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{
"id": "jvasp-58167",
"created_at": "2022-09-04T14:36:31.221155Z",
"updated_at": "2022-09-04T14:36:31.221182Z",
"structure_string": "Mg4 Sn2 Ir2 O12\n1.0\n0.000000 5.278839 0.002659\n5.381170 0.000000 0.000000\n0.000000 -5.261142 -7.687008\nMg Sn Ir O\n4 2 2 12\ndirect\n0.250141 0.045138 0.254484 Mg\n0.749859 0.545138 0.245516 Mg\n0.250142 0.454862 0.754484 Mg\n0.749859 0.954862 0.745516 Mg\n0.000000 0.500000 0.000000 Sn\n0.000000 0.000000 0.500000 Sn\n0.500000 0.500000 0.500000 Ir\n0.500000 0.000000 -0.000000 Ir\n0.748098 0.171493 0.924399 O\n0.596941 0.675504 0.933653 O\n0.251903 0.671493 0.575601 O\n0.878143 0.912302 0.245475 O\n0.121857 0.087698 0.754525 O\n0.251902 0.828507 0.075601 O\n0.403060 0.324496 0.066347 O\n0.596940 0.824496 0.433653 O\n0.403060 0.175504 0.566347 O\n0.878143 0.587698 0.745475 O\n0.748098 0.328507 0.424399 O\n0.121857 0.412302 0.254525 O\n",
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{
"id": "jvasp-101868",
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"updated_at": "2022-09-04T14:36:48.247754Z",
"structure_string": "Sn1 H16 C9 O4\n1.0\n4.794270 -0.008918 -0.437245\n-1.013013 6.433339 -1.818513\n0.075948 0.256275 8.912866\nSn H C O\n1 16 9 4\ndirect\n0.294381 0.357413 0.627663 Sn\n0.676262 0.715791 0.998110 H\n0.016927 0.678448 0.677513 H\n0.223159 0.941913 0.526873 H\n0.036603 0.049521 0.388950 H\n0.891424 0.030161 0.566272 H\n0.895759 0.888202 0.156403 H\n0.161027 0.647119 0.862797 H\n0.385416 0.768978 0.747177 H\n0.484926 0.871842 0.320760 H\n0.868136 0.644597 0.329554 H\n0.670493 0.455773 0.174587 H\n0.906921 0.219369 0.018847 H\n0.801347 0.994114 0.873456 H\n0.327136 -0.031877 0.016260 H\n0.541785 0.135938 0.177346 H\n0.291619 0.677820 0.163807 H\n0.548308 0.018542 0.067935 C\n0.715758 0.113507 0.957532 C\n0.651322 0.583840 0.275087 C\n0.507448 0.745982 0.219243 C\n0.549798 0.224066 0.861878 C\n0.493468 0.491901 0.386980 C\n0.203492 0.652278 0.744847 C\n0.085049 0.054784 0.512213 C\n0.672655 0.837169 0.106420 C\n0.636727 0.436791 0.496542 O\n0.666393 0.283481 0.750040 O\n0.300402 0.252187 0.880837 O\n0.228616 0.469057 0.380008 O\n",
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],
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"density_atomic": 0.10815364131293553,
"volume": 277.38317116107953,
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"formula_full": "Sn1 H16 C9 O4",
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"formula_anonymous": "AB4C9D16",
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"spacegroup": 1
},
{
"id": "jvasp-107869",
"created_at": "2022-09-04T14:36:37.836375Z",
"updated_at": "2022-09-04T14:36:37.836398Z",
"structure_string": "Rb2 In1 Ga1 I6\n1.0\n7.326347 -0.000000 4.229869\n2.442116 6.907347 4.229869\n-0.000000 -0.000000 8.459737\nRb In Ga I\n2 1 1 6\ndirect\n0.750001 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 In\n0.000000 0.000000 0.000000 Ga\n0.747406 0.252594 0.252594 I\n0.252594 0.252594 0.747406 I\n0.252595 0.747406 0.747406 I\n0.252595 0.747406 0.252594 I\n0.747406 0.252594 0.747406 I\n0.747406 0.747406 0.252594 I\n",
"nsites": 10,
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"elements": [
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"density": 4.332205986464284,
"density_atomic": 0.02335846931225121,
"volume": 428.11024413980465,
"volume_molar": 25.781401510078688,
"formula_full": "Rb2 In1 Ga1 I6",
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"formula_anonymous": "ABC2D6",
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},
{
"id": "jvasp-105658",
"created_at": "2022-09-04T14:36:19.923204Z",
"updated_at": "2022-09-04T14:36:19.923243Z",
