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_magnetic&page=10389",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_magnetic&page=10387",
"results": [
{
"id": "mp-1246514",
"created_at": "2022-09-04T14:42:59.127900Z",
"structure_string": "Y8 S6 N4\n1.0\n6.595966 0.000000 0.000000\n0.000000 14.706708 0.000000\n0.000000 0.000000 3.827462\nY S N\n8 6 4\ndirect\n0.713439 0.936493 0.500000 Y\n0.286561 0.063507 0.500000 Y\n0.213439 0.563507 0.000000 Y\n0.786561 0.436493 0.000000 Y\n0.785265 0.655477 0.500000 Y\n0.214735 0.344523 0.500000 Y\n0.285265 0.844523 0.000000 Y\n0.714735 0.155477 0.000000 Y\n0.500000 0.500000 0.500000 S\n0.000000 0.000000 0.000000 S\n0.797829 0.297591 0.500000 S\n0.202171 0.702409 0.500000 S\n0.297829 0.202409 0.000000 S\n0.702171 0.797591 0.000000 S\n0.623537 0.083885 0.500000 N\n0.376463 0.916115 0.500000 N\n0.123537 0.416115 0.000000 N\n0.876463 0.583885 0.000000 N\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Y",
"S",
"N"
],
"chemical_system": "N-S-Y",
"density": 4.29203598239272,
"density_atomic": 0.04848057247914266,
"volume": 371.28274439712874,
"volume_molar": 12.421760825103393,
"formula_full": "Y8 S6 N4",
"formula_reduced": "Y4S3N2",
"formula_anonymous": "A2B3C4",
"energy": -148.39859844,
"energy_per_atom": -8.24436658,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -143.93659844,
"band_gap": 1.2754999999999996,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010099,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:08.384000Z",
"spacegroup": 58
},
{
"id": "mp-972839",
"created_at": "2022-09-04T14:42:59.659872Z",
"structure_string": "Si1 B1 O3\n1.0\n3.502656 0.000000 0.000000\n0.000000 3.502656 0.000000\n0.000000 0.000000 3.502656\nSi B O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Si\n0.500000 0.500000 0.500000 B\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.000000 0.000000 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Si",
"B",
"O"
],
"chemical_system": "B-O-Si",
"density": 3.35776211805348,
"density_atomic": 0.11635298885030797,
"volume": 42.97268208926432,
"volume_molar": 5.1757508075256125,
"formula_full": "Si1 B1 O3",
"formula_reduced": "SiBO3",
"formula_anonymous": "ABC3",
"energy": -31.9464938,
"energy_per_atom": -6.38929876,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -29.8854938,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0613221,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:02.683000Z",
"spacegroup": 221
},
{
"id": "mp-1215075",
"created_at": "2022-09-04T14:42:59.135432Z",
"structure_string": "Ag4 H8 C28 O12 F20\n1.0\n3.856273 0.000000 0.000000\n0.000000 14.400263 0.000000\n0.000000 6.461274 17.317404\nAg H C O F\n4 8 28 12 20\ndirect\n0.856354 0.669035 0.518633 Ag\n0.143646 0.330965 0.481367 Ag\n0.356354 0.830965 0.481367 Ag\n0.643646 0.169035 0.518633 Ag\n0.897012 0.959830 0.373384 H\n0.102988 0.040170 0.626616 H\n0.397012 0.540170 0.626616 H\n0.602988 0.459830 0.373384 H\n0.815753 0.035858 0.413949 H\n0.184247 0.964142 0.586051 H\n0.315753 0.464142 0.586051 H\n0.684247 0.535858 0.413949 H\n0.443135 0.221285 0.156288 C\n0.556865 0.778715 0.843712 C\n0.943135 0.278715 0.843712 C\n0.056865 0.721285 