HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formation_energy_per_atom&page=12129",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formation_energy_per_atom&page=12127",
"results": [
{
"id": "mp-27192",
"created_at": "2022-09-04T14:48:10.939796Z",
"structure_string": "Cs4 Be8 F20\n1.0\n8.060841 0.000000 0.000000\n0.000000 8.060841 0.000000\n0.000000 0.000000 8.060841\nCs Be F\n4 8 20\ndirect\n0.875000 0.125000 0.625000 Cs\n0.125000 0.625000 0.875000 Cs\n0.625000 0.875000 0.125000 Cs\n0.375000 0.375000 0.375000 Cs\n0.099726 0.099726 0.099726 Be\n0.650274 0.650274 0.650274 Be\n0.900274 0.599726 0.400274 Be\n0.599726 0.400274 0.900274 Be\n0.400274 0.900274 0.599726 Be\n0.349726 0.150274 0.849726 Be\n0.849726 0.349726 0.150274 Be\n0.150274 0.849726 0.349726 Be\n0.625000 0.466696 0.716696 F\n0.783304 0.375000 0.966696 F\n0.716696 0.625000 0.466696 F\n0.533304 0.216696 0.875000 F\n0.992561 0.992561 0.992561 F\n0.242561 0.257439 0.742561 F\n0.742561 0.242561 0.257439 F\n0.257439 0.742561 0.242561 F\n0.507439 0.007439 0.492561 F\n0.492561 0.507439 0.007439 F\n0.007439 0.492561 0.507439 F\n0.757439 0.757439 0.757439 F\n0.125000 0.033304 0.283304 F\n0.375000 0.966696 0.783304 F\n0.875000 0.533304 0.216696 F\n0.033304 0.283304 0.125000 F\n0.966696 0.783304 0.375000 F\n0.216696 0.875000 0.533304 F\n0.283304 0.125000 0.033304 F\n0.466696 0.716696 0.625000 F\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Cs",
"Be",
"F"
],
"chemical_system": "Be-Cs-F",
"density": 3.1186390293082678,
"density_atomic": 0.06109545647253103,
"volume": 523.7705362654494,
"volume_molar": 9.856937172910067,
"formula_full": "Cs4 Be8 F20",
"formula_reduced": "CsBe2F5",
"formula_anonymous": "AB2C5",
"energy": -182.87627596,
"energy_per_atom": -5.71488362375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -173.63627596,
"band_gap": 7.374,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0033187,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:39.278000Z",
"spacegroup": 213
},
{
"id": "mp-558853",
"created_at": "2022-09-04T14:48:10.945285Z",
"structure_string": "As4 C12 N12 F32\n1.0\n5.168400 6.631607 0.000000\n-5.168400 6.631607 0.000000\n0.000000 5.939297 12.553719\nAs C N F\n4 12 12 32\ndirect\n0.189962 0.735317 0.443301 As\n0.264683 0.810038 0.056699 As\n0.735317 0.189962 0.943301 As\n0.810038 0.264683 0.556699 As\n0.205760 0.198355 0.528347 C\n0.149887 0.277444 0.369086 C\n0.414998 0.210187 0.379667 C\n0.794240 0.801645 0.471653 C\n0.585002 0.789813 0.620333 C\n0.210187 0.414998 0.879667 C\n0.801645 0.794240 0.971653 C\n0.722556 0.850113 0.130914 C\n0.850113 0.722556 0.630914 C\n0.277444 0.149887 0.869086 C\n0.789813 0.585002 0.120333 C\n0.198355 0.205760 0.028347 C\n0.753214 0.916404 0.024027 N\n0.687443 0.740638 0.682976 N\n0.312557 0.259362 0.317024 N\n0.259362 0.312557 0.817024 N\n0.916404 0.753214 0.524027 N\n0.628497 0.821990 0.515344 N\n0.178010 0.371503 0.984656 N\n0.246786 0.083596 