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=created_at&page=27",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=created_at&page=25",
"results": [
{
"id": "mp-1207610",
"created_at": "2022-09-04T14:39:05.981496Z",
"structure_string": "Yb4 Be4 Si2 O14\n1.0\n7.291737 0.000000 0.000000\n0.000000 7.291737 0.000000\n0.000000 0.000000 4.938551\nYb Be Si O\n4 4 2 14\ndirect\n0.165177 0.334823 0.507878 Yb\n0.834823 0.665177 0.507878 Yb\n0.665177 0.165177 0.492122 Yb\n0.334823 0.834823 0.492122 Yb\n0.636662 0.863338 0.946571 Be\n0.363338 0.136662 0.946571 Be\n0.136662 0.636662 0.053429 Be\n0.863338 0.363338 0.053429 Be\n0.000000 0.000000 0.000000 Si\n0.500000 0.500000 0.000000 Si\n0.000000 0.500000 0.193668 O\n0.500000 0.000000 0.806332 O\n0.624046 0.875954 0.272183 O\n0.375954 0.124046 0.272183 O\n0.124046 0.624046 0.727817 O\n0.875954 0.375954 0.727817 O\n0.079212 0.835139 0.194213 O\n0.920788 0.164861 0.194213 O\n0.164861 0.079212 0.805787 O\n0.420788 0.335139 0.805787 O\n0.835139 0.920788 0.805787 O\n0.579212 0.664861 0.805787 O\n0.335139 0.579212 0.194213 O\n0.664861 0.420788 0.194213 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Yb",
"Be",
"Si",
"O"
],
"chemical_system": "Be-O-Si-Yb",
"density": 6.376877155682153,
"density_atomic": 0.0914007388849932,
"volume": 262.57993417535147,
"volume_molar": 6.588722184814587,
"formula_full": "Yb4 Be4 Si2 O14",
"formula_reduced": "Yb2Be2SiO7",
"formula_anonymous": "AB2C2D7",
"energy": -174.92772201,
"energy_per_atom": -7.28865508375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -165.30972201,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9997188,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.781000Z",
"spacegroup": 113
},
{
"id": "mp-1178155",
"created_at": "2022-09-04T14:39:05.981924Z",
"structure_string": "La6 Al2 O12\n1.0\n4.710255 -5.909863 0.000000\n4.710255 5.909863 0.000000\n0.000000 0.000000 5.644697\nLa Al O\n6 2 12\ndirect\n0.085133 0.300927 0.467804 La\n0.300927 0.085133 0.967804 La\n0.604965 0.395035 0.428814 La\n0.395035 0.604965 0.928814 La\n0.699073 0.914867 0.467804 La\n0.914867 0.699073 0.967804 La\n0.805331 0.194669 0.009104 Al\n0.194669 0.805331 0.509104 Al\n0.326846 0.353233 0.200845 O\n0.353233 0.326846 0.700845 O\n0.114089 0.592499 0.661218 O\n0.592499 0.114089 0.161218 O\n0.947356 0.052644 0.121595 O\n0.787088 0.212912 0.694702 O\n0.212912 0.787088 0.194702 O\n0.052644 0.947356 0.621595 O\n0.885911 0.407501 0.161218 O\n0.407501 0.885911 0.661218 O\n0.646767 0.673154 0.200845 O\n0.673154 0.646767 0.700845 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"La",
"Al",
"O"
],
"chemical_system": "Al-La-O",
"density": 5.7034087911937466,
"density_atomic": 0.06364107879461253,
"volume": 314.26242890296635,
"volume_molar": 9.46266291216578,
"formula_full": "La6 Al2 O12",
"formula_reduced": "La3AlO6",
"formula_anonymous": "AB3C6",
"energy": -172.32647027,
"energy_per_atom": -8.6163235135,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -164.08247027,
"band_gap": 4.2016,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0018307,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:44.820000Z",
"spacegroup": 36
},
{
"id": "mp-1194753",
"created_at": "2022-09-04T14:39:05.985027Z",
