"description": "Section containing results of an interface (stacking fault, gamma surface, etc.) workflow.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
"name": "calculation_result_ref",
"description": "Reference to calculation result. In the case of serial workflows, this corresponds\nto the final step in the simulation. For the parallel case, it refers to the original system.",
"categories": [
"/packages/17/category_definitions/0"
],
"name": "energy_extrinsic_stacking_fault",
"description": "Value of the relaxed extrinsic stacking fault energy per unit area.",
"description": "Specifies the temperatures at which properties such as the Helmholtz free energy\nare calculated.",
"name": "n_atoms",
"description": "Number of atoms in the simulation cell.",
"type": {
"type_kind": "numpy",
"type_data": "float64"
"type_data": "int32"
},
"shape": [
"n_values"
],
"unit": "kelvin"
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
"name": "pressure",
"description": "Array containing the values of the pressure (one third of the trace of the stress\ntensor) corresponding to each property evaluation.",
"name": "frequencies",
"description": "Calculated value of the Raman frequencies.",
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
"shape": [
"n_values"
"n_modes"
],
"unit": "pascal"
"unit": "1 / meter"
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
"m_parent_index": 2,
"m_parent_sub_section": "section_definitions",
"name": "MagneticOrdering",
"description": "Section containing results of a magnetic ordering workflow.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
"name": "n_structures",
"description": "Number of magnetic structures evaluated.",
"type": {
"type_kind": "numpy",
"type_data": "int32"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
"name": "n_atoms",
"description": "Number of atoms in the simulation cell.",
"type": {
"type_kind": "numpy",
"type_data": "int32"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
"name": "labels",
"description": "Labels corresponding to each magnetic structure.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": [
"n_structures"
]
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
"name": "helmholtz_free_energy",
"description": "Helmholtz free energy per unit cell at constant volume.",
"name": "energies",
"description": "Calculated value of the energies corresponding to each magnetic structure.",
"description": "Section containing results of a nudged-elastic band workflow.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
"name": "n_scf_steps",
"description": "Number of self-consistent steps in the calculation.",
"name": "method",
"description": "Specifies the method used in calculating the minumum energy path. Can be one of\nstandard, improved_tangeant, full_spring_force, spline_interpolation, string.",
"description": "The type of geometry optimization, which denotes what is being optimized.\n\nAllowed values are:\n\n| Type | Description |\n\n| ---------------------- | ----------------------------------------- |\n\n| `\"static\"` | no optimization |\n\n| `\"atomic\"` | the atomic coordinates alone are updated |\n\n| `\"cell_volume\"` | `\"atomic\"` + cell lattice paramters are updated isotropically |\n\n| `\"cell_shape\"` | `\"cell_volume\"` but without the isotropic constraint: all cell parameters are updated |",
"type": {
"type_kind": "Enum",
"type_data": [
"static",
"atomic",
"cell_shape",
"cell_volume"
]
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
"name": "method",
"description": "The method used for geometry optimization. Some known possible values are:\n`\"steepest_descent\"`, `\"conjugant_gradient\"`, `\"low_memory_broyden_fletcher_goldfarb_shanno\"`.",
"description": "Section containing the parameters pertaining to the thermostat for a molecular dynamics run.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
"name": "thermostat_type",
"description": "The name of the thermostat used for temperature control. If skipped or an empty string is used, it\nmeans no thermostat was applied.\n\nAllowed values are:\n\n| Thermostat Name | Description |\n\n| ---------------------- | ----------------------------------------- |\n\n| `\"\"` | No thermostat |\n\n| `\"andersen\"` | H.C. Andersen, [J. Chem. Phys.\n**72**, 2384 (1980)](https://doi.org/10.1063/1.439486) |\n\n| `\"berendsen\"` | H. J. C. Berendsen, J. P. M. Postma,\nW. F. van Gunsteren, A. DiNola, and J. R. Haak, [J. Chem. Phys.\n**81**, 3684 (1984)](https://doi.org/10.1063/1.448118) |\n\n| `\"brownian\"` | Brownian Dynamics |\n\n| `\"langevin_goga\"` | N. Goga, A. J. Rzepiela, A. H. de Vries,\nS. J. Marrink, and H. J. C. Berendsen, [J. Chem. Theory Comput. **8**, 3637 (2012)]\n(https://doi.org/10.1021/ct3000876) |\n\n| `\"langevin_schneider\"` | T. Schneider and E. Stoll,\n[Phys. Rev. B **17**, 1302](https://doi.org/10.1103/PhysRevB.17.1302) |\n\n| `\"nose_hoover\"` | S. Nos\u00e9, [Mol. Phys. **52**, 255 (1984)]\n(https://doi.org/10.1080/00268978400101201); W.G. Hoover, [Phys. Rev. A\n**31**, 1695 (1985) |\n\n| `\"velocity_rescaling\"` | G. Bussi, D. Donadio, and M. Parrinello,\n[J. Chem. Phys. **126**, 014101 (2007)](https://doi.org/10.1063/1.2408420) |\n\n| `\"velocity_rescaling_langevin\"` | G. Bussi and M. Parrinello,\n[Phys. Rev. E **75**, 056707 (2007)](https://doi.org/10.1103/PhysRevE.75.056707) |",
"type": {
"type_kind": "Enum",
"type_data": [
"andersen",
"berendsen",
"brownian",
"langevin_goga",
"langevin_schneider",
"nose_hoover",
"velocity_rescaling",
"velocity_rescaling_langevin"
]
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
"name": "reference_temperature",
"description": "The target temperature for the simulation.",
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
"shape": [],