0.975973 N\n0.371503 0.178010 0.484656 N\n0.740638 0.687443 0.182976 N\n0.821990 0.628497 0.015344 N\n0.083596 0.246786 0.475973 N\n0.136757 0.932818 0.355394 F\n0.460084 0.788938 0.958686 F\n0.189120 0.580601 0.831524 F\n0.810880 0.419399 0.168476 F\n0.152597 0.167013 0.632240 F\n0.625638 0.149835 0.868086 F\n0.580601 0.189120 0.331524 F\n0.149835 0.625638 0.368086 F\n0.154548 0.800577 0.971819 F\n0.067182 0.863243 0.144606 F\n0.832987 0.847403 0.867760 F\n0.863243 0.067182 0.644606 F\n0.847403 0.832987 0.367760 F\n0.374362 0.850165 0.131914 F\n0.850165 0.374362 0.631914 F\n0.845452 0.199423 0.028181 F\n0.932818 0.136757 0.855394 F\n0.167013 0.152597 0.132240 F\n0.800577 0.154548 0.471819 F\n0.199423 0.845452 0.528181 F\n0.419399 0.810880 0.668476 F\n0.721927 0.407586 0.878876 F\n0.211062 0.539916 0.541314 F\n0.040115 0.328733 0.312609 F\n0.407586 0.721927 0.378876 F\n0.671267 0.959885 0.187391 F\n0.592414 0.278073 0.621124 F\n0.788938 0.460084 0.458686 F\n0.328733 0.040115 0.812609 F\n0.959885 0.671267 0.687391 F\n0.539916 0.211062 0.041314 F\n0.278073 0.592414 0.121124 F\n",
"nsites": 60,
"nelements": 4,
"elements": [
"As",
"C",
"N",
"F"
],
"chemical_system": "As-C-F-N",
"density": 2.3538356180866664,
"density_atomic": 0.06972266076474394,
"volume": 860.5523561765687,
"volume_molar": 8.637279033741587,
"formula_full": "As4 C12 N12 F32",
"formula_reduced": "AsC3N3F8",
"formula_anonymous": "AB3C3D8",
"energy": -381.17121134,
"energy_per_atom": -6.352853522333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -362.05521134,
"band_gap": 3.9572,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000195,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:26.485000Z",
"spacegroup": 15
},
{
"id": "mp-763504",
"created_at": "2022-09-04T14:48:10.947086Z",
"structure_string": "Li3 Mn8 O4 F12\n1.0\n0.003306 -3.253543 5.276680\n2.054312 -2.806733 -5.368923\n8.543518 5.873602 -0.016149\nLi Mn O F\n3 8 4 12\ndirect\n0.999853 0.999877 0.999955 Li\n0.612777 0.804248 0.421340 Li\n0.387102 0.195539 0.578736 Li\n0.986697 0.248823 0.724211 Mn\n0.499953 0.500027 0.999808 Mn\n0.999871 0.500045 0.999724 Mn\n0.014799 0.753439 0.276733 Mn\n0.503442 0.258434 0.247969 Mn\n0.002700 0.258480 0.247890 Mn\n0.496024 0.741207 0.751736 Mn\n0.997051 0.741305 0.751849 Mn\n0.235152 0.359206 0.112566 O\n0.764585 0.640601 0.887301 O\n0.773095 0.415451 0.131716 O\n0.228510 0.586156 0.869173 O\n0.736848 0.115266 0.357589 F\n0.263037 0.884666 0.642322 F\n0.250340 0.124996 0.376173 F\n0.749491 0.875017 0.623807 F\n0.233218 0.891726 0.134384 F\n0.790762 0.890227 0.133561 F\n0.766122 0.107931 0.865557 F\n0.208971 0.108521 0.866370 F\n0.731197 0.610278 0.370587 F\n0.250521 0.611139 0.370369 F\n0.268748 0.388719 0.629183 F\n0.749135 0.388674 0.629392 F\n",
"nsites": 27,
"nelements": 4,
"elements": [
"Li",
"Mn",
"O",
"F"
],
"chemical_system": "F-Li-Mn-O",
"density": 3.680321892744276,
"density_atomic": 0.07954375022036533,
