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=-total_magnetization&page=10365",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-total_magnetization&page=10363",
"results": [
{
"id": "mp-1214425",
"created_at": "2022-09-04T14:40:06.741739Z",
"structure_string": "C96 Br8 F72\n1.0\n8.068312 0.000000 0.000000\n-0.000000 12.717578 0.000000\n0.000000 0.000000 23.685576\nC Br F\n96 8 72\ndirect\n0.176523 0.100082 0.038943 C\n0.823477 0.899918 0.961057 C\n0.323477 0.899918 0.538943 C\n0.823477 0.600082 0.461057 C\n0.676523 0.100082 0.461057 C\n0.176523 0.399918 0.538943 C\n0.676523 0.399918 0.961057 C\n0.323477 0.600082 0.038943 C\n0.386456 0.047371 0.104478 C\n0.613544 0.952629 0.895522 C\n0.113544 0.952629 0.604478 C\n0.613544 0.547371 0.395522 C\n0.886456 0.047371 0.395522 C\n0.386456 0.452629 0.604478 C\n0.886456 0.452629 0.895522 C\n0.113544 0.547371 0.104478 C\n0.087643 0.015472 0.130224 C\n0.912357 0.984528 0.869776 C\n0.412357 0.984528 0.630224 C\n0.912357 0.515472 0.369776 C\n0.587643 0.015472 0.369776 C\n0.087643 0.484528 0.630224 C\n0.587643 0.484528 0.869776 C\n0.412357 0.515472 0.130224 C\n0.445506 0.407756 0.132564 C\n0.554494 0.592244 0.867436 C\n0.054494 0.592244 0.632564 C\n0.554494 0.907756 0.367436 C\n0.945506 0.407756 0.367436 C\n0.445506 0.092244 0.632564 C\n0.945506 0.092244 0.867436 C\n0.054494 0.907756 0.132564 C\n0.495991 0.082014 0.334038 C\n0.504009 0.917986 0.665962 C\n0.004009 0.917986 0.834038 C\n0.504009 0.582014 0.165962 C\n0.995991 0.082014 0.165962 C\n0.495991 0.417986 0.834038 C\n0.995991 0.417986 0.665962 C\n0.004009 0.582014 0.334038 C\n0.009027 0.083666 0.432215 C\n0.990973 0.916334 0.567785 C\n0.490973 0.916334 0.932215 C\n0.990973 0.583666 0.067785 C\n0.509027 0.083666 0.067785 C\n0.009027 0.416334 0.932215 C\n0.509027 0.416334 0.567785 C\n0.490973 0.583666 0.432215 C\n0.463790 0.127186 0.015936 C\n0.536210 0.872814 0.984064 C\n0.036210 0.872814 0.515936 C\n0.536210 0.627186 0.484064 C\n0.963790 0.127186 0.484064 C\n0.463790 0.372814 0.515936 C\n0.963790 0.372814 0.984064 C\n0.036210 0.627186 0.015936 C\n0.377878 0.040613 0.297009 C\n0.622122 0.959387 0.702991 C\n0.122122 0.959387 0.797009 C\n0.622122 0.540613 0.202991 C\n0.877878 0.040613 0.202991 C\n0.377878 0.459387 0.797009 C\n0.877878 0.459387 0.702991 C\n0.122122 0.540613 0.297009 C\n0.151991 0.432505 0.295147 C\n0.848009 0.567495 0.704853 C\n0.348009 0.567495 0.795147 C\n0.848009 0.932505 0.204853 C\n0.651991 0.432505 0.204853 C\n0.151991 0.067495 0.795147 C\n0.651991 0.067495 0.704853 C\n0.348009 0.932505 0.295147 C\n0.217734 0.055298 0.091180 C\n0.782266 0.944702 0.908820 C\n0.282266 0.944702 0.591180 C\n0.782266 0.555298 0.408820 C\n0.717734 0.055298 0.408820 C\n0.217734 0.444702 0.591180 C\n0.717734 0.444702 0.908820 C\n0.282266 0.555298 0.091180 C\n0.297167 0.135404 0.001237 C\n0.702833 0.864596 0.998763 C\n0.202833 0.864596 0.501237 C\n0.702833 0.635404 0.498763 C\n0.797167 0.135404 0.498763 C\n0.297167 0.364596 0.501237 C\n0.797167 0.364596 0.998763 C\n0.202833 0.635404 0.001237 C\n0.063595 0.365502 0.330668 C\n0.936405 0.634498 0.669332 C\n0.436405 0.634498 0.830668 C\n0.936405 0.865502 0.169332 