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=decomposes_to&page=123",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=decomposes_to&page=121",
"results": [
{
"id": "mp-1234710",
"created_at": "2022-09-04T14:40:24.913728Z",
"structure_string": "K4 Mg1 Zn4 H16 Br12 O8\n1.0\n5.726215 0.013748 -4.991905\n0.220480 13.162056 0.186412\n-1.080587 0.248152 13.765877\nK Mg Zn H Br O\n4 1 4 16 12 8\ndirect\n0.290655 0.803794 0.009845 K\n0.675802 0.325075 0.488710 K\n0.764427 0.152229 0.002989 K\n0.283101 0.710813 0.503913 K\n0.795131 0.474172 0.267213 Mg\n0.483349 0.930756 0.750961 Zn\n0.485741 0.418421 0.754285 Zn\n0.519781 0.065416 0.258115 Zn\n0.551083 0.556561 0.308952 Zn\n0.778404 0.267917 0.785351 H\n0.202441 0.780214 0.711151 H\n0.287137 0.733964 0.243653 H\n0.785596 0.222565 0.295923 H\n0.927405 0.323871 0.930660 H\n0.036948 0.854251 0.570579 H\n0.102596 0.653038 0.137683 H\n0.954417 0.159245 0.440584 H\n0.940514 0.154837 0.745326 H\n0.070144 0.655192 0.740030 H\n0.094536 0.855070 0.241531 H\n0.884491 0.345438 0.170776 H\n0.655294 0.136599 0.642017 H\n0.365005 0.655614 0.851831 H\n0.372968 0.880916 0.363494 H\n0.589055 0.348333 0.067521 H\n0.224977 0.386266 0.505866 Br\n0.715162 0.903498 0.991638 Br\n0.695237 0.581067 0.541141 Br\n0.294258 0.098940 0.021055 Br\n0.292305 0.356208 0.826562 Br\n0.719179 0.898046 0.699511 Br\n0.816098 0.629427 0.165429 Br\n0.321858 0.083693 0.334930 Br\n0.276282 0.098083 0.668498 Br\n0.637856 0.584679 0.815063 Br\n0.737485 0.900782 0.332163 Br\n0.148231 0.359213 0.159025 Br\n0.207330 0.825140 0.651799 O\n0.760999 0.306378 0.839753 O\n0.780166 0.183358 0.355446 O\n0.264803 0.682476 0.183726 O\n0.215117 0.698626 0.807647 O\n0.776205 0.190812 0.683663 O\n0.747192 0.346395 0.168388 O\n0.260274 0.823652 0.322750 O\n",
"nsites": 45,
"nelements": 6,
"elements": [
"K",
"Mg",
"Zn",
"H",
"Br",
"O"
],
"chemical_system": "Br-H-K-Mg-O-Zn",
"density": 2.656530411504891,
"density_atomic": 0.04658693684057676,
"volume": 965.9360123631361,
"volume_molar": 12.926672514675348,
"formula_full": "K4 Mg1 Zn4 H16 Br12 O8",
"formula_reduced": "K4MgZn4H16(Br3O2)4",
"formula_anonymous": "AB4C4D8E12F16",
"energy": -186.03451239,
"energy_per_atom": -4.134100275333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -174.13051239,
"band_gap": 2.1467,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:57.469000Z",
"spacegroup": 1
},
{
"id": "mp-1325463",
"created_at": "2022-09-04T14:40:24.914234Z",
"structure_string": "Sr14 Cr14 O42\n1.0\n2.776913 -4.809733 0.000000\n2.776913 4.809733 0.000000\n0.000000 0.000000 32.278374\nSr Cr O\n14 14 42\ndirect\n0.333945 0.664772 0.540245 Sr\n0.332240 0.664505 0.677324 Sr\n0.333935 0.662608 0.250000 Sr\n0.003280 0.999341 0.605516 Sr\n0.003280 0.999341 0.894484 Sr\n0.999341 0.003280 0.105516 Sr\n0.332240 0.664505 0.822676 Sr\n0.333945 0.664772 0.959755 Sr\n0.999341 0.003280 0.394484 Sr\n0.662608 0.333935 0.750000 Sr\n0.664772 0.333945 0.040245 Sr\n0.664505 0.332240 0.177325 Sr\n0.664505 0.332240 0.322676 Sr\n0.664772 0.333945 0.459755 Sr\n0.337638 0.676179 0.065844 Cr\n0.338998 0.675114 0.145435 Cr\n0.004618 0.004618 0.500000 Cr\n0.994919 0.991948 0.710549 Cr\n0.994919 0.991948 0.789451 Cr\n0.004618 0.004618 0.000000 Cr\n0.991948 0.994919 0.210549 Cr\n0.991948 0.994919 0.289451 Cr\n0.338998 0.675114 0.354565 Cr\n0.337638 0.676179 0.434156 