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{
"id": "mp-756099",
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{
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{
"id": "mp-756100",
"created_at": "2022-09-04T14:42:09.326733Z",
"structure_string": "Li2 Fe2 F8\n1.0\n2.836365 5.346399 0.000000\n-2.836365 5.346399 0.000000\n0.000000 0.304503 5.315037\nLi Fe F\n2 2 8\ndirect\n0.500000 0.000000 0.000000 Li\n0.000000 0.500000 0.500000 Li\n0.834723 0.165277 0.750000 Fe\n0.165277 0.834723 0.250000 Fe\n0.992899 0.195403 0.414284 F\n0.502718 0.769099 0.290575 F\n0.195403 0.992899 0.914284 F\n0.769099 0.502718 0.790575 F\n0.230901 0.497282 0.209425 F\n0.804597 0.007101 0.085716 F\n0.497282 0.230901 0.709425 F\n0.007101 0.804597 0.585716 F\n",
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{
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"created_at": "2022-09-04T14:48:09.583036Z",
"structure_string": "Fe6 O7 F5\n1.0\n4.727400 0.000000 0.000000\n0.078106 5.608417 0.000000\n0.081641 0.570168 7.720987\nFe O F\n6 7 5\ndirect\n0.478836 0.848272 0.666837 Fe\n0.494723 0.499422 0.998209 Fe\n0.543083 0.162248 0.340795 Fe\n0.028354 0.324382 0.663205 Fe\n0.941797 0.656617 0.324218 Fe\n0.005712 0.003739 0.004381 Fe\n0.817836 0.365602 0.444440 O\n0.796941 0.709487 0.093687 O\n0.697714 0.212163 0.102775 O\n0.689329 0.860697 0.443347 O\n0.313925 0.136836 0.561333 O\n0.301583 0.792079 0.895227 O\n0.195612 0.294340 0.895289 O\n0.802238 0.036198 0.767042 F\n0.702031 0.537014 0.760817 F\n0.299362 0.467610 0.238479 F\n0.195791 0.958328 0.238823 F\n0.195133 0.634969 0.561096 F\n",
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{
"id": "mp-756102",
"created_at": "2022-09-04T14:45:02.804977Z",
"structure_string": "Mg4 Co4 O12\n1.0\n4.927362 0.000000 0.000000\n0.000000 5.145678 0.000000\n0.000000 0.000000 7.191459\nMg Co O\n4 4 12\ndirect\n0.484564 0.567651 0.750000 Mg\n0.984564 0.932349 0.250000 Mg\n0.015436 0.067651 0.750000 Mg\n0.515436 0.432349 0.250000 Mg\n0.000000 0.500000 0.500000 Co\n0.500000 0.000000 0.500000 Co\n0.500000 0.000000 0.000000 Co\n0.000000 0.500000 0.000000 Co\n0.376403 0.053988 0.250000 O\n0.876403 0.446012 0.750000 O\n0.123597 0.553988 0.250000 O\n0.623597 0.946012 0.750000 O\n0.186814 0.812381 0.935635 O\n0.686814 0.687619 0.064365 O\n0.313186 0.312381 0.564365 O\n0.813186 0.187619 0.435635 O\n0.186814 0.812381 0.564365 O\n0.686814 0.687619 0.435635 O\n0.813186 0.187619 0.064365 O\n0.313186 0.312381 0.935635 O\n",
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{
"id": "mp-756103",
"created_at": "2022-09-04T14:46:12.836975Z",
"structure_string": "Y4 Hg2 O8\n1.0\n1.825008 6.863648 0.000000\n-1.825008 6.863648 0.000000\n0.000000 5.445883 8.578032\nY Hg O\n4 2 8\ndirect\n0.619283 0.619283 0.538217 Y\n0.159322 0.159322 0.200527 Y\n0.840678 0.840678 0.799473 Y\n0.380717 0.380717 0.461783 Y\n0.886638 0.886638 0.160818 Hg\n0.113362 0.113362 0.839182 Hg\n0.232593 0.232593 0.387723 O\n0.796692 0.796692 0.054648 O\n0.035023 0.035023 0.717633 O\n0.582211 0.582211 0.347253 O\n0.417789 0.417789 0.652747 O\n0.964977 0.964977 0.282367 O\n0.203308 0.203308 0.945352 O\n0.767407 0.767407 0.612277 O\n",
