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=12176",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_theoretical&page=12174",
"results": [
{
"id": "mp-768203",
"created_at": "2022-09-04T14:42:17.930425Z",
"structure_string": "Be6 H12\n1.0\n-2.022947 3.794402 4.431499\n2.022947 -3.794402 4.431499\n2.022947 3.794402 -4.431499\nBe H\n6 12\ndirect\n0.250000 0.000000 0.250000 Be\n0.750000 0.000000 0.750000 Be\n0.167834 0.288603 0.120769 Be\n0.667834 0.047065 0.379231 Be\n0.332166 0.952935 0.620769 Be\n0.832166 0.711397 0.879231 Be\n0.564262 0.144738 0.886731 H\n0.258006 0.144738 0.580476 H\n0.758006 0.677531 0.613269 H\n0.935738 0.322469 0.080476 H\n0.684252 0.414736 0.730484 H\n0.184252 0.953769 0.769517 H\n0.315748 0.585264 0.269516 H\n0.815748 0.046231 0.230484 H\n0.064262 0.677531 0.919524 H\n0.241994 0.322469 0.386731 H\n0.741994 0.855262 0.419524 H\n0.435738 0.855262 0.113269 H\n",
"nsites": 18,
"nelements": 2,
"elements": [
"Be",
"H"
],
"chemical_system": "Be-H",
"density": 0.8075344425634196,
"density_atomic": 0.132292131201628,
"volume": 136.06251434989724,
"volume_molar": 4.552153408747784,
"formula_full": "Be6 H12",
"formula_reduced": "BeH2",
"formula_anonymous": "AB2",
"energy": -66.14615864,
"energy_per_atom": -3.674786591111111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -63.99815864,
"band_gap": 5.3844,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:43.677000Z",
"spacegroup": 72
},
{
"id": "mp-30927",
"created_at": "2022-09-04T14:42:21.733918Z",
"structure_string": "Cs1 As4 F13\n1.0\n-4.894514 4.894514 3.427250\n4.894514 -4.894514 3.427250\n4.894514 4.894514 -3.427250\nCs As F\n1 4 13\ndirect\n0.000000 0.000000 0.000000 Cs\n0.788293 0.464752 0.289277 As\n0.535248 0.824526 0.323541 As\n0.500985 0.211707 0.676459 As\n0.175474 0.499015 0.710723 As\n0.992655 0.428423 0.269667 F\n0.571577 0.841243 0.564232 F\n0.277011 0.007345 0.435768 F\n0.158757 0.722989 0.730333 F\n0.525675 0.168632 0.125685 F\n0.750000 0.250000 0.500000 F\n0.468466 0.713899 0.909300 F\n0.286101 0.195401 0.754566 F\n0.440834 0.531534 0.245434 F\n0.804599 0.559166 0.090700 F\n0.042947 0.399990 0.874315 F\n0.600010 0.474325 0.642957 F\n0.831368 0.957053 0.357043 F\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Cs",
"As",
"F"
],
"chemical_system": "As-Cs-F",
"density": 3.4360467820379004,
"density_atomic": 0.05480845735200567,
"volume": 328.4164683635509,
"volume_molar": 10.987612224374391,
"formula_full": "Cs1 As4 F13",
"formula_reduced": "CsAs4F13",
"formula_anonymous": "AB4C13",
"energy": -90.69181551,
"energy_per_atom": -5.038434195,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -84.68581551,
"band_gap": 5.2662,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001487,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:44.871000Z",
"spacegroup": 82
},
{
"id": "mp-22730",
"created_at": "2022-09-04T14:42:20.760930Z",
