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{
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"results": [
{
"id": "mp-861184",
"created_at": "2022-09-04T14:48:10.962489Z",
"structure_string": "Li2 W1 S4\n1.0\n6.069813 0.000000 0.000000\n0.000000 6.069813 0.000000\n0.000000 0.000000 5.450090\nLi W S\n2 1 4\ndirect\n0.500000 0.000000 0.000000 Li\n0.000000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 W\n0.213120 0.213120 0.229845 S\n0.786880 0.213120 0.770155 S\n0.213120 0.786880 0.770155 S\n0.786880 0.786880 0.229845 S\n",
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"elements": [
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"W",
"S"
],
"chemical_system": "Li-S-W",
"density": 2.695804664729433,
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"volume": 200.79564854626798,
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"formula_full": "Li2 W1 S4",
"formula_reduced": "Li2WS4",
"formula_anonymous": "AB2C4",
"energy": -41.27169443,
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"spacegroup": 111
},
{
"id": "mp-1201293",
"created_at": "2022-09-04T14:48:10.966140Z",
"structure_string": "Sm5 Mg41\n1.0\n-7.334212 7.334212 5.176028\n7.334212 -7.334212 5.176028\n7.334212 7.334212 -5.176028\nSm Mg\n5 41\ndirect\n0.000000 0.000000 0.000000 Sm\n0.763898 0.428699 0.192598 Sm\n0.236102 0.571301 0.807402 Sm\n0.428699 0.236102 0.664801 Sm\n0.571301 0.763898 0.335199 Sm\n0.500000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.000000 0.500000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.009560 0.402530 0.412090 Mg\n0.990440 0.597470 0.587910 Mg\n0.402530 0.990440 0.392970 Mg\n0.597470 0.009560 0.607030 Mg\n0.877900 0.221915 0.099815 Mg\n0.122100 0.778085 0.900185 Mg\n0.221915 0.122100 0.344015 Mg\n0.778085 0.877900 0.655985 Mg\n0.658727 0.217337 0.876064 Mg\n0.341273 0.782663 0.123936 Mg\n0.217337 0.341273 0.558610 Mg\n0.782663 0.658727 0.441390 Mg\n0.625794 0.913670 0.834291 Mg\n0.079379 0.791503 0.165709 Mg\n0.913670 0.079379 0.287876 Mg\n0.791503 0.625794 0.712124 Mg\n0.374206 0.086330 0.165709 Mg\n0.920621 0.208497 0.834291 Mg\n0.086330 0.920621 0.712124 Mg\n0.208497 0.374206 0.287876 Mg\n0.387245 0.174182 0.940743 Mg\n0.233439 0.446503 0.059257 Mg\n0.174182 0.233439 0.786937 Mg\n0.446503 0.387245 0.213063 Mg\n0.612755 0.825818 0.059257 Mg\n0.766561 0.553497 0.940743 Mg\n0.825818 0.766561 0.213063 Mg\n0.553497 0.612755 0.786937 Mg\n0.664505 0.108009 0.289745 Mg\n0.818264 0.374760 0.710255 Mg\n0.108009 0.818264 0.443504 Mg\n0.374760 0.664505 0.556496 Mg\n0.335495 0.891991 0.710255 Mg\n0.181736 0.625240 0.289745 Mg\n0.891991 0.181736 0.556496 Mg\n0.625240 0.335495 0.443504 Mg\n",
"nsites": 46,
"nelements": 2,
"elements": [
"Sm",
"Mg"
],
"chemical_system": "Mg-Sm",
"density": 2.6067703346205437,
"density_atomic": 0.041304208528666474,
"volume": 1113.6879663987386,