C\n0.563595 0.365502 0.169332 C\n0.063595 0.134498 0.830668 C\n0.563595 0.134498 0.669332 C\n0.436405 0.865502 0.330668 C\n0.033403 0.228142 0.166114 Br\n0.966597 0.771858 0.833886 Br\n0.466597 0.771858 0.666114 Br\n0.966597 0.728142 0.333886 Br\n0.533403 0.228142 0.333886 Br\n0.033403 0.271858 0.666114 Br\n0.533403 0.271858 0.833886 Br\n0.466597 0.728142 0.166114 Br\n0.088823 0.261010 0.328939 F\n0.911177 0.738990 0.671061 F\n0.411177 0.738990 0.828939 F\n0.911177 0.761010 0.171061 F\n0.588823 0.261010 0.171061 F\n0.088823 0.238990 0.828939 F\n0.588823 0.238990 0.671061 F\n0.411177 0.761010 0.328939 F\n0.253645 0.324001 0.450738 F\n0.746355 0.675998 0.549262 F\n0.246355 0.675998 0.950738 F\n0.746355 0.824002 0.049262 F\n0.753645 0.324001 0.049262 F\n0.253645 0.175999 0.950738 F\n0.753645 0.175999 0.549262 F\n0.246355 0.824002 0.450738 F\n0.015894 0.108903 0.023633 F\n0.984106 0.891097 0.976367 F\n0.484106 0.891097 0.523633 F\n0.984106 0.608903 0.476367 F\n0.515894 0.108903 0.476367 F\n0.015894 0.391097 0.523633 F\n0.515894 0.391097 0.976367 F\n0.484106 0.608903 0.023633 F\n0.170584 0.075145 0.418673 F\n0.829416 0.924855 0.581327 F\n0.329416 0.924855 0.918673 F\n0.829416 0.575145 0.081327 F\n0.670584 0.075145 0.081327 F\n0.170584 0.424855 0.918673 F\n0.670584 0.424855 0.581327 F\n0.329416 0.575145 0.418673 F\n0.082187 0.340530 0.020210 F\n0.917813 0.659470 0.979790 F\n0.417813 0.659470 0.520210 F\n0.917813 0.840530 0.479790 F\n0.582187 0.340530 0.479790 F\n0.082187 0.159470 0.520210 F\n0.582187 0.159470 0.979790 F\n0.417813 0.840530 0.020210 F\n0.290530 0.103729 0.262351 F\n0.709470 0.896271 0.737649 F\n0.209470 0.896271 0.762351 F\n0.709470 0.603729 0.237649 F\n0.790530 0.103729 0.237649 F\n0.290530 0.396271 0.762351 F\n0.790530 0.396271 0.737649 F\n0.209470 0.603729 0.262351 F\n0.362959 0.340750 0.098271 F\n0.637041 0.659250 0.901729 F\n0.137041 0.659250 0.598271 F\n0.637041 0.840750 0.401729 F\n0.862959 0.340750 0.401729 F\n0.362959 0.159250 0.598271 F\n0.862959 0.159250 0.901729 F\n0.137041 0.840750 0.098271 F\n0.436283 0.004055 0.153887 F\n0.563717 0.995945 0.846113 F\n0.063717 0.995945 0.653887 F\n0.563717 0.504055 0.346113 F\n0.936283 0.004055 0.346113 F\n0.436283 0.495945 0.653887 F\n0.936283 0.495945 0.846113 F\n0.063717 0.504055 0.153887 F\n0.265368 0.393108 0.259043 F\n0.734632 0.606892 0.740957 F\n0.234632 0.606892 0.759043 F\n0.734632 0.893108 0.240957 F\n0.765368 0.393108 0.240957 F\n0.265368 0.106892 0.759043 F\n0.765368 0.106892 0.740957 F\n0.234632 0.893108 0.259043 F\n",
"nsites": 176,
"nelements": 3,
"elements": [
"C",
"Br",
"F"
],
"chemical_system": "Br-C-F",
"density": 2.1591606533275036,
"density_atomic": 0.07241718239526487,
"volume": 2430.3624385627586,
"volume_molar": 8.315900399341924,
"formula_full": "C96 Br8 F72",
"formula_reduced": "C12BrF9",
"formula_anonymous": "AB9C12",
"energy": -1186.94549952,
"energy_per_atom": -6.74400852,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1149.40949952,
"band_gap": 3.5622,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001358,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:49.376000Z",
"spacegroup": 61
},
{
"id": "mp-1106390",