"volume": 339.4358441134609,
"volume_molar": 7.570853452743256,
"formula_full": "Li3 Mn8 O4 F12",
"formula_reduced": "Li3Mn8(OF3)4",
"formula_anonymous": "A3B4C8D12",
"energy": -193.96005305,
"energy_per_atom": -7.1837056685185186,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -172.32405305,
"band_gap": 2.5293,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 28.9998674,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:23.564000Z",
"spacegroup": 12
},
{
"id": "mp-698033",
"created_at": "2022-09-04T14:48:10.933411Z",
"structure_string": "K2 Al4 P4 H16 O24 F2\n1.0\n5.628874 0.000000 0.000000\n0.000000 9.436864 0.000000\n0.000000 0.000000 9.794082\nK Al P H O F\n2 4 4 16 24 2\ndirect\n0.920697 0.500000 0.500000 K\n0.920697 0.000000 0.000000 K\n0.963285 0.360188 0.111391 Al\n0.963285 0.639812 0.888609 Al\n0.963285 0.139812 0.611391 Al\n0.963285 0.860188 0.388609 Al\n0.713691 0.352095 0.825448 P\n0.713691 0.647905 0.174552 P\n0.713691 0.147905 0.325448 P\n0.713691 0.852095 0.674552 P\n0.295089 0.513522 0.226307 H\n0.295089 0.486478 0.773693 H\n0.295089 0.986478 0.726307 H\n0.295089 0.013522 0.273693 H\n0.319499 0.349808 0.273726 H\n0.319499 0.650192 0.726274 H\n0.319499 0.150192 0.773726 H\n0.319499 0.849808 0.226274 H\n0.322630 0.272691 0.962859 H\n0.322630 0.727309 0.037141 H\n0.322630 0.227309 0.462859 H\n0.322630 0.772691 0.537141 H\n0.350522 0.215873 0.118480 H\n0.350522 0.784127 0.881520 H\n0.350522 0.284127 0.618480 H\n0.350522 0.715873 0.381520 H\n0.882564 0.289888 0.716908 O\n0.882564 0.710112 0.283092 O\n0.882564 0.210112 0.216908 O\n0.882564 0.789888 0.783092 O\n0.779303 0.292387 0.967964 O\n0.779303 0.707613 0.032036 O\n0.779303 0.207613 0.467964 O\n0.779303 0.792387 0.532036 O\n0.741016 0.515220 0.820073 O\n0.741016 0.484780 0.179927 O\n0.741016 0.984780 0.320073 O\n0.741016 0.015220 0.679927 O\n0.203026 0.426466 0.250484 O\n0.203026 0.573534 0.749516 O\n0.203026 0.073534 0.750484 O\n0.203026 0.926466 0.249516 O\n0.234993 0.236126 0.044233 O\n0.234993 0.763874 0.955767 O\n0.234993 0.263874 0.544233 O\n0.234993 0.736126 0.455767 O\n0.449893 0.314756 0.794825 O\n0.449893 0.685244 0.205175 O\n0.449893 0.185244 0.294825 O\n0.449893 0.814756 0.705175 O\n0.096280 0.500000 0.000000 F\n0.096280 0.000000 0.500000 F\n",
"nsites": 52,
"nelements": 6,
"elements": [
"K",
"Al",
"P",
"H",
"O",
"F"
],
"chemical_system": "Al-F-H-K-O-P",
"density": 2.3878751247567127,
"density_atomic": 0.09995174585932837,
"volume": 520.2510426699756,
"volume_molar": 6.025048095183384,
"formula_full": "K2 Al4 P4 H16 O24 F2",
"formula_reduced": "KAl2P2H8O12F",
"formula_anonymous": "ABC2D2E8F12",
"energy": -333.39948255,
"energy_per_atom": -6.4115285105769235,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -315.98748255,
"band_gap": 4.9791,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0040056,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:30.429000Z",
"spacegroup": 32
},
{
"id": "mp-24992",
