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=81",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_theoretical&page=79",
"results": [
{
"id": "mp-997042",
"created_at": "2022-09-04T14:40:22.238405Z",
"structure_string": "Tl2 Cu2 O4\n1.0\n5.485646 0.000000 0.000000\n0.000000 5.675069 0.000000\n0.000000 2.780402 5.158291\nTl Cu O\n2 2 4\ndirect\n0.750000 0.695265 0.140720 Tl\n0.250000 0.304735 0.859280 Tl\n0.250000 0.988130 0.505300 Cu\n0.750000 0.011870 0.494700 Cu\n0.000038 0.999981 0.713116 O\n0.999962 0.000019 0.286884 O\n0.500038 0.000019 0.286884 O\n0.499962 0.999981 0.713116 O\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Tl",
"Cu",
"O"
],
"chemical_system": "Cu-O-Tl",
"density": 6.202852958944729,
"density_atomic": 0.049817877878406934,
"volume": 160.58492133137452,
"volume_molar": 12.0883125023883,
"formula_full": "Tl2 Cu2 O4",
"formula_reduced": "TlCuO2",
"formula_anonymous": "ABC2",
"energy": -40.3156404,
"energy_per_atom": -5.03945505,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -37.5676404,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.9e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:54.479000Z",
"spacegroup": 11
},
{
"id": "mp-995195",
"created_at": "2022-09-04T14:40:22.240503Z",
"structure_string": "H2 C2\n1.0\n2.669109 -3.134663 0.000000\n2.669109 3.134663 0.000000\n0.000000 0.000000 2.470405\nH C\n2 2\ndirect\n0.233553 0.233553 0.250000 H\n0.766447 0.766447 0.750000 H\n0.438947 0.438947 0.250000 C\n0.561053 0.561053 0.750000 C\n",
"nsites": 4,
"nelements": 2,
"elements": [
"H",
"C"
],
"chemical_system": "C-H",
"density": 1.0458981387924484,
"density_atomic": 0.09676196307151567,
"volume": 41.338557766171455,
"volume_molar": 6.223665342081892,
"formula_full": "H2 C2",
"formula_reduced": "HC",
"formula_anonymous": "AB",
"energy": -25.18574733,
"energy_per_atom": -6.2964368325,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -25.18574733,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001032,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:53.060000Z",
"spacegroup": 63
},
{
"id": "mp-1279456",
"created_at": "2022-09-04T14:40:22.250361Z",
"structure_string": "Li4 Co2 Ni2 O8\n1.0\n-5.125864 0.186236 0.003985\n2.075941 4.690411 0.003983\n0.004276 -0.006826 -5.779200\nLi Co Ni O\n4 2 2 8\ndirect\n0.999728 0.500266 0.750001 Li\n0.500007 0.999996 0.250001 Li\n0.500524 0.500138 0.998140 Li\n0.999856 0.999484 0.501861 Li\n0.499681 0.000311 0.749999 Co\n0.999977 0.500021 0.250000 Co\n0.999715 0.999889 0.996841 Ni\n0.500108 0.500287 0.503159 Ni\n0.222418 0.277579 0.249998 O\n0.736436 0.763566 0.750000 O\n0.777348 0.722656 0.249999 O\n0.264749 0.235258 0.750000 O\n0.234446 0.775345 0.998989 O\n0.724658 0.265557 0.501013 O\n0.763309 0.222958 0.997228 O\n0.277042 0.736688 0.502773 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Li",
"Co",
"Ni",
"O"
],
"chemical_system": "Co-Li-Ni-O",
"density": 4.599033970411817,
"density_atomic": 0.11333054664344641,
"volume": 141.17994198279317,
"volume_molar": 5.313784269431337,
"formula_full": "Li4 Co2 Ni2 O8",
"formula_reduced": "Li2CoNiO4",
"formula_anonymous": "ABC2D4",
"energy": -97.93086869,
