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{
"id": "jvasp-52241",
"created_at": "2022-09-04T14:37:03.848658Z",
"updated_at": "2022-09-04T14:37:03.848680Z",
"structure_string": "Li3 Ti4 O8\n1.0\n-1.654697 5.536319 0.000000\n-4.974166 -1.486681 2.475312\n-1.588607 2.540634 5.019694\nLi Ti O\n3 4 8\ndirect\n0.500001 0.500001 0.499999 Li\n0.000000 0.500001 0.499999 Li\n0.000000 0.500000 -0.000000 Li\n0.500001 0.500001 -0.000000 Ti\n0.500000 0.000001 0.499999 Ti\n0.000000 0.000000 0.499999 Ti\n0.000000 0.000000 0.000000 Ti\n0.758223 0.749039 0.992954 O\n0.248821 0.749039 0.992954 O\n0.750165 0.742973 0.499671 O\n0.243139 0.767966 0.513723 O\n0.756862 0.232036 0.486275 O\n0.249837 0.257030 0.500327 O\n0.751180 0.250963 0.007043 O\n0.241778 0.250963 0.007043 O\n",
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{
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"updated_at": "2022-09-04T14:37:03.876276Z",
"structure_string": "Li8 Sn4 O12\n1.0\n5.247841 0.000000 0.941932\n2.623920 4.629275 0.470967\n0.027714 -0.000000 10.031459\nLi Sn O\n8 4 12\ndirect\n0.843263 0.845579 0.999077 Li\n0.311156 0.845579 0.500924 Li\n0.156736 0.154421 0.000923 Li\n0.688844 0.154421 0.499077 Li\n-0.000000 0.500000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.085233 0.829535 0.250000 Li\n0.914767 0.170464 0.750000 Li\n0.250468 0.499064 0.750000 Sn\n0.582942 0.834117 0.750000 Sn\n0.749532 0.500935 0.250000 Sn\n0.417058 0.165883 0.250000 Sn\n0.470216 0.833964 0.131937 O\n0.393298 0.483149 0.368059 O\n0.876447 0.516850 0.868059 O\n0.606702 0.516850 0.631941 O\n0.304180 0.166035 0.631937 O\n0.695820 0.833964 0.368064 O\n0.529783 0.166035 0.868063 O\n0.775187 0.183088 0.129171 O\n0.123553 0.483149 0.131941 O\n0.958275 0.816911 0.629171 O\n0.224812 0.816911 0.870829 O\n0.041725 0.183088 0.370829 O\n",
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"formula_full": "Li8 Sn4 O12",
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"spacegroup": 15
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{
"id": "jvasp-49391",
"created_at": "2022-09-04T14:37:03.878048Z",
"updated_at": "2022-09-04T14:37:03.878062Z",
"structure_string": "Rb12 Sb4 Se12\n1.0\n10.128994 0.000000 -0.000000\n-0.000000 10.128994 0.000000\n0.000000 0.000000 10.128994\nRb Sb Se\n12 4 12\ndirect\n0.320366 0.320366 0.320366 Rb\n0.179633 0.679633 0.820366 Rb\n0.820366 0.179633 0.679633 Rb\n0.679633 0.820366 0.179633 Rb\n0.572586 0.572586 0.572586 Rb\n0.927413 0.427414 0.072586 Rb\n0.072586 0.927413 0.427414 Rb\n0.427414 0.072586 0.927413 Rb\n0.812487 0.812487 0.812487 Rb\n0.687512 0.187512 0.312488 Rb\n0.312488 0.687512 0.187512 Rb\n0.187512 0.312488 0.687512 Rb\n0.969865 0.530134 0.469865 Sb\n0.530134 0.469865 0.969865 Sb\n0.469865 0.969865 0.530134 Sb\n0.030134 0.030134 0.030134 Sb\n0.215220 0.605151 0.497123 Se\n0.497123 0.215220 0.605151 Se\n0.605151 0.497123 0.215220 Se\n0.894849 0.502877 0.715220 Se\n0.997123 0.284780 0.394849 Se\n0.394849 0.997123 0.284780 Se\n0.002877 0.784780 0.105151 Se\n0.502877 0.715220 0.894849 Se\n0.105151 0.002877 0.784780 Se\n0.715220 0.894849 0.502877 Se\n0.784780 0.105151 0.002877 Se\n0.284780 0.394849 0.997123 Se\n",
"nsites": 28,
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"formula_full": "Rb12 Sb4 Se12",
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"spacegroup": 198
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{
"id": "jvasp-9713",
