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{
"id": "jvasp-15236",
"created_at": "2022-09-04T14:36:44.168132Z",
"updated_at": "2022-09-04T14:36:44.168156Z",
"structure_string": "Cr2 O4\n1.0\n1.426535 -2.470830 -0.000000\n1.426535 2.470830 0.000000\n-0.000000 -0.000000 10.570026\nCr O\n2 4\ndirect\n0.333331 0.666665 0.750000 Cr\n0.666665 0.333331 0.250000 Cr\n0.666665 0.333331 0.405952 O\n0.333331 0.666665 0.905952 O\n0.666665 0.333331 0.094049 O\n0.333331 0.666665 0.594049 O\n",
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{
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"structure_string": "Zn1 Sb2 Xe6 F24\n1.0\n8.446112 -0.017361 4.051304\n2.542827 8.054262 4.051304\n-0.023739 -0.017361 9.367460\nZn Sb Xe F\n1 2 6 24\ndirect\n0.000000 0.000000 0.000000 Zn\n0.253525 0.253525 0.253525 Sb\n0.746475 0.746475 0.746475 Sb\n0.786264 0.267649 0.693865 Xe\n0.693865 0.786264 0.267648 Xe\n0.213736 0.732351 0.306134 Xe\n0.306134 0.213736 0.732351 Xe\n0.267649 0.693865 0.786263 Xe\n0.732351 0.306135 0.213736 Xe\n0.871786 0.902012 0.615397 F\n0.615397 0.871786 0.902012 F\n0.097988 0.384602 0.128214 F\n0.627056 0.584729 0.872817 F\n0.117040 0.947482 0.780983 F\n0.384602 0.128214 0.097987 F\n0.780177 0.412933 0.459943 F\n0.415271 0.127183 0.372944 F\n0.219823 0.587067 0.540056 F\n0.902012 0.615398 0.871786 F\n0.219017 0.882960 0.052518 F\n0.459944 0.780177 0.412933 F\n0.540056 0.219823 0.587067 F\n0.780983 0.117040 0.947481 F\n0.412933 0.459943 0.780177 F\n0.127183 0.372944 0.415271 F\n0.584729 0.872817 0.627056 F\n0.128214 0.097988 0.384602 F\n0.372944 0.415271 0.127182 F\n0.882960 0.052518 0.219016 F\n0.872817 0.627056 0.584728 F\n0.052518 0.219016 0.882961 F\n0.947482 0.780984 0.117039 F\n0.587067 0.540057 0.219823 F\n",
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],
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"density": 4.035760419540174,
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"volume": 638.8470861768734,
"volume_molar": 11.658263869918127,
"formula_full": "Zn1 Sb2 Xe6 F24",
"formula_reduced": "ZnSb2(XeF4)6",
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{
"id": "jvasp-103685",
"created_at": "2022-09-04T14:36:44.171574Z",
"updated_at": "2022-09-04T14:36:44.171605Z",
"structure_string": "Sr1 Ca2 Si6\n1.0\n6.359369 0.007750 0.281636\n5.144315 3.738671 0.281636\n-0.047434 -0.015448 8.424188\nSr Ca Si\n1 2 6\ndirect\n0.500000 0.500000 0.000001 Sr\n0.170521 0.170520 0.667751 Ca\n0.829479 0.829479 0.332250 Ca\n0.918639 0.918638 0.742213 Si\n0.586961 0.586961 0.425118 Si\n0.247379 0.247379 0.085791 Si\n0.413039 0.413038 0.574883 Si\n0.081361 0.081361 0.257788 Si\n0.752621 0.752620 0.914211 Si\n",
"nsites": 9,
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"elements": [
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],
"chemical_system": "Ca-Si-Sr",
"density": 2.7919753409204295,
"density_atomic": 0.04499790851486083,
"volume": 200.00929592155813,
"volume_molar": 13.3831570372013,
"formula_full": "Sr1 Ca2 Si6",
"formula_reduced": "Sr(CaSi3)2",
"formula_anonymous": "AB2C6",
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"spacegroup": 12
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{
"id": "jvasp-103352",
"created_at": "2022-09-04T14:36:44.172876Z",
"updated_at": "2022-09-04T14:36:44.172901Z",
"structure_string": "Ce1 B2 Pd2 C1\n1.0\n3.635064 -0.002707 -4.752408\n-0.418891 3.610848 -4.752408\n0.002413 0.002707 5.983231\nCe B Pd C\n1 2 2 1\ndirect\n0.500000 0.500000 -0.000001 Ce\n0.137850 0.137850 -0.000000 B\n0.862149 0.862150 -0.000001 B\n0.749999 0.250000 0.499998 Pd\n0.249999 0.750001 0.500000 Pd\n0.000000 0.000000 0.000000 C\n",