"created_at": "2022-09-04T14:39:08.676025Z",
"structure_string": "C4 S4 N8\n1.0\n0.000000 0.000000 7.010137\n8.472294 0.000000 0.000000\n0.000000 4.915742 0.000000\nC S N\n4 4 8\ndirect\n0.025051 0.617755 0.000000 C\n0.974949 0.117755 0.000000 C\n0.483377 0.355798 0.500000 C\n0.516623 0.855798 0.500000 C\n0.625560 0.380670 0.000000 S\n0.374440 0.880670 0.000000 S\n0.879159 0.611650 0.500000 S\n0.120841 0.111650 0.500000 S\n0.037998 0.618131 0.248035 N\n0.037998 0.618131 0.751965 N\n0.962002 0.118131 0.751965 N\n0.962002 0.118131 0.248035 N\n0.469789 0.354032 0.252166 N\n0.469789 0.354032 0.747834 N\n0.530211 0.854032 0.747834 N\n0.530211 0.854032 0.252166 N\n",
"nsites": 16,
"nelements": 3,
"elements": [
"C",
"S",
"N"
],
"chemical_system": "C-N-S",
"density": 1.6400688790686873,
"density_atomic": 0.05480287948807927,
"volume": 291.9554620023264,
"volume_molar": 10.988730548930256,
"formula_full": "C4 S4 N8",
"formula_reduced": "CSN2",
"formula_anonymous": "ABC2",
"energy": -111.72393231,
"energy_per_atom": -6.982745769375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -108.83593231,
"band_gap": 0.7470999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001358,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41.289000Z",
"spacegroup": 26
},
{
"id": "mp-1209059",
"created_at": "2022-09-04T14:41:13.947548Z",
"structure_string": "U6 P4 Pb4 O32\n1.0\n-6.723634 0.000000 2.080170\n0.056303 0.000000 -6.864023\n0.000000 -17.106104 0.000000\nU P Pb O\n6 4 4 32\ndirect\n0.198213 0.895812 0.858208 U\n0.801787 0.104188 0.141792 U\n0.801787 0.104188 0.358208 U\n0.198213 0.895812 0.641792 U\n0.699771 0.895766 0.750000 U\n0.300229 0.104234 0.250000 U\n0.694023 0.901102 0.942993 P\n0.305977 0.098898 0.057007 P\n0.305977 0.098898 0.442993 P\n0.694023 0.901102 0.557007 P\n0.601967 0.385416 0.899830 Pb\n0.398033 0.614584 0.100170 Pb\n0.398033 0.614584 0.399830 Pb\n0.601967 0.385416 0.600170 Pb\n0.718924 0.817192 0.354433 O\n0.281076 0.182808 0.645567 O\n0.281076 0.182808 0.854433 O\n0.718924 0.817192 0.145567 O\n0.573079 0.692659 0.521564 O\n0.426921 0.307341 0.478436 O\n0.426921 0.307341 0.021564 O\n0.573079 0.692659 0.978436 O\n0.015316 0.887404 0.750000 O\n0.984684 0.112596 0.250000 O\n0.221889 0.933557 0.995574 O\n0.778111 0.066443 0.004426 O\n0.778111 0.066443 0.495574 O\n0.221889 0.933557 0.504426 O\n0.615726 0.611604 0.750000 O\n0.384274 0.388396 0.250000 O\n0.558523 0.977208 0.885007 O\n0.441477 0.022792 0.114993 O\n0.441477 0.022792 0.385007 O\n0.558523 0.977208 0.614993 O\n0.132298 0.621505 0.874928 O\n0.867702 0.378495 0.125072 O\n0.867702 0.378495 0.374928 O\n0.132298 0.621505 0.625072 O\n0.377002 0.872335 0.750000 O\n0.622998 0.127665 0.250000 O\n0.853177 0.862498 0.887171 O\n0.146823 0.137502 0.112829 O\n0.146823 0.137502 0.387171 O\n0.853177 0.862498 0.612829 O\n0.780394 0.174729 0.750000 O\n0.219606 0.825271 0.250000 O\n",
"nsites": 46,
"nelements": 4,
"elements": [
"U",
"P",
"Pb",
"O"
],
"chemical_system": "O-P-Pb-U",
"density": 6.100206467706522,
"density_atomic": 0.058415413776857966,
"volume": 787.4633940917748,
"volume_molar": 10.309163918626131,
"formula_full": "U6 P4 Pb4 O32",
