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=49",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-decomposes_to&page=47",
"results": [
{
"id": "mp-1027570",
"created_at": "2022-09-04T14:42:19.960616Z",
"structure_string": "Te2 Mo3 W1 Se2 S4\n1.0\n1.656057 -2.868375 0.000000\n1.656057 2.868375 0.000000\n0.000000 0.000000 37.718870\nTe Mo W Se S\n2 3 1 2 4\ndirect\n0.333333 0.666667 0.418574 Te\n0.333333 0.666667 0.520568 Te\n0.000000 0.000000 0.093930 Mo\n0.333333 0.666667 0.281749 Mo\n0.333333 0.666667 0.657655 Mo\n0.000000 0.000000 0.469569 W\n0.000000 0.000000 0.702144 Se\n0.000000 0.000000 0.613137 Se\n0.000000 0.000000 0.322288 S\n0.333333 0.666667 0.053396 S\n0.333333 0.666667 0.134472 S\n0.000000 0.000000 0.241264 S\n",
"nsites": 12,
"nelements": 5,
"elements": [
"Te",
"Mo",
"W",
"Se",
"S"
],
"chemical_system": "Mo-S-Se-Te-W",
"density": 4.694353743773621,
"density_atomic": 0.03348739520493633,
"volume": 358.34378656692587,
"volume_molar": 17.983306026478537,
"formula_full": "Te2 Mo3 W1 Se2 S4",
"formula_reduced": "Te2Mo3W(SeS2)2",
"formula_anonymous": "AB2C2D3E4",
"energy": -85.07880285,
"energy_per_atom": -7.0899002375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -82.12280285,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0125459,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:42.807000Z",
"spacegroup": 156
},
{
"id": "mp-645709",
"created_at": "2022-09-04T14:42:20.002880Z",
"structure_string": "Sn4 S4 O16\n1.0\n7.343151 0.000000 0.000000\n0.000000 5.419079 0.000000\n0.000000 0.506290 9.123499\nSn S O\n4 4 16\ndirect\n0.223123 0.278076 0.210488 Sn\n0.776877 0.721924 0.789512 Sn\n0.276877 0.278076 0.710488 Sn\n0.723123 0.721924 0.289512 Sn\n0.176984 0.763171 0.418457 S\n0.323016 0.763171 0.918457 S\n0.823016 0.236829 0.581543 S\n0.676984 0.236829 0.081543 S\n0.304829 0.563840 0.372279 O\n0.195171 0.563840 0.872279 O\n0.222093 0.005032 0.911971 O\n0.777907 0.994968 0.088029 O\n0.695171 0.436160 0.627721 O\n0.027196 0.790078 0.305596 O\n0.888875 0.297400 0.432983 O\n0.472804 0.790078 0.805596 O\n0.277907 0.005032 0.411971 O\n0.527196 0.209922 0.194404 O\n0.611125 0.297400 0.932983 O\n0.388875 0.702600 0.067017 O\n0.111125 0.702600 0.567017 O\n0.722093 0.994968 0.588029 O\n0.972804 0.209922 0.694404 O\n0.804829 0.436160 0.127721 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Sn",
"S",
"O"
],
"chemical_system": "O-S-Sn",
"density": 3.929330809901603,
"density_atomic": 0.06610615107702661,
"volume": 363.05244835741985,
"volume_molar": 9.109803946962554,
"formula_full": "Sn4 S4 O16",
"formula_reduced": "SnSO4",
"formula_anonymous": "ABC4",
"energy": -155.68172714,
"energy_per_atom": -6.486738630833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -144.68972714,
"band_gap": 4.1994,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0038242,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:47.832000Z",
"spacegroup": 14
},
{
"id": "mp-611316",
"created_at": "2022-09-04T14:42:21.623566Z",
"structure_string": "As1 N1 O2 F6\n1.0\n3.693077 3.251806 0.000000\n-3.693077 3.251806 0.000000\n0.000000 0.727575 6.098026\nAs N O F\n1 1 2 6\ndirect\n0.000000 0.000000 0.000000 As\n0.500000 0.500000 0.500000 N\n0.371792 0.371792 0.388680 O\n0.628208 0.628208 0.611320 O\n0.762904 0.762904 0.176016 F\n0.928392 0.266576 0.164263 F\n0.266576 0.928392 0.164263 F\n0.733424 0.071608 0.835737 F\n0.071608 0.733424 0.835737 F\n0.237096 0.237096 0.823984 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