0.156288 C\n0.863111 0.888573 0.132985 C\n0.136889 0.111427 0.867015 C\n0.363111 0.611427 0.867015 C\n0.636889 0.388573 0.132985 C\n0.941018 0.812465 0.105251 C\n0.058982 0.187535 0.894749 C\n0.441018 0.687535 0.894749 C\n0.558982 0.312465 0.105251 C\n0.904187 0.873284 0.211227 C\n0.095813 0.126716 0.788773 C\n0.404187 0.626716 0.788773 C\n0.595813 0.373284 0.211227 C\n0.553162 0.734000 0.651233 C\n0.446838 0.266000 0.348767 C\n0.053162 0.766000 0.348767 C\n0.946838 0.234000 0.651233 C\n0.589349 0.792655 0.765569 C\n0.410651 0.207345 0.234431 C\n0.089349 0.707345 0.234431 C\n0.910651 0.292655 0.765569 C\n0.484805 0.282294 0.263854 C\n0.515195 0.717706 0.736146 C\n0.984805 0.217706 0.736146 C\n0.015195 0.782294 0.263854 C\n0.918225 0.687491 0.395808 O\n0.081775 0.312509 0.604192 O\n0.418225 0.812509 0.604192 O\n0.581775 0.187491 0.395808 O\n0.846377 0.965005 0.423621 O\n0.153623 0.034995 0.576379 O\n0.346377 0.534995 0.576379 O\n0.653623 0.465005 0.423621 O\n0.714997 0.666589 0.635627 O\n0.285003 0.333411 0.364373 O\n0.214997 0.833411 0.364373 O\n0.785003 0.166589 0.635627 O\n0.822909 0.948709 0.235308 F\n0.177091 0.051291 0.764692 F\n0.322909 0.551291 0.764692 F\n0.677091 0.448709 0.235308 F\n0.137398 0.648451 0.129556 F\n0.862602 0.351549 0.870444 F\n0.637398 0.851549 0.870444 F\n0.362602 0.148451 0.129556 F\n0.705685 0.881739 0.718144 F\n0.294315 0.118261 0.281856 F\n0.205685 0.618261 0.281856 F\n0.794315 0.381739 0.718144 F\n0.903692 0.826605 0.029974 F\n0.096308 0.173395 0.970026 F\n0.403692 0.673395 0.970026 F\n0.596308 0.326605 0.029974 F\n0.745221 0.975750 0.083861 F\n0.254779 0.024250 0.916139 F\n0.245221 0.524250 0.916139 F\n0.754779 0.475750 0.083861 F\n",
"nsites": 72,
"nelements": 5,
"elements": [
"Ag",
"H",
"C",
"O",
"F"
],
"chemical_system": "Ag-C-F-H-O",
"density": 2.327300853939073,
"density_atomic": 0.07487063423246411,
"volume": 961.6587429518609,
"volume_molar": 8.043394879362172,
"formula_full": "Ag4 H8 C28 O12 F20",
"formula_reduced": "AgH2C7O3F5",
"formula_anonymous": "AB2C3D5E7",
"energy": -469.73666569,
"energy_per_atom": -6.524120356805556,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -450.82066569,
"band_gap": 2.8293,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0054873,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:58.854000Z",
"spacegroup": 14
},
{
"id": "mp-1030814",
"created_at": "2022-09-04T14:42:59.143044Z",
"structure_string": "Hf1 Mg6 Si1 O8\n1.0\n10.367179 0.000000 0.000000\n0.000000 4.211618 0.000000\n0.000000 0.000000 4.211618\nHf Mg Si O\n1 6 1 8\ndirect\n0.500000 -0.000000 0.000000 Hf\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.215462 0.000000 0.500000 Mg\n0.784538 -0.000000 0.500000 Mg\n0.215462 0.500000 0.000000 Mg\n0.784538 0.500000 -0.000000 Mg\n0.000000 -0.000000 0.000000 Si\n0.301154 0.000000 0.000000 O\n0.698846 -0.000000 -0.000000 O\n0.216910 0.500000 0.500000 O\n0.783090 0.500000 0.500000 O\n0.000000 -0.000000 0.500000 O\n0.500000 -0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Hf",
"Mg",
"Si",
"O"
],
"chemical_system": "Hf-Mg-O-Si",
"density": 4.338046326470633,
"density_atomic": 0.08700845143792695,
"volume": 183.89018233952393,
