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=3",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_theoretical",
"results": [
{
"id": "mp-15671",
"created_at": "2022-09-04T14:48:16.522912Z",
"structure_string": "Re6 B2\n1.0\n1.455842 -4.705123 0.000000\n1.455842 4.705123 0.000000\n0.000000 0.000000 7.368135\nRe B\n6 2\ndirect\n0.133089 0.866911 0.434569 Re\n0.866911 0.133089 0.565431 Re\n0.576551 0.423449 0.750000 Re\n0.423449 0.576551 0.250000 Re\n0.133089 0.866911 0.065431 Re\n0.866911 0.133089 0.934569 Re\n0.744825 0.255175 0.250000 B\n0.255175 0.744825 0.750000 B\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Re",
"B"
],
"chemical_system": "B-Re",
"density": 18.734761417562055,
"density_atomic": 0.07925327020649713,
"volume": 100.9422069165818,
"volume_molar": 7.598602233458765,
"formula_full": "Re6 B2",
"formula_reduced": "Re3B",
"formula_anonymous": "AB3",
"energy": -89.65311164,
"energy_per_atom": -11.206638955,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -89.65311164,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.1e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:52.359000Z",
"spacegroup": 63
},
{
"id": "mp-510243",
"created_at": "2022-09-04T14:48:16.393231Z",
"structure_string": "Eu4 B8 S16\n1.0\n14.152255 0.000000 0.000000\n0.000000 6.121675 0.000000\n0.000000 2.184662 6.076845\nEu B S\n4 8 16\ndirect\n0.603105 0.698149 0.192003 Eu\n0.103105 0.801851 0.807997 Eu\n0.396895 0.301851 0.807997 Eu\n0.896895 0.198149 0.192003 Eu\n0.727556 0.319696 0.731978 B\n0.227556 0.180304 0.268022 B\n0.272444 0.680304 0.268022 B\n0.772444 0.819696 0.731978 B\n0.583712 0.069621 0.534010 B\n0.083712 0.430379 0.465990 B\n0.416288 0.930379 0.465990 B\n0.916288 0.569621 0.534010 B\n0.599147 0.332907 0.627718 S\n0.099147 0.167093 0.372282 S\n0.400853 0.667093 0.372282 S\n0.900853 0.832907 0.627718 S\n0.739363 0.506306 0.919097 S\n0.239363 0.993694 0.080903 S\n0.260637 0.493694 0.080903 S\n0.760637 0.006306 0.919097 S\n0.507570 0.140295 0.264615 S\n0.007570 0.359705 0.735385 S\n0.492430 0.859705 0.735385 S\n0.992430 0.640295 0.264615 S\n0.803792 0.438974 0.472138 S\n0.303792 0.061026 0.527862 S\n0.196208 0.561026 0.527862 S\n0.696208 0.938974 0.472138 S\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Eu",
"B",
"S"
],
"chemical_system": "B-Eu-S",
"density": 3.808206064981845,
"density_atomic": 0.053184362496213985,
"volume": 526.4705391926664,
"volume_molar": 11.323141760754764,
"formula_full": "Eu4 B8 S16",
"formula_reduced": "Eu(BS2)2",
"formula_anonymous": "AB2C4",
"energy": -194.56352091,
"energy_per_atom": -6.948697175357142,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -186.51552091,
"band_gap": 1.0166000000000004,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 28.0005454,
"is_theoretical": false,
"updated_at": "2021-11-28T01:40:07.774000Z",
"spacegroup": 14
},
{
"id": "mp-24619",
"created_at": "2022-09-04T14:48:16.313659Z",