"volume_molar": 14.579968905155116,
"formula_full": "Sm5 Mg41",
"formula_reduced": "Sm5Mg41",
"formula_anonymous": "A5B41",
"energy": -91.296819,
"energy_per_atom": -1.984713456521739,
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"energy_uncorrected": -91.296819,
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"updated_at": "2021-11-28T01:38:24.925000Z",
"spacegroup": 87
},
{
"id": "mp-1225887",
"created_at": "2022-09-04T14:48:10.983275Z",
"structure_string": "Cs1 Li1 Zn1 S2\n1.0\n-2.042679 2.042679 7.142718\n2.042679 -2.042679 7.142718\n2.042679 2.042679 -7.142718\nCs Li Zn S\n1 1 1 2\ndirect\n0.000000 0.000000 0.000000 Cs\n0.250000 0.750000 0.500000 Li\n0.750000 0.250000 0.500000 Zn\n0.658205 0.658205 0.000000 S\n0.341795 0.341795 0.000000 S\n",
"nsites": 5,
"nelements": 4,
"elements": [
"Cs",
"Li",
"Zn",
"S"
],
"chemical_system": "Cs-Li-S-Zn",
"density": 3.752316748058588,
"density_atomic": 0.04194172231897596,
"volume": 119.21303474315881,
"volume_molar": 14.358353513001456,
"formula_full": "Cs1 Li1 Zn1 S2",
"formula_reduced": "CsLiZnS2",
"formula_anonymous": "ABCD2",
"energy": -18.9891586,
"energy_per_atom": -3.79783172,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -17.9831586,
"band_gap": 2.5019,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:38:37.388000Z",
"spacegroup": 119
},
{
"id": "mp-1036209",
"created_at": "2022-09-04T14:48:10.994894Z",
"structure_string": "Mg14 Ti1 Mn1 O16\n1.0\n8.608746 0.000000 0.000000\n0.000000 8.608746 0.000000\n0.000000 0.000000 4.274209\nMg Ti Mn O\n14 1 1 16\ndirect\n0.500000 0.000000 0.000000 Mg\n0.000000 0.500000 0.000000 Mg\n0.251772 0.000000 0.500000 Mg\n0.748228 0.000000 0.500000 Mg\n0.246887 0.500000 0.500000 Mg\n0.753113 0.500000 0.500000 Mg\n0.000000 0.251772 0.500000 Mg\n0.500000 0.246887 0.500000 Mg\n0.000000 0.748228 0.500000 Mg\n0.500000 0.753113 0.500000 Mg\n0.250394 0.250394 0.000000 Mg\n0.749606 0.250394 0.000000 Mg\n0.250394 0.749606 0.000000 Mg\n0.749606 0.749606 0.000000 Mg\n0.500000 0.500000 0.000000 Ti\n0.000000 0.000000 0.000000 Mn\n0.000000 0.256711 0.000000 O\n0.500000 0.244276 0.000000 O\n0.000000 0.743289 0.000000 O\n0.500000 0.755724 0.000000 O\n0.250115 0.250115 0.500000 O\n0.749885 0.250115 0.500000 O\n0.250115 0.749885 0.500000 O\n0.749885 0.749885 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.256711 0.000000 0.000000 O\n0.743289 0.000000 0.000000 O\n0.244276 0.500000 0.000000 O\n0.755724 0.500000 0.000000 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Mg",
"Ti",
"Mn",
"O"
],
"chemical_system": "Mg-Mn-O-Ti",
"density": 3.664640610110195,
"density_atomic": 0.10102164484595834,
"volume": 316.7637989739211,
"volume_molar": 5.96123807841655,
"formula_full": "Mg14 Ti1 Mn1 O16",
"formula_reduced": "Mg14TiMnO16",
"formula_anonymous": "ABC14D16",
"energy": -212.03790149,