"volume_molar": 6.921328515191745,
"formula_full": "Hf1 Mg6 Si1 O8",
"formula_reduced": "HfMg6SiO8",
"formula_anonymous": "ABC6D8",
"energy": -106.00835751,
"energy_per_atom": -6.625522344375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -100.51235751,
"band_gap": 2.0116,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0169383,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:58.940000Z",
"spacegroup": 123
},
{
"id": "mp-1189942",
"created_at": "2022-09-04T14:42:59.146427Z",
"structure_string": "Li4 H4 Se2 O10\n1.0\n0.000000 -5.106908 0.000000\n-5.442458 0.000000 1.679802\n-0.055846 0.000000 -8.574411\nLi H Se O\n4 4 2 10\ndirect\n0.006340 0.688081 0.008446 Li\n0.506340 0.311919 0.991554 Li\n0.995567 0.449567 0.606372 Li\n0.495567 0.550433 0.393628 Li\n0.885348 0.053387 0.675401 H\n0.385348 0.946613 0.324599 H\n0.921448 0.005429 0.489130 H\n0.421448 0.994571 0.510870 H\n0.506198 0.716236 0.791700 Se\n0.006198 0.283764 0.208300 Se\n0.585141 0.008873 0.815697 O\n0.085141 0.991127 0.184303 O\n0.622888 0.549232 0.611560 O\n0.122888 0.450768 0.388440 O\n0.638512 0.614081 0.938444 O\n0.138512 0.385919 0.061556 O\n0.181376 0.675067 0.795065 O\n0.681376 0.324933 0.204935 O\n0.996942 0.097474 0.593998 O\n0.496942 0.902526 0.406002 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Li",
"H",
"Se",
"O"
],
"chemical_system": "H-Li-O-Se",
"density": 2.431796716704811,
"density_atomic": 0.08375300782433458,
"volume": 238.79739390313534,
"volume_molar": 7.1903575960292345,
"formula_full": "Li4 H4 Se2 O10",
"formula_reduced": "Li2H2SeO5",
"formula_anonymous": "AB2C2D5",
"energy": -110.93640536,
"energy_per_atom": -5.546820267999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -104.06640536,
"band_gap": 4.007,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.001092,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:00.708000Z",
"spacegroup": 4
},
{
"id": "mp-1113227",
"created_at": "2022-09-04T14:42:59.148141Z",
"structure_string": "Cs2 Ag1 Sb1 F6\n1.0\n6.666980 -0.000000 -0.000000\n3.333491 5.773774 -0.000000\n3.333491 1.924591 5.443567\nCs Ag Sb F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Cs\n0.750000 0.750000 0.750000 Cs\n0.500000 0.500000 0.500000 Ag\n0.000000 0.000000 0.000000 Sb\n0.234569 0.765431 0.234569 F\n0.765431 0.765431 0.234569 F\n0.765431 0.234569 0.765431 F\n0.765431 0.234569 0.234569 F\n0.234569 0.765431 0.765431 F\n0.234569 0.234569 0.765431 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Cs",
"Ag",
"Sb",
"F"
],
"chemical_system": "Ag-Cs-F-Sb",
"density": 4.82947676784753,
"density_atomic": 0.047722973380103874,
"volume": 209.54268545574504,
"volume_molar": 12.618955470429015,
"formula_full": "Cs2 Ag1 Sb1 F6",
"formula_reduced": "Cs2AgSbF6",
"formula_anonymous": "ABC2D6",
"energy": -45.56818334,
"energy_per_atom": -4.556818334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -42.79618334,
"band_gap": 2.3185,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004114,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:01.230000Z",
"spacegroup": 225
},
{
"id": "mp-863755",
"created_at": "2022-09-04T14:42:59.221760Z",
