Schemas for Material Properties¶
We present throughout this page a list of JSON schemas and example representations concerning properties. The reader is referred to their respective documentation pages, accessible by clicking the headers below, for a review of their underlying physical significance.
Scalar Properties¶
Total Energy¶
Total energy contains the total energy of the unit cell.
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 | { "schemaId": "properties-directory-scalar-total-energy", "allOf": [ { "required": [ "name", "units" ], "schemaId": "core-reusable-energy", "allOf": [ { "schemaId": "core-primitive-scalar", "required": [ "value" ], "type": "object", "properties": { "value": { "type": "number" } }, "title": "scalar schema" } ], "properties": { "units": { "anyOf": [ { "enum": [ "kJ/mol", "eV", "J/mol", "hartree", "cm-1", "rydberg", "eV/atom" ] }, { "enum": [ "eV/A^2" ] } ] }, "name": { "type": "string" } }, "title": "energy schema" } ], "properties": { "name": { "enum": [ "total_energy" ] } }, "$schema": "http://json-schema.org/draft-04/schema#", "title": "total energy schema" } |
1 2 3 4 5 | { "units": "eV", "name": "total_energy", "value": -123.43573079 } |
Zero Point Energy¶
Some residual thermal vibrational energy is left at zero temperature due to quantum effects, and is referred to as Zero Point Energy.
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 | { "schemaId": "properties-directory-scalar-zero-point-energy", "allOf": [ { "required": [ "name", "units" ], "schemaId": "core-reusable-energy", "allOf": [ { "schemaId": "core-primitive-scalar", "required": [ "value" ], "type": "object", "properties": { "value": { "type": "number" } }, "title": "scalar schema" } ], "properties": { "units": { "anyOf": [ { "enum": [ "kJ/mol", "eV", "J/mol", "hartree", "cm-1", "rydberg", "eV/atom" ] }, { "enum": [ "eV/A^2" ] } ] }, "name": { "type": "string" } }, "title": "energy schema" } ], "properties": { "name": { "enum": [ "zero_point_energy" ] } }, "$schema": "http://json-schema.org/draft-04/schema#", "title": "zero point energy schema" } |
1 2 3 4 5 | { "units": "eV", "name": "zero_point_energy", "value": -123.43573079 } |
Fermi Energy¶
The Fermi energy marks the highest occupied energy level in a solid.
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 | { "schemaId": "properties-directory-scalar-fermi-energy", "allOf": [ { "required": [ "name", "units" ], "schemaId": "core-reusable-energy", "allOf": [ { "schemaId": "core-primitive-scalar", "required": [ "value" ], "type": "object", "properties": { "value": { "type": "number" } }, "title": "scalar schema" } ], "properties": { "units": { "anyOf": [ { "enum": [ "kJ/mol", "eV", "J/mol", "hartree", "cm-1", "rydberg", "eV/atom" ] }, { "enum": [ "eV/A^2" ] } ] }, "name": { "type": "string" } }, "title": "energy schema" } ], "properties": { "name": { "enum": [ "fermi_energy" ] } }, "$schema": "http://json-schema.org/draft-04/schema#", "title": "fermi energy schema" } |
1 2 3 4 5 | { "units": "eV", "name": "fermi_energy", "value": -1.2 } |
Total Energy Contributions¶
Total energy contributions contains information about the components in the total energy of the unit cell. The contributions available will depend on the type of method and software used.
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 | { "schemaId": "properties-directory-non-scalar-total-energy-contributions", "type": "object", "$schema": "http://json-schema.org/draft-04/schema#", "properties": { "PAWDoubleCounting2": { "properties": { "name": { "enum": [ "PAW_double-counting_correction_2" ] } }, "description": "double counting correction 2", "allOf": [ { "schemaId": "core-primitive-scalar", "required": [ "value" ], "type": "object", "properties": { "value": { "type": "number" } }, "title": "scalar schema" } ] }, "PAWDoubleCounting3": { "properties": { "name": { "enum": [ "PAW_double-counting_correction_3" ] } }, "description": "double counting correction 3", "allOf": [ { "schemaId": "core-primitive-scalar", "required": [ "value" ], "type": "object", "properties": { "value": { "type": "number" } }, "title": "scalar schema" } ] }, "harrisFoulkes": { "properties": { "name": { "enum": [ "harris_foulkes" ] } }, "description": "non self-consitent energy based on an input charge density", "allOf": [ { "schemaId": "core-primitive-scalar", "required": [ "value" ], "type": "object", "properties": { "value": { "type": "number" } }, "title": "scalar schema" } ] }, "ewald": { "properties": { "name": { "enum": [ "ewald" ] } }, "description": "summation of interaction energies at long length scales due to coloumbic interactions", "allOf": [ { "schemaId": "core-primitive-scalar", "required": [ "value" ], "type": "object", "properties": { "value": { "type": "number" } }, "title": "scalar schema" } ] }, "hartreeFock": { "properties": { "name": { "enum": [ "hartree_fock" ] } }, "description": "hartree-fock contribution", "allOf": [ { "schemaId": "core-primitive-scalar", "required": [ "value" ], "type": "object", "properties": { "value": { "type": "number" } }, "title": "scalar schema" } ] }, "exchange": { "properties": { "name": { "enum": [ "exchange" ] } }, "description": "exchange energy", "allOf": [ { "schemaId": "core-primitive-scalar", "required": [ "value" ], "type": "object", "properties": { "value": { "type": "number" } }, "title": "scalar schema" } ] }, "alphaZ": { "properties": { "name": { "enum": [ "alphaZ" ] } }, "description": "divergent electrostatic ion interaction in compensating electron gas", "allOf": [ { "schemaId": "core-primitive-scalar", "required": [ "value" ], "type": "object", "properties": { "value": { "type": "number" } }, "title": "scalar schema" } ] }, "oneElectron": { "properties": { "name": { "enum": [ "one_electron" ] } }, "description": "kinetic + pseudopotential energy", "allOf": [ { "schemaId": "core-primitive-scalar", "required": [ "value" ], "type": "object", "properties": { "value": { "type": "number" } }, "title": "scalar schema" } ] }, "atomicEnergy": { "properties": { "name": { "enum": [ "atomic_energy" ] } }, "description": "kinetic energy of wavefunctions in the atomic limit", "allOf": [ { "schemaId": "core-primitive-scalar", "required": [ "value" ], "type": "object", "properties": { "value": { "type": "number" } }, "title": "scalar schema" } ] }, "units": { "enum": [ "kJ/mol", "eV", "J/mol", "hartree", "cm-1", "rydberg", "eV/atom" ] }, "eigenvalues": { "properties": { "name": { "enum": [ "eigenvalues" ] } }, "description": "sum of one electron energies of kinetic, electrostatic, and exchange correlation", "allOf": [ { "schemaId": "core-primitive-scalar", "required": [ "value" ], "type": "object", "properties": { "value": { "type": "number" } }, "title": "scalar schema" } ] }, "hartree": { "properties": { "name": { "enum": [ "hartree" ] } }, "description": "energy due to coulomb potential", "allOf": [ { "schemaId": "core-primitive-scalar", "required": [ "value" ], "type": "object", "properties": { "value": { "type": "number" } }, "title": "scalar schema" } ] }, "temperatureEntropy": { "properties": { "name": { "enum": [ "temperature_entropy" ] } }, "description": "product of temperature and configurational entropy", "allOf": [ { "schemaId": "core-primitive-scalar", "required": [ "value" ], "type": "object", "properties": { "value": { "type": "number" } }, "title": "scalar schema" } ] }, "exchangeCorrelation": { "properties": { "name": { "enum": [ "exchange_correlation" ] } }, "description": "exchange and correlation energy per particle", "allOf": [ { "schemaId": "core-primitive-scalar", "required": [ "value" ], "type": "object", "properties": { "value": { "type": "number" } }, "title": "scalar schema" } ] }, "name": { "enum": [ "total_energy_contributions" ] } }, "title": "total energy contributions schema" } |
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 | { "PAWDoubleCounting2": { "name": "PAW_double-counting_correction_2", "value": 12658.30538857 }, "PAWDoubleCounting3": { "name": "PAW_double-counting_correction_3", "value": -12074.85364512 }, "ewald": { "name": "ewald", "value": 128376.45871064 }, "name": "total_energy_contributions", "exchange": { "name": "exchange", "value": 0 }, "alphaZ": { "name": "alphaZ", "value": 1056.91493097 }, "atomicEnergy": { "name": "atomic_energy", "value": 15740.5725788 }, "units": "eV", "eigenvalues": { "name": "eigenvalues", "value": -577.80127102 }, "hartree": { "name": "hartree", "value": -145344.66902862 }, "temperatureEntropy": { "name": "temperature_entropy", "value": -0.00032545 }, "exchangeCorrelation": { "name": "exchange_correlation", "value": 41.63693035 } } |
Formation Energy¶
The Formation energy represents the energy required to create a defect in an otherwise perfect solid structure.