"energy_per_atom": -6.120679293125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -84.07686869,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0000004,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:48.836000Z",
"spacegroup": 21
},
{
"id": "mp-1147560",
"created_at": "2022-09-04T14:40:22.252576Z",
"structure_string": "K1 Y1 Cu2 O4\n1.0\n3.880632 0.000000 0.000000\n0.000000 3.880632 0.000000\n0.000000 0.000000 7.181065\nK Y Cu O\n1 1 2 4\ndirect\n0.000000 0.000000 0.000000 K\n0.000000 0.000000 0.500000 Y\n0.500000 0.500000 0.722992 Cu\n0.500000 0.500000 0.277008 Cu\n0.000000 0.500000 0.700144 O\n0.500000 0.000000 0.700144 O\n0.000000 0.500000 0.299856 O\n0.500000 0.000000 0.299856 O\n",
"nsites": 8,
"nelements": 4,
"elements": [
"K",
"Y",
"Cu",
"O"
],
"chemical_system": "Cu-K-O-Y",
"density": 4.899746556596155,
"density_atomic": 0.07397691358691752,
"volume": 108.1418460449905,
"volume_molar": 8.140567736614775,
"formula_full": "K1 Y1 Cu2 O4",
"formula_reduced": "KY(CuO2)2",
"formula_anonymous": "ABC2D4",
"energy": -51.70274333,
"energy_per_atom": -6.46284291625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -48.95474333,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000912,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:02.809000Z",
"spacegroup": 123
},
{
"id": "mp-1238771",
"created_at": "2022-09-04T14:40:16.647446Z",
"structure_string": "Li2 Ce1 Sm1 Mo4 O16\n1.0\n5.307723 0.000000 0.000000\n0.000000 5.307723 0.000000\n0.000000 0.000000 11.425429\nLi Ce Sm Mo O\n2 1 1 4 16\ndirect\n0.000000 0.500000 0.750327 Li\n0.500000 0.000000 0.249673 Li\n0.000000 0.000000 0.500000 Ce\n0.500000 0.500000 0.000000 Sm\n0.500000 0.000000 0.754093 Mo\n0.000000 0.500000 0.245907 Mo\n0.000000 0.000000 0.000000 Mo\n0.500000 0.500000 0.500000 Mo\n0.352395 0.247619 0.839027 O\n0.856956 0.741207 0.335104 O\n0.647605 0.752381 0.839027 O\n0.143044 0.258793 0.335104 O\n0.748632 0.646117 0.584133 O\n0.243462 0.154835 0.084138 O\n0.251368 0.353883 0.584133 O\n0.756538 0.845165 0.084138 O\n0.154835 0.756538 0.915862 O\n0.646117 0.251368 0.415867 O\n0.845165 0.243462 0.915862 O\n0.353883 0.748632 0.415867 O\n0.752381 0.352395 0.160973 O\n0.258793 0.856956 0.664896 O\n0.247619 0.647605 0.160973 O\n0.741207 0.143044 0.664896 O\n",
"nsites": 24,
"nelements": 5,
"elements": [
"Li",
"Ce",
"Sm",
"Mo",
"O"
],
"chemical_system": "Ce-Li-Mo-O-Sm",
"density": 4.870594160511783,
"density_atomic": 0.07456280307533913,
"volume": 321.8763111111866,
"volume_molar": 8.07660188675466,
"formula_full": "Li2 Ce1 Sm1 Mo4 O16",
"formula_reduced": "Li2CeSm(MoO4)4",
"formula_anonymous": "ABC2D4E16",
"energy": -196.63358814,
"energy_per_atom": -8.1930661725,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -172.83358814,
"band_gap": 0.1394999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9996289,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:49.859000Z",
"spacegroup": 81
},
{
"id": "mp-765613",
"created_at": "2022-09-04T14:40:22.254650Z",
