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=-is_theoretical&page=12190",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_theoretical&page=12188",
"results": [
{
"id": "mp-730422",
"created_at": "2022-09-04T14:40:13.484457Z",
"structure_string": "K4 Sb4 P4 O16 F8\n1.0\n7.164966 0.000000 0.000000\n0.000000 9.391151 0.000000\n0.000000 4.641259 9.381863\nK Sb P O F\n4 4 4 16 8\ndirect\n0.249365 0.082458 0.093015 K\n0.749365 0.917542 0.406985 K\n0.750635 0.917542 0.906985 K\n0.250635 0.082458 0.593015 K\n0.250192 0.684018 0.494661 Sb\n0.750192 0.315982 0.005339 Sb\n0.749808 0.315982 0.505339 Sb\n0.249808 0.684018 0.994661 Sb\n0.578009 0.656575 0.258667 P\n0.078009 0.343425 0.241333 P\n0.421991 0.343425 0.741333 P\n0.921991 0.656575 0.758667 P\n0.767643 0.732369 0.234118 O\n0.267643 0.267631 0.265882 O\n0.232357 0.267631 0.765882 O\n0.732357 0.732369 0.734118 O\n0.574940 0.470344 0.337079 O\n0.074940 0.529656 0.162921 O\n0.425060 0.529656 0.662921 O\n0.925060 0.470344 0.837079 O\n0.461576 0.725609 0.346659 O\n0.961576 0.274391 0.153341 O\n0.538424 0.274391 0.653341 O\n0.038424 0.725609 0.846659 O\n0.021815 0.706299 0.611053 O\n0.521815 0.293701 0.888947 O\n0.978185 0.293701 0.388947 O\n0.478185 0.706299 0.111053 O\n0.377952 0.847471 0.525371 F\n0.877952 0.152529 0.974629 F\n0.622048 0.152529 0.474629 F\n0.122048 0.847471 0.025371 F\n0.117088 0.865878 0.339813 F\n0.617088 0.134122 0.160187 F\n0.882912 0.134122 0.660187 F\n0.382912 0.865878 0.839813 F\n",
"nsites": 36,
"nelements": 5,
"elements": [
"K",
"Sb",
"P",
"O",
"F"
],
"chemical_system": "F-K-O-P-Sb",
"density": 3.091561994296379,
"density_atomic": 0.05702699094864025,
"volume": 631.2800202350214,
"volume_molar": 10.56015872453041,
"formula_full": "K4 Sb4 P4 O16 F8",
"formula_reduced": "KSbP(O2F)2",
"formula_anonymous": "ABCD2E4",
"energy": -225.80395789,
"energy_per_atom": -6.272332163611111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -211.11595789,
"band_gap": 0.0530999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0032898,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:50.016000Z",
"spacegroup": 14
},
{
"id": "mp-707754",
"created_at": "2022-09-04T14:40:06.138046Z",
"structure_string": "Ca4 H8 I8 O28\n1.0\n10.162595 0.000000 0.000000\n0.000000 7.627549 0.000000\n0.000000 0.761166 8.572284\nCa H I O\n4 8 8 28\ndirect\n0.008060 0.163553 0.787342 Ca\n0.508060 0.336447 0.212658 Ca\n0.991940 0.836447 0.212658 Ca\n0.491940 0.663553 0.787342 Ca\n0.005238 0.818719 0.631082 H\n0.505238 0.681281 0.368918 H\n0.994762 0.181281 0.368918 H\n0.494762 0.318719 0.631082 H\n0.098009 0.779222 0.778711 H\n0.598009 0.720778 0.221289 H\n0.901991 0.220778 0.221289 H\n0.401991 0.279222 0.778711 H\n0.690081 0.043259 0.971975 I\n0.190081 0.456741 0.028025 I\n0.309919 0.956741 0.028025 I\n0.809919 0.543259 0.971975 I\n0.186496 0.445662 0.485206 I\n0.686496 0.054338 0.514794 I\n0.813504 0.554338 0.514794 I\n0.313504 0.945662 0.485206 I\n0.859652 0.957860 0.978129 O\n0.359652 0.542140 0.021871 O\n0.140348 0.042140 0.021871 O\n0.640348 0.457860 0.978129 O\n0.669859 0.104023 0.169864 O\n0.169859 