Cr\n0.676179 0.337638 0.565844 Cr\n0.675114 0.338998 0.645435 Cr\n0.675114 0.338998 0.854565 Cr\n0.676179 0.337638 0.934156 Cr\n0.690878 0.846293 0.750000 O\n0.660174 0.825429 0.177341 O\n0.660174 0.825429 0.322659 O\n0.667312 0.824421 0.034587 O\n0.667312 0.824421 0.465413 O\n0.484401 0.514583 0.106325 O\n0.484401 0.514583 0.393675 O\n0.162750 0.327114 0.321631 O\n0.148696 0.302403 0.750000 O\n0.157238 0.314500 0.034806 O\n0.492798 0.984963 0.105620 O\n0.492798 0.984963 0.394380 O\n0.157238 0.314500 0.465194 O\n0.162750 0.327114 0.178369 O\n0.030619 0.515929 0.106044 O\n0.030619 0.515929 0.393956 O\n0.845448 0.150269 0.250000 O\n0.162501 0.821279 0.034036 O\n0.162501 0.821279 0.465964 O\n0.837476 0.171474 0.678128 O\n0.837476 0.171474 0.821872 O\n0.171474 0.837476 0.178128 O\n0.171474 0.837476 0.321872 O\n0.821279 0.162501 0.534036 O\n0.821279 0.162501 0.965964 O\n0.150269 0.845448 0.750000 O\n0.984963 0.492798 0.605620 O\n0.984963 0.492798 0.894380 O\n0.846293 0.690878 0.250000 O\n0.824421 0.667312 0.534587 O\n0.824421 0.667312 0.965413 O\n0.515929 0.030619 0.606044 O\n0.515929 0.030619 0.893956 O\n0.825429 0.660174 0.677341 O\n0.825429 0.660174 0.822659 O\n0.514583 0.484401 0.606325 O\n0.514583 0.484401 0.893675 O\n0.314500 0.157238 0.534806 O\n0.314500 0.157238 0.965194 O\n0.327114 0.162750 0.678369 O\n0.327114 0.162750 0.821631 O\n0.302403 0.148696 0.250000 O\n",
"nsites": 70,
"nelements": 3,
"elements": [
"Sr",
"Cr",
"O"
],
"chemical_system": "Cr-O-Sr",
"density": 5.058458409032564,
"density_atomic": 0.08118450613393284,
"volume": 862.2334892881977,
"volume_molar": 7.417844914970683,
"formula_full": "Sr14 Cr14 O42",
"formula_reduced": "SrCrO3",
"formula_anonymous": "ABC3",
"energy": -537.85143789,
"energy_per_atom": -7.683591969857144,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -481.01143789,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.4968986,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:54.534000Z",
"spacegroup": 63
},
{
"id": "mp-1222954",
"created_at": "2022-09-04T14:40:24.919011Z",
"structure_string": "La4 Lu4 C12\n1.0\n-4.209008 4.209008 4.209008\n4.209008 -4.209008 4.209008\n4.209008 4.209008 -4.209008\nLa Lu C\n4 4 12\ndirect\n0.888978 0.888978 0.888978 La\n0.611022 0.500000 0.000000 La\n0.000000 0.611022 0.500000 La\n0.500000 0.000000 0.611022 La\n0.099708 0.500000 0.000000 Lu\n0.400292 0.400292 0.400292 Lu\n0.000000 0.099708 0.500000 Lu\n0.500000 0.000000 0.099708 Lu\n0.750000 0.439036 0.689036 C\n0.250000 0.060964 0.810964 C\n0.250000 0.220108 0.970108 C\n0.750000 0.279892 0.529892 C\n0.060964 0.810964 0.250000 C\n0.439036 0.689036 0.750000 C\n0.279892 0.529892 0.750000 C\n0.220108 0.970108 0.250000 C\n0.689036 0.750000 0.439036 C\n0.810964 0.250000 0.060964 C\n0.970108 0.250000 0.220108 C\n0.529892 0.750000 0.279892 C\n",
"nsites": 20,
"nelements": 3,
"elements": [
"La",
"Lu",
"C"
],
"chemical_system": "C-La-Lu",
"density": 7.792188654112232,
"density_atomic": 0.06705493574970357,
"volume": 298.2629060246085,
"volume_molar": 8.980906017834222,
"formula_full": "La4 Lu4 C12",
"formula_reduced": "LaLuC3",
"formula_anonymous": "ABC3",
"energy": -151.58111326,
"energy_per_atom": -7.579055663,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -151.58111326,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0162796,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:58.191000Z",