"nsites": 6,
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"elements": [
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],
"chemical_system": "B-C-Ce-Pd",
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"volume": 78.62068443354136,
"volume_molar": 7.891080471772116,
"formula_full": "Ce1 B2 Pd2 C1",
"formula_reduced": "CeB2Pd2C",
"formula_anonymous": "ABC2D2",
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"spacegroup": 139
},
{
"id": "jvasp-18903",
"created_at": "2022-09-04T14:36:44.181402Z",
"updated_at": "2022-09-04T14:36:44.181429Z",
"structure_string": "Ba1 Bi2 O5\n1.0\n4.186884 0.000000 0.000000\n-0.000000 4.186884 0.000000\n-0.000000 -0.000000 9.466983\nBa Bi O\n1 2 5\ndirect\n0.000000 0.000000 0.500000 Ba\n0.500000 0.500000 0.223111 Bi\n0.500000 0.500000 0.776889 Bi\n0.000000 0.500000 0.310419 O\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.310419 O\n0.500000 0.000000 0.689580 O\n0.000000 0.500000 0.689580 O\n",
"nsites": 8,
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"elements": [
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"density": 6.356588637577835,
"density_atomic": 0.048205493400300704,
"volume": 165.95618954810027,
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"formula_full": "Ba1 Bi2 O5",
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"formula_anonymous": "AB2C5",
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},
{
"id": "jvasp-103982",
"created_at": "2022-09-04T14:36:44.183138Z",
"updated_at": "2022-09-04T14:36:44.183174Z",
"structure_string": "Cd1 H16 C10 O4\n1.0\n3.667005 0.045830 -0.242187\n-0.075379 4.249877 -0.100993\n-0.176729 -0.080424 15.235051\nCd H C O\n1 16 10 4\ndirect\n0.543400 0.668621 0.165894 Cd\n0.618081 0.908552 0.525852 H\n0.252097 0.409141 0.947053 H\n0.815881 0.567521 0.940698 H\n0.000960 0.440992 0.766327 H\n0.549653 0.483887 0.794159 H\n0.729204 0.430569 0.603047 H\n0.281036 0.434777 0.634970 H\n0.452250 0.401300 0.440156 H\n0.001034 0.362961 0.470216 H\n0.052328 0.946851 0.856619 H\n0.597640 0.996197 0.881864 H\n0.843304 0.928742 0.687645 H\n0.397852 0.948959 0.721032 H\n0.417728 0.862477 0.368206 H\n0.977998 0.812224 0.399779 H\n0.173848 0.897204 0.559771 H\n0.883489 0.233753 0.036215 C\n0.963170 0.342490 0.945500 C\n0.843189 0.125853 0.866760 C\n0.759081 0.306435 0.782091 C\n0.626782 0.095464 0.702913 C\n0.248465 0.229790 0.457957 C\n0.387237 0.059810 0.541236 C\n0.170901 0.994075 0.381414 C\n0.001122 0.107447 0.294204 C\n0.505948 0.276210 0.620290 C\n0.014611 0.414568 0.101934 O\n0.063195 0.928870 0.225778 O\n0.784243 0.336262 0.290557 O\n0.667995 0.007393 0.044516 O\n",
"nsites": 31,
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"elements": [
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],
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"density": 2.1880525838315386,
"density_atomic": 0.13065382901536843,
"volume": 237.26820892752832,
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"formula_full": "Cd1 H16 C10 O4",
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{
"id": "jvasp-101872",
"created_at": "2022-09-04T14:36:44.183217Z",
"updated_at": "2022-09-04T14:36:44.183241Z",
"structure_string": "Sn1 H6 C4 O4\n1.0\n4.761210 0.178116 -2.043871\n-1.240353 5.137026 -0.851810\n0.090228 -0.053408 6.020156\nSn H C O\n1 6 4 4\ndirect\n0.409761 0.688657 0.475061 Sn\n0.197624 0.302227 0.076746 H\n0.922270 0.479552 0.079208 H\n0.187520 0.602171 0.979751 H\n0.632076 0.775244 -0.029603 H\n0.897279 0.897816 0.870867 H\n0.621928 0.075146 0.873327 H\n0.143935 0.493479 0.103764 C\n0.675621 0.883893 0.846339 C\n0.061237 0.154986 0.515904 C\n0.758249 0.222344 0.434198 C\n0.062581 0.915563 0.484926 O\n0.277219 0.338223 0.609054 O\n0.542252 0.039125 0.341052 O\n0.756927 0.461770 0.465184 O\n",