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 | { "schemaId": "properties-directory-scalar-formation-energy", "allOf": [ { "required": [ "name", "units" ], "schemaId": "core-reusable-energy", "allOf": [ { "schemaId": "core-primitive-scalar", "required": [ "value" ], "type": "object", "properties": { "value": { "type": "number" } }, "title": "scalar schema" } ], "properties": { "units": { "anyOf": [ { "enum": [ "kJ/mol", "eV", "J/mol", "hartree", "cm-1", "rydberg", "eV/atom" ] }, { "enum": [ "eV/A^2" ] } ] }, "name": { "type": "string" } }, "title": "energy schema" } ], "properties": { "name": { "enum": [ "formation_energy" ] } }, "$schema": "http://json-schema.org/draft-04/schema#", "title": "formation energy schema" } |
1 2 3 4 5 | { "units": "eV", "name": "formation_energy", "value": -123.43573079 } |
Surface Energy¶
The energy of a surface can also be computed.
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 | { "schemaId": "properties-directory-scalar-surface-energy", "allOf": [ { "required": [ "name", "units" ], "schemaId": "core-reusable-energy", "allOf": [ { "schemaId": "core-primitive-scalar", "required": [ "value" ], "type": "object", "properties": { "value": { "type": "number" } }, "title": "scalar schema" } ], "properties": { "units": { "anyOf": [ { "enum": [ "kJ/mol", "eV", "J/mol", "hartree", "cm-1", "rydberg", "eV/atom" ] }, { "enum": [ "eV/A^2" ] } ] }, "name": { "type": "string" } }, "title": "energy schema" } ], "properties": { "name": { "enum": [ "surface_energy" ] } }, "$schema": "http://json-schema.org/draft-04/schema#", "title": "surface energy schema" } |
1 2 3 4 5 | { "units": "eV/A^2", "name": "surface_energy", "value": 0.02 } |
Pressure¶
Pressure contains the average internal pressure of the unit cell.
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 | { "description": "average pressure in unit cell", "allOf": [ { "schemaId": "core-primitive-scalar", "required": [ "value" ], "type": "object", "properties": { "value": { "type": "number" } }, "title": "scalar schema" } ], "schemaId": "properties-directory-scalar-pressure", "title": "pressure", "$schema": "http://json-schema.org/draft-04/schema#", "properties": { "units": { "enum": [ "kbar", "pa" ] }, "name": { "enum": [ "pressure" ] } } } |
1 2 3 4 5 | { "units": "kbar", "name": "pressure", "value": -27.345 } |
Total Force¶
This is the total average force present within the crystal structure.
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 | { "schemaId": "properties-directory-scalar-total-force", "allOf": [ { "schemaId": "core-primitive-scalar", "required": [ "value" ], "type": "object", "properties": { "value": { "type": "number" } }, "title": "scalar schema" } ], "properties": { "units": { "enum": [ "eV/bohr", "eV/angstrom", "rydberg/a.u.", "newton", "kg*m/s^2", "eV/a.u." ] }, "name": { "enum": [ "total_force" ] } }, "$schema": "http://json-schema.org/draft-04/schema#", "title": "total forces schema" } |
1 2 3 4 5 | { "units": "eV/angstrom", "name": "total_force", "value": 1e-06 } |
Non-Scalar Properties¶
Bandstructure¶
Band structure shows the energy of electronic states (bands) as a function of k-point position throughout the cell.
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 | { "schemaId": "properties-directory-non-scalar-band-structure", "allOf": [ { "required": [ "xAxis", "yAxis" ], "schemaId": "core-abstract-2d-plot", "allOf": [ { "schemaId": "core-abstract-2d-data", "required": [ "xDataArray", "yDataSeries" ], "type": "object", "properties": { "xDataArray": { "type": "array", "description": "array containing values of x Axis" }, "yDataSeries": { "items": { "minItems": 1, "items": { "type": [ "number", "string" ] }, "type": "array" }, "schemaId": "core-primitive-1d-data-series", "type": "array", "title": "1 dimension data series schema" } }, "title": "2 dimension data schema" } ], "properties": { "legend": { "minItems": 1, "type": "array", "description": "Legend of y Axis data series" }, "xAxis": { "schemaId": "core-primitive-axis", "required": [ "label" ], "properties": { "units": { "type": "string", "description": "units for an axis" }, "label": { "type": "string", "description": "label of an axis object" } }, "description": "x Axis object", "title": "axis schema" }, "yAxis": { "schemaId": "core-primitive-axis", "required": [ "label" ], "properties": { "units": { "type": "string", "description": "units for an axis" }, "label": { "type": "string", "description": "label of an axis object" } }, "description": "y Axis object", "title": "axis schema" } }, "title": "2 dimension plot schema" } ], "properties": { "spin": { "items": { "enum": [ 0.5, -0.5 ], "type": "number" }, "type": "array", "description": "spin of each band" }, "name": { "enum": [ "band_structure" ] }, "xAxis": { "properties": { "units": { "enum": [ "km", "m", "pm", "nm", "angstrom", "a.u.", "bohr", "fractional", "crystal", "cartesian", "alat" ] }, "label": { "enum": [ "kpoints" ] } } }, "yAxis": { "properties": { "units": { "enum": [ "kJ/mol", "eV", "J/mol", "hartree", "cm-1", "rydberg", "eV/atom" ] }, "label": { "enum": [ "energy" ] } } } }, "$schema": "http://json-schema.org/draft-04/schema#", "title": "band structure schema" } |
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 | { "yDataSeries": [ [ 12.1, 12.5 ], [ 11.1, 11.5 ], [ 10.1, 10.5 ], [ 9.5, 8.5 ] ], "yAxis": { "units": "eV", "label": "energy" }, "xDataArray": [ [ 0, 0, 0 ], [ 0.5, 0.5, 0.5 ] ], "xAxis": { "units": "crystal", "label": "kpoints" }, "spin": [ 0.5, 0.5, 0.5, 0.5 ], "name": "band_structure" } |
Band Gaps¶
Band gap is the difference in energy from the highest occupied electronic state (Fermi energy at 0K) to the lowest unoccupied state.
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 | { "description": "contains band gap values", "title": "band gaps schema", "schemaId": "properties-directory-non-scalar-band-gaps", "required": [ "name" ], "$schema": "http://json-schema.org/draft-04/schema#", "properties": { "eigenvalues": { "items": { "properties": { "kpoint": { "title": "array of 3 number elements schema", "minItems": 3, "items": { "type": "number" }, "schemaId": "core-primitive-array-of-3-numbers", "maxItems": 3, "type": "array" }, "weight": { "type": "number" }, "eigenvalues": { "items": { "properties": { "energies": { "type": "array" }, "spin": { "type": "number" }, "occupations": { "type": "array" } } }, "type": "array" } } }, "type": "array" }, "values": { "items": { "required": [ "type" ], "schemaId": "core-reusable-band-gap", "allOf": [ { "schemaId": "core-primitive-scalar", "required": [ "value" ], "type": "object", "properties": { "value": { "type": "number" } }, "title": "scalar schema" } ], "properties": { "units": { "enum": [ "kJ/mol", "eV", "J/mol", "hartree", "cm-1", "rydberg", "eV/atom" ] }, "kpointConduction": { "description": "kpoint inside conduction band in crystal coordinates", "title": "array of 3 number elements schema", "minItems": 3, "items": { "type": "number" }, "schemaId": "core-primitive-array-of-3-numbers", "maxItems": 3, "type": "array" }, "kpointValence": { "description": "kpoint inside valence band in crystal coordinates", "title": "array of 3 number elements schema", "minItems": 3, "items": { "type": "number" }, "schemaId": "core-primitive-array-of-3-numbers", "maxItems": 3, "type": "array" }, "type": { "enum": [ "direct", "indirect" ], "type": "string" } }, "title": "band gap schema" }, "type": "array" }, "name": { "enum": [ "band_gaps" ] } } } |
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 | { "values": [ { "units": "rydberg", "kpointConduction": [ 0, 0, 0 ], "kpointValence": [ 0, 0, 0 ], "value": 0.0947, "type": "direct" }, { "units": "rydberg", "type": "indirect", "value": 0.0 } ], "name": "band_gaps" } |
Electronic Density of States¶
Density of states contains information on the number of electronic states as a function of energy. It may include the atom resolved partial density of states and electron states in some cases. In addition it may also contain information about each atom’s spin state as well.
