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{
"id": "jvasp-119043",
"created_at": "2022-09-04T14:38:48.437312Z",
"updated_at": "2022-09-04T14:38:48.437322Z",
"structure_string": "Ce6 Ir18\n1.0\n5.340406 -0.000000 0.000000\n-2.670204 4.624927 0.000000\n0.000000 0.000000 17.708889\nCe Ir\n6 18\ndirect\n0.333334 0.666667 0.957779 Ce\n0.666667 0.333334 0.042221 Ce\n0.666667 0.333334 0.457779 Ce\n0.333334 0.666667 0.542221 Ce\n0.333334 0.666667 0.750000 Ce\n0.666667 0.333334 0.250000 Ce\n0.000000 0.000000 0.750000 Ir\n0.000000 0.000000 0.250000 Ir\n0.666667 0.333334 0.750000 Ir\n0.333334 0.666667 0.250000 Ir\n0.664610 0.832305 0.126258 Ir\n0.167696 0.335392 0.126258 Ir\n0.167696 0.832305 0.126258 Ir\n0.335392 0.167695 0.873742 Ir\n0.335392 0.167695 0.626258 Ir\n0.832305 0.167695 0.873742 Ir\n0.000000 0.000000 0.500000 Ir\n0.832306 0.664609 0.626258 Ir\n0.832305 0.167695 0.626258 Ir\n0.664610 0.832305 0.373742 Ir\n0.167696 0.335392 0.373742 Ir\n0.167696 0.832305 0.373742 Ir\n0.832306 0.664609 0.873742 Ir\n0.000000 0.000000 0.000000 Ir\n",
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{
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"structure_string": "Cd4 I8\n1.0\n4.285445 -0.000000 -0.000000\n-2.142723 3.711305 0.000000\n-0.000000 0.000000 27.508795\nCd I\n4 8\ndirect\n0.333333 0.666666 0.750033 Cd\n0.333333 0.666666 -0.000061 Cd\n0.666668 0.333333 0.250033 Cd\n0.666668 0.333333 0.499938 Cd\n0.333333 0.666666 0.187006 I\n0.000000 0.000000 0.813082 I\n0.000000 0.000000 0.063014 I\n0.666668 0.333333 0.936927 I\n0.666668 0.333333 0.687006 I\n0.000000 0.000000 0.313083 I\n0.333333 0.666666 0.436926 I\n0.000000 0.000000 0.563014 I\n",
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{
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"created_at": "2022-09-04T14:37:52.301030Z",
"updated_at": "2022-09-04T14:37:52.301049Z",
"structure_string": "Cd4 I8\n1.0\n4.284840 0.000000 -0.000000\n-2.142421 3.710781 0.000000\n-0.000000 0.000000 27.518151\nCd I\n4 8\ndirect\n0.333333 0.666667 0.062500 Cd\n0.000000 0.000000 0.812452 Cd\n0.666667 0.333333 0.312548 Cd\n0.333333 0.666667 0.562500 Cd\n0.333333 0.666667 0.375557 I\n0.000000 0.000000 0.499464 I\n0.333333 0.666667 0.749442 I\n0.666667 0.333333 0.625536 I\n0.666667 0.333333 0.875510 I\n0.000000 0.000000 -0.000530 I\n0.000000 0.000000 0.249490 I\n0.666667 0.333333 0.125530 I\n",
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{
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"created_at": "2022-09-04T14:36:45.239610Z",
"updated_at": "2022-09-04T14:36:45.239629Z",
"structure_string": "Th4 I8\n1.0\n3.962336 0.000000 0.000000\n-1.981168 3.431484 0.000000\n-0.000000 -0.000000 32.193689\nTh I\n4 8\ndirect\n0.666667 0.333333 0.750000 Th\n0.333333 0.666666 0.250000 Th\n0.000000 0.000000 0.500000 Th\n0.000000 0.000000 0.000000 Th\n0.333333 0.666666 0.428683 I\n0.666667 0.333333 0.928683 I\n0.666667 0.333333 0.571317 I\n0.333333 0.666666 0.071317 I\n0.000000 0.000000 0.179421 I\n0.000000 0.000000 0.679421 I\n0.000000 0.000000 0.820579 I\n0.000000 0.000000 0.320579 I\n",
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{
"id": "jvasp-59848",
"created_at": "2022-09-04T14:38:33.432685Z",
"updated_at": "2022-09-04T14:38:33.432699Z",
