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_magnetic&page=11532",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_magnetic&page=11530",
"results": [
{
"id": "mp-4459",
"created_at": "2022-09-04T14:42:19.832888Z",
"structure_string": "Ce8 Fe56 B4\n1.0\n8.750929 0.000000 0.000000\n0.000000 8.750929 0.000000\n0.000000 0.000000 11.947795\nCe Fe B\n8 56 4\ndirect\n0.856516 0.143484 0.000000 Ce\n0.356516 0.356516 0.500000 Ce\n0.643484 0.643484 0.500000 Ce\n0.143484 0.856516 0.000000 Ce\n0.731470 0.731470 0.000000 Ce\n0.768530 0.231470 0.500000 Ce\n0.231470 0.768530 0.500000 Ce\n0.268530 0.268530 0.000000 Ce\n0.359156 0.038223 0.175394 Fe\n0.640844 0.961777 0.175394 Fe\n0.038223 0.359156 0.824606 Fe\n0.538223 0.140844 0.675394 Fe\n0.461777 0.859156 0.675394 Fe\n0.140844 0.538223 0.324606 Fe\n0.859156 0.461777 0.324606 Fe\n0.961777 0.640844 0.824606 Fe\n0.640844 0.961777 0.824606 Fe\n0.359156 0.038223 0.824606 Fe\n0.961777 0.640844 0.175394 Fe\n0.461777 0.859156 0.324606 Fe\n0.538223 0.140844 0.324606 Fe\n0.859156 0.461777 0.675394 Fe\n0.140844 0.538223 0.675394 Fe\n0.038223 0.359156 0.175394 Fe\n0.566130 0.223603 0.126071 Fe\n0.433870 0.776397 0.126071 Fe\n0.223603 0.566130 0.873929 Fe\n0.723603 0.933870 0.626071 Fe\n0.276397 0.066130 0.626071 Fe\n0.933870 0.723603 0.373929 Fe\n0.066130 0.276397 0.373929 Fe\n0.776397 0.433870 0.873929 Fe\n0.433870 0.776397 0.873929 Fe\n0.566130 0.223603 0.873929 Fe\n0.776397 0.433870 0.126071 Fe\n0.276397 0.066130 0.373929 Fe\n0.723603 0.933870 0.373929 Fe\n0.066130 0.276397 0.626071 Fe\n0.933870 0.723603 0.626071 Fe\n0.223603 0.566130 0.126071 Fe\n0.682362 0.682362 0.753857 Fe\n0.317638 0.317638 0.753857 Fe\n0.682362 0.682362 0.246143 Fe\n0.182362 0.817638 0.253857 Fe\n0.817638 0.182362 0.253857 Fe\n0.817638 0.182362 0.746143 Fe\n0.182362 0.817638 0.746143 Fe\n0.317638 0.317638 0.246143 Fe\n0.902107 0.902107 0.797930 Fe\n0.097893 0.097893 0.797930 Fe\n0.902107 0.902107 0.202070 Fe\n0.402107 0.597893 0.297930 Fe\n0.597893 0.402107 0.297930 Fe\n0.597893 0.402107 0.702070 Fe\n0.402107 0.597893 0.702070 Fe\n0.097893 0.097893 0.202070 Fe\n0.000000 0.000000 0.383940 Fe\n0.500000 0.500000 0.883940 Fe\n0.500000 0.500000 0.116060 Fe\n0.000000 0.000000 0.616060 Fe\n0.500000 0.000000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.622395 0.377605 0.000000 B\n0.122395 0.122395 0.500000 B\n0.877605 0.877605 0.500000 B\n0.377605 0.622395 0.000000 B\n",
"nsites": 68,
"nelements": 3,
"elements": [
"Ce",
"Fe",
"B"
],
"chemical_system": "B-Ce-Fe",
"density": 7.788634461371418,
"density_atomic": 0.07432121995829588,
"volume": 914.9473062761492,
"volume_molar": 8.102855097614416,
"formula_full": "Ce8 Fe56 B4",
"formula_reduced": "Ce2Fe14B",
"formula_anonymous": "AB2C14",
"energy": -553.33660843,
"energy_per_atom": -8.137303065147059,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -553.33660843,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 116.5061581,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:44.233000Z",
"spacegroup": 136
},
{
"id": "mp-1096726",
"created_at": "2022-09-04T14:42:19.617879Z",
"structure_string": "Ba1 Na2 Sn1\n1.0\n-6.894444 7.237143 10.015856\n6.894444 -7.237143 10.015856\n6.894444 7.237143 -10.015856\nBa Na Sn\n1 2 1\ndirect\n0.000000 0.500000 0.500000 Ba\n0.000000 0.216022 0.216022 Na\n0.000000 0.783978 0.783978 Na\n0.000000 0.000000 0.000000 Sn\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ba",
"Na",
"Sn"
],
"chemical_system": "Ba-Na-Sn",
"density": 0.250879605170803,
"density_atomic": 0.002000992798444065,
"volume": 1999.0076941357943,
"volume_molar": 300.95764286021955,
"formula_full": "Ba1 Na2 Sn1",
"formula_reduced": "BaNa2Sn",
"formula_anonymous": "ABC2",
