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=total_magnetization&page=28",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=total_magnetization&page=26",
"results": [
{
"id": "mp-1218646",
"created_at": "2022-09-04T14:45:16.015541Z",
"structure_string": "Sr1 Gd2 Fe3 O9\n1.0\n2.757392 -4.775943 0.000000\n2.757392 4.775943 0.000000\n0.000000 0.000000 6.728955\nSr Gd Fe O\n1 2 3 9\ndirect\n0.000000 0.000000 0.500000 Sr\n0.666667 0.333333 0.850906 Gd\n0.333333 0.666667 0.149094 Gd\n0.666667 0.333333 0.338582 Fe\n0.333333 0.666667 0.661418 Fe\n0.000000 0.000000 0.000000 Fe\n0.827260 0.172740 0.154389 O\n0.500000 0.500000 0.500000 O\n0.172740 0.827260 0.845611 O\n0.000000 0.500000 0.500000 O\n0.654520 0.827260 0.845611 O\n0.345480 0.172740 0.154389 O\n0.827260 0.654520 0.154389 O\n0.500000 0.000000 0.500000 O\n0.172740 0.345480 0.845611 O\n",
"nsites": 15,
"nelements": 4,
"elements": [
"Sr",
"Gd",
"Fe",
"O"
],
"chemical_system": "Fe-Gd-O-Sr",
"density": 6.686500145292283,
"density_atomic": 0.08463616825531607,
"volume": 177.22919538075658,
"volume_molar": 7.11532774242972,
"formula_full": "Sr1 Gd2 Fe3 O9",
"formula_reduced": "SrGd2(FeO3)3",
"formula_anonymous": "AB2C3D9",
"energy": -137.12175308,
"energy_per_atom": -9.141450205333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -124.17075308,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:52.817000Z",
"spacegroup": 164
},
{
"id": "mp-1519609",
"created_at": "2022-09-04T14:45:00.091791Z",
"structure_string": "Na1 Sr1 Ce1 Sb1 O6\n1.0\n-0.000000 -4.209981 -4.209981\n4.209981 0.000000 -4.209981\n4.209981 -4.209981 -0.000000\nNa Sr Ce Sb O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 Sr\n0.000000 0.000000 0.000000 Ce\n0.500000 0.500000 0.500000 Sb\n0.737485 0.262515 0.262515 O\n0.262515 0.737485 0.737485 O\n0.737485 0.262515 0.737485 O\n0.262515 0.737485 0.262515 O\n0.737485 0.737485 0.262515 O\n0.262515 0.262515 0.737485 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Na",
"Sr",
"Ce",
"Sb",
"O"
],
"chemical_system": "Ce-Na-O-Sb-Sr",
"density": 5.212808374417071,
"density_atomic": 0.06700845380036762,
"volume": 149.23490146171883,
"volume_molar": 8.987135829072006,
"formula_full": "Na1 Sr1 Ce1 Sb1 O6",
"formula_reduced": "NaSrCeSbO6",
"formula_anonymous": "ABCDE6",
"energy": -70.7698807,
"energy_per_atom": -7.0769880700000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -66.6478807,
"band_gap": 1.9744,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:46.395000Z",
"spacegroup": 216
},
{
"id": "mp-1517918",
"created_at": "2022-09-04T14:44:43.068212Z",
"structure_string": "Ba2 Tb2 Nb2 Sn2 O12\n1.0\n5.949766 0.032711 -0.005394\n0.035005 5.986743 0.017059\n-0.006373 0.025955 8.498745\nBa Tb Nb Sn O\n2 2 2 2 12\ndirect\n0.995037 0.020322 0.250837 Ba\n0.004963 0.979678 0.749163 Ba\n0.500000 0.000000 -0.000000 Tb\n-0.000000 0.500000 0.500000 Tb\n-0.000000 0.500000 -0.000000 Nb\n0.500000 0.000000 0.500000 Nb\n0.497007 0.515891 0.252483 Sn\n0.502993 0.484109 0.747517 Sn\n0.196456 0.229307 0.972092 O\n0.304821 0.724562 0.543298 O\n0.803544 0.770693 0.027908 O\n0.695179 0.275438 0.456702 O\n0.267788 0.699372 0.950707 O\n0.227182 0.198094 0.521918 O\n0.732212 0.300628 0.049293 O\n0.772818 0.801906 0.478082 O\n0.444551 0.971954 0.265424 O\n0.090486 0.501461 0.234970 O\n0.555449 0.028046 0.734576 O\n0.909514 0.498539 0.765030 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Ba",