"structure_string": "Fe4 H40 N8 O4 F20\n1.0\n7.865476 0.000000 0.000000\n0.000000 8.231534 0.000000\n0.000000 0.000000 10.749526\nFe H N O F\n4 40 8 4 20\ndirect\n0.750000 0.799963 0.000000 Fe\n0.250000 0.700037 0.500000 Fe\n0.250000 0.200037 0.000000 Fe\n0.750000 0.299963 0.500000 Fe\n0.647579 0.615850 0.520906 H\n0.147579 0.884150 0.979094 H\n0.852421 0.615850 0.479094 H\n0.352421 0.884150 0.020906 H\n0.352421 0.384150 0.479094 H\n0.852421 0.115850 0.020906 H\n0.147579 0.384150 0.520906 H\n0.647579 0.115850 0.979094 H\n0.901889 0.505696 0.880867 H\n0.401889 0.994304 0.619133 H\n0.598111 0.505696 0.119133 H\n0.098111 0.994304 0.380867 H\n0.098111 0.494304 0.119133 H\n0.598111 0.005696 0.380867 H\n0.401889 0.494304 0.880867 H\n0.901889 0.005696 0.619133 H\n0.043309 0.371188 0.816683 H\n0.543309 0.128812 0.683317 H\n0.974670 0.439942 0.243354 H\n0.456691 0.371188 0.183317 H\n0.956691 0.628812 0.183317 H\n0.456691 0.871188 0.316683 H\n0.543309 0.628812 0.816683 H\n0.043309 0.871188 0.683317 H\n0.866060 0.421474 0.740031 H\n0.366060 0.078526 0.759969 H\n0.633940 0.421474 0.259969 H\n0.133940 0.078526 0.240031 H\n0.133940 0.578526 0.259969 H\n0.633940 0.921474 0.240031 H\n0.366060 0.578526 0.740031 H\n0.866060 0.921474 0.759969 H\n0.025330 0.560058 0.756646 H\n0.525330 0.939942 0.743354 H\n0.474670 0.560058 0.243354 H\n0.974670 0.939942 0.256646 H\n0.025330 0.060058 0.743354 H\n0.525330 0.439942 0.756646 H\n0.474670 0.060058 0.256646 H\n0.956691 0.128812 0.316683 H\n0.958932 0.965945 0.700937 N\n0.958932 0.465945 0.799063 N\n0.458932 0.034055 0.700937 N\n0.541068 0.465945 0.200937 N\n0.458932 0.534055 0.799063 N\n0.041068 0.034055 0.299063 N\n0.041068 0.534055 0.200937 N\n0.541068 0.965945 0.299063 N\n0.750000 0.047848 0.000000 O\n0.250000 0.452152 0.500000 O\n0.250000 0.952152 0.000000 O\n0.750000 0.547848 0.500000 O\n0.983959 0.294737 0.556913 F\n0.483959 0.205263 0.943087 F\n0.516041 0.294737 0.443087 F\n0.016041 0.205263 0.056913 F\n0.016041 0.705263 0.443087 F\n0.516041 0.794737 0.056913 F\n0.672305 0.804944 0.822851 F\n0.983959 0.794737 0.943087 F\n0.750000 0.062131 0.500000 F\n0.250000 0.437869 0.000000 F\n0.250000 0.937869 0.500000 F\n0.750000 0.562131 0.000000 F\n0.327695 0.195056 0.177149 F\n0.672305 0.304944 0.677149 F\n0.172305 0.195056 0.822851 F\n0.827695 0.304944 0.322851 F\n0.172305 0.695056 0.677149 F\n0.827695 0.804944 0.177149 F\n0.327695 0.695056 0.322851 F\n0.483959 0.705263 0.556913 F\n",
"nsites": 76,
"nelements": 5,
"elements": [
"Fe",
"H",
"N",
"O",
"F"
],
"chemical_system": "F-Fe-H-N-O",
"density": 1.9557703881874215,
"density_atomic": 0.10919895723580926,
"volume": 695.977341943679,
"volume_molar": 5.514833577573009,
"formula_full": "Fe4 H40 N8 O4 F20",
"formula_reduced": "FeH10N2OF5",
"formula_anonymous": "ABC2D5E10",
"energy": -404.1421486100001,
"energy_per_atom": -5.31765985013158,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -380.2421486100001,
"band_gap": 3.3271,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 19.9989534,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:52.697000Z",
"spacegroup": 60
},
{
"id": "mp-1095594",
"created_at": "2022-09-04T14:48:16.536029Z",