"energy": -4.23691662,
"energy_per_atom": -1.059229155,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -4.23691662,
"band_gap": 0.1966000000000001,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 2.0003691,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:45.633000Z",
"spacegroup": 71
},
{
"id": "mp-1198081",
"created_at": "2022-09-04T14:42:19.654887Z",
"structure_string": "Sn8 C64 N16 Cl48\n1.0\n0.000000 11.473609 11.473609\n11.473609 0.000000 11.473609\n11.473609 11.473609 0.000000\nSn C N Cl\n8 64 16 48\ndirect\n0.875000 0.375000 0.375000 Sn\n0.375000 0.875000 0.375000 Sn\n0.375000 0.375000 0.875000 Sn\n0.375000 0.375000 0.375000 Sn\n0.375000 0.875000 0.875000 Sn\n0.875000 0.875000 0.375000 Sn\n0.875000 0.375000 0.875000 Sn\n0.875000 0.875000 0.875000 Sn\n0.359028 0.213657 0.213657 C\n0.213657 0.359028 0.213657 C\n0.213657 0.213657 0.359028 C\n0.213657 0.213657 0.213657 C\n0.390972 0.536343 0.536343 C\n0.536343 0.390972 0.536343 C\n0.536343 0.536343 0.390972 C\n0.536343 0.536343 0.536343 C\n0.859028 0.713657 0.713657 C\n0.713657 0.713657 0.859028 C\n0.713657 0.859028 0.713657 C\n0.713657 0.713657 0.713657 C\n0.890972 0.036343 0.036343 C\n0.036343 0.036343 0.890972 C\n0.036343 0.890972 0.036343 C\n0.036343 0.036343 0.036343 C\n0.546122 0.918060 0.072006 C\n0.918060 0.546122 0.463812 C\n0.072006 0.463812 0.546122 C\n0.463812 0.072006 0.918060 C\n0.918060 0.072006 0.546122 C\n0.546122 0.463812 0.918060 C\n0.463812 0.546122 0.072006 C\n0.072006 0.918060 0.463812 C\n0.072006 0.546122 0.918060 C\n0.463812 0.918060 0.546122 C\n0.546122 0.072006 0.463812 C\n0.918060 0.463812 0.072006 C\n0.203878 0.831940 0.677994 C\n0.831940 0.203878 0.286188 C\n0.677994 0.286188 0.203878 C\n0.286188 0.677994 0.831940 C\n0.831940 0.677994 0.203878 C\n0.203878 0.286188 0.831940 C\n0.286188 0.203878 0.677994 C\n0.677994 0.831940 0.286188 C\n0.677994 0.203878 0.831940 C\n0.286188 0.831940 0.203878 C\n0.203878 0.677994 0.286188 C\n0.831940 0.286188 0.677994 C\n0.046122 0.572006 0.418060 C\n0.418060 0.963812 0.046122 C\n0.572006 0.046122 0.963812 C\n0.963812 0.418060 0.572006 C\n0.418060 0.046122 0.572006 C\n0.046122 0.418060 0.963812 C\n0.963812 0.572006 0.046122 C\n0.572006 0.963812 0.418060 C\n0.572006 0.418060 0.046122 C\n0.963812 0.046122 0.418060 C\n0.046122 0.963812 0.572006 C\n0.418060 0.572006 0.963812 C\n0.703878 0.177994 0.331940 C\n0.331940 0.786188 0.703878 C\n0.177994 0.703878 0.786188 C\n0.786188 0.331940 0.177994 C\n0.331940 0.703878 0.177994 C\n0.703878 0.331940 0.786188 C\n0.786188 0.177994 0.703878 C\n0.177994 0.786188 0.331940 C\n0.177994 0.331940 0.703878 C\n0.786188 0.703878 0.331940 C\n0.703878 0.786188 0.177994 C\n0.331940 0.177994 0.786188 C\n0.250000 0.250000 0.250000 N\n0.500000 0.500000 0.500000 N\n0.750000 0.750000 0.750000 N\n0.000000 0.000000 0.000000 N\n0.500000 0.500000 0.000000 N\n0.000000 0.000000 0.500000 N\n0.500000 0.000000 0.500000 N\n0.000000 0.500000 0.000000 N\n0.000000 0.500000 0.500000 N\n0.500000 0.000000 0.000000 N\n0.250000 0.250000 0.750000 N\n0.750000 0.750000 0.250000 N\n0.250000 0.750000 0.250000 N\n0.750000 0.250000 0.750000 N\n0.750000 0.250000 0.250000 N\n0.250000 0.750000 0.750000 N\n0.988155 0.472924 0.303180 Cl\n0.472924 0.988155 0.235741 Cl\n0.303180 0.235741 0.988155 Cl\n0.235741 0.303180 0.472924 Cl\n0.472924 0.303180 0.988155 Cl\n0.988155 0.235741 0.472924 Cl\n0.235741 0.988155 0.303180 Cl\n0.303180 0.472924 0.235741 Cl\n0.303180 0.988155 0.472924 Cl\n0.235741 0.472924 0.988155 Cl\n0.988155 0.303180 0.235741 Cl\n0.472924 0.235741 0.303180 Cl\n0.761845 0.277076 0.446820 Cl\n0.277076 0.761845 0.514259 Cl\n0.446820 0.514259 0.761845 Cl\n0.514259 0.446820 0.277076 Cl\n0.277076 0.446820 0.761845 