"structure_string": "Ag4 B12 O20\n1.0\n3.936234 0.000000 0.000000\n0.000000 8.396854 0.000000\n0.000000 0.000000 10.392312\nAg B O\n4 12 20\ndirect\n0.741746 0.408025 0.579547 Ag\n0.241746 0.591975 0.420453 Ag\n0.241746 0.908025 0.920453 Ag\n0.741746 0.091975 0.079547 Ag\n0.091498 0.247198 0.337565 B\n0.591498 0.752802 0.662435 B\n0.591498 0.747198 0.162435 B\n0.091498 0.252802 0.837565 B\n0.279711 0.960912 0.312700 B\n0.779711 0.039088 0.687300 B\n0.779711 0.460912 0.187300 B\n0.279711 0.539088 0.812700 B\n0.822148 0.899037 0.471059 B\n0.322148 0.100963 0.528941 B\n0.322148 0.399037 0.028941 B\n0.822148 0.600963 0.971059 B\n0.186932 0.245159 0.466521 O\n0.686932 0.754841 0.533479 O\n0.686932 0.745159 0.033479 O\n0.186932 0.254841 0.966521 O\n0.957552 0.390150 0.296206 O\n0.457552 0.609850 0.703794 O\n0.457552 0.890150 0.203794 O\n0.957552 0.109850 0.796206 O\n0.131803 0.112791 0.264848 O\n0.631803 0.887209 0.735152 O\n0.631803 0.612791 0.235152 O\n0.131803 0.387209 0.764848 O\n0.028158 0.855321 0.365435 O\n0.528158 0.144679 0.634565 O\n0.528158 0.355321 0.134565 O\n0.028158 0.644679 0.865435 O\n0.521151 0.007026 0.427422 O\n0.021151 0.992974 0.572578 O\n0.021151 0.507026 0.072578 O\n0.521151 0.492974 0.927422 O\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Ag",
"B",
"O"
],
"chemical_system": "Ag-B-O",
"density": 4.260007369645217,
"density_atomic": 0.10480760907150309,
"volume": 343.48651132228053,
"volume_molar": 5.745900334289186,
"formula_full": "Ag4 B12 O20",
"formula_reduced": "AgB3O5",
"formula_anonymous": "AB3C5",
"energy": -276.9181991,
"energy_per_atom": -7.692172197222222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -263.1781991,
"band_gap": 2.3274000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:44.516000Z",
"spacegroup": 33
},
{
"id": "mp-673134",
"created_at": "2022-09-04T14:39:05.986163Z",
"structure_string": "Li2 Sn4 P6 O20\n1.0\n9.218717 0.000000 0.000000\n0.000000 5.079296 0.000000\n0.000000 0.812016 10.018183\nLi Sn P O\n2 4 6 20\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.000000 0.000000 Li\n0.442139 0.027384 0.673617 Sn\n0.557861 0.972616 0.326383 Sn\n0.942139 0.972616 0.326383 Sn\n0.057861 0.027384 0.673617 Sn\n0.750000 0.708062 0.836957 P\n0.750000 0.440705 0.567793 P\n0.250000 0.559295 0.432207 P\n0.750000 0.582385 0.123687 P\n0.250000 0.291938 0.163043 P\n0.250000 0.417615 0.876313 P\n0.111050 0.721366 0.444137 O\n0.110913 0.249847 0.862100 O\n0.388950 0.721366 0.444137 O\n0.250000 0.495359 0.032622 O\n0.750000 0.504641 0.967378 O\n0.611050 0.278634 0.555863 O\n0.888950 0.278634 0.555863 O\n0.750000 0.319250 0.204040 O\n0.389127 0.130201 0.163744 O\n0.250000 0.494934 0.272435 O\n0.389087 0.249847 0.862100 O\n0.889127 0.869799 0.836256 O\n0.750000 0.701538 0.482403 O\n0.250000 0.298462 0.517597 O\n0.610913 0.750153 0.137900 O\n0.250000 0.680750 0.795960 O\n0.610873 0.869799 0.836256 O\n0.110873 0.130201 0.163744 O\n0.750000 0.505066 0.727565 O\n0.889087 0.750153 0.137900 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Sn",
"P",
"O"
],
"chemical_system": "Li-O-P-Sn",
"density": 3.5205772341483956,
"density_atomic": 0.06821611973773427,
"volume": 469.0973353956243,
"volume_molar": 8.828031824666812,
"formula_full": "Li2 Sn4 P6 O20",
"formula_reduced": "LiSn2P3O10",
"formula_anonymous": "AB2C3D10",
"energy": -228.63739696,
"energy_per_atom": -7.144918655,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -214.89739696,
"band_gap": 2.5603,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 8e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.145000Z",
"spacegroup": 11
},
{
"id": "mp-1233722",
"created_at": "2022-09-04T14:39:05.990638Z",