"Tb",
"Nb",
"Sn",
"O"
],
"chemical_system": "Ba-Nb-O-Sn-Tb",
"density": 6.625090177422724,
"density_atomic": 0.06606976231583475,
"volume": 302.7103367557697,
"volume_molar": 9.114821287251234,
"formula_full": "Ba2 Tb2 Nb2 Sn2 O12",
"formula_reduced": "BaTbNbSnO6",
"formula_anonymous": "ABCDE6",
"energy": -160.75452727,
"energy_per_atom": -8.037726363500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -152.51052727,
"band_gap": 1.7967,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:46.052000Z",
"spacegroup": 2
},
{
"id": "mp-1029421",
"created_at": "2022-09-04T14:45:05.281645Z",
"structure_string": "Te2 Mo1 W3 Se6\n1.0\n1.688963 -2.925370 0.000000\n1.688963 2.925370 0.000000\n0.000000 0.000000 38.521538\nTe Mo W Se\n2 1 3 6\ndirect\n0.333333 0.666667 0.045051 Te\n0.333333 0.666667 0.142788 Te\n0.000000 0.000000 0.093913 Mo\n0.000000 0.000000 0.469667 W\n0.333333 0.666667 0.281814 W\n0.333333 0.666667 0.657533 W\n0.000000 0.000000 0.325013 Se\n0.000000 0.000000 0.700737 Se\n0.333333 0.666667 0.426464 Se\n0.333333 0.666667 0.512864 Se\n0.000000 0.000000 0.238587 Se\n0.000000 0.000000 0.614315 Se\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Te",
"Mo",
"W",
"Se"
],
"chemical_system": "Mo-Se-Te-W",
"density": 6.004343352929447,
"density_atomic": 0.031524390103492186,
"volume": 380.6576419275649,
"volume_molar": 19.10311584214561,
"formula_full": "Te2 Mo1 W3 Se6",
"formula_reduced": "Te2Mo(WSe2)3",
"formula_anonymous": "AB2C3D6",
"energy": -85.38931407999999,
"energy_per_atom": -7.115776173333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -82.55731408,
"band_gap": 1.7755,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:50.137000Z",
"spacegroup": 156
},
{
"id": "mp-841",
"created_at": "2022-09-04T14:44:57.165776Z",
"structure_string": "Li4 O4\n1.0\n1.590181 -2.754274 0.000000\n1.590181 2.754274 0.000000\n0.000000 0.000000 7.703522\nLi O\n4 4\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.333333 0.666667 0.250000 Li\n0.666667 0.333333 0.750000 Li\n0.333333 0.666667 0.649310 O\n0.666667 0.333333 0.149310 O\n0.666667 0.333333 0.350690 O\n0.333333 0.666667 0.850690 O\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Li",
"O"
],
"chemical_system": "Li-O",
"density": 2.2580681737150843,
"density_atomic": 0.11855420474348913,
"volume": 67.47968169757684,
"volume_molar": 5.079651770285043,
"formula_full": "Li4 O4",
"formula_reduced": "LiO",
"formula_anonymous": "AB",
"energy": -40.62889738,
"energy_per_atom": -5.0786121725,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -38.76889738,
"band_gap": 1.9891,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:45.621000Z",
"spacegroup": 194
},
{
"id": "mp-1221015",
"created_at": "2022-09-04T14:45:08.867952Z",