"created_at": "2022-09-04T14:37:03.879826Z",
"updated_at": "2022-09-04T14:37:03.879863Z",
"structure_string": "Y2 Ta2 O8\n1.0\n0.000000 5.144098 -0.001879\n5.478834 0.000000 0.000000\n0.000000 -0.603816 -5.302784\nY Ta O\n2 2 8\ndirect\n-0.000000 0.234575 0.250000 Y\n-0.000001 0.765424 0.749999 Y\n0.500000 0.695510 0.250000 Ta\n0.500000 0.304489 0.749999 Ta\n0.749420 0.918158 0.401284 O\n0.250580 0.918158 0.098716 O\n0.250580 0.081841 0.598715 O\n0.749419 0.081841 0.901284 O\n0.732677 0.437437 0.507803 O\n0.267322 0.437437 0.992196 O\n0.267323 0.562562 0.492196 O\n0.732677 0.562562 0.007803 O\n",
"nsites": 12,
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"density": 7.418444083718577,
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"volume": 149.4580722440339,
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"formula_full": "Y2 Ta2 O8",
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"formula_anonymous": "ABC4",
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"spacegroup": 13
},
{
"id": "jvasp-8281",
"created_at": "2022-09-04T14:37:03.885709Z",
"updated_at": "2022-09-04T14:37:03.885735Z",
"structure_string": "Ca1 Bi1 F6\n1.0\n5.049288 0.228447 3.581086\n1.972686 4.653601 3.581085\n0.328583 0.228447 6.181546\nCa Bi F\n1 1 6\ndirect\n0.500000 0.500000 0.500001 Ca\n0.000000 0.000000 0.000000 Bi\n0.401802 0.085677 0.754582 F\n0.085677 0.754581 0.401803 F\n0.245419 0.598198 0.914324 F\n0.914323 0.245420 0.598199 F\n0.598199 0.914324 0.245420 F\n0.754582 0.401802 0.085677 F\n",
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"elements": [
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"F"
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"volume": 134.74040528583765,
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"formula_full": "Ca1 Bi1 F6",
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"spacegroup": 148
},
{
"id": "jvasp-1594",
"created_at": "2022-09-04T14:37:03.888144Z",
"updated_at": "2022-09-04T14:37:03.888181Z",
"structure_string": "K1 Sc1 O2\n1.0\n3.118805 -0.003029 5.577311\n1.451153 2.760635 5.577311\n-0.005020 -0.003029 6.390095\nK Sc O\n1 1 2\ndirect\n0.000000 0.000000 0.000000 K\n0.499998 0.500000 0.500001 Sc\n0.773663 0.773667 0.773668 O\n0.226333 0.226334 0.226335 O\n",
"nsites": 4,
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],
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"volume": 55.151603509012986,
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"formula_full": "K1 Sc1 O2",
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},
{
"id": "jvasp-50620",
"created_at": "2022-09-04T14:37:03.894271Z",
"updated_at": "2022-09-04T14:37:03.894290Z",
"structure_string": "Li1 Co1 S2\n1.0\n3.400388 -0.000000 -0.000000\n-1.700193 0.981607 6.159792\n1.700193 -2.944822 -0.000000\nLi Co S\n1 1 2\ndirect\n0.145066 0.435196 0.145065 Li\n0.001034 0.003102 0.001034 Co\n0.273183 0.819546 0.273181 S\n0.733720 0.201158 0.733719 S\n",
"nsites": 4,
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"Co",
"S"
],
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"density_atomic": 0.06484946836116624,
"volume": 61.68130751238844,
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"formula_full": "Li1 Co1 S2",
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"spacegroup": 160
},
{
"id": "jvasp-4870",
"created_at": "2022-09-04T14:37:03.904709Z",
"updated_at": "2022-09-04T14:37:03.904729Z",