"As",
"N",
"O",
"F"
],
"chemical_system": "As-F-N-O",
"density": 2.6633745482983673,
"density_atomic": 0.0682759484546651,
"volume": 146.46446115120543,
"volume_molar": 8.820296013901107,
"formula_full": "As1 N1 O2 F6",
"formula_reduced": "AsN(OF3)2",
"formula_anonymous": "ABC2D6",
"energy": -52.94180136999999,
"energy_per_atom": -5.294180137,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -48.79580136999999,
"band_gap": 2.6593,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0029496,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:41.979000Z",
"spacegroup": 12
},
{
"id": "mp-649957",
"created_at": "2022-09-04T14:42:19.023443Z",
"structure_string": "Cu12 Mo8 O36\n1.0\n6.890951 0.000000 0.000000\n0.000000 7.760665 0.000000\n0.000000 0.000000 14.881206\nCu Mo O\n12 8 36\ndirect\n0.002022 0.162881 0.141489 Cu\n0.996806 0.296960 0.934948 Cu\n0.744097 0.503310 0.498014 Cu\n0.744097 0.003310 0.001986 Cu\n0.996806 0.796960 0.565052 Cu\n0.502023 0.837119 0.858511 Cu\n0.244097 0.996690 0.998014 Cu\n0.496806 0.203040 0.434948 Cu\n0.002022 0.662881 0.358511 Cu\n0.502023 0.337119 0.641489 Cu\n0.244097 0.496690 0.501986 Cu\n0.496806 0.703040 0.065052 Cu\n0.495835 0.261974 0.165859 Mo\n0.995835 0.238026 0.665859 Mo\n0.495734 0.846156 0.614081 Mo\n0.495835 0.761974 0.334141 Mo\n0.495734 0.346156 0.885919 Mo\n0.995835 0.738026 0.834141 Mo\n0.995734 0.653844 0.114081 Mo\n0.995734 0.153844 0.385919 Mo\n0.992028 0.032728 0.609638 O\n0.488957 0.069361 0.594517 O\n0.784990 0.367540 0.630832 O\n0.495961 0.411142 0.514559 O\n0.489196 0.297897 0.281439 O\n0.989196 0.202103 0.781439 O\n0.988957 0.930639 0.405483 O\n0.988957 0.430639 0.094517 O\n0.995961 0.588858 0.485441 O\n0.715592 0.142302 0.134016 O\n0.780676 0.254780 0.436179 O\n0.002297 0.195249 0.268205 O\n0.784990 0.867540 0.869168 O\n0.211808 0.748411 0.062068 O\n0.284990 0.132460 0.130832 O\n0.989196 0.702103 0.718561 O\n0.215592 0.857698 0.865984 O\n0.495961 0.911142 0.985441 O\n0.711808 0.251589 0.937932 O\n0.502297 0.304751 0.768205 O\n0.492028 0.967272 0.390362 O\n0.992028 0.532728 0.890362 O\n0.995961 0.088858 0.014559 O\n0.492028 0.467272 0.109638 O\n0.502297 0.804751 0.731795 O\n0.780676 0.754780 0.063821 O\n0.488957 0.569361 0.905483 O\n0.280676 0.745220 0.563821 O\n0.711808 0.751589 0.562068 O\n0.284990 0.632460 0.369168 O\n0.215592 0.357698 0.634016 O\n0.211808 0.248411 0.437932 O\n0.280676 0.245220 0.936179 O\n0.715592 0.642302 0.365984 O\n0.002297 0.695249 0.231795 O\n0.489196 0.797897 0.218561 O\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Cu",
"Mo",
"O"
],
"chemical_system": "Cu-Mo-O",
"density": 4.394420684576827,
"density_atomic": 0.07036744781122345,
"volume": 795.8225250719996,
"volume_molar": 8.558134403503947,
"formula_full": "Cu12 Mo8 O36",
"formula_reduced": "Cu3Mo2O9",
"formula_anonymous": "A2B3C9",
"energy": -396.81436855,
"energy_per_atom": -7.085970866964286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -346.46636855,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.0732411,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:43.549000Z",