"unit": "kelvin"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
"name": "coupling_constant",
"description": "The time constant for temperature coupling. Need to describe what this means for the various\nthermostat options...",
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
"shape": [],
"unit": "second"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
"name": "effective_mass",
"description": "The effective or fictitious mass of the temperature resevoir.",
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
"shape": [],
"unit": "kilogram"
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
"m_parent_index": 15,
"m_parent_sub_section": "section_definitions",
"name": "BarostatParameters",
"description": "Section containing the parameters pertaining to the barostat for a molecular dynamics run.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
"name": "barostat_type",
"description": "The name of the barostat used for temperature control. If skipped or an empty string is used, it\nmeans no barostat was applied.\n\nAllowed values are:\n\n| Barostat Name | Description |\n\n| ---------------------- | ----------------------------------------- |\n\n| `\"\"` | No thermostat |\n\n| `\"berendsen\"` | H. J. C. Berendsen, J. P. M. Postma,\nW. F. van Gunsteren, A. DiNola, and J. R. Haak, [J. Chem. Phys.\n**81**, 3684 (1984)](https://doi.org/10.1063/1.448118) |\n\n| `\"martyna_tuckerman_tobias_klein\"` | G.J. Martyna, M.E. Tuckerman, D.J. Tobias, and M.L. Klein,\n[Mol. Phys. **87**, 1117 (1996)](https://doi.org/10.1080/00268979600100761);\nM.E. Tuckerman, J. Alejandre, R. L\u00f3pez-Rend\u00f3n, A.L. Jochim, and G.J. Martyna,\n[J. Phys. A. **59**, 5629 (2006)](https://doi.org/10.1088/0305-4470/39/19/S18)|\n\n| `\"nose_hoover\"` | S. Nos\u00e9, [Mol. Phys. **52**, 255 (1984)]\n(https://doi.org/10.1080/00268978400101201); W.G. Hoover, [Phys. Rev. A\n**31**, 1695 (1985) |\n\n| `\"parrinello_rahman\"` | M. Parrinello and A. Rahman,\n[J. Appl. Phys. **52**, 7182 (1981)](https://doi.org/10.1063/1.328693);\nS. Nos\u00e9 and M.L. Klein, [Mol. Phys. **50**, 1055 (1983) |\n\n| `\"stochastic_cell_rescaling\"` | M. Bernetti and G. Bussi,\n[J. Chem. Phys. **153**, 114107 (2020)](https://doi.org/10.1063/1.2408420) |",
"type": {
"type_kind": "Enum",
"type_data": [
"berendsen",
"martyna_tuckerman_tobias_klein",
"nose_hoover",
"parrinello_rahman",
"stochastic_cell_rescaling"
]
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
"name": "coupling_type",
"description": "Describes the symmetry of pressure coupling. Specifics can be inferred from the `coupling constant`\n\n| Type | Description |\n\n| ---------------------- | ----------------------------------------- |\n\n| `isotropic` | Identical coupling in all directions. |\n\n| `semi_isotropic` | Identical coupling in 2 directions. |\n\n| `anisotropic` | General case. |",
"type": {
"type_kind": "Enum",
"type_data": [
"isotropic",
"semi_isotropic",
"anisotropic"
]
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
"name": "reference_pressure",
"description": "The target pressure for the simulation, stored in a 3x3 matrix, indicating the values for individual directions\nalong the diagonal, and coupling between directions on the off-diagonal.",
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
"shape": [
3,
3
],
"unit": "pascal"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
"name": "coupling_constant",
"description": "The time constants for pressure coupling, stored in a 3x3 matrix, indicating the values for individual directions\nalong the diagonal, and coupling between directions on the off-diagonal. 0 values along the off-diagonal\nindicate no-coupling between these directions.",
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
"shape": [
3,
3
],
"unit": "second"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
"m_parent_sub_section": "quantities",
"name": "compressibility",
"description": "An estimate of the system's compressibility, used for box rescaling, stored in a 3x3 matrix indicating the values for individual directions\nalong the diagonal, and coupling between directions on the off-diagonal. If None, it may indicate that these values\nare incorporated into the coupling_constant, or simply that the software used uses a fixed value that is not available in\nthe input/output files.",
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
"shape": [
3,
3
],
"unit": "1 / pascal"
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
"m_parent_index": 16,
"m_parent_sub_section": "section_definitions",
"name": "MolecularDynamicsMethod",
"base_sections": [
"/packages/18/section_definitions/0"
],
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
"name": "thermodynamic_ensemble",
"description": "The type of thermodynamic ensemble that was simulated.\n\nAllowed values are:\n\n| Thermodynamic Ensemble | Description |\n\n| ---------------------- | ----------------------------------------- |\n\n| `\"NVE\"` | Constant number of particles, volume, and energy |\n\n| `\"NVT\"` | Constant number of particles, volume, and temperature |\n\n| `\"NPT\"` | Constant number of particles, pressure, and temperature |\n\n| `\"NPH\"` | Constant number of particles, pressure, and enthalpy |",
"type": {
"type_kind": "Enum",
"type_data": [
"NVE",
"NVT",
"NPT",
"NPH"
]
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
"name": "integrator_type",