"spacegroup": 199
},
{
"id": "mp-1183258",
"created_at": "2022-09-04T14:40:24.957629Z",
"structure_string": "Ac2 Th6\n1.0\n3.660249 -6.339737 0.000000\n3.660249 6.339737 0.000000\n0.000000 0.000000 6.011519\nAc Th\n2 6\ndirect\n0.333333 0.666667 0.750000 Ac\n0.666667 0.333333 0.250000 Ac\n0.161009 0.322018 0.250000 Th\n0.677982 0.838991 0.250000 Th\n0.161009 0.838991 0.250000 Th\n0.838991 0.677982 0.750000 Th\n0.322018 0.161009 0.750000 Th\n0.838991 0.161009 0.750000 Th\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Ac",
"Th"
],
"chemical_system": "Ac-Th",
"density": 10.988500269030464,
"density_atomic": 0.028674370654459127,
"volume": 278.9947893330983,
"volume_molar": 21.001823658380808,
"formula_full": "Ac2 Th6",
"formula_reduced": "AcTh3",
"formula_anonymous": "AB3",
"energy": -51.66248547,
"energy_per_atom": -6.45781068375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -51.66248547,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0015907,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:53.650000Z",
"spacegroup": 194
},
{
"id": "mp-1209285",
"created_at": "2022-09-04T14:40:24.969126Z",
"structure_string": "Pr4 Sb4 Ir4\n1.0\n4.606466 0.000000 0.000000\n0.000000 7.500691 0.000000\n0.000000 0.000000 8.029462\nPr Sb Ir\n4 4 4\ndirect\n0.250000 0.516834 0.190473 Pr\n0.750000 0.483166 0.809527 Pr\n0.750000 0.983166 0.690473 Pr\n0.250000 0.016834 0.309527 Pr\n0.250000 0.674050 0.587159 Sb\n0.750000 0.325950 0.412841 Sb\n0.750000 0.825950 0.087159 Sb\n0.250000 0.174050 0.912841 Sb\n0.250000 0.800264 0.908045 Ir\n0.750000 0.199736 0.091955 Ir\n0.750000 0.699736 0.408045 Ir\n0.250000 0.300264 0.591955 Ir\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Pr",
"Sb",
"Ir"
],
"chemical_system": "Ir-Pr-Sb",
"density": 10.89067452368065,
"density_atomic": 0.0432539380976797,
"volume": 277.4313860832876,
"volume_molar": 13.922757151962191,
"formula_full": "Pr4 Sb4 Ir4",
"formula_reduced": "PrSbIr",
"formula_anonymous": "ABC",
"energy": -81.18080473,
"energy_per_atom": -6.765067060833334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -81.18080473,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007399,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:54.119000Z",
"spacegroup": 62
},
{
"id": "mp-1216322",
"created_at": "2022-09-04T14:40:24.997632Z",
"structure_string": "W2 N4 O4 F8\n1.0\n7.849862 0.000000 0.000000\n0.000000 6.197546 0.000000\n0.000000 2.320515 7.612696\nW N O F\n2 4 4 8\ndirect\n0.260486 0.353559 0.260423 W\n0.760486 0.646441 0.739577 W\n0.745654 0.254416 0.461827 N\n0.245654 0.745584 0.538173 N\n0.256004 0.069304 0.884648 N\n0.756004 0.930696 0.115352 N\n0.194364 0.546801 0.035964 O\n0.694364 0.453199 0.964036 O\n0.107503 0.603871 0.187005 O\n0.607503 0.396129 0.812995 O\n0.220548 0.298718 0.503774 F\n0.720548 0.701282 0.496226 F\n0.913260 0.823777 0.826318 F\n0.454173 0.517082 0.293119 F\n0.598007 0.876633 0.725249 F\n0.954173 0.482918 0.706881 F\n0.098007 0.123367 0.274751 F\n0.413260 0.176223 0.173682 F\n",
"nsites": 18,
"nelements": 4,
"elements": [
"W",
"N",
"O",
"F"
],
"chemical_system": "F-N-O-W",
"density": 2.868134374580754,
"density_atomic": 0.04860178690280459,
"volume": 370.3567532608827,
"volume_molar": 12.390780553075691,
"formula_full": "W2 N4 O4 F8",
"formula_reduced": "WN2(OF2)2",
