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{
"id": "jvasp-119288",
"created_at": "2022-09-04T14:38:50.310579Z",
"updated_at": "2022-09-04T14:38:50.310606Z",
"structure_string": "Li2 Ga2 W4 O16\n1.0\n5.700089 -0.000000 0.000000\n0.000000 4.934866 0.060166\n-0.000000 -0.059608 9.320844\nLi Ga W O\n2 2 4 16\ndirect\n0.341075 0.250000 0.500000 Li\n0.658925 0.750000 0.500000 Li\n0.331656 0.250000 0.000000 Ga\n0.668344 0.750001 0.000000 Ga\n0.181913 0.755090 0.748375 W\n0.181913 0.744911 0.251626 W\n0.818088 0.255090 0.748374 W\n0.818088 0.244910 0.251625 W\n0.380125 0.899963 0.626309 O\n0.380125 0.600038 0.373691 O\n0.898478 0.563117 0.350603 O\n0.619875 0.100038 0.373691 O\n0.617912 0.089845 0.885543 O\n0.617912 0.410154 0.114456 O\n0.382089 0.910155 0.114457 O\n0.882463 0.926088 0.131038 O\n0.101522 0.436884 0.649397 O\n0.882463 0.573912 0.868963 O\n0.898478 0.936884 0.649397 O\n0.117537 0.426088 0.131037 O\n0.117537 0.073912 0.868962 O\n0.382089 0.589846 0.885543 O\n0.619875 0.399962 0.626309 O\n0.101522 0.063116 0.350603 O\n",
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{
"id": "jvasp-117915",
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"structure_string": "C1 S1 N2\n1.0\n3.488008 -0.000000 -0.000000\n-0.000000 3.488008 0.000000\n0.000000 0.000000 4.668256\nC S N\n1 1 2\ndirect\n0.000000 0.000000 -0.118736 C\n0.500000 0.500000 0.090386 S\n0.000000 0.000000 0.628177 N\n0.500000 0.500000 0.400174 N\n",
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{
"id": "jvasp-119222",
"created_at": "2022-09-04T14:38:50.302248Z",
"updated_at": "2022-09-04T14:38:50.302273Z",
"structure_string": "Hg4 As4 O16\n1.0\n9.936800 0.000000 0.000000\n-0.000000 3.867694 2.893039\n-0.000000 -0.656017 8.482150\nHg As O\n4 4 16\ndirect\n0.996197 0.183559 0.756617 Hg\n0.503803 0.183559 0.256617 Hg\n0.003803 0.816440 0.243384 Hg\n0.496197 0.816439 0.743384 Hg\n0.805418 0.511420 -0.040247 As\n0.694582 0.511420 0.459753 As\n0.194582 0.488579 0.040247 As\n0.305418 0.488579 0.540247 As\n0.868021 0.461012 0.457211 O\n0.631979 0.461011 0.957211 O\n0.343627 0.823340 0.322119 O\n0.156373 0.823340 0.822119 O\n0.656373 0.176658 0.677882 O\n0.843627 0.176658 0.177882 O\n0.382017 0.419967 0.739317 O\n0.356776 0.153804 0.527554 O\n0.617983 0.580032 0.260684 O\n0.882017 0.580031 0.760684 O\n0.368021 0.538987 0.042790 O\n0.143224 0.153805 0.027554 O\n0.643224 0.846194 0.472446 O\n0.856776 0.846194 -0.027554 O\n0.117983 0.419967 0.239317 O\n0.131979 0.538986 0.542790 O\n",
"nsites": 24,
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"elements": [
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"density": 6.539303682829474,
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"volume": 344.8491260929954,
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"formula_full": "Hg4 As4 O16",
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{
"id": "jvasp-118837",
"created_at": "2022-09-04T14:38:50.300749Z",
"updated_at": "2022-09-04T14:38:50.300776Z",
"structure_string": "Li2 Ca2 As2\n1.0\n4.882958 -0.000000 0.000000\n-0.000000 4.882958 -0.000000\n0.000000 -0.000000 6.853115\nLi Ca As\n2 2 2\ndirect\n0.500000 0.000000 0.407413 Li\n0.000000 0.500000 0.592588 Li\n0.500000 0.500000 0.000000 Ca\n0.000000 0.000000 0.000000 Ca\n0.500000 0.000000 0.770392 As\n0.000000 0.500000 0.229609 As\n",
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"formula_full": "Li2 Ca2 As2",
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{
"id": "jvasp-115480",
"created_at": "2022-09-04T14:38:50.298475Z",
"updated_at": "2022-09-04T14:38:50.298491Z",
"structure_string": "B2 Br2\n1.0\n5.438144 0.415854 0.553375\n-0.653265 -6.085429 -0.024879\n-1.564682 -0.667219 -2.721929\nB Br\n2 2\ndirect\n0.167533 0.047864 -0.037032 B\n0.361903 0.842185 0.260019 B\n0.533445 0.675213 0.014878 Br\n-0.004033 0.214822 0.208097 Br\n",
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{
"id": "jvasp-119213",
"created_at": "2022-09-04T14:38:50.296930Z",
"updated_at": "2022-09-04T14:38:50.296945Z",
"structure_string": "Ba2 Nd1 Tl1 Cu2 O7\n1.0\n3.909471 -0.000000 0.000000\n0.000000 3.932126 0.000000\n-0.000000 -0.000000 12.735752\nBa Nd Tl Cu O\n2 1 1 2 7\ndirect\n0.500000 0.498435 0.793859 Ba\n0.500000 0.498435 0.206141 Ba\n0.500000 0.497517 0.500000 Nd\n-0.000000 0.940070 -0.000000 Tl\n-0.000000 0.998229 0.635114 Cu\n-0.000000 0.998229 0.364886 Cu\n0.500000 0.996806 0.619429 O\n-0.000000 0.498243 0.620161 O\n0.500000 0.996806 0.380571 O\n-0.000000 0.498243 0.379839 O\n-0.000000 0.013120 0.832532 O\n-0.000000 0.013120 0.167468 O\n0.500000 0.600958 -0.000000 O\n",