"structure_string": "Tl4 Ag4 S4\n1.0\n4.466321 0.000000 0.000000\n0.000000 7.327898 0.000000\n0.000000 0.000000 8.667141\nTl Ag S\n4 4 4\ndirect\n0.250000 0.187813 0.005817 Tl\n0.250000 0.312187 0.505817 Tl\n0.750000 0.812187 0.994183 Tl\n0.750000 0.687813 0.494183 Tl\n0.250000 0.916665 0.686134 Ag\n0.250000 0.583335 0.186134 Ag\n0.750000 0.083335 0.313866 Ag\n0.750000 0.416665 0.813866 Ag\n0.250000 0.600101 0.817250 S\n0.250000 0.899899 0.317250 S\n0.750000 0.399899 0.182750 S\n0.750000 0.100101 0.682750 S\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Tl",
"Ag",
"S"
],
"chemical_system": "Ag-S-Tl",
"density": 8.062351217323005,
"density_atomic": 0.04230347419079995,
"volume": 283.66464526948306,
"volume_molar": 14.235570187069127,
"formula_full": "Tl4 Ag4 S4",
"formula_reduced": "TlAgS",
"formula_anonymous": "ABC",
"energy": -41.55468998,
"energy_per_atom": -3.4628908316666664,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -39.54268998,
"band_gap": 0.7244999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 7.4e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:49.368000Z",
"spacegroup": 62
},
{
"id": "mp-1102900",
"created_at": "2022-09-04T14:48:16.292972Z",
"structure_string": "Ag8 S4\n1.0\n4.553498 0.000000 -0.088023\n0.000000 7.021124 0.000000\n0.416492 0.000000 8.289812\nAg S\n8 4\ndirect\n0.744262 0.539734 0.231205 Ag\n0.244262 0.960266 0.731205 Ag\n0.255738 0.460266 0.768795 Ag\n0.755738 0.039734 0.268795 Ag\n0.231660 0.823727 0.071263 Ag\n0.731660 0.676273 0.571263 Ag\n0.768340 0.176273 0.928737 Ag\n0.268340 0.323727 0.428737 Ag\n0.423557 0.784082 0.345072 S\n0.923557 0.715918 0.845072 S\n0.576443 0.215918 0.654928 S\n0.076443 0.284082 0.154928 S\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Ag",
"S"
],
"chemical_system": "Ag-S",
"density": 6.2043284854890866,
"density_atomic": 0.04523381160131243,
"volume": 265.288278285437,
"volume_molar": 13.31336128177461,
"formula_full": "Ag8 S4",
"formula_reduced": "Ag2S",
"formula_anonymous": "AB2",
"energy": -41.3906974,
"energy_per_atom": -3.4492247833333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -39.3786974,
"band_gap": 1.1839999999999995,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.002394,
"is_theoretical": false,
"updated_at": "2021-11-28T01:40:04.230000Z",
"spacegroup": 14
},
{
"id": "mp-1095532",
"created_at": "2022-09-04T14:48:16.493807Z",
"structure_string": "V4 Si4 Ni4\n1.0\n3.541571 0.000000 0.000000\n0.000000 5.974888 0.000000\n0.000000 0.000000 6.922200\nV Si Ni\n4 4 4\ndirect\n0.250000 0.026745 0.333166 V\n0.250000 0.526745 0.166834 V\n0.750000 0.973255 0.666834 V\n0.750000 0.473255 0.833166 V\n0.250000 0.269307 0.629170 Si\n0.250000 0.769307 0.870830 Si\n0.750000 0.730693 0.370830 Si\n0.750000 0.230693 0.129170 Si\n0.250000 0.146704 0.939388 Ni\n0.250000 0.646704 0.560612 Ni\n0.750000 0.853296 0.060612 Ni\n0.750000 0.353296 0.439388 Ni\n",
"nsites": 12,
"nelements": 3,
"elements": [
"V",
"Si",
"Ni"
],
"chemical_system": "Ni-Si-V",
"density": 6.2450727169290845,
"density_atomic": 0.0819240438688372,
"volume": 146.47714435596407,
"volume_molar": 7.35088317862046,