"created_at": "2022-09-04T14:48:10.958682Z",
"structure_string": "Fe2 H2 O4\n1.0\n1.316539 -7.570555 0.000000\n1.316539 7.570555 0.000000\n0.000000 0.000000 4.048552\nFe H O\n2 2 4\ndirect\n0.312021 0.687979 0.750000 Fe\n0.687979 0.312021 0.250000 Fe\n0.443325 0.556675 0.750000 H\n0.556675 0.443325 0.250000 H\n0.286316 0.713684 0.250000 O\n0.713684 0.286316 0.750000 O\n0.082760 0.917240 0.250000 O\n0.917240 0.082760 0.750000 O\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Fe",
"H",
"O"
],
"chemical_system": "Fe-H-O",
"density": 3.656401387318352,
"density_atomic": 0.09912856557271615,
"volume": 80.7032761321616,
"volume_molar": 6.075081108262819,
"formula_full": "Fe2 H2 O4",
"formula_reduced": "FeHO2",
"formula_anonymous": "ABC2",
"energy": -51.45287087,
"energy_per_atom": -6.43160885875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -44.19287087,
"band_gap": 0.8356999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0020698,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:27.033000Z",
"spacegroup": 63
},
{
"id": "mp-861184",
"created_at": "2022-09-04T14:48:10.962489Z",
"structure_string": "Li2 W1 S4\n1.0\n6.069813 0.000000 0.000000\n0.000000 6.069813 0.000000\n0.000000 0.000000 5.450090\nLi W S\n2 1 4\ndirect\n0.500000 0.000000 0.000000 Li\n0.000000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 W\n0.213120 0.213120 0.229845 S\n0.786880 0.213120 0.770155 S\n0.213120 0.786880 0.770155 S\n0.786880 0.786880 0.229845 S\n",
"nsites": 7,
"nelements": 3,
"elements": [
"Li",
"W",
"S"
],
"chemical_system": "Li-S-W",
"density": 2.695804664729433,
"density_atomic": 0.034861313234021786,
"volume": 200.79564854626798,
"volume_molar": 17.274566564873073,
"formula_full": "Li2 W1 S4",
"formula_reduced": "Li2WS4",
"formula_anonymous": "AB2C4",
"energy": -41.27169443,
"energy_per_atom": -5.895956347142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -39.25969443,
"band_gap": 1.9131,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000413,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:32.516000Z",
"spacegroup": 111
},
{
"id": "mp-1201293",
"created_at": "2022-09-04T14:48:10.966140Z",
"structure_string": "Sm5 Mg41\n1.0\n-7.334212 7.334212 5.176028\n7.334212 -7.334212 5.176028\n7.334212 7.334212 -5.176028\nSm Mg\n5 41\ndirect\n0.000000 0.000000 0.000000 Sm\n0.763898 0.428699 0.192598 Sm\n0.236102 0.571301 0.807402 Sm\n0.428699 0.236102 0.664801 Sm\n0.571301 0.763898 0.335199 Sm\n0.500000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.000000 0.500000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.009560 0.402530 0.412090 Mg\n0.990440 0.597470 0.587910 Mg\n0.402530 0.990440 0.392970 Mg\n0.597470 0.009560 0.607030 Mg\n0.877900 0.221915 0.099815 Mg\n0.122100 0.778085 0.900185 Mg\n0.221915 0.122100 0.344015 Mg\n0.778085 0.877900 0.655985 Mg\n0.658727 0.217337 0.876064 Mg\n0.341273 0.782663 0.123936 Mg\n0.217337 0.341273 0.558610 Mg\n0.782663 0.658727 0.441390 