"description": "Name of the integrator.\n\nAllowed values are:\n\n| Integrator Name | Description |\n\n| ---------------------- | ----------------------------------------- |\n\n| `\"langevin_goga\"` | N. Goga, A. J. Rzepiela, A. H. de Vries,\nS. J. Marrink, and H. J. C. Berendsen, [J. Chem. Theory Comput. **8**, 3637 (2012)]\n(https://doi.org/10.1021/ct3000876) |\n\n| `\"langevin_schneider\"` | T. Schneider and E. Stoll,\n[Phys. Rev. B **17**, 1302](https://doi.org/10.1103/PhysRevB.17.1302) |\n\n| `\"leap_frog\"` | R.W. Hockney, S.P. Goel, and J. Eastwood,\n[J. Comp. Phys. **14**, 148 (1974)](https://doi.org/10.1016/0021-9991(74)90010-2) |\n\n| `\"velocity_verlet\"` | W.C. Swope, H.C. Andersen, P.H. Berens, and K.R. Wilson,\n[J. Chem. Phys. **76**, 637 (1982)](https://doi.org/10.1063/1.442716) |\n\n| `\"rRESPA_multitimescale\"` | M. Tuckerman, B. J. Berne, and G. J. Martyna\n[J. Chem. Phys. **97**, 1990 (1992)](https://doi.org/10.1063/1.463137) |",
"type": {
"type_kind": "Enum",
"type_data": [
"brownian",
"conjugant_gradient",
"langevin_goga",
"langevin_schneider",
"leap_frog",
"rRESPA_multitimescale",
"velocity_verlet"
]
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
"name": "integration_timestep",
"description": "The timestep at which the numerical integration is performed.",
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
"shape": [],
"unit": "second"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
"name": "n_steps",
"description": "Number of timesteps performed.",
"type": {
"type_kind": "python",
"type_data": "int"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
"m_parent_sub_section": "quantities",
"name": "coordinate_save_frequency",
"description": "The number of timesteps between saving the coordinates.",
"type": {
"type_kind": "python",
"type_data": "int"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 5,
"m_parent_sub_section": "quantities",
"name": "velocity_save_frequency",
"description": "The number of timesteps between saving the velocities.",
"type": {
"type_kind": "python",
"type_data": "int"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 6,
"m_parent_sub_section": "quantities",
"name": "force_save_frequency",
"description": "The number of timesteps between saving the forces.",
"type": {
"type_kind": "python",
"type_data": "int"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 7,
"m_parent_sub_section": "quantities",
"name": "thermodynamics_save_frequency",
"description": "The number of timesteps between saving the thermodynamic quantities.",
"description": "Generic section containing information regarding the values of an ensemble property.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
"name": "label",
"description": "Describes the atoms or molecule types involved in determining the property.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
"name": "n_bins",
"description": "Number of bins.",
"type": {
"type_kind": "python",
"type_data": "int"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
"name": "frame_start",
"description": "Trajectory frame number where the ensemble averaging starts.",
"type": {
"type_kind": "python",
"type_data": "int"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
"name": "frame_end",
"description": "Trajectory frame number where the ensemble averaging ends.",
"type": {
"type_kind": "python",
"type_data": "int"
},
"shape": []
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
"m_parent_index": 18,
"m_parent_sub_section": "section_definitions",
"name": "RadialDistributionFunctionValues",
"description": "Section containing information regarding the values of radial distribution functions (rdfs).",
"base_sections": [
"/packages/18/section_definitions/17"
],
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
"name": "bins",
"description": "Distances along which the rdf was calculated.",
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
"shape": [
"n_bins"
],
"unit": "meter"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
"name": "value",
"description": "Values of the property.",
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
"shape": [
"n_bins"
]
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
"m_parent_index": 19,
"m_parent_sub_section": "section_definitions",
"name": "EnsembleProperty",
"description": "Generic section containing information about a calculation of any static observable from a trajectory (i.e., from an ensemble average).",
"base_sections": [
"/packages/15/section_definitions/0"
],
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
"name": "type",
"description": "Describes if the observable is calculated at the molecular or atomic level.",
"type": {
"type_kind": "Enum",
"type_data": [
"molecular",
"atomic"
]
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
"name": "n_smooth",
"description": "Number of bins over which the running average was computed for\nthe observable `values'.",
"type": {
"type_kind": "python",
"type_data": "int"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
"name": "error_type",
"description": "Describes the type of error reported for this observable.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
"name": "n_variables",
"description": "Number of variables along which the property is determined.",
"type": {
"type_kind": "python",
"type_data": "int"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
"m_parent_sub_section": "quantities",
"name": "variables_name",
"description": "Name/description of the independent variables along which the observable is defined.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": [
"n_variables"
]
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
"m_parent_index": 20,
"m_parent_sub_section": "section_definitions",
"name": "RadialDistributionFunction",
"description": "Section containing information about the calculation of radial distribution functions (rdfs).",
"description": "Generic section containing information about a calculation of any observable defined and stored at each individual frame of a trajectory.",
"base_sections": [
"/packages/15/section_definitions/0"
],