"formula_full": "V4 Si4 Ni4",
"formula_reduced": "VSiNi",
"formula_anonymous": "ABC",
"energy": -87.92235493999999,
"energy_per_atom": -7.326862911666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -88.20635494,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006853,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:54.811000Z",
"spacegroup": 62
},
{
"id": "mp-27687",
"created_at": "2022-09-04T14:48:19.160369Z",
"structure_string": "Li8 P56\n1.0\n-6.814890 6.814890 7.416174\n6.814890 -6.814890 7.416174\n6.814890 6.814890 -7.416174\nLi P\n8 56\ndirect\n0.118757 0.118757 0.737515 Li\n0.868757 0.631243 0.500000 Li\n0.131243 0.368757 0.500000 Li\n0.381243 0.381243 0.262485 Li\n0.631243 0.131243 0.762485 Li\n0.881243 0.618757 0.000000 Li\n0.618757 0.881243 0.000000 Li\n0.368757 0.868757 0.237515 Li\n0.793929 0.767734 0.382791 P\n0.517734 0.634944 0.473805 P\n0.161139 0.043929 0.526195 P\n0.865056 0.982266 0.526195 P\n0.456071 0.338861 0.473805 P\n0.384944 0.411139 0.617209 P\n0.732266 0.706071 0.617209 P\n0.088861 0.115056 0.382791 P\n0.956071 0.482266 0.117209 P\n0.232266 0.615056 0.026195 P\n0.588861 0.206071 0.973805 P\n0.884944 0.267734 0.973805 P\n0.293929 0.911139 0.026195 P\n0.365056 0.838861 0.882791 P\n0.017734 0.543929 0.882791 P\n0.661139 0.134944 0.117209 P\n0.582941 0.709931 0.246429 P\n0.459931 0.713501 0.626990 P\n0.086512 0.832941 0.373010 P\n0.786499 0.040069 0.373010 P\n0.667059 0.413488 0.626990 P\n0.463501 0.336512 0.753571 P\n0.790069 0.917059 0.753571 P\n0.163488 0.036499 0.246429 P\n0.167059 0.540069 0.253571 P\n0.290069 0.536499 0.873010 P\n0.663488 0.417059 0.126990 P\n0.963501 0.209931 0.126990 P\n0.082941 0.836512 0.873010 P\n0.286499 0.913488 0.746429 P\n0.959931 0.332941 0.746429 P\n0.586512 0.213501 0.253571 P\n0.717491 0.970614 0.594170 P\n0.720614 0.626445 0.753123 P\n0.873321 0.967491 0.246877 P\n0.873555 0.779386 0.246877 P\n0.532509 0.626679 0.753123 P\n0.376445 0.123321 0.405830 P\n0.529386 0.782509 0.405830 P\n0.376679 0.123555 0.594170 P\n0.032509 0.279386 0.905830 P\n0.029386 0.623555 0.746877 P\n0.876679 0.282509 0.253123 P\n0.876445 0.470614 0.253123 P\n0.217491 0.623321 0.746877 P\n0.373555 0.126679 0.094170 P\n0.220614 0.467491 0.094170 P\n0.373321 0.126445 0.905830 P\n0.625000 0.915130 0.790130 P\n0.665130 0.375000 0.790130 P\n0.584870 0.875000 0.209870 P\n0.125000 0.834870 0.209870 P\n0.125000 0.334870 0.709870 P\n0.084870 0.875000 0.709870 P\n0.165130 0.375000 0.290130 P\n0.625000 0.415130 0.290130 P\n",
"nsites": 64,
"nelements": 2,
"elements": [
"Li",
"P"
],
"chemical_system": "Li-P",
"density": 2.157539526511367,
"density_atomic": 0.04645392040076884,
"volume": 1377.7093396608302,
"volume_molar": 12.963686827819016,
"formula_full": "Li8 P56",
"formula_reduced": "LiP7",
"formula_anonymous": "AB7",
"energy": -328.58948842,
"energy_per_atom": -5.1342107565625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -328.58948842,
"band_gap": 1.5357999999999996,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 6e-07,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:07.663000Z",
