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{
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{
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{
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"structure_string": "Sr1 H16 O10\n1.0\n5.766333 0.000000 0.000000\n0.130441 6.373337 0.000000\n0.263275 0.039913 6.949002\nSr H O\n1 16 10\ndirect\n0.003542 0.988275 0.994161 Sr\n0.261073 0.293671 0.316688 H\n0.252983 0.412396 0.126655 H\n0.313549 0.686040 0.643242 H\n0.452107 0.793070 0.800998 H\n0.292239 0.076426 0.679265 H\n0.309549 0.334731 0.641506 H\n0.273088 0.666277 0.311829 H\n0.449344 0.757788 0.170834 H\n0.723518 0.637402 0.697410 H\n0.739183 0.579904 0.915190 H\n0.575883 0.229645 0.199878 H\n0.714638 0.326507 0.364378 H\n0.706509 0.686400 0.359322 H\n0.706695 0.940425 0.311349 H\n0.539766 0.220845 0.820188 H\n0.745426 0.310622 0.703631 H\n0.386393 0.504826 0.508435 O\n0.647521 0.514066 0.508232 O\n0.256995 0.266808 0.176936 O\n0.299495 0.808724 0.740964 O\n0.260424 0.215695 0.739489 O\n0.280110 0.724466 0.177921 O\n0.749464 0.701892 0.830236 O\n0.725080 0.210363 0.262923 O\n0.728414 0.799369 0.251982 O\n0.712649 0.234131 0.825352 O\n",
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{
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{
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"created_at": "2022-09-04T14:46:00.424008Z",
"structure_string": "K2 Ba1 Fe6 As6\n1.0\n2.718870 8.171662 0.000000\n-2.718870 8.171662 0.000000\n0.000000 2.721915 6.650922\nK Ba Fe As\n2 1 6 6\ndirect\n0.669961 0.669961 0.000226 K\n0.330039 0.330039 0.999774 K\n0.000000 0.000000 0.000000 Ba\n0.750968 0.249032 0.500000 Fe\n0.083533 0.583983 0.499459 Fe\n0.416017 0.916467 0.500541 Fe\n0.583983 0.083533 0.499459 Fe\n0.916467 0.416017 0.500541 Fe\n0.249032 0.750968 0.500000 Fe\n0.882087 0.882087 0.697377 As\n0.217816 0.217816 0.694292 As\n0.551843 0.551843 0.696978 As\n0.448157 0.448157 0.303022 As\n0.782184 0.782184 0.305708 As\n0.117913 0.117913 0.302623 As\n",
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{
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"structure_string": "La2 Ta2 Zn2 Cr2 O12\n1.0\n5.725048 0.000000 0.000000\n0.000000 5.422845 0.000000\n0.000000 5.298294 8.484409\nLa Ta Zn Cr O\n2 2 2 2 12\ndirect\n0.302618 0.780260 0.247595 La\n0.697382 0.780260 0.747595 La\n0.221733 0.502230 0.997462 Ta\n0.778267 0.502230 0.497462 Ta\n0.645937 0.257181 0.250939 Zn\n0.354063 0.257181 0.750939 Zn\n0.242300 0.004615 0.500755 Cr\n0.757700 0.004615 0.000755 Cr\n0.746344 0.380773 0.720506 O\n0.051124 0.152052 0.054662 O\n0.043679 0.750495 0.444987 O\n0.546549 0.238484 0.065781 O\n0.552831 0.859259 0.435523 O\n0.290366 0.574647 0.781792 O\n0.253656 0.380773 0.220506 O\n0.948876 0.152052 0.554662 O\n0.956321 0.750495 0.944987 O\n0.453451 0.238484 0.565781 O\n0.447169 0.859259 0.935523 O\n0.709634 0.574647 0.281792 O\n",
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"id": "mp-1522224",
"created_at": "2022-09-04T14:46:00.237347Z",