0.395977 0.830136 O\n0.330141 0.895977 0.830136 O\n0.830141 0.604023 0.169864 O\n0.602267 0.831057 0.991506 O\n0.102267 0.668943 0.008494 O\n0.397733 0.168943 0.008494 O\n0.897733 0.331057 0.991506 O\n0.813345 0.114765 0.649803 O\n0.313345 0.385235 0.350197 O\n0.186655 0.885235 0.350197 O\n0.686655 0.614765 0.649803 O\n0.936766 0.480337 0.661455 O\n0.436766 0.019663 0.338545 O\n0.063234 0.519663 0.338545 O\n0.563234 0.980337 0.661455 O\n0.122160 0.222651 0.538688 O\n0.622160 0.277349 0.461312 O\n0.877840 0.777349 0.461312 O\n0.377840 0.722651 0.538688 O\n0.071939 0.870251 0.696296 O\n0.571939 0.629749 0.303704 O\n0.928061 0.129749 0.303704 O\n0.428061 0.370251 0.696296 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Ca",
"H",
"I",
"O"
],
"chemical_system": "Ca-H-I-O",
"density": 4.077323303279425,
"density_atomic": 0.07223622830063689,
"volume": 664.4865205341403,
"volume_molar": 8.336731999540048,
"formula_full": "Ca4 H8 I8 O28",
"formula_reduced": "CaH2I2O7",
"formula_anonymous": "AB2C2D7",
"energy": -255.42641684,
"energy_per_atom": -5.321383684166666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -236.19041684,
"band_gap": 3.3605,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0025267,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:46.950000Z",
"spacegroup": 14
},
{
"id": "mp-4253",
"created_at": "2022-09-04T14:40:10.041037Z",
"structure_string": "V2 Cr4 C4\n1.0\n1.423043 -4.590194 0.000000\n1.423043 4.590194 0.000000\n0.000000 0.000000 7.100464\nV Cr C\n2 4 4\ndirect\n0.595868 0.404132 0.750000 V\n0.404132 0.595868 0.250000 V\n0.859253 0.140747 0.571727 Cr\n0.140747 0.859253 0.428273 Cr\n0.140747 0.859253 0.071727 Cr\n0.859253 0.140747 0.928273 Cr\n0.749508 0.250492 0.250000 C\n0.250492 0.749508 0.750000 C\n0.500000 0.500000 0.500000 C\n0.500000 0.500000 0.000000 C\n",
"nsites": 10,
"nelements": 3,
"elements": [
"V",
"Cr",
"C"
],
"chemical_system": "C-Cr-V",
"density": 6.407039228886387,
"density_atomic": 0.10780383488520172,
"volume": 92.76107858916905,
"volume_molar": 5.586202723133983,
"formula_full": "V2 Cr4 C4",
"formula_reduced": "V(CrC)2",
"formula_anonymous": "AB2C2",
"energy": -95.48593489,
"energy_per_atom": -9.548593489,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -95.48593489,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.83e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:45.904000Z",
"spacegroup": 63
},
{
"id": "mp-1196384",
"created_at": "2022-09-04T14:40:12.258132Z",
"structure_string": "K4 Al4 S8 O80\n1.0\n11.360629 0.000000 0.000000\n0.000000 11.360629 0.000000\n0.000000 0.000000 11.360629\nK Al S O\n4 4 8 80\ndirect\n0.500000 0.500000 0.000000 K\n0.500000 0.000000 0.500000 K\n0.000000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 K\n0.000000 0.000000 0.500000 Al\n0.000000 0.500000 0.000000 Al\n0.500000 0.000000 0.000000 Al\n0.500000 0.500000 0.500000 Al\n0.300552 0.699448 0.199448 S\n0.699448 0.199448 0.300552 S\n0.199448 0.300552 0.699448 S\n0.800552 0.800552 0.800552 S\n0.699448 0.300552 0.800552 S\n0.300552 0.800552 0.699448 S\n0.800552 0.699448 0.300552 S\n0.199448 0.199448 