"spacegroup": 142
},
{
"id": "mp-24071",
"created_at": "2022-09-04T14:48:16.320052Z",
"structure_string": "Mn2 H12 S8 O32\n1.0\n15.473892 0.000000 0.000000\n0.000000 5.277104 0.000000\n0.000000 2.019716 8.135681\nMn H S O\n2 12 8 32\ndirect\n0.000000 0.000000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.732401 0.824506 0.297987 H\n0.232401 0.175494 0.202013 H\n0.267599 0.175494 0.702013 H\n0.767599 0.824506 0.797987 H\n0.737329 0.430928 0.159871 H\n0.237329 0.569072 0.340129 H\n0.262671 0.569072 0.840129 H\n0.762671 0.430928 0.659871 H\n0.023222 0.717099 0.611498 H\n0.523222 0.282901 0.888502 H\n0.976778 0.282901 0.388502 H\n0.476778 0.717099 0.111498 H\n0.831939 0.126323 0.249265 S\n0.331939 0.873677 0.250735 S\n0.168061 0.873677 0.750735 S\n0.668061 0.126323 0.749265 S\n0.913941 0.578930 0.766219 S\n0.413941 0.421070 0.733781 S\n0.086059 0.421070 0.233781 S\n0.586059 0.578930 0.266219 S\n0.179502 0.379073 0.272706 O\n0.820498 0.620927 0.727294 O\n0.559510 0.712042 0.392101 O\n0.059510 0.287958 0.107899 O\n0.440490 0.287958 0.607899 O\n0.940490 0.712042 0.892101 O\n0.563676 0.301459 0.307163 O\n0.063676 0.698541 0.192837 O\n0.436324 0.698541 0.692837 O\n0.320498 0.379073 0.772706 O\n0.541893 0.712908 0.099060 O\n0.041893 0.287092 0.400940 O\n0.458107 0.287092 0.900940 O\n0.958107 0.712908 0.599060 O\n0.613367 0.979717 0.663281 O\n0.113367 0.020283 0.836719 O\n0.386633 0.020283 0.336719 O\n0.886633 0.979717 0.163281 O\n0.626824 0.268161 0.855950 O\n0.126824 0.731839 0.644050 O\n0.373176 0.731839 0.144050 O\n0.873176 0.268161 0.355950 O\n0.721209 0.313238 0.613680 O\n0.221209 0.686762 0.886320 O\n0.278791 0.686762 0.386320 O\n0.778791 0.313238 0.113680 O\n0.733997 0.941851 0.857906 O\n0.233997 0.058149 0.642094 O\n0.266003 0.058149 0.142094 O\n0.766003 0.941851 0.357906 O\n0.936324 0.301459 0.807163 O\n0.679502 0.620927 0.227294 O\n",
"nsites": 54,
"nelements": 4,
"elements": [
"Mn",
"H",
"S",
"O"
],
"chemical_system": "H-Mn-O-S",
"density": 2.225770193565278,
"density_atomic": 0.0812839188588579,
"volume": 664.3380481416757,
"volume_molar": 7.40877266320894,
"formula_full": "Mn2 H12 S8 O32",
"formula_reduced": "MnH6(SO4)4",
"formula_anonymous": "AB4C6D16",
"energy": -340.43910831,
"energy_per_atom": -6.304427931666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -315.11910831,
"band_gap": 5.099500000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.2206769,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:50.419000Z",
"spacegroup": 14
},
{
"id": "mp-11826",
"created_at": "2022-09-04T14:48:16.326247Z",
"structure_string": "Ca1 Pd5\n1.0\n2.673066 -4.629887 0.000000\n2.673066 4.629887 0.000000\n0.000000 0.000000 4.493409\nCa Pd\n1 5\ndirect\n0.000000 0.000000 0.000000 Ca\n0.333333 0.666667 0.000000 Pd\n0.666667 0.333333 0.000000 Pd\n0.500000 0.000000 0.500000 Pd\n0.500000 0.500000 0.500000 Pd\n0.000000 0.500000 0.500000 Pd\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Ca",
"Pd"
],
"chemical_system": "Ca-Pd",
"density": 8.54268185794521,