Mg\n0.625794 0.913670 0.834291 Mg\n0.079379 0.791503 0.165709 Mg\n0.913670 0.079379 0.287876 Mg\n0.791503 0.625794 0.712124 Mg\n0.374206 0.086330 0.165709 Mg\n0.920621 0.208497 0.834291 Mg\n0.086330 0.920621 0.712124 Mg\n0.208497 0.374206 0.287876 Mg\n0.387245 0.174182 0.940743 Mg\n0.233439 0.446503 0.059257 Mg\n0.174182 0.233439 0.786937 Mg\n0.446503 0.387245 0.213063 Mg\n0.612755 0.825818 0.059257 Mg\n0.766561 0.553497 0.940743 Mg\n0.825818 0.766561 0.213063 Mg\n0.553497 0.612755 0.786937 Mg\n0.664505 0.108009 0.289745 Mg\n0.818264 0.374760 0.710255 Mg\n0.108009 0.818264 0.443504 Mg\n0.374760 0.664505 0.556496 Mg\n0.335495 0.891991 0.710255 Mg\n0.181736 0.625240 0.289745 Mg\n0.891991 0.181736 0.556496 Mg\n0.625240 0.335495 0.443504 Mg\n",
"nsites": 46,
"nelements": 2,
"elements": [
"Sm",
"Mg"
],
"chemical_system": "Mg-Sm",
"density": 2.6067703346205437,
"density_atomic": 0.041304208528666474,
"volume": 1113.6879663987386,
"volume_molar": 14.579968905155116,
"formula_full": "Sm5 Mg41",
"formula_reduced": "Sm5Mg41",
"formula_anonymous": "A5B41",
"energy": -91.296819,
"energy_per_atom": -1.984713456521739,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -91.296819,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.013936,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:24.925000Z",
"spacegroup": 87
},
{
"id": "mp-1225887",
"created_at": "2022-09-04T14:48:10.983275Z",
"structure_string": "Cs1 Li1 Zn1 S2\n1.0\n-2.042679 2.042679 7.142718\n2.042679 -2.042679 7.142718\n2.042679 2.042679 -7.142718\nCs Li Zn S\n1 1 1 2\ndirect\n0.000000 0.000000 0.000000 Cs\n0.250000 0.750000 0.500000 Li\n0.750000 0.250000 0.500000 Zn\n0.658205 0.658205 0.000000 S\n0.341795 0.341795 0.000000 S\n",
"nsites": 5,
"nelements": 4,
"elements": [
"Cs",
"Li",
"Zn",
"S"
],
"chemical_system": "Cs-Li-S-Zn",
"density": 3.752316748058588,
"density_atomic": 0.04194172231897596,
"volume": 119.21303474315881,
"volume_molar": 14.358353513001456,
"formula_full": "Cs1 Li1 Zn1 S2",
"formula_reduced": "CsLiZnS2",
"formula_anonymous": "ABCD2",
"energy": -18.9891586,
"energy_per_atom": -3.79783172,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -17.9831586,
"band_gap": 2.5019,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.000132,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:37.388000Z",
"spacegroup": 119
},
{
"id": "mp-1036209",
"created_at": "2022-09-04T14:48:10.994894Z",
"structure_string": "Mg14 Ti1 Mn1 O16\n1.0\n8.608746 0.000000 0.000000\n0.000000 8.608746 0.000000\n0.000000 0.000000 4.274209\nMg Ti Mn O\n14 1 1 16\ndirect\n0.500000 0.000000 0.000000 Mg\n0.000000 0.500000 0.000000 Mg\n0.251772 0.000000 0.500000 Mg\n0.748228 0.000000 0.500000 Mg\n0.246887 0.500000 0.500000 Mg\n0.753113 0.500000 0.500000 Mg\n0.000000 0.251772 0.500000 Mg\n0.500000 0.246887 0.500000 Mg\n0.000000 0.748228 0.500000 Mg\n0.500000 0.753113 0.500000 Mg\n0.250394 0.250394 0.000000 Mg\n0.749606 0.250394 0.000000 Mg\n0.250394 0.749606 