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{
"id": "jvasp-56763",
"created_at": "2022-09-04T14:37:08.851801Z",
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"structure_string": "Tl4 Sb4 Se8\n1.0\n0.000000 9.241932 -0.000320\n4.146437 0.000000 0.000000\n0.000000 -4.312454 -12.090889\nTl Sb Se\n4 4 8\ndirect\n0.682783 0.246627 0.138784 Tl\n0.055335 0.241412 0.359360 Tl\n0.317218 0.746627 0.861216 Tl\n0.944665 0.741412 0.640640 Tl\n0.184854 0.246990 0.110255 Sb\n0.815146 0.746991 0.889745 Sb\n0.580272 0.240004 0.388891 Sb\n0.419728 0.740005 0.611109 Sb\n0.061025 0.245971 0.893471 Se\n0.345384 0.742199 0.393826 Se\n0.654616 0.242199 0.606174 Se\n0.790368 0.742180 0.388804 Se\n0.392857 0.746318 0.118559 Se\n0.209632 0.242179 0.611196 Se\n0.938975 0.745972 0.106529 Se\n0.607143 0.246318 0.881441 Se\n",
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{
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"structure_string": "Li4 Ti4 S8\n1.0\n-5.016775 5.016775 0.000000\n5.016775 -0.000000 5.016780\n5.016775 5.016775 -0.000000\nLi Ti S\n4 4 8\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.000000 Li\n-0.000000 0.500000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.500000 0.000000 0.000000 Ti\n0.500000 0.000000 0.500000 Ti\n0.500000 0.500000 0.500001 Ti\n-0.000000 0.500000 0.500001 Ti\n0.747427 0.005148 0.747427 S\n0.747426 0.494852 0.257723 S\n0.747426 0.494852 0.747427 S\n0.257723 0.005148 0.747427 S\n0.252574 0.505148 0.252575 S\n0.742278 0.994852 0.252575 S\n0.252574 0.994852 0.252575 S\n0.252574 0.505148 0.742278 S\n",
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{
"id": "jvasp-10115",
"created_at": "2022-09-04T14:37:31.723141Z",
"updated_at": "2022-09-04T14:37:31.723161Z",
"structure_string": "Cd8 As8\n1.0\n6.126778 -0.000000 0.000000\n0.000000 7.912642 0.000000\n0.000000 0.000000 8.131887\nCd As\n8 8\ndirect\n0.050256 0.631958 0.861689 Cd\n0.550256 0.868042 0.138311 Cd\n0.949744 0.131958 0.638311 Cd\n0.449744 0.368042 0.361689 Cd\n0.949744 0.368042 0.138311 Cd\n0.449744 0.131958 0.861689 Cd\n0.050256 0.868042 0.361689 Cd\n0.550256 0.631958 0.638311 Cd\n0.633133 0.065382 0.403619 As\n0.133133 0.434617 0.596381 As\n0.366867 0.565382 0.096381 As\n0.866868 0.934617 0.903619 As\n0.366867 0.934617 0.596381 As\n0.866868 0.565382 0.403619 As\n0.633133 0.434617 0.903619 As\n0.133133 0.065382 0.096381 As\n",
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{
"id": "jvasp-10568",
"created_at": "2022-09-04T14:37:19.043483Z",
"updated_at": "2022-09-04T14:37:19.043493Z",
"structure_string": "Ba6 B2 As2 O6\n1.0\n2.787725 -4.828481 0.000000\n2.787725 4.828481 -0.000000\n0.000000 -0.000000 13.845763\nBa B As O\n6 2 2 6\ndirect\n0.333332 0.666666 0.600626 Ba\n0.000000 0.000000 0.750000 Ba\n0.000000 0.000000 0.250000 Ba\n0.666666 0.333332 0.100626 Ba\n0.666666 0.333332 0.399374 Ba\n0.333332 0.666666 0.899374 Ba\n0.666666 0.333332 0.750000 B\n0.333332 0.666666 0.250000 B\n0.000000 0.000000 0.000000 As\n0.000000 0.000000 0.500000 As\n0.044197 0.522098 0.250000 O\n0.522098 0.477900 0.750000 O\n0.955801 0.477900 0.750000 O\n0.477900 0.955801 0.250000 O\n0.477900 0.522098 0.250000 O\n0.522098 0.044197 0.750000 O\n",
"nsites": 16,
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"formula_full": "Ba6 B2 As2 O6",
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{
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"created_at": "2022-09-04T14:37:19.030404Z",
"updated_at": "2022-09-04T14:37:19.030425Z",
