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{
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{
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{
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{
"id": "mp-1191708",
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"structure_string": "Ta4 Te16 Ru4\n1.0\n3.767616 0.000000 0.000000\n0.000000 12.646647 0.000000\n0.000000 0.000000 13.636003\nTa Te Ru\n4 16 4\ndirect\n0.500000 0.941310 0.505517 Ta\n0.000000 0.058690 0.005517 Ta\n0.500000 0.724727 0.989992 Ta\n0.000000 0.275273 0.489992 Ta\n0.500000 0.934067 0.896067 Te\n0.000000 0.065933 0.396067 Te\n0.500000 0.804398 0.353204 Te\n0.000000 0.195602 0.853204 Te\n0.500000 0.651761 0.589631 Te\n0.000000 0.348239 0.089631 Te\n0.500000 0.584572 0.138679 Te\n0.000000 0.415428 0.638679 Te\n0.500000 0.434069 0.901188 Te\n0.000000 0.565931 0.401188 Te\n0.500000 0.324803 0.347846 Te\n0.000000 0.675197 0.847846 Te\n0.500000 0.151091 0.602789 Te\n0.000000 0.848909 0.102789 Te\n0.500000 0.108435 0.147274 Te\n0.000000 0.891565 0.647274 Te\n0.500000 0.455357 0.503116 Ru\n0.000000 0.544643 0.003116 Ru\n0.500000 0.236994 0.988698 Ru\n0.000000 0.763006 0.488698 Ru\n",
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{
"id": "mp-758818",
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"structure_string": "Li4 Mn6 P8 O32\n1.0\n7.644661 0.000000 0.000000\n-1.577137 7.541662 0.000000\n-2.965132 -3.665132 9.898411\nLi Mn P O\n4 6 8 32\ndirect\n0.528098 0.782128 0.269266 Li\n0.771139 0.252192 0.012241 Li\n0.480430 0.521343 0.484979 Li\n0.031283 0.275704 0.269484 Li\n0.003408 0.749408 0.225205 Mn\n0.956201 0.704803 0.719729 Mn\n0.501665 0.254058 0.221989 Mn\n0.490313 0.742364 0.790894 Mn\n0.446456 0.196551 0.715303 Mn\n0.996470 0.245648 0.786135 Mn\n0.710305 0.952306 0.097956 P\n0.871701 0.621663 0.399819 P\n0.638578 0.888963 0.599954 P\n0.203541 0.456649 0.093988 P\n0.784275 0.536053 0.905042 P\n0.369031 0.118150 0.397475 P\n0.134931 0.385040 0.596543 P\n0.283263 0.034651 0.906139 P\n0.920443 0.952315 0.164924 O\n0.819108 0.564612 0.056290 O\n0.557244 0.806441 0.105798 O\n0.820309 0.763152 0.327203 O\n0.532007 0.775221 0.452347 O\n0.504086 0.952950 0.678083 O\n0.002722 0.452730 0.675652 O\n0.698054 0.743761 0.671239 O\n0.696761 0.460388 0.381391 O\n0.204813 0.950142 0.377638 O\n0.933894 0.681278 0.885739 O\n0.683822 0.936116 0.946461 O\n0.714415 0.167334 0.162808 O\n0.206515 0.665071 0.166357 O\n0.410500 0.454079 0.168351 O\n0.321294 0.070547 0.057010 O\n0.273932 0.827370 0.830689 O\n0.778988 0.325456 0.838767 O\n0.577407 0.528371 0.830725 O\n0.045497 0.307010 0.098542 O\n0.310940 0.552410 0.621867 O\n0.807254 0.056366 0.624510 O\n0.316372 0.272179 0.337021 O\n0.010391 0.560100 0.326728 O\n0.509370 0.068936 0.323089 O\n0.475392 0.223322 0.551508 O\n0.976051 0.725020 0.553030 O\n0.033037 0.285513 0.448380 O\n0.200625 0.251253 0.674668 O\n0.438060 0.180116 0.887537 O\n0.184904 0.432109 0.943945 O\n0.077369 0.031824 0.832223 O\n",
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{
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"structure_string": "Pr12 Ti4 Cl20 O16\n1.0\n4.073939 0.000000 0.000000\n0.000000 14.692066 0.000000\n0.000000 0.000000 16.819827\nPr Ti Cl O\n12 4 20 16\ndirect\n0.250000 0.261076 0.129813 Pr\n0.750000 0.738924 0.870187 Pr\n0.750000 0.761076 0.370187 Pr\n0.250000 0.238924 0.629813 Pr\n0.250000 0.084287 0.379168 Pr\n0.750000 0.915713 0.620832 Pr\n0.750000 0.584287 0.120832 Pr\n0.250000 0.415713 0.879168 Pr\n0.250000 0.580820 0.620516 Pr\n0.750000 0.419180 0.379484 Pr\n0.750000 0.080820 0.879484 Pr\n0.250000 0.919180 0.120516 Pr\n0.250000 0.589465 0.291442 Ti\n0.750000 0.410535 0.708558 Ti\n0.750000 0.089465 0.208558 Ti\n0.250000 0.910535 0.791442 Ti\n0.250000 0.715823 0.021336 Cl\n0.750000 0.284177 0.978664 Cl\n0.750000 0.215823 0.478664 Cl\n0.250000 0.784177 0.521336 Cl\n0.250000 0.096570 0.016337 Cl\n0.750000 0.903430 0.983663 Cl\n0.750000 0.596570 0.483663 Cl\n0.250000 0.403430 0.516337 Cl\n0.250000 0.899443 