"spacegroup": 33
},
{
"id": "mp-1187524",
"created_at": "2022-09-04T14:42:19.035135Z",
"structure_string": "Tb1 Gd1 Ir2\n1.0\n0.000000 3.462946 3.462946\n3.462946 0.000000 3.462946\n3.462946 3.462946 0.000000\nTb Gd Ir\n1 1 2\ndirect\n0.750000 0.750000 0.750000 Tb\n0.249999 0.249999 0.249999 Gd\n0.000000 0.000000 0.000000 Ir\n0.500000 0.500000 0.500000 Ir\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Tb",
"Gd",
"Ir"
],
"chemical_system": "Gd-Ir-Tb",
"density": 14.007411028576337,
"density_atomic": 0.04816070520692551,
"volume": 83.05526222703234,
"volume_molar": 12.504261999747495,
"formula_full": "Tb1 Gd1 Ir2",
"formula_reduced": "TbGdIr2",
"formula_anonymous": "ABC2",
"energy": -39.48127635,
"energy_per_atom": -9.8703190875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -39.48127635,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.9999999,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:43.067000Z",
"spacegroup": 225
},
{
"id": "mp-558221",
"created_at": "2022-09-04T14:42:19.052395Z",
"structure_string": "Ba8 V16 Cd12 O60\n1.0\n7.336276 0.000000 0.000000\n0.000000 10.122530 0.000000\n0.000000 0.000000 19.967223\nBa V Cd O\n8 16 12 60\ndirect\n0.049113 0.754050 0.201808 Ba\n0.450887 0.245950 0.701808 Ba\n0.266358 0.371163 0.501892 Ba\n0.233642 0.628837 0.001892 Ba\n0.733642 0.871163 0.998108 Ba\n0.950887 0.254050 0.298192 Ba\n0.549113 0.745950 0.798192 Ba\n0.766358 0.128837 0.498108 Ba\n0.171246 0.564448 0.347679 V\n0.769826 0.475702 0.493227 V\n0.557672 0.781404 0.166861 V\n0.828754 0.064448 0.152321 V\n0.147137 0.402014 0.135431 V\n0.730174 0.524298 0.993227 V\n0.230174 0.975702 0.006773 V\n0.671246 0.935552 0.652321 V\n0.269826 0.024298 0.506773 V\n0.328754 0.435552 0.847679 V\n0.852863 0.902014 0.364569 V\n0.647137 0.097986 0.864569 V\n0.942328 0.218596 0.666861 V\n0.057672 0.718596 0.833139 V\n0.352863 0.597986 0.635431 V\n0.442328 0.281404 0.333139 V\n0.628329 0.407795 0.167371 Cd\n0.931987 0.242393 0.987493 Cd\n0.128329 0.092205 0.832629 Cd\n0.350691 0.097169 0.179402 Cd\n0.431987 0.257607 0.012507 Cd\n0.068013 0.742393 0.512507 Cd\n0.850691 0.402831 0.820598 Cd\n0.871671 0.592205 0.667371 Cd\n0.649309 0.597169 0.320598 Cd\n0.568013 0.757607 0.487493 Cd\n0.371671 0.907795 0.332629 Cd\n0.149309 0.902831 0.679402 Cd\n0.589526 0.627309 0.949021 O\n0.200040 0.566430 0.134167 O\n0.890166 0.626009 0.789991 O\n0.645734 0.150489 0.948379 O\n0.661718 0.887798 0.571035 O\n0.138387 0.866364 0.798153 O\n0.244559 0.389407 0.346295 O\n0.982953 0.748143 0.910445 O\n0.831249 0.177924 0.823414 O\n0.299960 0.433570 0.634167 O\n0.965067 0.570249 0.305776 O\n0.608682 0.420082 0.052279 O\n0.017047 0.248143 0.589555 O\n0.669236 0.157384 0.193851 O\n0.361613 0.133636 0.298153 O\n0.939338 0.376801 0.176080 O\n0.700040 0.933570 0.865833 O\n0.869280 0.623305 0.038832 O\n0.089526 0.872691 0.050979 O\n0.168751 0.677924 0.676586 O\n0.108682 0.079918 0.947721 O\n0.439338 0.123199 0.823920 O\n0.255441 0.610593 0.846295 O\n0.390166 0.873991 0.210009 O\n0.560662 0.623199 0.676080 O\n0.109834 0.126009 0.710009 O\n0.330764 0.657384 0.306149 O\n0.410474 0.127309 0.550979 O\n0.369280 0.876695 0.961168 O\n0.482953 0.751857 0.089555 O\n0.034933 0.070249 0.194224 O\n0.630720 0.376695 0.538832 