0.000000 Mg\n0.749606 0.749606 0.000000 Mg\n0.500000 0.500000 0.000000 Ti\n0.000000 0.000000 0.000000 Mn\n0.000000 0.256711 0.000000 O\n0.500000 0.244276 0.000000 O\n0.000000 0.743289 0.000000 O\n0.500000 0.755724 0.000000 O\n0.250115 0.250115 0.500000 O\n0.749885 0.250115 0.500000 O\n0.250115 0.749885 0.500000 O\n0.749885 0.749885 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.256711 0.000000 0.000000 O\n0.743289 0.000000 0.000000 O\n0.244276 0.500000 0.000000 O\n0.755724 0.500000 0.000000 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Mg",
"Ti",
"Mn",
"O"
],
"chemical_system": "Mg-Mn-O-Ti",
"density": 3.664640610110195,
"density_atomic": 0.10102164484595834,
"volume": 316.7637989739211,
"volume_molar": 5.96123807841655,
"formula_full": "Mg14 Ti1 Mn1 O16",
"formula_reduced": "Mg14TiMnO16",
"formula_anonymous": "ABC14D16",
"energy": -212.03790149,
"energy_per_atom": -6.6261844215625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -199.37790149,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.9874649,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:36.683000Z",
"spacegroup": 123
},
{
"id": "mp-18678",
"created_at": "2022-09-04T14:48:11.041875Z",
"structure_string": "Nd4 Ge10 Rh6\n1.0\n-3.043740 5.091662 6.062801\n3.043740 -5.091662 6.062801\n3.043740 5.091662 -6.062801\nNd Ge Rh\n4 10 6\ndirect\n0.597535 0.866465 0.731070 Nd\n0.135395 0.366465 0.768930 Nd\n0.402465 0.133535 0.268930 Nd\n0.864605 0.633535 0.231070 Nd\n0.500000 0.250000 0.750000 Ge\n0.500000 0.750000 0.250000 Ge\n0.258948 0.598867 0.660081 Ge\n0.938785 0.098867 0.839919 Ge\n0.741052 0.401133 0.339919 Ge\n0.061215 0.901133 0.160081 Ge\n0.222410 0.972410 0.750000 Ge\n0.222410 0.472410 0.250000 Ge\n0.777590 0.527590 0.750000 Ge\n0.777590 0.027590 0.250000 Ge\n0.000000 0.250000 0.250000 Rh\n0.746736 0.140279 0.606457 Rh\n0.466178 0.359721 0.106457 Rh\n0.253264 0.859721 0.393543 Rh\n0.000000 0.750000 0.750000 Rh\n0.533822 0.640279 0.893543 Rh\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Nd",
"Ge",
"Rh"
],
"chemical_system": "Ge-Nd-Rh",
"density": 8.48654752924232,
"density_atomic": 0.05321444939396535,
"volume": 375.83777015022633,
"volume_molar": 11.316739773845947,
"formula_full": "Nd4 Ge10 Rh6",
"formula_reduced": "Nd2Ge5Rh3",
"formula_anonymous": "A2B3C5",
"energy": -125.83412621,
"energy_per_atom": -6.2917063104999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -125.83412621,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000565,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:34.157000Z",
"spacegroup": 72
},
{
"id": "mp-504594",
"created_at": "2022-09-04T14:48:11.073520Z",
"structure_string": "Zr2 Br2\n1.0\n9.734752 -1.767386 0.000000\n9.734752 1.767386 0.000000\n9.413875 0.000000 3.044339\nZr Br\n2 2\ndirect\n0.207372 0.207372 0.207372 Zr\n0.792628 0.792628 0.792628 Zr\n0.393836 0.393836 0.393836 Br\n0.606164 0.606164 0.606164 Br\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Zr",