0.199448 S\n0.221966 0.778034 0.278034 O\n0.778034 0.278034 0.221966 O\n0.278034 0.221966 0.778034 O\n0.721966 0.721966 0.721966 O\n0.778034 0.221966 0.721966 O\n0.221966 0.721966 0.778034 O\n0.721966 0.778034 0.221966 O\n0.278034 0.278034 0.278034 O\n0.252888 0.577647 0.200488 O\n0.747112 0.077647 0.299512 O\n0.247112 0.422353 0.700488 O\n0.752888 0.922353 0.799512 O\n0.200488 0.252888 0.577647 O\n0.299512 0.747112 0.077647 O\n0.700488 0.247112 0.422353 O\n0.799512 0.752888 0.922353 O\n0.577647 0.200488 0.252888 O\n0.077647 0.299512 0.747112 O\n0.422353 0.700488 0.247112 O\n0.922353 0.799512 0.752888 O\n0.747112 0.422353 0.799512 O\n0.252888 0.922353 0.700488 O\n0.752888 0.577647 0.299512 O\n0.247112 0.077647 0.200488 O\n0.799512 0.747112 0.422353 O\n0.700488 0.252888 0.922353 O\n0.299512 0.752888 0.577647 O\n0.200488 0.247112 0.077647 O\n0.422353 0.799512 0.747112 O\n0.922353 0.700488 0.252888 O\n0.577647 0.299512 0.752888 O\n0.077647 0.200488 0.247112 O\n0.151826 0.715922 0.451613 O\n0.848174 0.215922 0.048387 O\n0.348174 0.284078 0.951613 O\n0.651826 0.784078 0.548387 O\n0.451613 0.151826 0.715922 O\n0.048387 0.848174 0.215922 O\n0.951613 0.348174 0.284078 O\n0.548387 0.651826 0.784078 O\n0.715922 0.451613 0.151826 O\n0.215922 0.048387 0.848174 O\n0.284078 0.951613 0.348174 O\n0.784078 0.548387 0.651826 O\n0.848174 0.284078 0.548387 O\n0.151826 0.784078 0.951613 O\n0.651826 0.715922 0.048387 O\n0.348174 0.215922 0.451613 O\n0.548387 0.848174 0.284078 O\n0.951613 0.151826 0.784078 O\n0.048387 0.651826 0.715922 O\n0.451613 0.348174 0.215922 O\n0.284078 0.548387 0.848174 O\n0.784078 0.951613 0.151826 O\n0.715922 0.048387 0.651826 O\n0.215922 0.451613 0.348174 O\n0.162525 0.513707 0.978853 O\n0.837475 0.013707 0.521147 O\n0.337475 0.486293 0.478853 O\n0.662525 0.986293 0.021147 O\n0.978853 0.162525 0.513707 O\n0.521147 0.837475 0.013707 O\n0.478853 0.337475 0.486293 O\n0.021147 0.662525 0.986293 O\n0.513707 0.978853 0.162525 O\n0.013707 0.521147 0.837475 O\n0.486293 0.478853 0.337475 O\n0.986293 0.021147 0.662525 O\n0.837475 0.486293 0.021147 O\n0.162525 0.986293 0.478853 O\n0.662525 0.513707 0.521147 O\n0.337475 0.013707 0.978853 O\n0.021147 0.837475 0.486293 O\n0.478853 0.162525 0.986293 O\n0.521147 0.662525 0.513707 O\n0.978853 0.337475 0.013707 O\n0.486293 0.021147 0.837475 O\n0.986293 0.478853 0.162525 O\n0.513707 0.521147 0.662525 O\n0.013707 0.978853 0.337475 O\n",
"nsites": 96,
"nelements": 4,
"elements": [
"K",
"Al",
"S",
"O"
],
"chemical_system": "Al-K-O-S",
"density": 2.0394138389832146,
"density_atomic": 0.065473280362354,
"volume": 1466.246986078894,
"volume_molar": 9.197860144888397,
"formula_full": "K4 Al4 S8 O80",
"formula_reduced": "KAl(SO10)2",
"formula_anonymous": "ABC2D20",
"energy": -466.01328721,
"energy_per_atom": -4.8543050751041665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -411.05328721,
"band_gap": 0.0558999999999998,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 70.4508587,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:48.326000Z",
"spacegroup": 205
},
{
"id": "mp-556382",
"created_at": "2022-09-04T14:40:06.197885Z",
