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{
"id": "mp-753684",
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"structure_string": "Li2 Fe2 Si4 O12\n1.0\n5.114684 0.000000 0.000000\n0.104176 7.857610 0.000000\n0.072163 3.716096 8.074541\nLi Fe Si O\n2 2 4 12\ndirect\n0.637217 0.870093 0.300992 Li\n0.136096 0.090723 0.714027 Li\n0.127223 0.063866 0.377701 Fe\n0.646962 0.091168 0.897447 Fe\n0.184405 0.497185 0.096049 Si\n0.146656 0.894796 0.105640 Si\n0.627679 0.927587 0.620256 Si\n0.687380 0.510902 0.886084 Si\n0.475412 0.456032 0.038541 O\n0.085674 0.317824 0.257530 O\n0.208408 0.676728 0.143790 O\n0.829964 0.937900 0.096882 O\n0.337130 0.025306 0.565677 O\n0.274160 0.930833 0.259154 O\n0.777174 0.027542 0.724869 O\n0.794350 0.952525 0.453732 O\n0.707187 0.343403 0.824481 O\n0.283578 0.033782 0.928422 O\n0.588419 0.703703 0.732853 O\n0.976428 0.549101 0.943375 O\n",
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{
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"structure_string": "Li4 Mn2 O4 F2\n1.0\n1.495004 -2.589423 0.000000\n1.495004 2.589423 0.000000\n0.000000 0.000000 14.415835\nLi Mn O F\n4 2 4 2\ndirect\n0.333333 0.666667 0.839154 Li\n0.000000 0.000000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.666667 0.333333 0.160846 Li\n0.333333 0.666667 0.331180 Mn\n0.666667 0.333333 0.668820 Mn\n0.333333 0.666667 0.590654 O\n0.000000 0.000000 0.745744 O\n0.000000 0.000000 0.254256 O\n0.666667 0.333333 0.409346 O\n0.333333 0.666667 0.080774 F\n0.666667 0.333333 0.919226 F\n",
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"formula_full": "Li4 Mn2 O4 F2",
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"spacegroup": 164
},
{
"id": "mp-753686",
"created_at": "2022-09-04T14:45:25.332562Z",
"structure_string": "Li4 V2 Cr2 P4 O16 F4\n1.0\n-0.739471 5.320772 0.032658\n-7.339806 -2.835182 6.531066\n2.371408 2.449218 6.508343\nLi V Cr P O F\n4 2 2 4 16 4\ndirect\n0.981039 0.364238 0.446551 Li\n0.481040 0.864238 0.946551 Li\n0.018960 0.635760 0.553450 Li\n0.518959 0.135759 0.053452 Li\n0.499999 0.500002 0.500002 V\n0.999996 0.000000 0.000003 V\n0.500019 0.499991 0.999965 Cr\n0.999999 0.000032 0.500007 Cr\n0.520408 0.160433 0.599894 P\n0.020404 0.660434 0.099892 P\n0.479590 0.839565 0.400111 P\n0.979591 0.339565 0.900110 P\n0.563080 0.315510 0.597920 O\n0.063083 0.815508 0.097921 O\n0.436919 0.684489 0.402083 O\n0.936920 0.184488 0.902079 O\n0.338874 0.125297 0.482654 O\n0.838871 0.625293 0.982657 O\n0.661133 0.874710 0.517343 O\n0.161123 0.374704 0.017347 O\n0.814230 0.153776 0.502586 O\n0.314215 0.653775 0.002590 O\n0.185770 0.846223 0.497414 O\n0.685778 0.346221 0.997417 O\n0.600940 0.935712 0.175828 O\n0.100949 0.435715 0.675827 O\n0.399053 0.064284 0.824175 O\n0.899057 0.564283 0.324174 O\n0.134866 0.063875 0.203796 F\n0.634864 0.563872 0.703797 F\n0.865132 0.936126 0.796207 F\n0.365139 0.436124 0.296200 F\n",
