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{
"id": "jvasp-89293",
"created_at": "2022-09-04T14:36:05.481361Z",
"updated_at": "2022-09-04T14:36:05.481388Z",
"structure_string": "Fe2 Sb4 O12\n1.0\n4.730398 0.000000 0.000000\n-0.000000 4.730398 0.000000\n0.000000 0.000000 9.546157\nFe Sb O\n2 4 12\ndirect\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.000000 0.000000 0.332763 Sb\n0.500000 0.500000 0.832764 Sb\n0.500000 0.500000 0.167237 Sb\n0.000000 0.000000 0.667237 Sb\n0.694991 0.694991 0.331892 O\n0.194990 0.805010 0.168108 O\n0.805010 0.194990 0.168108 O\n0.805010 0.194990 0.831892 O\n0.194990 0.805010 0.831892 O\n0.806573 0.193428 0.500000 O\n0.693428 0.693428 0.000000 O\n0.305010 0.305010 0.668108 O\n0.193428 0.806573 0.500000 O\n0.306572 0.306572 0.000000 O\n0.305010 0.305010 0.331892 O\n0.694991 0.694991 0.668108 O\n",
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{
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"structure_string": "U1 Fe2 B6\n1.0\n-1.566184 3.070762 4.098894\n1.566184 -3.070762 4.098894\n1.566184 3.070762 -4.098894\nU Fe B\n1 2 6\ndirect\n0.500000 0.000000 0.500000 U\n0.846429 0.846429 0.000000 Fe\n0.153570 0.153570 0.000000 Fe\n0.855175 0.499999 0.355175 B\n0.144824 0.499999 0.644823 B\n0.957209 0.696068 0.261141 B\n0.434927 0.696067 0.738857 B\n0.565072 0.303931 0.261141 B\n0.042791 0.303931 0.738857 B\n",
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"spacegroup": 71
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{
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"created_at": "2022-09-04T14:36:03.128981Z",
"updated_at": "2022-09-04T14:36:03.128998Z",
"structure_string": "Eu2 H6 Ru1\n1.0\n3.604781 3.604702 0.000055\n0.000151 3.604600 3.605046\n3.604783 0.000051 3.605151\nEu H Ru\n2 6 1\ndirect\n0.749996 0.750005 0.749994 Eu\n0.250004 0.249995 0.250006 Eu\n0.243445 0.756550 0.756561 H\n0.243485 0.243483 0.756522 H\n0.243483 0.756527 0.243468 H\n0.756553 0.243450 0.243440 H\n0.756514 0.756517 0.243478 H\n0.756516 0.243473 0.756530 H\n0.000001 -0.000000 -0.000000 Ru\n",
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"elements": [
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"density": 7.285599025750382,
"density_atomic": 0.09606576189990704,
"volume": 93.68582335689267,
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"formula_full": "Eu2 H6 Ru1",
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"formula_anonymous": "AB2C6",
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{
"id": "jvasp-90420",
"created_at": "2022-09-04T14:36:07.690707Z",
"updated_at": "2022-09-04T14:36:07.690728Z",
"structure_string": "Mg1 Br2 N6\n1.0\n-3.984196 -3.984196 -0.000000\n-3.984196 0.000000 -3.984196\n-0.000000 -3.984196 -3.984196\nMg Br N\n1 2 6\ndirect\n0.000000 0.000000 0.000000 Mg\n0.250000 0.250000 0.250000 Br\n0.750001 0.750001 0.750001 Br\n0.653398 0.653398 0.346603 N\n0.653398 0.346603 0.346603 N\n0.653398 0.346603 0.653398 N\n0.346603 0.653398 0.653398 N\n0.346603 0.653398 0.346603 N\n0.346603 0.346603 0.653398 N\n",
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"elements": [
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"density": 3.520302632606796,
"density_atomic": 0.07115254332528789,
"volume": 126.4888024993671,
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"formula_full": "Mg1 Br2 N6",
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{
"id": "jvasp-90164",
"created_at": "2022-09-04T14:35:58.880171Z",
"updated_at": "2022-09-04T14:35:58.880199Z",
