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{
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{
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{
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{
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"created_at": "2022-09-04T14:48:12.807970Z",
"structure_string": "K8 Li8 P16 O48\n1.0\n7.014832 6.975573 0.000000\n-7.014832 6.975573 0.000000\n0.000000 0.057282 12.015139\nK Li P O\n8 8 16 48\ndirect\n0.778713 0.531110 0.955717 K\n0.468890 0.221287 0.544283 K\n0.998683 0.746487 0.471272 K\n0.221287 0.468890 0.044283 K\n0.531110 0.778713 0.455717 K\n0.001317 0.253513 0.528728 K\n0.253513 0.001317 0.028728 K\n0.746487 0.998683 0.971272 K\n0.611819 0.772102 0.127587 Li\n0.255982 0.882671 0.567845 Li\n0.117329 0.744018 0.932155 Li\n0.388181 0.227898 0.872413 Li\n0.227898 0.388181 0.372413 Li\n0.772102 0.611819 0.627587 Li\n0.882671 0.255982 0.067845 Li\n0.744018 0.117329 0.432155 Li\n0.480189 0.519811 0.250000 P\n0.034326 0.965674 0.750000 P\n0.551495 0.289477 0.098975 P\n0.469359 0.948023 0.751780 P\n0.710523 0.448505 0.401025 P\n0.289477 0.551495 0.598975 P\n0.530641 0.051977 0.248220 P\n0.948023 0.469359 0.251780 P\n0.247024 0.053873 0.336732 P\n0.946127 0.752976 0.163268 P\n0.519811 0.480189 0.750000 P\n0.051977 0.530641 0.748220 P\n0.053873 0.247024 0.836732 P\n0.965674 0.034326 0.250000 P\n0.752976 0.946127 0.663268 P\n0.448505 0.710523 0.901025 P\n0.052700 0.128969 0.742318 O\n0.555021 0.451971 0.357089 O\n0.947300 0.871031 0.257682 O\n0.450023 0.789617 0.782232 O\n0.580134 0.036204 0.365863 O\n0.334480 0.479382 0.258806 O\n0.549977 0.210383 0.217768 O\n0.965842 0.583937 0.656070 O\n0.086682 0.915498 0.859058 O\n0.479382 0.334480 0.758806 O\n0.034158 0.416063 0.343930 O\n0.128969 0.052700 0.242318 O\n0.444979 0.548029 0.642911 O\n0.235433 0.932622 0.411043 O\n0.741845 0.575358 0.464652 O\n0.963796 0.419866 0.134137 O\n0.036204 0.580134 0.865863 O\n0.575358 0.741845 0.964652 O\n0.258087 0.191154 0.388728 O\n0.808846 0.741913 0.111272 O\n0.915498 0.086682 0.359058 O\n0.419866 0.963796 0.634137 O\n0.067378 0.764567 0.088957 O\n0.367656 0.031664 0.245625 O\n0.451971 0.555021 0.857089 O\n0.273410 0.685544 0.542099 O\n0.632344 0.968336 0.754375 O\n0.258155 0.424642 0.535348 O\n0.084502 0.913318 0.640942 O\n0.416063 0.034158 0.843930 O\n0.685544 0.273410 0.042099 O\n0.741913 0.808846 0.611272 O\n0.913318 0.084502 0.140942 O\n0.583937 0.965842 0.156070 O\n0.314456 0.726590 0.957901 O\n0.520618 0.665520 0.241194 O\n0.968336 0.632344 0.254375 O\n0.932622 0.235433 0.911043 O\n0.210383 0.549977 0.717768 O\n0.191154 0.258087 0.888728 O\n0.548029 0.444979 0.142911 O\n0.764567 0.067378 0.588957 O\n0.424642 0.258155 0.035348 O\n0.031664 0.367656 0.745625 O\n0.871031 0.947300 0.757682 O\n0.726590 0.314456 0.457901 O\n0.665520 0.520618 0.741194 O\n0.789617 0.450023 0.282232 O\n",
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"structure_string": "Ba1 Sr3 Zr4 O12\n1.0\n5.911003 -0.000464 0.000000\n-0.000372 5.937010 0.000000\n0.000000 0.000000 8.352547\nBa Sr Zr O\n1 3 4 12\ndirect\n0.496360 0.012554 0.250000 Ba\n0.008806 0.526259 0.250000 Sr\n0.506353 0.969772 0.750000 Sr\n0.997970 0.478657 0.750000 Sr\n0.500001 0.497169 0.997512 Zr\n0.001261 0.001182 0.503099 Zr\n0.500001 0.497169 0.502488 Zr\n0.001261 0.001182 0.996901 Zr\n0.574467 0.497184 0.250000 O\n0.947143 0.980788 0.250000 O\n0.426675 0.511781 0.750000 O\n0.078832 0.023254 0.750000 O\n0.270695 0.771648 0.026932 O\n0.216369 0.283608 0.462778 O\n0.719953 0.220366 0.540271 O\n0.773419 0.725902 0.958930 O\n0.719953 0.220366 0.959729 O\n0.773419 0.725902 0.541070 O\n0.270695 0.771648 0.473068 O\n0.216369 0.283608 0.037222 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Ba",
