HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formation_energy&page=69",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formation_energy&page=67",
"results": [
{
"id": "mp-20861",
"created_at": "2022-09-04T14:41:36.274861Z",
"structure_string": "Cr4 Ge4\n1.0\n4.767543 0.000000 0.000000\n0.000000 4.767543 0.000000\n0.000000 0.000000 4.767543\nCr Ge\n4 4\ndirect\n0.137130 0.137130 0.137130 Cr\n0.362870 0.862870 0.637130 Cr\n0.637130 0.362870 0.862870 Cr\n0.862870 0.637130 0.362870 Cr\n0.844875 0.844875 0.844875 Ge\n0.655125 0.155125 0.344875 Ge\n0.344875 0.655125 0.155125 Ge\n0.155125 0.344875 0.655125 Ge\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Cr",
"Ge"
],
"chemical_system": "Cr-Ge",
"density": 7.639572970045499,
"density_atomic": 0.07382545472427997,
"volume": 108.36370774657664,
"volume_molar": 8.157268766567336,
"formula_full": "Cr4 Ge4",
"formula_reduced": "CrGe",
"formula_anonymous": "AB",
"energy": -56.98453704,
"energy_per_atom": -7.12306713,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -56.98453704,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.7216361,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:29.252000Z",
"spacegroup": 198
},
{
"id": "mp-1640620",
"created_at": "2022-09-04T14:41:36.281598Z",
"structure_string": "Li8 Ti2 Co10 O24\n1.0\n-2.449039 4.316464 0.040735\n0.044537 0.213182 20.095704\n4.987547 0.064025 0.011649\nLi Ti Co O\n8 2 10 24\ndirect\n0.643724 0.372427 0.145977 Li\n0.649307 0.872154 0.152125 Li\n0.848807 0.127622 0.347894 Li\n0.850511 0.627207 0.362094 Li\n0.145862 0.372563 0.642707 Li\n0.151301 0.872271 0.651809 Li\n0.350467 0.127745 0.847891 Li\n0.361128 0.627292 0.850239 Li\n0.999870 0.999972 0.999894 Ti\n0.006154 0.501195 0.006120 Ti\n0.499816 0.749905 0.500018 Co\n0.835298 0.250098 0.164169 Co\n0.835417 0.749644 0.164720 Co\n0.164447 0.250262 0.835237 Co\n0.164639 0.749808 0.835687 Co\n0.499967 0.250073 0.499771 Co\n0.338168 0.998701 0.665225 Co\n0.332549 0.499241 0.662633 Co\n0.661652 0.001367 0.334665 Co\n0.662970 0.499391 0.332950 Co\n0.170117 0.297248 0.171242 O\n0.169887 0.796766 0.171480 O\n0.830286 0.203145 0.828726 O\n0.829218 0.702681 0.828077 O\n0.329065 0.051811 0.315675 O\n0.335393 0.550459 0.337320 O\n0.662116 0.451822 0.660268 O\n0.670849 0.948201 0.684298 O\n0.675738 0.056782 0.005247 O\n0.686347 0.555609 0.034097 O\n0.969564 0.443789 0.311365 O\n0.981418 0.944714 0.326883 O\n0.018554 0.055356 0.673175 O\n0.032573 0.555714 0.688348 O\n0.313225 0.443866 0.967981 O\n0.324228 0.943266 0.994610 O\n0.507319 0.200777 0.170141 O\n0.507642 0.700436 0.171227 O\n0.171673 0.200726 0.506612 O\n0.172486 0.700436 0.507428 O\n0.827291 0.299497 0.492643 O\n0.828137 0.799263 0.493120 O\n0.492399 0.299490 0.828554 O\n0.492421 0.799207 0.829658 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Li",
"Ti",
"Co",
"O"
],
"chemical_system": "Co-Li-O-Ti",
"density": 4.285688736097619,
"density_atomic": 0.1009796876152334,
"volume": 435.731195442541,
"volume_molar": 5.963714982904664,
"formula_full": "Li8 Ti2 Co10 O24",
"formula_reduced": "Li4TiCo5O12",