"structure_string": "Rb2 Sc1 Ag1 Cl6\n1.0\n6.327414 0.000000 3.653133\n2.109138 5.965543 3.653133\n0.000000 0.000000 7.306268\nRb Sc Ag Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Sc\n0.500000 0.500000 0.500000 Ag\n0.759842 0.240158 0.240158 Cl\n0.240158 0.240158 0.759842 Cl\n0.240158 0.759842 0.759842 Cl\n0.240158 0.759842 0.240157 Cl\n0.759842 0.240158 0.759842 Cl\n0.759842 0.759842 0.240157 Cl\n",
"nsites": 10,
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],
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"formula_full": "Rb2 Sc1 Ag1 Cl6",
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{
"id": "jvasp-102898",
"created_at": "2022-09-04T14:36:37.823030Z",
"updated_at": "2022-09-04T14:36:37.823053Z",
"structure_string": "Rb2 Nd1 Au1 Cl6\n1.0\n6.629192 -0.000000 3.827366\n2.209731 6.250063 3.827366\n0.000000 -0.000000 7.654732\nRb Nd Au Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750001 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Nd\n0.500000 0.500000 0.500001 Au\n0.749747 0.250253 0.250253 Cl\n0.250253 0.250253 0.749747 Cl\n0.250253 0.749747 0.749748 Cl\n0.250253 0.749747 0.250253 Cl\n0.749747 0.250253 0.749748 Cl\n0.749747 0.749747 0.250254 Cl\n",
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],
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"formula_full": "Rb2 Nd1 Au1 Cl6",
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"formula_anonymous": "ABC2D6",
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},
{
"id": "jvasp-52941",
"created_at": "2022-09-04T14:36:37.711988Z",
"updated_at": "2022-09-04T14:36:37.712000Z",
"structure_string": "Sr2 B5 H2 O11\n1.0\n4.021415 4.054197 -3.124082\n-4.021415 4.054197 3.124082\n0.016811 0.000000 6.378080\nSr B H O\n2 5 2 11\ndirect\n0.838086 0.243831 0.086048 Sr\n0.243831 0.838087 0.913951 Sr\n0.749860 0.897658 0.743962 B\n0.897658 0.749860 0.256038 B\n0.653373 0.653373 0.500000 B\n0.809460 0.336791 0.496091 B\n0.336790 0.809460 0.503909 B\n0.301481 0.373652 0.744883 H\n0.373652 0.301482 0.255117 H\n0.497522 0.911251 0.665483 O\n0.911251 0.497523 0.334516 O\n0.899464 0.899464 -0.000000 O\n0.799668 0.693057 0.737061 O\n0.401203 0.690197 0.416209 O\n0.108137 0.825012 0.450104 O\n0.825012 0.108137 0.549896 O\n0.690197 0.401203 0.583791 O\n0.386151 0.243313 0.916092 O\n0.693057 0.799668 0.262939 O\n0.243313 0.386151 0.083908 O\n",
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],
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"formula_full": "Sr2 B5 H2 O11",
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},
{
"id": "jvasp-48540",
"created_at": "2022-09-04T14:36:47.035900Z",
"updated_at": "2022-09-04T14:36:47.035917Z",
"structure_string": "Li2 Co4 O2 F6\n1.0\n0.000000 4.176676 4.176676\n4.256615 0.021204 4.155470\n4.374775 4.280300 -0.103625\nLi Co O F\n2 4 2 6\ndirect\n0.625001 0.125000 0.624999 Li\n0.625000 0.625001 0.125000 Li\n0.985832 0.962394 0.065942 Co\n0.264168 0.287608 0.184058 Co\n0.125000 0.625001 0.624999 Co\n0.625001 0.625001 0.624999 Co\n0.386425 0.410327 0.816825 O\n0.863576 0.839675 0.433174 O\n0.388540 0.377956 0.371916 F\n0.861590 0.377956 0.371916 F\n0.391327 0.871794 0.345554 F\n0.858674 0.378208 0.904445 F\n0.388411 0.872046 0.878083 F\n0.861461 0.872046 0.878083 F\n",
"nsites": 14,
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],
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"density_atomic": 0.09121650246157266,
"volume": 153.48099984317932,
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{
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"created_at": "2022-09-04T14:36:46.955809Z",
"updated_at": "2022-09-04T14:36:46.955845Z",
"structure_string": "Co1 Te1 Pb2 O6\n1.0\n4.930731 -0.000857 -2.846318\n-3.286697 4.648790 -0.000661\n-0.000606 0.000857 5.693297\nCo Te Pb O\n1 1 2 6\ndirect\n0.000000 0.000000 0.000000 Co\n-0.000000 0.500000 0.500000 Te\n0.499999 0.750000 0.250000 Pb\n0.499999 0.250000 0.750000 Pb\n-0.000001 0.744945 0.744945 O\n-0.000000 0.255055 0.255055 O\n0.489931 0.744966 0.744965 O\n-0.000001 0.744966 0.255035 O\n0.510068 0.255034 0.255034 O\n-0.000000 0.255035 0.744966 O\n",