"Br"
],
"chemical_system": "Br-Zr",
"density": 5.425263775225613,
"density_atomic": 0.03818393497946366,
"volume": 104.75609709034197,
"volume_molar": 15.771399053656644,
"formula_full": "Zr2 Br2",
"formula_reduced": "ZrBr",
"formula_anonymous": "AB",
"energy": -25.45315806,
"energy_per_atom": -6.363289515,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -24.38515806,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006635,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:25.473000Z",
"spacegroup": 166
},
{
"id": "mp-1043461",
"created_at": "2022-09-04T14:48:10.952624Z",
"structure_string": "Ni4 Sb4 P8 O36\n1.0\n6.398521 0.000000 0.000000\n0.000000 7.881027 0.000000\n0.000000 0.000000 14.069832\nNi Sb P O\n4 4 8 36\ndirect\n0.000000 0.000000 0.000000 Ni\n0.000000 0.500000 0.500000 Ni\n0.500000 0.500000 0.500000 Ni\n0.500000 0.000000 0.000000 Ni\n0.750000 0.652136 0.876697 Sb\n0.250000 0.347864 0.123303 Sb\n0.250000 0.152136 0.623303 Sb\n0.750000 0.847864 0.376697 Sb\n0.250000 0.655032 0.940421 P\n0.750000 0.344968 0.059579 P\n0.750000 0.155032 0.559579 P\n0.250000 0.844968 0.440421 P\n0.750000 0.606984 0.685567 P\n0.250000 0.393016 0.314433 P\n0.250000 0.106984 0.814433 P\n0.750000 0.893016 0.185567 P\n0.449761 0.406195 0.374025 O\n0.949761 0.593805 0.625975 O\n0.550239 0.906195 0.125975 O\n0.050239 0.093805 0.874025 O\n0.550239 0.593805 0.625975 O\n0.050239 0.406195 0.374025 O\n0.449761 0.093805 0.874025 O\n0.949761 0.906195 0.125975 O\n0.250000 0.665060 0.482119 O\n0.750000 0.334940 0.517881 O\n0.750000 0.165060 0.017881 O\n0.250000 0.834940 0.982119 O\n0.750000 0.854730 0.953551 O\n0.250000 0.145270 0.046449 O\n0.250000 0.354730 0.546449 O\n0.750000 0.645270 0.453551 O\n0.750000 0.775168 0.747630 O\n0.250000 0.224832 0.252370 O\n0.250000 0.275168 0.752370 O\n0.750000 0.724832 0.247630 O\n0.060093 0.869270 0.373336 O\n0.560093 0.130730 0.626664 O\n0.939907 0.369270 0.126664 O\n0.439907 0.630730 0.873336 O\n0.939907 0.130730 0.626664 O\n0.439907 0.869270 0.373336 O\n0.060093 0.630730 0.873336 O\n0.560093 0.369270 0.126664 O\n0.750000 0.025840 0.272105 O\n0.250000 0.974160 0.727895 O\n0.250000 0.525840 0.227895 O\n0.750000 0.474160 0.772105 O\n0.750000 0.019823 0.481148 O\n0.250000 0.980177 0.518852 O\n0.250000 0.519823 0.018852 O\n0.750000 0.480177 0.981148 O\n",
"nsites": 52,
"nelements": 4,
"elements": [
"Ni",
"Sb",
"P",
"O"
],
"chemical_system": "Ni-O-P-Sb",
"density": 3.617344315526351,
"density_atomic": 0.07329123110887222,
"volume": 709.4982471061968,
"volume_molar": 8.216727525089961,
"formula_full": "Ni4 Sb4 P8 O36",
"formula_reduced": "NiSbP2O9",
"formula_anonymous": "ABC2D9",
"energy": -368.96442542,
"energy_per_atom": -7.095469719615385,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -334.06842542,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0000019,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:34.959000Z",
"spacegroup": 62
}
]
}