"formula_reduced": "U3P2(PbO8)2",
"formula_anonymous": "A2B2C3D16",
"energy": -402.06425148,
"energy_per_atom": -8.740527206086956,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -380.08025148,
"band_gap": 1.8729,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001358,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:17.214000Z",
"spacegroup": 11
},
{
"id": "mp-1224735",
"created_at": "2022-09-04T14:47:36.349149Z",
"structure_string": "K12 Ag4 As8 C1 Se20 O1\n1.0\n9.401804 0.000000 0.000000\n-0.040331 11.871659 0.000000\n-3.804980 -0.057056 12.648263\nK Ag As C Se O\n12 4 8 1 20 1\ndirect\n0.538204 0.285484 0.573471 K\n0.445606 0.797793 0.917248 K\n0.462861 0.703914 0.416811 K\n0.527866 0.199824 0.080373 K\n0.859675 0.850618 0.763674 K\n0.139024 0.364046 0.708027 K\n0.133531 0.124468 0.194436 K\n0.861660 0.626329 0.301344 K\n0.849972 0.251697 0.396336 K\n0.145008 0.748877 0.105361 K\n0.154908 0.743473 0.603452 K\n0.837518 0.257536 0.878797 K\n0.665311 0.992569 0.533707 Ag\n0.327197 0.492491 0.966040 Ag\n0.331130 0.007407 0.460762 Ag\n0.665226 0.508739 0.039262 Ag\n0.501571 0.079172 0.751331 As\n0.494745 0.568552 0.749229 As\n0.505773 0.925100 0.254507 As\n0.487866 0.427813 0.246825 As\n0.090813 0.054843 0.615228 As\n0.895559 0.553379 0.879658 As\n0.916515 0.942817 0.392854 As\n0.079871 0.444173 0.109460 As\n0.909756 0.040920 0.976327 C\n0.809058 0.809013 0.485621 Se\n0.183535 0.311899 0.013854 Se\n0.190380 0.185578 0.517027 Se\n0.796259 0.688009 0.975048 Se\n0.876168 0.142481 0.650073 Se\n0.111857 0.639155 0.846943 Se\n0.127275 0.852480 0.353464 Se\n0.866601 0.354343 0.146755 Se\n0.497394 0.903401 0.655400 Se\n0.500931 0.397191 0.849999 Se\n0.511862 0.101869 0.350390 Se\n0.485950 0.602788 0.149475 Se\n0.731215 0.991261 0.951820 Se\n0.341204 0.519406 0.567243 Se\n0.346041 0.966596 0.083420 Se\n0.650066 0.469591 0.417395 Se\n0.276763 0.066062 0.799859 Se\n0.721015 0.565732 0.693878 Se\n0.741546 0.929619 0.209780 Se\n0.250287 0.434100 0.292124 Se\n0.157428 0.525388 0.575912 O\n",
"nsites": 46,
"nelements": 6,
"elements": [
"K",
"Ag",
"As",
"C",
"Se",
"O"
],
"chemical_system": "Ag-As-C-K-O-Se",
"density": 3.654851580385577,
"density_atomic": 0.03258399553305292,
"volume": 1411.736014797142,
"volume_molar": 18.481897819717023,
"formula_full": "K12 Ag4 As8 C1 Se20 O1",
"formula_reduced": "K12Ag4As8CSe20O",
"formula_anonymous": "ABC4D8E12F20",
"energy": -180.58883125,
"energy_per_atom": -3.9258441576086955,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -170.46183125,
"band_gap": 0.6591000000000002,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001357,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:20.039000Z",
"spacegroup": 1
},
{
"id": "mp-1174783",