"structure_string": "Y2 Cr6 Se4 Cl2 O16\n1.0\n6.496835 0.000000 0.000000\n0.000000 7.004044 0.000000\n0.000000 0.000000 9.619688\nY Cr Se Cl O\n2 6 4 2 16\ndirect\n0.000000 0.731547 0.500000 Y\n0.500000 0.268452 0.000000 Y\n0.250000 0.000000 0.250000 Cr\n0.250000 0.000000 0.750000 Cr\n0.749999 0.000000 0.250000 Cr\n0.500000 0.789738 0.000000 Cr\n0.000000 0.210261 0.500000 Cr\n0.749999 0.000000 0.750000 Cr\n0.000000 0.415986 0.816883 Se\n0.500000 0.584014 0.683117 Se\n0.500000 0.584014 0.316883 Se\n0.000000 0.415986 0.183117 Se\n0.000000 0.852002 0.000000 Cl\n0.500000 0.147998 0.500000 Cl\n0.708557 0.738312 0.659250 O\n0.291442 0.738312 0.659250 O\n0.208558 0.261687 0.159250 O\n0.500000 -0.001450 0.863874 O\n0.000000 0.001450 0.636126 O\n0.791442 0.261687 0.159250 O\n0.708557 0.738312 0.340750 O\n0.000000 0.001450 0.363874 O\n0.791442 0.261687 0.840751 O\n0.208558 0.261687 0.840751 O\n0.291442 0.738312 0.340750 O\n0.500000 0.567459 0.865318 O\n0.000000 0.432540 0.365318 O\n0.500000 0.567459 0.134682 O\n0.500000 -0.001450 0.136126 O\n0.000000 0.432540 0.634683 O\n",
"nsites": 30,
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"density_atomic": 0.06853454996463215,
"volume": 437.7354198062402,
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"formula_full": "Y2 Cr6 Se4 Cl2 O16",
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{
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"created_at": "2022-09-04T14:38:11.881911Z",
"updated_at": "2022-09-04T14:38:11.881921Z",
"structure_string": "Ba6 Ca2\n1.0\n8.512294 0.000000 0.000000\n-4.256147 7.371863 0.000000\n-0.000000 -0.000000 6.976221\nBa Ca\n6 2\ndirect\n0.168360 0.336719 0.250000 Ba\n0.663280 0.831640 0.250000 Ba\n0.168360 0.831640 0.250000 Ba\n0.831639 0.663281 0.750000 Ba\n0.336719 0.168360 0.750000 Ba\n0.831639 0.168360 0.750000 Ba\n0.333333 0.666666 0.750000 Ca\n0.666666 0.333333 0.250000 Ca\n",
"nsites": 8,
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"density_atomic": 0.01827451611354943,
"volume": 437.7680891954503,
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"formula_full": "Ba6 Ca2",
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"spacegroup": 194
},
{
"id": "jvasp-21480",
"created_at": "2022-09-04T14:38:34.632370Z",
"updated_at": "2022-09-04T14:38:34.632386Z",
"structure_string": "Y12 Pt4\n1.0\n6.490606 0.000000 0.000000\n0.000000 7.053932 0.000000\n0.000000 0.000000 9.561614\nY Pt\n12 4\ndirect\n0.131306 0.025240 0.250000 Y\n0.631307 0.474760 0.750000 Y\n0.368694 0.525240 0.250000 Y\n0.868694 0.974760 0.750000 Y\n0.678849 0.180173 0.060463 Y\n0.178849 0.319827 0.939537 Y\n0.821152 0.680173 0.439537 Y\n0.321152 0.819827 0.560463 Y\n0.321152 0.819827 0.939537 Y\n0.821152 0.680173 0.060463 Y\n0.178849 0.319827 0.560463 Y\n0.678849 0.180173 0.439537 Y\n0.949741 0.387730 0.250000 Pt\n0.449741 0.112270 0.750000 Pt\n0.550260 0.887730 0.250000 Pt\n0.050260 0.612269 0.750000 Pt\n",
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{
"id": "jvasp-110704",
"created_at": "2022-09-04T14:38:37.418580Z",
"updated_at": "2022-09-04T14:38:37.418608Z",
"structure_string": "Rb2 Ag1 Bi1 I6\n1.0\n7.381539 -0.000000 4.261733\n2.460513 6.959381 4.261733\n-0.000000 -0.000000 8.523467\nRb Ag Bi I\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Ag\n0.000000 0.000000 0.000000 Bi\n0.745277 0.254723 0.254722 I\n0.254723 0.254723 0.745277 I\n0.254723 0.745277 0.745277 I\n0.254723 0.745277 0.254723 I\n0.745277 0.254723 0.745277 I\n0.745277 0.745277 0.254722 I\n",
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{
"id": "jvasp-45400",
"created_at": "2022-09-04T14:37:05.940805Z",
"updated_at": "2022-09-04T14:37:05.940823Z",