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 | { "allOf": [ { "required": [ "xAxis", "yAxis" ], "schemaId": "core-abstract-2d-plot", "allOf": [ { "schemaId": "core-abstract-2d-data", "required": [ "xDataArray", "yDataSeries" ], "type": "object", "properties": { "xDataArray": { "type": "array", "description": "array containing values of x Axis" }, "yDataSeries": { "items": { "minItems": 1, "items": { "type": [ "number", "string" ] }, "type": "array" }, "schemaId": "core-primitive-1d-data-series", "type": "array", "title": "1 dimension data series schema" } }, "title": "2 dimension data schema" } ], "properties": { "legend": { "minItems": 1, "type": "array", "description": "Legend of y Axis data series" }, "xAxis": { "schemaId": "core-primitive-axis", "required": [ "label" ], "properties": { "units": { "type": "string", "description": "units for an axis" }, "label": { "type": "string", "description": "label of an axis object" } }, "description": "x Axis object", "title": "axis schema" }, "yAxis": { "schemaId": "core-primitive-axis", "required": [ "label" ], "properties": { "units": { "type": "string", "description": "units for an axis" }, "label": { "type": "string", "description": "label of an axis object" } }, "description": "y Axis object", "title": "axis schema" } }, "title": "2 dimension plot schema" } ], "schemaId": "properties-directory-non-scalar-density-of-states", "title": "density of states schema", "$schema": "http://json-schema.org/draft-04/schema#", "type": "object", "properties": { "legend": { "items": { "type": "object", "properties": { "index": { "type": "integer", "description": "index inside sub-array of atoms of the same element type" }, "electronicState": { "pattern": "^([1-5]{1})?(s|p|d|f|g).*$", "type": "string", "description": "electronic character and shell of PDOS, such as `1s` or `s`, or `total`" }, "spin": { "enum": [ 0.5, -0.5 ], "type": "number", "description": "spin of the electronic state" }, "element": { "type": "string", "description": "chemical element" } } } }, "name": { "enum": [ "density_of_states" ] }, "xAxis": { "properties": { "units": { "enum": [ "kJ/mol", "eV", "J/mol", "hartree", "cm-1", "rydberg", "eV/atom" ] }, "label": { "enum": [ "energy" ] } } }, "yAxis": { "properties": { "units": { "enum": [ "states/unitcell" ] }, "label": { "enum": [ "density of states" ] } } } } } |
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 | { "yDataSeries": [ [ 12.1, 12.5 ], [ 11.1, 11.5 ], [ 10.1, 10.5 ], [ 9.5, 8.5 ] ], "yAxis": { "units": "states/unitcell", "label": "density of states" }, "name": "density_of_states", "xAxis": { "units": "eV", "label": "energy" }, "legend": [ { "index": 1, "electronicState": "2s", "spin": 0.5, "element": "C" }, { "index": 2, "electronicState": "2p", "spin": 0.5, "element": "C" } ], "xDataArray": [ [ 0, 0, 0 ], [ 0.5, 0.5, 0.5 ] ] } |
File Content¶
Tags a file for display on the results tab of the web-app.
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 | { "allof": [ { "schemaId": "reusable-file-metadata", "properties": { "basename": { "type": "string", "description": "Basename of the file" }, "pathname": { "type": "string", "description": "Relative path to the directory that contains the file." }, "filetype": { "type": "string", "description": "What kind of file this is, e.g. image / text" } }, "title": "file_metadata" } ], "schemaId": "properties-directory-file-content", "required": [ "name", "objectData" ], "title": "file_content", "$schema": "http://json-schema.org/draft-04/schema#", "properties": { "filetype": { "enum": [ "image", "text", "csv" ], "type": "string", "description": "What kind of file this is, e.g. image / text" }, "name": { "enum": [ "file_content" ] }, "objectData": { "schemaId": "object-storage-container-data", "required": [ "CONTAINER", "NAME", "PROVIDER", "REGION" ], "properties": { "CONTAINER": { "type": "string", "description": "Object storage container for the file" }, "NAME": { "type": "string", "description": "Name of the file inside the object storage bucket" }, "TIMESTAMP": { "type": "string", "description": "Unix timestamp showing when the file was last modified" }, "REGION": { "type": "string", "description": "Region for the object container specified in Container" }, "PROVIDER": { "type": "string", "description": "Object storage provider" }, "SIZE": { "type": "integer", "description": "Size of the file in bytes" } }, "title": "Object Storage Container Data" } } } |
1 2 3 4 5 6 7 8 9 10 11 12 13 | { "basename": "my_json.json", "objectData": { "CONTAINER": "production-20160630-cluster-001", "NAME": "/cluster-001-home/jrd101/data/jrd101-default/kernel-train-Cxmkj97aXKZeaRZov/Cxmkj97aXKZeaRZov.json", "TIMESTAMP": "1614217411", "REGION": "us-east-1", "PROVIDER": "aws", "SIZE": 6582 }, "name": "file_content", "filetype": "text" } |
Reaction Energy Profile¶
The energy profile of a chemical reaction is a representation of its energetic pathway, followed by the reactants as they are transformed into products.
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 | { "schemaId": "properties-directory-non-scalar-reaction-energy-profile", "allOf": [ { "required": [ "xAxis", "yAxis" ], "schemaId": "core-abstract-2d-plot", "allOf": [ { "schemaId": "core-abstract-2d-data", "required": [ "xDataArray", "yDataSeries" ], "type": "object", "properties": { "xDataArray": { "type": "array", "description": "array containing values of x Axis" }, "yDataSeries": { "items": { "minItems": 1, "items": { "type": [ "number", "string" ] }, "type": "array" }, "schemaId": "core-primitive-1d-data-series", "type": "array", "title": "1 dimension data series schema" } }, "title": "2 dimension data schema" } ], "properties": { "legend": { "minItems": 1, "type": "array", "description": "Legend of y Axis data series" }, "xAxis": { "schemaId": "core-primitive-axis", "required": [ "label" ], "properties": { "units": { "type": "string", "description": "units for an axis" }, "label": { "type": "string", "description": "label of an axis object" } }, "description": "x Axis object", "title": "axis schema" }, "yAxis": { "schemaId": "core-primitive-axis", "required": [ "label" ], "properties": { "units": { "type": "string", "description": "units for an axis" }, "label": { "type": "string", "description": "label of an axis object" } }, "description": "y Axis object", "title": "axis schema" } }, "title": "2 dimension plot schema" } ], "properties": { "name": { "enum": [ "reaction_energy_profile" ] }, "xAxis": { "properties": { "label": { "enum": [ "reaction coordinate" ] } } }, "yAxis": { "properties": { "units": { "enum": [ "kJ/mol", "eV", "J/mol", "hartree", "cm-1", "rydberg", "eV/atom" ] }, "label": { "enum": [ "energy" ] } } } }, "$schema": "http://json-schema.org/draft-04/schema#", "title": "reaction energy profile schema" } |
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 | { "yDataSeries": [ [ 0.0, 0.0336637211, 0.1282952413, 0.2032895454, 0.1282953846, 0.0336637671, -5.3e-09 ] ], "yAxis": { "units": "eV", "label": "energy" }, "name": "reaction_energy_profile", "xAxis": { "label": "reaction coordinate" }, "xDataArray": [ 0.0, 0.1932731666, 0.3596118308, 0.4999998753, 0.640387977, 0.8067267116, 1.0 ] } |
Reaction Energy Barrier¶
The Reaction Energy Barrier marks the highest energy state encountered during the course of the progress of a chemical reaction.