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
"name": "type",
"description": "Describes if the observable is calculated at the molecular or atomic level.",
"type": {
"type_kind": "Enum",
"type_data": [
"molecular",
"atomic"
]
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
"name": "error_type",
"description": "Describes the type of error reported for this observable.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
"name": "label",
"description": "Describes the atoms or molecule types involved in determining the property.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
"name": "n_frames",
"description": "Number of frames for which the observable is stored.",
"type": {
"type_kind": "python",
"type_data": "int"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
"m_parent_sub_section": "quantities",
"name": "frames",
"description": "Frames for which the observable is stored.",
"type": {
"type_kind": "numpy",
"type_data": "int32"
},
"shape": [
"n_frames"
]
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 5,
"m_parent_sub_section": "quantities",
"name": "times",
"description": "Times for which the observable is stored.",
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
"shape": [
"n_frames"
],
"unit": "second"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 6,
"m_parent_sub_section": "quantities",
"name": "value",
"description": "Values of the property.",
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
"shape": [
"n_frames"
]
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 7,
"m_parent_sub_section": "quantities",
"name": "errors",
"description": "Error associated with the determination of the property.",
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
"shape": [
"*"
]
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
"m_parent_index": 22,
"m_parent_sub_section": "section_definitions",
"name": "RadiusOfGyration",
"description": "Section containing information about the calculation of radius of gyration (Rg).",
"base_sections": [
"/packages/18/section_definitions/21"
],
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
"name": "atomsgroup_ref",
"description": "References to the atoms_group section containing the molecule for which Rg was calculated.",
"type": {
"type_kind": "reference",
"type_data": "/packages/1/section_definitions/0"
},
"shape": [
1
]
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
"name": "value",
"description": "Values of the property.",
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
"shape": [
"n_frames"
],
"unit": "meter"
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
"m_parent_index": 23,
"m_parent_sub_section": "section_definitions",
"name": "DiffusionConstantValues",
"description": "Section containing information regarding the diffusion constants.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
"name": "value",
"description": "Values of the diffusion constants.",
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
"shape": [],
"unit": "meter ** 2 / second"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
"name": "error_type",
"description": "Describes the type of error reported for this observable.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
"name": "errors",
"description": "Error associated with the determination of the diffusion constant.",
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
"shape": [
"*"
]
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
"m_parent_index": 24,
"m_parent_sub_section": "section_definitions",
"name": "CorrelationFunctionValues",
"description": "Generic section containing information regarding the values of a correlation function.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
"name": "label",
"description": "Describes the atoms or molecule types involved in determining the property.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
"name": "n_times",
"description": "Number of times windows for the calculation of the correlation function.",
"type": {
"type_kind": "python",
"type_data": "int"
},
"shape": []
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
"m_parent_index": 25,
"m_parent_sub_section": "section_definitions",
"name": "MeanSquaredDisplacementValues",
"description": "Section containing information regarding the values of a mean squared displacements (msds).",
"base_sections": [
"/packages/18/section_definitions/24"
],
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
"name": "times",
"description": "Time windows used for the calculation of the msds.",
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
"shape": [
"n_times"
],
"unit": "second"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
"name": "value",
"description": "Msd values.",
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
"shape": [
"n_times"
],
"unit": "meter ** 2"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
"name": "errors",
"description": "Error associated with the determination of the msds.",
"description": "Section containing the information regarding the elastic strains.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
"name": "type",
"description": "Kind of strain diagram. Possible values are: energy; cross-validation (cross-\nvalidation error); d2E (second derivative of the energy wrt the strain)",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
"name": "n_eta",
"description": "Number of strain values used in the strain diagram",
"type": {
"type_kind": "numpy",
"type_data": "int32"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
"name": "n_deformations",
"description": "Number of deformations.",
"type": {
"type_kind": "numpy",
"type_data": "int32"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
"name": "value",