"structure_string": "Y14 Mg1 Re2 O28\n1.0\n7.658557 0.005892 -0.025356\n7.668786 13.177088 -0.088059\n7.644590 8.756843 6.169277\nY Mg Re O\n14 1 2 28\ndirect\n0.043367 0.041779 0.952969 Y\n0.996926 0.490649 0.005933 Y\n0.508802 0.041392 0.949221 Y\n0.504629 0.262943 0.968022 Y\n0.507490 0.499006 0.998186 Y\n0.497898 0.274843 0.466428 Y\n0.018635 0.236750 0.017662 Y\n0.497368 0.736399 0.031769 Y\n0.998271 0.003736 0.498355 Y\n0.492966 0.750501 0.524947 Y\n0.022654 0.769630 0.958346 Y\n0.036221 0.236819 0.492793 Y\n0.037841 0.500545 0.508770 Y\n0.966005 0.763894 0.504401 Y\n0.776926 0.778690 0.224767 Mg\n0.499914 0.499561 0.500569 Re\n0.499683 0.998486 0.501172 Re\n0.146602 0.233500 0.136556 O\n0.135819 0.508513 0.123430 O\n0.125947 0.279936 0.586873 O\n0.436358 0.219881 0.368387 O\n0.090585 0.709736 0.165980 O\n0.608168 0.519217 0.108167 O\n0.147081 0.989288 0.140158 O\n0.405821 0.018006 0.842229 O\n0.223623 0.580363 0.529010 O\n0.398070 0.484893 0.401537 O\n0.629152 0.719297 0.194330 O\n0.852299 0.234970 0.400094 O\n0.135461 0.763865 0.606361 O\n0.375000 0.281495 0.828607 O\n0.698741 0.340721 0.548758 O\n0.621219 0.544189 0.548053 O\n0.575436 0.963534 0.165051 O\n0.880826 0.999614 0.871927 O\n0.419855 0.481966 0.877304 O\n0.174463 0.992378 0.600824 O\n0.492808 0.067784 0.300784 O\n0.878164 0.265041 0.871122 O\n0.862508 0.745483 0.387533 O\n0.586230 0.765588 0.642957 O\n0.809051 0.025620 0.383277 O\n0.442211 0.868003 0.763986 O\n0.871065 0.484053 0.878515 O\n0.839697 0.785775 0.858574 O\n",
"nsites": 45,
"nelements": 4,
"elements": [
"Y",
"Mg",
"Re",
"O"
],
"chemical_system": "Mg-O-Re-Y",
"density": 5.515358632696043,
"density_atomic": 0.07153505053357437,
"volume": 629.0622522015223,
"volume_molar": 8.41844762124486,
"formula_full": "Y14 Mg1 Re2 O28",
"formula_reduced": "Y14Mg(ReO14)2",
"formula_anonymous": "AB2C14D28",
"energy": -414.83280249000006,
"energy_per_atom": -9.218506722,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -395.59680249,
"band_gap": 0.4382000000000001,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 2.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.576000Z",
"spacegroup": 1
},
{
"id": "mp-510438",
"created_at": "2022-09-04T14:39:05.992447Z",
"structure_string": "In5 Pt5\n1.0\n2.240625 6.697411 0.000000\n-2.240625 6.697411 0.000000\n0.000000 4.241403 6.475674\nIn Pt\n5 5\ndirect\n0.500000 0.500000 0.500000 In\n0.148907 0.148907 0.154536 In\n0.851093 0.851093 0.845464 In\n0.372091 0.372091 0.243594 In\n0.627909 0.627909 0.756406 In\n0.000000 0.000000 0.000000 Pt\n0.258914 0.258914 0.736575 Pt\n0.741086 0.741086 0.263425 Pt\n0.108874 0.108874 0.556148 Pt\n0.891126 0.891126 0.443852 Pt\n",
"nsites": 10,
"nelements": 2,
"elements": [
"In",
"Pt"
],
"chemical_system": "In-Pt",
"density": 13.238914562494942,
"density_atomic": 0.051452786385702685,
"volume": 194.35293406731273,
"volume_molar": 11.704207260723566,
"formula_full": "In5 Pt5",
"formula_reduced": "InPt",
"formula_anonymous": "AB",
"energy": -48.64805627,
"energy_per_atom": -4.864805627,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -48.64805627,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0022782,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:29.615000Z",
"spacegroup": 12
},
{
"id": "mp-1027692",
"created_at": "2022-09-04T14:39:05.996161Z",
"structure_string": "Mo4 Se8\n1.0\n1.663474 -2.881222 0.000000\n1.663474 2.881222 0.000000\n0.000000 0.000000 40.902846\nMo Se\n4 8\ndirect\n0.666667 0.333333 0.905560 Mo\n0.666667 0.333333 0.283319 Mo\n0.333333 0.666667 0.716681 Mo\n0.333333 0.666667 0.094440 Mo\n0.333333 0.666667 0.946453 Se\n0.333333 0.666667 0.324212 Se\n0.666667 0.333333 0.757573 Se\n0.666667 0.333333 0.135332 Se\n0.333333 0.666667 0.864668 Se\n0.333333 0.666667 0.242427 Se\n0.666667 0.333333 0.675788 Se\n0.666667 0.333333 0.053547 Se\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Mo",