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 | { "schemaId": "properties-directory-scalar-reaction-energy-barrier", "allOf": [ { "required": [ "name", "units" ], "schemaId": "core-reusable-energy", "allOf": [ { "schemaId": "core-primitive-scalar", "required": [ "value" ], "type": "object", "properties": { "value": { "type": "number" } }, "title": "scalar schema" } ], "properties": { "units": { "anyOf": [ { "enum": [ "kJ/mol", "eV", "J/mol", "hartree", "cm-1", "rydberg", "eV/atom" ] }, { "enum": [ "eV/A^2" ] } ] }, "name": { "type": "string" } }, "title": "energy schema" } ], "properties": { "name": { "enum": [ "reaction_energy_barrier" ] } }, "$schema": "http://json-schema.org/draft-04/schema#", "title": "reaction energy barrier schema" } |
1 2 3 4 5 | { "units": "eV", "name": "reaction_energy_barrier", "value": -123.43573079 } |
Phonon Dispersions¶
Lattice vibrations can be plotted in the form of phonon frequency dispersion plots across the reciprocal k-space of the crystal structure.
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 | { "schemaId": "properties-directory-non-scalar-phonon-dispersions", "allOf": [ { "required": [ "xAxis", "yAxis" ], "schemaId": "core-abstract-2d-plot", "allOf": [ { "schemaId": "core-abstract-2d-data", "required": [ "xDataArray", "yDataSeries" ], "type": "object", "properties": { "xDataArray": { "type": "array", "description": "array containing values of x Axis" }, "yDataSeries": { "items": { "minItems": 1, "items": { "type": [ "number", "string" ] }, "type": "array" }, "schemaId": "core-primitive-1d-data-series", "type": "array", "title": "1 dimension data series schema" } }, "title": "2 dimension data schema" } ], "properties": { "legend": { "minItems": 1, "type": "array", "description": "Legend of y Axis data series" }, "xAxis": { "schemaId": "core-primitive-axis", "required": [ "label" ], "properties": { "units": { "type": "string", "description": "units for an axis" }, "label": { "type": "string", "description": "label of an axis object" } }, "description": "x Axis object", "title": "axis schema" }, "yAxis": { "schemaId": "core-primitive-axis", "required": [ "label" ], "properties": { "units": { "type": "string", "description": "units for an axis" }, "label": { "type": "string", "description": "label of an axis object" } }, "description": "y Axis object", "title": "axis schema" } }, "title": "2 dimension plot schema" } ], "properties": { "name": { "enum": [ "phonon_dispersions" ] }, "xAxis": { "properties": { "units": { "enum": [ "km", "m", "pm", "nm", "angstrom", "a.u.", "bohr", "fractional", "crystal", "cartesian", "alat" ] }, "label": { "enum": [ "qpoints" ] } } }, "yAxis": { "properties": { "units": { "enum": [ "cm-1", "THz", "meV" ] }, "label": { "enum": [ "frequency" ] } } } }, "$schema": "http://json-schema.org/draft-04/schema#", "title": "phonon band structure schema" } |
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 | { "yDataSeries": [ [ -6e-06, -6e-06, -5e-06, 734.596987, 734.618837, 734.618837 ], [ -6.859784, -6.859784, 36.443014, 730.782803, 731.143013, 731.143013 ] ], "yAxis": { "units": "cm-1", "label": "frequency" }, "name": "phonon_dispersions", "xAxis": { "units": "crystal", "label": "qpoints" }, "xDataArray": [ [ 0, 0, 0 ], [ 0.5, 0.05, 0.05 ] ] } |
Phonon Density of States¶
The Density of States for phonons can also be computed.
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 | { "allOf": [ { "required": [ "xAxis", "yAxis" ], "schemaId": "core-abstract-2d-plot", "allOf": [ { "schemaId": "core-abstract-2d-data", "required": [ "xDataArray", "yDataSeries" ], "type": "object", "properties": { "xDataArray": { "type": "array", "description": "array containing values of x Axis" }, "yDataSeries": { "items": { "minItems": 1, "items": { "type": [ "number", "string" ] }, "type": "array" }, "schemaId": "core-primitive-1d-data-series", "type": "array", "title": "1 dimension data series schema" } }, "title": "2 dimension data schema" } ], "properties": { "legend": { "minItems": 1, "type": "array", "description": "Legend of y Axis data series" }, "xAxis": { "schemaId": "core-primitive-axis", "required": [ "label" ], "properties": { "units": { "type": "string", "description": "units for an axis" }, "label": { "type": "string", "description": "label of an axis object" } }, "description": "x Axis object", "title": "axis schema" }, "yAxis": { "schemaId": "core-primitive-axis", "required": [ "label" ], "properties": { "units": { "type": "string", "description": "units for an axis" }, "label": { "type": "string", "description": "label of an axis object" } }, "description": "y Axis object", "title": "axis schema" } }, "title": "2 dimension plot schema" } ], "schemaId": "properties-directory-non-scalar-phonon-dos", "title": "Phonon density of states schema", "$schema": "http://json-schema.org/draft-04/schema#", "type": "object", "properties": { "name": { "enum": [ "phonon_dos" ] }, "xAxis": { "properties": { "units": { "enum": [ "cm-1", "THz", "meV" ] }, "label": { "enum": [ "frequency" ] } } }, "yAxis": { "properties": { "units": { "enum": [ "states/cm-1", "states/THz", "states/meV" ] }, "label": { "enum": [ "Phonon DOS" ] } } } } } |
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 | { "yDataSeries": [ [ 0.0001433, 0.00011382, 8.7721e-05, 6.502e-05, 4.5713e-05, 2.9799e-05, 1.7279e-05, 8.1527e-06, 2.4197e-06 ] ], "yAxis": { "units": "states/cm-1", "label": "Phonon DOS" }, "name": "phonon_dos", "xAxis": { "units": "cm-1", "label": "frequency" }, "xDataArray": [ [ 565.0, 566.0, 567.0, 568.0, 569.0, 570.0, 571.0, 572.0, 573.0 ] ] } |
Stress Tensor¶
Stress tensor contains a 3x3 matrix of the stress components of the unit cell.
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 | { "schemaId": "properties-directory-non-scalar-stress-tensor", "properties": { "units": { "enum": [ "kbar", "pa" ] }, "name": { "enum": [ "stress_tensor" ] }, "value": { "title": "3 dimensional tensor schema", "minItems": 3, "items": { "title": "array of 3 number elements schema", "minItems": 3, "items": { "type": "number" }, "schemaId": "core-primitive-array-of-3-numbers", "maxItems": 3, "type": "array" }, "schemaId": "core-abstract-3d-tensor", "maxItems": 3, "type": "array" } }, "$schema": "http://json-schema.org/draft-04/schema#", "title": "stress tensor schema" } |
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 | { "units": "kbar", "name": "stress_tensor", "value": [ [ 3, 0, 0 ], [ 0, 3, 0 ], [ 0, 0, 3 ] ] } |
Workflow¶
Some jobs can result in the generation of new workflows, which will be placed in the user's account.