"structure_string": "K2 Y2 Ge2 S8\n1.0\n6.711878 0.000000 0.000000\n0.000000 6.542131 0.000000\n0.000000 2.591534 8.309915\nK Y Ge S\n2 2 2 8\ndirect\n0.990871 0.733173 0.065379 K\n0.490871 0.266827 0.934621 K\n0.509110 0.228417 0.449097 Y\n0.009110 0.771583 0.550903 Y\n0.474144 0.774783 0.325483 Ge\n0.974144 0.225217 0.674517 Ge\n0.472139 0.569407 0.166304 S\n0.236327 0.025031 0.280636 S\n0.744915 0.982282 0.298570 S\n0.905495 0.434034 0.426912 S\n0.405495 0.565966 0.573088 S\n0.244915 0.017718 0.701430 S\n0.736327 0.974969 0.719364 S\n0.972139 0.430593 0.833696 S\n",
"nsites": 14,
"nelements": 4,
"elements": [
"K",
"Y",
"Ge",
"S"
],
"chemical_system": "Ge-K-S-Y",
"density": 2.993564188900987,
"density_atomic": 0.03836791189202345,
"volume": 364.88824409833336,
"volume_molar": 15.695774054495734,
"formula_full": "K2 Y2 Ge2 S8",
"formula_reduced": "KYGeS4",
"formula_anonymous": "ABCD4",
"energy": -79.0065117,
"energy_per_atom": -5.643322264285715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -74.9825117,
"band_gap": 2.4131,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004383,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:02.122000Z",
"spacegroup": 4
},
{
"id": "mp-1195802",
"created_at": "2022-09-04T14:42:59.157643Z",
"structure_string": "Sm8 Ge6 S24\n1.0\n6.173332 -9.656237 0.000000\n6.173332 9.656237 0.000000\n-8.930816 0.000000 7.182859\nSm Ge S\n8 6 24\ndirect\n0.499858 0.499858 0.499858 Sm\n0.999858 0.999858 0.999858 Sm\n0.711382 0.934706 0.474239 Sm\n0.474239 0.711382 0.934706 Sm\n0.934706 0.474239 0.711382 Sm\n0.974239 0.434706 0.211382 Sm\n0.211382 0.974239 0.434706 Sm\n0.434706 0.211382 0.974239 Sm\n0.855883 0.643667 0.469107 Ge\n0.469107 0.855883 0.643667 Ge\n0.643667 0.469107 0.855883 Ge\n0.969107 0.143667 0.355883 Ge\n0.355883 0.969107 0.143667 Ge\n0.143667 0.355883 0.969107 Ge\n0.812072 0.884050 0.282061 S\n0.282061 0.812072 0.884050 S\n0.884050 0.282061 0.812072 S\n0.782061 0.384050 0.312072 S\n0.312072 0.782061 0.384050 S\n0.384050 0.312072 0.782061 S\n0.872231 0.686325 0.689708 S\n0.689708 0.872231 0.686325 S\n0.686325 0.689708 0.872231 S\n0.189708 0.186325 0.372231 S\n0.372231 0.189708 0.186325 S\n0.186325 0.372231 0.189708 S\n0.610278 0.585039 0.295818 S\n0.295818 0.610278 0.585039 S\n0.585039 0.295818 0.610278 S\n0.795818 0.085039 0.110278 S\n0.110278 0.795818 0.085039 S\n0.085039 0.110278 0.795818 S\n0.087337 0.355593 0.633646 S\n0.633646 0.087337 0.355593 S\n0.355593 0.633646 0.087337 S\n0.133646 0.855593 0.587337 S\n0.587337 0.133646 0.855593 S\n0.855593 0.587337 0.133646 S\n",
"nsites": 38,
"nelements": 3,
"elements": [
"Sm",
"Ge",
"S"
],
"chemical_system": "Ge-S-Sm",
"density": 4.669831273430527,
"density_atomic": 0.0443740133216716,
"volume": 856.3570692723746,
"volume_molar": 13.571323189419239,
"formula_full": "Sm8 Ge6 S24",
"formula_reduced": "Sm4(GeS4)3",
"formula_anonymous": "A3B4C12",
"energy": -223.65429684,
"energy_per_atom": -5.885639390526316,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -211.58229684,
"band_gap": 1.9946,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0025965,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:01.158000Z",
"spacegroup": 161
},
{
"id": "mp-11440",
