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=is_stable&page=13",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_stable&page=11",
"results": [
{
"id": "mp-1106249",
"created_at": "2022-09-04T14:44:30.654743Z",
"structure_string": "Ba4 Co1 Re2 O12\n1.0\n9.555230 -2.896665 0.000000\n9.555230 2.896665 0.000000\n8.677107 0.000000 4.939727\nBa Co Re O\n4 1 2 12\ndirect\n0.707977 0.707977 0.707977 Ba\n0.292023 0.292023 0.292023 Ba\n0.869934 0.869934 0.869934 Ba\n0.130066 0.130066 0.130066 Ba\n0.000000 0.000000 0.000000 Co\n0.580884 0.580884 0.580884 Re\n0.419116 0.419116 0.419116 Re\n0.219695 0.691930 0.219695 O\n0.219695 0.219695 0.691930 O\n0.691930 0.219695 0.219695 O\n0.780305 0.308070 0.780305 O\n0.780305 0.780305 0.308070 O\n0.308070 0.780305 0.780305 O\n0.389578 0.858054 0.389578 O\n0.389578 0.389578 0.858054 O\n0.858054 0.389578 0.389578 O\n0.610422 0.141946 0.610422 O\n0.610422 0.610422 0.141946 O\n0.141946 0.610422 0.610422 O\n",
"nsites": 19,
"nelements": 4,
"elements": [
"Ba",
"Co",
"Re",
"O"
],
"chemical_system": "Ba-Co-O-Re",
"density": 7.121056019646817,
"density_atomic": 0.06948342863747334,
"volume": 273.4464946905779,
"volume_molar": 8.667017270290803,
"formula_full": "Ba4 Co1 Re2 O12",
"formula_reduced": "Ba4Co(ReO6)2",
"formula_anonymous": "AB2C4D12",
"energy": -149.01220559,
"energy_per_atom": -7.842747662631579,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -139.13020559,
"band_gap": 1.536,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.0019363,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:46.487000Z",
"spacegroup": 166
},
{
"id": "mp-759351",
"created_at": "2022-09-04T14:44:30.655807Z",
"structure_string": "Li4 Co3 O1 F8\n1.0\n1.432964 4.890803 0.000000\n-1.432964 4.890803 0.000000\n0.000000 2.369580 11.271750\nLi Co O F\n4 3 1 8\ndirect\n0.133707 0.133707 0.441878 Li\n0.229514 0.229514 0.126561 Li\n0.852115 0.852115 0.555087 Li\n0.006664 0.006664 0.006088 Li\n0.576225 0.576225 0.729652 Co\n0.760603 0.760603 0.877189 Co\n0.430187 0.430187 0.298300 Co\n0.135207 0.135207 0.835108 O\n0.632159 0.632159 0.051726 F\n0.086262 0.086262 0.274419 F\n0.189451 0.189451 0.599287 F\n0.790112 0.790112 0.393207 F\n0.871433 0.871433 0.169037 F\n0.916898 0.916898 0.713125 F\n0.375647 0.375647 0.952134 F\n0.486456 0.486456 0.476723 F\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Li",
"Co",
"O",
"F"
],
"chemical_system": "Co-F-Li-O",
"density": 3.9155891589014113,
"density_atomic": 0.10127055483192635,
"volume": 157.992617168479,
"volume_molar": 5.946586122683583,
"formula_full": "Li4 Co3 O1 F8",
"formula_reduced": "Li4Co3OF8",
"formula_anonymous": "AB3C4D8",
"energy": -90.05256401,
"energy_per_atom": -5.628285250625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -80.75556401,
"band_gap": 1.6506999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.0002423,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:43.155000Z",
"spacegroup": 8
},
{
"id": "mp-17636",
"created_at": "2022-09-04T14:44:30.588979Z",