"formula_anonymous": "AB4C5D12",
"energy": -300.97730714,
"energy_per_atom": -6.840393344090909,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -268.10930714,
"band_gap": 0.7540999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9999279,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:26.984000Z",
"spacegroup": 2
},
{
"id": "mp-1222907",
"created_at": "2022-09-04T14:41:36.283872Z",
"structure_string": "Li2 P2 H44 C16 O8\n1.0\n7.136242 4.514844 -1.747301\n7.136242 -4.514844 -1.747301\n0.101986 0.000000 -13.714132\nLi P H C O\n2 2 44 16 8\ndirect\n0.931661 0.068339 0.250000 Li\n0.068339 0.931661 0.750000 Li\n0.215525 0.784475 0.250000 P\n0.784475 0.215525 0.750000 P\n0.510034 0.324869 0.386173 H\n0.675131 0.489966 0.113827 H\n0.489966 0.675131 0.613827 H\n0.324869 0.510034 0.886173 H\n0.312412 0.083737 0.277152 H\n0.916263 0.687588 0.222848 H\n0.687588 0.916263 0.722848 H\n0.083737 0.312412 0.777152 H\n0.735837 0.427952 0.373537 H\n0.572048 0.264163 0.126463 H\n0.264163 0.572048 0.626463 H\n0.427952 0.735837 0.873537 H\n0.241441 0.199730 0.159344 H\n0.800270 0.758559 0.340656 H\n0.758559 0.800270 0.840656 H\n0.199730 0.241441 0.659344 H\n0.244616 0.318082 0.252611 H\n0.681918 0.755384 0.247389 H\n0.755384 0.681918 0.747389 H\n0.318082 0.244616 0.752611 H\n0.782032 0.304319 0.495460 H\n0.695681 0.217968 0.004540 H\n0.217968 0.695681 0.504540 H\n0.304319 0.782032 0.995460 H\n0.040366 0.352235 0.397421 H\n0.647765 0.959634 0.102579 H\n0.959634 0.647765 0.602579 H\n0.352235 0.040366 0.897421 H\n0.085932 0.124007 0.424599 H\n0.875993 0.914068 0.075401 H\n0.914068 0.875993 0.575401 H\n0.124007 0.085932 0.924599 H\n0.573539 0.196471 0.504515 H\n0.803529 0.426461 0.995485 H\n0.426461 0.803529 0.495485 H\n0.196471 0.573539 0.004515 H\n0.579244 0.091602 0.402860 H\n0.908398 0.420756 0.097140 H\n0.420756 0.908398 0.597140 H\n0.091602 0.579244 0.902860 H\n0.272594 0.627531 0.206601 H\n0.372469 0.727406 0.293399 H\n0.727406 0.372469 0.793399 H\n0.627531 0.272594 0.706601 H\n0.221154 0.208510 0.239901 C\n0.791490 0.778846 0.260099 C\n0.778846 0.791490 0.760099 C\n0.208510 0.221154 0.739901 C\n0.814725 0.298959 0.413455 C\n0.701041 0.185275 0.086545 C\n0.185275 0.701041 0.586545 C\n0.298959 0.814725 0.913455 C\n0.007170 0.250520 0.382415 C\n0.749480 0.992830 0.117585 C\n0.992830 0.749480 0.617585 C\n0.250520 0.007170 0.882415 C\n0.599963 0.197097 0.422237 C\n0.802903 0.400037 0.077763 C\n0.400037 0.802903 0.577763 C\n0.197097 0.599963 0.922237 C\n0.043470 0.237823 0.276715 O\n0.762177 0.956530 0.223285 O\n0.956530 0.762177 0.723285 O\n0.237823 0.043470 0.776715 O\n0.778358 0.166490 0.387481 O\n0.833510 0.221642 0.112519 O\n0.221642 0.833510 0.612519 O\n0.166490 0.778358 0.887481 O\n",
"nsites": 72,
"nelements": 5,
"elements": [
"Li",
"P",
"H",
"C",
"O"
],
"chemical_system": "C-H-Li-O-P",
"density": 0.8289404013663784,
"density_atomic": 0.08162315102462035,
"volume": 882.1026767060526,
"volume_molar": 7.377981227634199,
"formula_full": "Li2 P2 H44 C16 O8",
"formula_reduced": "LiPH22(C2O)4",
"formula_anonymous": "ABC4D8E22",
