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{
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{
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"structure_string": "Mg2 V2 Ga2 S8\n1.0\n6.321263 -0.000661 3.648982\n2.040272 5.958847 3.763592\n-0.022401 0.124331 7.336730\nMg V Ga S\n2 2 2 8\ndirect\n0.874479 0.875781 0.875270 Mg\n0.125514 0.124229 0.124739 Mg\n0.499999 0.500014 0.999985 V\n0.499998 0.999986 0.500020 V\n0.500005 0.500005 0.499984 Ga\n0.000004 0.499991 0.500004 Ga\n0.740083 0.738453 0.738753 S\n0.267585 0.250872 0.713971 S\n0.267632 0.714055 0.250679 S\n0.717253 0.261555 0.261260 S\n0.732364 0.285948 0.749310 S\n0.282737 0.738440 0.738732 S\n0.259927 0.261537 0.261258 S\n0.732422 0.749128 0.286035 S\n",
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{
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"structure_string": "Zn4 Sn4 O8\n1.0\n3.337344 0.000000 0.000000\n1.279334 8.336890 0.000000\n0.350113 1.637575 9.784594\nZn Sn O\n4 4 8\ndirect\n0.219245 0.199740 0.922607 Zn\n0.796793 0.896238 0.055241 Zn\n0.744312 0.135364 0.237474 Zn\n0.237606 0.890639 0.767399 Zn\n0.774622 0.567387 0.860534 Sn\n0.557652 0.278083 0.619810 Sn\n0.404846 0.773086 0.397467 Sn\n0.130386 0.473545 0.199787 Sn\n0.576744 0.557297 0.312764 O\n0.786381 0.782156 0.718733 O\n0.201576 0.227498 0.296209 O\n0.352313 0.422892 0.775989 O\n0.324190 0.846378 0.973384 O\n0.122726 0.135924 0.731146 O\n0.724910 0.154143 0.026111 O\n0.853309 0.885247 0.266010 O\n",
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{
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"structure_string": "Hf2 Ge2 O8\n1.0\n-2.444267 2.444267 5.298189\n2.444267 -2.444267 5.298189\n2.444267 2.444267 -5.298189\nHf Ge O\n2 2 8\ndirect\n0.000000 0.000000 0.000000 Hf\n0.750000 0.250000 0.500000 Hf\n0.500000 0.500000 0.000000 Ge\n0.250000 0.750000 0.500000 Ge\n0.342707 0.937491 0.944086 O\n0.687491 0.243405 0.094784 O\n0.148621 0.592707 0.905216 O\n0.993405 0.398621 0.055914 O\n0.756595 0.851379 0.444086 O\n0.601379 0.657293 0.594784 O\n0.062509 0.006595 0.405216 O\n0.407293 0.312509 0.555914 O\n",
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{
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"created_at": "2022-09-04T14:40:26.343581Z",
"structure_string": "Sr1 Mg14 Mn1\n1.0\n6.524035 0.000000 0.000000\n-3.262017 5.649979 -0.000000\n-0.000000 0.000000 10.450006\nSr Mg Mn\n1 14 1\ndirect\n0.166667 0.333333 0.625000 Sr\n0.164460 0.832229 0.125000 Mg\n0.178730 0.839365 0.625000 Mg\n0.667771 0.335540 0.125000 Mg\n0.660635 0.321270 0.625000 Mg\n0.667771 0.832229 0.125000 Mg\n0.660635 0.839365 0.625000 Mg\n0.334446 0.165554 0.357541 Mg\n0.334446 0.165554 0.892459 Mg\n0.334446 0.668893 0.357541 Mg\n0.334446 0.668893 0.892459 Mg\n0.831107 0.165554 0.357541 Mg\n0.831107 0.165554 0.892459 Mg\n0.833333 0.666667 0.381434 Mg\n0.833333 0.666667 0.868566 Mg\n0.166667 0.333333 0.125000 Mn\n",
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{
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{
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{