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Used to distinct between different schemas." }, "_id": { "type": "string", "description": "entity identity" }, "description": { "type": "string", "description": "entity description" }, "creator": { "schemaId": "system-entity-reference", "required": [ "_id", "cls" ], "properties": { "_id": { "type": "string", "description": "entity identity" }, "slug": { "type": "string", "description": "entity slug" }, "cls": { "type": "string", "description": "entity class" } }, "description": "Subset of the full information about the user who created the entity.", "title": "entity reference schema" } } }, { "schemaId": "system-bankable", "required": [ "exabyteId", "hash" ], "properties": { "exabyteId": { "type": "string", "description": "Identity of the corresponding bank entity" }, "hash": { "type": "string", "description": "Hash string which is calculated based on the meaningful fields of the entity. Used to identify equal entities." } }, "description": "bankable schema", "title": "bankable schema" } ], "description": "bankable entity schema", "title": "bankable entity schema" }, { "schemaId": "system-defaultable", "properties": { "isDefault": { "default": false, "type": "boolean", "description": "Identifies that entity is defaultable" } }, "description": "defaultable entity schema", "title": "defaultable entity schema" } ], "schemaId": "workflow", "title": "workflow schema", "$schema": "http://json-schema.org/draft-04/schema#", "type": "object", "properties": { "units": { "items": { "schemaId": "workflow-unit", "required": [ "type", "flowchartId" ], "type": "object", "properties": { "status": { "enum": [ "idle", "active", "warning", "error", "finished" ], "type": "string", "description": "Status of the unit." }, "head": { "type": "boolean", "description": "Whether this unit is the first one to be executed." }, "flowchartId": { "type": "string", "description": "Identity of the unit in the workflow. Used to trace the execution flow of the workflow." }, "name": { "type": "string", "description": "name of the unit. e.g. pw_scf" }, "tags": { "schemaId": "system-tags", "properties": { "tags": { "items": { "type": "string" }, "type": "array", "description": "entity tags" } }, "title": "entity tags schema" }, "next": { "type": "string", "description": "Next unit's flowchartId. If empty, the current unit is the last." }, "type": { "type": "string", "description": "type of the unit" }, "enableRender": { "type": "boolean", "description": "Whether Rupy should attempt to use Jinja templating to add context variables into the unit" } }, "title": "workflow unit schema" }, "type": "array", "description": "Contains the Units of the Workflow" }, "isUsingDataset": { "type": "boolean", "description": "Whether to use the dataset tab in the job designer. Mutually exclusive with using the materials tab." }, "subworkflows": { "items": { "anyOf": [ { "schemaId": "workflow-subworkflow", "required": [ "_id", "name", "units", "model", "application", "properties" ], "type": "object", "properties": { "compute": { "schemaId": "job-compute", "required": [ "queue", "nodes", "ppn", "timeLimit" ], "properties": { "errors": { "items": { "required": [ "domain", "reason", "message" ], "type": "object", "properties": { "domain": { "enum": [ "rupy", "alfred", "celim", "webapp" ], "type": "string", "description": "Domain of the error appearance (internal)." }, "message": { "type": "string", "description": "Human-readable error message. e.g. 'File Not Found: /home/demo/data/project1/job-123/job-config.json'" }, "reason": { "type": "string", "description": "Should be a short, unique, machine-readable error code string. e.g. FileNotFound" } } }, "type": "array", "description": "Computation error. Optional. Appears only if something happens on jobs execution." }, "maxCPU": { "type": "integer", "description": "Maximum CPU count per node. This parameter is used to let backend job submission infrastructure know that this job is to be charged for the maximum CPU per node instead of the actual ppn. For premium/fast queues where resources are provisioned on-demand and exclusively per user." }, "cluster": { "required": [ "fqdn", "jid" ], "type": "object", "description": "Cluster where the job is executed. Optional on create. Required on job submission.", "properties": { "jid": { "type": "string", "description": "Job's identity in RMS. e.g. 1234.master-1-staging.exabyte.io" }, "fqdn": { "type": "string", "description": "FQDN of the cluster. e.g. master-1-staging.exabyte.io" } } }, "excludeFilesPattern": { "type": "string", "description": "A Python compatible regex to exclude files from upload. e.g. ^.*.txt& excludes all files with .txt suffix" }, "ppn": { "type": "integer", "description": "number of CPUs used for the job inside the RMS." }, "queue": { "enum": [ "D", "OR", "SR", "OF", "SF" ], "type": "string", "description": "Name of the submission queue inside the Resource Management System (RMS). D: debug, OR: on-demand reuglar, SR: saving reuglar, OF: on-demand fast, SF: saving fast" }, "timeLimit": { "type": "string", "description": "Wallclock time limit for computing a job. Clock format: 'hh:mm:ss'" }, "notify": { "type": "string", "description": "Email notification for the job: n - never, a - job aborted, b - job begins, e - job ends. Last three could be combined." }, "nodes": { "type": "integer", "description": "number of nodes used for the job inside the RMS." }, "email": { "type": "string", "description": "Email address to notify about job execution." }, "arguments": { "type": "object", "description": "Optional arguments specific to using application - VASP, Quantum Espresso, etc. Specified elsewhere" } }, "description": "compute parameters", "title": "compute arguments schema" }, "name": { "type": "string", "description": "Human-readable name of the subworkflow. e.g. Total-energy" }, "isDraft": { "default": false, "type": "boolean", "description": "Defines whether to store the results/properties extracted in this unit to properties collection" }, "application": { "description": "information about the simulation engine/application.", "title": "application schema (base)", "schemaId": "software-application", "required": [ "name" ], "type": "object", "properties": { "build": { "type": "string", "description": "Application build. e.g. VTST" }, "shortName": { "type": "string", "description": "The short name of the application. e.g. qe" }, "version": { "type": "string", "description": "Application version. e.g. 5.3.5" }, "name": { "type": "string", "description": "The name of the application. e.g. espresso" }, "summary": { "type": "string", "description": "Application's short description." } } }, "units": { "items": { "schemaId": "workflow-unit", "required": [ "type", "flowchartId" ], "type": "object", "properties": { "status": { "enum": [ "idle", "active", "warning", "error", "finished" ], "type": "string", "description": "Status of the unit." }, "head": { "type": "boolean", "description": "Whether this unit is the first one to be executed." }, "flowchartId": { "type": "string", "description": "Identity of the unit in the workflow. Used to trace the execution flow of the workflow." }, "name": { "type": "string", "description": "name of the unit. e.g. pw_scf" }, "tags": { "schemaId": "system-tags", "properties": { "tags": { "items": { "type": "string" }, "type": "array", "description": "entity tags" } }, "title": "entity tags schema" }, "next": { "type": "string", "description": "Next unit's flowchartId. If empty, the current unit is the last." }, "type": { "type": "string", "description": "type of the unit" }, "enableRender": { "type": "boolean", "description": "Whether Rupy should attempt to use Jinja templating to add context variables into the unit" } }, "title": "workflow unit schema" }, "type": "array", "description": "Contains the Units of the subworkflow" }, "model": { "schemaId": "model", "required": [ "type", "subtype", "method" ], "properties": { "subtype": { "type": "string", "description": "general subtype of the model, eg. `lda`" }, "type": { "type": "string", "description": "general type of the model, eg. `dft`" }, "method": { "schemaId": "method", "required": [ "type", "subtype" ], "properties": { "subtype": { "type": "string", "description": "general subtype of this method, eg. `ultra-soft`" }, "type": { "type": "string", "description": "general type of this method, eg. `pseudopotential`" }, "precision": { "type": "object", "description": "Object showing the actual possible precision based on theory and implementation" }, "data": { "type": "object", "description": "additional data specific to method, eg. array of pseudopotentials" } }, "title": "method schema (base)" } }, "description": "Model used inside the subworkflow", "title": "model schema (base)" }, "_id": { "type": "string", "description": "subworkflow identity" }, "properties": { "items": { "type": "string", "description": "property names, eg. `band_gaps`, `band_structure`" }, "type": "array", "description": "Array of characteristic properties calculated by this subworkflow" } }, "title": "subworkflow schema" } ] }, "type": "array", "description": "Array of subworkflows. Subworkflow can be an instance of workflow to allow for nesting" }, "properties": { "items": { "type": "string", "description": "property names, eg. `band_gaps`, `band_structure`" }, "type": "array", "description": "Array of characteristic properties calculated by this workflow (TODO: add enums)" }, "workflows": { "items": { "type": "object" }, "type": "array", "description": "Array of workflows with the same schema as the current one." } } } |