"description": "Values of the energy(units:J)/d2E(units:Pa)/cross-validation (depending on the\nvalue of strain_diagram_type)",
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
"shape": [
"n_deformations",
"n_eta"
]
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
"m_parent_sub_section": "quantities",
"name": "eta",
"description": "eta values used the strain diagrams",
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
"shape": [
"n_deformations",
"n_eta"
]
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 5,
"m_parent_sub_section": "quantities",
"name": "stress_voigt_component",
"description": "Voigt component corresponding to the strain diagram",
"type": {
"type_kind": "numpy",
"type_data": "int32"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 6,
"m_parent_sub_section": "quantities",
"name": "polynomial_fit_order",
"description": "Order of the polynomial fit",
"type": {
"type_kind": "numpy",
"type_data": "int32"
},
"shape": []
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
"m_parent_index": 34,
"m_parent_sub_section": "section_definitions",
"name": "ElasticMethod",
"base_sections": [
"/packages/18/section_definitions/0"
],
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
"name": "energy_stress_calculator",
"description": "Name of program used to calculate energy or stress.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
"name": "calculation_method",
"description": "Method used to calculate elastic constants, can either be energy or stress.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
"name": "elastic_constants_order",
"description": "Order of the calculated elastic constants.",
"type": {
"type_kind": "python",
"type_data": "int"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
"name": "fitting_error_maximum",
"description": "Maximum error in polynomial fit.",
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
"m_parent_sub_section": "quantities",
"name": "strain_maximum",
"description": "Maximum strain applied to crystal.",
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
"shape": []
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
"m_parent_index": 35,
"m_parent_sub_section": "section_definitions",
"name": "ElasticResults",
"base_sections": [
"/packages/18/section_definitions/5"
],
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
"name": "n_deformations",
"description": "Number of deformed structures used to calculate the elastic constants. This is\ndetermined by the symmetry of the crystal.",
"type": {
"type_kind": "numpy",
"type_data": "int32"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
"name": "deformation_types",
"description": "deformation types",
"type": {
"type_kind": "numpy",
"type_data": "str_"
},
"shape": [
"n_deformations",
6
]
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
"name": "n_strains",
"description": "number of equally spaced strains applied to each deformed structure, which are\ngenerated between the maximum negative strain and the maximum positive one.",
"type": {
"type_kind": "numpy",
"type_data": "int32"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
"name": "is_mechanically_stable",
"description": "Indicates if structure is mechanically stable from the calculated values of the\nelastic constants.",
"description": "Name of program used to calculate energy.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
"m_parent_index": 49,
"m_parent_sub_section": "section_definitions",
"name": "EOSFit",
"description": "Section containing results of an equation of state fit.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
"name": "function_name",
"description": "Specifies the function used to perform the fitting of the volume-energy data. Value\ncan be one of birch_euler, birch_lagrange, birch_murnaghan, mie_gruneisen,\nmurnaghan, pack_evans_james, poirier_tarantola, tait, vinet.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
"name": "fitted_energies",
"description": "Array of the fitted energies corresponding to each volume.",
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
"shape": [
"n_points"
],
"unit": "joule"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
"name": "bulk_modulus",
"description": "Calculated value of the bulk modulus by fitting the volume-energy data.",
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
"shape": [],
"unit": "pascal"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
"name": "bulk_modulus_derivative",
"description": "Calculated value of the pressure derivative of the bulk modulus.",
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
"m_parent_sub_section": "quantities",
"name": "equilibrium_volume",
"description": "Calculated value of the equilibrium volume by fitting the volume-energy data.",
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
"shape": [],
"unit": "meter ** 3"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 5,
"m_parent_sub_section": "quantities",
"name": "equilibrium_energy",
"description": "Calculated value of the equilibrium energy by fitting the volume-energy data.",
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
"shape": [],
"unit": "joule"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 6,
"m_parent_sub_section": "quantities",
"name": "rms_error",
"description": "Root-mean squared value of the error in the fitting.",
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
"shape": []
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
"m_parent_index": 50,
"m_parent_sub_section": "section_definitions",
"name": "EquationOfStateResults",
"base_sections": [
"/packages/18/section_definitions/1"
],
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
"name": "n_points",
"description": "Number of volume-energy pairs in data.",
"type": {
"type_kind": "numpy",