O\n0.636779 0.571638 0.435007 O\n0.668751 0.822076 0.323414 O\n0.338282 0.387798 0.928965 O\n0.854266 0.849511 0.448379 O\n0.331249 0.322076 0.176586 O\n0.891318 0.579918 0.552279 O\n0.863221 0.428362 0.935007 O\n0.838282 0.112202 0.071035 O\n0.136779 0.928362 0.564993 O\n0.534933 0.429751 0.805776 O\n0.638387 0.633636 0.201847 O\n0.145734 0.349511 0.051621 O\n0.130720 0.123305 0.461168 O\n0.799960 0.066430 0.365833 O\n0.169236 0.342616 0.806149 O\n0.354266 0.650489 0.551621 O\n0.060662 0.876801 0.323920 O\n0.830764 0.842616 0.693851 O\n0.861613 0.366364 0.701847 O\n0.363221 0.071638 0.064993 O\n0.609834 0.373991 0.289991 O\n0.465067 0.929751 0.694224 O\n0.517047 0.251857 0.410445 O\n0.910474 0.372691 0.449021 O\n0.391318 0.920082 0.447721 O\n0.161718 0.612202 0.428965 O\n0.755441 0.889407 0.153705 O\n0.744559 0.110593 0.653705 O\n",
"nsites": 96,
"nelements": 4,
"elements": [
"Ba",
"V",
"Cd",
"O"
],
"chemical_system": "Ba-Cd-O-V",
"density": 4.728726215509642,
"density_atomic": 0.06474240534530706,
"volume": 1482.799403080236,
"volume_molar": 9.301694504367875,
"formula_full": "Ba8 V16 Cd12 O60",
"formula_reduced": "Ba2V4Cd3O15",
"formula_anonymous": "A2B3C4D15",
"energy": -699.87414739,
"energy_per_atom": -7.290355701979166,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -631.45414739,
"band_gap": 2.7739,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0088921,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:46.164000Z",
"spacegroup": 19
},
{
"id": "mp-31449",
"created_at": "2022-09-04T14:42:19.055431Z",
"structure_string": "Ho2 Ag2 Pb2\n1.0\n2.409224 -4.172898 0.000000\n2.409224 4.172898 0.000000\n0.000000 0.000000 7.499781\nHo Ag Pb\n2 2 2\ndirect\n0.000000 0.000000 0.013286 Ho\n0.000000 0.000000 0.513286 Ho\n0.666667 0.333333 0.332089 Ag\n0.333333 0.666667 0.832089 Ag\n0.333333 0.666667 0.234525 Pb\n0.666667 0.333333 0.734525 Pb\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Ho",
"Ag",
"Pb"
],
"chemical_system": "Ag-Ho-Pb",
"density": 10.57122858781518,
"density_atomic": 0.03978851429622683,
"volume": 150.7972867579271,
"volume_molar": 15.135374784705354,
"formula_full": "Ho2 Ag2 Pb2",
"formula_reduced": "HoAgPb",
"formula_anonymous": "ABC",
"energy": -24.58770803,
"energy_per_atom": -4.097951338333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -24.58770803,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003461,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:42.110000Z",
"spacegroup": 186
},
{
"id": "mp-1219179",
"created_at": "2022-09-04T14:42:19.061787Z",
"structure_string": "Sm3 Tm1 S4\n1.0\n3.979286 0.000000 0.000000\n0.000000 5.629969 0.000000\n0.000000 0.000000 7.924952\nSm Tm S\n3 1 4\ndirect\n0.500000 0.500000 0.255250 Sm\n0.000000 0.000000 0.500000 Sm\n0.500000 0.500000 0.744750 Sm\n0.000000 0.000000 0.000000 Tm\n0.000000 0.500000 0.500000 S\n0.500000 0.000000 0.763147 S\n0.000000 0.500000 0.000000 S\n0.500000 0.000000 0.236853 S\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Sm",
"Tm",
"S"
],
"chemical_system": "S-Sm-Tm",
"density": 6.998453423699652,
"density_atomic": 0.045059066391597666,
"volume": 177.5447349590845,
"volume_molar": 13.364992314006248,
"formula_full": "Sm3 Tm1 S4",
"formula_reduced": "Sm3TmS4",
"formula_anonymous": "AB3C4",
