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{
"id": "mp-765771",
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"structure_string": "Li4 Fe4 Si8 O22\n1.0\n7.076584 0.000000 0.000000\n-2.735994 7.150518 0.000000\n-1.973242 -2.080239 9.184154\nLi Fe Si O\n4 4 8 22\ndirect\n0.089109 0.411780 0.563688 Li\n0.625675 0.382634 0.553673 Li\n0.374325 0.617366 0.446327 Li\n0.910891 0.588220 0.436312 Li\n0.331132 0.226103 0.755023 Fe\n0.887912 0.344161 0.789753 Fe\n0.112088 0.655839 0.210247 Fe\n0.668868 0.773897 0.244977 Fe\n0.752769 0.632019 0.948825 Si\n0.047288 0.776224 0.760264 Si\n0.472467 0.776247 0.766808 Si\n0.220157 0.025836 0.399727 Si\n0.779843 0.974164 0.600273 Si\n0.527533 0.223753 0.233192 Si\n0.952712 0.223776 0.239736 Si\n0.247231 0.367981 0.051175 Si\n0.183873 0.352402 0.875241 O\n0.590470 0.739404 0.920661 O\n0.660730 0.411245 0.850254 O\n0.974500 0.756466 0.911608 O\n0.304938 0.867193 0.806950 O\n0.644312 0.956654 0.723102 O\n0.349964 0.182181 0.551678 O\n0.377078 0.585659 0.640441 O\n0.858382 0.196708 0.590537 O\n0.996019 0.944223 0.686786 O\n0.936216 0.567261 0.650466 O\n0.063784 0.432739 0.349534 O\n0.003981 0.055777 0.313214 O\n0.141618 0.803292 0.409463 O\n0.622922 0.414341 0.359559 O\n0.650036 0.817819 0.448322 O\n0.355688 0.043346 0.276898 O\n0.695062 0.132807 0.193050 O\n0.025500 0.243534 0.088392 O\n0.339270 0.588755 0.149746 O\n0.409530 0.260596 0.079339 O\n0.816127 0.647598 0.124759 O\n",
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{
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"structure_string": "Li4 V4 C8 O24\n1.0\n7.707551 0.000000 0.000000\n-2.079435 7.679992 0.000000\n-1.932663 -2.162945 8.019926\nLi V C O\n4 4 8 24\ndirect\n0.701116 0.666251 0.505413 Li\n0.018746 0.217092 0.841429 Li\n0.981254 0.782908 0.158571 Li\n0.298884 0.333749 0.494587 Li\n0.260766 0.720775 0.444305 V\n0.529944 0.792912 0.955101 V\n0.470056 0.207088 0.044899 V\n0.739234 0.279225 0.555695 V\n0.261924 0.992420 0.758008 C\n0.680480 0.941223 0.704580 C\n0.156256 0.530689 0.729832 C\n0.377326 0.538517 0.230043 C\n0.622674 0.461483 0.769957 C\n0.843744 0.469311 0.270168 C\n0.319520 0.058777 0.295420 C\n0.738076 0.007580 0.241992 C\n0.212012 0.920577 0.324095 O\n0.168059 0.882467 0.618638 O\n0.413839 0.977700 0.854981 O\n0.543403 0.824143 0.584005 O\n0.393400 0.705747 0.239783 O\n0.773674 0.863358 0.176129 O\n0.726438 0.915914 0.851708 O\n0.993116 0.590788 0.269888 O\n0.204078 0.529278 0.593010 O\n0.256789 0.645386 0.868607 O\n0.312708 0.479475 0.345049 O\n0.423581 0.443094 0.119508 O\n0.576419 0.556906 0.880492 O\n0.687292 0.520525 0.654951 O\n0.743211 0.354614 0.131393 O\n0.795922 0.470722 0.406990 O\n0.006884 0.409212 0.730112 O\n0.273562 0.084086 0.148292 O\n0.226326 0.136642 0.823871 O\n0.606600 0.294253 0.760217 O\n0.456597 0.175857 0.415995 O\n0.586161 0.022300 0.145019 O\n0.831941 0.117533 0.381362 O\n0.787988 0.079423 0.675905 O\n",
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{
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"formula_full": "Li2 Fe4 O4 F6",
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{
"id": "mp-974065",
