.1.0-dev 2026-04-24
+;
+ In development dictionary for CSP and computational chemistry related data fields.
+;
+ 0.1.1-dev 2026-08-21
+;
+ New data fields for theoretical structure properties and minor fixes.
+;
diff --git a/cif_csp.dic b/cif_csp.dic
index a9cd46a..9299650 100644
--- a/cif_csp.dic
+++ b/cif_csp.dic
@@ -1,4 +1,5 @@
#\#CIF_2.0
+# SPDX-License-Identifier: CC-BY-SA-4.0
################################################################################
# #
# CIF CSP dictionary #
@@ -9,10 +10,11 @@ data_CIF_CSP
_dictionary.title CIF_CSP
_dictionary.class Instance
- _dictionary.version 0.1.0
- _dictionary.date 2026-06-04
+ _dictionary.version 0.1.1-dev
+ _dictionary.date 2026-08-21
_dictionary.uri https://github.com/COMCIFS/Structure_Prediction_Dictionary
_dictionary.ddl_conformance 4.1.0 # https://www.iucr.org/__data/iucr/cifdic_html/3/DDL_DIC/index.html
+ _dictionary.licensing_SPDX CC-BY-SA-4.0
_dictionary.namespace CifCore
_description.text
;
@@ -38,7 +40,7 @@ save_CIF_CSP_HEAD
_definition.id CIF_CSP_HEAD
_definition.scope Category
_definition.class Head
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
This is the head category for the CSP dictionary.
@@ -52,7 +54,7 @@ save_CSP
_definition.id CSP
_definition.scope Category
_definition.class Set
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
The CSP category covers data on CSP input definition, structure generation methods and data blocks organisation
@@ -64,18 +66,18 @@ save_CSP
save_
-save_CSP_DATABLOCK
+save_CSP_DATA_BLOCK
- _definition.id CSP_DATABLOCK
+ _definition.id CSP_DATA_BLOCK
_definition.scope Category
_definition.class Set
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
It defines the datablock function, identifier and possible links to other files.
;
_name.category_id CSP
- _name.object_id CSP_DATABLOCK
+ _name.object_id CSP_DATA_BLOCK
save_
@@ -84,7 +86,7 @@ save_CSP_INPUT
_definition.id CSP_INPUT
_definition.scope Category
_definition.class Set
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
It describes input properties in an "Input" datablock.
@@ -99,7 +101,7 @@ save_CSP_INPUT_MOLECULAR_ENTITY
_definition.id CSP_INPUT_MOLECULAR_ENTITY
_definition.scope Category
_definition.class Loop
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
It describes molecular entities in an "Input" datablock.
@@ -118,7 +120,7 @@ save_CSP_INPUT_ATOM
_definition.id CSP_INPUT_ATOM
_definition.scope Category
_definition.class Loop
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
It describes atomic labels and to which molecular entity the atom belongs in an "Input" datablock.
@@ -138,7 +140,7 @@ save_CSP_STRUCTURE_GENERATION
_definition.id CSP_STRUCTURE_GENERATION
_definition.scope Category
_definition.class Loop
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
It specifies and describes the structure generation stage in a "Workflow" datablock.
@@ -160,7 +162,7 @@ save_CSP_STRUCTURE_GENERATION_STOPPING_CRITERIA
_definition.id CSP_STRUCTURE_GENERATION_STOPPING_CRITERIA
_definition.scope Category
_definition.class Loop
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
It includes data fields that describes conditions to end a CSP search.
@@ -182,7 +184,7 @@ save_CSP_STRUCTURE_GENERATION_SEARCH_SPACE
_definition.id CSP_STRUCTURE_GENERATION_SEARCH_SPACE
_definition.scope Category
_definition.class Loop
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
It includes data fields that describes search space settings and limitations.
@@ -191,9 +193,9 @@ It includes data fields that describes search space settings and limitations.
_name.object_id CSP_STRUCTURE_GENERATION_SEARCH_SPACE
loop_
_category_key.name
- 'csp_structure_generation_search_space.space_group_number_list'
- 'csp_structure_generation_search_space.space_group_list'
- 'csp_structure_generation_search_space.z_prime'
+ '_csp_structure_generation_search_space.space_group_number_list'
+ '_csp_structure_generation_search_space.space_group_list'
+ '_csp_structure_generation_search_space.z_prime'
save_
@@ -202,7 +204,7 @@ save_CSP_EVOLUTIONARY_ALGORITHMS
_definition.id CSP_EVOLUTIONARY_ALGORITHMS
_definition.scope Category
_definition.class Set
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
It covers data fields for CSP Structure Generation methods that use Evolutionary Algorithms.
@@ -217,7 +219,7 @@ save_CSP_PARTICLE_SWARM_OPTIMISATION
_definition.id CSP_PARTICLE_SWARM_OPTIMISATION
_definition.scope Category
_definition.class Set
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
It covers data fields for CSP Structure Generation methods that use Particle Swarm Optimisation.
@@ -232,7 +234,7 @@ save_CSP_SIMULATED_ANNEALING
_definition.id CSP_SIMULATED_ANNEALING
_definition.scope Category
_definition.class Set
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
It covers data fields for CSP Structure Generation methods that use Simulated Annealing.
@@ -247,7 +249,7 @@ save_CSP_MONTE_CARLO_PARALLEL_TEMPERING
_definition.id CSP_MONTE_CARLO_PARALLEL_TEMPERING
_definition.scope Category
_definition.class Set
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
It covers data fields for CSP Structure Generation methods that use Monte Carlo Parallel tempering
@@ -262,7 +264,7 @@ save_CSP_RANDOM_SEARCH
_definition.id CSP_RANDOM_SEARCH
_definition.scope Category
_definition.class Set
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
It covers data fields for CSP Structure Generation methods that use Random algorithms.
@@ -277,7 +279,7 @@ save_CSP_STRUCTURE_RANKING
_definition.id CSP_STRUCTURE_RANKING
_definition.scope Category
_definition.class Loop
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
It specifies and describes the ranking stage in a "Workflow" datablock.