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{
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"structure_string": "Ge11 N11 O5\n1.0\n2.958314 5.122034 0.000000\n-2.958314 5.122034 0.000000\n0.000000 3.368015 9.614560\nGe N O\n11 11 5\ndirect\n0.063203 0.063203 0.311347 Ge\n0.312940 0.312940 0.059993 Ge\n0.001362 0.001362 0.994324 Ge\n0.562842 0.058458 0.814855 Ge\n0.072856 0.564839 0.305878 Ge\n0.564839 0.072856 0.305878 Ge\n0.627071 0.627071 0.126137 Ge\n0.563560 0.563560 0.812929 Ge\n0.815379 0.815379 0.568678 Ge\n0.489911 0.489911 0.505213 Ge\n0.058458 0.562842 0.814855 Ge\n0.698044 0.155880 0.436703 N\n0.956128 0.427468 0.192748 N\n0.428901 0.428901 0.189441 N\n0.933621 0.933621 0.197888 N\n0.199391 0.199391 0.930696 N\n0.430111 0.430111 0.703332 N\n0.669170 0.200355 0.930376 N\n0.155880 0.698044 0.436703 N\n0.200355 0.669170 0.930376 N\n0.427468 0.956128 0.192748 N\n0.690749 0.690749 0.928654 N\n0.198783 0.198783 0.408162 O\n0.698647 0.698647 0.437574 O\n0.478641 0.912130 0.695625 O\n0.912130 0.478641 0.695625 O\n0.914560 0.914560 0.698263 O\n",
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{
"id": "mp-756105",
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"structure_string": "Li2 Ti1 V3 O8\n1.0\n2.023651 6.115282 0.000000\n-2.023651 6.115282 0.000000\n0.000000 1.998481 6.272122\nLi Ti V O\n2 1 3 8\ndirect\n0.940946 0.940946 0.356419 Li\n0.056899 0.056899 0.651564 Li\n0.295772 0.295772 0.282006 Ti\n0.610284 0.610284 0.304345 V\n0.388640 0.388640 0.699801 V\n0.708322 0.708322 0.717135 V\n0.874411 0.874411 0.676440 O\n0.773838 0.773838 0.345104 O\n0.650140 0.650140 0.988871 O\n0.562174 0.562174 0.628311 O\n0.434933 0.434933 0.360469 O\n0.352848 0.352848 0.006660 O\n0.228269 0.228269 0.662551 O\n0.122526 0.122526 0.320325 O\n",
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{
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"created_at": "2022-09-04T14:40:33.066073Z",
"structure_string": "Tb2 Ce2 O8\n1.0\n5.604292 0.000000 0.000000\n0.000000 3.812788 0.000000\n0.000000 0.605643 7.612816\nTb Ce O\n2 2 8\ndirect\n0.250000 0.226267 0.873434 Tb\n0.750000 0.773733 0.126566 Tb\n0.750000 0.732786 0.624944 Ce\n0.250000 0.267214 0.375056 Ce\n0.994277 0.722155 0.881537 O\n0.505723 0.722155 0.881537 O\n0.497678 0.235791 0.625451 O\n0.002322 0.235791 0.625451 O\n0.502322 0.764209 0.374549 O\n0.997678 0.764209 0.374549 O\n0.005723 0.277845 0.118463 O\n0.494277 0.277845 0.118463 O\n",
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{
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"created_at": "2022-09-04T14:42:28.969564Z",
"structure_string": "Li4 Fe6 Sb2 O16\n1.0\n-0.003399 -3.487804 4.943548\n6.208382 7.070819 5.006744\n-3.019130 5.229219 0.000323\nLi Fe Sb O\n4 6 2 16\ndirect\n0.933940 0.198257 0.867843 Li\n0.433955 0.698247 0.867865 Li\n0.566052 0.301759 0.132136 Li\n0.066034 0.801761 0.132117 Li\n0.500291 0.999859 0.000255 Fe\n0.499765 0.000003 0.499741 Fe\n0.499695 0.499854 0.499926 Fe\n0.000007 0.500154 0.000028 Fe\n0.000189 0.499887 0.500222 Fe\n0.000089 0.000181 0.499969 Fe\n0.750021 0.749958 0.500025 