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=51",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-created_at&page=49",
"results": [
{
"id": "mp-1220455",
"created_at": "2022-09-04T14:48:29.633728Z",
"structure_string": "Nb1 W3 S8\n1.0\n3.236920 0.000000 0.000000\n0.000000 5.609311 0.000000\n0.000000 0.000000 13.071172\nNb W S\n1 3 8\ndirect\n0.500000 0.828016 0.500000 Nb\n0.000000 0.338538 0.500000 W\n0.000000 0.666530 0.000000 W\n0.500000 0.166594 0.000000 W\n0.500000 0.833237 0.880901 S\n0.000000 0.333320 0.880907 S\n0.000000 0.661311 0.622357 S\n0.500000 0.172294 0.618794 S\n0.000000 0.661311 0.377643 S\n0.500000 0.172294 0.381206 S\n0.500000 0.833237 0.119099 S\n0.000000 0.333320 0.119093 S\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Nb",
"W",
"S"
],
"chemical_system": "Nb-S-W",
"density": 6.303649063490515,
"density_atomic": 0.05056211488426301,
"volume": 237.331844751116,
"volume_molar": 11.910381466014064,
"formula_full": "Nb1 W3 S8",
"formula_reduced": "NbW3S8",
"formula_anonymous": "AB3C8",
"energy": -96.35116920000002,
"energy_per_atom": -8.0292641,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -92.3271692,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.010723,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:55.915000Z",
"spacegroup": 25
},
{
"id": "mp-1205332",
"created_at": "2022-09-04T14:48:29.631591Z",
"structure_string": "Te12 Rh2 Br6\n1.0\n5.568077 -7.725719 0.000000\n5.568077 7.725719 0.000000\n-5.151375 0.000000 8.009591\nTe Rh Br\n12 2 6\ndirect\n0.929094 0.170210 0.185654 Te\n0.185654 0.929094 0.170210 Te\n0.170210 0.185654 0.929094 Te\n0.685654 0.670210 0.429094 Te\n0.429094 0.685654 0.670210 Te\n0.670210 0.429094 0.685654 Te\n0.070906 0.829790 0.814346 Te\n0.814346 0.070906 0.829790 Te\n0.829790 0.814346 0.070906 Te\n0.314346 0.329790 0.570906 Te\n0.570906 0.314346 0.329790 Te\n0.329790 0.570906 0.314346 Te\n0.250000 0.250000 0.250000 Rh\n0.750000 0.750000 0.750000 Rh\n0.987257 0.512743 0.250000 Br\n0.250000 0.987257 0.512743 Br\n0.512743 0.250000 0.987257 Br\n0.750000 0.012743 0.487257 Br\n0.487257 0.750000 0.012743 Br\n0.012743 0.487257 0.750000 Br\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Te",
"Rh",
"Br"
],
"chemical_system": "Br-Rh-Te",
"density": 5.340963635622521,
"density_atomic": 0.02902321504476818,
"volume": 689.1035320914684,
"volume_molar": 20.749392342340002,
"formula_full": "Te12 Rh2 Br6",
"formula_reduced": "Te6RhBr3",
"formula_anonymous": "AB3C6",
"energy": -72.02510308999999,
"energy_per_atom": -3.6012551544999996,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -68.82110309,
"band_gap": 1.1601,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006536,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:42.121000Z",
"spacegroup": 167
},
{
"id": "mp-19923",
"created_at": "2022-09-04T14:48:29.624324Z",
"structure_string": "Gd2 Al4\n1.0\n0.000000 3.957091 3.957091\n3.957091 0.000000 3.957091\n3.957091 3.957091 0.000000\nGd Al\n2 4\ndirect\n0.000000 0.000000 0.000000 Gd\n0.250000 0.250000 0.250000 Gd\n0.625000 0.625000 0.625000 Al\n0.125000 0.625000 0.625000 Al\n0.625000 0.125000 0.625000 Al\n0.625000 0.625000 0.125000 Al\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Gd",
"Al"
],
"chemical_system": "Al-Gd",
"density": 5.660330478662184,
"density_atomic": 0.04841647215355521,
"volume": 123.92476636816302,
"volume_molar": 12.438206445319862,
"formula_full": "Gd2 Al4",
"formula_reduced": "GdAl2",
"formula_anonymous": "AB2",
"energy": -46.32055245,