@@ -301,7 +303,7 @@ save_CSP_OUTPUT
_definition.id CSP_OUTPUT
_definition.scope Category
_definition.class Loop
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
It describes the general outputs of CSP methods.
@@ -325,7 +327,7 @@ save_CSP_CONFORMER
_definition.id CSP_CONFORMER
_definition.scope Category
_definition.class Set
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
It defines the method used to generate input molecular conformers.
@@ -340,7 +342,7 @@ save_CSP_SIMILARITY
_definition.id CSP_SIMILARITY
_definition.scope Category
_definition.class Set
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
It defines the methods used to cluster CSP-generated structures or compare CSP-generated structures with experimental structures.
@@ -355,7 +357,7 @@ save_CSP_STEP
_definition.id CSP_STEP
_definition.scope Category
_definition.class Set
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
Describes additional steps made in selecting structures or inputs.
@@ -371,7 +373,7 @@ save_CSP_STEP_VARIABLE
_definition.id CSP_STEP_VARIABLE
_definition.scope Category
_definition.class Loop
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
To be used in a loop, it shows the parameter label and related value used in a custom step.
@@ -389,7 +391,7 @@ save_csp_data_block.class
_definition.id '_csp_data_block.class'
_alias.definition_id '_csp_data_block_class'
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
Class type of the data block.
@@ -418,7 +420,7 @@ save_csp_data_block.id
_definition.id '_csp_data_block.id'
_alias.definition_id '_csp_data_block_id'
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
Unique identifier of the data block. This will be used to link the different datablocks in a workflow or output structure.
@@ -437,7 +439,7 @@ save_csp_data_block.description
_definition.id '_csp_data_block.description'
_alias.definition_id '_csp_data_block_description'
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
Text identifier of a datablock for human readability.
@@ -456,7 +458,7 @@ save_csp_data_block.additional_files
_definition.id '_csp_data_block.additional_files'
_alias.definition_id '_csp_data_block_additional_files'
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
If datablocks are specified in different files, add the position of these files.
@@ -467,7 +469,8 @@ If datablocks are specified in different files, add the position of these files.
_type.source Assigned
_type.container List
_type.contents Text
- _description_example.case [ "generation_methods.cif" "ranking_methods.cif" "workflows.cif" ]
+ _description_example.case ["generation_methods.cif" "ranking_methods.cif" "workflows.cif"]
+ _type.dimension '[]'
save_
@@ -475,7 +478,7 @@ save_csp_input.name
_definition.id '_csp_input.name'
_alias.definition_id '_csp_input_name'
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
See name_common and name_systematic from Core CIF dictionary.
@@ -494,7 +497,7 @@ save_csp_input.identifier
_definition.id '_csp_input.identifier'
_alias.definition_id '_csp_input_identifier'
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
An input identifier used for internal databases or classification.
@@ -513,7 +516,7 @@ save_csp_input.composition_calculation
_definition.id '_csp_input.composition_calculation'
_alias.definition_id '_csp_input_composition_calculation'
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
"fixed" or "variable" composition calculation.
@@ -537,7 +540,7 @@ save_csp_input.composition_coefficients
_definition.id '_csp_input.composition_coefficients'
_alias.definition_id '_csp_input_composition_coefficients'
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
List of possible compositions for fixed-composition calculations or extremes for variable-composition simulations.
@@ -561,7 +564,7 @@ save_csp_input.maximum_number_of_components
_definition.id '_csp_input.maximum_number_of_components'
_alias.definition_id '_csp_input_maximum_number_of_components'
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
The maximum number of components (atoms or molecular entities) in the unit cell.
@@ -582,7 +585,7 @@ save_csp_input.minimum_number_of_components
_definition.id '_csp_input.minimum_number_of_components'
_alias.definition_id '_csp_input_minimum_number_of_components'
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
The minimum number of components (atoms or molecular entities) in the unit cell.
@@ -603,7 +606,7 @@ save_csp_input.atom_types
_definition.id '_csp_input.atom_types'
_alias.definition_id '_csp_input_atom_types'
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
List of atomic species defining the composition. This simplifies the input definition in inorganic CSP, avoiding defining a separate molecular entity for each species.
@@ -619,6 +622,7 @@ List of atomic species defining the composition. This simplifies the input defin
_description_example.detail
[Mg O] 'Atomic symbols'
[12 8] 'Atomic numbers'
+ _type.dimension '[]'
save_
@@ -626,7 +630,7 @@ save_csp_input_molecular_entity.number
_definition.id '_csp_input_molecular_entity.number'
_alias.definition_id '_csp_input_molecular_entity_number'
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
Molecular entity component index.
@@ -647,7 +651,7 @@ save_csp_input_molecular_entity.identifier
_definition.id '_csp_input_molecular_entity.identifier'
_alias.definition_id '_csp_input_molecular_entity_identifier'
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
Label used to identify the molecular entity.
@@ -669,7 +673,7 @@ save_csp_input_molecular_entity.smiles
_definition.id '_csp_input_molecular_entity.smiles'
_alias.definition_id '_csp_input_molecular_entity_smiles'
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
SMILES of the component.
@@ -688,7 +692,7 @@ save_csp_input_atom.molecular_entity_number
_definition.id '_csp_input_atom.molecular_entity_number'
_alias.definition_id '_csp_input_atom_molecular_entity_number'
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
In a loop describing the atoms in a molecular entity, the molecular entity component index of which the atom belongs.
@@ -709,7 +713,7 @@ save_csp_input_atom.molecular_entity_identifier
_definition.id '_csp_input_atom.molecular_entity_identifier'
_alias.definition_id '_csp_input_atom_molecular_entity_identifier'
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
In a loop describing the atoms in a molecular entity, the label of the molecular entity of which the atom belongs.