"energy_per_atom": -6.6261844215625,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -199.37790149,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:38:36.683000Z",
"spacegroup": 123
},
{
"id": "mp-18678",
"created_at": "2022-09-04T14:48:11.041875Z",
"structure_string": "Nd4 Ge10 Rh6\n1.0\n-3.043740 5.091662 6.062801\n3.043740 -5.091662 6.062801\n3.043740 5.091662 -6.062801\nNd Ge Rh\n4 10 6\ndirect\n0.597535 0.866465 0.731070 Nd\n0.135395 0.366465 0.768930 Nd\n0.402465 0.133535 0.268930 Nd\n0.864605 0.633535 0.231070 Nd\n0.500000 0.250000 0.750000 Ge\n0.500000 0.750000 0.250000 Ge\n0.258948 0.598867 0.660081 Ge\n0.938785 0.098867 0.839919 Ge\n0.741052 0.401133 0.339919 Ge\n0.061215 0.901133 0.160081 Ge\n0.222410 0.972410 0.750000 Ge\n0.222410 0.472410 0.250000 Ge\n0.777590 0.527590 0.750000 Ge\n0.777590 0.027590 0.250000 Ge\n0.000000 0.250000 0.250000 Rh\n0.746736 0.140279 0.606457 Rh\n0.466178 0.359721 0.106457 Rh\n0.253264 0.859721 0.393543 Rh\n0.000000 0.750000 0.750000 Rh\n0.533822 0.640279 0.893543 Rh\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Nd",
"Ge",
"Rh"
],
"chemical_system": "Ge-Nd-Rh",
"density": 8.48654752924232,
"density_atomic": 0.05321444939396535,
"volume": 375.83777015022633,
"volume_molar": 11.316739773845947,
"formula_full": "Nd4 Ge10 Rh6",
"formula_reduced": "Nd2Ge5Rh3",
"formula_anonymous": "A2B3C5",
"energy": -125.83412621,
"energy_per_atom": -6.2917063104999995,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:38:34.157000Z",
"spacegroup": 72
},
{
"id": "mp-504594",
"created_at": "2022-09-04T14:48:11.073520Z",
"structure_string": "Zr2 Br2\n1.0\n9.734752 -1.767386 0.000000\n9.734752 1.767386 0.000000\n9.413875 0.000000 3.044339\nZr Br\n2 2\ndirect\n0.207372 0.207372 0.207372 Zr\n0.792628 0.792628 0.792628 Zr\n0.393836 0.393836 0.393836 Br\n0.606164 0.606164 0.606164 Br\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Zr",
"Br"
],
"chemical_system": "Br-Zr",
"density": 5.425263775225613,
"density_atomic": 0.03818393497946366,
"volume": 104.75609709034197,
"volume_molar": 15.771399053656644,
"formula_full": "Zr2 Br2",
"formula_reduced": "ZrBr",
"formula_anonymous": "AB",
"energy": -25.45315806,
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"energy_above_hull": null,
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"energy_uncorrected": -24.38515806,
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"updated_at": "2021-11-28T01:38:25.473000Z",
"spacegroup": 166
},
{
"id": "mp-1043461",
"created_at": "2022-09-04T14:48:10.952624Z",