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"elements": [
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"density_atomic": 0.06640080385333667,
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"formula_full": "Ba2 Nd1 Tl1 Cu2 O7",
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{
"id": "jvasp-111641",
"created_at": "2022-09-04T14:38:50.294479Z",
"updated_at": "2022-09-04T14:38:50.294504Z",
"structure_string": "Li5 Mn2 Co1 O8\n1.0\n5.037060 0.001371 3.849185\n4.229562 2.735467 3.849185\n-0.001303 -0.000384 9.680538\nLi Mn Co O\n5 2 1 8\ndirect\n0.116890 0.116892 0.620554 Li\n0.378534 0.378537 0.851677 Li\n0.624742 0.624743 0.133168 Li\n0.879824 0.879826 0.393256 Li\n0.493647 0.493648 0.512009 Li\n0.003458 0.003461 0.996152 Mn\n0.241796 0.241797 0.258094 Mn\n0.753502 0.753505 0.743921 Co\n0.185239 0.185241 0.922403 O\n0.443337 0.443338 0.166743 O\n0.700780 0.700781 0.413876 O\n0.926651 0.926654 0.691126 O\n0.078357 0.078358 0.302863 O\n0.300323 0.300325 0.586133 O\n0.558128 0.558130 0.829459 O\n0.814778 0.814780 0.078558 O\n",
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"volume": 133.3441109235526,
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"formula_full": "Li5 Mn2 Co1 O8",
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{
"id": "jvasp-118828",
"created_at": "2022-09-04T14:38:50.292204Z",
"updated_at": "2022-09-04T14:38:50.292235Z",
"structure_string": "Ca2 Cu1 As2\n1.0\n3.656771 -2.867434 0.508259\n3.656771 2.867434 0.508259\n-1.643339 0.000000 5.752699\nCa Cu As\n2 1 2\ndirect\n0.321623 0.321623 0.742786 Ca\n0.678378 0.678378 0.257215 Ca\n0.000000 0.000000 0.000000 Cu\n0.274117 0.274117 0.243753 As\n0.725884 0.725884 0.756248 As\n",
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{
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"created_at": "2022-09-04T14:38:50.291333Z",
"updated_at": "2022-09-04T14:38:50.291358Z",
"structure_string": "Sr1 Mg1 Si1\n1.0\n5.374925 -0.000000 0.000000\n-2.687463 4.654822 -0.000000\n0.000000 -0.000000 3.516312\nSr Mg Si\n1 1 1\ndirect\n0.666668 0.333333 0.000000 Sr\n0.000000 0.000000 0.000000 Mg\n0.333334 0.666667 0.000000 Si\n",
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{
"id": "jvasp-119208",
"created_at": "2022-09-04T14:38:50.291288Z",
"updated_at": "2022-09-04T14:38:50.291315Z",
"structure_string": "Ba2 Sr2 Pd2 F12\n1.0\n9.033410 -0.013633 0.000000\n-7.019542 5.685834 0.000000\n-0.000000 -0.000000 6.012476\nBa Sr Pd F\n2 2 2 12\ndirect\n0.336290 0.663709 0.500000 Ba\n0.836291 0.163710 -0.000000 Ba\n0.659918 0.340082 0.500000 Sr\n0.159918 0.840081 -0.000000 Sr\n0.004216 0.995782 0.500000 Pd\n0.504217 0.495783 -0.000000 Pd\n0.252637 0.077351 0.334510 F\n0.922649 0.747363 0.665491 F\n0.581308 0.742061 0.162164 F\n0.257939 0.418691 0.837836 F\n0.757939 0.918691 0.662165 F\n0.484682 -0.000359 0.748731 F\n0.000360 0.515318 0.251270 F\n0.752637 0.577351 0.165491 F\n0.984682 0.499641 0.751270 F\n0.500360 0.015318 0.248731 F\n0.081308 0.242061 0.337836 F\n0.422649 0.247363 0.834510 F\n",
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{
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"created_at": "2022-09-04T14:38:50.288321Z",
"updated_at": "2022-09-04T14:38:50.288350Z",
"structure_string": "Ca2 Y1 O3\n1.0\n0.000000 7.178831 2.397066\n2.395590 0.000000 2.397066\n2.395590 7.178831 0.000000\nCa Y O\n2 1 3\ndirect\n0.902918 0.566758 0.433242 Ca\n0.566757 0.902919 0.097081 Ca\n0.234866 0.234867 0.765133 Y\n0.399173 0.070523 0.929477 O\n0.070522 0.399174 0.600826 O\n0.734852 0.734854 0.265147 O\n",
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"spacegroup": 139
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{
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"created_at": "2022-09-04T14:38:50.287610Z",
"updated_at": "2022-09-04T14:38:50.287624Z",
"structure_string": "Ba1 Si1 Cl1\n1.0\n5.031846 1.742078 0.000000\n1.788826 5.976149 0.000000\n0.000000 0.000000 3.837480\nBa Si Cl\n1 1 1\ndirect\n0.119518 -0.213080 0.000000 Ba\n-0.151772 0.422037 0.000000 Si\n0.369410 0.162150 0.000000 Cl\n",
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]
}