"energy": -378.3537446,
"energy_per_atom": -5.254913119444445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -372.8577446000001,
"band_gap": 2.0371,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002601,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:28.115000Z",
"spacegroup": 15
},
{
"id": "mp-1206688",
"created_at": "2022-09-04T14:41:36.285051Z",
"structure_string": "Sn2 O1\n1.0\n3.224102 0.000000 0.000000\n0.000000 3.224102 0.000000\n0.000000 0.000000 8.375221\nSn O\n2 1\ndirect\n0.500000 0.500000 0.235104 Sn\n0.500000 0.500000 0.764896 Sn\n0.500000 0.500000 0.000000 O\n",
"nsites": 3,
"nelements": 2,
"elements": [
"Sn",
"O"
],
"chemical_system": "O-Sn",
"density": 4.833649262028976,
"density_atomic": 0.03445937791321584,
"volume": 87.0590295493826,
"volume_molar": 17.47605767917938,
"formula_full": "Sn2 O1",
"formula_reduced": "Sn2O",
"formula_anonymous": "AB2",
"energy": -15.01769024,
"energy_per_atom": -5.005896746666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -14.33069024,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009729,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:28.311000Z",
"spacegroup": 123
},
{
"id": "mp-1200065",
"created_at": "2022-09-04T14:41:35.365908Z",
"structure_string": "La12 Co26 Bi2\n1.0\n-4.054829 4.054829 11.637279\n4.054829 -4.054829 11.637279\n4.054829 4.054829 -11.637279\nLa Co Bi\n12 26 2\ndirect\n0.599303 0.599303 0.000000 La\n0.099303 0.099303 0.000000 La\n0.400697 0.400697 0.000000 La\n0.900697 0.900697 0.000000 La\n0.480849 0.980849 0.819151 La\n0.161697 0.661697 0.180849 La\n0.980849 0.161697 0.500000 La\n0.661697 0.480849 0.500000 La\n0.519151 0.019151 0.180849 La\n0.838303 0.338303 0.819151 La\n0.019151 0.838303 0.500000 La\n0.338303 0.519151 0.500000 La\n0.500000 0.000000 0.500000 Co\n0.000000 0.500000 0.500000 Co\n0.565245 0.713122 0.278367 Co\n0.434755 0.286878 0.721633 Co\n0.065245 0.786878 0.852124 Co\n0.934755 0.213122 0.147876 Co\n0.286878 0.565245 0.852124 Co\n0.713122 0.434755 0.147876 Co\n0.213122 0.065245 0.278367 Co\n0.786878 0.934755 0.721633 Co\n0.620976 0.120976 0.853329 Co\n0.267647 0.767647 0.146671 Co\n0.120976 0.267647 0.500000 Co\n0.767647 0.620976 0.500000 Co\n0.379024 0.879024 0.146671 Co\n0.732353 0.232353 0.853329 Co\n0.879024 0.732353 0.500000 Co\n0.232353 0.379024 0.500000 Co\n0.797720 0.297720 0.271442 Co\n0.026279 0.526279 0.728558 Co\n0.297720 0.026279 0.500000 Co\n0.526279 0.797720 0.500000 Co\n0.202280 0.702280 0.728558 Co\n0.973721 0.473721 0.271442 Co\n0.702280 0.973721 0.500000 Co\n0.473721 0.202280 0.500000 Co\n0.250000 0.250000 0.000000 Bi\n0.750000 0.750000 0.000000 Bi\n",
"nsites": 40,
"nelements": 3,
"elements": [
"La",
"Co",
"Bi"
],
"chemical_system": "Bi-Co-La",
"density": 7.8478704991253005,
"density_atomic": 0.05226409874309846,
"volume": 765.3437246974827,
"volume_molar": 11.522519099777323,
"formula_full": "La12 Co26 Bi2",
"formula_reduced": "La6Co13Bi",
"formula_anonymous": "AB6C13",
"energy": -258.81736598,
