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{
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{
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{
"id": "mp-766887",
"created_at": "2022-09-04T14:39:40.734033Z",
"structure_string": "Li13 Co15 O28\n1.0\n7.769220 0.000000 0.000000\n-2.072288 7.991638 0.000000\n-2.298159 -2.808242 8.115743\nLi Co O\n13 15 28\ndirect\n0.071553 0.711017 0.784796 Li\n0.355321 0.571573 0.927338 Li\n0.145701 0.429534 0.572259 Li\n0.283539 0.853637 0.142645 Li\n0.782296 0.853559 0.639780 Li\n0.429992 0.287534 0.713544 Li\n0.570008 0.712466 0.286456 Li\n0.716461 0.146363 0.857355 Li\n0.854299 0.570466 0.427741 Li\n0.217704 0.146441 0.360220 Li\n0.500000 0.000000 0.500000 Li\n0.644679 0.428427 0.072662 Li\n0.928447 0.288983 0.215204 Li\n0.140958 0.928458 0.566106 Co\n0.428409 0.786049 0.712799 Co\n0.066091 0.215642 0.786526 Co\n0.712278 0.639590 0.853136 Co\n0.211922 0.643240 0.359674 Co\n0.646799 0.931827 0.076724 Co\n0.000000 0.500000 0.000000 Co\n0.353201 0.068173 0.923276 Co\n0.500000 0.500000 0.500000 Co\n0.788078 0.356760 0.640326 Co\n0.933909 0.784358 0.213474 Co\n0.287722 0.360410 0.146864 Co\n0.571591 0.213951 0.287201 Co\n0.000000 0.000000 0.000000 Co\n0.859042 0.071542 0.433894 Co\n0.070218 0.969942 0.801056 O\n0.367719 0.833415 0.925163 O\n0.143116 0.694644 0.560234 O\n0.068379 0.458274 0.789071 O\n0.203809 0.885567 0.348788 O\n0.004929 0.236960 0.997711 O\n0.727940 0.890003 0.870842 O\n0.439610 0.543730 0.702925 O\n0.595982 0.976397 0.294855 O\n0.346507 0.307449 0.925239 O\n0.490696 0.733898 0.504633 O\n0.875747 0.842531 0.431279 O\n0.721063 0.405841 0.850422 O\n0.765417 0.595051 0.635831 O\n0.234583 0.404949 0.364169 O\n0.278937 0.594159 0.149578 O\n0.124253 0.157469 0.568721 O\n0.653493 0.692551 0.074761 O\n0.404018 0.023603 0.705145 O\n0.509304 0.266102 0.495367 O\n0.560390 0.456270 0.297075 O\n0.856884 0.305356 0.439766 O\n0.796191 0.114433 0.651212 O\n0.272060 0.109997 0.129158 O\n0.931621 0.541726 0.210929 O\n0.995071 0.763040 0.002289 O\n0.632281 0.166585 0.074837 O\n0.929782 0.030058 0.198944 O\n",
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{
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"structure_string": "Lu6 Mn6 Ge12\n1.0\n2.697952 -9.181934 0.000000\n2.697952 9.181934 0.000000\n0.000000 0.000000 8.197642\nLu Mn Ge\n6 6 12\ndirect\n0.093635 0.906365 0.252051 Lu\n0.906365 0.093635 0.747949 Lu\n0.906365 0.093635 0.252051 Lu\n0.093635 0.906365 0.747949 Lu\n0.359405 0.640595 0.500000 Lu\n0.640595 0.359405 0.500000 Lu\n0.500000 0.000000 0.747927 Mn\n0.000000 0.500000 0.747927 Mn\n0.500000 0.000000 0.252073 Mn\n0.000000 0.500000 0.252073 Mn\n0.500000 0.500000 0.248612 Mn\n0.500000 0.500000 0.751388 Mn\n0.202697 0.797303 0.500000 Ge\n0.797303 0.202697 0.500000 Ge\n0.638156 0.361844 0.155412 Ge\n0.638156 0.361844 0.844588 Ge\n0.361844 0.638156 0.155412 Ge\n0.361844 0.638156 0.844588 Ge\n0.245707 0.245707 0.000000 Ge\n0.754293 0.754293 0.000000 Ge\n0.246357 0.246357 0.500000 Ge\n0.753643 0.753643 0.500000 Ge\n0.210916 0.789084 0.000000 Ge\n0.789084 0.210916 0.000000 Ge\n",
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{
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"total_magnetization": 0.0045426,
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"updated_at": "2021-11-28T01:34:33.217000Z",
"spacegroup": 38
},
{
"id": "mp-780137",
"created_at": "2022-09-04T14:39:40.757512Z",
