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_stable&page=1757",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_stable&page=1755",
"results": [
{
"id": "mp-556764",
"created_at": "2022-09-04T14:39:05.980892Z",
"structure_string": "K8 U4 Mo4 I8 O48\n1.0\n7.401308 0.000000 0.000000\n0.000000 11.546731 0.000000\n0.000000 4.823123 15.413137\nK U Mo I O\n8 4 4 8 48\ndirect\n0.257711 0.740814 0.142415 K\n0.245149 0.498546 0.452636 K\n0.757711 0.259186 0.357585 K\n0.742289 0.259186 0.857585 K\n0.254851 0.498546 0.952636 K\n0.754851 0.501454 0.547364 K\n0.745149 0.501454 0.047364 K\n0.242289 0.740814 0.642415 K\n0.492542 0.169460 0.140547 U\n0.992542 0.830540 0.359453 U\n0.007458 0.169460 0.640547 U\n0.507458 0.830540 0.859453 U\n0.245977 0.081083 0.446095 Mo\n0.254023 0.081083 0.946095 Mo\n0.754023 0.918917 0.553905 Mo\n0.745977 0.918917 0.053905 Mo\n0.286378 0.404096 0.228173 I\n0.512485 0.177907 0.610394 I\n0.987515 0.177907 0.110394 I\n0.012485 0.822093 0.889606 I\n0.487515 0.822093 0.389606 I\n0.213622 0.404096 0.728173 I\n0.713622 0.595904 0.771827 I\n0.786378 0.595904 0.271827 I\n0.681731 0.780525 0.331265 O\n0.200896 0.782705 0.827150 O\n0.795921 0.915825 0.441817 O\n0.204079 0.084175 0.558183 O\n0.476160 0.108517 0.423276 O\n0.181731 0.219475 0.168735 O\n0.685740 0.489272 0.879058 O\n0.686861 0.068415 0.067741 O\n0.818269 0.780525 0.831265 O\n0.523840 0.891483 0.576724 O\n0.387392 0.490390 0.294094 O\n0.486921 0.035259 0.234967 O\n0.299104 0.782705 0.327150 O\n0.513079 0.964741 0.765033 O\n0.814260 0.489272 0.379058 O\n0.379252 0.198333 0.874625 O\n0.186861 0.931585 0.432259 O\n0.112608 0.490390 0.794094 O\n0.001608 0.303514 0.545388 O\n0.887392 0.509610 0.205906 O\n0.620748 0.801667 0.125375 O\n0.986921 0.964741 0.265033 O\n0.700896 0.217295 0.672850 O\n0.704079 0.915825 0.941817 O\n0.120748 0.198333 0.374625 O\n0.498392 0.303514 0.045388 O\n0.318269 0.219475 0.668735 O\n0.185740 0.510728 0.620942 O\n0.813139 0.068415 0.567741 O\n0.013079 0.035259 0.734967 O\n0.018942 0.300319 0.728312 O\n0.879252 0.801667 0.625375 O\n0.518942 0.699681 0.771688 O\n0.018297 0.688397 0.983015 O\n0.314260 0.510728 0.120942 O\n0.799104 0.217295 0.172850 O\n0.501608 0.696486 0.954612 O\n0.981058 0.699681 0.271688 O\n0.976160 0.891483 0.076724 O\n0.998392 0.696486 0.454612 O\n0.481703 0.688397 0.483015 O\n0.313139 0.931585 0.932259 O\n0.023840 0.108517 0.923276 O\n0.981703 0.311603 0.016985 O\n0.295921 0.084175 0.058183 O\n0.612608 0.509610 0.705906 O\n0.518297 0.311603 0.516985 O\n0.481058 0.300319 0.228312 O\n",
"nsites": 72,
"nelements": 5,
"elements": [
"K",
"U",
"Mo",
"I",
"O"
],
"chemical_system": "I-K-Mo-O-U",
"density": 4.326345856224067,
"density_atomic": 0.054660541782835984,
"volume": 1317.220752879709,
"volume_molar": 11.017345535881642,
"formula_full": "K8 U4 Mo4 I8 O48",
"formula_reduced": "K2UMo(IO6)2",
"formula_anonymous": "ABC2D2E12",
"energy": -491.88086195,
"energy_per_atom": -6.831678638194444,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -446.09686195,
"band_gap": 2.1943,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0004265,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:29.447000Z",
"spacegroup": 14
},
{
"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-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-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-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-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-1233443",