"energy_per_atom": -6.470434149499999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -258.81736598,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 31.5746953,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:29.432000Z",
"spacegroup": 140
},
{
"id": "mp-1205716",
"created_at": "2022-09-04T14:41:36.156527Z",
"structure_string": "Pr4 Mg2 Pd4\n1.0\n7.798071 0.000000 0.000000\n0.000000 7.798071 0.000000\n0.000000 0.000000 4.062301\nPr Mg Pd\n4 2 4\ndirect\n0.672909 0.172909 0.500000 Pr\n0.327091 0.827091 0.500000 Pr\n0.172909 0.327091 0.500000 Pr\n0.827091 0.672909 0.500000 Pr\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.000000 Mg\n0.129315 0.629315 0.000000 Pd\n0.870685 0.370685 0.000000 Pd\n0.629315 0.870685 0.000000 Pd\n0.370685 0.129315 0.000000 Pd\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Pr",
"Mg",
"Pd"
],
"chemical_system": "Mg-Pd-Pr",
"density": 6.976968453416352,
"density_atomic": 0.040481214188322984,
"volume": 247.02816356937615,
"volume_molar": 14.876383726990872,
"formula_full": "Pr4 Mg2 Pd4",
"formula_reduced": "Pr2MgPd2",
"formula_anonymous": "AB2C2",
"energy": -49.99192246,
"energy_per_atom": -4.999192246,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -49.99192246,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0390165,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:29.799000Z",
"spacegroup": 127
},
{
"id": "mp-1218635",
"created_at": "2022-09-04T14:41:36.592582Z",
"structure_string": "Sr1 Ca3 Al8 Si8 O40\n1.0\n13.086230 0.000000 0.000000\n0.000000 5.910762 0.000000\n0.000000 0.024264 8.925043\nSr Ca Al Si O\n1 3 8 8 40\ndirect\n0.500000 0.994396 0.671809 Sr\n0.000000 0.503888 0.836059 Ca\n0.000000 0.003951 0.337028 Ca\n0.500000 0.494966 0.162950 Ca\n0.751672 0.250942 0.750013 Al\n0.750499 0.749888 0.249952 Al\n0.249501 0.749888 0.249952 Al\n0.248328 0.250942 0.750013 Al\n0.750623 0.250161 0.250016 Al\n0.751820 0.748936 0.750066 Al\n0.249377 0.250161 0.250016 Al\n0.248180 0.748936 0.750066 Al\n0.620500 0.500943 0.519318 Si\n0.619906 0.001261 0.023071 Si\n0.118583 0.498812 0.479078 Si\n0.118654 0.998760 0.979282 Si\n0.881417 0.498812 0.479078 Si\n0.881346 0.998760 0.979282 Si\n0.379500 0.500943 0.519318 Si\n0.380094 0.001261 0.023071 Si\n0.691481 0.499489 0.851435 O\n0.691303 0.999697 0.351118 O\n0.190418 0.500447 0.148189 O\n0.190401 0.000446 0.649343 O\n0.809582 0.500447 0.148189 O\n0.809599 0.000446 0.649343 O\n0.308519 0.499489 0.851435 O\n0.308697 0.999697 0.351118 O\n0.363323 0.231271 0.122503 O\n0.359299 0.727021 0.619278 O\n0.865083 0.770252 0.878654 O\n0.864585 0.270213 0.377997 O\n0.134917 0.770252 0.878654 O\n0.135415 0.270213 0.377997 O\n0.636677 0.231271 0.122503 O\n0.640701 0.727021 0.619278 O\n0.684202 0.499361 0.360141 O\n0.683405 0.999316 0.863103 O\n0.181807 0.500350 0.638720 O\n0.184466 0.000399 0.137019 O\n0.818193 0.500350 0.638720 O\n0.815534 0.000399 0.137019 O\n0.315798 0.499361 0.360141 O\n0.316595 0.999316 0.863103 O\n0.000000 0.473876 0.112610 O\n0.000000 0.973901 0.612550 O\n0.500000 0.528037 0.887268 O\n0.500000 0.028331 0.373579 O\n0.635085 0.771513 0.124623 O\n0.638898 0.275094 0.621614 O\n0.133822 0.227043 0.876689 O\n0.134330 0.727246 0.376089 O\n0.866178 0.227043 0.876689 O\n0.865670 0.727246 0.376089 O\n0.364915 0.771513 0.124623 O\n0.361102 0.275094 0.621614 O\n0.000000 0.496330 0.545475 O\n0.000000 0.996409 0.046951 O\n0.500000 0.503882 0.457028 O\n0.500000 0.004314 0.962072 O\n",