"structure_string": "Ni4 Sb4 P8 O36\n1.0\n6.398521 0.000000 0.000000\n0.000000 7.881027 0.000000\n0.000000 0.000000 14.069832\nNi Sb P O\n4 4 8 36\ndirect\n0.000000 0.000000 0.000000 Ni\n0.000000 0.500000 0.500000 Ni\n0.500000 0.500000 0.500000 Ni\n0.500000 0.000000 0.000000 Ni\n0.750000 0.652136 0.876697 Sb\n0.250000 0.347864 0.123303 Sb\n0.250000 0.152136 0.623303 Sb\n0.750000 0.847864 0.376697 Sb\n0.250000 0.655032 0.940421 P\n0.750000 0.344968 0.059579 P\n0.750000 0.155032 0.559579 P\n0.250000 0.844968 0.440421 P\n0.750000 0.606984 0.685567 P\n0.250000 0.393016 0.314433 P\n0.250000 0.106984 0.814433 P\n0.750000 0.893016 0.185567 P\n0.449761 0.406195 0.374025 O\n0.949761 0.593805 0.625975 O\n0.550239 0.906195 0.125975 O\n0.050239 0.093805 0.874025 O\n0.550239 0.593805 0.625975 O\n0.050239 0.406195 0.374025 O\n0.449761 0.093805 0.874025 O\n0.949761 0.906195 0.125975 O\n0.250000 0.665060 0.482119 O\n0.750000 0.334940 0.517881 O\n0.750000 0.165060 0.017881 O\n0.250000 0.834940 0.982119 O\n0.750000 0.854730 0.953551 O\n0.250000 0.145270 0.046449 O\n0.250000 0.354730 0.546449 O\n0.750000 0.645270 0.453551 O\n0.750000 0.775168 0.747630 O\n0.250000 0.224832 0.252370 O\n0.250000 0.275168 0.752370 O\n0.750000 0.724832 0.247630 O\n0.060093 0.869270 0.373336 O\n0.560093 0.130730 0.626664 O\n0.939907 0.369270 0.126664 O\n0.439907 0.630730 0.873336 O\n0.939907 0.130730 0.626664 O\n0.439907 0.869270 0.373336 O\n0.060093 0.630730 0.873336 O\n0.560093 0.369270 0.126664 O\n0.750000 0.025840 0.272105 O\n0.250000 0.974160 0.727895 O\n0.250000 0.525840 0.227895 O\n0.750000 0.474160 0.772105 O\n0.750000 0.019823 0.481148 O\n0.250000 0.980177 0.518852 O\n0.250000 0.519823 0.018852 O\n0.750000 0.480177 0.981148 O\n",
"nsites": 52,
"nelements": 4,
"elements": [
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"Sb",
"P",
"O"
],
"chemical_system": "Ni-O-P-Sb",
"density": 3.617344315526351,
"density_atomic": 0.07329123110887222,
"volume": 709.4982471061968,
"volume_molar": 8.216727525089961,
"formula_full": "Ni4 Sb4 P8 O36",
"formula_reduced": "NiSbP2O9",
"formula_anonymous": "ABC2D9",
"energy": -368.96442542,
"energy_per_atom": -7.095469719615385,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:38:34.959000Z",
"spacegroup": 62
},
{
"id": "mp-1218864",
"created_at": "2022-09-04T14:48:10.954053Z",
"structure_string": "Sr4 Ca4 Ir2 O12\n1.0\n4.846585 4.761653 0.000000\n-4.846585 4.761653 0.000000\n0.000000 0.262830 6.751248\nSr Ca Ir O\n4 4 2 12\ndirect\n0.114432 0.885568 0.000000 Sr\n0.614015 0.748875 0.863238 Sr\n0.885235 0.114765 0.500000 Sr\n0.251125 0.385985 0.136762 Sr\n0.748593 0.251407 0.000000 Ca\n0.251069 0.748931 0.500000 Ca\n0.748964 0.609336 0.360802 Ca\n0.390664 0.251036 0.639198 Ca\n0.501093 0.002171 0.251193 Ir\n0.997829 0.498907 0.748807 Ir\n0.578863 0.291540 0.306976 O\n0.449907 0.084240 0.957388 O\n0.787248 0.944082 0.173051 O\n0.288177 0.572347 0.797299 O\n0.946393 0.785485 0.667171 O\n0.075572 0.451486 0.460737 O\n0.427653 0.711823 0.202701 O\n0.548514 0.924428 0.539263 O\n0.214515 0.053607 0.332829 O\n0.708460 0.421137 0.693024 O\n0.055918 0.212752 0.826949 O\n0.915760 0.550093 0.042612 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
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"Ca",