"structure_string": "K6 Na2 W4 O16\n1.0\n3.086827 5.392317 0.000000\n-3.086827 5.392317 0.000000\n0.000000 0.084058 15.626731\nK Na W O\n6 2 4 16\ndirect\n0.938469 0.061531 0.750000 K\n0.061531 0.938469 0.250000 K\n0.647934 0.694845 0.911231 K\n0.305155 0.352066 0.588769 K\n0.352066 0.305155 0.088769 K\n0.694845 0.647934 0.411231 K\n0.000000 0.000000 0.500000 Na\n0.000000 0.000000 0.000000 Na\n0.637985 0.683405 0.636251 W\n0.316595 0.362015 0.863749 W\n0.362015 0.316595 0.363749 W\n0.683405 0.637985 0.136251 W\n0.769353 0.858216 0.589430 O\n0.141784 0.230647 0.910570 O\n0.230647 0.141784 0.410570 O\n0.858216 0.769353 0.089430 O\n0.303289 0.855788 0.622824 O\n0.144212 0.696711 0.877176 O\n0.696711 0.144212 0.377176 O\n0.855788 0.303289 0.122824 O\n0.763153 0.395974 0.576613 O\n0.604026 0.236847 0.923387 O\n0.236847 0.604026 0.423387 O\n0.395974 0.763153 0.076613 O\n0.606245 0.730263 0.245978 O\n0.269737 0.393755 0.254022 O\n0.393755 0.269737 0.754022 O\n0.730263 0.606245 0.745978 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"K",
"Na",
"W",
"O"
],
"chemical_system": "K-Na-O-W",
"density": 4.0599713325722835,
"density_atomic": 0.05382353203421947,
"volume": 520.2185538882584,
"volume_molar": 11.188676276709776,
"formula_full": "K6 Na2 W4 O16",
"formula_reduced": "K3Na(WO4)2",
"formula_anonymous": "AB2C3D8",
"energy": -203.14575866,
"energy_per_atom": -7.255205666428572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -174.40175866,
"band_gap": 4.6671,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002441,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:43.626000Z",
"spacegroup": 15
},
{
"id": "mp-18021",
"created_at": "2022-09-04T14:44:30.603288Z",
"structure_string": "Ge6 Mo10 C2\n1.0\n3.734849 -6.468948 0.000000\n3.734849 6.468948 0.000000\n0.000000 0.000000 5.341181\nGe Mo C\n6 10 2\ndirect\n0.403679 0.000000 0.750000 Ge\n0.403679 0.403679 0.250000 Ge\n0.000000 0.596321 0.250000 Ge\n0.000000 0.403679 0.750000 Ge\n0.596321 0.596321 0.750000 Ge\n0.596321 0.000000 0.250000 Ge\n0.666667 0.333333 0.000000 Mo\n0.333333 0.666667 0.500000 Mo\n0.666667 0.333333 0.500000 Mo\n0.333333 0.666667 0.000000 Mo\n0.774058 0.000000 0.750000 Mo\n0.774058 0.774058 0.250000 Mo\n0.000000 0.225942 0.250000 Mo\n0.000000 0.774058 0.750000 Mo\n0.225942 0.225942 0.750000 Mo\n0.225942 0.000000 0.250000 Mo\n0.000000 0.000000 0.500000 C\n0.000000 0.000000 0.000000 C\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Ge",
"Mo",
"C"
],
"chemical_system": "C-Ge-Mo",
"density": 9.131402568688689,
"density_atomic": 0.06974265975455288,
"volume": 258.09167679219377,
"volume_molar": 8.634802259038977,
"formula_full": "Ge6 Mo10 C2",
"formula_reduced": "Ge3Mo5C",
"formula_anonymous": "AB3C5",
"energy": -156.05846004,
"energy_per_atom": -8.669914446666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -156.05846004,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003358,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:44.888000Z",
"spacegroup": 193
},
{
"id": "mp-1235383",
"created_at": "2022-09-04T14:44:30.606180Z",