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"formula_full": "Li4 V2 Cr2 P4 O16 F4",
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"spacegroup": 2
},
{
"id": "mp-753687",
"created_at": "2022-09-04T14:43:13.199891Z",
"structure_string": "Li3 Cr2 Co1 O6\n1.0\n1.481642 6.437112 0.000000\n-1.481642 6.437112 0.000000\n0.000000 1.361791 5.771332\nLi Cr Co O\n3 2 1 6\ndirect\n0.163271 0.163271 0.170154 Li\n0.500000 0.500000 0.500000 Li\n0.836729 0.836729 0.829846 Li\n0.166243 0.166243 0.668349 Cr\n0.833757 0.833757 0.331651 Cr\n0.500000 0.500000 0.000000 Co\n0.661131 0.661131 0.904150 O\n0.994992 0.994992 0.236770 O\n0.328339 0.328339 0.568699 O\n0.005008 0.005008 0.763230 O\n0.338869 0.338869 0.095850 O\n0.671661 0.671661 0.431301 O\n",
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"volume": 110.08810593381857,
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"formula_full": "Li3 Cr2 Co1 O6",
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"formula_anonymous": "AB2C3D6",
"energy": -87.80464606,
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{
"id": "mp-753688",
"created_at": "2022-09-04T14:44:08.674064Z",
"structure_string": "Mn4 Cd16 O20\n1.0\n-0.000369 4.721020 4.721065\n-4.744343 7.110371 -7.110104\n-7.109930 -0.002264 2.363366\nMn Cd O\n4 16 20\ndirect\n0.602589 0.600666 0.598376 Mn\n0.497308 0.001420 0.000147 Mn\n0.102617 0.600687 0.598360 Mn\n0.997319 0.001373 0.000145 Mn\n0.300261 0.800668 0.799560 Cd\n0.800258 0.800667 0.799558 Cd\n0.050542 0.301076 0.799108 Cd\n0.550545 0.301078 0.799105 Cd\n0.148311 0.897218 0.402815 Cd\n0.648318 0.897215 0.402819 Cd\n0.451273 0.704911 0.195951 Cd\n0.951272 0.704909 0.195953 Cd\n0.348220 0.099241 0.600264 Cd\n0.848225 0.099239 0.600263 Cd\n0.251632 0.502360 0.998694 Cd\n0.751636 0.502357 0.998692 Cd\n0.400338 0.403671 0.398694 Cd\n0.900336 0.403671 0.398694 Cd\n0.198752 0.198233 0.199943 Cd\n0.698759 0.198236 0.199942 Cd\n0.028789 0.649678 0.890953 O\n0.528785 0.649672 0.890956 O\n0.071857 0.951604 0.707597 O\n0.571860 0.951605 0.707589 O\n0.376715 0.740222 0.505812 O\n0.876720 0.740228 0.505808 O\n0.224794 0.861712 0.092926 O\n0.724804 0.861715 0.092923 O\n0.271275 0.141118 0.906180 O\n0.771278 0.141116 0.906179 O\n0.327444 0.460661 0.692236 O\n0.827437 0.460660 0.692236 O\n0.122884 0.251196 0.501119 O\n0.622885 0.251198 0.501118 O\n0.475974 0.350506 0.097600 O\n0.975979 0.350507 0.097596 O\n0.174957 0.555855 0.305437 O\n0.674958 0.555854 0.305432 O\n0.424059 0.046190 0.293089 O\n0.924064 0.046188 0.293082 O\n",
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"formula_full": "Mn4 Cd16 O20",
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},
{
"id": "mp-753689",
"created_at": "2022-09-04T14:46:29.021884Z",