"density_atomic": 0.05394674311234205,
"volume": 111.22080136525067,
"volume_molar": 11.163122021025663,
"formula_full": "Ca1 Pd5",
"formula_reduced": "CaPd5",
"formula_anonymous": "AB5",
"energy": -30.10796291,
"energy_per_atom": -5.017993818333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -30.10796291,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0065276,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:44.193000Z",
"spacegroup": 191
},
{
"id": "mp-1203084",
"created_at": "2022-09-04T14:48:19.248425Z",
"structure_string": "C24 I12 N16\n1.0\n11.173228 0.000000 0.000000\n0.000000 9.389869 0.000000\n0.000000 0.695571 10.870697\nC I N\n24 12 16\ndirect\n0.354478 0.616104 0.910911 C\n0.854478 0.383896 0.589089 C\n0.645522 0.383896 0.089089 C\n0.145522 0.616104 0.410911 C\n0.418155 0.843610 0.901935 C\n0.918155 0.156390 0.598065 C\n0.581845 0.156390 0.098065 C\n0.081845 0.843610 0.401935 C\n0.352312 0.869035 0.111415 C\n0.852312 0.130965 0.388585 C\n0.647688 0.130965 0.888585 C\n0.147688 0.869035 0.611415 C\n0.214573 0.794651 0.963346 C\n0.714573 0.205349 0.536654 C\n0.785427 0.205349 0.036654 C\n0.285427 0.794651 0.463346 C\n0.287337 0.630391 0.116475 C\n0.787337 0.369609 0.383525 C\n0.712663 0.369609 0.883525 C\n0.212663 0.630391 0.616475 C\n0.482908 0.691295 0.064103 C\n0.982908 0.308705 0.435897 C\n0.517092 0.308705 0.935897 C\n0.017092 0.691295 0.564103 C\n0.066289 0.105763 0.136200 I\n0.566289 0.894237 0.363800 I\n0.933711 0.894237 0.863800 I\n0.433711 0.105763 0.636200 I\n0.261431 0.242985 0.253104 I\n0.761431 0.757015 0.246896 I\n0.738569 0.757015 0.746896 I\n0.238569 0.242985 0.753104 I\n0.446096 0.406672 0.366270 I\n0.946096 0.593328 0.133730 I\n0.553904 0.593328 0.633730 I\n0.053904 0.406672 0.866270 I\n0.385030 0.598711 0.039057 N\n0.885030 0.401289 0.460943 N\n0.614970 0.401289 0.960943 N\n0.114970 0.598711 0.539057 N\n0.315515 0.758766 0.889180 N\n0.815515 0.241234 0.610820 N\n0.684485 0.241234 0.110820 N\n0.184485 0.758766 0.389180 N\n0.447023 0.833743 0.030555 N\n0.947023 0.166257 0.469445 N\n0.552977 0.166257 0.969445 N\n0.052977 0.833743 0.530555 N\n0.257256 0.775777 0.084375 N\n0.757256 0.224223 0.415625 N\n0.742744 0.224223 0.915625 N\n0.242744 0.775777 0.584375 N\n",
"nsites": 52,
"nelements": 3,
"elements": [
"C",
"I",
"N"
],
"chemical_system": "C-I-N",
"density": 2.963223235555073,
"density_atomic": 0.04559400667179114,
"volume": 1140.5007762165421,
"volume_molar": 13.208185021663994,
"formula_full": "C24 I12 N16",
"formula_reduced": "C6I3N4",
"formula_anonymous": "A3B4C6",
"energy": -295.25291250000004,
"energy_per_atom": -5.677940625000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -284.9289125,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9977202,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:56.603000Z",
"spacegroup": 14
},
{
"id": "mp-1201958",
"created_at": "2022-09-04T14:48:16.381710Z",