"structure_string": "Li1 Lu1 Zn1 Fe1 O4\n1.0\n-1.645670 -2.856245 0.031913\n3.296416 -0.002931 -0.031913\n1.535653 0.886610 10.414328\nLi Lu Zn Fe O\n1 1 1 1 4\ndirect\n0.408477 0.591523 0.222865 Li\n0.998446 0.001554 0.980428 Lu\n0.804495 0.195505 0.419948 Zn\n0.214827 0.785173 0.680818 Fe\n0.868275 0.131725 0.609396 O\n0.116675 0.883325 0.345526 O\n0.697514 0.302486 0.089425 O\n0.302006 0.697994 0.873024 O\n",
"nsites": 8,
"nelements": 5,
"elements": [
"Li",
"Lu",
"Zn",
"Fe",
"O"
],
"chemical_system": "Fe-Li-Lu-O-Zn",
"density": 6.202782685373567,
"density_atomic": 0.08139028465641462,
"volume": 98.29182971618339,
"volume_molar": 7.399090426360091,
"formula_full": "Li1 Lu1 Zn1 Fe1 O4",
"formula_reduced": "LiLuZnFeO4",
"formula_anonymous": "ABCDE4",
"energy": -55.44171183,
"energy_per_atom": -6.93021397875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -50.43771183,
"band_gap": 1.2056999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0012386,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:45.662000Z",
"spacegroup": 8
},
{
"id": "mp-1520016",
"created_at": "2022-09-04T14:44:30.614400Z",
"structure_string": "K1 Ca1 Pr1 Sb1 O6\n1.0\n-0.000000 -4.193402 -4.193402\n4.193402 -0.000000 -4.193402\n4.193402 -4.193402 0.000000\nK Ca Pr Sb O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.000000 -0.000000 -0.000000 Ca\n0.250000 0.250000 0.250000 Pr\n0.500000 0.500000 0.500000 Sb\n0.735677 0.264323 0.264323 O\n0.264323 0.735677 0.735677 O\n0.735677 0.264323 0.735677 O\n0.264323 0.735677 0.264323 O\n0.735677 0.735677 0.264323 O\n0.264323 0.264323 0.735677 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"K",
"Ca",
"Pr",
"Sb",
"O"
],
"chemical_system": "Ca-K-O-Pr-Sb",
"density": 4.929869125820347,
"density_atomic": 0.06780637237826058,
"volume": 147.47876415235132,
"volume_molar": 8.881378768363016,
"formula_full": "K1 Ca1 Pr1 Sb1 O6",
"formula_reduced": "KCaPrSbO6",
"formula_anonymous": "ABCDE6",
"energy": -66.28812291,
"energy_per_atom": -6.628812291,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -62.16612291,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.9999999,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:38.463000Z",
"spacegroup": 216
},
{
"id": "mp-1226395",
"created_at": "2022-09-04T14:44:30.627733Z",
"structure_string": "Co13 Mo13\n1.0\n17.196239 -2.388737 0.000000\n17.196239 2.388737 0.000000\n16.864418 0.000000 4.124087\nCo Mo\n13 13\ndirect\n0.199902 0.709349 0.709349 Co\n0.703992 0.205421 0.205421 Co\n0.709349 0.199902 0.709349 Co\n0.205421 0.703992 0.205421 Co\n0.709349 0.709349 0.199902 Co\n0.205421 0.205421 0.703992 Co\n0.296008 0.794579 0.794579 Co\n0.800098 0.290651 0.290651 Co\n0.794579 0.296008 0.794579 Co\n0.290651 0.800098 0.290651 Co\n0.794579 0.794579 0.296008 Co\n0.290651 0.290651 0.800098 Co\n0.000000 0.000000 0.000000 Co\n0.326454 0.326454 0.326454 Mo\n0.826201 0.826201 0.826201 Mo\n0.173799 0.173799 0.173799 Mo\n0.673546 0.673546 0.673546 Mo\n0.274965 0.274965 0.274965 Mo\n0.773953 0.773953 0.773953 Mo\n0.226047 0.226047 0.226047 Mo\n0.725035 0.725035 0.725035 Mo\n0.918152 0.918152 0.918152 Mo\n0.416667 0.416667 0.416667 Mo\n0.583333 0.583333 0.583333 Mo\n0.081848 0.081848 0.081848 Mo\n0.500000 0.500000 0.500000 Mo\n",
"nsites": 26,
"nelements": 2,
"elements": [
"Co",
"Mo"
],
"chemical_system": "Co-Mo",