"created_at": "2022-09-04T14:42:59.166075Z",
"structure_string": "Hf4 Ga8\n1.0\n-2.033715 2.033715 12.809681\n2.033715 -2.033715 12.809681\n2.033715 2.033715 -12.809681\nHf Ga\n4 8\ndirect\n0.825585 0.325585 0.500000 Hf\n0.075585 0.075585 0.000000 Hf\n0.924415 0.924415 0.000000 Hf\n0.674415 0.174415 0.500000 Hf\n0.000652 0.500652 0.500000 Ga\n0.250652 0.250652 0.000000 Ga\n0.749348 0.749348 0.000000 Ga\n0.499348 0.999348 0.500000 Ga\n0.161631 0.661631 0.500000 Ga\n0.411631 0.411631 0.000000 Ga\n0.588369 0.588369 0.000000 Ga\n0.338369 0.838369 0.500000 Ga\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Hf",
"Ga"
],
"chemical_system": "Ga-Hf",
"density": 9.964839432840193,
"density_atomic": 0.056624288287045445,
"volume": 211.92319343897822,
"volume_molar": 10.63526084331863,
"formula_full": "Hf4 Ga8",
"formula_reduced": "HfGa2",
"formula_anonymous": "AB2",
"energy": -69.50552736,
"energy_per_atom": -5.79212728,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -69.50552736,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0269214,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:09.923000Z",
"spacegroup": 141
},
{
"id": "mp-1113993",
"created_at": "2022-09-04T14:42:59.168721Z",
"structure_string": "Rb3 Tl1 Cl6\n1.0\n0.000000 5.715160 5.715160\n5.715160 0.000000 5.715160\n5.715160 5.715160 0.000000\nRb Tl Cl\n3 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Tl\n0.771113 0.228887 0.228887 Cl\n0.228887 0.228887 0.771113 Cl\n0.228887 0.771113 0.771113 Cl\n0.228887 0.771113 0.228887 Cl\n0.771113 0.228887 0.771113 Cl\n0.771113 0.771113 0.228887 Cl\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Rb",
"Tl",
"Cl"
],
"chemical_system": "Cl-Rb-Tl",
"density": 2.9955360651290257,
"density_atomic": 0.026784578997143746,
"volume": 373.34915740383224,
"volume_molar": 22.483611785132737,
"formula_full": "Rb3 Tl1 Cl6",
"formula_reduced": "Rb3TlCl6",
"formula_anonymous": "AB3C6",
"energy": -34.34492133,
"energy_per_atom": -3.434492133,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -30.66092133,
"band_gap": 2.5212000000000003,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0009733,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:00.120000Z",
"spacegroup": 225
},
{
"id": "mp-1224705",
"created_at": "2022-09-04T14:42:59.172995Z",
"structure_string": "Ho18 Al10 Se42\n1.0\n8.149276 -8.723975 0.000000\n8.149276 8.723975 0.000000\n-1.189926 0.000000 11.878658\nHo Al Se\n18 10 42\ndirect\n0.119598 0.887243 0.261550 Ho\n0.776141 0.546125 0.927149 Ho\n0.450586 0.232078 0.603295 Ho\n0.232078 0.603295 0.450586 Ho\n0.887243 0.261550 0.119598 Ho\n0.546125 0.927149 0.776141 Ho\n0.927149 0.776141 0.546125 Ho\n0.603295 0.450586 0.232078 Ho\n0.261550 0.119598 0.887243 Ho\n0.565134 0.791038 0.416629 Ho\n0.223129 0.453384 0.071947 Ho\n0.901415 0.126485 0.755224 Ho\n0.453384 0.071947 0.223129 Ho\n0.126485 0.755224 0.901415 Ho\n0.791038 0.416629 0.565134 Ho\n0.755224 0.901415 0.126485 Ho\n0.416629 0.565134 0.791038 Ho\n0.071947 0.223129 0.453384 Ho\n0.613435 0.280521 0.951531 Al\n0.280521 0.951531 0.613435 Al\n0.951531 0.613435 0.280521 Al\n0.777651 0.117557 0.450863 Al\n0.450863 0.777651 0.117557 Al\n0.117557 0.450863 