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{
"id": "mp-1022463",
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"structure_string": "Mg12 Zr2 Ga2\n1.0\n4.886473 0.000000 0.000000\n0.000000 6.401459 0.000000\n0.000000 0.000000 11.009778\nMg Zr Ga\n12 2 2\ndirect\n0.000000 0.252705 0.081347 Mg\n0.000000 0.747295 0.081347 Mg\n0.000000 0.500000 0.833906 Mg\n0.500000 0.249755 0.916378 Mg\n0.500000 0.750245 0.916378 Mg\n0.500000 0.500000 0.667542 Mg\n0.000000 0.752705 0.581347 Mg\n0.000000 0.247295 0.581347 Mg\n0.000000 0.000000 0.333906 Mg\n0.500000 0.749755 0.416378 Mg\n0.500000 0.250245 0.416378 Mg\n0.500000 0.000000 0.167542 Mg\n0.000000 0.500000 0.324028 Zr\n0.000000 0.000000 0.824028 Zr\n0.500000 0.500000 0.179076 Ga\n0.500000 0.000000 0.679076 Ga\n",
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{
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{
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"structure_string": "Sb2 S2 I4\n1.0\n6.399908 0.000000 0.000000\n0.000000 6.254056 0.000000\n0.000000 0.000000 9.171602\nSb S I\n2 2 4\ndirect\n0.750000 0.389783 0.605122 Sb\n0.750000 0.889783 0.894878 Sb\n0.750000 0.776391 0.628708 S\n0.750000 0.276391 0.871292 S\n0.250000 0.857726 0.767000 I\n0.250000 0.357726 0.733000 I\n0.750000 0.510879 0.252221 I\n0.750000 0.010879 0.247779 I\n",
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{
"id": "mp-1222848",
"created_at": "2022-09-04T14:46:14.623564Z",
"structure_string": "Li2 Mn2 Co1 O8\n1.0\n-4.157669 0.076778 -4.136384\n4.164516 -4.164516 0.070586\n-4.080891 -4.080891 0.000000\nLi Mn Co O\n2 2 1 8\ndirect\n0.247299 0.120626 0.126350 Li\n0.752701 0.879374 0.873650 Li\n0.000000 0.500000 0.000000 Mn\n0.000000 0.500000 0.500000 Mn\n0.500000 0.000000 0.500000 Co\n0.010066 0.711891 0.244967 O\n0.975613 0.262452 0.262194 O\n0.539422 0.237636 0.709234 O\n0.539422 0.237636 0.251344 O\n0.989934 0.288109 0.755033 O\n0.024387 0.737548 0.737806 O\n0.460578 0.762364 0.290766 O\n0.460578 0.762364 0.748656 O\n",
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"formula_full": "Li2 Mn2 Co1 O8",
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},
{
"id": "mp-659211",
"created_at": "2022-09-04T14:46:14.642837Z",
"structure_string": "Ga2 Cl6\n1.0\n7.174302 0.000000 0.000000\n-3.220971 6.346366 0.000000\n-0.246191 -3.726533 6.262968\nGa Cl\n2 6\ndirect\n0.151911 0.848767 0.220188 Ga\n0.848089 0.151233 0.779812 Ga\n0.828396 0.172301 0.482602 Cl\n0.214721 0.230161 0.980817 Cl\n0.319025 0.684924 0.196557 Cl\n0.171604 0.827699 0.517398 Cl\n0.785279 0.769839 0.019183 Cl\n0.680975 0.315076 0.803443 Cl\n",
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"volume": 285.1576070086687,
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"formula_full": "Ga2 Cl6",
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"updated_at": "2021-11-28T01:37:28.944000Z",
"spacegroup": 2
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{
"id": "mp-1222071",
"created_at": "2022-09-04T14:46:14.840371Z",
"structure_string": "Mg4 Co4 Ni4\n1.0\n2.396971 -4.246338 0.000000\n2.396971 4.246338 0.000000\n0.000000 0.000000 7.752236\nMg Co Ni\n4 4 4\ndirect\n0.333424 0.666576 0.187574 Mg\n0.666695 0.333305 0.314833 Mg\n0.666695 0.333305 0.685167 Mg\n0.333424 0.666576 0.812426 Mg\n0.005213 0.994787 0.245085 Co\n0.005213 0.994787 0.754915 Co\n0.821788 0.659178 0.000000 Co\n0.340822 0.178212 0.000000 Co\n0.826990 0.173010 0.000000 Ni\n0.169200 0.339192 0.500000 Ni\n0.660808 0.830800 0.500000 Ni\n0.168869 0.831131 0.500000 Ni\n",
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"formula_full": "Mg4 Co4 Ni4",
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{
"id": "mp-1027486",
"created_at": "2022-09-04T14:46:14.854912Z",
"structure_string": "Te4 Mo2 W2 S4\n1.0\n1.679896 -2.909666 0.000000\n1.679896 2.909666 0.000000\n0.000000 0.000000 40.137701\nTe Mo W S\n4 2 2 4\ndirect\n0.333333 0.666667 0.706679 Te\n0.666667 0.333333 0.421017 Te\n0.666667 0.333333 0.515164 Te\n0.333333 0.666667 0.611973 Te\n0.333333 0.666667 0.093907 Mo\n0.333333 0.666667 0.468068 Mo\n0.666667 0.333333 0.281568 W\n0.666667 0.333333 0.659333 W\n0.333333 0.666667 0.319442 S\n0.666667 0.333333 0.056196 S\n0.666667 0.333333 0.131631 S\n0.333333 0.666667 0.243769 S\n",