"structure_string": "Mo32 O92\n1.0\n13.707396 0.000000 0.000000\n0.000000 8.187885 0.000000\n-4.847202 0.000000 16.570447\nMo O\n32 92\ndirect\n0.934055 0.712390 0.083467 Mo\n0.934055 0.287610 0.583467 Mo\n0.067544 0.710092 0.419013 Mo\n0.067544 0.289908 0.919013 Mo\n0.933998 0.215495 0.085174 Mo\n0.933998 0.784505 0.585174 Mo\n0.065851 0.205860 0.420994 Mo\n0.065851 0.794140 0.920994 Mo\n0.817694 0.789308 0.255415 Mo\n0.817694 0.210692 0.755415 Mo\n0.184674 0.790299 0.244921 Mo\n0.184674 0.209701 0.744921 Mo\n0.814467 0.292086 0.257074 Mo\n0.814467 0.707914 0.757074 Mo\n0.185740 0.287654 0.247410 Mo\n0.185740 0.712346 0.747410 Mo\n0.684755 0.710300 0.420074 Mo\n0.684755 0.289700 0.920074 Mo\n0.320010 0.709047 0.081837 Mo\n0.320010 0.290953 0.581837 Mo\n0.684916 0.204166 0.422531 Mo\n0.684916 0.795834 0.922531 Mo\n0.316690 0.205852 0.081416 Mo\n0.316690 0.794148 0.581416 Mo\n0.556036 0.792661 0.099253 Mo\n0.556036 0.207339 0.599253 Mo\n0.446888 0.794453 0.404733 Mo\n0.446888 0.205547 0.904733 Mo\n0.555746 0.293323 0.098561 Mo\n0.555746 0.706677 0.598561 Mo\n0.447380 0.294337 0.403637 Mo\n0.447380 0.705663 0.903637 Mo\n0.926089 0.004389 0.093511 O\n0.926089 0.995611 0.593511 O\n0.076356 0.994684 0.410536 O\n0.076356 0.005316 0.910536 O\n0.941885 0.502383 0.074974 O\n0.941885 0.497617 0.574974 O\n0.055676 0.499934 0.423533 O\n0.055676 0.500066 0.923533 O\n0.804988 0.502733 0.265438 O\n0.804988 0.497267 0.765438 O\n0.200787 0.497524 0.239608 O\n0.200787 0.502476 0.739608 O\n0.813263 0.001336 0.246602 O\n0.813263 0.998664 0.746602 O\n0.183899 0.003142 0.255063 O\n0.183899 0.996858 0.755063 O\n0.679967 0.992916 0.430708 O\n0.679967 0.007084 0.930708 O\n0.320513 0.994416 0.069948 O\n0.320513 0.005584 0.569948 O\n0.682643 0.497912 0.416529 O\n0.682643 0.502088 0.916529 O\n0.319268 0.497388 0.086525 O\n0.319268 0.502612 0.586525 O\n0.553723 0.505750 0.097602 O\n0.553723 0.494250 0.597602 O\n0.448610 0.506749 0.404291 O\n0.448610 0.493251 0.904291 O\n0.556027 0.005175 0.091776 O\n0.556027 0.994825 0.591776 O\n0.449330 0.006962 0.411872 O\n0.449330 0.993038 0.911872 O\n0.997930 0.768764 0.502835 O\n0.997930 0.231236 0.002835 O\n0.999458 0.215673 0.500334 O\n0.999458 0.784327 0.000334 O\n0.935101 0.760565 0.336136 O\n0.935101 0.239435 0.836136 O\n0.062512 0.756799 0.168193 O\n0.062512 0.243201 0.668193 O\n0.942203 0.245683 0.337094 O\n0.942203 0.754317 0.837094 O\n0.067777 0.253786 0.164944 O\n0.067777 0.746214 0.664944 O\n0.866740 0.729859 0.171095 O\n0.866740 0.270141 0.671095 O\n0.134919 0.728521 0.332363 O\n0.134919 0.271479 0.832363 O\n0.874912 0.276713 0.168789 O\n0.874912 0.723287 0.668789 O\n0.131089 0.274486 0.331271 O\n0.131089 0.725514 0.831271 O\n0.797871 0.751399 0.006715 O\n0.797871 0.248601 0.506715 O\n0.201885 0.742715 0.499729 O\n0.201885 0.257285 0.999729 O\n0.800034 0.257312 0.006262 O\n0.800034 0.742688 0.506262 O\n0.193608 0.253854 0.492231 O\n0.193608 0.746146 0.992231 O\n0.738033 0.760624 0.337086 O\n0.738033 0.239376 0.837086 O\n0.258900 0.767007 0.168519 O\n0.258900 0.232993 0.668519 O\n0.740843 0.225048 0.339319 O\n0.740843 0.774952 0.839319 O\n0.266704 0.222949 0.168036 O\n0.266704 0.777051 0.668036 O\n0.674493 0.755596 0.175685 O\n0.674493 0.244404 0.675685 O\n0.327970 0.759957 