"structure_string": "Ba2 Nb8 O11\n1.0\n-3.002050 3.002050 8.255776\n3.002050 -3.002050 8.255776\n3.002050 3.002050 -8.255776\nBa Nb O\n2 8 11\ndirect\n0.500000 0.000000 0.500000 Ba\n0.000000 0.500000 0.500000 Ba\n0.000000 0.500000 0.000000 Nb\n0.000000 0.000000 0.500000 Nb\n0.500000 0.500000 0.500000 Nb\n0.126865 0.126865 0.000000 Nb\n0.626652 0.626652 0.000000 Nb\n0.500000 0.000000 0.000000 Nb\n0.873135 0.873135 0.000000 Nb\n0.373348 0.373348 0.000000 Nb\n0.500000 0.500000 0.000000 O\n0.871658 0.370027 0.000000 O\n0.871658 0.871658 0.501631 O\n0.250000 0.750000 0.500000 O\n0.370027 0.370027 0.498369 O\n0.629973 0.128342 0.000000 O\n0.370027 0.871658 0.000000 O\n0.750000 0.250000 0.500000 O\n0.128342 0.128342 0.498369 O\n0.629973 0.629973 0.501631 O\n0.128342 0.629973 0.000000 O\n",
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{
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"structure_string": "Li8 H6 Br2 O6\n1.0\n7.730563 0.000000 0.000000\n0.000000 5.540693 0.000000\n0.000000 0.464701 6.608364\nLi H Br O\n8 6 2 6\ndirect\n0.750000 0.922436 0.919097 Li\n0.478375 0.649217 0.132242 Li\n0.021625 0.649217 0.132242 Li\n0.750000 0.598098 0.693249 Li\n0.250000 0.401902 0.306751 Li\n0.978375 0.350783 0.867758 Li\n0.521625 0.350783 0.867758 Li\n0.250000 0.077564 0.080903 Li\n0.471548 0.798863 0.776470 H\n0.028452 0.798863 0.776470 H\n0.250000 0.824638 0.358978 H\n0.750000 0.175362 0.641022 H\n0.971548 0.201137 0.223530 H\n0.528452 0.201137 0.223530 H\n0.750000 0.827647 0.331639 Br\n0.250000 0.172353 0.668361 Br\n0.941974 0.706747 0.854626 O\n0.558026 0.706747 0.854626 O\n0.250000 0.753361 0.227221 O\n0.750000 0.246639 0.772779 O\n0.441974 0.293253 0.145374 O\n0.058026 0.293253 0.145374 O\n",
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{
"id": "mp-753691",
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"structure_string": "Y2 Bi2 O7\n1.0\n4.839841 3.638728 0.000000\n-4.839841 3.638728 0.000000\n0.000000 0.986645 5.797842\nY Bi O\n2 2 7\ndirect\n0.307548 0.692452 0.000000 Y\n0.692452 0.307548 0.000000 Y\n0.741126 0.741126 0.393568 Bi\n0.258874 0.258874 0.606432 Bi\n0.945505 0.586309 0.182427 O\n0.586309 0.945505 0.182427 O\n0.542599 0.542599 0.744929 O\n0.000000 0.000000 0.500000 O\n0.457401 0.457401 0.255071 O\n0.054495 0.413691 0.817573 O\n0.413691 0.054495 0.817573 O\n",
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{
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"structure_string": "Ho4 Ge4 O14\n1.0\n0.000000 4.999953 4.999953\n4.999953 0.000000 4.999953\n4.999953 4.999953 0.000000\nHo Ge O\n4 4 14\ndirect\n0.125000 0.625000 0.625000 Ho\n0.625000 0.625000 0.625000 Ho\n0.625000 0.125000 0.625000 Ho\n0.625000 0.625000 0.125000 Ho\n0.125000 0.625000 0.125000 Ge\n0.125000 0.125000 0.625000 Ge\n0.625000 0.125000 0.125000 Ge\n0.125000 0.125000 0.125000 Ge\n0.750000 0.750000 0.750000 O\n0.203787 0.796213 0.796213 O\n0.203787 0.796213 0.203787 O\n0.796213 0.796213 0.203787 O\n0.796213 0.203787 0.796213 O\n0.203787 0.203787 0.796213 O\n0.453787 0.046213 0.046213 O\n0.796213 0.203787 0.203787 O\n0.046213 0.046213 0.453787 O\n0.453787 0.046213 0.453787 O\n0.046213 0.453787 0.046213 O\n0.453787 0.453787 0.046213 O\n0.046213 0.453787 0.453787 O\n0.500000 0.500000 0.500000 O\n",