@@ -731,7 +735,7 @@ save_csp_input_atom.label
_definition.id '_csp_input_atom.label'
_alias.definition_id '_csp_input_atom_label'
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
In a loop describing the atoms in a molecular entity, the label of the atom in the molecular entity.
@@ -750,7 +754,7 @@ save_csp.structure_generation_space_group_number_list
_definition.id '_csp.structure_generation_space_group_number_list'
_alias.definition_id '_csp_structure_generation_space_group_number_list'
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
Space group selection: a subset (list) specifying which space group numbers were used.
@@ -772,7 +776,7 @@ save_csp.structure_generation_space_group_list
_definition.id '_csp.structure_generation_space_group_list'
_alias.definition_id '_csp_structure_generation_space_group_list'
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
Space group selection: it could be "all" or a subset (list) specifying which space groups were used.
@@ -784,6 +788,7 @@ Space group selection: it could be "all" or a subset (list) specifying which spa
_type.container List
_type.contents Text
_description_example.case ["P1" "P-1" "P21" "P21/c" "P21212" "P212121" "Pna21" "Pca21" "Pbca"]
+ _type.dimension '[]'
save_
@@ -791,7 +796,7 @@ save_csp.structure_generation_method
_definition.id '_csp.structure_generation_method'
_alias.definition_id '_csp_structure_generation_method'
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
Structure generation method.
@@ -820,7 +825,7 @@ save_csp.structure_generation_method_description
_definition.id '_csp.structure_generation_method_description'
_alias.definition_id '_csp_structure_generation_method_description'
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
Short description of the method used.
@@ -838,7 +843,7 @@ save_csp.structure_generation_method_other
_definition.id '_csp.structure_generation_method_other'
_alias.definition_id '_csp_structure_generation_method_other'
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
If `_csp.structure_generation_method` is "Other", it specifies the label of the method used.
@@ -856,7 +861,7 @@ save_csp.structure_generation_software
_definition.id '_csp.structure_generation_software'
_alias.definition_id '_csp_structure_generation_software'
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
Name of the software used for structure generation.
@@ -874,7 +879,7 @@ save_csp.structure_generation_software_citation
_definition.id '_csp.structure_generation_software_citation'
_alias.definition_id '_csp_structure_generation_software_citation'
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
Details of the software used for structure generation. Either URL to webpage or DOI of the related publication.
@@ -892,7 +897,7 @@ save_csp.structure_generation_software_version
_definition.id '_csp.structure_generation_software_version'
_alias.definition_id '_csp_structure_generation_software_version'
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
Version of software used for structure generation.
@@ -910,7 +915,7 @@ save_csp.structure_generation_density_lower_limit
_definition.id '_csp.structure_generation_density_lower_limit'
_alias.definition_id '_csp_structure_generation_density_lower_limit'
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
Minimum Cell Density.
@@ -931,7 +936,7 @@ save_csp.structure_generation_density_upper_limit
_definition.id '_csp.structure_generation_density_upper_limit'
_alias.definition_id '_csp_structure_generation_density_upper_limit'
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
Maximum Cell Density.
@@ -952,7 +957,7 @@ save_csp.structure_generation_reference_temperature
_definition.id '_csp.structure_generation_reference_temperature'
_alias.definition_id '_csp_structure_generation_reference_temperature'
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
Reference temperature for finite-temperature simulations.
@@ -973,7 +978,7 @@ save_csp.structure_generation_reference_pressure
_definition.id '_csp.structure_generation_reference_pressure'
_alias.definition_id '_csp_structure_generation_reference_pressure'
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
Reference pressure for variable cell calculations.
@@ -994,7 +999,7 @@ save_csp_structure_generation_stopping_criteria.description
_definition.id '_csp_structure_generation_stopping_criteria.description'
_alias.definition_id '_csp_structure_generation_stopping_criteria_description'
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
List of rules for stopping the generation of new structures. This can be a single field or a list of criteria. Additional datafields are present for two popular approaches (max structures and no new low-energy structures added).
@@ -1006,6 +1011,7 @@ List of rules for stopping the generation of new structures. This can be a singl
_type.container List
_type.contents Text
_description_example.case ["Max Structures" "Low-Energy Structures Unchanged"]
+ _type.dimension '[]'
save_
@@ -1013,7 +1019,7 @@ save_csp_structure_generation_stopping_criteria.max_structures_evaluated
_definition.id '_csp_structure_generation_stopping_criteria.max_structures_evaluated'
_alias.definition_id '_csp_structure_generation_stopping_criteria_max_structures_evaluated'
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
The maximum total number of unique crystal structures that will be generated and evaluated during the search. If it relates to a list of spacegroups in `stopping_criteria_space_group_number_list`, the value applies to all spacegroups in total (see the Examples section below).
@@ -1034,7 +1040,7 @@ save_csp_structure_generation_stopping_criteria.iterations_without_improvement
_definition.id '_csp_structure_generation_stopping_criteria.iterations_without_improvement'
_alias.definition_id '_csp_structure_generation_stopping_criteria_iterations_without_improvement'
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
The maximum number of consecutive iterations (generations, MC steps, etc.) where the global minimum (or the lowest few structures) does not change.
@@ -1055,7 +1061,7 @@ save_csp_structure_generation_stopping_criteria.energy_range
_definition.id '_csp_structure_generation_stopping_criteria.energy_range'
_alias.definition_id '_csp_structure_generation_stopping_criteria_energy_range'
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
An energy threshold for the selection of low-energy structures to be considered in the convergence criteria.
@@ -1076,7 +1082,7 @@ save_csp_structure_generation_stopping_criteria.structures_range
_definition.id '_csp_structure_generation_stopping_criteria.structures_range'
_alias.definition_id '_csp_structure_generation_stopping_criteria_structures_range'
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
The number of low-energy structures to be considered in the convergence criteria.
@@ -1097,7 +1103,7 @@ save_csp_structure_generation_search_space.space_group_number_list
_definition.id '_csp_structure_generation_search_space.space_group_number_list'
_alias.definition_id '_csp_structure_generation_search_space_space_group_number_list'
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
If different stopping criteria are used for each space group, it allows a user to specify a single space group or a subset of space groups numbers in a loop.