"structure_string": "Yb2 Se1 O2\n1.0\n1.861031 -3.223401 0.000000\n1.861031 3.223401 0.000000\n0.000000 0.000000 7.508550\nYb Se O\n2 1 2\ndirect\n0.333333 0.666667 0.322590 Yb\n0.666667 0.333333 0.677410 Yb\n0.000000 0.000000 0.000000 Se\n0.333333 0.666667 0.623297 O\n0.666667 0.333333 0.376703 O\n",
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"formula_full": "Yb2 Se1 O2",
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"formula_anonymous": "AB2C2",
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"spacegroup": 164
},
{
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"created_at": "2022-09-04T14:37:03.912120Z",
"updated_at": "2022-09-04T14:37:03.912141Z",
"structure_string": "Rb3 Sb2 Br9\n1.0\n3.883092 -6.725713 -0.000000\n3.883092 6.725713 0.000000\n0.000000 0.000000 9.650579\nRb Sb Br\n3 2 9\ndirect\n0.000000 0.000000 0.000000 Rb\n0.666667 0.333333 0.332950 Rb\n0.333333 0.666667 0.667050 Rb\n0.666667 0.333333 0.806440 Sb\n0.333333 0.666667 0.193560 Sb\n0.835506 0.671013 0.657908 Br\n0.835506 0.164493 0.657908 Br\n0.328986 0.164493 0.657908 Br\n0.671013 0.835506 0.342092 Br\n0.164493 0.835506 0.342092 Br\n0.500000 0.000000 0.000000 Br\n0.500000 0.500000 0.000000 Br\n0.000000 0.500000 0.000000 Br\n0.164493 0.328986 0.342092 Br\n",
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{
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"created_at": "2022-09-04T14:36:53.105193Z",
"updated_at": "2022-09-04T14:36:53.105204Z",
"structure_string": "Li1 Mg1 Bi1\n1.0\n4.172274 -0.000000 2.408863\n1.390758 3.933658 2.408863\n-0.000000 -0.000000 4.817727\nLi Mg Bi\n1 1 1\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Mg\n0.250000 0.250000 0.250000 Bi\n",
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},
{
"id": "jvasp-17901",
"created_at": "2022-09-04T14:36:53.109047Z",
"updated_at": "2022-09-04T14:36:53.109072Z",
"structure_string": "Se2 Cl2 O5\n1.0\n3.639838 -0.000000 -0.588558\n-0.095169 3.638594 -0.588558\n-0.152333 -0.156369 10.607190\nSe Cl O\n2 2 5\ndirect\n0.087565 0.087565 0.175128 Se\n0.912436 0.912434 0.824871 Se\n0.208011 0.208011 0.416021 Cl\n0.791989 0.791988 0.583978 Cl\n0.399965 0.899964 0.799928 O\n0.899966 0.399964 0.799928 O\n0.600036 0.100035 0.200071 O\n0.100035 0.600035 0.200071 O\n0.000000 0.000000 0.000000 O\n",
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"formula_full": "Se2 Cl2 O5",
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"spacegroup": 139
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{
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"created_at": "2022-09-04T14:36:53.116151Z",
"updated_at": "2022-09-04T14:36:53.116182Z",
"structure_string": "Ca2 Sb4 O8\n1.0\n3.510427 0.000079 0.003303\n1.755056 6.607344 0.015605\n1.746214 1.744827 9.994109\nCa Sb O\n2 4 8\ndirect\n0.748724 0.733479 0.760937 Ca\n0.248951 0.233454 0.260948 Ca\n0.387876 0.303790 0.912180 Sb\n0.888187 0.803776 0.412128 Sb\n0.109478 0.163163 0.609762 Sb\n0.609788 0.663151 0.109709 Sb\n0.082562 0.597404 0.229760 O\n0.582327 0.097439 0.729793 O\n0.415344 0.869494 0.292093 O\n0.915109 0.369528 0.792127 O\n0.761562 0.357055 0.112124 O\n0.261343 0.857087 0.612163 O\n0.236112 0.609884 0.909759 O\n0.736332 0.109852 0.409718 O\n",
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],
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"formula_full": "Ca2 Sb4 O8",
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"spacegroup": 12
}
]
}