"structure_string": "Na4 Mo2 O8\n1.0\n0.000000 5.334929 6.434615\n3.253463 0.000000 6.434615\n3.253463 5.334929 0.000000\nNa Mo O\n4 2 8\ndirect\n0.818856 0.181144 0.818856 Na\n0.181144 0.818856 0.181144 Na\n0.068856 0.431144 0.068856 Na\n0.431144 0.068856 0.431144 Na\n0.500000 0.500000 0.500000 Mo\n0.750000 0.750000 0.750000 Mo\n0.772140 0.883327 0.931899 O\n0.412633 0.931899 0.883327 O\n0.931899 0.412633 0.772140 O\n0.883327 0.772140 0.412633 O\n0.477860 0.366673 0.318101 O\n0.837367 0.318101 0.366673 O\n0.366673 0.477860 0.837367 O\n0.318101 0.837367 0.477860 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Na",
"Mo",
"O"
],
"chemical_system": "Mo-Na-O",
"density": 3.0615722230417455,
"density_atomic": 0.06267595454442446,
"volume": 223.37114929900045,
"volume_molar": 9.608375020011115,
"formula_full": "Na4 Mo2 O8",
"formula_reduced": "Na2MoO4",
"formula_anonymous": "AB2C4",
"energy": -96.48764983,
"energy_per_atom": -6.891974987857142,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -84.58764983,
"band_gap": 3.914,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 8.92e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:44.286000Z",
"spacegroup": 70
},
{
"id": "mp-21386",
"created_at": "2022-09-04T14:42:12.271540Z",
"structure_string": "Eu3 P6 Ir6\n1.0\n3.362374 -5.823802 0.000000\n3.362374 5.823802 0.000000\n0.000000 0.000000 7.118825\nEu P Ir\n3 6 6\ndirect\n0.395678 0.395678 0.500000 Eu\n0.604322 0.000000 0.166667 Eu\n0.000000 0.604322 0.833333 Eu\n0.882277 0.221902 0.543519 P\n0.221902 0.882277 0.456481 P\n0.117723 0.339626 0.123148 P\n0.778098 0.660374 0.210185 P\n0.339626 0.117723 0.876852 P\n0.660374 0.778098 0.789815 P\n0.868720 0.868720 0.500000 Ir\n0.131280 0.000000 0.166667 Ir\n0.486561 0.486561 0.000000 Ir\n0.000000 0.513439 0.333333 Ir\n0.513439 0.000000 0.666667 Ir\n0.000000 0.131280 0.833333 Ir\n",
"nsites": 15,
"nelements": 3,
"elements": [
"Eu",
"P",
"Ir"
],
"chemical_system": "Eu-Ir-P",
"density": 10.691323388168753,
"density_atomic": 0.053802236161193624,
"volume": 278.79882083449854,
"volume_molar": 11.193104951915805,
"formula_full": "Eu3 P6 Ir6",
"formula_reduced": "Eu(PIr)2",
"formula_anonymous": "AB2C2",
"energy": -130.63025455,
"energy_per_atom": -8.708683636666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -130.63025455,
"band_gap": 0.3360999999999992,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 21.0018101,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:41.758000Z",
"spacegroup": 154
},
{
"id": "mp-622171",
"created_at": "2022-09-04T14:42:21.744188Z",
"structure_string": "V4 Sb8 O20\n1.0\n4.949162 0.000000 0.000000\n0.000000 5.626593 0.000000\n0.000000 0.000000 18.037600\nV Sb O\n4 8 20\ndirect\n0.879382 0.674693 0.250000 V\n0.379382 0.825307 0.750000 V\n0.620618 0.174693 0.250000 V\n0.120618 0.325307 0.750000 V\n0.033624 0.676018 0.588474 Sb\n0.966376 0.323982 0.411526 Sb\n0.466376 0.176018 0.911526 Sb\n0.033624 0.676018 0.911526 Sb\n0.533624 0.823982 0.411526 Sb\n0.466376 0.176018 0.588474 Sb\n0.966376 0.323982 0.088474 Sb\n0.533624 0.823982 0.088474 