"nsites": 60,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Al",
"Si",
"O"
],
"chemical_system": "Al-Ca-O-Si-Sr",
"density": 3.0989895942191388,
"density_atomic": 0.08691263391074629,
"volume": 690.3484257722089,
"volume_molar": 6.928958989074424,
"formula_full": "Sr1 Ca3 Al8 Si8 O40",
"formula_reduced": "SrCa3Al8(SiO5)8",
"formula_anonymous": "AB3C8D8E40",
"energy": -441.7729698600001,
"energy_per_atom": -7.362882831000002,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -414.29296986,
"band_gap": 0.0268999999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 16.0000014,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:27.112000Z",
"spacegroup": 6
},
{
"id": "mp-1195799",
"created_at": "2022-09-04T14:41:36.593689Z",
"structure_string": "K6 Fe6 B6 O21\n1.0\n4.429897 -7.672807 0.000000\n4.429897 7.672807 0.000000\n0.000000 0.000000 8.706207\nK Fe B O\n6 6 6 21\ndirect\n0.681040 0.681040 0.000000 K\n0.000000 0.318960 0.000000 K\n0.318960 0.000000 0.000000 K\n0.647666 0.647666 0.500000 K\n0.000000 0.352334 0.500000 K\n0.352334 0.000000 0.500000 K\n0.000000 0.000000 0.287173 Fe\n0.000000 0.000000 0.712827 Fe\n0.666667 0.333333 0.192647 Fe\n0.333333 0.666667 0.807353 Fe\n0.333333 0.666667 0.234968 Fe\n0.666667 0.333333 0.765032 Fe\n0.001513 0.665597 0.258978 B\n0.664084 0.998487 0.258978 B\n0.334403 0.335916 0.258978 B\n0.335916 0.334403 0.741022 B\n0.998487 0.664084 0.741022 B\n0.665597 0.001513 0.741022 B\n0.000000 0.000000 0.500000 O\n0.333333 0.666667 0.021200 O\n0.666667 0.333333 0.978800 O\n0.564862 0.825187 0.301773 O\n0.260325 0.435138 0.301773 O\n0.174813 0.739675 0.301773 O\n0.739675 0.174813 0.698227 O\n0.435138 0.260325 0.698227 O\n0.825187 0.564862 0.698227 O\n0.899112 0.486174 0.258458 O\n0.587062 0.100888 0.258458 O\n0.513826 0.412938 0.258458 O\n0.412938 0.513826 0.741542 O\n0.100888 0.587062 0.741542 O\n0.486174 0.899112 0.741542 O\n0.230171 0.162847 0.217773 O\n0.932675 0.769829 0.217773 O\n0.837153 0.067325 0.217773 O\n0.067325 0.837153 0.782227 O\n0.769829 0.932675 0.782227 O\n0.162847 0.230171 0.782227 O\n",
"nsites": 39,
"nelements": 4,
"elements": [
"K",
"Fe",
"B",
"O"
],
"chemical_system": "B-Fe-K-O",
"density": 2.722975018084336,
"density_atomic": 0.06589579772545456,
"volume": 591.8435066601354,
"volume_molar": 9.138884371793162,
"formula_full": "K6 Fe6 B6 O21",
"formula_reduced": "K2Fe2B2O7",
"formula_anonymous": "A2B2C2D7",
"energy": -289.67869931,
"energy_per_atom": -7.427658956666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -261.71569931,
"band_gap": 2.4615,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 29.9997483,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:30.272000Z",
"spacegroup": 150
},
{
"id": "mp-1214075",
"created_at": "2022-09-04T14:41:36.605624Z",