"nsites": 10,
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],
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"density": 8.86903343111627,
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"formula_full": "Co1 Te1 Pb2 O6",
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},
{
"id": "jvasp-34270",
"created_at": "2022-09-04T14:36:33.557237Z",
"updated_at": "2022-09-04T14:36:33.557253Z",
"structure_string": "Pb2 C2 Cl2 O4\n1.0\n4.172651 -0.009439 0.282658\n0.022388 4.172627 0.282582\n0.025049 0.024687 9.445239\nPb C Cl O\n2 2 2 4\ndirect\n0.780772 0.780786 0.777339 Pb\n0.219228 0.219215 0.222661 Pb\n0.631814 0.368185 0.500001 C\n0.368187 0.631814 0.499999 C\n0.729496 0.729490 0.114440 Cl\n0.270505 0.270511 0.885560 Cl\n0.328024 0.789749 0.609491 O\n0.210251 0.671980 0.390510 O\n0.789749 0.328021 0.609490 O\n0.671976 0.210252 0.390510 O\n",
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"formula_full": "Pb2 C2 Cl2 O4",
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{
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"created_at": "2022-09-04T14:36:39.075557Z",
"updated_at": "2022-09-04T14:36:39.075575Z",
"structure_string": "Ba2 Pb4 I2 F10\n1.0\n6.075368 0.000000 -0.000000\n0.000000 6.075368 0.000000\n0.000000 0.000000 9.998971\nBa Pb I F\n2 4 2 10\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.000000 Ba\n0.000000 0.500000 0.692040 Pb\n0.500000 0.000000 0.733496 Pb\n0.000000 0.500000 0.266504 Pb\n0.500000 0.000000 0.307960 Pb\n0.000000 0.000000 0.500000 I\n0.500000 0.500000 0.500000 I\n0.236218 0.736218 0.819821 F\n0.500000 0.000000 0.966725 F\n0.736218 0.763783 0.180179 F\n0.236218 0.263783 0.819821 F\n0.000000 0.500000 0.033275 F\n0.763783 0.736218 0.819821 F\n0.263783 0.763783 0.180179 F\n0.763783 0.263783 0.819821 F\n0.263783 0.236218 0.180179 F\n0.736218 0.236218 0.180179 F\n",
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},
{
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"created_at": "2022-09-04T14:36:47.372009Z",
"updated_at": "2022-09-04T14:36:47.372036Z",
"structure_string": "Mg2 Si4 Sn2 O12\n1.0\n5.348505 0.140080 1.253231\n1.467332 7.065121 0.703999\n0.118031 0.027594 7.249132\nMg Si Sn O\n2 4 2 12\ndirect\n0.750001 0.296252 0.703747 Mg\n0.250001 0.703748 0.296253 Mg\n0.217886 0.173398 0.364228 Si\n0.282113 0.635771 0.826601 Si\n0.717886 0.364228 0.173398 Si\n0.782115 0.826601 0.635771 Si\n0.249999 0.148891 0.851109 Sn\n0.749999 0.851110 0.148890 Sn\n0.672670 0.052085 0.669652 O\n0.827331 0.330346 0.947914 O\n0.619617 0.588083 0.227296 O\n0.880383 0.772705 0.411917 O\n0.380382 0.411915 0.772704 O\n0.048188 0.739931 0.717249 O\n0.951812 0.260068 0.282750 O\n0.548189 0.717249 0.739932 O\n0.327330 0.947914 0.330347 O\n0.451812 0.282752 0.260067 O\n0.119618 0.227294 0.588083 O\n0.172670 0.669654 0.052086 O\n",
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],
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{
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"created_at": "2022-09-04T14:36:47.280964Z",
"updated_at": "2022-09-04T14:36:47.280987Z",
"structure_string": "Rb2 Na1 Nd1 I6\n1.0\n7.508271 -0.000000 4.334902\n2.502757 7.078866 4.334902\n-0.000000 -0.000000 8.669805\nRb Na Nd I\n2 1 1 6\ndirect\n0.750000 0.750000 0.749999 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.499999 Na\n0.000000 0.000000 0.000000 Nd\n0.748807 0.251193 0.251193 I\n0.251193 0.251193 0.748806 I\n0.251193 0.748807 0.748806 I\n0.251193 0.748807 0.251192 I\n0.748807 0.251193 0.748806 I\n0.748807 0.748807 0.251192 I\n",
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],
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}
]
}