Sb\n0.240927 0.073345 0.678587 O\n0.660070 0.134537 0.042855 O\n0.160070 0.365463 0.542855 O\n0.288596 0.159930 0.250000 O\n0.339930 0.865463 0.957145 O\n0.740927 0.426655 0.321413 O\n0.660070 0.134537 0.457145 O\n0.740927 0.426655 0.178587 O\n0.211404 0.659930 0.250000 O\n0.788596 0.340070 0.750000 O\n0.839930 0.634537 0.457145 O\n0.759073 0.926655 0.321413 O\n0.259073 0.573345 0.678587 O\n0.711404 0.840070 0.750000 O\n0.759073 0.926655 0.178587 O\n0.259073 0.573345 0.821413 O\n0.160070 0.365463 0.957145 O\n0.839930 0.634537 0.042855 O\n0.339930 0.865463 0.542855 O\n0.240927 0.073345 0.821413 O\n",
"nsites": 32,
"nelements": 3,
"elements": [
"V",
"Sb",
"O"
],
"chemical_system": "O-Sb-V",
"density": 4.951728891841146,
"density_atomic": 0.06370801229472713,
"volume": 502.2916089731545,
"volume_molar": 9.452721161885048,
"formula_full": "V4 Sb8 O20",
"formula_reduced": "VSb2O5",
"formula_anonymous": "AB2C5",
"energy": -232.95200584,
"energy_per_atom": -7.2797501825,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -212.41200584,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0008888,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:46.509000Z",
"spacegroup": 62
},
{
"id": "mp-28692",
"created_at": "2022-09-04T14:42:20.844615Z",
"structure_string": "Cs2 Cu1 F6\n1.0\n0.000000 4.548262 4.548262\n4.548262 0.000000 4.548262\n4.548262 4.548262 0.000000\nCs Cu F\n2 1 6\ndirect\n0.250000 0.250000 0.250000 Cs\n0.750000 0.750000 0.750000 Cs\n0.000000 0.000000 0.000000 Cu\n0.204335 0.795665 0.795665 F\n0.204335 0.204335 0.795665 F\n0.795665 0.795665 0.204335 F\n0.204335 0.795665 0.204335 F\n0.795665 0.204335 0.795665 F\n0.795665 0.204335 0.204335 F\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Cs",
"Cu",
"F"
],
"chemical_system": "Cs-Cu-F",
"density": 3.9122515403689078,
"density_atomic": 0.04782732504622169,
"volume": 188.1769467830815,
"volume_molar": 12.591422903497175,
"formula_full": "Cs2 Cu1 F6",
"formula_reduced": "Cs2CuF6",
"formula_anonymous": "AB2C6",
"energy": -37.89939685,
"energy_per_atom": -4.2110440944444445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -35.12739685,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0013839,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:45.796000Z",
"spacegroup": 225
},
{
"id": "mp-1194154",
"created_at": "2022-09-04T14:42:20.764403Z",
"structure_string": "Sc6 Al16 Rh7\n1.0\n-6.195741 -6.195741 0.000000\n-6.195741 0.000000 -6.195741\n0.000000 -6.195741 -6.195741\nSc Al Rh\n6 16 7\ndirect\n0.704471 0.295529 0.295529 Sc\n0.704471 0.295529 0.704471 Sc\n0.704471 0.704471 0.295529 Sc\n0.295529 0.704471 0.704471 Sc\n0.295529 0.704471 0.295529 Sc\n0.295529 0.295529 0.704471 Sc\n0.642100 0.119300 0.119300 Al\n0.119300 0.642100 0.119300 Al\n0.119300 0.119300 0.642100 Al\n0.119300 0.119300 0.119300 Al\n0.357900 0.880700 0.880700 Al\n0.880700 0.357900 0.880700 Al\n0.880700 0.880700 0.357900 Al\n0.880700 0.880700 0.880700 Al\n0.001978 0.332674 0.332674 Al\n0.332674 0.001978 0.332674 Al\n0.332674 0.332674 0.001978 Al\n0.332674 0.332674 0.332674 Al\n0.998022 0.667326 0.667326 Al\n0.667326 0.998022 0.667326 Al\n0.667326 0.667326 0.998022 Al\n0.667326 0.667326 0.667326 Al\n0.000000 0.000000 0.000000 Rh\n0.500000 0.000000 0.000000 Rh\n0.500000 0.000000 0.500000 Rh\n0.500000 0.500000 0.000000 Rh\n0.000000 0.500000 0.500000 Rh\n0.000000 0.500000 0.000000 Rh\n0.000000 0.000000 0.500000 Rh\n",