Sb\n0.250020 0.249961 0.500023 Sb\n0.865422 0.400240 0.732617 O\n0.365409 0.900232 0.732589 O\n0.634578 0.099800 0.267373 O\n0.134570 0.599808 0.267387 O\n0.094161 0.624406 0.734878 O\n0.594092 0.124420 0.734828 O\n0.640606 0.624742 0.734725 O\n0.140632 0.124761 0.734722 O\n0.640634 0.624747 0.281181 O\n0.140600 0.124774 0.281103 O\n0.859349 0.875258 0.718791 O\n0.359390 0.375232 0.718869 O\n0.859398 0.875265 0.265267 O\n0.359364 0.375249 0.265259 O\n0.405838 0.875598 0.265111 O\n0.905900 0.375589 0.265147 O\n",
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{
"id": "mp-756108",
"created_at": "2022-09-04T14:39:41.442329Z",
"structure_string": "Li2 Mn2 F8\n1.0\n-3.177990 3.209895 3.325873\n3.177990 -3.209895 3.325873\n3.177990 3.209895 -3.325873\nLi Mn F\n2 2 8\ndirect\n0.012501 0.750000 0.262501 Li\n0.987499 0.250000 0.737499 Li\n0.500000 0.500000 0.500000 Mn\n0.500000 0.000000 0.000000 Mn\n0.697951 0.944964 0.752986 F\n0.308022 0.555036 0.752986 F\n0.212336 0.993883 0.706219 F\n0.787664 0.006117 0.293781 F\n0.212336 0.506117 0.218454 F\n0.787664 0.493883 0.781546 F\n0.302049 0.055036 0.247014 F\n0.691978 0.444964 0.247014 F\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Li",
"Mn",
"F"
],
"chemical_system": "F-Li-Mn",
"density": 3.3740245277946372,
"density_atomic": 0.08842442424183222,
"volume": 135.70911094859,
"volume_molar": 6.810494737890551,
"formula_full": "Li2 Mn2 F8",
"formula_reduced": "LiMnF4",
"formula_anonymous": "ABC4",
"energy": -72.44295882,
"energy_per_atom": -6.036913235,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -65.41095882,
"band_gap": 1.2972,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:39.029000Z",
"spacegroup": 74
},
{
"id": "mp-756109",
"created_at": "2022-09-04T14:42:56.724610Z",
"structure_string": "Li4 Fe4 F12\n1.0\n5.048730 0.000000 0.000000\n0.000000 5.328973 0.000000\n0.000000 0.000000 8.092654\nLi Fe F\n4 4 12\ndirect\n0.000000 0.500000 0.000000 Li\n0.000000 0.500000 0.500000 Li\n0.500000 0.000000 0.500000 Li\n0.500000 0.000000 0.000000 Li\n0.040699 0.925585 0.750000 Fe\n0.459301 0.425585 0.750000 Fe\n0.540699 0.574415 0.250000 Fe\n0.959301 0.074415 0.250000 Fe\n0.167242 0.425101 0.250000 F\n0.203663 0.203209 0.589825 F\n0.203663 0.203209 0.910175 F\n0.296337 0.703209 0.910175 F\n0.296337 0.703209 0.589825 F\n0.332758 0.925101 0.250000 F\n0.667242 0.074899 0.750000 F\n0.703663 0.296791 0.089825 F\n0.703663 0.296791 0.410175 F\n0.796337 0.796791 0.089825 F\n0.796337 0.796791 0.410175 F\n0.832758 0.574899 0.750000 F\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Li",
"Fe",
"F"
],
"chemical_system": "F-Fe-Li",
"density": 3.654106030503097,
"density_atomic": 0.09185723265253763,
"volume": 217.7291806259034,
"volume_molar": 6.555978866443277,
"formula_full": "Li4 Fe4 F12",
"formula_reduced": "LiFeF3",
"formula_anonymous": "ABC3",
"energy": -119.62020955,
"energy_per_atom": -5.9810104775,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -105.05220955,
"band_gap": 3.3048,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 15.9999988,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:03.080000Z",
"spacegroup": 62
}
]
}