"structure_string": "Na4 Mo4 As4 O24\n1.0\n6.651702 0.000000 0.000000\n0.000000 7.599246 0.000000\n0.000000 0.000000 10.288669\nNa Mo As O\n4 4 4 24\ndirect\n0.013453 0.371141 0.012160 Na\n0.486547 0.628859 0.512160 Na\n0.513453 0.128859 0.987840 Na\n0.986547 0.871141 0.487840 Na\n0.245055 0.801269 0.823224 Mo\n0.254945 0.198731 0.323224 Mo\n0.745055 0.698731 0.176776 Mo\n0.754945 0.301269 0.676776 Mo\n0.252348 0.209789 0.660184 As\n0.247652 0.790211 0.160184 As\n0.752348 0.290211 0.339816 As\n0.747652 0.709789 0.839816 As\n0.256328 0.914897 0.022797 O\n0.243672 0.085103 0.522797 O\n0.756328 0.585103 0.977203 O\n0.743672 0.414897 0.477203 O\n0.047580 0.352305 0.665109 O\n0.452420 0.647695 0.165109 O\n0.547580 0.147695 0.334891 O\n0.952420 0.852305 0.834891 O\n0.954040 0.145957 0.339221 O\n0.545960 0.854043 0.839221 O\n0.454040 0.354043 0.660779 O\n0.045960 0.645957 0.160779 O\n0.243592 0.591144 0.891266 O\n0.256408 0.408856 0.391266 O\n0.743592 0.908856 0.108734 O\n0.756408 0.091144 0.608734 O\n0.250350 0.242317 0.155830 O\n0.249650 0.757683 0.655830 O\n0.750350 0.257683 0.844170 O\n0.749650 0.742317 0.344170 O\n0.255200 0.090727 0.801531 O\n0.244800 0.909273 0.301531 O\n0.755200 0.409273 0.198469 O\n0.744800 0.590727 0.698469 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Na",
"Mo",
"As",
"O"
],
"chemical_system": "As-Mo-Na-O",
"density": 3.7018308260267627,
"density_atomic": 0.06922134239780127,
"volume": 520.0708156324847,
"volume_molar": 8.699832380296755,
"formula_full": "Na4 Mo4 As4 O24",
"formula_reduced": "NaMoAsO6",
"formula_anonymous": "ABCD6",
"energy": -255.17853665,
"energy_per_atom": -7.088292684722223,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -225.88253665,
"band_gap": 2.6956,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:46.065000Z",
"spacegroup": 19
},
{
"id": "mp-556192",
"created_at": "2022-09-04T14:44:31.698978Z",
"structure_string": "C16 O20 F24\n1.0\n7.813745 0.000000 0.000000\n0.000000 5.071034 0.000000\n0.000000 2.348482 20.802576\nC O F\n16 20 24\ndirect\n0.811664 0.751148 0.744210 C\n0.755642 0.031514 0.149341 C\n0.750708 0.327718 0.453911 C\n0.214384 0.520067 0.156519 C\n0.250708 0.672282 0.046089 C\n0.255642 0.968486 0.350659 C\n0.249292 0.672282 0.546089 C\n0.311664 0.248852 0.755790 C\n0.188336 0.248852 0.255790 C\n0.785616 0.479933 0.843481 C\n0.744358 0.031514 0.649341 C\n0.714384 0.479933 0.343481 C\n0.688336 0.751148 0.244210 C\n0.244358 0.968486 0.850659 C\n0.285616 0.520067 0.656519 C\n0.749292 0.327718 0.953911 C\n0.294815 0.062150 0.287121 O\n0.205185 0.062150 0.787121 O\n0.148609 0.717386 0.171416 O\n0.257057 0.291728 0.195051 O\n0.562778 0.654230 0.223705 O\n0.648609 0.282614 0.328584 O\n0.851391 0.282614 0.828584 O\n0.351391 0.717386 0.671416 O\n0.757057 0.708272 0.304949 O\n0.937222 0.654230 0.723705 O\n0.268926 0.470171 0.096697 O\n0.768926 0.529829 0.403303 O\n0.731074 0.529829 0.903303 O\n0.062778 0.345770 0.276295 O\n0.742943 0.708272 0.804949 O\n0.437222 0.345770 0.776295 O\n0.242943 0.291728 0.695051 O\n0.705185 0.937850 0.712879 O\n0.231074 0.470171 0.596697 O\n0.794815 0.937850 0.212879 O\n0.102491 0.847063 0.355872 F\n0.258243 0.163483 0.389442 F\n0.741757 0.836517 0.610558 F\n0.342331 0.889350 0.055698 F\n0.621387 0.209724 0.630387 F\n0.689533 