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{
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{
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{
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{
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{
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{
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{
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"structure_string": "Ba2 Cu1 S2 Br2\n1.0\n0.001757 -3.591226 -3.590931\n0.001750 -3.591221 3.590927\n-7.709484 3.594994 0.000009\nBa Cu S Br\n2 1 2 2\ndirect\n0.650000 0.650001 0.300018 Ba\n0.350000 0.349999 0.699982 Ba\n0.000000 0.000000 0.000000 Cu\n0.844206 0.844206 0.688097 S\n0.155794 0.155794 0.311903 S\n0.500000 0.000000 0.000000 Br\n0.000000 0.500000 0.000000 Br\n",
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],
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"formula_full": "Ba2 Cu1 S2 Br2",
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{
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},
{
"id": "mp-756567",
"created_at": "2022-09-04T14:41:59.362484Z",
"structure_string": "Li4 Ti2 Fe4 O10\n1.0\n1.444447 -0.823018 4.851264\n-6.029491 -5.227420 0.067660\n4.434772 -2.592598 -0.076243\nLi Ti Fe O\n4 2 4 10\ndirect\n0.000190 0.601367 0.800794 Li\n0.500212 0.598577 0.299416 Li\n0.998580 0.994715 0.001013 Li\n0.498606 0.205351 0.106303 Li\n0.500529 0.806452 0.898605 Ti\n0.000558 0.393368 0.192003 Ti\n0.502278 0.406656 0.703003 Fe\n0.497253 0.006833 0.505799 Fe\n0.002235 0.793348 0.396410 Fe\n0.997209 0.193139 0.599121 Fe\n0.249777 0.598407 0.050307 O\n0.749766 0.601632 0.551910 O\n0.228639 0.394534 0.439100 O\n0.728668 0.805405 0.144382 O\n0.264419 0.798657 0.664234 O\n0.764436 0.401408 0.965543 O\n0.764599 0.215808 0.335884 O\n0.264702 0.984217 0.220188 O\n0.243739 0.210745 0.868407 O\n0.743607 0.989380 0.757574 O\n",
"nsites": 20,
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"elements": [
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],
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"density": 4.447227324632776,
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"volume": 189.25966592795564,
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"formula_full": "Li4 Ti2 Fe4 O10",
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"spacegroup": 15
},
{
"id": "mp-570137",
"created_at": "2022-09-04T14:41:59.370167Z",
"structure_string": "Sn2 H32 C8 Br12 N4\n1.0\n7.742468 0.000000 0.000000\n0.000000 7.777236 0.000000\n0.000000 0.000000 15.139760\nSn H C Br N\n2 32 8 12 4\ndirect\n0.500000 0.500000 0.500000 Sn\n0.000000 0.000000 0.000000 Sn\n0.615528 0.854423 0.739065 H\n0.606324 0.138433 0.100472 H\n0.615528 0.145577 0.260935 H\n0.000000 0.919031 0.432035 H\n0.893676 0.361567 0.600472 H\n0.884003 0.081361 0.670548 H\n0.500000 0.037073 0.781875 H\n0.500000 0.962927 0.218125 H\n0.500000 0.419031 0.067965 H\n0.115997 0.918639 0.329452 H\n0.384003 0.418639 0.170548 H\n0.893676 0.638433 0.399528 H\n0.115528 0.645577 0.239065 H\n0.393676 0.861567 0.899528 H\n0.000000 0.462927 0.281875 H\n0.615997 0.418639 0.170548 H\n0.384472 0.145577 0.260935 H\n0.115997 0.081361 0.670548 H\n0.106324 0.638433 0.399528 H\n0.500000 0.580969 0.932035 H\n0.615997 0.581361 0.829452 H\n0.384472 0.854423 0.739065 H\n0.000000 0.080969 0.567965 H\n0.884472 0.354423 0.760935 H\n0.393676 0.138433 0.100472 H\n0.106324 0.361567 0.600472 H\n0.884003 0.918639 0.329452 H\n0.115528 0.354423 0.760935 H\n0.000000 0.537073 0.718125 H\n0.384003 0.581361 0.829452 H\n0.606324 0.861567 0.899528 H\n0.884472 0.645577 0.239065 H\n0.500000 0.897111 0.774551 C\n0.000000 0.873704 0.363690 C\n0.000000 0.126296 0.636310 C\n0.000000 0.397111 0.725449 C\n0.500000 0.373704 0.136310 C\n0.500000 0.626296 0.863690 C\n0.500000 0.102889 0.225449 C\n0.000000 0.602889 0.274551 C\n0.000000 0.183271 0.147897 Br\n0.253027 0.699477 0.565932 Br\n0.746973 0.300523 0.434068 Br\n0.500000 0.316729 0.647897 Br\n0.246973 0.199477 0.934068 Br\n0.500000 0.683271 0.352103 Br\n0.753027 0.199477 0.934068 Br\n0.246973 0.800523 0.065932 Br\n0.753027 0.800523 0.065932 Br\n0.000000 0.816729 0.852103 Br\n0.253027 0.300523 0.434068 Br\n0.746973 0.699477 0.565932 Br\n0.000000 0.681871 0.364350 N\n0.000000 0.318129 0.635650 N\n0.500000 0.818129 0.864350 N\n0.500000 0.181871 0.135650 N\n",
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],
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"volume_molar": 9.465566181845528,
"formula_full": "Sn2 H32 C8 Br12 N4",
"formula_reduced": "SnH16C4(Br3N)2",
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"spacegroup": 58
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]
}