"density": 9.867544293147681,
"density_atomic": 0.07673857404363049,
"volume": 338.81265483533014,
"volume_molar": 7.84760576418328,
"formula_full": "Co13 Mo13",
"formula_reduced": "CoMo",
"formula_anonymous": "AB",
"energy": -234.07046219,
"energy_per_atom": -9.002710084230769,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -234.07046219,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.969071,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:44.452000Z",
"spacegroup": 166
},
{
"id": "mp-862780",
"created_at": "2022-09-04T14:44:30.635039Z",
"structure_string": "K4 In2 P4 S14\n1.0\n5.384067 7.327179 0.000000\n-5.384067 7.327179 0.000000\n0.000000 2.942462 8.330857\nK In P S\n4 2 4 14\ndirect\n0.612046 0.047393 0.159098 K\n0.952607 0.387954 0.840902 K\n0.387954 0.952607 0.840902 K\n0.047393 0.612046 0.159098 K\n0.688960 0.311040 0.500000 In\n0.311040 0.688960 0.500000 In\n0.940119 0.940119 0.440683 P\n0.059881 0.059881 0.559317 P\n0.389951 0.389951 0.814672 P\n0.610049 0.610049 0.185328 P\n0.692372 0.369814 0.195650 S\n0.630186 0.307628 0.804350 S\n0.307628 0.630186 0.804350 S\n0.369814 0.692372 0.195650 S\n0.994053 0.994053 0.202619 S\n0.005947 0.005947 0.797381 S\n0.702575 0.014024 0.533864 S\n0.985976 0.297425 0.466136 S\n0.297425 0.985976 0.466136 S\n0.014024 0.702575 0.533864 S\n0.270125 0.270125 0.009657 S\n0.729875 0.729875 0.990343 S\n0.361482 0.361482 0.595434 S\n0.638518 0.638518 0.404566 S\n",
"nsites": 24,
"nelements": 4,
"elements": [
"K",
"In",
"P",
"S"
],
"chemical_system": "In-K-P-S",
"density": 2.4222875830602564,
"density_atomic": 0.03651273029979663,
"volume": 657.3049948043374,
"volume_molar": 16.493263337344953,
"formula_full": "K4 In2 P4 S14",
"formula_reduced": "K2InP2S7",
"formula_anonymous": "AB2C2D7",
"energy": -112.86341532,
"energy_per_atom": -4.702642305,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -105.82141532,
"band_gap": 1.8784,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002774,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:40.294000Z",
"spacegroup": 12
},
{
"id": "mp-865598",
"created_at": "2022-09-04T14:44:30.639881Z",
"structure_string": "Y2 Ga6\n1.0\n3.150973 -5.457645 0.000000\n3.150973 5.457645 0.000000\n0.000000 0.000000 4.581896\nY Ga\n2 6\ndirect\n0.333333 0.666667 0.750000 Y\n0.666667 0.333333 0.250000 Y\n0.147624 0.295248 0.250000 Ga\n0.704752 0.852376 0.250000 Ga\n0.147624 0.852376 0.250000 Ga\n0.852376 0.704752 0.750000 Ga\n0.295248 0.147624 0.750000 Ga\n0.852376 0.147624 0.750000 Ga\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Y",
"Ga"
],
"chemical_system": "Ga-Y",
"density": 6.281729619692389,
"density_atomic": 0.050765047771218395,
"volume": 157.58874168804894,
"volume_molar": 11.862769807958884,
"formula_full": "Y2 Ga6",
"formula_reduced": "YGa3",
"formula_anonymous": "AB3",
"energy": -35.40022851,
"energy_per_atom": -4.42502856375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -35.40022851,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008718,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:40.894000Z",
"spacegroup": 194
},
{
"id": "mp-1522867",
"created_at": "2022-09-04T14:44:30.653322Z",