0.428124 0.006330 F\n0.878613 0.209724 0.130387 F\n0.085491 0.742949 0.036106 F\n0.657669 0.110650 0.944302 F\n0.241757 0.163483 0.889442 F\n0.810467 0.428124 0.506330 F\n0.758243 0.836517 0.110558 F\n0.378613 0.790276 0.369613 F\n0.602491 0.152937 0.144128 F\n0.310467 0.571876 0.993670 F\n0.897509 0.152937 0.644128 F\n0.585491 0.257051 0.463894 F\n0.189533 0.571876 0.493670 F\n0.397509 0.847063 0.855872 F\n0.121387 0.790276 0.869613 F\n0.914509 0.257051 0.963894 F\n0.414509 0.742949 0.536106 F\n0.842331 0.110650 0.444302 F\n0.157669 0.889350 0.555698 F\n",
"nsites": 60,
"nelements": 3,
"elements": [
"C",
"O",
"F"
],
"chemical_system": "C-F-O",
"density": 1.9503197073703036,
"density_atomic": 0.07279111580157281,
"volume": 824.2764153191284,
"volume_molar": 8.27318099700002,
"formula_full": "C16 O20 F24",
"formula_reduced": "C4O5F6",
"formula_anonymous": "A4B5C6",
"energy": -403.17572115,
"energy_per_atom": -6.7195953525,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -378.34772115,
"band_gap": 5.3849,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:46.373000Z",
"spacegroup": 14
},
{
"id": "mp-561027",
"created_at": "2022-09-04T14:44:57.127386Z",
"structure_string": "Al16 P16 O64\n1.0\n9.035716 0.000000 0.000000\n0.000000 10.208687 0.000000\n0.000000 0.000000 20.052793\nAl P O\n16 16 64\ndirect\n0.861490 0.346749 0.547500 Al\n0.638510 0.846749 0.452500 Al\n0.695696 0.579973 0.794930 Al\n0.804304 0.579973 0.294930 Al\n0.695696 0.079973 0.705070 Al\n0.195696 0.420027 0.705070 Al\n0.804304 0.079973 0.205070 Al\n0.138510 0.653251 0.452500 Al\n0.304304 0.420027 0.205070 Al\n0.361490 0.153251 0.547500 Al\n0.304304 0.920027 0.294930 Al\n0.138510 0.153251 0.047500 Al\n0.861490 0.846749 0.952500 Al\n0.195696 0.920027 0.794930 Al\n0.361490 0.653251 0.952500 Al\n0.638510 0.346749 0.047500 Al\n0.846099 0.355821 0.705305 P\n0.793917 0.077822 0.047241 P\n0.706083 0.577822 0.952759 P\n0.706083 0.077822 0.547241 P\n0.346099 0.144179 0.705305 P\n0.293917 0.922178 0.452759 P\n0.793917 0.577822 0.452759 P\n0.653901 0.855821 0.294695 P\n0.206083 0.422178 0.547241 P\n0.846099 0.855821 0.794695 P\n0.153901 0.144179 0.205305 P\n0.206083 0.922178 0.952759 P\n0.653901 0.355821 0.205305 P\n0.153901 0.644179 0.294695 P\n0.293917 0.422178 0.047241 P\n0.346099 0.644179 0.794695 P\n0.310178 0.786579 0.775420 O\n0.753087 0.947560 0.254235 O\n0.689822 0.213421 0.224580 O\n0.220637 0.461979 0.620963 O\n0.246913 0.552440 0.754235 O\n0.550776 0.133930 0.533914 O\n0.246913 0.052440 0.745765 O\n0.279363 0.961979 0.379037 O\n0.686404 0.878646 0.369310 O\n0.821028 0.682909 0.971072 O\n0.178972 0.817091 0.471072 O\n0.813596 0.378646 0.630690 O\n0.990149 0.117783 0.220700 O\n0.313596 0.621354 0.869310 O\n0.449224 0.866070 0.466086 O\n0.509851 0.117783 0.720700 O\n0.253087 0.552440 0.254235 O\n0.265540 0.543392 0.003761 O\n0.449224 0.366070 0.033914 O\n0.313596 0.121354 0.630690 O\n0.550776 0.633930 0.966086 O\n0.779363 0.538021 0.379037 O\n0.990149 0.617783 0.279300 O\n0.234460 0.043392 0.996239 O\n0.765540 0.456608 0.496239 O\n0.009851 0.882217 0.779300 O\n0.279363 0.461979 0.120963 O\n0.186404 0.621354 0.369310 