"structure_string": "Xe4 O12\n1.0\n5.277570 0.000000 0.000000\n0.000000 5.997962 0.000000\n0.000000 0.000000 7.754586\nXe O\n4 12\ndirect\n0.769868 0.443090 0.336033 Xe\n0.230132 0.943089 0.163967 Xe\n0.730132 0.556910 0.836033 Xe\n0.269868 0.056910 0.663968 Xe\n0.418427 0.191252 0.085496 O\n0.612369 0.646880 0.067624 O\n0.918427 0.308748 0.914505 O\n0.591253 0.951163 0.746711 O\n0.091253 0.548837 0.253289 O\n0.387631 0.146880 0.432376 O\n0.581573 0.691252 0.414504 O\n0.408747 0.451163 0.753290 O\n0.887631 0.353120 0.567625 O\n0.908748 0.048837 0.246711 O\n0.081573 0.808748 0.585496 O\n0.112369 0.853119 0.932376 O\n",
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},
{
"id": "jvasp-10321",
"created_at": "2022-09-04T14:37:19.011437Z",
"updated_at": "2022-09-04T14:37:19.011454Z",
"structure_string": "Ti4 Zn2 O10\n1.0\n3.664573 -0.000308 0.000000\n-1.832709 5.052091 0.000000\n0.000000 0.000000 11.728026\nTi Zn O\n4 2 10\ndirect\n0.207619 0.415273 0.599002 Ti\n0.792380 0.584727 0.400998 Ti\n0.792380 0.584727 0.099002 Ti\n0.207619 0.415273 0.900999 Ti\n0.908977 0.817727 0.750000 Zn\n0.091023 0.182273 0.250000 Zn\n0.697887 0.395783 0.250000 O\n0.302112 0.604217 0.750000 O\n0.234930 0.469877 0.073204 O\n0.765070 0.530123 0.926796 O\n0.765070 0.530123 0.573204 O\n0.234930 0.469877 0.426795 O\n0.042655 0.085473 0.629455 O\n0.957344 0.914525 0.370545 O\n0.042655 0.085473 0.870545 O\n0.957344 0.914525 0.129456 O\n",
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"volume": 217.12319474724504,
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"formula_full": "Ti4 Zn2 O10",
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"formula_anonymous": "AB2C5",
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"spacegroup": 63
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{
"id": "jvasp-50894",
"created_at": "2022-09-04T14:37:08.983032Z",
"updated_at": "2022-09-04T14:37:08.983053Z",
"structure_string": "Ho4 Ti2 O10\n1.0\n5.866088 2.620344 -0.056044\n-5.866088 2.620344 0.056044\n-2.982340 0.000000 6.825743\nHo Ti O\n4 2 10\ndirect\n0.339139 0.623508 0.733832 Ho\n0.376491 0.660859 0.233832 Ho\n0.623508 0.339139 0.766168 Ho\n0.660859 0.376491 0.266168 Ho\n-0.000000 0.000000 0.500000 Ti\n0.000000 0.000000 0.000000 Ti\n0.009347 0.673189 0.636727 O\n0.326809 0.990651 0.136727 O\n0.609841 0.759468 0.537091 O\n0.162460 0.162460 0.750000 O\n0.759468 0.609841 0.962908 O\n0.240531 0.390157 0.037091 O\n0.837539 0.837539 0.250000 O\n0.390157 0.240531 0.462908 O\n0.673189 0.009347 0.863272 O\n0.990651 0.326810 0.363272 O\n",
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"spacegroup": 15
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{
"id": "jvasp-54642",
"created_at": "2022-09-04T14:37:09.010896Z",
"updated_at": "2022-09-04T14:37:09.010916Z",
"structure_string": "Tb12 Ni4\n1.0\n6.275412 -0.000000 0.000000\n0.000000 6.807285 0.000000\n0.000000 0.000000 9.561384\nTb Ni\n12 4\ndirect\n0.141447 0.031423 0.250000 Tb\n0.641447 0.468577 0.750000 Tb\n0.323913 0.820907 0.565036 Tb\n0.676087 0.179092 0.434963 Tb\n0.358553 0.531422 0.250000 Tb\n0.858553 0.968577 0.750000 Tb\n0.823912 0.679091 0.065036 Tb\n0.676087 0.179092 0.065036 Tb\n0.323913 0.820907 0.934963 Tb\n0.823912 0.679091 0.434963 Tb\n0.176087 0.320908 0.934963 Tb\n0.176087 0.320908 0.565036 Tb\n0.560396 0.888995 0.250000 Ni\n0.060396 0.611004 0.750000 Ni\n0.439603 0.111004 0.750000 Ni\n0.939603 0.388995 0.250000 Ni\n",
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{