"structure_string": "Ba4 Sr4 Sm4 Sb4 O24\n1.0\n8.532833 0.000000 0.000000\n0.000000 8.539636 0.000000\n0.000000 0.000000 8.526503\nBa Sr Sm Sb O\n4 4 4 4 24\ndirect\n-0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n-0.000000 0.500000 -0.000000 Ba\n-0.000000 0.000000 0.500000 Ba\n-0.000000 0.500000 0.500000 Sr\n0.500000 0.000000 0.500000 Sr\n0.500000 0.500000 0.000000 Sr\n0.500000 0.000000 0.000000 Sr\n0.252107 0.250478 0.250669 Sm\n0.747893 0.749522 0.250669 Sm\n0.747893 0.250478 0.749331 Sm\n0.252107 0.749522 0.749331 Sm\n0.746332 0.749292 0.750514 Sb\n0.253668 0.250708 0.750514 Sb\n0.253668 0.749292 0.249486 Sb\n0.746332 0.250708 0.249486 Sb\n0.981952 0.225205 0.271736 O\n0.018048 0.774795 0.271736 O\n0.018048 0.225205 0.728264 O\n0.981952 0.774795 0.728264 O\n0.282407 0.983113 0.220101 O\n0.282407 0.016887 0.779899 O\n0.717593 0.016887 0.220101 O\n0.717593 0.983113 0.779899 O\n0.228715 0.275409 0.984027 O\n0.771285 0.275409 0.015973 O\n0.228715 0.724591 0.015973 O\n0.771285 0.724591 0.984027 O\n0.515549 0.286564 0.220002 O\n0.484451 0.713436 0.220002 O\n0.484451 0.286564 0.779998 O\n0.515549 0.713436 0.779998 O\n0.221892 0.516860 0.285932 O\n0.221892 0.483140 0.714068 O\n0.778108 0.483140 0.285932 O\n0.778108 0.516860 0.714068 O\n0.284800 0.217739 0.517596 O\n0.715200 0.217739 0.482404 O\n0.284800 0.782261 0.482404 O\n0.715200 0.782261 0.517596 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Ba",
"Sr",
"Sm",
"Sb",
"O"
],
"chemical_system": "Ba-O-Sb-Sm-Sr",
"density": 6.3402540087929795,
"density_atomic": 0.06438081005892532,
"volume": 621.3031486150844,
"volume_molar": 9.353937538978093,
"formula_full": "Ba4 Sr4 Sm4 Sb4 O24",
"formula_reduced": "BaSrSmSbO6",
"formula_anonymous": "ABCDE6",
"energy": -289.91447323,
"energy_per_atom": -7.24786183075,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -273.42647323,
"band_gap": 3.5046,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:43.660000Z",
"spacegroup": 16
},
{
"id": "mp-1197494",
"created_at": "2022-09-04T14:44:30.595275Z",
"structure_string": "Cs4 V4 P12 H4 O40\n1.0\n0.000527 -8.871197 0.000252\n-0.003993 0.000255 -9.217052\n11.499241 -0.000736 -4.408679\nCs V P H O\n4 4 12 4 40\ndirect\n0.564095 0.249915 0.500060 Cs\n0.064016 0.249924 0.000012 Cs\n0.436028 0.750068 0.499998 Cs\n0.935950 0.750068 0.999907 Cs\n0.750033 0.500008 0.749977 V\n0.749950 0.000046 0.250009 V\n0.250061 0.500076 0.250063 V\n0.250031 0.000182 0.750043 V\n0.124053 0.249857 0.499983 P\n0.624137 0.249960 0.999931 P\n0.875881 0.750047 0.500064 P\n0.375979 0.750021 0.000006 P\n0.939705 0.200117 0.707348 P\n0.439785 0.200087 0.207311 P\n0.939700 0.299763 0.292586 P\n0.439729 0.299984 0.792627 P\n0.060127 0.799896 0.292634 P\n0.560246 0.799977 0.792599 P\n0.060356 0.700121 0.707416 P\n0.560341 0.700219 0.207351 P\n0.249938 0.999802 0.250058 H\n0.750074 0.000033 0.749976 H\n0.750062 0.499979 0.249994 H\n0.249979 0.500081 0.749958 H\n0.013842 0.196614 0.417709 O\n0.513913 0.196733 0.917667 O\n0.013921 0.303241 0.582273 O\n0.514055 0.303278 0.082291 O\n0.986126 0.803235 0.582351 O\n0.486164 0.803352 0.082280 O\n0.986008 0.696739 0.417729 