"energy": -53.10415308,
"energy_per_atom": -6.638019135,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -51.09215308,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008881,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:44.752000Z",
"spacegroup": 47
},
{
"id": "mp-1222472",
"created_at": "2022-09-04T14:42:19.068432Z",
"structure_string": "Li2 Fe2 S4 O16\n1.0\n4.155291 0.000000 -2.556069\n-4.152155 0.000000 -5.502613\n0.000000 8.456118 0.000000\nLi Fe S O\n2 2 4 16\ndirect\n0.538357 0.974755 0.477045 Li\n0.961643 0.525245 0.977045 Li\n0.498462 0.496405 0.499971 Fe\n0.001538 0.003595 0.999971 Fe\n0.041946 0.737528 0.321276 S\n0.458054 0.762472 0.821276 S\n0.958167 0.261744 0.677530 S\n0.541833 0.238256 0.177530 S\n0.316333 0.940678 0.857107 O\n0.183667 0.559322 0.357107 O\n0.686464 0.059852 0.142961 O\n0.813536 0.440148 0.642961 O\n0.746930 0.701400 0.374200 O\n0.753070 0.798600 0.874200 O\n0.251493 0.302905 0.627201 O\n0.248507 0.197095 0.127201 O\n0.044922 0.762017 0.143767 O\n0.455078 0.737983 0.643767 O\n0.952049 0.239328 0.855499 O\n0.547951 0.260672 0.355499 O\n0.172853 0.911362 0.395681 O\n0.327147 0.588638 0.895681 O\n0.829674 0.088166 0.604161 O\n0.670326 0.411834 0.104161 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"Fe",
"S",
"O"
],
"chemical_system": "Fe-Li-O-S",
"density": 2.9904427095032617,
"density_atomic": 0.08477713150729155,
"volume": 283.09521180173215,
"volume_molar": 7.103496724800185,
"formula_full": "Li2 Fe2 S4 O16",
"formula_reduced": "LiFe(SO4)2",
"formula_anonymous": "ABC2D8",
"energy": -163.21262474,
"energy_per_atom": -6.800526030833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -147.70862474,
"band_gap": 2.0509,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.000645,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:43.149000Z",
"spacegroup": 4
},
{
"id": "mp-6586",
"created_at": "2022-09-04T14:42:19.071545Z",
"structure_string": "K2 Na1 Al1 F6\n1.0\n0.000000 4.126767 4.126767\n4.126767 0.000000 4.126767\n4.126767 4.126767 0.000000\nK Na Al F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Al\n0.777309 0.222691 0.222691 F\n0.222691 0.222691 0.777309 F\n0.222691 0.777309 0.777309 F\n0.222691 0.777309 0.222691 F\n0.777309 0.222691 0.777309 F\n0.777309 0.777309 0.222691 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
"K",
"Na",
"Al",
"F"
],
"chemical_system": "Al-F-K-Na",
"density": 2.8608076763116155,
"density_atomic": 0.07114430764257475,
"volume": 140.55938319393692,
"volume_molar": 8.464683907326666,
"formula_full": "K2 Na1 Al1 F6",
"formula_reduced": "K2NaAlF6",
"formula_anonymous": "ABC2D6",
"energy": -53.26663591,
"energy_per_atom": -5.326663591,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -50.49463591,
"band_gap": 6.8580000000000005,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 7.4e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:43.149000Z",
"spacegroup": 225
},
{
"id": "mp-752470",
"created_at": "2022-09-04T14:42:19.082718Z",