"id": "jvasp-52334",
"created_at": "2022-09-04T14:37:09.021180Z",
"updated_at": "2022-09-04T14:37:09.021201Z",
"structure_string": "Sb6 O8 F2\n1.0\n0.000000 5.504169 -0.263535\n5.134264 0.000000 0.000000\n0.000000 0.053430 -9.350769\nSb O F\n6 8 2\ndirect\n0.146049 0.720433 0.814976 Sb\n0.646049 0.279566 0.814977 Sb\n0.250000 0.197159 0.500000 Sb\n0.750000 0.802840 0.500000 Sb\n0.353951 0.720433 0.185024 Sb\n0.853951 0.279566 0.185024 Sb\n0.462103 0.574779 0.734236 O\n0.962103 0.425220 0.734236 O\n0.078822 0.904326 0.619579 O\n0.578822 0.095673 0.619579 O\n0.421178 0.904326 0.380422 O\n0.921179 0.095673 0.380422 O\n0.037897 0.574779 0.265764 O\n0.537897 0.425220 0.265765 O\n0.250000 0.415850 0.000000 F\n0.750000 0.584149 0.000000 F\n",
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{
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"created_at": "2022-09-04T14:37:31.656448Z",
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"structure_string": "Lu8 Al8\n1.0\n5.506175 0.000000 0.000000\n0.000000 5.749018 0.000000\n0.000000 0.000000 11.179928\nLu Al\n8 8\ndirect\n0.250000 0.394610 0.330047 Lu\n0.749999 0.605391 0.669953 Lu\n0.749999 0.394610 0.169953 Lu\n0.250000 0.605391 0.830047 Lu\n0.250000 0.158198 0.018045 Lu\n0.749999 0.841803 0.981955 Lu\n0.749999 0.158198 0.481955 Lu\n0.250000 0.841803 0.518045 Lu\n0.000000 0.930006 0.250000 Al\n0.500000 0.069994 0.750000 Al\n0.000000 0.069994 0.750000 Al\n0.500000 0.930006 0.250000 Al\n0.250000 0.655370 0.095506 Al\n0.749999 0.344631 0.904494 Al\n0.749999 0.655370 0.404494 Al\n0.250000 0.344631 0.595506 Al\n",
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{
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"created_at": "2022-09-04T14:37:09.057001Z",
"updated_at": "2022-09-04T14:37:09.057021Z",
"structure_string": "Mg2 Fe2 P2 O10\n1.0\n5.325459 0.040586 -0.008478\n-1.033583 5.232879 0.047639\n-1.777667 -2.123690 6.279611\nMg Fe P O\n2 2 2 10\ndirect\n0.384875 0.238426 0.809213 Mg\n0.757121 0.887788 0.319070 Mg\n-0.003263 0.508671 0.510273 Fe\n0.014689 0.484239 0.011628 Fe\n0.637361 0.827079 0.756097 P\n0.342970 0.130639 0.256960 P\n0.657682 0.604375 0.863165 O\n0.803642 0.809671 0.601803 O\n0.308613 0.284845 0.092218 O\n0.127104 0.154879 0.369545 O\n0.631622 0.233137 0.422997 O\n0.336265 0.835550 0.149080 O\n0.339865 0.816513 0.637082 O\n0.730080 0.109364 0.923992 O\n0.914770 0.579348 0.258609 O\n0.084591 0.414227 0.751135 O\n",
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"volume": 175.69824123632296,
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"formula_full": "Mg2 Fe2 P2 O10",
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"spacegroup": 1
},
{
"id": "jvasp-12966",
"created_at": "2022-09-04T14:37:09.079041Z",
"updated_at": "2022-09-04T14:37:09.079061Z",
"structure_string": "Tl10 Se4 Br2\n1.0\n7.609811 -0.000000 -4.244614\n-2.367568 7.232140 -4.244614\n0.033902 0.046769 9.004580\nTl Se Br\n10 4 2\ndirect\n0.207106 0.002298 0.709404 Tl\n0.002297 0.502298 0.709404 Tl\n0.707106 0.207106 0.709404 Tl\n-0.002298 0.497703 0.290597 Tl\n0.502297 0.707106 0.709404 Tl\n0.792894 -0.002298 0.290597 Tl\n0.497702 0.292894 0.290597 Tl\n0.292894 0.792894 0.290597 Tl\n0.500000 0.500000 0.000000 Tl\n0.000000 0.000000 0.000000 Tl\n0.657360 0.157360 0.000000 Se\n0.842640 0.657360 0.000001 Se\n0.157360 0.342640 0.000000 Se\n0.342640 0.842640 0.000000 Se\n0.750000 0.750000 0.500001 Br\n0.250000 0.250000 0.500000 Br\n",
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}
]
}