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 | { "exabyteId": "qKtTzu9utCo6ac4n7", "hash": "f4fd707d2e47c15f8d786cf159040954", "name": "workflow", "creator": { "_id": "HtxACY2wX4b2hS8Rv", "slug": "exadmin", "cls": "User" }, "tags": [ "workflow" ], "slug": "workflow", "units": [ { "type": "subworkflow", "_id": "LCthJ6E2QabYCZqf4", "flowchartId": "05c362dc27ff1bb98d16fd60" } ], "createdAt": "2018-11-19 06:41:46.877Z", "owner": { "_id": "HtxACY2wX4b2hS8Rv", "slug": "exabyte", "cls": "Account" }, "schemaVersion": "0.2.0", "_id": "FPjAaKfuYAL7tiHbm", "subworkflows": [ { "name": "Band Structure", "application": { "shortName": "qe", "version": "5.1.1", "name": "espresso", "summary": "Quantum Espresso" }, "units": [ { "status": "idle", "head": true, "flowchartId": "pw-scf", "name": "pw_scf", "tags": [ "test-tags" ], "type": "execution" } ], "model": { "subtype": "gga", "type": "dft", "method": { "subtype": "us", "data": { "dataset": { "files": [ { "valenceElectrons": 4, "name": "pseudopotential file", "electronicConfiguration": "s2p2", "generationDate": "05Jan2001", "textHeading": "PAW_PBE Si 05Jan2001\n 4.00000000000000\nparameters from PSCTR are:\n VRHFIN =Si: s2p2\n LEXCH = PE\n EATOM = 103.0669 eV, 7.5752 Ry\n \n TITEL = PAW_PBE Si 05Jan2001\n LULTRA = F use ultrasoft PP ?\n IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no\n RPACOR = 1.500 partial core radius\n POMASS = 28.085; ZVAL = 4.000 mass and valenz\n RCORE = 1.900 outmost cutoff radius\n RWIGS = 2.480; RWIGS = 1.312 wigner-seitz radius (au A)\n ENMAX = 245.345; ENMIN = 184.009 eV\n ICORE = 2 local potential\n LCOR = T correct aug charges\n LPAW = T paw PP\n EAUG = 322.069\n DEXC = 0.000\n RMAX = 1.950 core radius for proj-oper\n RAUG = 1.300 factor for augmentation sphere\n RDEP = 1.993 radius for radial grids\n RDEPT = 1.837 core radius for aug-charge\n \n Atomic configuration\n 6 entries n l j E occ.\n 1 0 0.50 -1785.8828 2.0000\n 2 0 0.50 -139.4969 2.0000\n 2 1 1.50 -95.5546 6.0000\n 3 0 0.50 -10.8127 2.0000\n 3 1 0.50 -4.0811 2.0000\n 3 2 1.50 -4.0817 0.0000\n Description\n l E TYP RCUT TYP RCUT\n 0 -10.8127223 23 1.900\n 0 -7.6451159 23 1.900\n 1 -4.0811372 23 1.900\n 1 2.4879257 23 1.900\n 2 -4.0817478 7 1.900\n Error from kinetic energy argument (eV)\n", "title": "Si paw pbe vasp 5.2", "apps": [ "vasp" ], "element": "Si", "source": "vasp", "radii": { "units": "angstrom", "cutoff": 1.9, "wignerSeitz": 1.312, "name": "radii", "partialCore": 1.5 }, "mass": 28.085, "energyCutoff": { "units": "eV", "max": 245.345, "name": "energy cutoff", "min": 184.009 }, "path": "/export/share/pseudo/ag/gga/pbe/gbrv/1.4/us/ag_pbe_gbrv_1.4.upf", "type": "paw", "exchangeCorrelation": { "approximation": "gga", "functional": "pbe" } } ], "elements": [ "Si", "Ge", "As" ], "name": "my set", "format": "upf", "apps": [ "espresso" ], "source": "gbrv", "version": "1.5", "type": "us", "exchangeCorrelation": { "approximation": "gga", "functional": "pbe" } } }, "type": "pseudopotential" } }, "_id": "LCthJ6E2QabYCZqf4", "properties": [ "band_structure" ] } ], "properties": [ "band_structure" ], "isDefault": true } |
Elemental Properties¶
Atomic Radius¶
The atomic radius represents the average distance between the nucleus of an atom and the edges of its surrounding electron cloud.
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 | { "description": "atomic radius", "allOf": [ { "schemaId": "core-primitive-scalar", "required": [ "value" ], "type": "object", "properties": { "value": { "type": "number" } }, "title": "scalar schema" } ], "schemaId": "properties-directory-elemental-atomic-radius", "title": "atomic radius", "$schema": "http://json-schema.org/draft-04/schema#", "properties": { "units": { "enum": [ "km", "m", "pm", "nm", "angstrom", "a.u.", "bohr", "fractional", "crystal", "cartesian", "alat" ] }, "name": { "enum": [ "atomic_radius" ] } } } |
1 2 3 4 | { "name": "atomic_radius", "value": 4 } |
Electronegativity¶
The electronegativity describes the capacity of an atom to attract the electrons involved in chemical bonding.
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 | { "description": "electronegativity for the element (Pauling scale)", "allOf": [ { "schemaId": "core-primitive-scalar", "required": [ "value" ], "type": "object", "properties": { "value": { "type": "number" } }, "title": "scalar schema" } ], "schemaId": "properties-directory-elemental-electronegativity", "title": "electronegativity", "$schema": "http://json-schema.org/draft-04/schema#", "properties": { "name": { "enum": [ "electronegativity" ] } } } |
1 2 3 4 | { "name": "electronegativity", "value": 1.1 } |
Ionization Potential¶
The ionization energy (or potential) measures the energy required to strip an atom from its most loosely bound valence electron.
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 | { "description": "ionization potential for the element", "allOf": [ { "schemaId": "core-primitive-scalar", "required": [ "value" ], "type": "object", "properties": { "value": { "type": "number" } }, "title": "scalar schema" } ], "schemaId": "properties-directory-elemental-ionization-potential", "title": "ionization potential", "$schema": "http://json-schema.org/draft-04/schema#", "properties": { "units": { "enum": [ "kJ/mol", "eV", "J/mol", "hartree", "cm-1", "rydberg", "eV/atom" ] }, "name": { "enum": [ "ionization_potential" ] } } } |
1 2 3 4 | { "name": "ionization_potential", "value": 7.7 } |
Structural Properties¶
Atomic Forces¶
Forces may exist between atoms in a crystal structure if they are displaced away from their equilibrium configuration.
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 | { "schemaId": "properties-directory-structural-atomic-forces", "description": "coordinates of atoms by ids, vector, unitless", "properties": { "units": { "enum": [ "eV/bohr", "eV/angstrom", "rydberg/a.u.", "newton", "kg*m/s^2", "eV/a.u." ] }, "values": { "items": { "properties": { "value": { "schemaId": "core-abstract-vector", "anyOf": [ { "title": "array of 3 number elements schema", "minItems": 3, "items": { "type": "number" }, "schemaId": "core-primitive-array-of-3-numbers", "maxItems": 3, "type": "array" }, { "title": "array of 3 boolean elements schema", "minItems": 3, "items": { "type": "boolean" }, "schemaId": "core-primitive-array-of-3-booleans", "maxItems": 3, "type": "array" } ], "title": "vector schema" } } }, "schemaId": "core-reusable-atomic-vectors", "allOf": [ { "items": { "uniqueItems": true, "type": "object", "properties": { "id": { "type": "integer", "description": "integer id of this entry" } } }, "schemaId": "core-primitive-array-of-ids", "type": "array", "description": "array of objects containing integer id each", "title": "atomic ids" } ], "title": "atomic vectors schema" }, "name": { "enum": [ "atomic_forces" ] } }, "$schema": "http://json-schema.org/draft-04/schema#", "title": "atomic forces" } |
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 | { "units": "eV/bohr", "values": [ { "id": 1, "value": [ -3.9e-07, -2.4e-07, 0.0 ] }, { "id": 2, "value": [ 3.9e-07, 2.4e-07, 0.0 ] } ], "name": "atomic_forces" } |
Atomic Coordinates¶
Contains information about the coordinates of atoms within the unit cell by id.