"created_at": "2022-09-04T14:42:46.140367Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n10.036256 2.590846 0.000000\n-10.036256 2.590846 0.000000\n0.000000 1.936864 4.808566\nLi Mn Co O\n8 2 4 14\ndirect\n0.930964 0.069036 0.500000 Li\n0.356835 0.643165 0.500000 Li\n0.780931 0.219069 0.500000 Li\n0.212606 0.787394 0.500000 Li\n0.641182 0.358818 0.500000 Li\n0.073585 0.926415 0.500000 Li\n0.503779 0.496221 0.500000 Li\n0.573272 0.426728 0.000000 Li\n0.000094 0.999906 0.000000 Mn\n0.856381 0.143619 0.000000 Mn\n0.429756 0.570244 0.000000 Co\n0.284431 0.715569 0.000000 Co\n0.712699 0.287301 0.000000 Co\n0.143040 0.856960 0.000000 Co\n0.700737 0.846976 0.236511 O\n0.109973 0.396304 0.204420 O\n0.561072 0.984899 0.231049 O\n0.991240 0.556494 0.231398 O\n0.409142 0.111813 0.225313 O\n0.849763 0.714885 0.238575 O\n0.242130 0.252242 0.208593 O\n0.153024 0.299263 0.763489 O\n0.603696 0.890027 0.795580 O\n0.015101 0.438928 0.768951 O\n0.443506 0.008760 0.768602 O\n0.888187 0.590858 0.774687 O\n0.285115 0.150237 0.761425 O\n0.747758 0.757870 0.791407 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.151064378890419,
"density_atomic": 0.11196934160747642,
"volume": 250.06845264981342,
"volume_molar": 5.3783836481877545,
"formula_full": "Li8 Mn2 Co4 O14",
"formula_reduced": "Li4MnCo2O7",
"formula_anonymous": "AB2C4D7",
"energy": -180.79855552,
"energy_per_atom": -6.457091268571429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -161.29255552,
"band_gap": 1.1574,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0001357,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:49.385000Z",
"spacegroup": 5
},
{
"id": "mp-13686",
"created_at": "2022-09-04T14:44:25.581725Z",
"structure_string": "Nb10 Si6\n1.0\n-3.307517 3.307517 5.977734\n3.307517 -3.307517 5.977734\n3.307517 3.307517 -5.977734\nNb Si\n10 6\ndirect\n0.017147 0.184660 0.500000 Nb\n0.517147 0.017147 0.832487 Nb\n0.184660 0.684660 0.167513 Nb\n0.482853 0.982853 0.167513 Nb\n0.684660 0.517147 0.500000 Nb\n0.982853 0.815340 0.500000 Nb\n0.315340 0.482853 0.500000 Nb\n0.815340 0.315340 0.832487 Nb\n0.500000 0.500000 0.000000 Nb\n0.000000 0.000000 0.000000 Nb\n0.129100 0.629100 0.758200 Si\n0.629100 0.870900 0.500000 Si\n0.370900 0.129100 0.500000 Si\n0.870900 0.370900 0.241800 Si\n0.750000 0.750000 0.000000 Si\n0.250000 0.250000 0.000000 Si\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Nb",
"Si"
],
"chemical_system": "Nb-Si",
"density": 6.967600937206338,
"density_atomic": 0.061167289422101374,
"volume": 261.5777182733681,
"volume_molar": 9.845361494511542,
"formula_full": "Nb10 Si6",
"formula_reduced": "Nb5Si3",
"formula_anonymous": "A3B5",
"energy": -144.00645307000002,
"energy_per_atom": -9.000403316875001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -144.43245307,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001357,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:42.817000Z",
"spacegroup": 140
},
{
"id": "mp-1028338",
"created_at": "2022-09-04T14:47:19.841034Z",
"structure_string": "Mg14 Ga1 Ni1\n1.0\n6.212352 0.000000 -0.000000\n-3.106176 5.380054 0.000000\n-0.000000 0.000000 10.045827\nMg Ga Ni\n14 1 1\ndirect\n0.163652 0.831825 0.125000 Mg\n0.167415 0.833707 0.625000 Mg\n0.668175 0.336348 0.125000 Mg\n0.666293 0.332585 0.625000 Mg\n0.668175 0.831825 0.125000 Mg\n0.666293 0.833707 0.625000 Mg\n0.327923 0.172077 0.368422 Mg\n0.327923 0.172077 0.881578 Mg\n0.327923 0.655846 0.368422 Mg\n0.327923 0.655846 0.881578 Mg\n0.844154 0.172077 0.368422 Mg\n0.844154 0.172077 0.881578 Mg\n0.833333 0.666667 0.375268 Mg\n0.833333 0.666667 0.874732 Mg\n0.166667 0.333333 0.625000 Ga\n0.166667 0.333333 0.125000 Ni\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mg",
