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{
"id": "jvasp-22536",
"created_at": "2022-09-04T14:37:17.637293Z",
"updated_at": "2022-09-04T14:37:17.637319Z",
"structure_string": "K1 Sc2 F7\n1.0\n4.060367 0.000000 0.000000\n0.000000 5.581703 -2.813795\n0.000000 0.011604 6.250818\nK Sc F\n1 2 7\ndirect\n0.000000 0.000000 0.000000 K\n0.500000 0.693125 0.306875 Sc\n0.500000 0.306874 0.693125 Sc\n0.000000 0.702779 0.297221 F\n0.000000 0.297220 0.702779 F\n0.500000 0.045176 0.333118 F\n0.500000 0.954823 0.666883 F\n0.500000 0.333117 0.045176 F\n0.500000 0.666881 0.954824 F\n0.500000 0.499999 0.500000 F\n",
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{
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"updated_at": "2022-09-04T14:37:13.180728Z",
"structure_string": "V1 Cu1 P2 S6\n1.0\n5.771212 -0.033691 -1.664548\n-2.860723 5.230574 0.820471\n-0.151063 0.047673 6.678388\nV Cu P S\n1 1 2 6\ndirect\n0.338161 0.664078 0.022173 V\n0.588341 0.337444 0.752209 Cu\n0.058627 -0.001972 0.180530 P\n0.947610 0.002599 0.835853 P\n0.566289 0.697347 0.746796 S\n0.097984 0.672215 0.249512 S\n0.740511 0.980372 0.251349 S\n0.226496 0.956883 0.749480 S\n0.965125 0.354566 0.743354 S\n0.406855 0.338465 0.256743 S\n",
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"formula_full": "V1 Cu1 P2 S6",
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{
"id": "jvasp-51343",
"created_at": "2022-09-04T14:37:07.176914Z",
"updated_at": "2022-09-04T14:37:07.176940Z",
"structure_string": "H2 Br2\n1.0\n2.606428 0.000000 3.099723\n0.000000 5.421191 0.000000\n-2.606428 0.000000 3.099723\nH Br\n2 2\ndirect\n0.939981 0.684687 0.060018 H\n0.060018 0.184687 0.939981 H\n0.741615 0.494313 0.258384 Br\n0.258384 0.994313 0.741615 Br\n",
"nsites": 4,
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"elements": [
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"volume": 87.59782490865288,
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"formula_full": "H2 Br2",
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"spacegroup": 36
},
{
"id": "jvasp-48075",
"created_at": "2022-09-04T14:38:08.724597Z",
"updated_at": "2022-09-04T14:38:08.724632Z",
"structure_string": "Li2 Co2 Si2 O8\n1.0\n0.000000 5.138489 -0.060145\n6.474051 0.000000 0.000000\n0.000000 -0.001425 -5.140634\nLi Co Si O\n2 2 2 8\ndirect\n0.810952 0.251427 0.810764 Li\n0.189047 0.751427 0.189234 Li\n0.818993 0.751335 0.818850 Co\n0.181007 0.251335 0.181148 Co\n0.321074 0.001394 0.679096 Si\n0.678926 0.501394 0.320903 Si\n0.195721 0.208166 0.819214 O\n0.181071 0.794635 0.804620 O\n0.636065 0.990799 0.735291 O\n0.735657 0.511978 0.635689 O\n0.264342 0.011979 0.364309 O\n0.363935 0.490799 0.264708 O\n0.818928 0.294635 0.195379 O\n0.804278 0.708166 0.180785 O\n",
"nsites": 14,
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"elements": [
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"Co",
"Si",
"O"
],
"chemical_system": "Co-Li-O-Si",
"density": 3.0675322700408545,
"density_atomic": 0.08186502425031139,
"volume": 171.013202869072,
"volume_molar": 7.356182710685625,
"formula_full": "Li2 Co2 Si2 O8",
"formula_reduced": "LiCoSiO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 20
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{
"id": "jvasp-53081",
"created_at": "2022-09-04T14:38:14.624231Z",
"updated_at": "2022-09-04T14:38:14.624249Z",
"structure_string": "Rb2 Cr1 Cl4\n1.0\n4.669425 -0.090566 -1.711367\n-0.537621 4.639256 -1.711367\n0.546785 0.601954 8.683030\nRb Cr Cl\n2 1 4\ndirect\n0.641415 0.641415 0.282987 Rb\n0.358585 0.358584 0.717012 Rb\n0.000000 0.000000 0.000000 Cr\n0.499999 -0.000000 -0.000000 Cl\n0.845264 0.845263 0.690319 Cl\n0.000000 0.500000 -0.000000 Cl\n0.154736 0.154736 0.309681 Cl\n",
"nsites": 7,
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"elements": [
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"density": 3.067236520462114,
"density_atomic": 0.03544936089032693,
"volume": 197.4647729660506,
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"formula_full": "Rb2 Cr1 Cl4",
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"formula_anonymous": "AB2C4",
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"spacegroup": 139
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{
"id": "jvasp-117243",
"created_at": "2022-09-04T14:38:46.600368Z",
"updated_at": "2022-09-04T14:38:46.600383Z",