Cl\n0.761845 0.514259 0.277076 Cl\n0.514259 0.761845 0.446820 Cl\n0.446820 0.277076 0.514259 Cl\n0.446820 0.761845 0.277076 Cl\n0.514259 0.277076 0.761845 Cl\n0.761845 0.446820 0.514259 Cl\n0.277076 0.514259 0.446820 Cl\n0.488155 0.803180 0.972924 Cl\n0.972924 0.735741 0.488155 Cl\n0.803180 0.488155 0.735741 Cl\n0.735741 0.972924 0.803180 Cl\n0.972924 0.488155 0.803180 Cl\n0.488155 0.972924 0.735741 Cl\n0.735741 0.803180 0.488155 Cl\n0.803180 0.735741 0.972924 Cl\n0.803180 0.972924 0.488155 Cl\n0.735741 0.488155 0.972924 Cl\n0.488155 0.735741 0.803180 Cl\n0.972924 0.803180 0.735741 Cl\n0.261845 0.946820 0.777076 Cl\n0.777076 0.014259 0.261845 Cl\n0.946820 0.261845 0.014259 Cl\n0.014259 0.777076 0.946820 Cl\n0.777076 0.261845 0.946820 Cl\n0.261845 0.777076 0.014259 Cl\n0.014259 0.946820 0.261845 Cl\n0.946820 0.014259 0.777076 Cl\n0.946820 0.777076 0.261845 Cl\n0.014259 0.261845 0.777076 Cl\n0.261845 0.014259 0.946820 Cl\n0.777076 0.946820 0.014259 Cl\n",
"nsites": 136,
"nelements": 4,
"elements": [
"Sn",
"C",
"N",
"Cl"
],
"chemical_system": "C-Cl-N-Sn",
"density": 2.003194296022141,
"density_atomic": 0.04502034048816792,
"volume": 3020.856762194924,
"volume_molar": 13.37648870421741,
"formula_full": "Sn8 C64 N16 Cl48",
"formula_reduced": "SnC8(NCl3)2",
"formula_anonymous": "AB2C6D8",
"energy": -606.0719396100001,
"energy_per_atom": -4.456411320661765,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -570.82393961,
"band_gap": 0.6509,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 24.3653991,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:43.809000Z",
"spacegroup": 228
},
{
"id": "mp-1196236",
"created_at": "2022-09-04T14:42:19.677452Z",
"structure_string": "K8 Sb8 Se4 O20 F24\n1.0\n0.000000 0.000000 5.979735\n12.564287 0.000000 0.000000\n0.000000 15.069964 0.000000\nK Sb Se O F\n8 8 4 20 24\ndirect\n0.059426 0.762134 0.731831 K\n0.559426 0.737866 0.268169 K\n0.940574 0.262134 0.768169 K\n0.440574 0.237866 0.231831 K\n0.428509 0.023913 0.831579 K\n0.928509 0.476087 0.168421 K\n0.571491 0.523913 0.668421 K\n0.071491 0.976087 0.331579 K\n0.531911 0.853277 0.569450 Sb\n0.031911 0.646723 0.430550 Sb\n0.468089 0.353277 0.930550 Sb\n0.968089 0.146723 0.069450 Sb\n0.457276 0.224800 0.593103 Sb\n0.957276 0.275200 0.406897 Sb\n0.542724 0.724800 0.906897 Sb\n0.042724 0.775200 0.093103 Sb\n0.989289 0.531877 0.921847 Se\n0.489289 0.968123 0.078153 Se\n0.010711 0.031877 0.578153 Se\n0.510711 0.468123 0.421847 Se\n0.132580 0.445660 0.857593 O\n0.632580 0.054340 0.142407 O\n0.867420 0.945660 0.642407 O\n0.367420 0.554340 0.357593 O\n0.139347 0.120891 0.644571 O\n0.639347 0.379109 0.355429 O\n0.860653 0.620891 0.855429 O\n0.360653 0.879109 0.144571 O\n0.205364 0.968134 0.517549 O\n0.705364 0.531866 0.482451 O\n0.794636 0.468134 0.982451 O\n0.294636 0.031866 0.017549 O\n0.329794 0.405452 0.489481 O\n0.829794 0.094548 0.510519 O\n0.670206 0.905452 0.010519 O\n0.170206 0.594548 0.989481 O\n0.068627 0.524289 0.676071 O\n0.568627 0.975711 0.323929 O\n0.931373 0.024289 0.823929 O\n0.431373 0.475711 0.176071 O\n0.404148 0.893358 0.685006 F\n0.904148 0.606642 0.314994 F\n0.595852 0.393358 0.814994 F\n0.095852 0.106642 0.185006 F\n0.288467 0.741862 0.564704 F\n0.788467 0.758138 0.435296 F\n0.711533 0.241862 0.935296 F\n0.211533 0.258138 0.064704 F\n0.300873 0.235495 0.871231 F\n0.800873 0.264505 0.128769 F\n0.699127 0.735495 0.628769 F\n0.199127 0.764505 0.371231 F\n0.421429 0.651785 0.801208 F\n0.921429 0.848215 0.198792 F\n0.578571 0.151785 0.698792 F\n0.078571 0.348215 0.301208 F\n0.282526 0.823415 0.887910 F\n0.782526 0.676585 0.112090 F\n0.717474 0.323415 0.612090 F\n0.217474 0.176585 0.387910 F\n0.289695 0.323935 0.668622 F\n0.789695 0.176065 0.331378 F\n0.710305 0.823935 0.831378 F\n0.210305 0.676065 0.168622 F\n",