"structure_string": "Li4 Cu12 O12\n1.0\n-1.982974 1.982974 18.405904\n1.982974 -1.982974 18.405904\n1.982974 1.982974 -18.405904\nLi Cu O\n4 12 12\ndirect\n0.811024 0.811024 0.000000 Li\n0.560665 0.560665 0.000000 Li\n0.439335 0.439335 0.000000 Li\n0.188976 0.188976 0.000000 Li\n0.624920 0.124920 0.500000 Cu\n0.124920 0.624920 0.500000 Cu\n0.500000 0.000000 0.500000 Cu\n0.375080 0.875080 0.500000 Cu\n0.250000 0.750000 0.500000 Cu\n0.072858 0.072858 0.000000 Cu\n0.927142 0.927142 0.000000 Cu\n0.676629 0.676629 0.000000 Cu\n0.323371 0.323371 0.000000 Cu\n0.000000 0.500000 0.500000 Cu\n0.750000 0.250000 0.500000 Cu\n0.875080 0.375080 0.500000 Cu\n0.324432 0.824432 0.500000 O\n0.425592 0.925592 0.500000 O\n0.574408 0.074408 0.500000 O\n0.175568 0.675568 0.500000 O\n0.000000 0.000000 0.000000 O\n0.753675 0.753675 0.000000 O\n0.500000 0.500000 0.000000 O\n0.246325 0.246325 0.000000 O\n0.074408 0.574408 0.500000 O\n0.925592 0.425592 0.500000 O\n0.675568 0.175568 0.500000 O\n0.824432 0.324432 0.500000 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Li",
"Cu",
"O"
],
"chemical_system": "Cu-Li-O",
"density": 5.634377594767793,
"density_atomic": 0.09671789762113667,
"volume": 289.5017436140061,
"volume_molar": 6.226500893960629,
"formula_full": "Li4 Cu12 O12",
"formula_reduced": "Li(CuO)3",
"formula_anonymous": "AB3C3",
"energy": -147.43542293,
"energy_per_atom": -5.265550818928571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -139.19142293,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.020166,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:51.042000Z",
"spacegroup": 139
},
{
"id": "mp-1229296",
"created_at": "2022-09-04T14:40:22.265364Z",
"structure_string": "Cd2 Fe3 Cu10 Sn5 Se20\n1.0\n0.000000 5.704968 20.609580\n4.115930 0.000000 20.609580\n4.115930 5.704968 0.000000\nCd Fe Cu Sn Se\n2 3 10 5 20\ndirect\n0.601300 0.999310 0.000690 Cd\n0.000690 0.398700 0.601300 Cd\n0.399644 0.798811 0.201189 Fe\n0.798814 0.201186 0.798814 Fe\n0.201189 0.600356 0.399644 Fe\n0.250195 0.650249 0.849705 Cu\n0.849705 0.249851 0.250195 Cu\n0.450914 0.845945 0.648996 Cu\n0.648996 0.054145 0.450914 Cu\n0.049873 0.450127 0.049873 Cu\n0.750149 0.150295 0.349751 Cu\n0.349751 0.749805 0.750149 Cu\n0.945855 0.351004 0.154055 Cu\n0.154055 0.549086 0.945855 Cu\n0.549873 0.950127 0.549873 Cu\n0.299993 0.700007 0.299993 Sn\n0.896088 0.299869 0.700131 Sn\n0.499050 0.896424 0.103576 Sn\n0.700131 0.103912 0.896088 Sn\n0.103576 0.500950 0.499050 Sn\n0.887913 0.020273 0.979727 Se\n0.288291 0.421130 0.578870 Se\n0.688587 0.807714 0.192286 Se\n0.088988 0.206760 0.793240 Se\n0.487004 0.619691 0.380309 Se\n0.793240 0.911012 0.088988 Se\n0.192286 0.311413 0.688587 Se\n0.578870 0.711709 0.288291 Se\n0.979727 0.112087 0.887913 Se\n0.380309 0.512996 0.487004 Se\n0.202836 0.398563 0.109405 Se\n0.601437 0.797164 0.710804 Se\n0.036549 0.161819 0.301634 Se\n0.435032 0.564968 0.899066 Se\n0.838181 0.963451 0.500002 Se\n0.710804 0.890595 0.601437 Se\n0.109405 0.289196 0.202836 Se\n0.500002 0.698366 0.838181 Se\n0.899066 0.100934 0.435032 Se\n0.301634 0.499998 0.036549 Se\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Cd",
"Fe",
"Cu",
"Sn",
"Se"
],
"chemical_system": "Cd-Cu-Fe-Se-Sn",
"density": 5.491053695969106,
"density_atomic": 0.04132755013629993,
"volume": 967.8773570675829,
"volume_molar": 14.571734206694412,
"formula_full": "Cd2 Fe3 Cu10 Sn5 Se20",
"formula_reduced": "Cd2Fe3Cu10(SnSe4)5",
"formula_anonymous": "A2B3C5D10E20",
"energy": -179.37109372999998,
"energy_per_atom": -4.48427734325,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -169.93109373,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.5146332,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:51.170000Z",