"Se"
],
"chemical_system": "Mo-Se",
"density": 4.300580707076999,
"density_atomic": 0.03060588794222176,
"volume": 392.08141984489305,
"volume_molar": 19.676412497388363,
"formula_full": "Mo4 Se8",
"formula_reduced": "MoSe2",
"formula_anonymous": "AB2",
"energy": -83.20253316,
"energy_per_atom": -6.93354443,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -79.42653316,
"band_gap": 2.1161000000000003,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.000159,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:44.955000Z",
"spacegroup": 164
},
{
"id": "mp-1215174",
"created_at": "2022-09-04T14:39:05.996350Z",
"structure_string": "Zr1 Ti1 C2\n1.0\n3.223510 0.000000 0.000000\n0.000000 3.223510 0.000000\n0.000000 0.000000 4.535506\nZr Ti C\n1 1 2\ndirect\n0.500000 0.500000 0.000000 Zr\n0.000000 0.000000 0.500000 Ti\n0.000000 0.000000 0.000000 C\n0.500000 0.500000 0.500000 C\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Zr",
"Ti",
"C"
],
"chemical_system": "C-Ti-Zr",
"density": 5.747146739012068,
"density_atomic": 0.08487429929954113,
"volume": 47.12851868011388,
"volume_molar": 7.095364332548379,
"formula_full": "Zr1 Ti1 C2",
"formula_reduced": "ZrTiC2",
"formula_anonymous": "ABC2",
"energy": -37.72559379,
"energy_per_atom": -9.4313984475,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -37.72559379,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003017,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:28.928000Z",
"spacegroup": 123
},
{
"id": "mp-984779",
"created_at": "2022-09-04T14:39:05.997780Z",
"structure_string": "Ce1 Dy3\n1.0\n-2.498780 2.498780 4.986795\n2.498780 -2.498780 4.986795\n2.498780 2.498780 -4.986795\nCe Dy\n1 3\ndirect\n0.000000 0.000000 0.000000 Ce\n0.750000 0.250000 0.500000 Dy\n0.250000 0.750000 0.500000 Dy\n0.500000 0.500000 0.000000 Dy\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Ce",
"Dy"
],
"chemical_system": "Ce-Dy",
"density": 8.36768947126081,
"density_atomic": 0.032116073426628235,
"volume": 124.5482268913827,
"volume_molar": 18.751173843708095,
"formula_full": "Ce1 Dy3",
"formula_reduced": "CeDy3",
"formula_anonymous": "AB3",
"energy": -19.42236711,
"energy_per_atom": -4.8555917775,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -19.42236711,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.8317818,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.993000Z",
"spacegroup": 139
},
{
"id": "mp-995434",
"created_at": "2022-09-04T14:39:06.002877Z",
"structure_string": "Fe11 Mo1 C4\n1.0\n2.922469 0.000000 0.000000\n0.000000 5.585975 0.000000\n0.000000 0.000000 10.143677\nFe Mo C\n11 1 4\ndirect\n0.250116 0.000000 0.823648 Fe\n0.746232 0.241478 0.314217 Fe\n0.746232 0.241478 0.685783 Fe\n0.746232 0.758522 0.314217 Fe\n0.746232 0.758522 0.685783 Fe\n0.252585 0.500000 0.184833 Fe\n0.252585 0.500000 0.815167 Fe\n0.250116 0.000000 0.176352 Fe\n0.765215 0.744628 0.000000 Fe\n0.238246 0.000000 0.500000 Fe\n0.765215 0.255372 0.000000 Fe\n0.238772 0.500000 0.500000 Mo\n0.265345 0.500000 0.000000 C\n0.736387 0.774369 0.500000 C\n0.736387 0.225631 0.500000 C\n0.266247 0.000000 0.000000 C\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Fe",
"Mo",
"C"
],
"chemical_system": "C-Fe-Mo",
"density": 7.603842739598413,
"density_atomic": 0.0966219215397633,
"volume": 165.59389158303418,
"volume_molar": 6.23268577568257,
"formula_full": "Fe11 Mo1 C4",
"formula_reduced": "Fe11MoC4",
"formula_anonymous": "AB4C11",
"energy": -137.80522663,