"nsites": 64,
"nelements": 5,
"elements": [
"K",
"Sb",
"Se",
"O",
"F"
],
"chemical_system": "F-K-O-Sb-Se",
"density": 3.4885805046686444,
"density_atomic": 0.056525963382764104,
"volume": 1132.2230736100091,
"volume_molar": 10.65376050156143,
"formula_full": "K8 Sb8 Se4 O20 F24",
"formula_reduced": "K2Sb2SeO5F6",
"formula_anonymous": "AB2C2D5E6",
"energy": -331.14302503,
"energy_per_atom": -5.17410976609375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -306.31502503,
"band_gap": 0.1897,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0023066,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:45.445000Z",
"spacegroup": 19
},
{
"id": "mp-19722",
"created_at": "2022-09-04T14:42:19.691747Z",
"structure_string": "Mn1 Cu2 Sn1 S4\n1.0\n-2.753128 2.753128 5.417614\n2.753128 -2.753128 5.417614\n2.753128 2.753128 -5.417614\nMn Cu Sn S\n1 2 1 4\ndirect\n0.000000 0.000000 0.000000 Mn\n0.750000 0.250000 0.500000 Cu\n0.250000 0.750000 0.500000 Cu\n0.500000 0.500000 0.000000 Sn\n0.379198 0.889980 0.000000 S\n0.889980 0.379198 0.000000 S\n0.620802 0.620802 0.510782 S\n0.110020 0.110020 0.489218 S\n",
"nsites": 8,
"nelements": 4,
"elements": [
"Mn",
"Cu",
"Sn",
"S"
],
"chemical_system": "Cu-Mn-S-Sn",
"density": 4.336961616284762,
"density_atomic": 0.04870450460304208,
"volume": 164.25585405708696,
"volume_molar": 12.364648422322434,
"formula_full": "Mn1 Cu2 Sn1 S4",
"formula_reduced": "MnCu2SnS4",
"formula_anonymous": "ABC2D4",
"energy": -43.16400574,
"energy_per_atom": -5.3955007175,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -41.15200574,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.9822157,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:42.807000Z",
"spacegroup": 121
},
{
"id": "mp-753130",
"created_at": "2022-09-04T14:42:22.276823Z",
"structure_string": "Li8 Cu2 F14\n1.0\n4.470373 6.130491 0.000000\n-4.470373 6.130491 0.000000\n0.000000 1.032924 5.230897\nLi Cu F\n8 2 14\ndirect\n0.943037 0.761158 0.807590 Li\n0.761158 0.943037 0.307590 Li\n0.697030 0.572248 0.258368 Li\n0.572248 0.697030 0.758368 Li\n0.427752 0.302970 0.241632 Li\n0.302970 0.427752 0.741632 Li\n0.238842 0.056963 0.692410 Li\n0.056963 0.238842 0.192410 Li\n0.762025 0.237975 0.750000 Cu\n0.237975 0.762025 0.250000 Cu\n0.999371 0.186043 0.867027 F\n0.845759 0.340614 0.419333 F\n0.781729 0.626329 0.924288 F\n0.626329 0.781729 0.424288 F\n0.813957 0.000629 0.632973 F\n0.659386 0.154241 0.080667 F\n0.552725 0.447275 0.750000 F\n0.447275 0.552725 0.250000 F\n0.340614 0.845759 0.919333 F\n0.186043 0.999371 0.367027 F\n0.373671 0.218271 0.575712 F\n0.218271 0.373671 0.075712 F\n0.154241 0.659386 0.580667 F\n0.000629 0.813957 0.132973 F\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Li",
"Cu",
"F"
],
"chemical_system": "Cu-F-Li",
"density": 2.59813014456059,
"density_atomic": 0.08370782484545072,
"volume": 286.7115475083848,
"volume_molar": 7.194238735887169,
"formula_full": "Li8 Cu2 F14",
"formula_reduced": "Li4CuF7",
"formula_anonymous": "AB4C7",
"energy": -113.05524356,
"energy_per_atom": -4.710635148333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -106.58724356,
"band_gap": 0.1221000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0004835,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:45.160000Z",
"spacegroup": 15
},
{
"id": "mp-1376023",
"created_at": "2022-09-04T14:42:22.278855Z",