"formula_anonymous": "AB2C2D4",
"energy": -102.91201821,
"energy_per_atom": -5.717334345,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -88.48001821,
"band_gap": 3.0684,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0009433,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:50.401000Z",
"spacegroup": 4
},
{
"id": "mp-757764",
"created_at": "2022-09-04T14:40:24.955540Z",
"structure_string": "Li4 Mn4 P4 O20\n1.0\n7.815714 0.000000 0.000000\n0.000000 7.013058 0.000000\n0.000000 3.489132 6.258894\nLi Mn P O\n4 4 4 20\ndirect\n0.560502 0.282212 0.251631 Li\n0.939498 0.782212 0.251631 Li\n0.060502 0.217788 0.748369 Li\n0.439498 0.717788 0.748369 Li\n0.247706 0.499933 0.249863 Mn\n0.252294 0.999933 0.249863 Mn\n0.747706 0.000067 0.750137 Mn\n0.752294 0.500067 0.750137 Mn\n0.605328 0.748769 0.250340 P\n0.105328 0.751231 0.749660 P\n0.894672 0.248769 0.250340 P\n0.394672 0.251231 0.749660 P\n0.323963 0.251215 0.249147 O\n0.005533 0.425267 0.261144 O\n0.735783 0.847226 0.062678 O\n0.763050 0.151866 0.436782 O\n0.495177 0.569487 0.241971 O\n0.176037 0.751215 0.249147 O\n0.494467 0.925267 0.261144 O\n0.764217 0.347226 0.062678 O\n0.995177 0.930513 0.758029 O\n0.263050 0.348134 0.563218 O\n0.736950 0.651866 0.436782 O\n0.004823 0.069487 0.241971 O\n0.235783 0.652774 0.937322 O\n0.505533 0.074733 0.738856 O\n0.823963 0.248785 0.750853 O\n0.504823 0.430513 0.758029 O\n0.236950 0.848134 0.563218 O\n0.264217 0.152774 0.937322 O\n0.994467 0.574733 0.738856 O\n0.676037 0.748785 0.750853 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 3.3466038147086716,
"density_atomic": 0.09327736997516357,
"volume": 343.0628458812728,
"volume_molar": 6.4561648356975345,
"formula_full": "Li4 Mn4 P4 O20",
"formula_reduced": "LiMnPO5",
"formula_anonymous": "ABCD5",
"energy": -239.34474723,
"energy_per_atom": -7.4795233509375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -218.93274723,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0003655,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:52.224000Z",
"spacegroup": 14
},
{
"id": "mp-1175651",
"created_at": "2022-09-04T14:40:24.957405Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.197831 0.000000 -2.544683\n0.011804 8.501040 0.024111\n-0.030591 -0.046078 6.518462\nLi Mn Co O\n9 2 5 16\ndirect\n0.624063 0.250000 0.750000 Li\n0.375883 0.750175 0.251478 Li\n0.125546 0.250000 0.750000 Li\n0.498524 0.509967 0.998191 Li\n0.250334 0.990033 0.501809 Li\n0.997315 0.507093 0.996417 Li\n0.874405 0.749825 0.248522 Li\n0.750898 0.992907 0.503583 Li\n0.622140 0.750000 0.750000 Li\n0.999819 0.998022 0.995321 Mn\n0.754498 0.501978 0.504679 Mn\n0.500686 0.991571 0.992290 Co\n0.258397 0.508429 0.507710 Co\n0.376548 0.252176 0.248894 Co\n0.123224 0.750000 0.750000 Co\n0.877653 0.247824 0.251106 Co\n0.639838 0.004265 0.773749 O\n0.394410 0.498300 0.266031 O\n0.119213 0.007098 0.764566 O\n0.514056 0.248206 0.023842 O\n0.239337 0.739512 0.519799 O\n0.004213 0.230216 0.008427 O\n0.885551 0.494443 0.270730 O\n0.769296 0.727973 0.514614 O\n0.616088 0.495735 0.726251 O\n0.364821 0.005557 0.229270 O\n0.104647 0.492902 0.735434 O\n0.469537 0.760488 0.980201 O\n0.240214 0.251794 0.476158 O\n0.004682 0.772027 0.985386 O\n0.878379 0.001700 0.233969 O\n0.745786 0.269784 0.491573 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.177698106439821,
"density_atomic": 0.11135218845935974,