"structure_string": "Eu2 Cl2 F2\n1.0\n4.134500 0.000000 0.000000\n0.000000 4.134500 0.000000\n0.000000 0.000000 7.031921\nEu Cl F\n2 2 2\ndirect\n0.000000 0.500000 0.794362 Eu\n0.500000 0.000000 0.205638 Eu\n0.000000 0.500000 0.353547 Cl\n0.500000 0.000000 0.646453 Cl\n0.000000 0.000000 0.000000 F\n0.500000 0.500000 0.000000 F\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Eu",
"Cl",
"F"
],
"chemical_system": "Cl-Eu-F",
"density": 5.702971743761131,
"density_atomic": 0.04991502291593629,
"volume": 120.20429220487024,
"volume_molar": 12.064786126898323,
"formula_full": "Eu2 Cl2 F2",
"formula_reduced": "EuClF",
"formula_anonymous": "ABC",
"energy": -48.93435561000001,
"energy_per_atom": -8.155725935000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -46.78235561,
"band_gap": 0.1154999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:49.495000Z",
"spacegroup": 129
},
{
"id": "mp-7137",
"created_at": "2022-09-04T14:40:06.205500Z",
"structure_string": "Li4 Tb4 O8\n1.0\n3.413793 0.000000 0.000000\n0.000000 5.342850 0.000000\n0.000000 0.000000 11.309436\nLi Tb O\n4 4 8\ndirect\n0.250000 0.097312 0.566285 Li\n0.750000 0.902688 0.433715 Li\n0.750000 0.597312 0.933715 Li\n0.250000 0.402688 0.066285 Li\n0.250000 0.453704 0.359450 Tb\n0.750000 0.546296 0.640550 Tb\n0.750000 0.953704 0.140550 Tb\n0.250000 0.046296 0.859450 Tb\n0.250000 0.307362 0.705262 O\n0.750000 0.692638 0.294738 O\n0.750000 0.807362 0.794738 O\n0.250000 0.192638 0.205262 O\n0.250000 0.758194 0.026611 O\n0.750000 0.241806 0.973389 O\n0.750000 0.258194 0.473389 O\n0.250000 0.741806 0.526611 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Li",
"Tb",
"O"
],
"chemical_system": "Li-O-Tb",
"density": 6.371288707088494,
"density_atomic": 0.07756554892045367,
"volume": 206.27714523632895,
"volume_molar": 7.763937526150853,
"formula_full": "Li4 Tb4 O8",
"formula_reduced": "LiTbO2",
"formula_anonymous": "ABC2",
"energy": -118.10398598,
"energy_per_atom": -7.38149912375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -112.60798598,
"band_gap": 4.5867,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001637,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:49.221000Z",
"spacegroup": 62
},
{
"id": "mp-1190638",
"created_at": "2022-09-04T14:40:12.319159Z",
"structure_string": "Dy8 Ge8 Pd8\n1.0\n4.414496 0.000000 0.000000\n0.000000 7.635554 0.000000\n0.000000 0.000000 13.973292\nDy Ge Pd\n8 8 8\ndirect\n0.000000 0.214008 0.751101 Dy\n0.000000 0.214008 0.248899 Dy\n0.500000 0.785992 0.748899 Dy\n0.500000 0.785992 0.251101 Dy\n0.000000 0.289259 0.500000 Dy\n0.500000 0.710741 0.000000 Dy\n0.000000 0.296038 0.000000 Dy\n0.500000 0.703962 0.500000 Dy\n0.000000 0.590608 0.856611 Ge\n0.000000 0.590608 0.143389 Ge\n0.500000 0.409392 0.643389 Ge\n0.500000 0.409392 0.356611 Ge\n0.000000 0.909936 0.402010 Ge\n0.000000 0.909936 0.597990 Ge\n0.500000 0.090064 0.097990 Ge\n0.500000 0.090064 0.902010 Ge\n0.000000 0.922867 0.891471 Pd\n0.000000 0.922867 0.108529 Pd\n0.500000 0.077133 0.608529 Pd\n0.500000 0.077133 0.391471 Pd\n0.000000 0.581406 0.346009 Pd\n0.000000 0.581406 0.653991 Pd\n0.500000 0.418594 0.153991 Pd\n0.500000 0.418594 0.846009 Pd\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Dy",