"structure_string": "Ca4 P4 S12\n1.0\n0.000000 6.548404 0.002718\n7.283498 0.000000 0.000000\n0.000000 -6.192883 -9.184805\nCa P S\n4 4 12\ndirect\n0.712639 0.618612 0.752767 Ca\n0.287362 0.118611 0.747234 Ca\n0.287361 0.381389 0.247234 Ca\n0.712639 0.881389 0.252766 Ca\n0.363467 0.609857 0.933312 P\n0.636533 0.109857 0.566689 P\n0.636533 0.390144 0.066689 P\n0.363467 0.890144 0.433311 P\n0.778282 0.304504 0.952618 S\n0.221719 0.804504 0.547383 S\n0.113913 0.493018 0.737748 S\n0.886088 0.993018 0.762252 S\n0.886087 0.506983 0.262252 S\n0.416640 0.190965 0.066347 S\n0.583361 0.809035 0.933653 S\n0.416640 0.309035 0.566348 S\n0.778281 0.195496 0.452618 S\n0.583360 0.690965 0.433653 S\n0.113913 0.006982 0.237748 S\n0.221718 0.695496 0.047382 S\n",
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{
"id": "jvasp-11423",
"created_at": "2022-09-04T14:36:33.220564Z",
"updated_at": "2022-09-04T14:36:33.220582Z",
"structure_string": "Rb2 Sm4 Cu2 Se8\n1.0\n4.189278 -0.000000 -0.000000\n-2.094638 7.196648 0.000000\n0.000000 -0.000000 14.526477\nRb Sm Cu Se\n2 4 2 8\ndirect\n0.109910 0.219821 0.750000 Rb\n0.890090 0.780179 0.250000 Rb\n0.634367 0.268734 0.063354 Sm\n0.365633 0.731266 0.936647 Sm\n0.634367 0.268734 0.436647 Sm\n0.365633 0.731266 0.563354 Sm\n0.838704 0.677408 0.750000 Cu\n0.161296 0.322592 0.250000 Cu\n0.568043 0.136086 0.250000 Se\n0.431957 0.863914 0.750000 Se\n0.264028 0.528056 0.112255 Se\n0.735972 0.471944 0.887746 Se\n0.000000 0.000000 0.500000 Se\n0.000000 0.000000 0.000000 Se\n0.264028 0.528056 0.387745 Se\n0.735972 0.471944 0.612255 Se\n",
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{
"id": "jvasp-12502",
"created_at": "2022-09-04T14:37:33.540861Z",
"updated_at": "2022-09-04T14:37:33.540897Z",
"structure_string": "Pr4 Br10\n1.0\n0.000000 7.799940 -0.314329\n4.189085 0.000000 0.000000\n0.000000 -0.202861 -13.396699\nPr Br\n4 10\ndirect\n0.072620 0.750001 0.160759 Pr\n0.927380 0.250000 0.839241 Pr\n0.573272 0.750001 0.658588 Pr\n0.426728 0.250000 0.341412 Pr\n0.672988 0.750001 0.270207 Br\n0.327012 0.250000 0.729793 Br\n0.153862 0.750001 0.931465 Br\n0.846138 0.250000 0.068535 Br\n0.694912 0.250000 0.509771 Br\n0.305088 0.750001 0.490229 Br\n0.044779 0.250000 0.323815 Br\n0.955222 0.750001 0.676185 Br\n0.351052 0.250000 0.120378 Br\n0.648948 0.750001 0.879622 Br\n",
"nsites": 14,
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"volume": 437.99905468670215,
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"formula_full": "Pr4 Br10",
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"spacegroup": 11
},
{
"id": "jvasp-31842",
"created_at": "2022-09-04T14:38:07.382936Z",
"updated_at": "2022-09-04T14:38:07.382946Z",
"structure_string": "Ti2 S2 Cl12 O2\n1.0\n6.135858 0.030862 -0.160616\n-2.965276 6.602183 -2.308994\n-0.025999 0.049465 10.771080\nTi S Cl O\n2 2 12 2\ndirect\n0.928971 0.761349 0.854321 Ti\n0.071028 0.238651 0.145679 Ti\n0.363227 0.013561 0.304197 S\n0.636772 0.986439 0.695803 S\n0.181388 0.672759 0.941732 Cl\n0.956926 0.188159 0.668426 Cl\n0.818611 0.327241 0.058268 Cl\n0.207698 0.118356 0.934734 Cl\n0.041461 0.724559 0.655246 Cl\n0.403793 0.522343 0.195831 Cl\n0.545576 0.767284 0.507403 Cl\n0.792302 0.881644 0.065266 Cl\n0.454423 0.232716 0.492597 Cl\n0.043073 0.811840 0.331573 Cl\n0.596206 0.477657 0.804169 Cl\n0.958539 0.275441 0.344754 Cl\n0.693437 0.896848 0.788563 O\n0.306563 0.103152 0.211437 O\n",
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"formula_full": "Ti2 S2 Cl12 O2",
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}
]
}