"volume": 287.37648036148886,
"volume_molar": 5.4081925495320675,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -209.10847728,
"energy_per_atom": -6.534639915,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -186.59047728,
"band_gap": 1.2031999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9998968,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:58.364000Z",
"spacegroup": 5
},
{
"id": "mp-1177166",
"created_at": "2022-09-04T14:40:24.966697Z",
"structure_string": "Li4 V5 Ni3 O16\n1.0\n-5.894045 0.000000 0.000000\n2.933942 5.113392 0.000000\n-0.017965 -0.077913 -9.542094\nLi V Ni O\n4 5 3 16\ndirect\n0.346280 0.653076 0.899779 Li\n0.994094 0.997924 0.988477 Li\n0.994935 0.000537 0.496086 Li\n0.670339 0.334904 0.398216 Li\n0.167282 0.354380 0.222524 V\n0.657878 0.846183 0.215703 V\n0.816753 0.181734 0.737690 V\n0.330611 0.662318 0.500847 V\n0.637984 0.339759 0.996238 V\n0.163252 0.826815 0.212002 Ni\n0.344226 0.173050 0.707605 Ni\n0.828043 0.657617 0.706065 Ni\n0.176952 0.354544 0.589916 O\n0.477763 0.520037 0.343419 O\n0.330403 0.643498 0.103060 O\n0.004945 0.020514 0.305879 O\n0.988881 0.012256 0.792856 O\n0.646847 0.824542 0.587204 O\n0.045893 0.518310 0.349399 O\n0.497036 0.960518 0.339002 O\n0.828708 0.171826 0.102300 O\n0.176235 0.826987 0.582129 O\n0.530620 0.026286 0.844174 O\n0.972305 0.464772 0.845059 O\n0.690639 0.309264 0.604317 O\n0.335842 0.169448 0.091844 O\n0.533338 0.477653 0.847222 O\n0.811617 0.670949 0.098827 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"V",
"Ni",
"O"
],
"chemical_system": "Li-Ni-O-V",
"density": 4.125823963837611,
"density_atomic": 0.09736251996269116,
"volume": 287.58499688308666,
"volume_molar": 6.185276184621818,
"formula_full": "Li4 V5 Ni3 O16",
"formula_reduced": "Li4V5Ni3O16",
"formula_anonymous": "A3B4C5D16",
"energy": -209.93351973,
"energy_per_atom": -7.497625704642857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -182.81851973,
"band_gap": 1.1340999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.0003303,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:55.130000Z",
"spacegroup": 1
},
{
"id": "mp-850332",
"created_at": "2022-09-04T14:40:24.968935Z",
"structure_string": "V4 O3 F9\n1.0\n2.625888 4.709348 0.000000\n-2.625888 4.709348 0.000000\n0.000000 2.836220 8.620795\nV O F\n4 3 9\ndirect\n0.750148 0.478105 0.620526 V\n0.521895 0.249852 0.379474 V\n0.216351 0.021723 0.129668 V\n0.978277 0.783649 0.870332 V\n0.705274 0.294726 0.500000 O\n0.839711 0.143707 0.792128 O\n0.856293 0.160289 0.207872 O\n0.334087 0.672822 0.294112 F\n0.327178 0.665913 0.705888 F\n0.779288 0.702931 0.750709 F\n0.172125 0.326757 0.546375 F\n0.168249 0.338727 0.951624 F\n0.297069 0.220712 0.249291 F\n0.219539 0.780461 0.000000 F\n0.661273 0.831751 0.048376 F\n0.673243 0.827875 0.453625 F\n",
"nsites": 16,
"nelements": 3,
"elements": [
"V",
"O",
"F"
],
"chemical_system": "F-O-V",
"density": 3.292442823794319,
"density_atomic": 0.07504222227041432,
"volume": 213.2133020040914,
"volume_molar": 8.02500322858143,
"formula_full": "V4 O3 F9",
"formula_reduced": "V4(OF3)3",
"formula_anonymous": "A3B4C9",
"energy": -115.56432707,
"energy_per_atom": -7.222770441875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -102.54532707,
"band_gap": 0.7861,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.0000909,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:54.980000Z",