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{
"id": "mp-753693",
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"structure_string": "Ho2 Ge2 O7\n1.0\n4.587594 3.497500 0.000000\n-4.587594 3.497500 0.000000\n0.000000 1.067688 4.915511\nHo Ge O\n2 2 7\ndirect\n0.306388 0.693612 0.500000 Ho\n0.693612 0.306388 0.500000 Ho\n0.769068 0.769068 0.909349 Ge\n0.230932 0.230932 0.090651 Ge\n0.919513 0.600707 0.712557 O\n0.600707 0.919513 0.712557 O\n0.597547 0.597547 0.223236 O\n0.402453 0.402453 0.776764 O\n0.000000 0.000000 0.000000 O\n0.080487 0.399293 0.287443 O\n0.399293 0.080487 0.287443 O\n",
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},
{
"id": "mp-753694",
"created_at": "2022-09-04T14:41:55.053387Z",
"structure_string": "Li1 V1 F6\n1.0\n2.720886 4.904706 0.000000\n-2.720886 4.904706 0.000000\n0.000000 1.555285 4.585412\nLi V F\n1 1 6\ndirect\n0.630304 0.630304 0.375682 Li\n0.003203 0.003203 0.989963 V\n0.171663 0.695960 0.820778 F\n0.167041 0.167041 0.695103 F\n0.307369 0.840669 0.184091 F\n0.695960 0.171663 0.820778 F\n0.832663 0.832663 0.298353 F\n0.840669 0.307369 0.184091 F\n",
"nsites": 8,
"nelements": 3,
"elements": [
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"V",
"F"
],
"chemical_system": "F-Li-V",
"density": 2.331980239986395,
"density_atomic": 0.06536696217161728,
"volume": 122.38598420707469,
"volume_molar": 9.21282029932676,
"formula_full": "Li1 V1 F6",
"formula_reduced": "LiVF6",
"formula_anonymous": "ABC6",
"energy": -45.84078545,
"energy_per_atom": -5.73009818125,
"energy_above_hull": null,
"is_stable": null,
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"updated_at": "2021-11-28T01:35:36.400000Z",
"spacegroup": 8
},
{
"id": "mp-753695",
"created_at": "2022-09-04T14:48:13.502447Z",
"structure_string": "Li2 Fe3 Ni1 O8\n1.0\n2.841985 4.874266 0.000000\n-2.841985 4.874266 0.000000\n0.000000 3.203494 4.870521\nLi Fe Ni O\n2 3 1 8\ndirect\n0.000000 0.000000 0.500000 Li\n0.500000 0.500000 0.500000 Li\n0.500000 0.000000 0.000000 Fe\n0.500000 0.500000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.000000 0.000000 0.000000 Ni\n0.762245 0.273439 0.209673 O\n0.263778 0.263778 0.205585 O\n0.273439 0.762245 0.209673 O\n0.762369 0.762369 0.201368 O\n0.237631 0.237631 0.798632 O\n0.726561 0.237755 0.790327 O\n0.736222 0.736222 0.794415 O\n0.237755 0.726561 0.790327 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
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"Ni",
"O"
],
"chemical_system": "Fe-Li-Ni-O",
"density": 4.529863324933709,
"density_atomic": 0.10375083781946123,
"volume": 134.93866935669146,
"volume_molar": 5.80442614880782,
"formula_full": "Li2 Fe3 Ni1 O8",
"formula_reduced": "Li2Fe3NiO8",
"formula_anonymous": "AB2C3D8",
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"updated_at": "2021-11-28T01:38:24.624000Z",
"spacegroup": 12
}
]
}