0.777651 Al\n0.141116 0.141116 0.141116 Al\n0.826860 0.826860 0.826860 Al\n0.327171 0.327171 0.327171 Al\n0.641058 0.641058 0.641058 Al\n0.489977 0.157169 0.826106 Se\n0.157169 0.826106 0.489977 Se\n0.826106 0.489977 0.157169 Se\n0.991163 0.325118 0.657812 Se\n0.657812 0.991163 0.325118 Se\n0.325118 0.657812 0.991163 Se\n0.552648 0.464637 0.991235 Se\n0.218205 0.135450 0.647949 Se\n0.893611 0.801035 0.309775 Se\n0.801035 0.309775 0.893611 Se\n0.464637 0.991235 0.552648 Se\n0.135450 0.647949 0.218205 Se\n0.647949 0.218205 0.135450 Se\n0.309775 0.893611 0.801035 Se\n0.991235 0.552648 0.464637 Se\n0.940587 0.035233 0.526256 Se\n0.618691 0.702622 0.189760 Se\n0.285472 0.370668 0.846183 Se\n0.702622 0.189760 0.618691 Se\n0.370668 0.846183 0.285472 Se\n0.035233 0.526256 0.940587 Se\n0.846183 0.285472 0.370668 Se\n0.526256 0.940587 0.035233 Se\n0.189760 0.618691 0.702622 Se\n0.586751 0.439546 0.689484 Se\n0.238785 0.103683 0.336766 Se\n0.899387 0.759825 0.004872 Se\n0.759825 0.004872 0.899387 Se\n0.439546 0.689484 0.586751 Se\n0.103683 0.336766 0.238785 Se\n0.336766 0.238785 0.103683 Se\n0.004872 0.899387 0.759825 Se\n0.689484 0.586751 0.439546 Se\n0.713719 0.849028 0.616420 Se\n0.378373 0.515881 0.270355 Se\n0.055293 0.204418 0.954846 Se\n0.515881 0.270355 0.378373 Se\n0.204418 0.954846 0.055293 Se\n0.849028 0.616420 0.713719 Se\n0.954846 0.055293 0.204418 Se\n0.616420 0.713719 0.849028 Se\n0.270355 0.378373 0.515881 Se\n",
"nsites": 70,
"nelements": 3,
"elements": [
"Ho",
"Al",
"Se"
],
"chemical_system": "Al-Ho-Se",
"density": 6.444409147057948,
"density_atomic": 0.041444530729586294,
"volume": 1689.0045264773287,
"volume_molar": 14.530604289605172,
"formula_full": "Ho18 Al10 Se42",
"formula_reduced": "Ho9Al5Se21",
"formula_anonymous": "A5B9C21",
"energy": -389.91015721,
"energy_per_atom": -5.570145103000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -370.08615721,
"band_gap": 1.6635,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 9.7e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:07.580000Z",
"spacegroup": 146
},
{
"id": "mp-1212267",
"created_at": "2022-09-04T14:42:59.178278Z",
"structure_string": "Ho8 Ir2\n1.0\n0.000000 5.403078 5.403078\n5.403078 0.000000 5.403078\n5.403078 5.403078 0.000000\nHo Ir\n8 2\ndirect\n0.888531 0.888531 0.888531 Ho\n0.888531 0.888531 0.334408 Ho\n0.888531 0.334408 0.888531 Ho\n0.361469 0.361469 0.915592 Ho\n0.361469 0.361469 0.361469 Ho\n0.334408 0.888531 0.888531 Ho\n0.361469 0.915592 0.361469 Ho\n0.915592 0.361469 0.361469 Ho\n0.500000 0.500000 0.500000 Ir\n0.750000 0.750000 0.750000 Ir\n",
"nsites": 10,
"nelements": 2,
"elements": [
"Ho",
"Ir"
],
"chemical_system": "Ho-Ir",
"density": 8.968783049482337,
"density_atomic": 0.0316990533566292,
"volume": 315.46683389864404,
"volume_molar": 18.99785678849174,
"formula_full": "Ho8 Ir2",
"formula_reduced": "Ho4Ir",
"formula_anonymous": "AB4",
"energy": -53.31578098999999,
"energy_per_atom": -5.331578099,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -53.31578098999999,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0410684,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:00.675000Z",
"spacegroup": 227
}
]
}