@@ -1118,7 +1124,7 @@ save_csp_structure_generation_search_space.space_group_list
_definition.id '_csp_structure_generation_search_space.space_group_list'
_alias.definition_id '_csp_structure_generation_search_space_space_group_list'
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
If different stopping criteria are used for each space group, it allows a user to specify a single space group or a subset of space groups names in a loop.
@@ -1129,6 +1135,7 @@ If different stopping criteria are used for each space group, it allows a user t
_type.source Assigned
_type.container List
_type.contents Text
+ _type.dimension '[]'
save_
@@ -1136,7 +1143,7 @@ save_csp_structure_generation_search_space.z_prime
_definition.id '_csp_structure_generation_search_space.z_prime'
_alias.definition_id '_csp_structure_generation_search_space_z_prime'
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
If different stopping criteria are used for each value of Z', it allows a user to specify it in a loop.
@@ -1157,7 +1164,7 @@ save_csp_structure_generation.stage
_definition.id '_csp_structure_generation.stage'
_alias.definition_id '_csp_structure_generation_stage'
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
To be used in the "Workflow" datablock, specifying the stage number of the generation method.
@@ -1176,7 +1183,7 @@ save_csp_structure_generation.preceding_stage
_definition.id '_csp_structure_generation.preceding_stage'
_alias.definition_id '_csp_structure_generation_preceding_stage'
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
To be used in the "Workflow" datablock, specifying the stage number of the previous generation method.
@@ -1195,7 +1202,7 @@ save_csp_structure_generation.data_block_id
_definition.id '_csp_structure_generation.data_block_id'
_alias.definition_id '_csp_structure_generation_data_block_id'
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
To be used in the "Workflow" datablock, specifying the identifier of the datablock in which the structure generation method is described.
@@ -1213,7 +1220,7 @@ save_csp_structure_generation.data_block_label
_definition.id '_csp_structure_generation.data_block_label'
_alias.definition_id '_csp_structure_generation_data_block_label'
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
To be used in the "Workflow" datablock, it is a short, human-readable label of the generation method.
@@ -1224,7 +1231,7 @@ To be used in the "Workflow" datablock, it is a short, human-readable label of t
_type.source Assigned
_type.container Single
_type.contents Text
- _description_example.case "ea", "rs"
+ _description_example.case "ea"
save_
@@ -1232,7 +1239,7 @@ save_csp_structure_generation.data_block_description
_definition.id '_csp_structure_generation.data_block_description'
_alias.definition_id '_csp_structure_generation_data_block_description'
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
To be used in the "Workflow" datablock, it is a short, human-readable description of the generation method.
@@ -1243,7 +1250,7 @@ To be used in the "Workflow" datablock, it is a short, human-readable descriptio
_type.source Assigned
_type.container Single
_type.contents Text
- _description_example.case "Evolutionary Algorithm", "Random Search"
+ _description_example.case "Evolutionary Algorithm"
save_
@@ -1251,7 +1258,7 @@ save_csp_evolutionary_algorithms.population_size
_definition.id '_csp_evolutionary_algorithms.population_size'
_alias.definition_id '_csp_evolutionary_algorithms_population_size'
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
The number of candidate structures in each generation.
@@ -1272,7 +1279,7 @@ save_csp_evolutionary_algorithms.initial_population_size
_definition.id '_csp_evolutionary_algorithms.initial_population_size'
_alias.definition_id '_csp_evolutionary_algorithms_initial_population_size'
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
The number of candidate structures in the first generation.
@@ -1293,7 +1300,7 @@ save_csp_evolutionary_algorithms.number_of_generations
_definition.id '_csp_evolutionary_algorithms.number_of_generations'
_alias.definition_id '_csp_evolutionary_algorithms_number_of_generations'
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
The maximum number of evolutionary cycles the algorithm will run before termination (unless other stopping criteria are met).
@@ -1314,7 +1321,7 @@ save_csp_evolutionary_algorithms.parents_structure_fraction
_definition.id '_csp_evolutionary_algorithms.parents_structure_fraction'
_alias.definition_id '_csp_evolutionary_algorithms_parents_structure_fraction'
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
The fraction of individuals in the current population that is used to generate structures in the next cycle.
@@ -1335,7 +1342,7 @@ save_csp_evolutionary_algorithms.nextgen_structure_selection
_definition.id '_csp_evolutionary_algorithms.nextgen_structure_selection'
_alias.definition_id '_csp_evolutionary_algorithms_nextgen_structure_selection'
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
The number of individuals that survives (are kept) in the next generation.
@@ -1356,7 +1363,7 @@ save_csp_evolutionary_algorithms.mutation_fraction
_definition.id '_csp_evolutionary_algorithms.mutation_fraction'
_alias.definition_id '_csp_evolutionary_algorithms_mutation_fraction'
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
The fraction of individuals in the population that will undergo mutation in each generation.
@@ -1377,7 +1384,7 @@ save_csp_evolutionary_algorithms.heredity_fraction
_definition.id '_csp_evolutionary_algorithms.heredity_fraction'
_alias.definition_id '_csp_evolutionary_algorithms_heredity_fraction'
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
The fraction of individuals in the population that will be generated through heredity (crossover/recombination) operations between two or more parents.
@@ -1398,7 +1405,7 @@ save_csp_evolutionary_algorithms.permutation_fraction
_definition.id '_csp_evolutionary_algorithms.permutation_fraction'
_alias.definition_id '_csp_evolutionary_algorithms_permutation_fraction'
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
The fraction of individuals in the population that will undergo a permutation operation (e.g., swapping atom positions within a structure) in each generation.
@@ -1419,7 +1426,7 @@ save_csp_particle_swarm_optimisation.population_size
_definition.id '_csp_particle_swarm_optimisation.population_size'
_alias.definition_id '_csp_particle_swarm_optimisation_population_size'
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
The number of candidate crystal structures (particles) in the swarm.