"energy_per_atom": -7.720092075,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -46.32055245,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.9108817,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:42.803000Z",
"spacegroup": 227
},
{
"id": "mp-25421",
"created_at": "2022-09-04T14:48:29.616788Z",
"structure_string": "Li4 V4 P4 C4 O28\n1.0\n0.000090 6.245208 -0.000189\n0.295790 -0.000259 8.740619\n10.798755 0.000148 0.259009\nLi V P C O\n4 4 4 4 28\ndirect\n0.939807 0.182530 0.121469 Li\n0.939735 0.182434 0.621486 Li\n0.439788 0.817467 0.378514 Li\n0.439747 0.817576 0.878513 Li\n0.754492 0.333399 0.895122 V\n0.254552 0.666601 0.604945 V\n0.754056 0.333217 0.395126 V\n0.254246 0.666757 0.104899 V\n0.258565 0.442294 0.360960 P\n0.258908 0.442430 0.860966 P\n0.758673 0.557710 0.139042 P\n0.758936 0.557565 0.639039 P\n0.749433 0.060517 0.367034 C\n0.749370 0.060628 0.867050 C\n0.249451 0.939467 0.132950 C\n0.249365 0.939404 0.632933 C\n0.458721 0.339997 0.394905 O\n0.458888 0.340107 0.895000 O\n0.958815 0.659977 0.105105 O\n0.958911 0.659890 0.604999 O\n0.766687 0.124315 0.476265 O\n0.766786 0.124496 0.976321 O\n0.266718 0.875666 0.023726 O\n0.266813 0.875522 0.523690 O\n0.272754 0.830456 0.224601 O\n0.272872 0.830456 0.724504 O\n0.772722 0.169535 0.275389 O\n0.772862 0.169571 0.775506 O\n0.564314 0.658477 0.100978 O\n0.564700 0.658609 0.600961 O\n0.064235 0.341533 0.399014 O\n0.064657 0.341414 0.899032 O\n0.770824 0.411326 0.066451 O\n0.770574 0.411214 0.566382 O\n0.270845 0.588671 0.433545 O\n0.270605 0.588789 0.933606 O\n0.259604 0.481793 0.220414 O\n0.259761 0.481665 0.720385 O\n0.759573 0.518206 0.279579 O\n0.759751 0.518332 0.779617 O\n0.707764 0.925353 0.352273 O\n0.707585 0.925517 0.852481 O\n0.207763 0.074622 0.147699 O\n0.207573 0.074496 0.647521 O\n",
"nsites": 44,
"nelements": 5,
"elements": [
"Li",
"V",
"P",
"C",
"O"
],
"chemical_system": "C-Li-O-P-V",
"density": 2.4004830640903934,
"density_atomic": 0.07470377369170172,
"volume": 588.9930029717847,
"volume_molar": 8.061360842161784,
"formula_full": "Li4 V4 P4 C4 O28",
"formula_reduced": "LiVPCO7",
"formula_anonymous": "ABCDE7",
"energy": -345.57912675,
"energy_per_atom": -7.8540710625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -319.54312675,
"band_gap": 1.8586,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.24e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:47.953000Z",
"spacegroup": 4
},
{
"id": "mp-1209363",
"created_at": "2022-09-04T14:48:29.612431Z",
"structure_string": "Rb4 U2 Te6\n1.0\n7.143866 4.121198 0.000000\n-7.143866 4.121198 0.000000\n0.000000 2.773941 8.611619\nRb U Te\n4 2 6\ndirect\n0.500000 0.500000 0.000000 Rb\n0.656502 0.343498 0.500000 Rb\n0.343498 0.656502 0.500000 Rb\n0.000000 0.000000 0.500000 Rb\n0.832357 0.167643 0.000000 U\n0.167643 0.832357 0.000000 U\n0.809534 0.809534 0.200702 Te\n0.190466 0.190466 0.799298 Te\n0.431711 0.053500 0.203333 Te\n0.568289 0.946500 0.796667 Te\n0.946500 0.568289 0.796667 Te\n0.053500 0.431711 0.203333 Te\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Rb",
"U",
"Te"
],
"chemical_system": "Rb-Te-U",
"density": 5.185654059041682,
"density_atomic": 0.023665171873141686,
"volume": 507.0742804796259,
"volume_molar": 25.447272440200226,
"formula_full": "Rb4 U2 Te6",
"formula_reduced": "Rb2UTe3",
"formula_anonymous": "AB2C3",
"energy": -58.878112990000005,
"energy_per_atom": -4.906509415833334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -56.34611299,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.000336,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:52.059000Z",
"spacegroup": 12
},
{