"type_data": "int32"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
"name": "volumes",
"description": "Array of volumes per atom for which the energies are evaluated.",
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
"shape": [
"n_points"
],
"unit": "meter ** 3"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
"name": "energies",
"description": "Array of energies corresponding to each volume.",
"description": "Section containing results of an interface (stacking fault, gamma surface, etc.) workflow.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
"name": "energy_extrinsic_stacking_fault",
"description": "Value of the relaxed extrinsic stacking fault energy per unit area.",
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
"shape": [],
"unit": "joule / meter ** 2"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
"name": "energy_intrinsic_stacking_fault",
"description": "Value of the relaxed intrinsic stacking fault energy per unit area.",
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
"shape": [],
"unit": "joule / meter ** 2"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
"name": "dimensionality",
"description": "Dimensionality of the property, i.e. 1 for stacking fault energy and 2 for gamma\nsurface.",
"type": {
"type_kind": "numpy",
"type_data": "int32"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
"name": "shift_direction",
"description": "shift direction of the two crystal parts to calculate the fault energy.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": [
"dimensionality"
]
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
"m_parent_sub_section": "quantities",
"name": "n_displacements",
"description": "Number of displacements in the shift to calculate the fault energy.",
"type": {
"type_kind": "numpy",
"type_data": "int32"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 5,
"m_parent_sub_section": "quantities",
"name": "displacement_fraction",
"description": "Relative displacements of the two crystal parts along the direction indicated by\nshift_direction.",
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
"shape": [
"dimensionality",
"n_displacements"
]
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 6,
"m_parent_sub_section": "quantities",
"name": "energy_fault_plane",
"description": "Value of the relaxed excess energy per unit area for each displacement.",
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
"shape": [
"n_displacements"
],
"unit": "joule / meter ** 2"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 7,
"m_parent_sub_section": "quantities",
"name": "gamma_surface",
"description": "Value of the gamma surface, i.e. the excess energy per unit area calculated for\neach displacement.",
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
"shape": [
"n_displacements",
"n_displacements"
],
"unit": "joule / meter ** 2"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 8,
"m_parent_sub_section": "quantities",
"name": "slip_fraction",
"description": "Relative displacement between two crystal parts where the energy is maximum.",
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 9,
"m_parent_sub_section": "quantities",
"name": "energy_unstable_stacking_fault",
"description": "Value of the relaxed unstable stacking fault energy per unit area.",
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
"shape": [],
"unit": "joule / meter ** 2"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 10,
"m_parent_sub_section": "quantities",
"name": "energy_unstable_twinning_fault",
"description": "Value of the relaxed unstable twinning energy per unit area.",
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
"shape": [],
"unit": "joule / meter ** 2"
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
"m_parent_index": 1,
"m_parent_sub_section": "section_definitions",
"name": "Raman",
"description": "Section containing results of a Raman workflow.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
"name": "n_modes",
"description": "Number of evaluated vibrational modes.",
"type": {
"type_kind": "numpy",
"type_data": "int32"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
"name": "n_atoms",
"description": "Number of atoms in the simulation cell.",
"type": {
"type_kind": "numpy",
"type_data": "int32"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
"name": "frequencies",
"description": "Calculated value of the Raman frequencies.",
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
"shape": [
"n_modes"
],
"unit": "1 / meter"
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
"m_parent_index": 2,
"m_parent_sub_section": "section_definitions",
"name": "MagneticOrdering",
"description": "Section containing results of a magnetic ordering workflow.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
"name": "n_structures",
"description": "Number of magnetic structures evaluated.",
"type": {
"type_kind": "numpy",
"type_data": "int32"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
"name": "n_atoms",
"description": "Number of atoms in the simulation cell.",
"type": {
"type_kind": "numpy",
"type_data": "int32"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
"name": "labels",
"description": "Labels corresponding to each magnetic structure.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": [
"n_structures"
]
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
"name": "energies",
"description": "Calculated value of the energies corresponding to each magnetic structure.",
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
"shape": [
"n_structures"
],
"unit": "joule"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
"m_parent_sub_section": "quantities",
"name": "magnetic_moments",
"description": "Resulting atomic magnetic moments corresponding to each magnetic structure.",