"energy_per_atom": -8.612826664375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -137.80522663,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 19.6142992,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.119000Z",
"spacegroup": 25
},
{
"id": "mp-20079",
"created_at": "2022-09-04T14:39:06.005551Z",
"structure_string": "Ca4 Pb4 O12\n1.0\n5.760383 0.000000 0.000000\n0.000000 5.981778 0.000000\n0.000000 0.000000 8.273814\nCa Pb O\n4 4 12\ndirect\n0.984185 0.058662 0.250000 Ca\n0.484185 0.441338 0.750000 Ca\n0.515815 0.558662 0.250000 Ca\n0.015815 0.941338 0.750000 Ca\n0.500000 0.000000 0.000000 Pb\n0.000000 0.500000 0.000000 Pb\n0.000000 0.500000 0.500000 Pb\n0.500000 0.000000 0.500000 Pb\n0.688714 0.306607 0.432750 O\n0.188714 0.193393 0.567250 O\n0.811286 0.806607 0.067250 O\n0.311286 0.693393 0.932750 O\n0.311286 0.693393 0.567250 O\n0.811286 0.806607 0.432750 O\n0.188714 0.193393 0.932750 O\n0.688714 0.306607 0.067250 O\n0.128418 0.436802 0.250000 O\n0.628418 0.063198 0.750000 O\n0.371582 0.936802 0.250000 O\n0.871582 0.563198 0.750000 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Ca",
"Pb",
"O"
],
"chemical_system": "Ca-O-Pb",
"density": 6.879393112892425,
"density_atomic": 0.07015240930953733,
"volume": 285.0935583944509,
"volume_molar": 8.584367692103315,
"formula_full": "Ca4 Pb4 O12",
"formula_reduced": "CaPbO3",
"formula_anonymous": "ABC3",
"energy": -125.71279973,
"energy_per_atom": -6.2856399865,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -117.46879973,
"band_gap": 0.9331999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002886,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:45.112000Z",
"spacegroup": 62
},
{
"id": "mp-1203300",
"created_at": "2022-09-04T14:39:06.006110Z",
"structure_string": "Y5 Zr3 Ni16 As12\n1.0\n6.418414 -11.117020 0.000000\n6.418414 11.117020 0.000000\n0.000000 0.000000 3.939396\nY Zr Ni As\n5 3 16 12\ndirect\n0.182222 0.182222 0.500000 Y\n0.817778 0.000000 0.500000 Y\n0.000000 0.817778 0.500000 Y\n0.333333 0.666667 0.000000 Y\n0.666667 0.333333 0.000000 Y\n0.562329 0.562329 0.000000 Zr\n0.437671 0.000000 0.000000 Zr\n0.000000 0.437671 0.000000 Zr\n0.723029 0.723029 0.500000 Ni\n0.276971 0.000000 0.500000 Ni\n0.000000 0.276971 0.500000 Ni\n0.182116 0.374727 0.000000 Ni\n0.625273 0.807389 0.000000 Ni\n0.192611 0.817884 0.000000 Ni\n0.807389 0.625273 0.000000 Ni\n0.817884 0.192611 0.000000 Ni\n0.374727 0.182116 0.000000 Ni\n0.360517 0.481503 0.500000 Ni\n0.518497 0.879015 0.500000 Ni\n0.120985 0.639483 0.500000 Ni\n0.879015 0.518497 0.500000 Ni\n0.639483 0.120985 0.500000 Ni\n0.481503 0.360517 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.821785 0.821785 0.000000 As\n0.178215 0.000000 0.000000 As\n0.000000 0.178215 0.000000 As\n0.171866 0.479406 0.500000 As\n0.520594 0.692460 0.500000 As\n0.307540 0.828134 0.500000 As\n0.692460 0.520594 0.500000 As\n0.828134 0.307540 0.500000 As\n0.479406 0.171866 0.500000 As\n0.354888 0.354888 0.000000 As\n0.645112 0.000000 0.000000 As\n0.000000 0.645112 0.000000 As\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Y",
"Zr",
"Ni",
"As"
],
"chemical_system": "As-Ni-Y-Zr",
"density": 7.550826428708214,
"density_atomic": 0.06403637689243472,
"volume": 562.1804628402244,
"volume_molar": 9.404249665960503,
"formula_full": "Y5 Zr3 Ni16 As12",
"formula_reduced": "Y5Zr3(Ni4As3)4",
"formula_anonymous": "A3B5C12D16",
"energy": -236.34149283,
"energy_per_atom": -6.5650414674999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -236.34149283,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1610509,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:31.090000Z",
"spacegroup": 189
}
]
}