0.329888 O\n0.327970 0.240043 0.829888 O\n0.675244 0.255199 0.174013 O\n0.675244 0.744801 0.674013 O\n0.326851 0.252870 0.329698 O\n0.326851 0.747130 0.829698 O\n0.590807 0.743031 0.496681 O\n0.590807 0.256969 0.996681 O\n0.413502 0.740970 0.006280 O\n0.413502 0.259030 0.506280 O\n0.589797 0.256660 0.496701 O\n0.589797 0.743340 0.996701 O\n0.412426 0.255656 0.005625 O\n0.412426 0.744344 0.505625 O\n0.544758 0.758418 0.348800 O\n0.544758 0.241582 0.848800 O\n0.459844 0.761758 0.155877 O\n0.459844 0.238242 0.655877 O\n0.544396 0.249822 0.348575 O\n0.544396 0.750178 0.848575 O\n0.457927 0.249237 0.153101 O\n0.457927 0.750763 0.653101 O\n",
"nsites": 124,
"nelements": 2,
"elements": [
"Mo",
"O"
],
"chemical_system": "Mo-O",
"density": 4.05543720255008,
"density_atomic": 0.06667465349389104,
"volume": 1859.7771942131099,
"volume_molar": 9.032129069184844,
"formula_full": "Mo32 O92",
"formula_reduced": "Mo8O23",
"formula_anonymous": "A8B23",
"energy": -1041.6070492899998,
"energy_per_atom": -8.400056849112902,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -875.93904929,
"band_gap": 0.5988,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.18499,
"is_theoretical": false,
"updated_at": "2021-11-28T01:40:08.251000Z",
"spacegroup": 7
},
{
"id": "mp-760911",
"created_at": "2022-09-04T14:48:16.493559Z",
"structure_string": "Na4 V4 P4 O20\n1.0\n0.000000 6.487828 -0.000004\n-0.000034 -0.000005 7.835412\n7.449181 0.000000 -0.000036\nNa V P O\n4 4 4 20\ndirect\n0.999983 0.499998 0.000015 Na\n0.500019 0.499999 0.000015 Na\n0.999967 0.000009 0.499987 Na\n0.500030 0.000011 0.499986 Na\n0.249999 0.712960 0.331222 V\n0.250001 0.787065 0.831237 V\n0.750000 0.213043 0.168515 V\n0.750001 0.286956 0.668548 V\n0.250000 0.105684 0.124227 P\n0.750000 0.605701 0.375818 P\n0.250000 0.394315 0.624260 P\n0.750001 0.894278 0.875781 P\n0.750000 0.991581 0.056432 O\n0.249999 0.491634 0.443618 O\n0.750000 0.508391 0.556447 O\n0.250001 0.008351 0.943639 O\n0.250000 0.679414 0.103794 O\n0.750000 0.179562 0.395944 O\n0.250000 0.820579 0.603914 O\n0.750000 0.320445 0.895953 O\n0.750000 0.477407 0.215779 O\n0.249999 0.977346 0.284234 O\n0.749999 0.022621 0.715761 O\n0.250000 0.522664 0.784230 O\n0.059007 0.225016 0.135853 O\n0.440994 0.225015 0.135854 O\n0.558936 0.724979 0.364323 O\n0.941063 0.724979 0.364324 O\n0.059000 0.274992 0.635891 O\n0.441000 0.274992 0.635890 O\n0.558960 0.775006 0.864256 O\n0.941042 0.775006 0.864255 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Na",
"V",
"P",
"O"
],
"chemical_system": "Na-O-P-V",
"density": 3.243254871293068,
"density_atomic": 0.08450458754627978,
"volume": 378.6776662565791,
"volume_molar": 7.126406902704442,
"formula_full": "Na4 V4 P4 O20",
"formula_reduced": "NaVPO5",
"formula_anonymous": "ABCD5",
"energy": -245.58991058,
"energy_per_atom": -7.674684705625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -225.04991058,
"band_gap": 1.4314999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.1e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:46.429000Z",
"spacegroup": 62
}
]
}