"spacegroup": 42
},
{
"id": "mp-645206",
"created_at": "2022-09-04T14:40:22.284736Z",
"structure_string": "Cu8 Re8 O32\n1.0\n7.242154 -0.003743 2.908625\n3.618886 9.806865 1.447460\n-0.026785 -0.007368 10.552135\nCu Re O\n8 8 32\ndirect\n0.683771 0.720712 0.043843 Cu\n0.475225 0.222582 0.456003 Cu\n0.949038 0.956025 0.279050 Cu\n0.156293 0.777500 0.547807 Cu\n0.448635 0.278900 0.954139 Cu\n0.181824 0.050311 0.723037 Cu\n0.653777 0.545807 0.777101 Cu\n0.978465 0.452251 0.224306 Cu\n0.351046 0.546373 0.259348 Re\n0.850195 0.257037 0.546251 Re\n0.360484 0.046323 0.240423 Re\n0.857440 0.242071 0.046917 Re\n0.647656 0.954482 0.758175 Re\n0.655422 0.742251 0.454358 Re\n0.147055 0.758066 0.954782 Re\n0.153169 0.454730 0.742964 Re\n0.204748 0.603710 0.673566 O\n0.109589 0.889074 0.834196 O\n0.639570 0.316340 0.006263 O\n0.964117 0.682172 0.995440 O\n0.894264 0.496035 0.818814 O\n0.267885 0.384242 0.865045 O\n0.206321 0.505984 0.185662 O\n0.193299 0.665786 0.391777 O\n0.244108 0.335634 0.610483 O\n0.481310 0.396711 0.328161 O\n0.141142 0.007235 0.315062 O\n0.462873 0.996625 0.683971 O\n0.517076 0.616554 0.136051 O\n0.125623 0.828906 0.104127 O\n0.692253 0.390163 0.665032 O\n0.057449 0.173443 0.897022 O\n0.630798 0.103715 0.826651 O\n0.980898 0.325562 0.396223 O\n0.770995 0.863831 0.382928 O\n0.830739 0.109732 0.165929 O\n0.397011 0.818632 0.494287 O\n0.883847 0.882790 0.635299 O\n0.900319 0.364782 0.117877 O\n0.706710 0.182075 0.505847 O\n0.334438 0.165625 0.108232 O\n0.747172 0.609131 0.336076 O\n0.015772 0.134402 0.616905 O\n0.558754 0.896389 0.171102 O\n0.404311 0.116177 0.363400 O\n0.383960 0.635069 0.886686 O\n0.606741 0.835873 0.890843 O\n0.703480 0.674016 0.604754 O\n",
"nsites": 48,
"nelements": 3,
"elements": [
"Cu",
"Re",
"O"
],
"chemical_system": "Cu-O-Re",
"density": 5.554694785751962,
"density_atomic": 0.06397021179917367,
"volume": 750.3492430303323,
"volume_molar": 9.413976584766898,
"formula_full": "Cu8 Re8 O32",
"formula_reduced": "CuReO4",
"formula_anonymous": "ABC4",
"energy": -375.62493274,
"energy_per_atom": -7.8255194320833334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -353.64093274,
"band_gap": 1.4354,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000344,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:55.320000Z",
"spacegroup": 9
},
{
"id": "mp-774483",
"created_at": "2022-09-04T14:40:14.850635Z",
"structure_string": "Zr8 P12 O48\n1.0\n9.116022 0.000000 0.000000\n0.000000 9.068721 0.000000\n0.000000 8.944763 12.682124\nZr P O\n8 12 48\ndirect\n0.470603 0.630298 0.119933 Zr\n0.536580 0.131855 0.618714 Zr\n0.970603 0.369702 0.380067 Zr\n0.036580 0.868145 0.881286 Zr\n0.963420 0.131855 0.118714 Zr\n0.029397 0.630298 0.619933 Zr\n0.463420 0.868145 0.381286 Zr\n0.529397 0.369702 0.880067 Zr\n0.250938 0.462653 0.506268 P\n0.114748 0.748846 0.143726 P\n0.395900 0.030717 0.857725 P\n0.895900 0.969283 0.642275 P\n0.614748 0.251154 0.356274 P\n0.750938 0.537347 0.993732 P\n0.249062 0.462653 0.006268 P\n0.385252 0.748846 0.643726 P\n0.104100 0.030717 0.357725 P\n0.604100 0.969283 0.142275 P\n0.885252 0.251154 0.856274 P\n0.749062 0.537347 0.493732 P\n0.598454 0.804461 0.137188 O\n0.653519 0.369582 