"structure_string": "Fe8 O4 F12\n1.0\n4.743126 0.000000 0.000000\n0.000000 5.777168 0.000000\n0.000000 1.376355 10.677417\nFe O F\n8 4 12\ndirect\n0.500000 0.000000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.475627 0.256328 0.732507 Fe\n0.524373 0.743672 0.267493 Fe\n0.024373 0.256328 0.232507 Fe\n0.000000 0.500000 0.500000 Fe\n0.975627 0.743672 0.767493 Fe\n0.000000 0.000000 0.000000 Fe\n0.807182 0.721509 0.922214 O\n0.692818 0.721509 0.422214 O\n0.307182 0.278491 0.577786 O\n0.192818 0.278491 0.077786 O\n0.794148 0.482869 0.685861 F\n0.816707 0.218470 0.404458 F\n0.789985 0.984060 0.181832 F\n0.705852 0.482869 0.185861 F\n0.683293 0.218470 0.904458 F\n0.710015 0.984060 0.681832 F\n0.316707 0.781530 0.095542 F\n0.294148 0.517131 0.814139 F\n0.289985 0.015940 0.318168 F\n0.210015 0.015940 0.818168 F\n0.205852 0.517131 0.314139 F\n0.183293 0.781530 0.595542 F\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-O",
"density": 4.192701381766939,
"density_atomic": 0.08202861499631707,
"volume": 292.58082683801933,
"volume_molar": 7.341512178732242,
"formula_full": "Fe8 O4 F12",
"formula_reduced": "Fe2OF3",
"formula_anonymous": "AB2C3",
"energy": -165.05635991,
"energy_per_atom": -6.8773483295833335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -138.71635991,
"band_gap": 1.1968,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:44.507000Z",
"spacegroup": 14
},
{
"id": "mp-1048245",
"created_at": "2022-09-04T14:42:17.347180Z",
"structure_string": "Mg4 V4 P8 O28\n1.0\n8.552021 0.000000 0.000000\n0.000000 7.106865 0.000000\n0.000000 3.621255 8.438280\nMg V P O\n4 4 8 28\ndirect\n0.941474 0.697948 0.181700 Mg\n0.441474 0.302052 0.318300 Mg\n0.558526 0.697948 0.681700 Mg\n0.058526 0.302052 0.818300 Mg\n0.073812 0.236654 0.390113 V\n0.926188 0.763346 0.609887 V\n0.573812 0.763346 0.109887 V\n0.426188 0.236654 0.890113 V\n0.733974 0.060989 0.757498 P\n0.223683 0.531629 0.031474 P\n0.766026 0.060989 0.257498 P\n0.276317 0.531629 0.531474 P\n0.233974 0.939011 0.742502 P\n0.723683 0.468371 0.468526 P\n0.776317 0.468371 0.968526 P\n0.266026 0.939011 0.242502 P\n0.175167 0.749469 0.900177 O\n0.611125 0.113904 0.309857 O\n0.888875 0.113904 0.809857 O\n0.384532 0.544088 0.102563 O\n0.824833 0.250531 0.099823 O\n0.100526 0.973719 0.622122 O\n0.615468 0.455912 0.897437 O\n0.090709 0.489956 0.152793 O\n0.273784 0.378679 0.450529 O\n0.899474 0.026281 0.377878 O\n0.399474 0.973719 0.122122 O\n0.762450 0.882036 0.202237 O\n0.262450 0.117964 0.297763 O\n0.324833 0.749469 0.400177 O\n0.600526 0.026281 0.877878 O\n0.111125 0.886096 0.190143 O\n0.237550 0.117964 0.797763 O\n0.909291 0.510044 0.847207 O\n0.226216 0.378679 0.950529 O\n0.773784 0.621321 0.049471 O\n0.884532 0.455912 0.397437 O\n0.409291 0.489956 0.652793 O\n0.590709 0.510044 0.347207 O\n0.388875 0.886096 0.690143 O\n0.737550 0.882036 0.702237 O\n0.115468 0.544088 0.602563 O\n0.726216 0.621321 0.549471 O\n0.675167 0.250531 0.599823 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Mg",
"V",
"P",
"O"
],
"chemical_system": "Mg-O-P-V",
"density": 3.2272947807536982,
"density_atomic": 0.08579301294209896,
"volume": 512.862277370947,
"volume_molar": 7.019383692777285,
"formula_full": "Mg4 V4 P8 O28",
"formula_reduced": "MgVP2O7",
"formula_anonymous": "ABC2D7",
"energy": -347.3535844,
"energy_per_atom": -7.894399645454545,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -321.3175844,
"band_gap": 2.801,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0001223,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:46.542000Z",
"spacegroup": 14
}
]
}