"Ga",
"Ni"
],
"chemical_system": "Ga-Mg-Ni",
"density": 2.3179446649819404,
"density_atomic": 0.04765314820736839,
"volume": 335.7595584319861,
"volume_molar": 12.637445764955407,
"formula_full": "Mg14 Ga1 Ni1",
"formula_reduced": "Mg14GaNi",
"formula_anonymous": "ABC14",
"energy": -31.21293953,
"energy_per_atom": -1.950808720625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -31.21293953,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001357,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:01.013000Z",
"spacegroup": 187
},
{
"id": "mp-1245502",
"created_at": "2022-09-04T14:45:28.664428Z",
"structure_string": "Li2 Ti1 N2\n1.0\n3.088294 0.000003 -0.000001\n-1.544145 2.674539 0.000000\n0.000002 0.000001 5.441776\nLi Ti N\n2 1 2\ndirect\n0.666667 0.333334 0.368635 Li\n0.333333 0.666666 0.631365 Li\n0.000000 0.000000 0.000000 Ti\n0.666667 0.333334 0.788988 N\n0.333333 0.666666 0.211012 N\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Li",
"Ti",
"N"
],
"chemical_system": "Li-N-Ti",
"density": 3.316156942458772,
"density_atomic": 0.11124014006220465,
"volume": 44.947803888093254,
"volume_molar": 5.413640037339458,
"formula_full": "Li2 Ti1 N2",
"formula_reduced": "Li2TiN2",
"formula_anonymous": "AB2C2",
"energy": -34.3117101,
"energy_per_atom": -6.86234202,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -33.5897101,
"band_gap": 0.8613999999999997,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001357,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:58.746000Z",
"spacegroup": 164
},
{
"id": "mp-10630",
"created_at": "2022-09-04T14:40:20.720922Z",
"structure_string": "Sb1\n1.0\n0.000000 2.395458 2.395458\n2.395458 0.000000 2.395458\n2.395458 2.395458 0.000000\nSb\n1\ndirect\n0.000000 0.000000 0.000000 Sb\n",
"nsites": 1,
"nelements": 1,
"elements": [
"Sb"
],
"chemical_system": "Sb",
"density": 7.3545830945847275,
"density_atomic": 0.03637511057983855,
"volume": 27.491325361200825,
"volume_molar": 16.55566310041092,
"formula_full": "Sb1",
"formula_reduced": "Sb",
"formula_anonymous": "A",
"energy": -3.8006478,
"energy_per_atom": -3.8006478,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -3.8006478,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001357,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:50.829000Z",
"spacegroup": 225
},
{
"id": "mp-11844",
"created_at": "2022-09-04T14:41:20.168557Z",
"structure_string": "Ho12 Ga2 Co4\n1.0\n-4.605573 4.742831 4.900707\n4.605573 -4.742831 4.900707\n4.605573 4.742831 -4.900707\nHo Ga Co\n12 2 4\ndirect\n0.958393 0.261282 0.697111 Ho\n0.041607 0.738718 0.302889 Ho\n0.673553 0.861586 0.188033 Ho\n0.326447 0.514481 0.188033 Ho\n0.326447 0.138414 0.811967 Ho\n0.673553 0.485519 0.811967 Ho\n0.564171 0.261282 0.302889 Ho\n0.435829 0.738718 0.697111 Ho\n0.180740 0.780585 0.961325 Ho\n0.819260 0.780585 0.599846 Ho\n0.180740 0.219415 0.400154 Ho\n0.819260 0.219415 0.038675 Ho\n0.000000 0.500000 0.500000 Ga\n0.500000 0.000000 0.500000 Ga\n0.115174 0.115174 0.000000 Co\n0.884826 0.884826 0.000000 Co\n0.663676 0.500000 0.163676 Co\n0.336324 0.500000 0.836324 Co\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Ho",