"structure_string": "Ba2 Sr2 La2 Bi2 O12\n1.0\n6.178722 0.000371 0.014354\n0.006195 6.256259 -0.010695\n0.029692 -0.006269 8.795890\nBa Sr La Bi O\n2 2 2 2 12\ndirect\n0.992948 0.032999 0.250261 Ba\n0.007052 0.967001 0.749739 Ba\n0.509282 0.537714 0.251467 Sr\n0.490718 0.462286 0.748533 Sr\n0.500000 -0.000000 0.000000 La\n0.000000 0.500000 0.500000 La\n0.000000 0.500000 0.000000 Bi\n0.500000 -0.000000 0.500000 Bi\n0.197789 0.224060 0.956343 O\n0.310391 0.717771 0.551772 O\n0.802211 0.775940 0.043657 O\n0.689609 0.282229 0.448228 O\n0.278199 0.695935 0.947641 O\n0.222067 0.199482 0.535216 O\n0.721801 0.304065 0.052359 O\n0.777933 0.800518 0.464784 O\n0.426013 0.953264 0.263301 O\n0.097379 0.484489 0.235918 O\n0.573986 0.046736 0.736699 O\n0.902621 0.515511 0.764082 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Ba",
"Sr",
"La",
"Bi",
"O"
],
"chemical_system": "Ba-Bi-La-O-Sr",
"density": 6.532887225012007,
"density_atomic": 0.0588221362558248,
"volume": 340.00805263204836,
"volume_molar": 10.23788176241842,
"formula_full": "Ba2 Sr2 La2 Bi2 O12",
"formula_reduced": "BaSrLaBiO6",
"formula_anonymous": "ABCDE6",
"energy": -139.99328717,
"energy_per_atom": -6.9996643585000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -131.74928717,
"band_gap": 1.8136,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:15.203000Z",
"spacegroup": 2
},
{
"id": "mp-1233348",
"created_at": "2022-09-04T14:45:58.358480Z",
"structure_string": "Mg1 Co4 P8 O28\n1.0\n6.632257 -0.013749 -2.270177\n-0.038174 8.202913 -0.063114\n0.035787 -0.073445 9.521419\nMg Co P O\n1 4 8 28\ndirect\n0.084081 0.065052 0.580636 Mg\n0.733191 0.776775 0.015742 Co\n0.709557 0.727382 0.509467 Co\n0.293062 0.311691 0.475206 Co\n0.282668 0.229928 0.997495 Co\n0.525696 0.069192 0.804705 P\n0.468962 0.922894 0.222916 P\n0.538957 0.423917 0.283249 P\n0.923709 0.966615 0.799770 P\n0.078081 0.459177 0.704082 P\n0.073534 0.045689 0.213081 P\n0.482512 0.573738 0.715043 P\n0.931618 0.552279 0.300729 P\n0.519809 0.591779 0.350075 O\n0.885095 0.618600 0.144602 O\n0.870961 0.960620 0.160864 O\n0.914165 0.685167 0.411384 O\n0.114928 0.399501 0.861287 O\n0.118924 0.067103 0.835102 O\n0.092613 0.316450 0.597882 O\n0.245585 0.594239 0.699573 O\n0.114617 0.115761 0.374545 O\n0.137761 0.471021 0.347010 O\n0.102721 0.179328 0.110329 O\n0.482334 0.212633 0.896211 O\n0.381955 0.065753 0.645685 O\n0.529237 0.905565 0.880935 O\n0.240008 0.905371 0.224127 O\n0.489081 0.406021 0.639445 O\n0.607866 0.582472 0.875788 O\n0.894415 0.911310 0.636297 O\n0.493426 0.284794 0.374844 O\n0.410350 0.415196 0.120436 O\n0.773915 0.405629 0.295450 O\n0.749569 0.098194 0.795965 O\n0.482962 0.086428 0.149783 O\n0.605471 0.915589 0.383239 O\n0.505765 0.785816 0.122502 O\n0.917226 0.828664 0.900668 O\n0.877440 0.546154 0.651667 O\n0.529134 0.712181 0.620752 O\n",
"nsites": 41,
"nelements": 4,
"elements": [
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"Co",
"P",
"O"
],
"chemical_system": "Co-Mg-O-P",
"density": 3.060320291625643,
"density_atomic": 0.07905504356199089,
"volume": 518.625987067478,
"volume_molar": 7.617655355888519,
"formula_full": "Mg1 Co4 P8 O28",
"formula_reduced": "MgCo4(P2O7)4",
"formula_anonymous": "AB4C8D28",
"energy": -302.54480632,
"energy_per_atom": -7.379141617560976,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -276.75680632,
"band_gap": 0.0592,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0000002,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:09.057000Z",
"spacegroup": 1
}
]
}