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 | { "schemaId": "properties-directory-structural-basis-atomic-coordinates", "description": "coordinates of atoms by ids, vector, unitless", "properties": { "units": { "enum": [ "km", "m", "pm", "nm", "angstrom", "a.u.", "bohr", "fractional", "crystal", "cartesian", "alat" ] }, "values": { "items": { "properties": { "value": { "schemaId": "core-abstract-vector", "anyOf": [ { "title": "array of 3 number elements schema", "minItems": 3, "items": { "type": "number" }, "schemaId": "core-primitive-array-of-3-numbers", "maxItems": 3, "type": "array" }, { "title": "array of 3 boolean elements schema", "minItems": 3, "items": { "type": "boolean" }, "schemaId": "core-primitive-array-of-3-booleans", "maxItems": 3, "type": "array" } ], "title": "vector schema" } } }, "schemaId": "core-reusable-atomic-vectors", "allOf": [ { "items": { "uniqueItems": true, "type": "object", "properties": { "id": { "type": "integer", "description": "integer id of this entry" } } }, "schemaId": "core-primitive-array-of-ids", "type": "array", "description": "array of objects containing integer id each", "title": "atomic ids" } ], "title": "atomic vectors schema" }, "name": { "enum": [ "atomic_coordinates" ] } }, "$schema": "http://json-schema.org/draft-04/schema#", "title": "atomic coordinates" } |
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 | { "values": [ { "id": 1, "value": [ 0, 0, 0 ] }, { "id": 2, "value": [ 0.25, 0.25, 0.25 ] } ], "name": "atomic_coordinates" } |
Atomic Elements¶
Contains an array of the elements in the unit cell and the atom id’s association with each atom.
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 | { "schemaId": "properties-directory-structural-basis-atomic-elements", "description": "elements of atoms by ids, string, unitless", "properties": { "values": { "items": { "properties": { "value": { "type": "string" } } }, "schemaId": "core-reusable-atomic-strings", "allOf": [ { "items": { "uniqueItems": true, "type": "object", "properties": { "id": { "type": "integer", "description": "integer id of this entry" } } }, "schemaId": "core-primitive-array-of-ids", "type": "array", "description": "array of objects containing integer id each", "title": "atomic ids" } ], "title": "atomic vectors schema" }, "name": { "enum": [ "atomic_elements" ] } }, "$schema": "http://json-schema.org/draft-04/schema#", "title": "atomic elements" } |
1 2 3 4 5 6 7 8 9 10 | [ { "id": 1, "value": "Si" }, { "id": 2, "value": "Si" } ] |
Atomic Constraints¶
Contains information about the spatial constraints on the movement of atoms.
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 | { "schemaId": "properties-directory-structural-basis-atomic-constraints", "description": "atomic constraints schema", "properties": { "values": { "items": { "properties": { "value": { "schemaId": "core-abstract-vector", "anyOf": [ { "title": "array of 3 number elements schema", "minItems": 3, "items": { "type": "number" }, "schemaId": "core-primitive-array-of-3-numbers", "maxItems": 3, "type": "array" }, { "title": "array of 3 boolean elements schema", "minItems": 3, "items": { "type": "boolean" }, "schemaId": "core-primitive-array-of-3-booleans", "maxItems": 3, "type": "array" } ], "title": "vector schema" } } }, "schemaId": "core-reusable-atomic-vectors", "allOf": [ { "items": { "uniqueItems": true, "type": "object", "properties": { "id": { "type": "integer", "description": "integer id of this entry" } } }, "schemaId": "core-primitive-array-of-ids", "type": "array", "description": "array of objects containing integer id each", "title": "atomic ids" } ], "title": "atomic vectors schema" }, "name": { "enum": [ "atomic_constraints" ] } }, "$schema": "http://json-schema.org/draft-04/schema#", "title": "atomic constraints" } |
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 | { "values": [ { "id": 1, "value": [ true, false, true ] }, { "id": 2, "value": [ false, false, true ] } ], "name": "atomic_constraints" } |
Basis¶
Basis defines elemental and geometrical constitution of the unit cell.
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 | { "title": "basis schema", "schemaId": "properties-directory-structural-basis", "required": [ "elements", "coordinates" ], "$schema": "http://json-schema.org/draft-04/schema#", "type": "object", "properties": { "elements": { "schemaId": "properties-directory-structural-basis-atomic-elements", "properties": { "values": { "items": { "properties": { "value": { "type": "string" } } }, "schemaId": "core-reusable-atomic-strings", "allOf": [ { "items": { "uniqueItems": true, "type": "object", "properties": { "id": { "type": "integer", "description": "integer id of this entry" } } }, "schemaId": "core-primitive-array-of-ids", "type": "array", "description": "array of objects containing integer id each", "title": "atomic ids" } ], "title": "atomic vectors schema" }, "name": { "enum": [ "atomic_elements" ] } }, "description": "elements of atoms by ids, string, unitless", "title": "atomic elements" }, "coordinates": { "schemaId": "properties-directory-structural-basis-atomic-coordinates", "properties": { "units": { "enum": [ "km", "m", "pm", "nm", "angstrom", "a.u.", "bohr", "fractional", "crystal", "cartesian", "alat" ] }, "values": { "items": { "properties": { "value": { "schemaId": "core-abstract-vector", "anyOf": [ { "title": "array of 3 number elements schema", "minItems": 3, "items": { "type": "number" }, "schemaId": "core-primitive-array-of-3-numbers", "maxItems": 3, "type": "array" }, { "title": "array of 3 boolean elements schema", "minItems": 3, "items": { "type": "boolean" }, "schemaId": "core-primitive-array-of-3-booleans", "maxItems": 3, "type": "array" } ], "title": "vector schema" } } }, "schemaId": "core-reusable-atomic-vectors", "allOf": [ { "items": { "uniqueItems": true, "type": "object", "properties": { "id": { "type": "integer", "description": "integer id of this entry" } } }, "schemaId": "core-primitive-array-of-ids", "type": "array", "description": "array of objects containing integer id each", "title": "atomic ids" } ], "title": "atomic vectors schema" }, "name": { "enum": [ "atomic_coordinates" ] } }, "description": "coordinates of atoms by ids, vector, unitless", "title": "atomic coordinates" }, "bonds": { "uniqueItems": true, "items": { "type": "object", "properties": { "bondType": { "enum": [ "single", "double", "triple", "quadruple", "aromatic", "tautomeric", "dative", "other" ], "type": "string" }, "atomPair": { "minItems": 2, "description": "indices of the two connected atoms", "maxItems": 2, "allOf": [ { "items": { "uniqueItems": true, "type": "object", "properties": { "id": { "type": "integer", "description": "integer id of this entry" } } }, "schemaId": "core-primitive-array-of-ids", "type": "array", "description": "array of objects containing integer id each", "title": "atomic ids" } ] } } }, "schemaId": "properties-directory-structural-basis-bonds", "type": "array", "title": "bonds schema" } } } |
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 | { "units": "crystal", "elements": [ { "id": "value" } ], "name": "basis", "coordinates": { "values": [ { "id": 1, "value": [ 0, 0, 0 ] }, { "id": 2, "value": [ 0.25, 0.25, 0.25 ] } ], "name": "atomic_coordinates" }, "bonds": [ { "atomPair": "bondType" } ] } |
Bravais Lattice¶
Lattice Bravais holds information about the three-dimensional periodic structure specified implicitly through lengths and angles between lattice vectors, and their units.
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 | { "allOf": [ { "schemaId": "core-primitive-3d-lattice", "required": [ "a", "b", "c", "alpha", "beta", "gamma" ], "type": "object", "properties": { "a": { "type": "number", "description": "length of the first lattice vector" }, "c": { "type": "number", "description": "length of the third lattice vector" }, "b": { "type": "number", "description": "length of the second lattice vector" }, "beta": { "type": "number", "description": "angle between second and third lattice vector" }, "alpha": { "type": "number", "description": "angle between first and second lattice vector" }, "gamma": { "type": "number", "description": "angle between first and third lattice vector" } }, "title": "3 dimensional lattice schema" } ], "schemaId": "properties-directory-structural-lattice-lattice-bravais", "required": [ "type" ], "title": "lattice implicit schema", "$schema": "http://json-schema.org/draft-04/schema#", "properties": { "units": { "type": "object", "properties": { "length": { "enum": [ "angstrom", "bohr" ], "type": "string" }, "angle": { "enum": [ "degree", "radian" ], "type": "string" } } }, "type": { "enum": [ "CUB", "BCC", "FCC", "TET", "MCL", "ORC", "ORCC", "ORCF", "ORCI", "HEX", "BCT", "TRI", "MCLC", "RHL" ], "type": "string", "description": "Bravais lattice type in short notation" } } } |
1 2 3 4 5 6 7 8 9 10 11 12 13 | { "a": 5.14, "c": 5.14, "b": 5.14, "beta": 90.0, "units": { "length": "angstrom", "angle": "degree" }, "alpha": 90.0, "type": "CUB", "gamma": 90.0 } |
Lattice Vectors¶
Lattice vectors holds information about the three-dimensional periodic structure explicitly, by specifying the three lattice vectors and their units.