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
"shape": [
"n_structures",
"n_atoms"
],
"unit": "bohr_magneton"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 5,
"m_parent_sub_section": "quantities",
"name": "magnetic_deformations",
"description": "Average atomic displacements after relaxation with respect to the non-magnetic\ncase for each magnetic structure.",
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
"shape": [
"n_structures"
],
"unit": "meter"
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
"m_parent_index": 3,
"m_parent_sub_section": "section_definitions",
"name": "Adsorption",
"description": "Section containing results of a surface adsorption workflow.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
"name": "n_sites",
"description": "Number of sites for which the adsorption energy is evaluated.",
"type": {
"type_kind": "numpy",
"type_data": "int32"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
"name": "slab_miller_index",
"description": "Miller index of the slab.",
"type": {
"type_kind": "numpy",
"type_data": "int32"
},
"shape": [
3
]
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
"name": "slab",
"description": "Chemical formula of the slab.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
"name": "adsorbate",
"description": "Chemical formula of the adsorbate molecule.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
"m_parent_sub_section": "quantities",
"name": "adsorption_sites",
"description": "Coordinates of the adsorption sites corresponding to a minimum energy.",
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
"shape": [
"n_sites"
]
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 5,
"m_parent_sub_section": "quantities",
"name": "adsorption_energies",
"description": "Calculated value of the adsorption energy corresponding to each site.",
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
"shape": [
"n_sites"
],
"unit": "joule"
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
"m_parent_index": 4,
"m_parent_sub_section": "section_definitions",
"name": "ConvexHull",
"description": "Section containing results of a convex hull workflow.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
"name": "n_elements",
"description": "Number of elements for which the thermal stability is evaluated. This represents\nthe dimensionality of the convex hull.",
"type": {
"type_kind": "numpy",
"type_data": "int32"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
"name": "n_points",
"description": "Number of points for which the energies are evaluated.",
"type": {
"type_kind": "numpy",
"type_data": "int32"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
"name": "compositions",
"description": "Normalized composition of the elements corresponding to each point for which the\nenergies are evaluated.",
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
"shape": [
"n_points",
"n_elements"
]
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
"name": "references",
"description": "Specifies the reference structure for each element.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": [
"n_elements"
]
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
"m_parent_sub_section": "quantities",
"name": "energy_of_formation",
"description": "Values of the heat of formation corresponding to each point.",
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
"shape": [
"n_points"
],
"unit": "joule"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 5,
"m_parent_sub_section": "quantities",
"name": "energy_hulll",
"description": "Values of the energy above the convex hull corresponding to each point.",
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
"shape": [
"n_points"
],
"unit": "joule"
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
"m_parent_index": 5,
"m_parent_sub_section": "section_definitions",
"name": "NudgedElasticBand",
"description": "Section containing results of a nudged-elastic band workflow.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
"name": "method",
"description": "Specifies the method used in calculating the minumum energy path. Can be one of\nstandard, improved_tangeant, full_spring_force, spline_interpolation, string.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
"name": "climbing_image",
"description": "Indicates if climbing image is used.",
"type": {
"type_kind": "python",
"type_data": "bool"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
"name": "solid_state",
"description": "Indicates if solid state nudged-elastic band calculation is performed.",
"type": {
"type_kind": "python",
"type_data": "bool"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
"name": "optimizer",
"description": "Specifies the method used in energy minimization.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
"m_parent_sub_section": "quantities",
"name": "n_images",
"description": "Number of images used in the calculation.",
"type": {
"type_kind": "numpy",
"type_data": "int32"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 5,
"m_parent_sub_section": "quantities",
"name": "spring_constants",
"description": "Spring constants for each spring.",
"name": "spring_constants",
"description": "Spring constants for each spring.",
"description": "All metainfo definitions can be put into one or more `categories`.\nCategories allow to organize the definitions themselves. It is different from\nsections, which organize the data (e.g. quantity values) and not the definitions\nof data (e.g. quantities definitions). See :ref:`metainfo-categories` for more\ndetails.",
"type": {
"type_kind": "reference",
"type_data": "/packages/22/section_definitions/5"
"type_data": "/packages/21/section_definitions/5"
},
"shape": [
"0..*"
...