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"structure_string": "Lu1 Sc1 Pd2\n1.0\n0.000000 3.381613 3.381613\n3.381613 0.000000 3.381613\n3.381613 3.381613 0.000000\nLu Sc Pd\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Lu\n0.000000 0.000000 0.000000 Sc\n0.250000 0.250000 0.250000 Pd\n0.750000 0.750000 0.750000 Pd\n",
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{
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"structure_string": "K2 Gd1 Au1 Cl6\n1.0\n0.000000 5.393770 5.393770\n5.393770 0.000000 5.393770\n5.393770 5.393770 0.000000\nK Gd Au Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 Gd\n0.500000 0.500000 0.500000 Au\n0.753504 0.246496 0.246496 Cl\n0.246496 0.246496 0.753504 Cl\n0.246496 0.753504 0.753504 Cl\n0.246496 0.753504 0.246496 Cl\n0.753504 0.246496 0.753504 Cl\n0.753504 0.753504 0.246496 Cl\n",
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{
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"structure_string": "Nb1 S2\n1.0\n-1.532846 1.532846 6.692899\n1.532846 -1.532846 6.692899\n1.532846 1.532846 -6.692899\nNb S\n1 2\ndirect\n0.000000 0.000000 0.000000 Nb\n0.610593 0.610593 0.000000 S\n0.389407 0.389407 0.000000 S\n",
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{
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{
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"structure_string": "Mn12 O2 F22\n1.0\n5.880199 0.000000 0.000000\n0.000000 4.942669 0.000000\n0.000000 0.082507 16.262713\nMn O F\n12 2 22\ndirect\n0.170340 0.996888 0.330492 Mn\n0.835264 0.011922 0.161262 Mn\n0.208060 0.000000 0.000000 Mn\n0.170340 0.003112 0.669508 Mn\n0.830663 0.000000 0.500000 Mn\n0.835264 0.988078 0.838738 Mn\n0.330007 0.500000 0.500000 Mn\n0.339004 0.514144 0.841165 Mn\n0.339004 0.485856 0.158835 Mn\n0.633339 0.500000 0.000000 Mn\n0.667525 0.502281 0.331262 Mn\n0.667525 0.497719 0.668738 Mn\n0.399992 0.281377 0.053693 O\n0.399992 0.718623 0.946307 O\n0.106979 0.236074 0.220443 F\n0.104699 0.229506 0.558521 F\n0.114164 0.217598 0.890726 F\n0.878868 0.248234 0.048654 F\n0.895873 0.231666 0.389615 F\n0.889845 0.220884 0.725961 F\n0.605280 0.265582 0.223246 F\n0.394560 0.267130 0.390028 F\n0.603619 0.269250 0.558790 F\n0.383158 0.285665 0.730101 F\n0.609792 0.270186 0.886750 F\n0.609792 0.729814 0.113250 F\n0.383158 0.714335 0.269899 F\n0.603619 0.730750 0.441210 F\n0.605280 0.734418 0.776754 F\n0.394560 0.732870 0.609972 F\n0.114164 0.782402 0.109274 F\n0.104699 0.770494 0.441479 F\n0.889845 0.779116 0.274039 F\n0.878868 0.751766 0.951346 F\n0.106979 0.763926 0.779557 F\n0.895873 0.768334 0.610385 F\n",
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{
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{
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"created_at": "2022-09-04T14:39:10.899234Z",