O\n0.490149 0.882217 0.279300 O\n0.050776 0.366070 0.533914 O\n0.949224 0.633930 0.466086 O\n0.810178 0.213421 0.724580 O\n0.821028 0.182909 0.528928 O\n0.678972 0.182909 0.028928 O\n0.734460 0.456608 0.996239 O\n0.186404 0.121354 0.130690 O\n0.050776 0.866070 0.966086 O\n0.678972 0.682909 0.471072 O\n0.686404 0.378646 0.130690 O\n0.234460 0.543392 0.503761 O\n0.779363 0.038021 0.120963 O\n0.321028 0.817091 0.971072 O\n0.753087 0.447560 0.245765 O\n0.734460 0.956608 0.503761 O\n0.189822 0.286579 0.224580 O\n0.720637 0.038021 0.620963 O\n0.810178 0.713421 0.775420 O\n0.765540 0.956608 0.003761 O\n0.813596 0.878646 0.869310 O\n0.189822 0.786579 0.275420 O\n0.509851 0.617783 0.779300 O\n0.746913 0.947560 0.754235 O\n0.720637 0.538021 0.879037 O\n0.009851 0.382217 0.720700 O\n0.490149 0.382217 0.220700 O\n0.746913 0.447560 0.745765 O\n0.253087 0.052440 0.245765 O\n0.220637 0.961979 0.879037 O\n0.321028 0.317091 0.528928 O\n0.689822 0.713421 0.275420 O\n0.178972 0.317091 0.028928 O\n0.310178 0.286579 0.724580 O\n0.265540 0.043392 0.496239 O\n0.949224 0.133930 0.033914 O\n",
"nsites": 96,
"nelements": 3,
"elements": [
"Al",
"P",
"O"
],
"chemical_system": "Al-O-P",
"density": 1.7516764166751935,
"density_atomic": 0.051899586966458175,
"volume": 1849.725703251611,
"volume_molar": 11.603446408719991,
"formula_full": "Al16 P16 O64",
"formula_reduced": "AlPO4",
"formula_anonymous": "ABC4",
"energy": -761.6591771999999,
"energy_per_atom": -7.933949762499999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -717.6911772,
"band_gap": 5.5343,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:48.319000Z",
"spacegroup": 61
},
{
"id": "mp-1522016",
"created_at": "2022-09-04T14:45:16.815603Z",
"structure_string": "Sr2 Dy1 Bi1 O6\n1.0\n0.000000 -4.297492 -4.297492\n4.297492 0.000000 -4.297492\n4.297492 -4.297492 0.000000\nSr Dy Bi O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Sr\n0.500000 0.500000 0.500000 Dy\n0.000000 0.000000 0.000000 Bi\n0.755431 0.244569 0.244569 O\n0.244569 0.755431 0.755431 O\n0.755431 0.244569 0.755431 O\n0.244569 0.755431 0.244569 O\n0.755431 0.755431 0.244569 O\n0.244569 0.244569 0.755431 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Sr",
"Dy",
"Bi",
"O"
],
"chemical_system": "Bi-Dy-O-Sr",
"density": 6.723470801970978,
"density_atomic": 0.06299771155695896,
"volume": 158.73592473210024,
"volume_molar": 9.55930082405473,
"formula_full": "Sr2 Dy1 Bi1 O6",
"formula_reduced": "Sr2DyBiO6",
"formula_anonymous": "ABC2D6",
"energy": -69.16351171,
"energy_per_atom": -6.916351171,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -65.04151171,
"band_gap": 1.9765,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:01.668000Z",
"spacegroup": 225
},
{
"id": "mp-1245107",
"created_at": "2022-09-04T14:45:24.449937Z",