"created_at": "2022-09-04T14:39:06.034097Z",
"structure_string": "Ba10 Mg1 As6 Cl2 O24\n1.0\n11.008296 0.321424 -0.173603\n-5.228287 9.541956 0.152953\n-0.122527 0.056763 7.794533\nBa Mg As Cl O\n10 1 6 2 24\ndirect\n0.662622 0.308288 0.521032 Ba\n0.331620 0.660332 0.501856 Ba\n0.035910 0.290441 0.243738 Ba\n0.320508 0.653975 0.001516 Ba\n0.761343 0.765202 0.239052 Ba\n0.263278 0.015168 0.236415 Ba\n0.782806 0.011729 0.735595 Ba\n0.991073 0.739516 0.739257 Ba\n0.686827 0.390617 0.005940 Ba\n0.267057 0.275538 0.751853 Ba\n0.575310 0.079427 0.920901 Mg\n0.969146 0.592086 0.250742 As\n0.617205 0.642710 0.732187 As\n0.337173 0.949197 0.752812 As\n0.418649 0.382081 0.258304 As\n0.041729 0.428212 0.736832 As\n0.615158 0.007591 0.250488 As\n0.024096 0.026095 0.995756 Cl\n0.012957 0.018969 0.481954 Cl\n0.691389 0.748206 0.904985 O\n0.326150 0.474222 0.259671 O\n0.381420 0.266967 0.430317 O\n0.442131 0.552530 0.756416 O\n0.121184 0.381310 0.568136 O\n0.687442 0.529180 0.719305 O\n0.720869 0.220324 0.800379 O\n0.148409 0.613673 0.738627 O\n0.592340 0.489026 0.262415 O\n0.715230 0.017831 0.079856 O\n0.117809 0.384218 0.922695 O\n0.873437 0.413023 0.267867 O\n0.465519 0.897277 0.794328 O\n0.908973 0.638610 0.064087 O\n0.928229 0.669196 0.412449 O\n0.427119 0.125645 0.779450 O\n0.378684 0.282338 0.076555 O\n0.708845 0.083301 0.430286 O\n0.139421 0.634337 0.245349 O\n0.227116 0.881569 0.921089 O\n0.491451 0.840425 0.268969 O\n0.260670 0.898063 0.555968 O\n0.651694 0.751071 0.555414 O\n0.536253 0.107985 0.170824 O\n",
"nsites": 43,
"nelements": 5,
"elements": [
"Ba",
"Mg",
"As",
"Cl",
"O"
],
"chemical_system": "As-Ba-Cl-Mg-O",
"density": 4.5966892145013905,
"density_atomic": 0.051708256861523125,
"volume": 831.5886593345391,
"volume_molar": 11.646381304493682,
"formula_full": "Ba10 Mg1 As6 Cl2 O24",
"formula_reduced": "Ba10MgAs6(ClO12)2",
"formula_anonymous": "AB2C6D10E24",
"energy": -285.92167464,
"energy_per_atom": -6.649341270697675,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -268.20567464,
"band_gap": 2.393,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:44.608000Z",
"spacegroup": 1
},
{
"id": "mp-777544",
"created_at": "2022-09-04T14:39:06.034902Z",
"structure_string": "Co6 O3 F9\n1.0\n3.239253 -3.398322 0.000000\n3.239253 3.398322 0.000000\n0.000000 0.000000 9.525228\nCo O F\n6 3 9\ndirect\n0.964332 0.964332 0.000000 Co\n0.026963 0.026963 0.331395 Co\n0.026963 0.026963 0.668605 Co\n0.497633 0.497633 0.165212 Co\n0.497633 0.497633 0.834788 Co\n0.485981 0.485981 0.500000 Co\n0.303897 0.303897 0.331312 O\n0.303897 0.303897 0.668688 O\n0.688935 0.688935 0.000000 O\n0.802197 0.189561 0.165995 F\n0.802197 0.189561 0.834005 F\n0.810817 0.201959 0.500000 F\n0.276035 0.276035 0.000000 F\n0.715718 0.715718 0.664431 F\n0.715718 0.715718 0.335569 F\n0.189561 0.802197 0.165995 F\n0.189561 0.802197 0.834005 F\n0.201959 0.810817 0.500000 F\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Co",
"O",
"F"
],
"chemical_system": "Co-F-O",
"density": 4.533908736610003,
"density_atomic": 0.08583368002321252,
"volume": 209.70789083180577,
"volume_molar": 7.016057983732488,
"formula_full": "Co6 O3 F9",
"formula_reduced": "Co2OF3",
"formula_anonymous": "AB2C3",
"energy": -109.95142879,
"energy_per_atom": -6.108412710555555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -93.90442879,
"band_gap": 0.4957,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.9971773,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41.942000Z",