"structure_string": "K4 W4 O10\n1.0\n5.765257 0.000000 0.000000\n-0.007484 5.779069 0.000000\n-2.875591 -2.891490 8.007788\nK W O\n4 4 10\ndirect\n0.875993 0.883089 0.745817 K\n0.124007 0.116911 0.254183 K\n0.377654 0.369982 0.745858 K\n0.622346 0.630018 0.254142 K\n0.500000 0.000000 0.500000 W\n0.000000 0.500000 0.500000 W\n0.246512 0.748749 0.999917 W\n0.753488 0.251251 0.000083 W\n0.241612 0.741207 0.491184 O\n0.246835 0.244754 0.508370 O\n0.753165 0.755246 0.491630 O\n0.758388 0.258793 0.508816 O\n0.367381 0.842199 0.761293 O\n0.632619 0.157801 0.238707 O\n0.868942 0.395313 0.761207 O\n0.131058 0.604688 0.238793 O\n0.500000 0.000000 0.000000 O\n0.000000 0.000000 0.000000 O\n",
"nsites": 18,
"nelements": 3,
"elements": [
"K",
"W",
"O"
],
"chemical_system": "K-O-W",
"density": 6.545929797527065,
"density_atomic": 0.06746575525652601,
"volume": 266.80202321249266,
"volume_molar": 8.926218549102323,
"formula_full": "K4 W4 O10",
"formula_reduced": "K2W2O5",
"formula_anonymous": "A2B2C5",
"energy": -104.38007084,
"energy_per_atom": -5.798892824444445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -79.75807083999999,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.2006161,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:46.973000Z",
"spacegroup": 2
},
{
"id": "mp-725525",
"created_at": "2022-09-04T14:42:22.283639Z",
"structure_string": "K4 Al4 O14\n1.0\n4.168753 -5.333430 0.000000\n4.168753 5.333430 0.000000\n0.000000 0.000000 8.014788\nK Al O\n4 4 14\ndirect\n0.511053 0.529887 0.723596 K\n0.470113 0.488947 0.276404 K\n0.011053 0.029887 0.776404 K\n0.970113 0.988947 0.223596 K\n0.067830 0.544552 0.008031 Al\n0.455448 0.932170 0.991969 Al\n0.567830 0.044552 0.491969 Al\n0.955448 0.432170 0.508031 Al\n0.167733 0.334742 0.517698 O\n0.665258 0.832267 0.482302 O\n0.667733 0.834742 0.982302 O\n0.165258 0.332267 0.017698 O\n0.918424 0.479073 0.812729 O\n0.520927 0.081576 0.187271 O\n0.418424 0.979073 0.687271 O\n0.020927 0.581576 0.312729 O\n0.977159 0.620454 0.680247 O\n0.379546 0.022841 0.319753 O\n0.477159 0.120454 0.819753 O\n0.879546 0.522841 0.180247 O\n0.707610 0.292390 0.500000 O\n0.207610 0.792390 0.000000 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"K",
"Al",
"O"
],
"chemical_system": "Al-K-O",
"density": 2.2751538319086677,
"density_atomic": 0.061728806853309774,
"volume": 356.39762246304304,
"volume_molar": 9.755802950008107,
"formula_full": "K4 Al4 O14",
"formula_reduced": "K2Al2O7",
"formula_anonymous": "A2B2C7",
"energy": -124.98912647,
"energy_per_atom": -5.681323930454545,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -122.73512647,
"band_gap": 0.3795,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0002525,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:47.085000Z",
"spacegroup": 41
},
{
"id": "mp-759479",
"created_at": "2022-09-04T14:42:22.299535Z",
"structure_string": "Li16 Co16 Si16 O64\n1.0\n4.930018 8.816844 0.000000\n-4.930018 8.816844 0.000000\n0.000000 2.386904 16.102376\nLi Co Si O\n16 16 16 64\ndirect\n0.203158 0.809811 0.002412 Li\n0.809811 0.203158 0.502412 Li\n0.700956 0.576561 0.252535 Li\n0.262138 0.076661 0.251201 Li\n0.139843 0.309306 0.001342 Li\n0.576561 0.700956 0.752535 Li\n0.705108 0.808521 0.003166 Li\n0.076661 0.262138 0.751201 Li\n0.309306 0.139843 0.501342 Li\n0.808521 0.705108 0.503166 Li\n0.203004 0.570185 0.251744 Li\n0.762182 0.081739 0.253291 Li\n0.639070 0.309055 0.002444 Li\n0.570185 0.203004 0.751744 Li\n0.081739 0.762182 0.753291 Li\n0.309055 0.639070 0.502444 Li\n0.882401 0.268532 0.128791 Co\n0.446822 0.770417 0.128974 Co\n0.268532 0.882401 0.628791 Co\n0.770417 0.446822 0.628974 Co\n0.004903 0.321131 0.378363 Co\n0.509065 0.881892 0.378743 Co\n0.321131 0.004903 0.878363 Co\n0.881892 0.509065 0.878743 Co\n0.380122 0.271452 0.127912 Co\n0.946806 0.769241 0.130269 Co\n0.271452 0.380122 0.627912 Co\n0.769241 0.946806 0.630269 Co\n0.008766 0.822046 0.378990 Co\n0.503466 0.383413 0.379444 Co\n0.822046 0.008766 0.878990 Co\n0.383413 0.503466 