"structure_string": "Si1 N2 F6\n1.0\n0.188218 0.108668 -4.858741\n-2.699459 -4.534718 0.210681\n-2.577453 4.464277 0.000000\nSi N F\n1 2 6\ndirect\n0.000000 0.000000 0.000000 Si\n0.689103 0.465659 0.732830 N\n0.310897 0.534340 0.267170 N\n0.259015 0.790427 0.895214 F\n0.172366 0.230266 0.884750 F\n0.172366 0.230267 0.345517 F\n0.740985 0.209572 0.104786 F\n0.827634 0.769733 0.115250 F\n0.827634 0.769733 0.654483 F\n",
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"volume": 115.1063716830845,
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"formula_full": "Si1 N2 F6",
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{
"id": "jvasp-100940",
"created_at": "2022-09-04T14:36:35.276746Z",
"updated_at": "2022-09-04T14:36:35.276768Z",
"structure_string": "V2 Co1 O6\n1.0\n4.686821 0.027621 1.679981\n3.392793 3.233575 1.679981\n-0.008561 -0.003456 6.643844\nV Co O\n2 1 6\ndirect\n0.791653 0.816732 0.662167 V\n0.183268 0.208346 0.337832 V\n0.987378 0.012622 -0.000000 Co\n0.674692 0.699795 0.440098 O\n0.026620 0.051749 0.262631 O\n0.948251 0.973380 0.737368 O\n0.300206 0.325307 0.559901 O\n0.339983 0.365052 0.106969 O\n0.634949 0.660016 0.893030 O\n",
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"elements": [
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"Co",
"O"
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"density": 4.259374498172978,
"density_atomic": 0.0898923882910598,
"volume": 100.11971170305517,
"volume_molar": 6.69927774140464,
"formula_full": "V2 Co1 O6",
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"formula_anonymous": "AB2C6",
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"spacegroup": 12
},
{
"id": "jvasp-100524",
"created_at": "2022-09-04T14:36:32.189626Z",
"updated_at": "2022-09-04T14:36:32.189646Z",
"structure_string": "Nd1 Ta2 O6\n1.0\n3.977306 0.000000 0.000000\n0.000000 3.977306 -0.000000\n0.000000 0.000000 7.984004\nNd Ta O\n1 2 6\ndirect\n0.500000 0.500000 0.000000 Nd\n0.000000 0.000000 0.258675 Ta\n0.000000 0.000000 0.741324 Ta\n0.500000 0.000000 0.218331 O\n0.500000 0.000000 0.781669 O\n0.000000 0.500000 0.218331 O\n0.000000 0.500000 0.781669 O\n0.000000 0.000000 0.500000 O\n0.000000 0.000000 0.000000 O\n",
"nsites": 9,
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"elements": [
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],
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"density": 7.916689411265927,
"density_atomic": 0.07125966114244124,
"volume": 126.29866400865788,
"volume_molar": 8.450981471778706,
"formula_full": "Nd1 Ta2 O6",
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"spacegroup": 123
},
{
"id": "jvasp-3582",
"created_at": "2022-09-04T14:36:19.549741Z",
"updated_at": "2022-09-04T14:36:19.549775Z",
"structure_string": "K2 Re1 Br6\n1.0\n6.334751 0.000000 3.657370\n2.111584 5.972460 3.657370\n0.000000 0.000000 7.314740\nK Re Br\n2 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.749999 0.750000 0.750000 K\n0.000000 0.000000 0.000000 Re\n0.755572 0.244428 0.244428 Br\n0.755572 0.755572 0.244428 Br\n0.755572 0.244428 0.755572 Br\n0.244428 0.244428 0.755572 Br\n0.244427 0.755572 0.244428 Br\n0.244427 0.755572 0.755572 Br\n",
"nsites": 9,
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],
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"density": 4.463131614243007,
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"volume": 276.74621664161094,
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"formula_full": "K2 Re1 Br6",
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{
"id": "jvasp-85423",