"Ir",
"O"
],
"chemical_system": "Ca-Ir-O-Sr",
"density": 5.79373218837623,
"density_atomic": 0.07060168174763379,
"volume": 311.607308146556,
"volume_molar": 8.529741234105705,
"formula_full": "Sr4 Ca4 Ir2 O12",
"formula_reduced": "Sr2Ca2IrO6",
"formula_anonymous": "AB2C2D6",
"energy": -151.48112465,
"energy_per_atom": -6.885505665909091,
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"updated_at": "2021-11-28T01:38:27.440000Z",
"spacegroup": 5
},
{
"id": "mp-754343",
"created_at": "2022-09-04T14:48:10.962364Z",
"structure_string": "Li3 Co2 Sb1 O6\n1.0\n1.537069 6.422710 0.000000\n-1.537069 6.422710 0.000000\n0.000000 1.666907 5.992961\nLi Co Sb O\n3 2 1 6\ndirect\n0.000000 0.000000 0.000000 Li\n0.675678 0.675678 0.683753 Li\n0.324322 0.324322 0.316247 Li\n0.682280 0.682280 0.127551 Co\n0.317720 0.317720 0.872449 Co\n0.000000 0.000000 0.500000 Sb\n0.157634 0.157634 0.401810 O\n0.840058 0.840058 0.083092 O\n0.842366 0.842366 0.598190 O\n0.500770 0.500770 0.722127 O\n0.499230 0.499230 0.277873 O\n0.159942 0.159942 0.916908 O\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Li",
"Co",
"Sb",
"O"
],
"chemical_system": "Co-Li-O-Sb",
"density": 5.0021817012434715,
"density_atomic": 0.10141404892697298,
"volume": 118.32680113818407,
"volume_molar": 5.938172101122272,
"formula_full": "Li3 Co2 Sb1 O6",
"formula_reduced": "Li3Co2SbO6",
"formula_anonymous": "AB2C3D6",
"energy": -74.99414537,
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"updated_at": "2021-11-28T01:38:30.015000Z",
"spacegroup": 12
},
{
"id": "mp-1275794",
"created_at": "2022-09-04T14:48:10.965742Z",
"structure_string": "Li2 Fe4 O2 F6\n1.0\n0.004760 -0.007479 5.202719\n-0.015647 6.113057 -0.008854\n-5.340020 3.070044 -0.007262\nLi Fe O F\n2 4 2 6\ndirect\n0.026554 0.665749 0.669410 Li\n0.973425 0.334290 0.330557 Li\n0.500112 0.499873 0.000169 Fe\n0.999797 0.999964 0.000056 Fe\n0.499991 0.499890 0.500017 Fe\n0.500175 0.000072 0.499920 Fe\n0.663482 0.664249 0.670038 O\n0.336491 0.335789 0.329934 O\n0.782120 0.175270 0.650206 F\n0.217866 0.824775 0.349756 F\n0.215349 0.336181 0.829324 F\n0.218040 0.830875 0.826545 F\n0.784649 0.663860 0.170642 F\n0.781948 0.169165 0.173427 F\n",
"nsites": 14,
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"elements": [
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"O",
"F"
],
"chemical_system": "F-Fe-Li-O",
"density": 3.752680689113797,
"density_atomic": 0.0825537879540857,
"volume": 169.58640356741037,
"volume_molar": 7.294808523322224,
"formula_full": "Li2 Fe4 O2 F6",
"formula_reduced": "LiFe2OF3",
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"updated_at": "2021-11-28T01:38:28.512000Z",
"spacegroup": 164
},
{
"id": "mp-756465",
"created_at": "2022-09-04T14:48:10.973035Z",