"Ga",
"Co"
],
"chemical_system": "Co-Ga-Ho",
"density": 9.130166814961944,
"density_atomic": 0.04203707170444414,
"volume": 428.1934794734299,
"volume_molar": 14.325785588350922,
"formula_full": "Ho12 Ga2 Co4",
"formula_reduced": "Ho6GaCo2",
"formula_anonymous": "AB2C6",
"energy": -94.90292669,
"energy_per_atom": -5.272384816111111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -94.90292669,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001357,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:18.611000Z",
"spacegroup": 71
},
{
"id": "mp-30744",
"created_at": "2022-09-04T14:40:39.326498Z",
"structure_string": "Ir2 W2\n1.0\n2.782327 0.000000 0.000000\n0.000000 4.495582 0.000000\n0.000000 0.000000 4.866416\nIr W\n2 2\ndirect\n0.500000 0.250000 0.324421 Ir\n0.500000 0.750000 0.675579 Ir\n0.000000 0.250000 0.827668 W\n0.000000 0.750000 0.172332 W\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Ir",
"W"
],
"chemical_system": "Ir-W",
"density": 20.517736357028184,
"density_atomic": 0.0657138127790698,
"volume": 60.870003289080515,
"volume_molar": 9.164193196712645,
"formula_full": "Ir2 W2",
"formula_reduced": "IrW",
"formula_anonymous": "AB",
"energy": -44.82599066,
"energy_per_atom": -11.206497665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -44.82599066,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001356,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:03.280000Z",
"spacegroup": 51
},
{
"id": "mp-1235291",
"created_at": "2022-09-04T14:48:12.986323Z",
"structure_string": "Li1 Au4 Se4 Cl4 O12\n1.0\n4.734723 -0.189416 0.155844\n0.012385 10.003321 1.502878\n0.171336 -0.165094 10.918705\nLi Au Se Cl O\n1 4 4 4 12\ndirect\n0.430696 0.473942 0.007948 Li\n0.007217 0.591551 0.176311 Au\n0.000038 0.999252 0.997642 Au\n0.976678 0.408075 0.822803 Au\n0.996809 0.001885 0.497226 Au\n0.724319 0.868703 0.266998 Se\n0.140738 0.720253 0.884224 Se\n0.853802 0.273854 0.115496 Se\n0.266797 0.133600 0.728821 Se\n0.331565 0.489396 0.676446 Cl\n0.656400 0.511357 0.324092 Cl\n0.268169 0.196922 0.441694 Cl\n0.722676 0.807741 0.551964 Cl\n0.661280 0.957555 0.123578 O\n0.694513 0.337008 0.978202 O\n0.020167 0.779097 0.230429 O\n0.110527 0.176519 0.061352 O\n0.102488 0.404209 0.127238 O\n0.887811 0.821894 0.935803 O\n0.295224 0.655293 0.022866 O\n0.968458 0.220550 0.767667 O\n0.921000 0.001058 0.316667 O\n0.885084 0.593921 0.871819 O\n0.336358 0.044078 0.871113 O\n0.074519 0.001036 0.677793 O\n",
"nsites": 25,
"nelements": 5,
"elements": [
"Li",
"Au",
"Se",
"Cl",
"O"
],
"chemical_system": "Au-Cl-Li-O-Se",
"density": 4.630207195049667,
"density_atomic": 0.048260097980207924,
"volume": 518.0263001176006,
"volume_molar": 12.478509186760782,
"formula_full": "Li1 Au4 Se4 Cl4 O12",
"formula_reduced": "LiAu4Se4(ClO3)4",
"formula_anonymous": "AB4C4D4E12",
"energy": -120.33806939,
"energy_per_atom": -4.8135227756,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -109.63806939,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001356,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:33.091000Z",
"spacegroup": 1
}
]
}