"Ge",
"Pd"
],
"chemical_system": "Dy-Ge-Pd",
"density": 9.633534880603241,
"density_atomic": 0.05095547173622006,
"volume": 470.9994664408213,
"volume_molar": 11.818437853298008,
"formula_full": "Dy8 Ge8 Pd8",
"formula_reduced": "DyGePd",
"formula_anonymous": "ABC",
"energy": -139.0979988,
"energy_per_atom": -5.79574995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -139.0979988,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0050784,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:51.030000Z",
"spacegroup": 59
},
{
"id": "mp-6672",
"created_at": "2022-09-04T14:40:06.066130Z",
"structure_string": "Ca12 Fe8 Si12 O48\n1.0\n-6.096541 6.096541 6.096541\n6.096541 -6.096541 6.096541\n6.096541 6.096541 -6.096541\nCa Fe Si O\n12 8 12 48\ndirect\n0.250000 0.375000 0.125000 Ca\n0.750000 0.125000 0.375000 Ca\n0.375000 0.125000 0.250000 Ca\n0.125000 0.375000 0.750000 Ca\n0.250000 0.875000 0.625000 Ca\n0.125000 0.250000 0.375000 Ca\n0.625000 0.250000 0.875000 Ca\n0.750000 0.625000 0.875000 Ca\n0.875000 0.750000 0.625000 Ca\n0.875000 0.625000 0.250000 Ca\n0.625000 0.875000 0.750000 Ca\n0.375000 0.750000 0.125000 Ca\n0.500000 0.000000 0.000000 Fe\n0.500000 0.500000 0.000000 Fe\n0.000000 0.500000 0.500000 Fe\n0.000000 0.000000 0.500000 Fe\n0.500000 0.500000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.125000 0.750000 0.875000 Si\n0.875000 0.250000 0.125000 Si\n0.750000 0.375000 0.625000 Si\n0.125000 0.875000 0.250000 Si\n0.250000 0.125000 0.875000 Si\n0.375000 0.625000 0.750000 Si\n0.375000 0.250000 0.625000 Si\n0.875000 0.125000 0.750000 Si\n0.625000 0.375000 0.250000 Si\n0.750000 0.875000 0.125000 Si\n0.250000 0.625000 0.375000 Si\n0.625000 0.750000 0.375000 Si\n0.587822 0.892821 0.383447 O\n0.383447 0.587822 0.892821 O\n0.295625 0.304999 0.912178 O\n0.490626 0.607179 0.195001 O\n0.304999 0.892821 0.009374 O\n0.116553 0.009374 0.204375 O\n0.383447 0.295625 0.490626 O\n0.892821 0.383447 0.587822 O\n0.195001 0.204375 0.587822 O\n0.490626 0.383447 0.295625 O\n0.892821 0.009374 0.304999 O\n0.607179 0.912178 0.116553 O\n0.912178 0.116553 0.607179 O\n0.295625 0.490626 0.383447 O\n0.587822 0.195001 0.204375 O\n0.204375 0.587822 0.195001 O\n0.009374 0.304999 0.892821 O\n0.912178 0.295625 0.304999 O\n0.009374 0.204375 0.116553 O\n0.804999 0.795625 0.412178 O\n0.195001 0.490626 0.607179 O\n0.607179 0.195001 0.490626 O\n0.204375 0.116553 0.009374 O\n0.116553 0.607179 0.912178 O\n0.412178 0.107179 0.616553 O\n0.616553 0.412178 0.107179 O\n0.704375 0.695001 0.087822 O\n0.509374 0.392821 0.804999 O\n0.695001 0.107179 0.990626 O\n0.883447 0.990626 0.795625 O\n0.616553 0.704375 0.509374 O\n0.107179 0.616553 0.412178 O\n0.883447 0.392821 0.087822 O\n0.795625 0.883447 0.990626 O\n0.392821 0.804999 0.509374 O\n0.695001 0.087822 0.704375 O\n0.804999 0.509374 0.392821 O\n0.990626 0.795625 0.883447 O\n0.087822 0.704375 0.695001 O\n0.990626 0.695001 0.107179 O\n0.795625 0.412178 0.804999 O\n0.412178 0.804999 0.795625 O\n0.704375 0.509374 0.616553 O\n0.087822 0.883447 0.392821 O\n0.392821 0.087822 0.883447 O\n0.107179 0.990626 0.695001 O\n0.509374 0.616553 0.704375 O\n0.304999 0.912178 0.295625 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Ca",