"nsites": 29,
"nelements": 3,
"elements": [
"Sc",
"Al",
"Rh"
],
"chemical_system": "Al-Rh-Sc",
"density": 4.96330892941485,
"density_atomic": 0.06096607530038453,
"volume": 475.6743788593045,
"volume_molar": 9.877855397987242,
"formula_full": "Sc6 Al16 Rh7",
"formula_reduced": "Sc6Al16Rh7",
"formula_anonymous": "A6B7C16",
"energy": -173.52472289,
"energy_per_atom": -5.983611134137931,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -173.52472289,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 7.47e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:44.367000Z",
"spacegroup": 225
},
{
"id": "mp-1194217",
"created_at": "2022-09-04T14:42:22.319403Z",
"structure_string": "Al2 P6 N2 O20\n1.0\n0.000000 -5.085622 0.000000\n-0.134701 0.000000 -7.810551\n10.899051 0.000000 2.884109\nAl P N O\n2 6 2 20\ndirect\n0.000000 0.500000 0.500000 Al\n0.000000 0.000000 0.000000 Al\n0.487951 0.245620 0.478661 P\n0.487951 0.254380 0.021339 P\n0.512049 0.754380 0.521339 P\n0.512049 0.745620 0.978661 P\n0.776224 0.750000 0.750000 P\n0.223776 0.250000 0.250000 P\n0.003326 0.250000 0.750000 N\n0.996674 0.750000 0.250000 N\n0.228879 0.701758 0.502447 O\n0.228879 0.798242 0.997553 O\n0.771121 0.298242 0.497553 O\n0.771121 0.201758 0.002447 O\n0.413072 0.422718 0.969481 O\n0.413072 0.077282 0.530519 O\n0.586928 0.577282 0.030519 O\n0.586928 0.922718 0.469481 O\n0.283930 0.378119 0.542741 O\n0.283930 0.121881 0.957259 O\n0.716070 0.621881 0.457259 O\n0.716070 0.878119 0.042741 O\n0.573347 0.674532 0.833067 O\n0.573347 0.825468 0.666933 O\n0.426653 0.325468 0.166934 O\n0.426653 0.174532 0.333066 O\n0.929721 0.598148 0.669785 O\n0.929721 0.901852 0.830215 O\n0.070279 0.401852 0.330215 O\n0.070279 0.098148 0.169785 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
"Al",
"P",
"N",
"O"
],
"chemical_system": "Al-N-O-P",
"density": 2.2649361131431993,
"density_atomic": 0.06961347661124262,
"volume": 430.9510379367403,
"volume_molar": 8.650826037077167,
"formula_full": "Al2 P6 N2 O20",
"formula_reduced": "AlP3NO10",
"formula_anonymous": "ABC3D10",
"energy": -213.39265743,
"energy_per_atom": -7.113088581,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -204.09265743,
"band_gap": 3.3516,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9988258,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:39.618000Z",
"spacegroup": 13
},
{
"id": "mp-1103177",
"created_at": "2022-09-04T14:42:19.148538Z",