"id": "mp-7895",
"created_at": "2022-09-04T14:48:29.612142Z",
"structure_string": "Rb2 O2\n1.0\n-2.133849 3.034151 3.597822\n2.133849 -3.034151 3.597822\n2.133849 3.034151 -3.597822\nRb O\n2 2\ndirect\n0.258792 0.258792 0.000000 Rb\n0.741208 0.741208 0.000000 Rb\n0.625840 0.000000 0.625840 O\n0.374160 0.000000 0.374160 O\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Rb",
"O"
],
"chemical_system": "O-Rb",
"density": 3.616631251187274,
"density_atomic": 0.042929858080623766,
"volume": 93.17524396395304,
"volume_molar": 14.027860862456638,
"formula_full": "Rb2 O2",
"formula_reduced": "RbO",
"formula_anonymous": "AB",
"energy": -16.78893411,
"energy_per_atom": -4.1972335275,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -15.85893411,
"band_gap": 1.7600000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001028,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:48.026000Z",
"spacegroup": 71
},
{
"id": "mp-1221893",
"created_at": "2022-09-04T14:48:29.611503Z",
"structure_string": "Mn2 Co1 Ni1 Sb2\n1.0\n7.082551 -2.133594 0.000000\n7.082551 2.133594 0.000000\n6.439813 0.000000 3.639170\nMn Co Ni Sb\n2 1 1 2\ndirect\n0.749329 0.749329 0.749329 Mn\n0.250650 0.250650 0.250650 Mn\n0.999804 0.999804 0.999804 Co\n0.500122 0.500122 0.500122 Ni\n0.124370 0.124370 0.124370 Sb\n0.625724 0.625724 0.625724 Sb\n",
"nsites": 6,
"nelements": 4,
"elements": [
"Mn",
"Co",
"Ni",
"Sb"
],
"chemical_system": "Co-Mn-Ni-Sb",
"density": 7.111432465048092,
"density_atomic": 0.05455284684373937,
"volume": 109.98509421857194,
"volume_molar": 11.039095314768373,
"formula_full": "Mn2 Co1 Ni1 Sb2",
"formula_reduced": "Mn2CoNiSb2",
"formula_anonymous": "ABC2D2",
"energy": -38.38007156,
"energy_per_atom": -6.396678593333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -37.99607156,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.1314,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:43.532000Z",
"spacegroup": 160
},
{
"id": "mp-1198278",
"created_at": "2022-09-04T14:48:29.610121Z",
"structure_string": "Nb6 N4 Cl14 O10\n1.0\n4.518741 8.563436 0.000000\n-4.518741 8.563436 0.000000\n0.000000 4.120065 10.592800\nNb N Cl O\n6 4 14 10\ndirect\n0.217949 0.791971 0.521361 Nb\n0.208029 0.782051 0.978639 Nb\n0.782051 0.208029 0.478639 Nb\n0.791971 0.217949 0.021361 Nb\n0.467906 0.532094 0.250000 Nb\n0.532094 0.467906 0.750000 Nb\n0.753577 0.842540 0.854833 N\n0.157460 0.246423 0.645167 N\n0.246423 0.157460 0.145167 N\n0.842540 0.753577 0.354833 N\n0.061209 0.643666 0.635478 Cl\n0.356334 0.938791 0.864522 Cl\n0.938791 0.356334 0.364522 Cl\n0.643666 0.061209 0.135478 Cl\n0.359996 0.944022 0.464236 Cl\n0.055978 0.640004 0.035764 Cl\n0.640004 0.055978 0.535764 Cl\n0.944022 0.359996 0.964236 Cl\n0.281429 0.423332 0.331492 Cl\n0.576668 0.718571 0.168508 Cl\n0.718571 0.576668 0.668508 Cl\n0.423332 0.281429 0.831492 Cl\n0.090530 0.909470 0.750000 Cl\n0.909470 0.090530 0.250000 Cl\n0.290588 0.711340 0.377696 O\n0.288660 0.709412 0.122304 O\n0.709412 0.288660 0.622304 O\n0.711340 0.290588 0.877696 O\n0.396563 0.606201 0.625166 O\n0.393799 0.603437 0.874834 O\n0.603437 0.393799 0.374834 O\n0.606201 0.396563 0.125166 O\n0.000000 0.000000 0.500000 O\n0.000000 0.000000 0.000000 O\n",
"nsites": 34,
"nelements": 4,
"elements": [
"Nb",
"N",
"Cl",
"O"
],
"chemical_system": "Cl-N-Nb-O",
"density": 2.5720447201344774,
"density_atomic": 0.04147368672379697,
"volume": 819.7969046357125,
"volume_molar": 14.520389277436932,
"formula_full": "Nb6 N4 Cl14 O10",
"formula_reduced": "Nb3N2Cl7O5",
"formula_anonymous": "A2B3C5D7",
"energy": -211.0360302,