"Fe",
"Si",
"O"
],
"chemical_system": "Ca-Fe-O-Si",
"density": 3.7240066167753194,
"density_atomic": 0.08826316551909544,
"volume": 906.3803629691059,
"volume_molar": 6.82293765987481,
"formula_full": "Ca12 Fe8 Si12 O48",
"formula_reduced": "Ca3Fe2(SiO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -635.67937371,
"energy_per_atom": -7.945992171375001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -584.65537371,
"band_gap": 2.3833,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 39.998814,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:56.547000Z",
"spacegroup": 230
},
{
"id": "mp-22958",
"created_at": "2022-09-04T14:40:12.408201Z",
"structure_string": "K1 Br1 O3\n1.0\n3.380037 -3.033613 0.000000\n3.380037 3.033613 0.000000\n0.657344 0.000000 4.493925\nK Br O\n1 1 3\ndirect\n0.004625 0.004625 0.004625 K\n0.504473 0.504473 0.504473 Br\n0.572299 0.131304 0.572299 O\n0.572299 0.572299 0.131304 O\n0.131304 0.572299 0.572299 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"K",
"Br",
"O"
],
"chemical_system": "Br-K-O",
"density": 3.0090501228091187,
"density_atomic": 0.05425409923836756,
"volume": 92.15893490429727,
"volume_molar": 11.099881565707106,
"formula_full": "K1 Br1 O3",
"formula_reduced": "KBrO3",
"formula_anonymous": "ABC3",
"energy": -22.83537234,
"energy_per_atom": -4.5670744679999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -20.77437234,
"band_gap": 3.8569,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 3.4e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:48.898000Z",
"spacegroup": 160
},
{
"id": "mp-1188689",
"created_at": "2022-09-04T14:40:10.031284Z",
"structure_string": "Nd2 Y6 S12\n1.0\n3.999550 0.000000 0.000000\n0.000000 11.126538 0.000000\n0.000000 3.671033 10.735787\nNd Y S\n2 6 12\ndirect\n0.750000 0.548374 0.806623 Nd\n0.250000 0.451626 0.193377 Nd\n0.750000 0.180421 0.998799 Y\n0.250000 0.819579 0.001201 Y\n0.750000 0.939830 0.666972 Y\n0.250000 0.060170 0.333028 Y\n0.750000 0.660809 0.414147 Y\n0.250000 0.339191 0.585853 Y\n0.750000 0.978362 0.888041 S\n0.250000 0.021638 0.111959 S\n0.750000 0.306153 0.748926 S\n0.250000 0.693847 0.251074 S\n0.750000 0.894714 0.440527 S\n0.250000 0.105286 0.559473 S\n0.750000 0.418880 0.403964 S\n0.250000 0.581120 0.596036 S\n0.750000 0.236215 0.228153 S\n0.250000 0.763785 0.771847 S\n0.750000 0.616307 0.036791 S\n0.250000 0.383693 0.963209 S\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Nd",
"Y",
"S"
],
"chemical_system": "Nd-S-Y",
"density": 4.1941408771951165,
"density_atomic": 0.04186247713032585,
"volume": 477.75481459771714,
"volume_molar": 14.385533711375777,
"formula_full": "Nd2 Y6 S12",
"formula_reduced": "Nd(YS2)3",
"formula_anonymous": "AB3C6",
"energy": -145.66722839,
"energy_per_atom": -7.283361419499999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -139.63122839,