O\n0.486120 0.696707 0.917686 O\n0.818200 0.102139 0.677414 O\n0.318333 0.102021 0.177432 O\n0.817963 0.397531 0.322472 O\n0.318187 0.397891 0.822592 O\n0.181615 0.897993 0.322524 O\n0.681832 0.897837 0.822538 O\n0.181762 0.602034 0.677440 O\n0.682050 0.602415 0.177503 O\n0.878091 0.315955 0.757913 O\n0.378155 0.315846 0.257879 O\n0.878261 0.183876 0.241991 O\n0.378078 0.184228 0.742082 O\n0.121794 0.684133 0.242066 O\n0.621822 0.684158 0.742019 O\n0.122013 0.815910 0.757932 O\n0.621644 0.815992 0.258083 O\n0.212894 0.391482 0.428341 O\n0.712863 0.391662 0.928250 O\n0.212912 0.108417 0.571659 O\n0.712979 0.108451 0.071442 O\n0.787089 0.608357 0.571677 O\n0.287125 0.608457 0.071766 O\n0.786980 0.891506 0.428540 O\n0.287101 0.891496 0.928422 O\n0.065239 0.397176 0.213854 O\n0.565193 0.397266 0.713638 O\n0.065083 0.102776 0.786260 O\n0.565239 0.102782 0.286248 O\n0.934799 0.602753 0.786238 O\n0.434924 0.602767 0.286230 O\n0.934574 0.897242 0.213860 O\n0.434801 0.897324 0.713800 O\n",
"nsites": 64,
"nelements": 5,
"elements": [
"Cs",
"V",
"P",
"H",
"O"
],
"chemical_system": "Cs-H-O-P-V",
"density": 3.092001530687707,
"density_atomic": 0.06805568545100903,
"volume": 940.4063683418694,
"volume_molar": 8.848843002742417,
"formula_full": "Cs4 V4 P12 H4 O40",
"formula_reduced": "CsVP3HO10",
"formula_anonymous": "ABCD3E10",
"energy": -482.33424411,
"energy_per_atom": -7.53647256421875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -448.05424411,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0000619,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:43.815000Z",
"spacegroup": 15
},
{
"id": "mp-1201907",
"created_at": "2022-09-04T14:44:30.136032Z",
"structure_string": "Ba20 Hg103\n1.0\n0.000000 12.132016 12.132016\n12.132016 0.000000 12.132016\n12.132016 12.132016 0.000000\nBa Hg\n20 103\ndirect\n0.595249 0.595249 0.214253 Ba\n0.595249 0.214253 0.595249 Ba\n0.214253 0.595249 0.595249 Ba\n0.595249 0.595249 0.595249 Ba\n0.841811 0.841811 0.474568 Ba\n0.841811 0.474568 0.841811 Ba\n0.474568 0.841811 0.841811 Ba\n0.841811 0.841811 0.841811 Ba\n0.183480 0.183480 0.816520 Ba\n0.816520 0.183480 0.816520 Ba\n0.183480 0.816520 0.816520 Ba\n0.816520 0.816520 0.183480 Ba\n0.183480 0.816520 0.183480 Ba\n0.816520 0.183480 0.183480 Ba\n0.055107 0.055107 0.444893 Ba\n0.444893 0.055107 0.444893 Ba\n0.055107 0.444893 0.444893 Ba\n0.444893 0.444893 0.055107 Ba\n0.055107 0.444893 0.055107 Ba\n0.444893 0.055107 0.055107 Ba\n0.420134 0.826082 0.106510 Hg\n0.647274 0.420134 0.106510 Hg\n0.826082 0.647274 0.106510 Hg\n0.647274 0.826082 0.106510 Hg\n0.826082 0.420134 0.106510 Hg\n0.420134 0.647274 0.106510 Hg\n0.647274 0.106510 0.826082 Hg\n0.826082 0.106510 0.420134 Hg\n0.420134 0.106510 0.647274 Hg\n0.420134 0.106510 0.826082 Hg\n0.647274 0.106510 0.420134 Hg\n0.826082 0.106510 0.647274 Hg\n0.106510 0.647274 0.420134 Hg\n0.106510 0.826082 0.647274 Hg\n0.106510 0.420134 0.826082 Hg\n0.106510 0.420134 0.647274 Hg\n0.106510 0.647274 0.826082 Hg\n0.106510 0.826082 0.420134 Hg\n0.826082 0.420134 0.647274 Hg\n0.420134 0.647274 0.826082 Hg\n0.647274 0.826082 0.420134 Hg\n0.826082 0.647274 0.420134 