0.879444 Co\n0.101431 0.916376 0.190873 Si\n0.916376 0.101431 0.690873 Si\n0.168323 0.980464 0.439354 Si\n0.665577 0.538253 0.441239 Si\n0.980464 0.168323 0.939354 Si\n0.538254 0.665577 0.941239 Si\n0.041116 0.419299 0.188948 Si\n0.601962 0.919358 0.190650 Si\n0.419299 0.041116 0.688948 Si\n0.919358 0.601962 0.690650 Si\n0.165760 0.479871 0.439359 Si\n0.665640 0.040049 0.441903 Si\n0.479871 0.165760 0.939359 Si\n0.040049 0.665640 0.941903 Si\n0.542889 0.420474 0.189190 Si\n0.420474 0.542889 0.689190 Si\n0.675388 0.331870 0.113756 O\n0.949440 0.092627 0.202094 O\n0.520443 0.590478 0.200006 O\n0.419733 0.745846 0.022611 O\n0.331870 0.675388 0.613756 O\n0.505073 0.544877 0.424723 O\n0.984075 0.239895 0.023772 O\n0.259816 0.925639 0.178642 O\n0.092627 0.949440 0.702094 O\n0.001451 0.142171 0.423975 O\n0.590478 0.520443 0.700006 O\n0.745846 0.419733 0.522611 O\n0.544877 0.505073 0.924723 O\n0.794741 0.465751 0.361535 O\n0.297750 0.968968 0.363339 O\n0.876551 0.437653 0.169606 O\n0.239895 0.984075 0.523772 O\n0.925639 0.259816 0.678642 O\n0.142171 0.001451 0.923975 O\n0.628930 0.713161 0.453106 O\n0.590748 0.838299 0.112373 O\n0.106966 0.300413 0.272444 O\n0.602933 0.808550 0.274526 O\n0.465751 0.794741 0.861535 O\n0.968968 0.297750 0.863339 O\n0.437653 0.876551 0.669606 O\n0.173195 0.336230 0.112328 O\n0.447788 0.094560 0.200411 O\n0.132325 0.336436 0.446748 O\n0.713161 0.628930 0.953106 O\n0.838299 0.590748 0.612373 O\n0.300413 0.106966 0.772444 O\n0.808550 0.602933 0.774526 O\n0.018603 0.588855 0.201645 O\n0.921766 0.742360 0.024068 O\n0.336230 0.173195 0.612328 O\n0.507253 0.044742 0.423983 O\n0.480059 0.243318 0.022192 O\n0.760345 0.929275 0.178172 O\n0.094560 0.447788 0.700411 O\n0.336436 0.132325 0.946748 O\n0.001333 0.644949 0.425215 O\n0.588855 0.018603 0.701645 O\n0.742360 0.921766 0.524068 O\n0.044742 0.507253 0.923983 O\n0.293570 0.465283 0.361249 O\n0.799532 0.968253 0.364182 O\n0.243318 0.480059 0.522192 O\n0.379086 0.437033 0.169845 O\n0.929275 0.760345 0.678172 O\n0.644949 0.001333 0.925215 O\n0.626095 0.215953 0.453989 O\n0.087066 0.841389 0.110627 O\n0.104962 0.798671 0.271547 O\n0.605010 0.310235 0.275847 O\n0.465283 0.293570 0.861249 O\n0.968253 0.799532 0.864182 O\n0.437033 0.379086 0.669845 O\n0.215953 0.626095 0.953989 O\n0.139709 0.833779 0.445816 O\n0.841389 0.087066 0.610627 O\n0.798671 0.104962 0.771547 O\n0.310235 0.605010 0.775847 O\n0.833779 0.139709 0.945816 O\n",
"nsites": 112,
"nelements": 4,
"elements": [
"Li",
"Co",
"Si",
"O"
],
"chemical_system": "Co-Li-O-Si",
"density": 2.9979690652663322,
"density_atomic": 0.08000855039951804,
"volume": 1399.8503839993916,
"volume_molar": 7.526871478021775,
"formula_full": "Li16 Co16 Si16 O64",
"formula_reduced": "LiCoSiO4",
"formula_anonymous": "ABCD4",
"energy": -800.2796408700001,
"energy_per_atom": -7.145353936339286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -730.10364087,
"band_gap": 1.2887,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:42.658000Z",
"spacegroup": 9
},
{
"id": "mp-763100",
"created_at": "2022-09-04T14:42:22.346306Z",
"structure_string": "Li4 Mn4 F16\n1.0\n5.297891 0.000000 0.000000\n0.000000 6.977042 0.000000\n0.000000 0.000000 8.829945\nLi Mn F\n4 4 16\ndirect\n0.185902 0.750000 0.250000 Li\n0.314098 0.750000 0.750000 Li\n0.685902 0.250000 0.250000 Li\n0.814098 0.250000 0.750000 Li\n0.250000 0.130197 0.000000 Mn\n0.250000 0.369803 0.500000 Mn\n0.750000 0.869803 0.000000 Mn\n0.750000 0.630197 0.500000 Mn\n0.066724 0.312402 0.898846 F\n0.066724 0.187598 0.601154 F\n0.103391 0.932657 0.871417 F\n0.103391 0.567343 0.628583 F\n0.396609 0.932657 0.128583 F\n0.396609 0.567343 0.371417 F\n0.433276 0.187598 0.398846 F\n0.433276 0.312402 0.101154 F\n0.566724 0.812402 0.601154 F\n0.566724 0.687598 0.898846 F\n0.603391 0.067343 0.871417 F\n0.603391 0.432657 0.628583 F\n0.896609 0.067343 0.128583 F\n0.896609 0.432657 0.371417 F\n0.933276 0.812402 0.398846 F\n0.933276 0.687598 0.101154 F\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Li",