"energy_per_atom": -6.206942064705882,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -195.5700302,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9729337,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:52.513000Z",
"spacegroup": 15
},
{
"id": "mp-1041901",
"created_at": "2022-09-04T14:48:29.605630Z",
"structure_string": "Mn4 Zn2 O8\n1.0\n-3.010084 3.015395 4.407680\n3.010084 -3.015395 4.407680\n3.010084 3.015395 -4.407680\nMn Zn O\n4 2 8\ndirect\n0.638162 0.888162 0.750000 Mn\n0.361838 0.111838 0.250000 Mn\n0.000000 0.000000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.500000 0.500000 0.000000 Zn\n0.000000 0.500000 0.500000 Zn\n0.220934 0.236946 0.516012 O\n0.217130 0.248102 0.969028 O\n0.220934 0.704922 0.983988 O\n0.779074 0.248102 0.530972 O\n0.220926 0.751898 0.469028 O\n0.782870 0.751898 0.030972 O\n0.779066 0.295078 0.016012 O\n0.779066 0.763054 0.483988 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Mn",
"Zn",
"O"
],
"chemical_system": "Mn-O-Zn",
"density": 4.965894646191815,
"density_atomic": 0.08748531537455759,
"volume": 160.0268563936785,
"volume_molar": 6.883601818450272,
"formula_full": "Mn4 Zn2 O8",
"formula_reduced": "Mn2ZnO4",
"formula_anonymous": "AB2C4",
"energy": -105.06304621,
"energy_per_atom": -7.504503300714285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -92.89504621,
"band_gap": 0.0304000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.000961,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:51.448000Z",
"spacegroup": 74
},
{
"id": "mp-1247521",
"created_at": "2022-09-04T14:48:29.604386Z",
"structure_string": "Mg10 Ni2 N8\n1.0\n7.900336 0.000000 0.000000\n0.000000 6.429398 -0.000000\n0.000000 0.000000 5.460906\nMg Ni N\n10 2 8\ndirect\n0.558410 0.511909 0.276751 Mg\n0.941590 0.511909 0.276751 Mg\n0.558410 0.988091 0.276751 Mg\n0.941590 0.988091 0.276751 Mg\n0.441590 0.488091 0.723249 Mg\n0.058410 0.488091 0.723249 Mg\n0.441590 0.011909 0.723249 Mg\n0.058410 0.011909 0.723249 Mg\n0.750000 0.750000 0.744438 Mg\n0.250000 0.250000 0.255562 Mg\n0.750000 0.250000 0.938005 Ni\n0.250000 0.750000 0.061995 Ni\n0.750000 0.985327 0.010044 N\n0.750000 0.514673 0.010044 N\n0.250000 0.014673 0.989956 N\n0.250000 0.485327 0.989956 N\n0.531609 0.750000 0.535766 N\n0.968391 0.750000 0.535766 N\n0.468391 0.250000 0.464234 N\n0.031609 0.250000 0.464234 N\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Mg",
"Ni",
"N"
],
"chemical_system": "Mg-N-Ni",
"density": 2.8285347102501883,
"density_atomic": 0.07210235033583319,
"volume": 277.3834681788517,
"volume_molar": 8.35221144935013,
"formula_full": "Mg10 Ni2 N8",
"formula_reduced": "Mg5NiN4",
"formula_anonymous": "AB4C5",
"energy": -104.49302222,
"energy_per_atom": -5.224651111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -101.60502222,
"band_gap": 0.0851000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:55.192000Z",
"spacegroup": 59
},
{
"id": "mp-1215935",
"created_at": "2022-09-04T14:48:29.600486Z",
"structure_string": "Y2 Si2 Pd2\n1.0\n2.122354 5.194880 0.000000\n-2.122354 5.194880 0.000000\n0.000000 4.701872 5.181212\nY Si Pd\n2 2 2\ndirect\n0.449330 0.449330 0.790486 Y\n0.550670 0.550670 0.209514 Y\n0.151220 0.151220 0.796406 Si\n0.848780 0.848780 0.203594 Si\n0.816725 0.816725 0.619868 Pd\n0.183275 0.183275 0.380132 Pd\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Y",
"Si",
"Pd"
],
"chemical_system": "Pd-Si-Y",
"density": 6.494259278413139,
"density_atomic": 0.05251659352139716,
"volume": 114.24960374772562,
"volume_molar": 11.467119925717123,
"formula_full": "Y2 Si2 Pd2",