"structure_string": "Ca3 Sn12 S27\n1.0\n0.000037 0.000021 -6.356978\n-7.190975 -12.455072 0.000076\n-7.190921 12.455041 0.000000\nCa Sn S\n3 12 27\ndirect\n0.999977 0.671756 0.671756 Ca\n0.000023 0.328244 0.000001 Ca\n0.000000 0.000000 0.328242 Ca\n0.000000 0.000000 0.000002 Sn\n0.123911 0.333326 0.666664 Sn\n0.876089 0.666674 0.333337 Sn\n0.500007 0.181838 0.181836 Sn\n0.499993 0.818162 0.999998 Sn\n0.500000 0.000000 0.818163 Sn\n0.389875 0.850874 0.504854 Sn\n0.389827 0.495155 0.346011 Sn\n0.389894 0.653966 0.149121 Sn\n0.610125 0.149126 0.653979 Sn\n0.610106 0.346034 0.495155 Sn\n0.610173 0.504845 0.850856 Sn\n0.499987 0.517952 0.517941 S\n0.500013 0.482048 0.999989 S\n0.500000 0.000000 0.482041 S\n0.113621 0.827320 0.375861 S\n0.113597 0.624153 0.451469 S\n0.113624 0.548540 0.172687 S\n0.886379 0.172680 0.548541 S\n0.886376 0.451460 0.624147 S\n0.886403 0.375847 0.827317 S\n0.759609 0.881597 0.836446 S\n0.759620 0.163559 0.045156 S\n0.759613 0.954846 0.118404 S\n0.240391 0.118403 0.954850 S\n0.240387 0.045154 0.163559 S\n0.240380 0.836441 0.881597 S\n0.232529 0.901418 0.678236 S\n0.232531 0.321766 0.223181 S\n0.232533 0.776815 0.098590 S\n0.767471 0.098582 0.776818 S\n0.767467 0.223185 0.321775 S\n0.767469 0.678234 0.901416 S\n0.668478 0.737898 0.505440 S\n0.668460 0.494590 0.232468 S\n0.668469 0.767554 0.262115 S\n0.331522 0.262102 0.767542 S\n0.331531 0.232446 0.494562 S\n0.331540 0.505410 0.737878 S\n",
"nsites": 42,
"nelements": 3,
"elements": [
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"Sn",
"S"
],
"chemical_system": "Ca-S-Sn",
"density": 3.5151616418027576,
"density_atomic": 0.03688389152469393,
"volume": 1138.7084785205166,
"volume_molar": 16.327292243466637,
"formula_full": "Ca3 Sn12 S27",
"formula_reduced": "CaSn4S9",
"formula_anonymous": "AB4C9",
"energy": -199.13314381,
"energy_per_atom": -4.741265328809524,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -185.55214381,
"band_gap": 1.033,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0039048,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:35.184000Z",
"spacegroup": 150
},
{
"id": "mp-1246136",
"created_at": "2022-09-04T14:39:10.903598Z",
"structure_string": "Ba6 V4 N8\n1.0\n9.167151 2.185733 1.399093\n-4.841706 6.187117 0.000000\n0.858278 0.671642 5.806193\nBa V N\n6 4 8\ndirect\n0.275495 0.954843 0.112281 Ba\n0.724505 0.679348 0.387719 Ba\n0.724505 0.045157 0.887719 Ba\n0.275495 0.320652 0.612281 Ba\n0.000000 0.675600 0.750000 Ba\n0.000000 0.324400 0.250000 Ba\n0.581325 0.182809 0.459350 V\n0.418675 0.601484 0.040650 V\n0.418675 0.817191 0.540650 V\n0.581325 0.398516 0.959350 V\n0.350051 0.009102 0.574898 N\n0.649949 0.659051 0.925102 N\n0.649949 0.990898 0.425102 N\n0.350051 0.340949 0.074898 N\n0.668819 0.334279 0.665760 N\n0.331181 0.665460 0.834240 N\n0.331181 0.665721 0.334240 N\n0.668819 0.334540 0.165760 N\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Ba",
"V",
"N"
],
"chemical_system": "Ba-N-V",
"density": 4.99666756207718,
"density_atomic": 0.0475206335321401,
"volume": 378.78282889107277,
"volume_molar": 12.672686183627972,
"formula_full": "Ba6 V4 N8",
"formula_reduced": "Ba3(VN2)2",
"formula_anonymous": "A2B3C4",
"energy": -133.21573387,
"energy_per_atom": -7.400874103888889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -130.32773387,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0418569,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41.105000Z",
"spacegroup": 74
}
]
}