"spacegroup": 38
},
{
"id": "mp-554784",
"created_at": "2022-09-04T14:39:06.041628Z",
"structure_string": "V4 Ni2 P4 O20\n1.0\n7.417650 0.000000 0.000000\n0.000000 6.422647 0.000000\n0.000000 0.015710 7.390297\nV Ni P O\n4 2 4 20\ndirect\n0.279290 0.745024 0.834183 V\n0.779290 0.254976 0.665817 V\n0.720710 0.254976 0.165817 V\n0.220710 0.745024 0.334183 V\n0.000000 0.000000 0.000000 Ni\n0.500000 0.000000 0.500000 Ni\n0.621969 0.749713 0.127739 P\n0.878031 0.749713 0.627739 P\n0.121969 0.250287 0.372261 P\n0.378031 0.250287 0.872261 P\n0.004970 0.778986 0.794578 O\n0.664219 0.227239 0.390488 O\n0.745786 0.938118 0.623990 O\n0.254214 0.061882 0.376010 O\n0.754214 0.938118 0.123990 O\n0.504970 0.221014 0.705422 O\n0.995030 0.221014 0.205422 O\n0.739559 0.554052 0.146252 O\n0.009564 0.254542 0.546448 O\n0.760441 0.554052 0.646252 O\n0.490436 0.254542 0.046448 O\n0.990436 0.745458 0.453552 O\n0.335781 0.772761 0.609512 O\n0.260441 0.445948 0.853748 O\n0.835781 0.227239 0.890488 O\n0.164219 0.772761 0.109512 O\n0.509564 0.745458 0.953552 O\n0.245786 0.061882 0.876010 O\n0.495030 0.778986 0.294578 O\n0.239559 0.445948 0.353748 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
"V",
"Ni",
"P",
"O"
],
"chemical_system": "Ni-O-P-V",
"density": 3.608183371086705,
"density_atomic": 0.08520772541400383,
"volume": 352.0807515308878,
"volume_molar": 7.0675994820186405,
"formula_full": "V4 Ni2 P4 O20",
"formula_reduced": "V2Ni(PO5)2",
"formula_anonymous": "AB2C2D10",
"energy": -242.55396556,
"energy_per_atom": -8.085132185333332,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -216.93196556,
"band_gap": 1.2062,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0000001,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:41.354000Z",
"spacegroup": 14
},
{
"id": "mp-505538",
"created_at": "2022-09-04T14:39:06.071940Z",
"structure_string": "Ti12 Al8 Ni4 C4\n1.0\n0.000000 5.728665 5.728665\n5.728665 0.000000 5.728665\n5.728665 5.728665 0.000000\nTi Al Ni C\n12 8 4 4\ndirect\n0.938962 0.938962 0.561038 Ti\n0.688962 0.311038 0.311038 Ti\n0.311038 0.688962 0.688962 Ti\n0.688962 0.688962 0.311038 Ti\n0.688962 0.311038 0.688962 Ti\n0.311038 0.688962 0.311038 Ti\n0.561038 0.938962 0.561038 Ti\n0.561038 0.938962 0.938962 Ti\n0.938962 0.561038 0.561038 Ti\n0.938962 0.561038 0.938962 Ti\n0.311038 0.311038 0.688962 Ti\n0.561038 0.561038 0.938962 Ti\n0.917098 0.248707 0.917098 Al\n0.332902 0.332902 0.001293 Al\n0.001293 0.332902 0.332902 Al\n0.332902 0.332902 0.332902 Al\n0.248707 0.917098 0.917098 Al\n0.917098 0.917098 0.917098 Al\n0.917098 0.917098 0.248707 Al\n0.332902 0.001293 0.332902 Al\n0.125000 0.625000 0.125000 Ni\n0.125000 0.125000 0.625000 Ni\n0.625000 0.125000 0.125000 Ni\n0.125000 0.125000 0.125000 Ni\n0.625000 0.125000 0.625000 C\n0.625000 0.625000 0.125000 C\n0.125000 0.625000 0.625000 C\n0.625000 0.625000 0.625000 C\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Ti",
"Al",
"Ni",
"C"
],
"chemical_system": "Al-C-Ni-Ti",
"density": 4.739013788872092,
"density_atomic": 0.07446766845598785,
"volume": 376.002103739137,
"volume_molar": 8.086919981332878,
"formula_full": "Ti12 Al8 Ni4 C4",
"formula_reduced": "Ti3Al2NiC",
"formula_anonymous": "ABC2D3",
"energy": -203.75860114,
"energy_per_atom": -7.277092897857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -203.75860114,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.5766104,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:35.746000Z",
"spacegroup": 227
}
]
}