"created_at": "2022-09-04T14:36:18.711521Z",
"updated_at": "2022-09-04T14:36:18.711541Z",
"structure_string": "Zr2 In4 Br12\n1.0\n7.252583 -0.000200 0.000044\n-0.000210 7.253122 -0.000115\n0.000076 0.000032 10.991357\nZr In Br\n2 4 12\ndirect\n0.500162 0.499925 0.499998 Zr\n0.000077 0.000243 -0.000006 Zr\n0.499568 0.999098 0.249918 In\n0.499248 0.999258 0.749912 In\n0.999522 0.500161 0.750098 In\n0.000005 0.500142 0.250115 In\n0.694493 0.806134 0.500076 Br\n0.500146 0.499779 0.741425 Br\n0.805767 0.306342 0.000108 Br\n0.194471 0.694117 -0.000079 Br\n0.306266 0.194484 0.000056 Br\n-0.000004 0.000410 0.758554 Br\n0.806359 0.305759 0.499953 Br\n-0.000040 -0.000036 0.241432 Br\n0.693975 0.805774 -0.000107 Br\n0.305798 0.193850 0.499878 Br\n0.500114 0.500171 0.258573 Br\n0.194075 0.694384 0.500096 Br\n",
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"elements": [
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],
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"volume": 578.1879067537036,
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"formula_full": "Zr2 In4 Br12",
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{
"id": "jvasp-14166",
"created_at": "2022-09-04T14:36:19.141472Z",
"updated_at": "2022-09-04T14:36:19.141491Z",
"structure_string": "Ta2 Pd1 S6\n1.0\n3.237939 0.000000 0.580668\n1.438471 5.898630 1.296836\n-0.004326 0.015424 9.342205\nTa Pd S\n2 1 6\ndirect\n0.684418 0.924635 0.706528 Ta\n0.315581 0.075365 0.293473 Ta\n0.000000 0.000000 0.000000 Pd\n0.340013 0.779853 0.540120 S\n0.987748 0.783771 0.240734 S\n0.012251 0.216228 0.759267 S\n0.659986 0.220146 0.459882 S\n0.218132 0.692169 0.871566 S\n0.781867 0.307830 0.128435 S\n",
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],
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"density": 6.150043768452736,
"density_atomic": 0.05045027356795558,
"volume": 178.39348260177752,
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"formula_full": "Ta2 Pd1 S6",
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{
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"created_at": "2022-09-04T14:36:35.398241Z",
"updated_at": "2022-09-04T14:36:35.398255Z",
"structure_string": "K2 Ti1 F6\n1.0\n2.857282 -4.948958 0.000000\n2.857282 4.948958 0.000000\n0.000000 0.000000 4.600268\nK Ti F\n2 1 6\ndirect\n0.333333 0.666667 0.701877 K\n0.666667 0.333333 0.298124 K\n0.000000 0.000000 0.000000 Ti\n0.317872 0.158936 0.771456 F\n0.841064 0.158935 0.771456 F\n0.841064 0.682127 0.771456 F\n0.158936 0.317872 0.228544 F\n0.682127 0.841064 0.228544 F\n0.158935 0.841064 0.228544 F\n",
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"spacegroup": 164
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{
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"created_at": "2022-09-04T14:36:36.661769Z",
"updated_at": "2022-09-04T14:36:36.661785Z",
"structure_string": "Ce2 Th1 O6\n1.0\n5.033312 -0.002129 -4.499756\n-0.505161 3.701801 -5.623480\n0.000618 0.002129 6.751447\nCe Th O\n2 1 6\ndirect\n0.667762 0.667762 -0.000001 Ce\n0.332237 0.332237 -0.000000 Ce\n0.000000 0.000000 0.000000 Th\n0.745677 0.500000 0.245677 O\n0.420876 0.168696 0.252180 O\n0.083483 0.831303 0.252180 O\n0.254323 0.500000 0.754323 O\n0.916517 0.168696 0.747820 O\n0.579124 0.831303 0.747820 O\n",
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"formula_full": "Ce2 Th1 O6",
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"formula_anonymous": "AB2C6",
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"spacegroup": 71
}
]
}