"band_gap": 1.0532,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 4.49e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:53.989000Z",
"spacegroup": 11
},
{
"id": "mp-1204635",
"created_at": "2022-09-04T14:40:10.035827Z",
"structure_string": "Dy16 Ni80 B40\n1.0\n9.010871 0.000000 0.000000\n0.000000 9.472518 0.000000\n0.000000 0.000000 17.554509\nDy Ni B\n16 80 40\ndirect\n0.124720 0.858339 0.278103 Dy\n0.375280 0.141661 0.778103 Dy\n0.624720 0.641661 0.721897 Dy\n0.875280 0.358339 0.221897 Dy\n0.875280 0.141661 0.721897 Dy\n0.624720 0.858339 0.221897 Dy\n0.375280 0.358339 0.278103 Dy\n0.124720 0.641661 0.778103 Dy\n0.219012 0.887074 0.480014 Dy\n0.280988 0.112926 0.980014 Dy\n0.719012 0.612926 0.519986 Dy\n0.780988 0.387074 0.019986 Dy\n0.780988 0.112926 0.519986 Dy\n0.719012 0.887074 0.019986 Dy\n0.280988 0.387074 0.480014 Dy\n0.219012 0.612926 0.980014 Dy\n0.121522 0.961468 0.726980 Ni\n0.378478 0.038532 0.226980 Ni\n0.621522 0.538532 0.273020 Ni\n0.878478 0.461468 0.773020 Ni\n0.878478 0.038532 0.273020 Ni\n0.621522 0.961468 0.773020 Ni\n0.378478 0.461468 0.726980 Ni\n0.121522 0.538532 0.226980 Ni\n0.126421 0.176437 0.237090 Ni\n0.373579 0.823563 0.737090 Ni\n0.626421 0.323563 0.762910 Ni\n0.873579 0.676437 0.262910 Ni\n0.873579 0.823563 0.762910 Ni\n0.626421 0.176437 0.262910 Ni\n0.373579 0.676437 0.237090 Ni\n0.126421 0.323563 0.737090 Ni\n0.078915 0.886229 0.015423 Ni\n0.421085 0.113771 0.515423 Ni\n0.578915 0.613771 0.984577 Ni\n0.921085 0.386229 0.484577 Ni\n0.921085 0.113771 0.984577 Ni\n0.578915 0.886229 0.484577 Ni\n0.421085 0.386229 0.015423 Ni\n0.078915 0.613771 0.515423 Ni\n0.161656 0.781664 0.627657 Ni\n0.338344 0.218336 0.127657 Ni\n0.661656 0.718336 0.372343 Ni\n0.838344 0.281664 0.872343 Ni\n0.838344 0.218336 0.372343 Ni\n0.661656 0.781664 0.872343 Ni\n0.338344 0.281664 0.627657 Ni\n0.161656 0.718336 0.127657 Ni\n0.177044 0.994332 0.131306 Ni\n0.322956 0.005668 0.631306 Ni\n0.677044 0.505668 0.868694 Ni\n0.822956 0.494332 0.368694 Ni\n0.822956 0.005668 0.868694 Ni\n0.677044 0.994332 0.368694 Ni\n0.322956 0.494332 0.131306 Ni\n0.177044 0.505668 0.631306 Ni\n0.230593 0.893189 0.865178 Ni\n0.269407 0.106811 0.365178 Ni\n0.730593 0.606811 0.134822 Ni\n0.769407 0.393189 0.634822 Ni\n0.769407 0.106811 0.134822 Ni\n0.730593 0.893189 0.634822 Ni\n0.269407 0.393189 0.865178 Ni\n0.230593 0.606811 0.365178 Ni\n0.089883 0.147206 0.849851 Ni\n0.410117 0.852794 0.349851 Ni\n0.589883 0.352794 0.150149 Ni\n0.910117 0.647206 0.650149 Ni\n0.910117 0.852794 0.150149 Ni\n0.589883 0.147206 0.650149 Ni\n0.410117 0.647206 0.849851 Ni\n0.089883 0.352794 0.349851 Ni\n0.042651 0.021385 0.596253 Ni\n0.457348 0.978615 0.096253 Ni\n0.542651 0.478615 0.403747 Ni\n0.957349 0.521385 0.903747 Ni\n0.957349 0.978615 0.403747 Ni\n0.542651 0.021385 0.903747 Ni\n0.457348 0.521385 0.596253 Ni\n0.042651 0.478615 0.096253 Ni\n0.044001 0.218002 0.098717 Ni\n0.455999 0.781998 0.598717 Ni\n0.544001 0.281998 0.901283 Ni\n0.955999 0.718002 0.401283 Ni\n0.955999 0.781998 0.901283 Ni\n0.544001 0.218002 0.401283 Ni\n0.455999 0.718002 0.098717 Ni\n0.044001 0.281998 0.598717 Ni\n0.081559 0.166691 0.468824 Ni\n0.418441 0.833309 