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 | { "schemaId": "properties-directory-structural-lattice-lattice-vectors", "allOf": [ { "schemaId": "core-abstract-3d-vector-basis", "required": [ "a", "b", "c" ], "type": "object", "properties": { "a": { "description": "first vector", "title": "array of 3 number elements schema", "minItems": 3, "items": { "type": "number" }, "schemaId": "core-primitive-array-of-3-numbers", "maxItems": 3, "type": "array" }, "c": { "description": "third vector", "title": "array of 3 number elements schema", "minItems": 3, "items": { "type": "number" }, "schemaId": "core-primitive-array-of-3-numbers", "maxItems": 3, "type": "array" }, "b": { "description": "second vector", "title": "array of 3 number elements schema", "minItems": 3, "items": { "type": "number" }, "schemaId": "core-primitive-array-of-3-numbers", "maxItems": 3, "type": "array" } }, "title": "3 dimensional vector basis" } ], "properties": { "units": { "enum": [ "km", "m", "pm", "nm", "angstrom", "a.u.", "bohr", "fractional", "crystal", "cartesian", "alat" ] }, "alat": { "default": 1.0, "type": "number", "description": "lattice parameter for fractional coordinates" } }, "$schema": "http://json-schema.org/draft-04/schema#", "title": "lattice explicit unit" } |
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 | { "a": [ 5.0, 0.000121312, 0.000131415 ], "units": "angstrom", "c": [ 0.000121313, 0.000121312, 5.0 ], "b": [ 0.000121312, 5.0, 0.000121314 ], "alat": 1.0 } |
Density¶
The Density of the material is defined by the sum of the atomic masses within the unit cell, divided by its volume.
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 | { "schemaId": "properties-directory-structural-density", "allOf": [ { "schemaId": "core-primitive-scalar", "required": [ "value" ], "type": "object", "properties": { "value": { "type": "number" } }, "title": "scalar schema" } ], "properties": { "units": { "enum": [ "g/cm^3" ] }, "name": { "enum": [ "density" ] } }, "$schema": "http://json-schema.org/draft-04/schema#", "title": "density schema" } |
1 2 3 4 5 | { "units": "g/cm^3", "name": "density", "value": 2.33 } |
Elemental Ratio¶
The elemental ratio is given by the fraction of all atoms in a crystal which are composed of a certain element.
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 | { "description": "ration of this element in the compound", "allOf": [ { "schemaId": "core-primitive-scalar", "required": [ "value" ], "type": "object", "properties": { "value": { "type": "number" } }, "title": "scalar schema" } ], "schemaId": "properties-directory-structural-elemental-ratio", "title": "elemental-ratio", "$schema": "http://json-schema.org/draft-04/schema#", "properties": { "name": { "enum": [ "elemental_ratio" ] }, "value": { "max": 1, "min": 0 }, "element": { "type": "string", "description": "the element this ratio is for" } } } |
1 2 3 4 5 | { "name": "elemental_ratio", "value": 0.71, "element": "Si" } |
InChI¶
The International Chemical Identifier1 used to identify molecules.
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{
"schemaId": "properties-directory-structural-inchi",
"allOf": [
{
"schemaId": "core-primitive-string",
"required": [
"value"
],
"type": "object",
"properties": {
"value": {
"type": "string"
}
},
"title": "string"
}
],
"properties": {
"name": {
"enum": [
"inchi"
]
}
},
"$schema": "http://json-schema.org/draft-04/schema#",
"title": "InChI representation schema"
}
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{
"name": "inchi",
"value": "1S/C6H6/c1-2-4-6-5-3-1/h1-6H"
}
InChIKey¶
The fixed-length non-human readable string derived from an InChI.
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{
"schemaId": "properties-directory-structural-inchi_key",
"allOf": [
{
"schemaId": "core-primitive-string",
"required": [
"value"
],
"type": "object",
"properties": {
"value": {
"type": "string"
}
},
"title": "string"
}
],
"properties": {
"name": {
"enum": [
"inchi_key"
]
}
},
"$schema": "http://json-schema.org/draft-04/schema#",
"title": "InChI representation schema"
}
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{
"name": "inchi_key",
"value": "UHOVQNZJYSORNB-UHFFFAOYSA-N"
}
Magnetic Moments¶
The magnetic moment of ferromagnetic materials can also be computed.
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 | { "schemaId": "properties-directory-structural-magnetic-moments", "description": "magnetization on each ion", "properties": { "units": { "enum": [ "uB" ] }, "values": { "items": { "properties": { "value": { "schemaId": "core-abstract-vector", "anyOf": [ { "title": "array of 3 number elements schema", "minItems": 3, "items": { "type": "number" }, "schemaId": "core-primitive-array-of-3-numbers", "maxItems": 3, "type": "array" }, { "title": "array of 3 boolean elements schema", "minItems": 3, "items": { "type": "boolean" }, "schemaId": "core-primitive-array-of-3-booleans", "maxItems": 3, "type": "array" } ], "title": "vector schema" } } }, "schemaId": "core-reusable-atomic-vectors", "allOf": [ { "items": { "uniqueItems": true, "type": "object", "properties": { "id": { "type": "integer", "description": "integer id of this entry" } } }, "schemaId": "core-primitive-array-of-ids", "type": "array", "description": "array of objects containing integer id each", "title": "atomic ids" } ], "title": "atomic vectors schema" }, "name": { "enum": [ "magnetic_moments" ] } }, "$schema": "http://json-schema.org/draft-04/schema#", "title": "magnetic moments" } |
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 | { "units": "uB", "values": [ { "id": 1, "value": [ 0.0, 0.0, 1.235 ] }, { "id": 2, "value": [ 0.0, 0.0, -1.235 ] } ], "name": "magnetic_moments" } |
P Norm¶
The P norm measures how homogeneous a material is in terms of its chemical composition.
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 | { "description": "https://en.wikipedia.org/wiki/Norm_(mathematics)#p-norm", "allOf": [ { "schemaId": "core-primitive-scalar", "required": [ "value" ], "type": "object", "properties": { "value": { "type": "number" } }, "title": "scalar schema" } ], "schemaId": "properties-directory-structural-p-norm", "title": "p_norm", "$schema": "http://json-schema.org/draft-04/schema#", "properties": { "name": { "enum": [ "p-norm" ] }, "degree": { "type": "integer", "description": "degree of the dimensionality of the norm" } } } |
1 2 3 4 5 | { "value": 0.71, "name": "p-norm", "degree": 10 } |
Point Group Symmetry¶
The Point Group of the structure, indicating the symmetry elements that it contains, is also available.
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Space Group Symmetry¶
The Space Group of the structure, indicating the symmetry elements that it contains, is also available.
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Volume¶
The volume of the unit cell is given by the scalar triple product of the lattice vectors.
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 | { "schemaId": "properties-directory-structural-volume", "allOf": [ { "schemaId": "core-primitive-scalar", "required": [ "value" ], "type": "object", "properties": { "value": { "type": "number" } }, "title": "scalar schema" } ], "properties": { "units": { "enum": [ "angstrom^3" ] }, "name": { "enum": [ "volume" ] } }, "$schema": "http://json-schema.org/draft-04/schema#", "title": "volume schema" } |
1 2 3 4 5 | { "units": "angstrom^3", "name": "volume", "value": 131.1 } |
Molecular Weight¶
The mass of a Non-Periodic structure in units of g/mol. The molecular weight is a summation of the molecular weights of every atom constituting the structure.
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