@@ -1440,7 +1447,7 @@ save_csp_particle_swarm_optimisation.number_of_generations
_definition.id '_csp_particle_swarm_optimisation.number_of_generations'
_alias.definition_id '_csp_particle_swarm_optimisation_number_of_generations'
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
The maximum number of optimisation cycles (generations or iterations) the PSO algorithm will run.
@@ -1461,7 +1468,7 @@ save_csp_particle_swarm_optimisation.inertia_weight
_definition.id '_csp_particle_swarm_optimisation.inertia_weight'
_alias.definition_id '_csp_particle_swarm_optimisation_inertia_weight'
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
A parameter controlling the contribution of the previous velocity of the particle to its current velocity.
@@ -1482,7 +1489,7 @@ save_csp_particle_swarm_optimisation.max_inertia_weight
_definition.id '_csp_particle_swarm_optimisation.max_inertia_weight'
_alias.definition_id '_csp_particle_swarm_optimisation_max_inertia_weight'
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
If the inertia weight changes with each iteration, this parameter specifies the maximum value it can have.
@@ -1503,7 +1510,7 @@ save_csp_particle_swarm_optimisation.min_inertia_weight
_definition.id '_csp_particle_swarm_optimisation.min_inertia_weight'
_alias.definition_id '_csp_particle_swarm_optimisation_min_inertia_weight'
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
If the inertia weight changes with each iteration, this parameter specifies the minimum value it can have.
@@ -1524,7 +1531,7 @@ save_csp_particle_swarm_optimisation.cognitive_coefficient
_definition.id '_csp_particle_swarm_optimisation.cognitive_coefficient'
_alias.definition_id '_csp_particle_swarm_optimisation_cognitive_coefficient'
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
A parameter (also called self-confidence factor) controlling the influence of the particle's own best position found so far on its movement.
@@ -1545,7 +1552,7 @@ save_csp_particle_swarm_optimisation.social_coefficient
_definition.id '_csp_particle_swarm_optimisation.social_coefficient'
_alias.definition_id '_csp_particle_swarm_optimisation_social_coefficient'
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
A parameter (also called swarm confidence factor) controlling the influence of the swarm's best position found so far on the particle's movement.
@@ -1566,7 +1573,7 @@ save_csp_particle_swarm_optimisation.velocity_clamp_max
_definition.id '_csp_particle_swarm_optimisation.velocity_clamp_max'
_alias.definition_id '_csp_particle_swarm_optimisation_velocity_clamp_max'
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
The maximum allowed velocity for each dimension if velocity clamping is enabled.
@@ -1587,7 +1594,7 @@ save_csp_simulated_annealing.initial_temperature
_definition.id '_csp_simulated_annealing.initial_temperature'
_alias.definition_id '_csp_simulated_annealing_initial_temperature'
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
The starting temperature of the simulated annealing process.
@@ -1608,7 +1615,7 @@ save_csp_simulated_annealing.cooling_rate
_definition.id '_csp_simulated_annealing.cooling_rate'
_alias.definition_id '_csp_simulated_annealing_cooling_rate'
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
The parameter that determines how the temperature is decreased over the course of the simulation.
@@ -1629,7 +1636,7 @@ save_csp_simulated_annealing.number_of_steps
_definition.id '_csp_simulated_annealing.number_of_steps'
_alias.definition_id '_csp_simulated_annealing_number_of_steps'
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
The number of attempted structure generation and acceptance steps performed at each temperature.
@@ -1650,7 +1657,7 @@ save_csp_monte_carlo_parallel_tempering.number_of_replicas
_definition.id '_csp_monte_carlo_parallel_tempering.number_of_replicas'
_alias.definition_id '_csp_monte_carlo_parallel_tempering_number_of_replicas'
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
The number of independent Monte Carlo simulations (replicas) running in parallel at different temperatures.
@@ -1671,7 +1678,7 @@ save_csp_monte_carlo_parallel_tempering.temperatures_list
_definition.id '_csp_monte_carlo_parallel_tempering.temperatures_list'
_alias.definition_id '_csp_monte_carlo_parallel_tempering_temperatures_list'
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
The list of temperatures at which the replicas are run.
@@ -1693,7 +1700,7 @@ save_csp_monte_carlo_parallel_tempering.number_of_steps
_definition.id '_csp_monte_carlo_parallel_tempering.number_of_steps'
_alias.definition_id '_csp_monte_carlo_parallel_tempering_number_of_steps'
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
The number of Monte Carlo steps performed by each replica at its assigned temperature in each parallel tempering cycle.
@@ -1714,7 +1721,7 @@ save_csp_random_search.algorithm_type
_definition.id '_csp_random_search.algorithm_type'
_alias.definition_id '_csp_random_search_algorithm_type'
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
Specifies the type of algorithm used to generate random numbers.
@@ -1739,7 +1746,7 @@ save_csp_random_search.algorithm
_definition.id '_csp_random_search.algorithm'
_alias.definition_id '_csp_random_search_algorithm'
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
Specifies the label of the algorithm used to generate random numbers.
@@ -1758,7 +1765,7 @@ save_csp_structure_ranking.stage
_definition.id '_csp_structure_ranking.stage'
_alias.definition_id '_csp_structure_ranking_stage'
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
To be used in the "Workflow" datablock, it specifies the stage number of the ranking method.
@@ -1779,7 +1786,7 @@ save_csp_structure_ranking.preceding_stage
_definition.id '_csp_structure_ranking.preceding_stage'
_alias.definition_id '_csp_structure_ranking_preceding_stage'
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
To be used in the "Workflow" datablock, it specifies the stage number of the previous ranking method.
@@ -1798,7 +1805,7 @@ save_csp_structure_ranking.data_block_label
_definition.id '_csp_structure_ranking.data_block_label'
_alias.definition_id '_csp_structure_ranking_data_block_label'
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
To be used in the "Workflow" datablock, it specifies the text identifier of the datablock in which the structure ranking method is described.