"structure_string": "Hf34 O68\n1.0\n10.913332 -0.048538 0.057436\n-0.053099 11.234502 0.235217\n0.054936 0.228295 10.847734\nHf O\n34 68\ndirect\n0.733194 0.668949 0.745051 Hf\n0.394034 0.418653 0.458402 Hf\n0.651205 0.538532 0.232705 Hf\n0.956507 0.542063 0.357647 Hf\n0.676450 0.095848 0.062483 Hf\n0.413698 0.726763 0.555177 Hf\n0.396372 0.000007 0.543572 Hf\n0.445924 0.168029 0.884966 Hf\n0.160967 0.387852 0.953678 Hf\n0.199776 0.246462 0.678531 Hf\n0.918968 0.923342 0.131392 Hf\n0.095025 0.850413 0.443015 Hf\n0.926261 0.585039 0.021241 Hf\n0.679932 0.425738 0.518974 Hf\n0.915276 0.253578 0.447583 Hf\n0.191696 0.184556 0.384002 Hf\n0.272891 0.965435 0.217851 Hf\n0.927161 0.453656 0.708944 Hf\n0.152183 0.719492 0.126229 Hf\n0.170421 0.576756 0.555647 Hf\n0.443347 0.627632 0.047440 Hf\n0.681444 0.370626 0.945684 Hf\n0.632034 0.179579 0.378372 Hf\n0.195240 0.682032 0.820535 Hf\n0.908783 0.907251 0.746659 Hf\n0.558910 0.888458 0.815603 Hf\n0.588691 0.869134 0.243510 Hf\n0.473137 0.513533 0.775140 Hf\n0.803233 0.916260 0.488128 Hf\n0.683396 0.139447 0.687180 Hf\n0.940819 0.264726 0.145831 Hf\n0.399097 0.298159 0.179002 Hf\n0.156007 0.958972 0.911310 Hf\n0.962978 0.175875 0.857935 Hf\n0.345238 0.543291 0.913063 O\n0.744243 0.328240 0.372691 O\n0.304156 0.634576 0.154960 O\n0.546229 0.056119 0.477755 O\n0.502803 0.083834 0.728594 O\n0.773724 0.531895 0.631405 O\n0.506260 0.441632 0.610585 O\n0.957023 0.373347 0.298712 O\n0.517247 0.350005 0.852655 O\n0.027461 0.598210 0.196721 O\n0.260418 0.369386 0.093237 O\n0.781338 0.566385 0.364066 O\n0.504824 0.207015 0.059936 O\n0.613277 0.064151 0.238190 O\n0.299931 0.143185 0.226231 O\n0.221182 0.769901 0.558230 O\n0.494386 0.752995 0.916284 O\n0.861237 0.088696 0.735438 O\n0.418237 0.871960 0.678328 O\n0.228195 0.996673 0.409617 O\n0.321922 0.619257 0.695235 O\n0.268866 0.344239 0.342469 O\n0.672855 0.188356 0.875210 O\n0.698683 0.964547 0.644366 O\n0.963966 0.985062 0.920915 O\n0.802428 0.104598 0.446269 O\n0.115906 0.582563 0.960206 O\n0.577538 0.692519 0.182016 O\n0.183617 0.810554 0.279425 O\n0.877995 0.589071 0.839842 O\n0.312308 0.047778 0.923618 O\n0.687581 0.830367 0.389159 O\n0.013167 0.463624 0.523830 O\n0.065946 0.221209 0.007672 O\n0.838795 0.316104 0.604544 O\n0.745792 0.276865 0.100646 O\n0.082797 0.832221 0.785538 O\n0.491506 0.289837 0.339691 O\n0.514425 0.462285 0.123386 O\n0.308230 0.164044 0.551835 O\n0.982061 0.936842 0.564268 O\n0.959385 0.764522 0.056608 O\n0.561208 0.676531 0.668652 O\n0.082917 0.575269 0.719403 O\n0.939027 0.897251 0.319664 O\n0.289380 0.281703 0.837772 O\n0.112638 0.102215 0.775619 O\n0.028947 0.168802 0.294954 O\n0.556623 0.500455 0.391813 O\n0.233011 0.792603 0.962228 O\n0.076535 0.219964 0.530564 O\n0.564969 0.001198 0.950143 O\n0.839779 0.346078 0.851322 O\n0.990519 0.415818 0.046143 O\n0.252294 0.406818 0.590581 O\n0.048313 0.675083 0.442697 O\n0.336115 0.588567 0.451841 O\n0.732621 0.909858 0.122880 O\n0.742244 0.827250 0.835980 O\n0.058787 0.330880 0.777305 O\n0.834508 0.776971 0.624619 O\n0.764845 0.519693 0.083959 O\n0.617944 0.254904 0.560520 O\n0.631445 0.542841 0.866893 O\n0.869036 0.099190 0.090630 O\n0.435977 0.857422 0.428293 O\n0.422883 0.896861 0.168131 O\n0.124352 0.950110 0.101179 O\n",
"nsites": 102,
"nelements": 2,
"elements": [
"Hf",
"O"
],
"chemical_system": "Hf-O",
"density": 8.93962574286424,
"density_atomic": 0.07672952373311903,
"volume": 1329.344886262775,
"volume_molar": 7.848531395745708,
"formula_full": "Hf34 O68",