0.968824 Ni\n0.581559 0.333309 0.531176 Ni\n0.918441 0.666691 0.031176 Ni\n0.918441 0.833309 0.531176 Ni\n0.581559 0.166691 0.031176 Ni\n0.418441 0.666691 0.468824 Ni\n0.081559 0.333309 0.968824 Ni\n0.976239 0.064404 0.176700 B\n0.523761 0.935596 0.676700 B\n0.476239 0.435596 0.823300 B\n0.023761 0.564404 0.323300 B\n0.023761 0.935596 0.823300 B\n0.476239 0.064404 0.323300 B\n0.523761 0.564404 0.176700 B\n0.976239 0.435596 0.676700 B\n0.166860 0.149999 0.666468 B\n0.333140 0.850001 0.166468 B\n0.666860 0.350001 0.333532 B\n0.833140 0.649999 0.833532 B\n0.833140 0.850001 0.333532 B\n0.666860 0.149999 0.833532 B\n0.333140 0.649999 0.666468 B\n0.166860 0.350001 0.166468 B\n0.046419 0.141460 0.344516 B\n0.453581 0.858540 0.844516 B\n0.546419 0.358540 0.655484 B\n0.953581 0.641460 0.155484 B\n0.953581 0.858540 0.655484 B\n0.546419 0.141460 0.155484 B\n0.453581 0.641460 0.344516 B\n0.046419 0.358540 0.844516 B\n0.213167 0.148604 0.560835 B\n0.286833 0.851396 0.060835 B\n0.713167 0.351396 0.439165 B\n0.786833 0.648604 0.939165 B\n0.786833 0.851396 0.439165 B\n0.713167 0.148604 0.939165 B\n0.286833 0.648604 0.560835 B\n0.213167 0.351396 0.060835 B\n0.038981 0.981118 0.918337 B\n0.461019 0.018882 0.418337 B\n0.538981 0.518882 0.081663 B\n0.961019 0.481118 0.581663 B\n0.961019 0.018882 0.081663 B\n0.538981 0.981118 0.581663 B\n0.461019 0.481118 0.918337 B\n0.038981 0.518882 0.418337 B\n",
"nsites": 136,
"nelements": 3,
"elements": [
"Dy",
"Ni",
"B"
],
"chemical_system": "B-Dy-Ni",
"density": 8.564270327389572,
"density_atomic": 0.09076491599934658,
"volume": 1498.376310963358,
"volume_molar": 6.6348772471109365,
"formula_full": "Dy16 Ni80 B40",
"formula_reduced": "Dy2(Ni2B)5",
"formula_anonymous": "A2B5C10",
"energy": -866.68740913,
"energy_per_atom": -6.372701537720588,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -866.68740913,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.048255,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:46.708000Z",
"spacegroup": 61
},
{
"id": "mp-12703",
"created_at": "2022-09-04T14:40:06.081197Z",
"structure_string": "Pr3 Zn3 Ni3\n1.0\n3.613757 -6.259211 0.000000\n3.613757 6.259211 0.000000\n0.000000 0.000000 3.896409\nPr Zn Ni\n3 3 3\ndirect\n0.586951 0.000000 0.500000 Pr\n0.413049 0.413049 0.500000 Pr\n0.000000 0.586951 0.500000 Pr\n0.233077 0.000000 0.000000 Zn\n0.766923 0.766923 0.000000 Zn\n0.000000 0.233077 0.000000 Zn\n0.000000 0.000000 0.500000 Ni\n0.333333 0.666667 0.000000 Ni\n0.666667 0.333333 0.000000 Ni\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Pr",
"Zn",
"Ni"
],
"chemical_system": "Ni-Pr-Zn",
"density": 7.489617263165183,
"density_atomic": 0.051058662959642676,
"volume": 176.26783543301354,
"volume_molar": 11.794552404868035,
"formula_full": "Pr3 Zn3 Ni3",
"formula_reduced": "PrZnNi",
"formula_anonymous": "ABC",
"energy": -38.76151117,
"energy_per_atom": -4.306834574444444,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -38.76151117,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0021613,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:53.188000Z",
"spacegroup": 189
}
]
}