"Mn",
"F"
],
"chemical_system": "F-Li-Mn",
"density": 2.805788183615083,
"density_atomic": 0.07353242474584663,
"volume": 326.3866258042253,
"volume_molar": 8.18977584489372,
"formula_full": "Li4 Mn4 F16",
"formula_reduced": "LiMnF4",
"formula_anonymous": "ABC4",
"energy": -143.80509770999998,
"energy_per_atom": -5.99187907125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -129.74109771,
"band_gap": 2.4813,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.005127,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:43.440000Z",
"spacegroup": 52
},
{
"id": "mp-776627",
"created_at": "2022-09-04T14:42:22.388348Z",
"structure_string": "Li18 Fe6 F36\n1.0\n4.397095 7.359237 0.000000\n-4.397095 7.359237 0.000000\n0.000000 0.840478 10.224256\nLi Fe F\n18 6 36\ndirect\n0.941201 0.654890 0.932110 Li\n0.654890 0.941201 0.432110 Li\n0.454617 0.880135 0.949487 Li\n0.880135 0.454617 0.449487 Li\n0.994378 0.286544 0.730599 Li\n0.286544 0.994378 0.230599 Li\n0.673328 0.372947 0.961517 Li\n0.372947 0.673328 0.461517 Li\n0.190363 0.809637 0.750000 Li\n0.809637 0.190363 0.250000 Li\n0.627053 0.326672 0.538483 Li\n0.326672 0.627053 0.038483 Li\n0.713456 0.005622 0.769401 Li\n0.005622 0.713456 0.269401 Li\n0.119865 0.545383 0.550513 Li\n0.545383 0.119865 0.050513 Li\n0.345110 0.058799 0.567890 Li\n0.058799 0.345110 0.067890 Li\n0.659983 0.665227 0.704535 Fe\n0.665227 0.659983 0.204535 Fe\n0.000000 0.000000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.334773 0.340017 0.795465 Fe\n0.340017 0.334773 0.295465 Fe\n0.934521 0.921882 0.666459 F\n0.921882 0.934521 0.166459 F\n0.734318 0.773505 0.836518 F\n0.584613 0.893765 0.606245 F\n0.773505 0.734318 0.336518 F\n0.891748 0.568958 0.609862 F\n0.893765 0.584613 0.106245 F\n0.568958 0.891748 0.109862 F\n0.761593 0.440823 0.806363 F\n0.433748 0.755058 0.804760 F\n0.440823 0.761593 0.306363 F\n0.755058 0.433748 0.304760 F\n0.585847 0.569754 0.566755 F\n0.913663 0.240359 0.563345 F\n0.239939 0.905758 0.566391 F\n0.569754 0.585847 0.066755 F\n0.240359 0.913663 0.063345 F\n0.905758 0.239939 0.066391 F\n0.094242 0.760061 0.933609 F\n0.759641 0.086337 0.936655 F\n0.430246 0.414153 0.933245 F\n0.760061 0.094242 0.433609 F\n0.086337 0.759641 0.436655 F\n0.414153 0.430246 0.433245 F\n0.244942 0.566252 0.695240 F\n0.559177 0.238407 0.693637 F\n0.566252 0.244942 0.195240 F\n0.238407 0.559177 0.193637 F\n0.431042 0.108252 0.890138 F\n0.106235 0.415387 0.893755 F\n0.108252 0.431042 0.390138 F\n0.226495 0.265682 0.663482 F\n0.415387 0.106235 0.393755 F\n0.265682 0.226495 0.163482 F\n0.078118 0.065479 0.833541 F\n0.065479 0.078118 0.333541 F\n",
"nsites": 60,
"nelements": 3,
"elements": [
"Li",
"Fe",
"F"
],
"chemical_system": "F-Fe-Li",
"density": 2.8707540548065165,
"density_atomic": 0.09067569679797277,
"volume": 661.6988026425777,
"volume_molar": 6.641405550395105,
"formula_full": "Li18 Fe6 F36",
"formula_reduced": "Li3FeF6",
"formula_anonymous": "AB3C6",
"energy": -333.11120933,
"energy_per_atom": -5.551853488833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -302.94320933,
"band_gap": 3.6786,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 29.9989625,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:45.723000Z",
"spacegroup": 15
},
{
"id": "mp-1245324",
"created_at": "2022-09-04T14:42:22.611268Z",