"structure_string": "Ca4 Zn4 F8\n1.0\n-3.655304 3.655304 5.411495\n3.655304 -3.655304 5.411495\n3.655304 3.655304 -5.411495\nCa Zn F\n4 4 8\ndirect\n0.875000 0.625000 0.250000 Ca\n0.375000 0.625000 0.750000 Ca\n0.375000 0.625000 0.250000 Ca\n0.375000 0.125000 0.750000 Ca\n0.375000 0.125000 0.250000 Zn\n0.875000 0.125000 0.750000 Zn\n0.875000 0.125000 0.250000 Zn\n0.875000 0.625000 0.750000 Zn\n0.161093 0.471622 0.310529 F\n0.161093 0.850563 0.689471 F\n0.221622 0.411093 0.810529 F\n0.588907 0.778378 0.189471 F\n0.600563 0.411093 0.189471 F\n0.588907 0.399437 0.810529 F\n0.528378 0.838907 0.689471 F\n0.149437 0.838907 0.310529 F\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Ca",
"Zn",
"F"
],
"chemical_system": "Ca-F-Zn",
"density": 3.295245092232822,
"density_atomic": 0.05532172665021535,
"volume": 289.2172925325301,
"volume_molar": 10.885670286606208,
"formula_full": "Ca4 Zn4 F8",
"formula_reduced": "CaZnF2",
"formula_anonymous": "ABC2",
"energy": -71.95515643,
"energy_per_atom": -4.497197276875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -68.25915643,
"band_gap": 2.1173,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.35e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:26.387000Z",
"spacegroup": 141
},
{
"id": "mp-675585",
"created_at": "2022-09-04T14:41:36.663187Z",
"structure_string": "Ti7 Co3 N10\n1.0\n-2.487232 2.675080 7.062171\n2.487232 -2.675080 7.062171\n2.487232 2.675080 -7.062171\nTi Co N\n7 3 10\ndirect\n0.901802 0.408286 0.506484 Ti\n0.801260 0.803934 0.002675 Ti\n0.601620 0.593301 0.991681 Ti\n0.500000 0.996810 0.496810 Ti\n0.398380 0.390061 0.991681 Ti\n0.198740 0.201415 0.002675 Ti\n0.098198 0.604681 0.506484 Ti\n0.000000 0.059449 0.059449 Co\n0.704619 0.209378 0.504759 Co\n0.295381 0.800140 0.504759 Co\n0.952097 0.865874 0.418630 N\n0.853498 0.267824 0.924076 N\n0.737598 0.647700 0.385298 N\n0.656253 0.070578 0.924076 N\n0.552756 0.466533 0.418630 N\n0.447244 0.865874 0.913777 N\n0.343747 0.267824 0.414325 N\n0.262402 0.647700 0.910103 N\n0.146502 0.070578 0.414325 N\n0.047903 0.466533 0.913777 N\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Ti",
"Co",
"N"
],
"chemical_system": "Co-N-Ti",
"density": 5.759734875959771,
"density_atomic": 0.1064090838830269,
"volume": 187.95387827965465,
"volume_molar": 5.6594235569399345,
"formula_full": "Ti7 Co3 N10",
"formula_reduced": "Ti7Co3N10",
"formula_anonymous": "A3B7C10",
"energy": -182.86546469,
"energy_per_atom": -9.1432732345,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -179.25546469,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.8644695,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:31.645000Z",
"spacegroup": 44
},
{
"id": "mp-754923",
"created_at": "2022-09-04T14:41:36.766102Z",