@@ -1821,7 +1828,7 @@ save_csp_structure_ranking.data_block_description
_definition.id '_csp_structure_ranking.data_block_description'
_alias.definition_id '_csp_structure_ranking_data_block_description'
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
To be used in the "Workflow" datablock, it shortly describes the ranking stage.
@@ -1844,7 +1851,7 @@ save_csp_structure_ranking.data_block_id
_definition.id '_csp_structure_ranking.data_block_id'
_alias.definition_id '_csp_structure_ranking_data_block_id'
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
To be used in the "Workflow" datablock, it is a short, human-readable description of the ranking method.
@@ -1862,7 +1869,7 @@ save_csp_structure_ranking.relative_energy_cutoff
_definition.id '_csp_structure_ranking.relative_energy_cutoff'
_alias.definition_id '_csp_structure_ranking_relative_energy_cutoff'
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
To be used in the "Workflow" datablock, in case of multi-step ranking of structures, it specifies the structures that will be used in the next step by selecting those below a certain relative energy difference from the global minima.
@@ -1883,7 +1890,7 @@ save_csp_structure_ranking.max_structures_retained
_definition.id '_csp_structure_ranking.max_structures_retained'
_alias.definition_id '_csp_structure_ranking_max_structures_retained'
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
To be used in the "Workflow" datablock, in case of multi-step ranking of structures, it specifies the structures that will be used in the next step by selecting the top N structures in the ranking.
@@ -1904,7 +1911,7 @@ save_csp.output_input_system_description
_definition.id '_csp.output_input_system_description'
_alias.definition_id '_csp_output_input_system_description'
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
Human-readable description of the input system data block.
@@ -1922,7 +1929,7 @@ save_csp.output_input_system_id
_definition.id '_csp.output_input_system_id'
_alias.definition_id '_csp_output_input_system_id'
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
Identifier of the input system data block.
@@ -1940,7 +1947,7 @@ save_csp.output_workflow_description
_definition.id '_csp.output_workflow_description'
_alias.definition_id '_csp_output_workflow_description'
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
Human-readable description of the workflow data block.
@@ -1958,7 +1965,7 @@ save_csp.output_workflow_id
_definition.id '_csp.output_workflow_id'
_alias.definition_id '_csp_output_workflow_id'
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
Identifier of the workflow data block.
@@ -1976,7 +1983,7 @@ save_csp.total_computational_cost
_definition.id '_csp.total_computational_cost'
_alias.definition_id '_csp_total_computational_cost'
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
Sum of the computational costs of all stages.
@@ -1997,7 +2004,7 @@ save_csp.hardware_description
_definition.id '_csp.hardware_description'
_alias.definition_id '_csp_hardware_description'
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
Description of the hardware used to perform calculations.
@@ -2015,7 +2022,7 @@ save_csp_output.stage
_definition.id '_csp_output.stage'
_alias.definition_id '_csp_output_stage'
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
Human-readable description of the structure generation or ranking method data block.
@@ -2033,7 +2040,7 @@ save_csp_output.stage_id
_definition.id '_csp_output.stage_id'
_alias.definition_id '_csp_output_stage_id'
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
Identifier of the structure generation or ranking method data block.
@@ -2051,7 +2058,7 @@ save_csp_output.global_minima
_definition.id '_csp_output.global_minima'
_alias.definition_id '_csp_output_global_minima'
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
Human-readable label of the structure data block.
@@ -2069,7 +2076,7 @@ save_csp_output.global_minima_id
_definition.id '_csp_output.global_minima_id'
_alias.definition_id '_csp_output_global_minima_id'
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
Identifier of the structure data block.
@@ -2087,7 +2094,7 @@ save_csp_output.number_of_structures
_definition.id '_csp_output.number_of_structures'
_alias.definition_id '_csp_output_number_of_structures'
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
Number of structures generated, optimised or evaluated in a single stage.
@@ -2108,7 +2115,7 @@ save_csp_output.stage_computational_cost
_definition.id '_csp_output.stage_computational_cost'
_alias.definition_id '_csp_output_stage_computational_cost'
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
The computational costs of a single stage.
@@ -2129,7 +2136,7 @@ save_csp_output.average_computational_cost
_definition.id '_csp_output.average_computational_cost'
_alias.definition_id '_csp_output_average_computational_cost'
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
Average computational cost per structure in a single stage.
@@ -2150,7 +2157,7 @@ save_csp_step.method
_definition.id '_csp_step.method'
_alias.definition_id '_csp_step_method'
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
A flexible data field to define non-energy-based approaches to select structures.
@@ -2168,7 +2175,7 @@ save_csp_step.method_description
_definition.id '_csp_step.method_description'
_alias.definition_id '_csp_step_method_description'
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
Description of the method used.
@@ -2186,7 +2193,7 @@ save_csp_step.software
_definition.id '_csp_step.software'
_alias.definition_id '_csp_step_software'
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
Software used to perform calculations.
@@ -2204,7 +2211,7 @@ save_csp_step.software_version
_definition.id '_csp_step.software_version'
_alias.definition_id '_csp_step_software_version'
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
Version of the software.
@@ -2222,7 +2229,7 @@ save_csp_step_variable.label
_definition.id '_csp_step_variable.label'
_alias.definition_id '_csp_step_variable_label'
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
To be used in a loop, the parameter label used in the custom method. Missing parameters in clustering and conformers generation methods can be specified with this data filed.
@@ -2240,7 +2247,7 @@ save_csp_step_variable.value
_definition.id '_csp_step_variable.value'
_alias.definition_id '_csp_step_variable_value'
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
To be used in a loop, the value assigned to the parameter.
@@ -2258,7 +2265,7 @@ save_csp_conformer.generation_method
_definition.id '_csp_conformer.generation_method'
_alias.definition_id '_csp_conformer_generation_method'
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
The method used to generate conformers for a CSP study of a flexible molecule.