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{
"id": "mp-1222074",
"created_at": "2022-09-04T14:46:14.642570Z",
"structure_string": "Mn2 In2 Se5\n1.0\n16.434078 -2.032914 0.000000\n16.434078 2.032914 0.000000\n16.182605 0.000000 3.512118\nMn In Se\n2 2 5\ndirect\n0.301107 0.301107 0.301107 Mn\n0.698893 0.698893 0.698893 Mn\n0.444030 0.444030 0.444030 In\n0.555970 0.555970 0.555970 In\n0.863799 0.863799 0.863799 Se\n0.136201 0.136201 0.136201 Se\n0.608185 0.608185 0.608185 Se\n0.391815 0.391815 0.391815 Se\n0.000000 0.000000 0.000000 Se\n",
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{
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{
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"structure_string": "K2 Pr1 Ag1 Cl6\n1.0\n0.000000 5.472056 5.472056\n5.472056 0.000000 5.472056\n5.472056 5.472056 0.000000\nK Pr Ag Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Pr\n0.000000 0.000000 0.000000 Ag\n0.750352 0.249648 0.249648 Cl\n0.249648 0.249648 0.750352 Cl\n0.249648 0.750352 0.750352 Cl\n0.249648 0.750352 0.249648 Cl\n0.750352 0.249648 0.750352 Cl\n0.750352 0.750352 0.249648 Cl\n",
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{
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"id": "mp-849568",
"created_at": "2022-09-04T14:46:14.668406Z",
"structure_string": "Li10 Mn12 B12 O36\n1.0\n8.216779 0.000000 0.000000\n-4.106403 7.844515 0.000000\n-4.035642 -2.752464 11.672586\nLi Mn B O\n10 12 12 36\ndirect\n0.298806 0.593862 0.308985 Li\n0.533506 0.837291 0.553898 Li\n0.922062 0.899718 0.196964 Li\n0.777795 0.077334 0.802840 Li\n0.676104 0.391545 0.374547 Li\n0.428121 0.135244 0.123071 Li\n0.167510 0.884658 0.867647 Li\n0.912379 0.639400 0.618226 Li\n0.665030 0.646841 0.950263 Li\n0.419055 0.408467 0.702766 Li\n0.786862 0.802800 0.402695 Mn\n0.503473 0.521726 0.159626 Mn\n0.102570 0.720297 0.090317 Mn\n0.344853 0.977198 0.341417 Mn\n0.017796 0.032879 0.657209 Mn\n0.247573 0.271891 0.915242 Mn\n0.903993 0.248400 0.250525 Mn\n0.132265 0.477328 0.501067 Mn\n0.644023 0.001145 0.001361 Mn\n0.375666 0.740080 0.750975 Mn\n0.855890 0.468383 0.843557 Mn\n0.578215 0.228765 0.587200 Mn\n0.510778 0.519271 0.501113 B\n0.554866 0.881347 0.209497 B\n0.289571 0.624426 0.954493 B\n0.195893 0.860475 0.541711 B\n0.034593 0.373461 0.711891 B\n0.962549 0.625930 0.297122 B\n0.699340 0.374216 0.036024 B\n0.784464 0.122923 0.454173 B\n0.263680 0.250393 0.251100 B\n0.998192 0.984194 0.997313 B\n0.750571 0.748067 0.750233 B\n0.456488 0.133639 0.795085 B\n0.713781 0.960903 0.176528 O\n0.266348 0.491977 0.010530 O\n0.538441 0.748032 0.271454 O\n0.752305 0.969448 0.497083 O\n0.175300 0.351887 0.237435 O\n0.393220 0.596536 0.471677 O\n0.633103 0.825638 0.717264 O\n0.408639 0.925324 0.184641 O\n0.453818 0.715842 0.926562 O\n0.122491 0.701477 0.263469 O\n0.194544 0.452904 0.679513 O\n0.365211 0.952512 0.518862 O\n0.941634 0.204599 0.422092 O\n0.853768 0.459454 0.996594 O\n0.164211 0.717761 0.589907 O\n0.995819 0.225697 0.756247 O\n0.682910 0.237506 0.088650 O\n0.922045 0.480847 0.342267 O\n0.422087 0.986252 0.838048 O\n0.934421 0.842045 0.048177 O\n0.881383 0.057243 0.956896 O\n0.138151 0.669869 0.923635 O\n0.839195 0.700135 0.281708 O\n0.907504 0.443370 0.700747 O\n0.055007 0.914252 0.519954 O\n0.568475 0.435367 0.022422 O\n0.652780 0.183310 0.446181 O\n0.442462 0.310027 0.233276 O\n0.678484 0.578231 0.472638 O\n0.925793 0.815160 0.730100 O\n0.630027 0.220542 0.770753 O\n0.181792 0.091821 0.280755 O\n0.464794 0.390025 0.561723 O\n0.694697 0.606087 0.801935 O\n0.326223 0.195933 0.772189 O\n0.180526 0.050635 0.983857 O\n",
"nsites": 70,
"nelements": 4,
"elements": [
"Li",
"Mn",
"B",
"O"
],
"chemical_system": "B-Li-Mn-O",
"density": 3.165757217312483,
"density_atomic": 0.09303861861346577,
"volume": 752.3757450744081,
"volume_molar": 6.4727323446399465,
"formula_full": "Li10 Mn12 B12 O36",
"formula_reduced": "Li5Mn6(BO3)6",
"formula_anonymous": "A5B6C6D18",
"energy": -560.91898541,
"energy_per_atom": -8.013128363,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -516.17098541,
"band_gap": 0.3331999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 58.0000002,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:24.273000Z",
"spacegroup": 1
}
]
}