"structure_string": "Ti50 O50\n1.0\n10.387426 -0.004438 0.024798\n-0.001514 10.600087 -0.223730\n0.017998 -0.221963 11.082078\nTi O\n50 50\ndirect\n0.613918 0.315525 0.178085 Ti\n0.465704 0.954830 0.360017 Ti\n0.703759 0.102724 0.306879 Ti\n0.052588 0.901960 0.068608 Ti\n0.312270 0.868328 0.138938 Ti\n0.431376 0.375487 0.014461 Ti\n0.826498 0.625123 0.096949 Ti\n0.066991 0.174172 0.176726 Ti\n0.104595 0.929705 0.326753 Ti\n0.277378 0.170242 0.750572 Ti\n0.963230 0.948589 0.793239 Ti\n0.379503 0.879809 0.867752 Ti\n0.187562 0.927695 0.658697 Ti\n0.938163 0.867499 0.540686 Ti\n0.273756 0.382112 0.232772 Ti\n0.095553 0.337705 0.659170 Ti\n0.618202 0.751857 0.419084 Ti\n0.740654 0.845699 0.964545 Ti\n0.158133 0.636499 0.652032 Ti\n0.272145 0.496572 0.837588 Ti\n0.757745 0.521094 0.316496 Ti\n0.541409 0.714613 0.191026 Ti\n0.755424 0.107433 0.815183 Ti\n0.030921 0.465123 0.358283 Ti\n0.125680 0.729852 0.871012 Ti\n0.626175 0.384008 0.810895 Ti\n0.914789 0.443034 0.821243 Ti\n0.295961 0.165517 0.040220 Ti\n0.655271 0.857699 0.717058 Ti\n0.448948 0.262139 0.511022 Ti\n0.561468 0.046463 0.101993 Ti\n0.506240 0.487328 0.367835 Ti\n0.576908 0.651593 0.863749 Ti\n0.869228 0.707677 0.777583 Ti\n0.099663 0.412848 0.030266 Ti\n0.196639 0.149884 0.494338 Ti\n0.871926 0.546982 0.555789 Ti\n0.803647 0.349828 0.003404 Ti\n0.335078 0.703454 0.366064 Ti\n0.166312 0.642260 0.147954 Ti\n0.699520 0.324992 0.483797 Ti\n0.859264 0.847808 0.221881 Ti\n0.404405 0.752102 0.631987 Ti\n0.828588 0.103988 0.076022 Ti\n0.439105 0.014494 0.626502 Ti\n0.727231 0.042765 0.537882 Ti\n0.054008 0.191141 0.902907 Ti\n0.527143 0.519167 0.609966 Ti\n0.250494 0.461359 0.500395 Ti\n0.921804 0.199046 0.415769 Ti\n0.470821 0.648320 0.481283 O\n0.097670 0.319945 0.471966 O\n0.658620 0.936023 0.390107 O\n0.682891 0.525238 0.491326 O\n0.082030 0.109922 0.345384 O\n0.074143 0.368344 0.203806 O\n0.501392 0.893762 0.187301 O\n0.990808 0.719853 0.138910 O\n0.255937 0.201304 0.207344 O\n0.126226 0.072399 0.028061 O\n0.737245 0.700923 0.262360 O\n0.679551 0.046432 0.963647 O\n0.876581 0.170911 0.239887 O\n0.459269 0.500522 0.884903 O\n0.861268 0.386112 0.407573 O\n0.391291 0.998860 0.017279 O\n0.829500 0.724678 0.605781 O\n0.823978 0.199305 0.563577 O\n0.562475 0.844849 0.882089 O\n0.731588 0.969928 0.167564 O\n0.651660 0.686186 0.031959 O\n0.600581 0.158744 0.462373 O\n0.017426 0.600280 0.774347 O\n0.932717 0.496474 0.003208 O\n0.607935 0.047915 0.704250 O\n0.055695 0.565421 0.511098 O\n0.911276 0.066242 0.921596 O\n0.197946 0.560193 0.314309 O\n0.479277 0.209101 0.098076 O\n0.362517 0.255768 0.887595 O\n0.836508 0.977870 0.667755 O\n0.180436 0.586877 0.974324 O\n0.227314 0.839258 0.981512 O\n0.749715 0.449949 0.156034 O\n0.948978 0.814726 0.918637 O\n0.567645 0.341860 0.644163 O\n0.341341 0.555750 0.659591 O\n0.286483 0.295442 0.611676 O\n0.287867 0.887169 0.321293 O\n0.126782 0.051326 0.782134 O\n0.353161 0.687130 0.168058 O\n0.256623 0.782754 0.749326 O\n0.112879 0.372803 0.843222 O\n0.453415 0.432827 0.195716 O\n0.958830 0.823653 0.371542 O\n0.575458 0.690572 0.690419 O\n0.099217 0.980703 0.518358 O\n0.620847 0.348258 0.981326 O\n0.372818 0.083333 0.466821 O\n0.922329 0.405838 0.649377 O\n",
"nsites": 100,
"nelements": 2,
"elements": [
"Ti",
"O"
],
"chemical_system": "O-Ti",
"density": 4.347487057898251,
"density_atomic": 0.08198733300761964,
"volume": 1219.7006090039094,
"volume_molar": 7.345208752479266,
"formula_full": "Ti50 O50",
"formula_reduced": "TiO",
"formula_anonymous": "AB",
"energy": -899.4395134800002,
"energy_per_atom": -8.994395134800001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -865.08951348,
"band_gap": 0.0007000000000001,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 1.9953386,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:42.476000Z",
"spacegroup": 1
}
]
}