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],
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"volume": 149.15540768870494,
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"formula_full": "Sn1 H6 C4 O4",
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"formula_anonymous": "AB4C4D6",
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{
"id": "jvasp-28640",
"created_at": "2022-09-04T14:36:44.183648Z",
"updated_at": "2022-09-04T14:36:44.183658Z",
"structure_string": "Te2 Mo1 W3 Se4 S2\n1.0\n3.348153 0.000002 -0.000007\n-1.674075 2.899466 0.000023\n-0.000078 0.000289 39.534047\nTe Mo W Se S\n2 1 3 4 2\ndirect\n0.666706 0.333413 0.421201 Te\n0.666717 0.333435 0.517862 Te\n0.333371 0.666745 0.093919 Mo\n0.333390 0.666783 0.469530 W\n0.666644 0.333291 0.281008 W\n0.666631 0.333262 0.658463 W\n0.333281 0.666567 0.323339 Se\n0.333313 0.666631 0.700736 Se\n0.333286 0.666574 0.238614 Se\n0.333315 0.666635 0.616143 Se\n0.666658 0.333318 0.055633 S\n0.666674 0.333350 0.132299 S\n",
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"formula_full": "Te2 Mo1 W3 Se4 S2",
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"structure_string": "Yb1 Tm2 Se4\n1.0\n4.065590 0.000000 0.000000\n-0.000000 6.597651 2.145510\n-0.000000 0.015703 7.096664\nYb Tm Se\n1 2 4\ndirect\n0.000000 0.500000 0.500000 Yb\n0.000000 0.000000 0.000000 Tm\n0.500000 0.500000 0.000000 Tm\n0.500000 0.758567 0.243701 Se\n0.000000 0.256245 0.235141 Se\n0.500000 0.241432 0.756298 Se\n0.000000 0.743755 0.764858 Se\n",
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{
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"created_at": "2022-09-04T14:36:44.193319Z",
"updated_at": "2022-09-04T14:36:44.193344Z",
"structure_string": "Pb2 S2\n1.0\n3.001894 3.001943 -0.017179\n3.001894 -3.001943 -0.017179\n-0.033560 -0.000000 -5.934281\nPb S\n2 2\ndirect\n0.249849 0.249849 0.750002 Pb\n0.750150 0.750150 0.249999 Pb\n0.749891 0.749891 0.749983 S\n0.250108 0.250108 0.250017 S\n",
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{
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"structure_string": "Na4 Be4 O6\n1.0\n0.000000 4.938602 0.009871\n5.256943 0.000000 0.000000\n0.000000 -2.108996 -4.924673\nNa Be O\n4 4 6\ndirect\n0.812351 0.374976 0.071671 Na\n0.812350 0.125024 0.571670 Na\n0.187648 0.874976 0.428329 Na\n0.187648 0.625023 0.928329 Na\n0.668539 0.602404 0.428779 Be\n0.331460 0.102404 0.071221 Be\n0.668538 0.897596 0.928779 Be\n0.331459 0.397596 0.571221 Be\n-0.000001 0.500000 0.500000 O\n0.000000 0.000000 0.000000 O\n0.588839 0.852785 0.207614 O\n0.411160 0.352786 0.292386 O\n0.588839 0.647214 0.707614 O\n0.411159 0.147214 0.792385 O\n",
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"formula_full": "Na4 Be4 O6",
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{
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"created_at": "2022-09-04T14:36:44.202327Z",
"updated_at": "2022-09-04T14:36:44.202359Z",
"structure_string": "Fe1 Si1 Ru2\n1.0\n3.619704 0.000000 2.089837\n1.206568 3.412690 2.089837\n0.000000 0.000000 4.179675\nFe Si Ru\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500000 Si\n0.250000 0.250000 0.250000 Ru\n0.750000 0.750000 0.750000 Ru\n",
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}
]
}