"structure_string": "Li4 Al2 V2 O8\n1.0\n0.002746 -0.000176 4.975013\n6.478617 0.000365 0.001807\n0.000313 5.551314 -0.000197\nLi Al V O\n4 2 2 8\ndirect\n0.494469 0.001605 0.824302 Li\n0.994527 0.501672 0.175721 Li\n0.493737 0.254573 0.341096 Li\n0.993795 0.754566 0.658905 Li\n0.002128 0.252638 0.667809 Al\n0.502167 0.752815 0.332068 Al\n0.494730 0.507940 0.835254 V\n0.994379 0.008055 0.164775 V\n0.898850 0.026494 0.827346 O\n0.398915 0.526412 0.172428 O\n0.899993 0.244623 0.360716 O\n0.400061 0.744375 0.639517 O\n0.361426 0.261208 0.681508 O\n0.861283 0.761225 0.318470 O\n0.887869 0.480863 0.817682 O\n0.387673 0.980934 0.182404 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Li",
"Al",
"V",
"O"
],
"chemical_system": "Al-Li-O-V",
"density": 2.891889211046371,
"density_atomic": 0.08942269041785009,
"volume": 178.92550453621965,
"volume_molar": 6.7344660866945825,
"formula_full": "Li4 Al2 V2 O8",
"formula_reduced": "Li2AlVO4",
"formula_anonymous": "ABC2D4",
"energy": -116.17840571,
"energy_per_atom": -7.261150356875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -107.28240571,
"band_gap": 2.1379,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0003807,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:26.922000Z",
"spacegroup": 7
},
{
"id": "mp-1220062",
"created_at": "2022-09-04T14:41:35.381204Z",
"structure_string": "P6 Pb10 Br2 O24\n1.0\n5.101438 -8.835950 0.000000\n5.101438 8.835950 0.000000\n0.000000 0.000000 7.433885\nP Pb Br O\n6 10 2 24\ndirect\n0.964619 0.589648 0.749923 P\n0.410352 0.374970 0.749923 P\n0.625030 0.035381 0.749923 P\n0.035381 0.410352 0.249923 P\n0.589648 0.625030 0.249923 P\n0.374970 0.964619 0.249923 P\n0.746450 0.738082 0.749300 Pb\n0.261918 0.008367 0.749300 Pb\n0.991633 0.253550 0.749300 Pb\n0.253550 0.261918 0.249300 Pb\n0.738082 0.991633 0.249300 Pb\n0.008367 0.746450 0.249300 Pb\n0.333333 0.666667 0.503719 Pb\n0.666667 0.333333 0.003719 Pb\n0.666667 0.333333 0.496181 Pb\n0.333333 0.666667 0.996181 Pb\n0.000000 0.000000 0.990395 Br\n0.000000 0.000000 0.490395 Br\n0.908665 0.637706 0.580758 O\n0.362294 0.270960 0.580758 O\n0.729040 0.091335 0.580758 O\n0.091335 0.362294 0.080758 O\n0.637706 0.729040 0.080758 O\n0.270960 0.908665 0.080758 O\n0.091794 0.362747 0.418963 O\n0.637253 0.729047 0.418963 O\n0.270953 0.908206 0.418963 O\n0.908206 0.637253 0.918963 O\n0.362747 0.270953 0.918963 O\n0.729047 0.091794 0.918963 O\n0.878612 0.410388 0.749904 O\n0.589612 0.468224 0.749904 O\n0.531776 0.121388 0.749904 O\n0.121388 0.589612 0.249904 O\n0.410388 0.531776 0.249904 O\n0.468224 0.878612 0.249904 O\n0.138418 0.654243 0.750059 O\n0.345757 0.484175 0.750059 O\n0.515825 0.861582 0.750059 O\n0.861582 0.345757 0.250059 O\n0.654243 0.515825 0.250059 O\n0.484175 0.138418 0.250059 O\n",
"nsites": 42,
"nelements": 4,
"elements": [
"P",
"Pb",
"Br",
"O"
],
"chemical_system": "Br-O-P-Pb",
"density": 6.94175268368381,
"density_atomic": 0.06266969683675717,
"volume": 670.1803602050627,
"volume_molar": 9.60933443748188,
"formula_full": "P6 Pb10 Br2 O24",
"formula_reduced": "P3Pb5BrO12",
"formula_anonymous": "AB3C5D12",
"energy": -286.89165985,
"energy_per_atom": -6.830753805952381,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -269.33565985,
"band_gap": 3.2342000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0019506,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:28.380000Z",
"spacegroup": 173
}
]
}