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"structure_string": "V2 Co3 Te3 O16\n1.0\n3.061163 5.355892 0.000000\n-3.061163 5.355892 0.000000\n0.000000 0.235780 9.212379\nV Co Te O\n2 3 3 16\ndirect\n0.681267 0.681267 0.494294 V\n0.357883 0.357883 0.037613 V\n0.826752 0.826752 0.795022 Co\n0.171193 0.670344 0.300553 Co\n0.670344 0.171193 0.300553 Co\n0.328491 0.825950 0.785317 Te\n0.825950 0.328491 0.785317 Te\n0.171496 0.171496 0.288407 Te\n0.352460 0.842134 0.398578 O\n0.514271 0.514271 0.659240 O\n0.646935 0.646935 0.904877 O\n0.002577 0.002577 0.675104 O\n0.010103 0.010103 0.199292 O\n0.842134 0.352460 0.398578 O\n0.506819 0.944563 0.665451 O\n0.944563 0.506819 0.665451 O\n0.154766 0.154766 0.892983 O\n0.824314 0.824314 0.406280 O\n0.052710 0.464462 0.149299 O\n0.464462 0.052710 0.149299 O\n0.325584 0.325584 0.397705 O\n0.172405 0.669208 0.893288 O\n0.482234 0.482234 0.148877 O\n0.669208 0.172405 0.893288 O\n",
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{
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"structure_string": "Pm4 Mg4 Se12\n1.0\n7.500065 0.000000 -4.110954\n0.000000 12.059555 0.000000\n-2.658344 0.000000 7.586651\nPm Mg Se\n4 4 12\ndirect\n0.928661 0.000000 0.155940 Pm\n0.071339 0.000000 0.844060 Pm\n0.428661 0.500000 0.155940 Pm\n0.571339 0.500000 0.844060 Pm\n0.000000 0.326487 0.000000 Mg\n0.000000 0.673513 0.000000 Mg\n0.500000 0.826487 0.000000 Mg\n0.500000 0.173513 0.000000 Mg\n0.263103 0.156217 0.251811 Se\n0.736897 0.843783 0.748189 Se\n0.736897 0.156217 0.748189 Se\n0.263103 0.843783 0.251811 Se\n0.763103 0.656217 0.251811 Se\n0.236897 0.343783 0.748189 Se\n0.236897 0.656217 0.748189 Se\n0.763103 0.343783 0.251811 Se\n0.314308 0.000000 0.696145 Se\n0.685692 0.000000 0.303855 Se\n0.814308 0.500000 0.696145 Se\n0.185692 0.500000 0.303855 Se\n",
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"energy_uncorrected": -90.10989767,
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"updated_at": "2021-11-28T01:34:46.758000Z",
"spacegroup": 12
},
{
"id": "mp-743640",
"created_at": "2022-09-04T14:40:26.333071Z",
"structure_string": "Li3 La8 Ti9 Cr3 O36\n1.0\n5.514680 0.000000 0.000000\n-0.000671 5.517309 0.000000\n-0.005206 -0.017603 23.286302\nLi La Ti Cr O\n3 8 9 3 36\ndirect\n0.995440 0.019899 0.747550 Li\n0.505124 0.512061 0.912326 Li\n0.504084 0.519604 0.583250 Li\n0.000002 0.004609 0.084030 La\n0.499873 0.501608 0.249013 La\n0.497585 0.496127 0.423151 La\n0.500273 0.491461 0.080110 La\n0.499522 0.493253 0.749450 La\n0.000809 0.993590 0.914355 La\n0.001250 0.989528 0.582293 La\n0.999928 0.992523 0.251937 La\n0.500162 0.009265 0.834172 Ti\n0.500127 0.009683 0.502976 Ti\n0.500722 0.002741 0.667933 Ti\n0.499577 0.999306 0.338945 Ti\n0.000258 0.503497 0.995167 Ti\n0.000374 0.503553 0.666276 Ti\n0.999996 0.508636 0.830591 Ti\n0.999317 0.496999 0.339749 Ti\n0.999445 0.500044 0.501861 Ti\n0.499972 0.999580 0.166537 Cr\n0.500294 0.002163 0.997113 Cr\n0.999975 0.499952 0.166738 Cr\n0.999942 0.595697 0.749892 O\n0.002403 0.566116 0.417594 O\n0.001192 0.570200 0.081985 O\n0.252226 0.741270 0.651442 O\n0.244916 0.749030 0.986602 O\n0.253265 0.739827 0.848387 O\n0.254639 0.740995 0.515397 O\n0.246326 0.753663 0.181349 O\n0.254187 