"Sr",
"Zr",
"O"
],
"chemical_system": "Ba-O-Sr-Zr",
"density": 5.421850600351226,
"density_atomic": 0.06823105861894978,
"volume": 293.1216429118309,
"volume_molar": 8.82609896708751,
"formula_full": "Ba1 Sr3 Zr4 O12",
"formula_reduced": "BaSr3Zr4O12",
"formula_anonymous": "AB3C4D12",
"energy": -173.49547741000003,
"energy_per_atom": -8.674773870500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -165.25147741,
"band_gap": 3.4848000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000716,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:26.213000Z",
"spacegroup": 6
},
{
"id": "mp-1220360",
"created_at": "2022-09-04T14:47:59.136103Z",
"structure_string": "Nb1 Os3\n1.0\n1.390479 -2.408380 0.000000\n1.390479 2.408380 0.000000\n0.000000 0.000000 9.122905\nNb Os\n1 3\ndirect\n0.666667 0.333333 0.000000 Nb\n0.666667 0.333333 0.500000 Os\n0.333333 0.666667 0.265792 Os\n0.333333 0.666667 0.734208 Os\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Nb",
"Os"
],
"chemical_system": "Nb-Os",
"density": 18.034350722660598,
"density_atomic": 0.06546473240532237,
"volume": 61.101601626264255,
"volume_molar": 9.199061141370207,
"formula_full": "Nb1 Os3",
"formula_reduced": "NbOs3",
"formula_anonymous": "AB3",
"energy": -43.62296908,
"energy_per_atom": -10.90574227,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -43.62296908,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0070268,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:26.213000Z",
"spacegroup": 187
},
{
"id": "mp-1190003",
"created_at": "2022-09-04T14:48:00.602369Z",
"structure_string": "Rb3 Se3 O12\n1.0\n3.863287 10.268765 0.000000\n-3.863287 10.268765 0.000000\n0.000000 1.001504 4.433885\nRb Se O\n3 3 12\ndirect\n0.493460 0.506540 0.000000 Rb\n0.245788 0.083899 0.417572 Rb\n0.916101 0.754212 0.582428 Rb\n0.998207 0.001793 0.000000 Se\n0.742866 0.587953 0.290744 Se\n0.412047 0.257134 0.709256 Se\n0.182422 0.945463 0.042670 O\n0.054537 0.817578 0.957330 O\n0.891014 0.163832 0.697406 O\n0.836168 0.108986 0.302594 O\n0.843715 0.421794 0.059577 O\n0.578206 0.156285 0.940423 O\n0.553703 0.656888 0.470579 O\n0.343112 0.446297 0.529421 O\n0.901324 0.488411 0.537825 O\n0.511589 0.098676 0.462175 O\n0.698262 0.762121 0.096400 O\n0.237879 0.301738 0.903600 O\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Rb",
"Se",
"O"
],
"chemical_system": "O-Rb-Se",
"density": 3.234633931164582,
"density_atomic": 0.05116616851000878,
"volume": 351.79495600650574,
"volume_molar": 11.769770798495474,
"formula_full": "Rb3 Se3 O12",
"formula_reduced": "RbSeO4",
"formula_anonymous": "ABC4",
"energy": -96.04743514,
"energy_per_atom": -5.335968618888889,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -87.80343514,
"band_gap": 0.5063000000000002,
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"is_magnetic": true,
"total_magnetization": 3.0009749,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:26.214000Z",
"spacegroup": 5
}
]
}