0.297854 Cl\n0.750000 0.100557 0.702146 Cl\n0.750000 0.399443 0.202146 Cl\n0.250000 0.600557 0.797854 Cl\n0.250000 0.274681 0.320481 Cl\n0.750000 0.725319 0.679519 Cl\n0.750000 0.774681 0.179519 Cl\n0.250000 0.225319 0.820481 Cl\n0.250000 0.442918 0.054165 Cl\n0.750000 0.557082 0.945835 Cl\n0.750000 0.942918 0.445835 Cl\n0.250000 0.057082 0.554165 Cl\n0.250000 0.091377 0.208420 O\n0.750000 0.908623 0.791580 O\n0.750000 0.591377 0.291580 O\n0.250000 0.408623 0.708420 O\n0.250000 0.698979 0.345701 O\n0.750000 0.301021 0.654299 O\n0.750000 0.198979 0.154299 O\n0.250000 0.801021 0.845701 O\n0.250000 0.589976 0.181643 O\n0.750000 0.410024 0.818357 O\n0.750000 0.089976 0.318357 O\n0.250000 0.910024 0.681643 O\n0.250000 0.481574 0.348274 O\n0.750000 0.518426 0.651726 O\n0.750000 0.981574 0.151726 O\n0.250000 0.018426 0.848274 O\n",
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"structure_string": "K1 Ba4 Ti5 O14 F1\n1.0\n4.008904 0.000000 0.000000\n0.000000 4.008904 0.000000\n0.000000 0.000000 20.330792\nK Ba Ti O F\n1 4 5 14 1\ndirect\n0.000000 0.000000 0.500000 K\n0.000000 0.000000 0.697729 Ba\n0.000000 0.000000 0.899601 Ba\n0.000000 0.000000 0.100399 Ba\n0.000000 0.000000 0.302271 Ba\n0.500000 0.500000 0.800751 Ti\n0.500000 0.500000 0.199249 Ti\n0.500000 0.500000 0.000000 Ti\n0.500000 0.500000 0.604412 Ti\n0.500000 0.500000 0.395588 Ti\n0.000000 0.500000 0.800203 O\n0.000000 0.500000 0.000000 O\n0.000000 0.500000 0.199797 O\n0.000000 0.500000 0.398503 O\n0.000000 0.500000 0.601497 O\n0.500000 0.000000 0.800203 O\n0.500000 0.500000 0.700057 O\n0.500000 0.000000 0.000000 O\n0.500000 0.000000 0.199797 O\n0.500000 0.500000 0.100045 O\n0.500000 0.500000 0.899955 O\n0.500000 0.000000 0.398503 O\n0.500000 0.000000 0.601497 O\n0.500000 0.500000 0.299943 O\n0.500000 0.500000 0.500000 F\n",
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],
"chemical_system": "Ba-F-K-O-Ti",
"density": 5.441567076472163,
"density_atomic": 0.07651285341823195,
"volume": 326.742486825656,
"volume_molar": 7.870756991746185,
"formula_full": "K1 Ba4 Ti5 O14 F1",
"formula_reduced": "KBa4Ti5O14F",
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"updated_at": "2021-11-28T01:36:29.321000Z",
"spacegroup": 123
},
{
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"created_at": "2022-09-04T14:44:19.345337Z",
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"elements": [
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"density_atomic": 0.04686244946702237,
"volume": 170.71237400063112,
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"formula_full": "Li2 Ge1 Pb1 S4",
"formula_reduced": "Li2GePbS4",
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"updated_at": "2021-11-28T01:36:33.406000Z",
"spacegroup": 121
},
{
"id": "mp-672706",
"created_at": "2022-09-04T14:44:11.762668Z",
"structure_string": "Sb8 Se12\n1.0\n3.808355 0.000000 0.000000\n0.000000 12.823029 0.000000\n0.000000 0.000000 15.055699\nSb Se\n8 12\ndirect\n0.250000 0.014885 0.738589 Sb\n0.250000 0.514885 0.761411 Sb\n0.750000 0.985115 0.261411 Sb\n0.750000 0.485115 0.238589 Sb\n0.250000 0.687134 0.557274 Sb\n0.750000 0.312866 0.442726 Sb\n0.750000 0.812866 0.057274 Sb\n0.250000 0.187134 0.942726 Sb\n0.250000 0.178938 0.482634 Se\n0.250000 0.212153 0.769967 Se\n0.750000 0.787847 0.230033 Se\n0.750000 0.821062 0.517366 Se\n0.250000 0.712153 0.730033 Se\n0.750000 0.287847 0.269967 Se\n0.250000 0.039703 0.148276 Se\n0.750000 0.321062 0.982634 Se\n0.250000 0.539703 0.351724 Se\n0.250000 0.678938 0.017366 Se\n0.750000 0.460297 0.648276 Se\n0.750000 0.960297 0.851724 Se\n",
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"elements": [
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"chemical_system": "Sb-Se",
"density": 4.339933896914323,
"density_atomic": 0.027202011683331927,
"volume": 735.2397400908047,
"volume_molar": 22.13858603586321,
"formula_full": "Sb8 Se12",
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"updated_at": "2021-11-28T01:36:33.553000Z",
"spacegroup": 62
}
]
}