@@ -2276,7 +2283,7 @@ save_csp_conformer.generation_method_description
_definition.id '_csp_conformer.generation_method_description'
_alias.definition_id '_csp_conformer_generation_method_description'
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
Description of the method used to generate conformers.
@@ -2294,7 +2301,7 @@ save_csp_conformer.generation_software
_definition.id '_csp_conformer.generation_software'
_alias.definition_id '_csp_conformer_generation_software'
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
Software used to generate conformers.
@@ -2312,7 +2319,7 @@ save_csp_conformer.generation_software_version
_definition.id '_csp_conformer.generation_software_version'
_alias.definition_id '_csp_conformer_generation_software_version'
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
Version of the software used to generate conformers.
@@ -2330,7 +2337,7 @@ save_csp_conformer.optimisation_method
_definition.id '_csp_conformer.optimisation_method'
_alias.definition_id '_csp_conformer_optimisation_method'
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
The method used to geometry optimise generated conformers.
@@ -2348,7 +2355,7 @@ save_csp_conformer.optimisation_method_description
_definition.id '_csp_conformer.optimisation_method_description'
_alias.definition_id '_csp_conformer_optimisation_method_description'
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
Description of the method used to geometry optimise generated conformers.
@@ -2366,7 +2373,7 @@ save_csp_conformer.optimisation_software
_definition.id '_csp_conformer.optimisation_software'
_alias.definition_id '_csp_conformer_optimisation_software'
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
Software used to optimise conformers.
@@ -2384,7 +2391,7 @@ save_csp_conformer.optimisation_software_version
_definition.id '_csp_conformer.optimisation_software_version'
_alias.definition_id '_csp_conformer_optimisation_software_version'
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
Version of the software used to optimise conformers.
@@ -2402,7 +2409,7 @@ save_csp_conformer.energy_cutoff
_definition.id '_csp_conformer.energy_cutoff'
_alias.definition_id '_csp_conformer_energy_cutoff'
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
Energy difference from the global minima to include the conformer as an input for CSP.
@@ -2423,7 +2430,7 @@ save_csp_conformer.max_number_of_conformers
_definition.id '_csp_conformer.max_number_of_conformers'
_alias.definition_id '_csp_conformer_max_number_of_conformers'
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
Max number of conformers evaluated
@@ -2444,7 +2451,7 @@ save_csp_conformer.clustering_method
_definition.id '_csp_conformer.clustering_method'
_alias.definition_id '_csp_conformer_clustering_method'
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
The method used to cluster generated or optimised conformers.
@@ -2462,7 +2469,7 @@ save_csp_conformer.clustering_method_description
_definition.id '_csp_conformer.clustering_method_description'
_alias.definition_id '_csp_conformer_clustering_method_description'
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
Description of the clustering method.
@@ -2480,7 +2487,7 @@ save_csp_conformer.clustering_software
_definition.id '_csp_conformer.clustering_software'
_alias.definition_id '_csp_conformer_clustering_software'
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
Software used to clustering conformers.
@@ -2498,7 +2505,7 @@ save_csp_conformer.clustering_software_version
_definition.id '_csp_conformer.clustering_software_version'
_alias.definition_id '_csp_conformer_clustering_software_version'
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
Version of the software used to cluster conformers.
@@ -2516,7 +2523,7 @@ save_csp_conformer.clustering_rmsd_cutoff
_definition.id '_csp_conformer.clustering_rmsd_cutoff'
_alias.definition_id '_csp_conformer_clustering_rmsd_cutoff'
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
RMSD to consider two molecules as part of the same cluster.
@@ -2537,7 +2544,7 @@ save_csp_similarity.method
_definition.id '_csp_similarity.method'
_alias.definition_id '_csp_similarity_method'
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
The method used to cluster generated or optimised structures.
@@ -2555,7 +2562,7 @@ save_csp_similarity.method_description
_definition.id '_csp_similarity.method_description'
_alias.definition_id '_csp_similarity_method_description'
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
Description of the clustering method.
@@ -2573,7 +2580,7 @@ save_csp_similarity.software
_definition.id '_csp_similarity.software'
_alias.definition_id '_csp_similarity_software'
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
Software used to clustering structures.
@@ -2591,7 +2598,7 @@ save_csp_similarity.software_version
_definition.id '_csp_similarity.software_version'
_alias.definition_id '_csp_similarity_software_version'
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
Version of the software used to cluster structures.
@@ -2609,7 +2616,7 @@ save_csp_similarity.distance_cutoff
_definition.id '_csp_similarity.distance_cutoff'
_alias.definition_id '_csp_similarity_distance_cutoff'
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
Upper limit to consider two structures the same. This vary with respect to the method used but it implies that similar structures are close to 0.
@@ -2630,7 +2637,7 @@ save_csp_similarity.threshold
_definition.id '_csp_similarity.threshold'
_alias.definition_id '_csp_similarity_threshold'
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
Similarity score needed to consider two structures the same. This vary with respect to the method used but it implies that similar structures are close to 1.
@@ -2651,7 +2658,7 @@ save_csp_similarity.energy_threshold
_definition.id '_csp_similarity.energy_threshold'
_alias.definition_id '_csp_similarity_energy_threshold'
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
Maximum allowed energy difference above which two structures are automatically classified as different.
@@ -2672,7 +2679,7 @@ save_csp_similarity.density_threshold
_definition.id '_csp_similarity.density_threshold'
_alias.definition_id '_csp_similarity_density_threshold'
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
Maximum allowed density difference above which two structures are automatically classified as different.
@@ -2693,7 +2700,7 @@ save_csp_similarity.clustering_method
_definition.id '_csp_similarity.clustering_method'
_alias.definition_id '_csp_similarity_clustering_method'
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
The method used to identify clusters from a distance or similarity matrix.
@@ -2712,7 +2719,7 @@ save_csp_similarity.clustering_method_description
_definition.id '_csp_similarity.clustering_method_description'
_alias.definition_id '_csp_similarity_clustering_method_description'
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
Description of the clustering method.
