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{
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{
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{
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{
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{
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"structure_string": "Li4 Co2 P4 O14\n1.0\n2.427056 4.637003 0.000000\n-2.427056 4.637003 0.000000\n0.000000 1.256892 11.467616\nLi Co P O\n4 2 4 14\ndirect\n0.623852 0.079542 0.660852 Li\n0.920458 0.376148 0.839148 Li\n0.079542 0.623852 0.160852 Li\n0.376148 0.920458 0.339148 Li\n0.000000 0.500000 0.500000 Co\n0.500000 0.000000 0.000000 Co\n0.654678 0.240787 0.372737 P\n0.759213 0.345322 0.127263 P\n0.240787 0.654678 0.872737 P\n0.345322 0.759213 0.627263 P\n0.317979 0.501235 0.595245 O\n0.650129 0.671962 0.160448 O\n0.043171 0.199935 0.045606 O\n0.498765 0.682021 0.904755 O\n0.887780 0.112220 0.250000 O\n0.800065 0.956829 0.454394 O\n0.328038 0.349871 0.339552 O\n0.671962 0.650129 0.660448 O\n0.199935 0.043171 0.545606 O\n0.112220 0.887780 0.750000 O\n0.501235 0.317979 0.095245 O\n0.956829 0.800065 0.954394 O\n0.349871 0.328038 0.839552 O\n0.682021 0.498765 0.404755 O\n",
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"formula_full": "Li4 Co2 P4 O14",
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{
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"structure_string": "Rb2 Te1 Br6\n1.0\n-3.914476 3.914476 5.613495\n3.914476 -3.914476 5.613495\n3.914476 3.914476 -5.613495\nRb Te Br\n2 1 6\ndirect\n0.750000 0.250000 0.500000 Rb\n0.250000 0.750000 0.500000 Rb\n0.000000 0.000000 0.000000 Te\n0.267224 0.774695 0.041919 Br\n0.243707 0.243707 0.000000 Br\n0.774695 0.732776 0.507471 Br\n0.225305 0.267224 0.492529 Br\n0.756293 0.756293 0.000000 Br\n0.732776 0.225305 0.958081 Br\n",
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{
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{
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{
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{
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"id": "mp-1381342",
"created_at": "2022-09-04T14:46:11.777636Z",
"structure_string": "Pt4 Pb2 O8\n1.0\n5.743316 0.000000 0.000000\n-2.087539 5.867687 0.000000\n-0.782017 -3.409482 5.797451\nPt Pb O\n4 2 8\ndirect\n0.500000 0.000000 0.500000 Pt\n0.000000 0.500000 0.500000 Pt\n0.500000 0.500000 0.000000 Pt\n0.500000 0.500000 0.500000 Pt\n0.857200 0.103984 0.144104 Pb\n0.142800 0.896016 0.855896 Pb\n0.518498 0.138713 0.723317 O\n0.481502 0.861287 0.276683 O\n0.834561 0.673260 0.158580 O\n0.165439 0.326740 0.841420 O\n0.870216 0.160089 0.495135 O\n0.129784 0.839911 0.504865 O\n0.367770 0.328624 0.275085 O\n0.632230 0.671376 0.724915 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Pt",
"Pb",
"O"
],
"chemical_system": "O-Pb-Pt",
"density": 11.242268597979372,
"density_atomic": 0.07165744149304004,
"volume": 195.37398640390748,
"volume_molar": 8.404068906904692,
"formula_full": "Pt4 Pb2 O8",
"formula_reduced": "Pt2PbO4",
"formula_anonymous": "AB2C4",
"energy": -31.1418773,
"energy_per_atom": -2.224419807142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -25.6458773,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0266295,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:23.697000Z",
"spacegroup": 2
},
{
"id": "mp-850965",
"created_at": "2022-09-04T14:46:11.637877Z",
"structure_string": "Li4 Mn6 B6 O18\n1.0\n6.108670 0.000000 0.000000\n-1.247375 7.795195 0.000000\n-2.807584 -3.650863 7.862272\nLi Mn B O\n4 6 6 18\ndirect\n0.784464 0.453994 0.619492 Li\n0.564833 0.875227 0.055248 Li\n0.435167 0.124773 0.944751 Li\n0.215536 0.546006 0.380508 Li\n0.358454 0.112225 0.267408 Mn\n0.946553 0.192523 0.412023 Mn\n0.281779 0.533050 0.059796 Mn\n0.718221 0.466950 0.940204 Mn\n0.053447 0.807477 0.587977 Mn\n0.641546 0.887775 0.732592 Mn\n0.063051 0.794643 0.924238 B\n0.289771 0.544320 0.730362 B\n0.601955 0.854456 0.389145 B\n0.398045 0.145544 0.610855 B\n0.710229 0.455680 0.269638 B\n0.936949 0.205357 0.075762 B\n0.254849 0.957197 0.005411 O\n0.900747 0.741557 0.757797 O\n0.329910 0.659209 0.647547 O\n0.627169 0.965927 0.299714 O\n0.091828 0.391282 0.657534 O\n0.423686 0.688483 0.317456 O\n0.449012 0.602534 0.903459 O\n0.766425 0.926296 0.557252 O\n0.968359 0.326624 0.998590 O\n0.031641 0.673376 0.001410 O\n0.233575 0.073704 0.442748 O\n0.550988 0.397466 0.096541 O\n0.576314 0.311517 0.682544 O\n0.908172 0.608718 0.342466 O\n0.372831 0.034073 0.700286 O\n0.670090 0.340791 0.352453 O\n0.099253 0.258443 0.242203 O\n0.745151 0.042803 0.994589 O\n",
"nsites": 34,
"nelements": 4,
"elements": [
"Li",
"Mn",
"B",
"O"
],
"chemical_system": "B-Li-Mn-O",
"density": 3.1501924058472914,
"density_atomic": 0.09081491993940459,
"volume": 374.38782110567496,
"volume_molar": 6.631223992729628,
"formula_full": "Li4 Mn6 B6 O18",
"formula_reduced": "Li2Mn3(BO3)3",
"formula_anonymous": "A2B3C3D9",
"energy": -275.16026333,
"energy_per_atom": -8.092948921470589,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -252.78626333,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 28.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:23.760000Z",
"spacegroup": 2
}
]
}