...
@@ -71291,7 +67997,7 @@ window.nomadArtifacts = {
"m_parent_sub_section": "sub_sections",
"name": "attributes",
"description": "The attributes that can further qualify property values.",
"description": "Attributes can be used to qualify all properties (subsections and quantities) with simple scalar values.",
"base_sections": [
"/packages/22/section_definitions/0"
"/packages/21/section_definitions/0"
],
"constraints": [
"is_primitive"
...
...
@@ -71343,7 +68049,7 @@ window.nomadArtifacts = {
"name": "Property",
"description": "A common base-class for section properties: subsections and quantities.",
"base_sections": [
"/packages/22/section_definitions/0"
"/packages/21/section_definitions/0"
]
},
{
...
...
@@ -71353,7 +68059,7 @@ window.nomadArtifacts = {
"name": "Section",
"description": "Instances of the class :class:`Section` are created by writing Python classes that extend :class:`MSection` like this:\n\n.. code-block:: python\n\n class SectionName(BaseSection):\n ''' Section description '''\n m_def = Section(**section_attributes)\n\n quantity_name = Quantity(**quantity_attributes)\n sub_section_name = SubSection(**sub_section_attributes)\n\nWe call such classes *section classes*. They are not the *section definition*, but just\nrepresentation of it in Python syntax. The *section definition* (in instance of :class:`Section`)\nwill be created for each of these classes and stored in the ``m_def`` property. See\n:ref:`metainfo-reflection` for more details.\n\nMost of the attributes for a :class:`Section` instance will be set automatically from\nthe section class:",
"description": "Packages organize metainfo definitions alongside Python modules Each Python module with metainfo Definition (explicitly or implicitly) has a member\n``m_package`` with an instance of this class. Definitions (categories, sections) in\nPython modules are automatically added to the module's :class:`Package`.\nPackages are not nested and rather have the fully qualified Python module name as\nname.\n\nThis allows to inspect all definitions in a Python module and automatically puts\nmodule name and docstring as :class:`Package` name and description.\n\nBesides the regular :class:`Definition` attributes, packages can have the following\nattributes:",
"description": "Categories allow to organize metainfo definitions (not metainfo data like sections do) Each definition, including categories themselves, can belong to a set of categories.\nCategories therefore form a hierarchy of concepts that definitions can belong to, i.e.\nthey form a `is a` relationship.",
"base_sections": [
"/packages/22/section_definitions/0"
"/packages/21/section_definitions/0"
]
},
{
...
...
@@ -71690,7 +68396,7 @@ window.nomadArtifacts = {
"name": "Quantity",
"description": "To define quantities, instantiate :class:`Quantity` as a class attribute values in a `section classes`. The name of a quantity is automatically taken from its `section class`\nattribute. You can provide all other attributes to the constructor with keyword arguments\n\nSee :ref:`metainfo-sections` to learn about `section classes`.\nIn Python terms, ``Quantity`` is a descriptor. Descriptors define how to get and\nset attributes in a Python object. This allows us to use sections like regular\nPython objects and quantity like regular Python attributes.\n\nEach quantity must define a basic data type and a shape. The values of a quantity must\nfulfil the given type. The default shape is a single value. Quantities can also have\nphysical units. Units are applied to all values.",
"base_sections": [
"/packages/22/section_definitions/2"
"/packages/21/section_definitions/2"
],
"constraints": [
"dimensions",
...
...
@@ -71842,7 +68548,7 @@ window.nomadArtifacts = {
"name": "SubSection",
"description": "Like quantities, subsections are defined in a `section class` as attributes of this class. Unlike quantities, each subsection definition becomes a property of\nthe corresponding `section definition` (parent). A subsection definition references\nanother `section definition` as the subsection (child). As a consequence, parent\n`section instances` can contain child `section instances` as subsections.\n\nContrary to the old NOMAD metainfo, we distinguish between subsection the section\nand subsection the property. This allows to use on child `section definition` as\nsubsection of many parent `section definitions`.",
"tableOfFiles": "|Input Filename| Description|\n|--- | --- |\n|`vasprun.xml` | **Mainfile** in plain-text (structured) XML format |\n|`OUTCAR` | plain-text (semi-structured) file, VAPS's detailed output. Read by NOMAD only as fallback to parse `outcar` data |\n"
Amir Golparvar authored