Hg\n0.420134 0.826082 0.647274 Hg\n0.647274 0.420134 0.826082 Hg\n0.618616 0.795073 0.967695 Hg\n0.618616 0.618616 0.967695 Hg\n0.795073 0.618616 0.967695 Hg\n0.618616 0.967695 0.795073 Hg\n0.795073 0.967695 0.618616 Hg\n0.618616 0.967695 0.618616 Hg\n0.967695 0.618616 0.618616 Hg\n0.967695 0.795073 0.618616 Hg\n0.967695 0.618616 0.795073 Hg\n0.795073 0.618616 0.618616 Hg\n0.618616 0.618616 0.795073 Hg\n0.618616 0.795073 0.618616 Hg\n0.992593 0.301507 0.713307 Hg\n0.992593 0.992593 0.713307 Hg\n0.301507 0.992593 0.713307 Hg\n0.992593 0.713307 0.301507 Hg\n0.301507 0.713307 0.992593 Hg\n0.992593 0.713307 0.992593 Hg\n0.713307 0.992593 0.992593 Hg\n0.713307 0.301507 0.992593 Hg\n0.713307 0.992593 0.301507 Hg\n0.301507 0.992593 0.992593 Hg\n0.992593 0.992593 0.301507 Hg\n0.992593 0.301507 0.992593 Hg\n0.455307 0.819845 0.269540 Hg\n0.455307 0.455307 0.269540 Hg\n0.819845 0.455307 0.269540 Hg\n0.455307 0.269540 0.819845 Hg\n0.819845 0.269540 0.455307 Hg\n0.455307 0.269540 0.455307 Hg\n0.269540 0.455307 0.455307 Hg\n0.269540 0.819845 0.455307 Hg\n0.269540 0.455307 0.819845 Hg\n0.819845 0.455307 0.455307 Hg\n0.455307 0.455307 0.819845 Hg\n0.455307 0.819845 0.455307 Hg\n0.201132 0.201132 0.396604 Hg\n0.201132 0.396604 0.201132 Hg\n0.396604 0.201132 0.201132 Hg\n0.201132 0.201132 0.201132 Hg\n0.326482 0.326482 0.020555 Hg\n0.326482 0.020555 0.326482 Hg\n0.020555 0.326482 0.326482 Hg\n0.326482 0.326482 0.326482 Hg\n0.454250 0.454250 0.637250 Hg\n0.454250 0.637250 0.454250 Hg\n0.637250 0.454250 0.454250 Hg\n0.454250 0.454250 0.454250 Hg\n0.048648 0.048648 0.854055 Hg\n0.048648 0.854055 0.048648 Hg\n0.854055 0.048648 0.048648 Hg\n0.048648 0.048648 0.048648 Hg\n0.926566 0.926566 0.220302 Hg\n0.926566 0.220302 0.926566 Hg\n0.220302 0.926566 0.926566 Hg\n0.926566 0.926566 0.926566 Hg\n0.241220 0.956760 0.560801 Hg\n0.241220 0.241220 0.560801 Hg\n0.956760 0.241220 0.560801 Hg\n0.241220 0.560801 0.956760 Hg\n0.956760 0.560801 0.241220 Hg\n0.241220 0.560801 0.241220 Hg\n0.560801 0.241220 0.241220 Hg\n0.560801 0.956760 0.241220 Hg\n0.560801 0.241220 0.956760 Hg\n0.956760 0.241220 0.241220 Hg\n0.241220 0.241220 0.956760 Hg\n0.241220 0.956760 0.241220 Hg\n0.323367 0.323367 0.676633 Hg\n0.676633 0.323367 0.676633 Hg\n0.323367 0.676633 0.676633 Hg\n0.676633 0.676633 0.323367 Hg\n0.323367 0.676633 0.323367 Hg\n0.676633 0.323367 0.323367 Hg\n0.750000 0.750000 0.750000 Hg\n0.123640 0.123640 0.629081 Hg\n0.123640 0.629081 0.123640 Hg\n0.629081 0.123640 0.123640 Hg\n0.123640 0.123640 0.123640 Hg\n",
"nsites": 123,
"nelements": 2,
"elements": [
"Ba",
"Hg"
],
"chemical_system": "Ba-Hg",
"density": 10.88357778360348,
"density_atomic": 0.03444103487830956,
"volume": 3571.321257755339,
"volume_molar": 17.485365295433247,
"formula_full": "Ba20 Hg103",
"formula_reduced": "Ba20Hg103",
"formula_anonymous": "A20B103",
"energy": -107.2621829,
"energy_per_atom": -0.8720502674796747,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -107.2621829,
"band_gap": 0.1802999999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.2615124,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:42.444000Z",
"spacegroup": 216
}
]
}