"structure_string": "Li6 Mn8 B8 O24\n1.0\n5.288399 0.000000 0.000000\n0.260021 6.187063 0.000000\n0.699832 2.918821 15.387937\nLi Mn B O\n6 8 8 24\ndirect\n0.323822 0.618549 0.531812 Li\n0.162139 0.888794 0.228224 Li\n0.676178 0.381451 0.468188 Li\n0.680780 0.378296 0.970013 Li\n0.837861 0.111206 0.771776 Li\n0.319220 0.621704 0.029987 Li\n0.835372 0.836563 0.459667 Mn\n0.164628 0.163437 0.540333 Mn\n0.171541 0.166345 0.039900 Mn\n0.661625 0.682478 0.282516 Mn\n0.828459 0.833655 0.960100 Mn\n0.328804 0.324787 0.217906 Mn\n0.338375 0.317522 0.717484 Mn\n0.671196 0.675213 0.782094 Mn\n0.325956 0.967187 0.378172 B\n0.175506 0.512984 0.374672 B\n0.674044 0.032813 0.621828 B\n0.674563 0.008640 0.123293 B\n0.824086 0.502900 0.127272 B\n0.824494 0.487016 0.625328 B\n0.325437 0.991360 0.876707 B\n0.175914 0.497100 0.872728 B\n0.083840 0.447186 0.617064 O\n0.226160 0.907347 0.463926 O\n0.682453 0.586706 0.556708 O\n0.773840 0.092653 0.536074 O\n0.916160 0.552814 0.382936 O\n0.574995 0.890778 0.362162 O\n0.828608 0.892186 0.185590 O\n0.317547 0.413294 0.443292 O\n0.781174 0.091797 0.040696 O\n0.294340 0.593234 0.293416 O\n0.417756 0.047825 0.141101 O\n0.321879 0.414789 0.943349 O\n0.184880 0.081750 0.314112 O\n0.080289 0.449953 0.116445 O\n0.218826 0.908203 0.959304 O\n0.703300 0.455609 0.210383 O\n0.171392 0.107814 0.814410 O\n0.678121 0.585211 0.056651 O\n0.919711 0.550047 0.883555 O\n0.582244 0.952175 0.858899 O\n0.705660 0.406766 0.706584 O\n0.815120 0.918250 0.685888 O\n0.296700 0.544391 0.789617 O\n0.425005 0.109222 0.637838 O\n",
"nsites": 46,
"nelements": 4,
"elements": [
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"Mn",
"B",
"O"
],
"chemical_system": "B-Li-Mn-O",
"density": 3.138522983538202,
"density_atomic": 0.09136264820687344,
"volume": 503.4880326130839,
"volume_molar": 6.591469137764046,
"formula_full": "Li6 Mn8 B8 O24",
"formula_reduced": "Li3Mn4(BO3)4",
"formula_anonymous": "A3B4C4D12",
"energy": -370.53124623,
"energy_per_atom": -8.055027091956521,
"energy_above_hull": null,
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"energy_uncorrected": -340.69924623,
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"updated_at": "2021-11-28T01:34:24.504000Z",
"spacegroup": 2
},
{
"id": "mp-1198486",
"created_at": "2022-09-04T14:39:38.947014Z",
"structure_string": "Yb10 B4 O12 F18\n1.0\n3.128924 10.443158 0.000000\n-3.128924 10.443158 0.000000\n0.000000 0.919556 8.255662\nYb B O F\n10 4 12 18\ndirect\n0.842714 0.586217 0.685767 Yb\n0.413783 0.157286 0.814233 Yb\n0.157286 0.413783 0.314233 Yb\n0.586217 0.842714 0.185767 Yb\n0.030064 0.216422 0.106407 Yb\n0.783578 0.969936 0.393593 Yb\n0.969936 0.783578 0.893593 Yb\n0.216422 0.030064 0.606407 Yb\n0.673417 0.326583 0.750000 Yb\n0.326583 0.673417 0.250000 Yb\n0.549981 0.632759 0.945827 B\n0.367241 0.450019 0.554173 B\n0.450019 0.367241 0.054173 B\n0.632759 0.549981 0.445827 B\n0.362670 0.807627 0.049568 O\n0.192373 0.637330 0.450432 O\n0.637330 0.192373 0.950432 O\n0.807627 0.362670 0.549568 O\n0.681477 0.631146 0.954195 O\n0.368854 0.318523 0.545805 O\n0.318523 0.368854 0.045805 O\n0.631146 0.681477 0.454195 O\n0.681501 0.491945 0.281587 O\n0.508055 0.318499 0.218413 O\n0.318499 0.508055 0.718413 O\n0.491945 0.681501 0.781587 O\n0.118219 0.303028 0.526828 F\n0.696972 0.881781 0.973172 F\n0.881781 0.696972 0.473172 F\n0.303028 0.118219 0.026828 F\n0.015677 0.262971 0.819698 F\n0.737029 0.984323 0.680302 F\n0.984323 0.737029 0.180302 F\n0.262971 0.015677 0.319698 F\n0.009378 0.990622 0.750000 F\n0.990622 0.009378 0.250000 F\n0.482931 0.936617 0.687864 F\n0.063383 0.517069 0.812136 F\n0.517069 0.063383 0.312136 F\n0.936617 0.482931 0.187864 F\n0.683704 0.408462 0.995038 F\n0.591538 0.316296 0.504962 F\n0.316296 0.591538 0.004962 F\n0.408462 0.683704 0.495038 F\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Yb",
"B",
"O",
"F"
],
"chemical_system": "B-F-O-Yb",
"density": 7.102355087817738,
"density_atomic": 0.08155374589594018,
"volume": 539.5215083822454,
"volume_molar": 7.384260151194095,
"formula_full": "Yb10 B4 O12 F18",
"formula_reduced": "Yb5B2(O2F3)3",
"formula_anonymous": "A2B5C6D9",
"energy": -281.46146343,
"energy_per_atom": -6.396851441590909,
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"formation_energy": null,
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"total_magnetization": 10.0004664,
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"updated_at": "2021-11-28T01:34:34.752000Z",
"spacegroup": 15
}
]
}