"structure_string": "Fe4 Se8\n1.0\n5.788550 0.000000 0.000000\n0.000000 5.788550 0.000000\n0.000000 0.000000 5.788550\nFe Se\n4 8\ndirect\n0.500000 0.500000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.125130 0.874870 0.374870 Se\n0.874870 0.374870 0.125130 Se\n0.374870 0.125130 0.874870 Se\n0.625130 0.625130 0.625130 Se\n0.874870 0.125130 0.625130 Se\n0.125130 0.625130 0.874870 Se\n0.625130 0.874870 0.125130 Se\n0.374870 0.374870 0.374870 Se\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Fe",
"Se"
],
"chemical_system": "Fe-Se",
"density": 7.32042543011768,
"density_atomic": 0.06186882657846737,
"volume": 193.95874568237636,
"volume_molar": 9.733723901102605,
"formula_full": "Fe4 Se8",
"formula_reduced": "FeSe2",
"formula_anonymous": "AB2",
"energy": -69.53599135,
"energy_per_atom": -5.794665945833334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -65.75999135,
"band_gap": 0.0162999999999993,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001422,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:43.946000Z",
"spacegroup": 205
},
{
"id": "mp-30231",
"created_at": "2022-09-04T14:42:24.133451Z",
"structure_string": "Rb4 Ga4 Cl16\n1.0\n7.279300 0.000000 0.000000\n0.000000 9.588699 0.000000\n0.000000 0.000000 11.439479\nRb Ga Cl\n4 4 16\ndirect\n0.750000 0.827079 0.682262 Rb\n0.250000 0.172921 0.317738 Rb\n0.250000 0.327079 0.817738 Rb\n0.750000 0.672921 0.182262 Rb\n0.250000 0.811215 0.932681 Ga\n0.750000 0.188785 0.067319 Ga\n0.750000 0.311215 0.567319 Ga\n0.250000 0.688785 0.432681 Ga\n0.250000 0.921313 0.100482 Cl\n0.750000 0.078687 0.899518 Cl\n0.750000 0.421313 0.399518 Cl\n0.250000 0.578687 0.600482 Cl\n0.250000 0.953751 0.782347 Cl\n0.750000 0.046249 0.217653 Cl\n0.750000 0.453751 0.717653 Cl\n0.250000 0.546249 0.282347 Cl\n0.495181 0.824418 0.421186 Cl\n0.995181 0.175582 0.578814 Cl\n0.504819 0.324418 0.078814 Cl\n0.004819 0.675582 0.921186 Cl\n0.504819 0.175582 0.578814 Cl\n0.004819 0.824418 0.421186 Cl\n0.495181 0.675582 0.921186 Cl\n0.995181 0.324418 0.078814 Cl\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Rb",
"Ga",
"Cl"
],
"chemical_system": "Cl-Ga-Rb",
"density": 2.4706662517433826,
"density_atomic": 0.03005769631287383,
"volume": 798.4643849675434,
"volume_molar": 20.035270492172394,
"formula_full": "Rb4 Ga4 Cl16",
"formula_reduced": "RbGaCl4",
"formula_anonymous": "ABC4",
"energy": -91.44235838,
"energy_per_atom": -3.8100982658333336,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -81.61835838,
"band_gap": 4.4079,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0018308,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:42.446000Z",
"spacegroup": 62
},
{
"id": "mp-1193025",
"created_at": "2022-09-04T14:42:19.214587Z",