0.567453 O\n0.833288 0.514965 0.415730 O\n0.918657 0.093503 0.847365 O\n0.143292 0.442082 0.437490 O\n0.279942 0.703993 0.162713 O\n0.070993 0.802431 0.033648 O\n0.347919 0.293198 0.568733 O\n0.499313 0.061856 0.770169 O\n0.023824 0.582456 0.227704 O\n0.236665 0.006159 0.834719 O\n0.445036 0.861233 0.963936 O\n0.523824 0.417544 0.272296 O\n0.945036 0.138767 0.536064 O\n0.736665 0.993841 0.665281 O\n0.999313 0.938144 0.729831 O\n0.570993 0.197569 0.466352 O\n0.847919 0.706802 0.931267 O\n0.779942 0.296007 0.337287 O\n0.643292 0.557918 0.062510 O\n0.333288 0.485035 0.084270 O\n0.418657 0.906497 0.652635 O\n0.098454 0.195539 0.362812 O\n0.153519 0.630418 0.932547 O\n0.846481 0.369582 0.067453 O\n0.901546 0.804461 0.637188 O\n0.581343 0.093503 0.347365 O\n0.666712 0.514965 0.915730 O\n0.356708 0.442082 0.937490 O\n0.220058 0.703993 0.662713 O\n0.152081 0.293198 0.068733 O\n0.429007 0.802431 0.533648 O\n0.000687 0.061856 0.270169 O\n0.263335 0.006159 0.334719 O\n0.054964 0.861233 0.463936 O\n0.476176 0.582456 0.727704 O\n0.554964 0.138767 0.036064 O\n0.763335 0.993841 0.165281 O\n0.976176 0.417544 0.772296 O\n0.500687 0.938144 0.229831 O\n0.652081 0.706802 0.431267 O\n0.929007 0.197569 0.966352 O\n0.720058 0.296007 0.837287 O\n0.856708 0.557918 0.562510 O\n0.081343 0.906497 0.152635 O\n0.166712 0.485035 0.584270 O\n0.346481 0.630418 0.432547 O\n0.401546 0.195539 0.862812 O\n",
"nsites": 68,
"nelements": 3,
"elements": [
"Zr",
"P",
"O"
],
"chemical_system": "O-P-Zr",
"density": 2.9608688161815273,
"density_atomic": 0.06485829263752649,
"volume": 1048.4395631570442,
"volume_molar": 9.285074452477396,
"formula_full": "Zr8 P12 O48",
"formula_reduced": "Zr2(PO4)3",
"formula_anonymous": "A2B3C12",
"energy": -579.9862232199999,
"energy_per_atom": -8.529209165,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -547.01022322,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.0128305,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:54.758000Z",
"spacegroup": 14
},
{
"id": "mp-1094172",
"created_at": "2022-09-04T14:40:22.288308Z",
"structure_string": "La3 Mg1\n1.0\n-1.853597 3.137519 5.834952\n1.853597 -3.137519 5.834952\n1.853597 3.137519 -5.834952\nLa Mg\n3 1\ndirect\n0.149513 0.500000 0.649513 La\n0.273913 0.266601 0.007312 La\n0.740712 0.733399 0.007312 La\n0.669197 0.000000 0.669197 Mg\n",
"nsites": 4,
"nelements": 2,
"elements": [
"La",
"Mg"
],
"chemical_system": "La-Mg",
"density": 5.395228085980219,
"density_atomic": 0.02946870355097399,
"volume": 135.7372234947809,
"volume_molar": 20.435716656428742,
"formula_full": "La3 Mg1",
"formula_reduced": "La3Mg",
"formula_anonymous": "AB3",
"energy": -16.46564752,
"energy_per_atom": -4.11641188,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -16.46564752,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0136821,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:02.497000Z",
"spacegroup": 44
},
{
"id": "mp-1218735",
"created_at": "2022-09-04T14:40:22.265404Z",