"spacegroup": 5
},
{
"id": "mp-649213",
"created_at": "2022-09-04T14:40:24.970277Z",
"structure_string": "Th6 Fe1 Br15\n1.0\n-5.814514 5.814514 5.814514\n5.814514 -5.814514 5.814514\n5.814514 5.814514 -5.814514\nTh Fe Br\n6 1 15\ndirect\n0.238101 0.000000 0.238101 Th\n0.238101 0.238101 0.000000 Th\n0.761899 0.000000 0.761899 Th\n0.000000 0.238101 0.238101 Th\n0.000000 0.761899 0.761899 Th\n0.761899 0.761899 0.000000 Th\n0.000000 0.000000 0.000000 Fe\n0.000000 0.747605 0.252395 Br\n0.252395 0.747605 0.000000 Br\n0.495210 0.747605 0.747605 Br\n0.000000 0.252395 0.747605 Br\n0.747605 0.000000 0.252395 Br\n0.252395 0.504790 0.252395 Br\n0.747605 0.252395 0.000000 Br\n0.500000 0.500000 0.000000 Br\n0.252395 0.252395 0.504790 Br\n0.747605 0.495210 0.747605 Br\n0.747605 0.747605 0.495210 Br\n0.504790 0.252395 0.252395 Br\n0.252395 0.000000 0.747605 Br\n0.000000 0.500000 0.500000 Br\n0.500000 0.000000 0.500000 Br\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Th",
"Fe",
"Br"
],
"chemical_system": "Br-Fe-Th",
"density": 5.589109610900862,
"density_atomic": 0.027978371203406877,
"volume": 786.3216854210976,
"volume_molar": 21.524272146574045,
"formula_full": "Th6 Fe1 Br15",
"formula_reduced": "Th6FeBr15",
"formula_anonymous": "AB6C15",
"energy": -120.05104237,
"energy_per_atom": -5.456865562272728,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -112.04104237,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9853871,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:51.369000Z",
"spacegroup": 229
},
{
"id": "mp-1033873",
"created_at": "2022-09-04T14:40:24.971103Z",
"structure_string": "Ba1 Mg14 C1 O16\n1.0\n8.754181 0.000000 0.000000\n0.000000 8.639559 0.000000\n0.000000 0.000000 4.493575\nBa Mg C O\n1 14 1 16\ndirect\n-0.000000 0.000000 0.000000 Ba\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.000000 Mg\n-0.000000 0.266349 0.500000 Mg\n-0.000000 0.733651 0.500000 Mg\n0.500000 0.252693 0.500000 Mg\n0.500000 0.747307 0.500000 Mg\n0.263690 0.000000 0.500000 Mg\n0.247773 0.500000 0.500000 Mg\n0.736310 0.000000 0.500000 Mg\n0.752227 0.500000 0.500000 Mg\n0.257053 0.260105 0.000000 Mg\n0.257053 0.739895 0.000000 Mg\n0.742947 0.260105 -0.000000 Mg\n0.742947 0.739895 0.000000 Mg\n-0.000000 0.500000 0.000000 C\n0.280171 0.000000 0.000000 O\n0.259500 0.500000 0.000000 O\n0.719829 0.000000 -0.000000 O\n0.740500 0.500000 -0.000000 O\n0.248332 0.250236 0.500000 O\n0.248332 0.749764 0.500000 O\n0.751668 0.250236 0.500000 O\n0.751668 0.749764 0.500000 O\n-0.000000 0.000000 0.500000 O\n-0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n-0.000000 0.283487 -0.000000 O\n-0.000000 0.716513 0.000000 O\n0.500000 0.256807 0.000000 O\n0.500000 0.743193 0.000000 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Ba",
"Mg",
"C",
"O"
],
"chemical_system": "Ba-C-Mg-O",
"density": 3.642963323225164,
"density_atomic": 0.09415662587578276,
"volume": 339.85924731644883,
"volume_molar": 6.395875706022835,
"formula_full": "Ba1 Mg14 C1 O16",
"formula_reduced": "BaMg14CO16",
"formula_anonymous": "ABC14D16",
"energy": -193.89213597,
"energy_per_atom": -6.0591292490625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -182.90013597,
"band_gap": 0.8095999999999997,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:49.399000Z",
"spacegroup": 47
}
]
}