"structure_string": "K4 Zn4 I12 O8\n1.0\n7.742249 0.000000 0.000000\n0.000000 9.792159 0.000000\n0.000000 0.000000 14.498605\nK Zn I O\n4 4 12 8\ndirect\n0.883012 0.466704 0.089305 K\n0.383012 0.033296 0.910695 K\n0.116988 0.966704 0.410695 K\n0.616988 0.533296 0.589305 K\n0.318289 0.463288 0.909907 Zn\n0.818289 0.036712 0.090093 Zn\n0.681711 0.963288 0.590093 Zn\n0.181711 0.536712 0.409907 Zn\n0.347740 0.331814 0.759940 I\n0.847740 0.168186 0.240060 I\n0.652260 0.831814 0.740060 I\n0.152260 0.668186 0.259940 I\n0.395780 0.346478 0.062312 I\n0.895780 0.153522 0.937688 I\n0.604220 0.846478 0.437688 I\n0.104220 0.653522 0.562312 I\n0.166579 0.691481 0.919320 I\n0.666579 0.808519 0.080680 I\n0.833421 0.191481 0.580680 I\n0.333421 0.308519 0.419320 I\n0.716404 0.523608 0.879291 O\n0.216404 0.976392 0.120709 O\n0.283596 0.023608 0.620709 O\n0.783596 0.476392 0.379291 O\n0.783027 0.486108 0.806531 O\n0.283027 0.013892 0.193469 O\n0.216973 0.986108 0.693469 O\n0.716973 0.513892 0.306531 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"K",
"Zn",
"I",
"O"
],
"chemical_system": "I-K-O-Zn",
"density": 3.125447281636204,
"density_atomic": 0.0254733593327404,
"volume": 1099.1875721712197,
"volume_molar": 23.64093671877766,
"formula_full": "K4 Zn4 I12 O8",
"formula_reduced": "KZnI3O2",
"formula_anonymous": "ABC2D3",
"energy": -86.72458424999999,
"energy_per_atom": -3.0973065803571425,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -85.43658425,
"band_gap": 0.8614999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0084858,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:44.493000Z",
"spacegroup": 19
},
{
"id": "mp-4502",
"created_at": "2022-09-04T14:42:23.971451Z",
"structure_string": "Ta6 Si7 Ni16\n1.0\n0.000000 5.616261 5.616261\n5.616261 0.000000 5.616261\n5.616261 5.616261 0.000000\nTa Si Ni\n6 7 16\ndirect\n0.797160 0.202840 0.797160 Ta\n0.202841 0.202841 0.797160 Ta\n0.797160 0.797160 0.202841 Ta\n0.797160 0.202840 0.202840 Ta\n0.202840 0.797160 0.797160 Ta\n0.202840 0.797160 0.202841 Ta\n0.500000 0.500000 0.500000 Si\n0.500000 0.500000 0.000000 Si\n0.000000 0.000000 0.500000 Si\n0.500000 0.000000 0.500000 Si\n0.000000 0.500000 0.500000 Si\n0.500000 0.000000 0.000000 Si\n0.000000 0.500000 0.000000 Si\n0.501500 0.832833 0.832833 Ni\n0.832833 0.501500 0.832833 Ni\n0.832833 0.832833 0.501500 Ni\n0.167167 0.498500 0.167167 Ni\n0.167167 0.167167 0.498500 Ni\n0.498500 0.167167 0.167167 Ni\n0.832833 0.832833 0.832833 Ni\n0.383327 0.383327 0.383327 Ni\n0.149981 0.616673 0.616673 Ni\n0.616673 0.149981 0.616673 Ni\n0.616673 0.616673 0.149981 Ni\n0.383327 0.850019 0.383327 Ni\n0.383327 0.383327 0.850019 Ni\n0.850019 0.383327 0.383327 Ni\n0.616673 0.616673 0.616673 Ni\n0.167167 0.167167 0.167167 Ni\n",
"nsites": 29,
"nelements": 3,
"elements": [
"Ta",
"Si",
"Ni"
],
"chemical_system": "Ni-Si-Ta",
"density": 10.411184618853541,
"density_atomic": 0.08185140820729515,
"volume": 354.30056287553674,
"volume_molar": 7.357406417185215,
"formula_full": "Ta6 Si7 Ni16",
"formula_reduced": "Ta6Si7Ni16",
"formula_anonymous": "A6B7C16",
"energy": -219.12272387,
"energy_per_atom": -7.555955995517241,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -219.12272387,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0633871,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:42.852000Z",
"spacegroup": 225
}
]
}