"formula_reduced": "HfO2",
"formula_anonymous": "AB2",
"energy": -1061.8605761899998,
"energy_per_atom": -10.410397805784312,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1015.14457619,
"band_gap": 3.7102,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:06.889000Z",
"spacegroup": 1
},
{
"id": "mp-756945",
"created_at": "2022-09-04T14:44:57.264264Z",
"structure_string": "Mn6 O4 F4\n1.0\n-2.806211 0.000042 5.175540\n6.159909 -0.000188 0.040824\n-0.000180 5.930854 -0.000051\nMn O F\n6 4 4\ndirect\n0.999996 0.999997 0.999999 Mn\n0.776331 0.657399 0.565195 Mn\n0.223669 0.342605 0.434802 Mn\n0.499998 0.999998 0.499999 Mn\n0.723633 0.342600 0.065161 Mn\n0.276375 0.657404 0.934851 Mn\n0.577813 0.337828 0.379039 O\n0.922188 0.662173 0.879054 O\n0.077813 0.337826 0.120948 O\n0.422186 0.662170 0.620955 O\n0.903977 0.112812 0.652021 F\n0.403983 0.112809 0.847978 F\n0.596018 0.887193 0.152020 F\n0.096019 0.887188 0.347978 F\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Mn",
"O",
"F"
],
"chemical_system": "F-Mn-O",
"density": 4.1095115652770415,
"density_atomic": 0.07377734787901381,
"volume": 189.7601418657439,
"volume_molar": 8.162587749664848,
"formula_full": "Mn6 O4 F4",
"formula_reduced": "Mn3(OF)2",
"formula_anonymous": "A2B2C3",
"energy": -115.37696617999998,
"energy_per_atom": -8.241211869999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -100.77296618,
"band_gap": 0.8096000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:44.086000Z",
"spacegroup": 14
},
{
"id": "mp-758596",
"created_at": "2022-09-04T14:46:09.589580Z",
"structure_string": "Li4 Fe4 Si4 O16\n1.0\n5.732473 0.000035 -0.000033\n0.000035 5.732419 0.000000\n-0.000046 0.000000 8.063755\nLi Fe Si O\n4 4 4 16\ndirect\n0.000000 0.220772 0.999998 Li\n0.000001 0.779225 0.499996 Li\n0.220782 0.000002 0.250002 Li\n0.779220 0.000003 0.750001 Li\n0.500049 0.774520 0.500055 Fe\n0.774543 0.500057 0.749957 Fe\n0.225429 0.499948 0.249950 Fe\n0.499950 0.225448 0.000050 Fe\n0.256432 0.256426 0.625002 Si\n0.256462 0.743550 0.875000 Si\n0.743546 0.256451 0.374999 Si\n0.743560 0.743571 0.124999 Si\n0.982542 0.258389 0.260479 O\n0.982526 0.741631 0.239541 O\n0.258397 0.982550 0.989516 O\n0.258370 0.017475 0.510454 O\n0.741614 0.017458 0.489516 O\n0.741624 0.982530 0.010455 O\n0.017483 0.258367 0.739547 O\n0.017464 0.741621 0.760486 O\n0.259348 0.494862 0.501268 O\n0.259306 0.505156 0.998668 O\n0.505157 0.259309 0.251327 O\n0.505129 0.740647 0.248725 O\n0.494868 0.259355 0.748735 O\n0.494849 0.740701 0.751338 O\n0.740703 0.494842 0.498663 O\n0.740645 0.505132 0.001270 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Fe",
"Si",
"O"
],
"chemical_system": "Fe-Li-O-Si",
"density": 3.8820095056023,
"density_atomic": 0.10566733698156572,
"volume": 264.9825461664162,
"volume_molar": 5.699150685561989,
"formula_full": "Li4 Fe4 Si4 O16",
"formula_reduced": "LiFeSiO4",
"formula_anonymous": "ABCD4",
"energy": -211.83090393,
"energy_per_atom": -7.5653894260714285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -191.81490393,
"band_gap": 1.3901,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:19.136000Z",
"spacegroup": 95
}
]
}