@@ -2731,7 +2738,7 @@ save_csp_similarity.cluster_centre_selection
_definition.id '_csp_similarity.cluster_centre_selection'
_alias.definition_id '_csp_similarity_cluster_centre_selection'
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
Define how a cluster centre is selected. The selection could be defined by the clustering method itself (highest "density" point in a density-based clustering algorithm) or defined a posteriori (for example selecting the lowest energy structure in a cluster).
@@ -2753,7 +2760,7 @@ save_csp_similarity.include_hydrogens
_definition.id '_csp_similarity.include_hydrogens'
_alias.definition_id '_csp_similarity_include_hydrogens'
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
It defines if hydrogens are used in calculating the similarity.
@@ -2777,7 +2784,7 @@ save_csp_similarity.optimise_cell
_definition.id '_csp_similarity.optimise_cell'
_alias.definition_id '_csp_similarity_optimise_cell'
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
It defines if the cell of one of two structures is optimised to increase similarity.
@@ -2801,7 +2808,7 @@ save_csp_similarity.molecular_shell_size
_definition.id '_csp_similarity.molecular_shell_size'
_alias.definition_id '_csp_similarity_molecular_shell_size'
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
For methods based on comparing molecular shells (e.g. COMPACK, CrystalCMP), it defines the size of the molecular shell.
@@ -2822,7 +2829,7 @@ save_csp_similarity.molecular_shell_distance_tolerance
_definition.id '_csp_similarity.molecular_shell_distance_tolerance'
_alias.definition_id '_csp_similarity_molecular_shell_distance_tolerance'
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
For methods based on comparing molecular shells, it defines the maximum difference between reference and target distances as a decimal fraction.
@@ -2843,7 +2850,7 @@ save_csp_similarity.molecular_shell_angle_tolerance
_definition.id '_csp_similarity.molecular_shell_angle_tolerance'
_alias.definition_id '_csp_similarity_molecular_shell_angle_tolerance'
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
For methods based on comparing molecular shells, it defines the maximum difference between reference and target angles.
@@ -2864,7 +2871,7 @@ save_csp_similarity.pxrd_two_theta_minimum
_definition.id '_csp_similarity.pxrd_two_theta_minimum'
_alias.definition_id '_csp_similarity_pxrd_two_theta_minimum'
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
For methods based on comparing powder patterns (e.g. De Gelder, PWDF), it defines the minimum 2-theta value.
@@ -2885,7 +2892,7 @@ save_csp_similarity.pxrd_two_theta_maximum
_definition.id '_csp_similarity.pxrd_two_theta_maximum'
_alias.definition_id '_csp_similarity_pxrd_two_theta_maximum'
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
For methods based on comparing powder patterns, it defines the maximum 2-theta value.
@@ -2906,7 +2913,7 @@ save_csp_similarity.pxrd_two_theta_step
_definition.id '_csp_similarity.pxrd_two_theta_step'
_alias.definition_id '_csp_similarity_pxrd_two_theta_step'
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
For methods based on comparing powder patterns, it defines the step-size used in pattern simulation.
@@ -2927,7 +2934,7 @@ save_csp_similarity.pxrd_radiation_wavelength
_definition.id '_csp_similarity.pxrd_radiation_wavelength'
_alias.definition_id '_csp_similarity_pxrd_radiation_wavelength'
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
For methods based on comparing powder patterns, it defines the radiation wavelength in angstroms.
@@ -2948,7 +2955,7 @@ save_csp_similarity.interatomic_distance_metric
_definition.id '_csp_similarity.interatomic_distance_metric'
_alias.definition_id '_csp_similarity_interatomic_distance_metric'
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
For methods based on distributions of interatomic distances (e.g. PDD, PDF, RDF), it defines the metric used to compare distributions.
@@ -2971,7 +2978,7 @@ save_csp_similarity.interatomic_distance_neighbour_count
_definition.id '_csp_similarity.interatomic_distance_neighbour_count'
_alias.definition_id '_csp_similarity_interatomic_distance_neighbour_count'
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
For methods based on distributions of interatomic distances, it defines the number of nearest neighbours (or atomic shell size) used.
@@ -2992,7 +2999,7 @@ save_csp_similarity.interatomic_distance_radial_cutoff
_definition.id '_csp_similarity.interatomic_distance_radial_cutoff'
_alias.definition_id '_csp_similarity_interatomic_distance_radial_cutoff'
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
For methods based on distributions of interatomic distances, it defines the maximum distance at which pairwise distances are used.
@@ -3013,7 +3020,7 @@ save_csp_similarity.interatomic_distance_bin_width
_definition.id '_csp_similarity.interatomic_distance_bin_width'
_alias.definition_id '_csp_similarity_interatomic_distance_bin_width'
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
For methods based on distributions of interatomic distances, it defines the grid bin spacing.
@@ -3034,7 +3041,7 @@ save_csp_similarity.experimental_fingerprint
_definition.id '_csp_similarity.experimental_fingerprint'
_alias.definition_id '_csp_similarity_experimental_fingerprint'
- _definition.update 2026-06-04
+ _definition.update 2026-08-21
_description.text
;
When comparing theoretical and experimental structures, if set to True, the fingerprint (e.g. PXRD or RDF pattern) of the experimental structure comes from a physical instrument. If set to false it is instead computationally generated as the other theoretical structures starting from the 3D coordinates of atoms.
@@ -3052,3 +3059,16 @@ When comparing theoretical and experimental structures, if set to True, the fing
'False' '.'
save_
+
+ loop_
+ _dictionary_audit.version
+ _dictionary_audit.date
+ _dictionary_audit.revision
+ 0.1.0-dev 2026-04-24
+;
+ In development dictionary for CSP and computational chemistry related data fields.
+;
+ 0.1.1-dev 2026-08-21
+;
+ New data fields for theoretical structure properties and minor fixes.
+;