0.748343 0.318999 O\n0.245951 0.242318 0.817469 O\n0.253120 0.249639 0.489322 O\n0.246271 0.242564 0.682366 O\n0.253359 0.253275 0.151993 O\n0.260039 0.263484 0.342745 O\n0.242654 0.245996 0.014028 O\n0.499522 0.093339 0.913769 O\n0.499312 0.088319 0.584344 O\n0.499203 0.068605 0.250905 O\n0.500798 0.918705 0.749285 O\n0.499761 0.928535 0.416994 O\n0.501643 0.920266 0.082065 O\n0.745508 0.739854 0.651237 O\n0.755025 0.748622 0.986586 O\n0.745086 0.738602 0.848547 O\n0.745794 0.748903 0.319086 O\n0.744801 0.741019 0.515371 O\n0.751885 0.752050 0.181344 O\n0.754711 0.240835 0.682559 O\n0.755270 0.240657 0.817206 O\n0.738944 0.264032 0.343014 O\n0.757875 0.246060 0.014175 O\n0.745831 0.250137 0.489009 O\n0.748421 0.251558 0.152004 O\n0.998383 0.419373 0.584187 O\n0.997982 0.422078 0.915582 O\n0.998746 0.426253 0.250971 O\n",
"nsites": 59,
"nelements": 5,
"elements": [
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"Cr",
"O"
],
"chemical_system": "Cr-La-Li-O-Ti",
"density": 5.37839493098156,
"density_atomic": 0.08327293307679268,
"volume": 708.5135327897164,
"volume_molar": 7.2318105505500805,
"formula_full": "Li3 La8 Ti9 Cr3 O36",
"formula_reduced": "Li3La8Ti9Cr3O36",
"formula_anonymous": "A3B3C8D9E36",
"energy": -525.4073147400001,
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"energy_uncorrected": -494.67831474,
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"updated_at": "2021-11-28T01:35:06.321000Z",
"spacegroup": 1
},
{
"id": "mp-866640",
"created_at": "2022-09-04T14:40:26.344369Z",
"structure_string": "Li4 Mg4 H24 Ir4\n1.0\n6.663443 0.000000 0.000000\n0.000000 6.663443 0.000000\n0.000000 0.000000 6.663443\nLi Mg H Ir\n4 4 24 4\ndirect\n0.000000 0.000000 0.500000 Li\n0.000000 0.500000 0.000000 Li\n0.500000 0.000000 0.000000 Li\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.752409 0.752409 0.507189 H\n0.247591 0.247591 0.507189 H\n0.006527 0.750384 0.750384 H\n0.249616 0.993473 0.750384 H\n0.750384 0.006527 0.750384 H\n0.993473 0.249616 0.750384 H\n0.752409 0.507189 0.752409 H\n0.507189 0.752409 0.752409 H\n0.492811 0.247591 0.752409 H\n0.247591 0.492811 0.752409 H\n0.249616 0.750384 0.993473 H\n0.750384 0.249616 0.993473 H\n0.750384 0.750384 0.006527 H\n0.249616 0.249616 0.006527 H\n0.247591 0.507189 0.247591 H\n0.492811 0.752409 0.247591 H\n0.507189 0.247591 0.247591 H\n0.752409 0.492811 0.247591 H\n0.993473 0.750384 0.249616 H\n0.750384 0.993473 0.249616 H\n0.249616 0.006527 0.249616 H\n0.006527 0.249616 0.249616 H\n0.247591 0.752409 0.492811 H\n0.752409 0.247591 0.492811 H\n0.256791 0.743209 0.743209 Ir\n0.743209 0.256791 0.743209 Ir\n0.743209 0.743209 0.256791 Ir\n0.256791 0.256791 0.256791 Ir\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Li",
"Mg",
"H",
"Ir"
],
"chemical_system": "H-Ir-Li-Mg",
"density": 5.152474506386144,
"density_atomic": 0.12167642456769162,
"volume": 295.86668188110923,
"volume_molar": 4.949307790228282,
"formula_full": "Li4 Mg4 H24 Ir4",
"formula_reduced": "LiMgH6Ir",
"formula_anonymous": "ABCD6",
"energy": -149.52018705,
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"updated_at": "2021-11-28T01:35:05.437000Z",
"spacegroup": 215
}
]
}