"structure_string": "Sr8 La8 Mn4 Zn4 O32\n1.0\n3.896319 0.000589 0.000009\n0.000589 3.896336 0.000009\n0.000117 0.000113 50.511009\nSr La Mn Zn O\n8 8 4 4 32\ndirect\n0.999989 0.000002 0.159219 Sr\n0.000001 0.000000 0.409160 Sr\n0.000001 0.999999 0.659235 Sr\n0.000001 0.000000 0.909261 Sr\n0.999992 0.999996 0.090815 Sr\n0.000006 0.999996 0.340776 Sr\n0.000006 0.999999 0.590766 Sr\n0.999999 0.999999 0.840774 Sr\n0.500012 0.499993 0.036354 La\n0.500006 0.500007 0.286330 La\n0.500007 0.499991 0.536269 La\n0.499999 0.500004 0.786283 La\n0.499993 0.500011 0.213676 La\n0.499993 0.500006 0.463606 La\n0.499985 0.500010 0.713703 La\n0.500001 0.500006 0.963768 La\n0.500009 0.500003 0.624996 Mn\n0.499994 0.500004 0.875000 Mn\n0.499968 0.499983 0.125016 Mn\n0.500007 0.500000 0.374978 Mn\n0.000005 0.000004 0.000040 Zn\n0.000003 0.000003 0.250002 Zn\n0.000004 0.000001 0.499955 Zn\n0.000002 0.000002 0.750000 Zn\n0.499993 0.500000 0.084036 O\n0.500008 0.500000 0.333993 O\n0.500004 0.500000 0.583978 O\n0.500001 0.500002 0.833982 O\n0.499991 0.500002 0.165999 O\n0.500002 0.499999 0.415944 O\n0.500004 0.500002 0.666029 O\n0.499999 0.500001 0.916043 O\n0.000008 0.000007 0.206464 O\n0.000004 0.000002 0.456392 O\n0.000001 0.000002 0.706501 O\n0.000010 0.000000 0.956551 O\n0.999997 0.000003 0.043565 O\n0.000007 0.999995 0.293532 O\n0.000006 0.000000 0.543496 O\n0.000004 0.000002 0.793503 O\n0.500003 0.999911 0.125027 O\n0.500004 0.000006 0.374969 O\n0.500002 0.000004 0.625001 O\n0.500004 0.000003 0.875004 O\n0.999927 0.500020 0.125027 O\n0.000011 0.500000 0.374968 O\n0.000009 0.500002 0.625001 O\n0.999988 0.500004 0.875005 O\n0.000003 0.500001 0.000063 O\n0.000003 0.500001 0.249998 O\n0.000008 0.500002 0.499939 O\n0.000004 0.500004 0.750003 O\n0.500003 0.999999 0.000064 O\n0.500006 0.000002 0.249998 O\n0.500002 0.000002 0.499939 O\n0.500000 0.000000 0.750003 O\n",
"nsites": 56,
"nelements": 5,
"elements": [
"Sr",
"La",
"Mn",
"Zn",
"O"
],
"chemical_system": "La-Mn-O-Sr-Zn",
"density": 6.075383384314373,
"density_atomic": 0.0730282822658591,
"volume": 766.826197501569,
"volume_molar": 8.246313035375017,
"formula_full": "Sr8 La8 Mn4 Zn4 O32",
"formula_reduced": "Sr2La2MnZnO8",
"formula_anonymous": "ABC2D2E8",
"energy": -415.73299954,
"energy_per_atom": -7.423803563214285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -387.07699954,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.006399,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:05.697000Z",
"spacegroup": 123
},
{
"id": "mp-1246337",
"created_at": "2022-09-04T14:40:15.423545Z",
"structure_string": "Co2 Re2 N4\n1.0\n2.824176 0.000000 0.000000\n-1.412088 2.445953 0.000000\n0.000000 0.000000 11.258707\nCo Re N\n2 2 4\ndirect\n0.000000 0.000000 0.000000 Co\n0.000000 0.000000 0.500000 Co\n0.666682 0.333362 0.250000 Re\n0.333318 0.666638 0.750000 Re\n0.666644 0.333288 0.633435 N\n0.333356 0.666712 0.366565 N\n0.333356 0.666712 0.133435 N\n0.666644 0.333288 0.866565 N\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Co",
"Re",
"N"
],
"chemical_system": "Co-N-Re",
"density": 11.664271801846079,
"density_atomic": 0.10286357267659713,
"volume": 77.77291602686195,
"volume_molar": 5.854493095367782,
"formula_full": "Co2 Re2 N4",
"formula_reduced": "CoReN2",
"formula_anonymous": "ABC2",
"energy": -70.90333266,
"energy_per_atom": -8.8629165825,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -69.45933266,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0062606,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:47.546000Z",
"spacegroup": 194
}
]
}