"formula_reduced": "YSiPd",
"formula_anonymous": "ABC",
"energy": -39.67634285,
"energy_per_atom": -6.612723808333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -39.81834285,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 8.71e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:46.579000Z",
"spacegroup": 12
},
{
"id": "mp-696089",
"created_at": "2022-09-04T14:48:29.598108Z",
"structure_string": "Zn2 H40 S4 N4 O28\n1.0\n13.814149 0.000000 0.000000\n0.000000 6.225586 0.000000\n0.000000 2.030252 8.475351\nZn H S N O\n2 40 4 4 28\ndirect\n0.500000 0.000000 0.500000 Zn\n0.000000 0.000000 0.000000 Zn\n0.169976 0.776403 0.549569 H\n0.669976 0.223597 0.950431 H\n0.830024 0.223597 0.450431 H\n0.330024 0.776403 0.049569 H\n0.259175 0.637389 0.663486 H\n0.759175 0.362611 0.836514 H\n0.740825 0.362611 0.336514 H\n0.240825 0.637389 0.163486 H\n0.164305 0.493568 0.616201 H\n0.664305 0.506432 0.883799 H\n0.835695 0.506432 0.383799 H\n0.335695 0.493568 0.116201 H\n0.020361 0.815407 0.765062 H\n0.520361 0.184593 0.734938 H\n0.979639 0.184593 0.234938 H\n0.479639 0.815407 0.265062 H\n0.424653 0.656867 0.728810 H\n0.924653 0.343133 0.771190 H\n0.575347 0.343133 0.271190 H\n0.075347 0.656867 0.228810 H\n0.383305 0.885183 0.751594 H\n0.883305 0.114817 0.748406 H\n0.616695 0.114817 0.248406 H\n0.116695 0.885183 0.251594 H\n0.348112 0.661526 0.242833 H\n0.848112 0.338474 0.257167 H\n0.651888 0.338474 0.757167 H\n0.151888 0.661526 0.742833 H\n0.416822 0.033934 0.221327 H\n0.916822 0.966066 0.278673 H\n0.583178 0.966066 0.778673 H\n0.083178 0.033934 0.721327 H\n0.585760 0.654230 0.424994 H\n0.085760 0.345770 0.075006 H\n0.414240 0.345770 0.575006 H\n0.914240 0.654230 0.924994 H\n0.659534 0.708813 0.548899 H\n0.159534 0.291187 0.951101 H\n0.340466 0.291187 0.451101 H\n0.840466 0.708813 0.048899 H\n0.366595 0.239340 0.914157 S\n0.866595 0.760660 0.585843 S\n0.633405 0.760660 0.085843 S\n0.133405 0.239340 0.414157 S\n0.186109 0.640655 0.642246 N\n0.686109 0.359345 0.857754 N\n0.813891 0.359345 0.357754 N\n0.313891 0.640655 0.142246 N\n0.275502 0.369743 0.892355 O\n0.775502 0.630257 0.607645 O\n0.724498 0.630257 0.107645 O\n0.224498 0.369743 0.392355 O\n0.405659 0.233133 0.074134 O\n0.905659 0.766867 0.425866 O\n0.594341 0.766867 0.925866 O\n0.094341 0.233133 0.574134 O\n0.439082 0.352878 0.791843 O\n0.939082 0.647122 0.708157 O\n0.560918 0.647122 0.208157 O\n0.060918 0.352878 0.291843 O\n0.350482 0.011077 0.892862 O\n0.850482 0.988923 0.607138 O\n0.649518 0.988923 0.107138 O\n0.149518 0.011077 0.392862 O\n0.397723 0.800266 0.669820 O\n0.897723 0.199734 0.830180 O\n0.602277 0.199734 0.330180 O\n0.102277 0.800266 0.169820 O\n0.431556 0.903231 0.311900 O\n0.931556 0.096769 0.188100 O\n0.568444 0.096769 0.688100 O\n0.068444 0.903231 0.811900 O\n0.589097 0.706042 0.523974 O\n0.089097 0.293958 0.976026 O\n0.410903 0.293958 0.476026 O\n0.910903 0.706042 0.023974 O\n",
"nsites": 78,
"nelements": 5,
"elements": [
"Zn",
"H",
"S",
"N",
"O"
],
"chemical_system": "H-N-O-S-Zn",
"density": 1.8302983407034592,
"density_atomic": 0.10701201373962792,
"volume": 728.8901243348494,
"volume_molar": 5.627537086305595,
"formula_full": "Zn2 H40 S4 N4 O28",
"formula_reduced": "ZnH20S2(NO7)2",
"formula_anonymous": "AB2C2D14E20",
"energy": -427.02409257,
"energy_per_atom": -5.474667853461538,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -406.34409257,
"band_gap": 4.6715,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0007125,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:43.932000Z",
"spacegroup": 14
}
]
}