"structure_string": "V4 Ga8 O20\n1.0\n-0.000428 5.050665 -0.001521\n-7.573958 0.002571 -6.570500\n-2.471112 -0.001737 6.537220\nV Ga O\n4 8 20\ndirect\n0.499811 0.499900 0.000328 V\n0.499684 0.500227 0.500241 V\n0.999951 0.999877 0.500318 V\n0.999764 0.000178 0.000243 V\n0.003168 0.363779 0.092072 Ga\n0.503158 0.863746 0.592145 Ga\n0.997061 0.364088 0.592547 Ga\n0.497074 0.864001 0.092420 Ga\n0.503000 0.136121 0.908414 Ga\n0.003018 0.636068 0.408297 Ga\n0.497219 0.136475 0.408566 Ga\n0.997192 0.636436 0.908642 Ga\n0.201454 0.000288 0.750803 O\n0.701391 0.500275 0.251049 O\n0.297523 0.499922 0.750151 O\n0.797580 0.999932 0.250340 O\n0.165891 0.411704 0.365912 O\n0.665828 0.911641 0.865801 O\n0.833924 0.411430 0.866691 O\n0.333545 0.911252 0.366726 O\n0.665818 0.088525 0.634548 O\n0.165618 0.588563 0.134629 O\n0.334728 0.088084 0.134515 O\n0.834663 0.587929 0.634379 O\n0.350874 0.318673 0.965836 O\n0.850974 0.818756 0.465904 O\n0.850246 0.181485 0.036002 O\n0.350128 0.681482 0.536229 O\n0.648836 0.319162 0.466351 O\n0.148844 0.819126 0.966375 O\n0.148562 0.180973 0.533598 O\n0.648670 0.681077 0.033682 O\n",
"nsites": 32,
"nelements": 3,
"elements": [
"V",
"Ga",
"O"
],
"chemical_system": "Ga-O-V",
"density": 5.4081999164495445,
"density_atomic": 0.09636333788759201,
"volume": 332.07650026951177,
"volume_molar": 6.249410711597432,
"formula_full": "V4 Ga8 O20",
"formula_reduced": "VGa2O5",
"formula_anonymous": "AB2C5",
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"updated_at": "2021-11-28T01:38:29.311000Z",
"spacegroup": 15
},
{
"id": "mp-540538",
"created_at": "2022-09-04T14:48:10.974701Z",
"structure_string": "Ga12 Fe9\n1.0\n3.832881 5.032122 0.000000\n-3.832881 5.032122 0.000000\n0.000000 2.177571 7.532675\nGa Fe\n12 9\ndirect\n0.270036 0.270036 0.916811 Ga\n0.729964 0.729964 0.083189 Ga\n0.041277 0.041277 0.653098 Ga\n0.958723 0.958723 0.346902 Ga\n0.404336 0.810783 0.848764 Ga\n0.810783 0.404336 0.848764 Ga\n0.595664 0.189217 0.151236 Ga\n0.189217 0.595664 0.151236 Ga\n0.166171 0.538434 0.550628 Ga\n0.538434 0.166171 0.550628 Ga\n0.833829 0.461566 0.449372 Ga\n0.461566 0.833829 0.449372 Ga\n0.000000 0.000000 0.000000 Fe\n0.494572 0.494572 0.689413 Fe\n0.505428 0.505428 0.310587 Fe\n0.223709 0.223709 0.359434 Fe\n0.776291 0.776291 0.640566 Fe\n0.934032 0.337590 0.151812 Fe\n0.337590 0.934032 0.151812 Fe\n0.065968 0.662410 0.848188 Fe\n0.662410 0.065968 0.848188 Fe\n",
"nsites": 21,
"nelements": 2,
"elements": [
"Ga",
"Fe"
],
"chemical_system": "Fe-Ga",
"density": 7.653588032200582,
"density_atomic": 0.07227091803458117,
"volume": 290.5733117981376,
"volume_molar": 8.33273040356073,
"formula_full": "Ga12 Fe9",
"formula_reduced": "Ga4Fe3",
"formula_anonymous": "A3B4",
"energy": -116.31792168,
"energy_per_atom": -5.538948651428571,
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"energy_uncorrected": -116.31792168,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:38:33.247000Z",
"spacegroup": 12
}
]
}