"structure_string": "Y1 Mg2 Ti3 S8\n1.0\n6.414920 0.007354 3.989784\n2.222053 6.017513 3.990103\n0.011589 0.007974 7.554144\nY Mg Ti S\n1 2 3 8\ndirect\n0.499999 0.500001 0.499991 Y\n0.871748 0.871731 0.871745 Mg\n0.128257 0.128263 0.128263 Mg\n0.500008 0.500002 0.999986 Ti\n0.999990 0.500000 0.500010 Ti\n0.500002 0.999992 0.500006 Ti\n0.740748 0.740746 0.740757 S\n0.245936 0.245918 0.728359 S\n0.245921 0.728355 0.245913 S\n0.728355 0.245922 0.245931 S\n0.754075 0.271639 0.754080 S\n0.271648 0.754074 0.754063 S\n0.259255 0.259255 0.259249 S\n0.754064 0.754082 0.271644 S\n",
"nsites": 14,
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"elements": [
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"density": 3.067197426436001,
"density_atomic": 0.048098512045680615,
"volume": 291.06929517286886,
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"formula_full": "Y1 Mg2 Ti3 S8",
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"formula_anonymous": "AB2C3D8",
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"spacegroup": 166
},
{
"id": "jvasp-48080",
"created_at": "2022-09-04T14:38:18.331662Z",
"updated_at": "2022-09-04T14:38:18.331686Z",
"structure_string": "Li2 V2 Si2 O10\n1.0\n6.312846 0.012595 -0.000000\n0.012595 6.312846 0.000000\n-0.000000 0.000000 4.509282\nLi V Si O\n2 2 2 10\ndirect\n-0.000000 0.500000 0.500000 Li\n0.500000 -0.000000 0.500000 Li\n0.250000 0.250000 0.107215 V\n0.750000 0.750000 0.892784 V\n0.250000 0.750000 0.000000 Si\n0.750000 0.250000 0.000000 Si\n0.039217 0.744489 0.785674 O\n0.250000 0.250000 0.746452 O\n0.244488 0.539218 0.214325 O\n0.255511 0.960782 0.214325 O\n0.460782 0.755512 0.785674 O\n0.539218 0.244488 0.214325 O\n0.744489 0.039217 0.785674 O\n0.755512 0.460782 0.785674 O\n0.750000 0.750000 0.253547 O\n0.960782 0.255511 0.214325 O\n",
"nsites": 16,
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"elements": [
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"Si",
"O"
],
"chemical_system": "Li-O-Si-V",
"density": 3.067181995979399,
"density_atomic": 0.08903564834855002,
"volume": 179.70330195568872,
"volume_molar": 6.76374112133713,
"formula_full": "Li2 V2 Si2 O10",
"formula_reduced": "LiVSiO5",
"formula_anonymous": "ABCD5",
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"spacegroup": 67
},
{
"id": "jvasp-33304",
"created_at": "2022-09-04T14:38:34.071449Z",
"updated_at": "2022-09-04T14:38:34.071471Z",
"structure_string": "Cu1 Sn1 H12 N2 O6\n1.0\n5.567287 -0.100710 -0.305605\n-2.121123 6.433978 -0.231771\n0.036843 -0.005768 4.839188\nCu Sn H N O\n1 1 12 2 6\ndirect\n0.000000 0.500000 0.000000 Cu\n0.000000 0.000000 0.000000 Sn\n0.666274 0.592465 0.717191 H\n0.333726 0.407535 0.282810 H\n0.703855 0.381889 0.555941 H\n0.522671 0.353729 0.821901 H\n0.477330 0.646271 0.178101 H\n0.296146 0.618111 0.444061 H\n0.704503 0.942217 0.573449 H\n0.645197 0.118990 0.236136 H\n0.354803 0.881010 0.763866 H\n0.007999 0.245732 0.603441 H\n0.992002 0.754268 0.396561 H\n0.295497 0.057783 0.426553 H\n0.688770 0.448067 0.746137 N\n0.311231 0.551934 0.253865 N\n0.665347 0.875616 0.753101 O\n0.898310 0.716840 0.210335 O\n0.101690 0.283160 0.789667 O\n0.823914 0.129215 0.294373 O\n0.176087 0.870785 0.705629 O\n0.334654 0.124384 0.246900 O\n",
"nsites": 22,
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"elements": [
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"Sn",
"H",
"N",
"O"
],
"chemical_system": "Cu-H-N-O-Sn",
"density": 3.0670057851551125,
"density_atomic": 0.12763453756315532,
"volume": 172.36713839397976,
"volume_molar": 4.7182689536679385,
"formula_full": "Cu1 Sn1 H12 N2 O6",
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{
"id": "jvasp-54814",
"created_at": "2022-09-04T14:37:17.628407Z",
"updated_at": "2022-09-04T14:37:17.628425Z",
"structure_string": "Rb2 Cr1 Cl4\n1.0\n4.749851 0.000000 -1.476093\n-0.458720 4.727649 -1.476093\n0.106015 0.116799 8.721349\nRb Cr Cl\n2 1 4\ndirect\n0.641494 0.641494 0.282989 Rb\n0.358507 0.358507 0.717013 Rb\n0.000000 0.000000 0.000000 Cr\n0.154836 0.154836 0.309672 Cl\n0.845165 0.845164 0.690329 Cl\n0.500000 -0.000000 0.000000 Cl\n0.000000 0.500000 0.000000 Cl\n",
"nsites": 7,
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"elements": [
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"volume": 197.48118187889585,
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"formula_full": "Rb2 Cr1 Cl4",
"formula_reduced": "Rb2CrCl4",
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},
{
"id": "jvasp-91922",
"created_at": "2022-09-04T14:36:18.016701Z",
"updated_at": "2022-09-04T14:36:18.016737Z",
"structure_string": "Ca4 Zn4\n1.0\n6.113255 -0.000000 0.000000\n0.000000 6.113255 -0.000000\n-0.000000 0.000000 6.113255\nCa Zn\n4 4\ndirect\n0.000000 0.000000 0.000000 Ca\n0.000000 0.500000 0.500000 Ca\n0.500000 0.000000 0.500000 Ca\n0.500000 0.500000 0.000000 Ca\n0.500000 0.000000 0.000000 Zn\n0.500000 0.500000 0.500000 Zn\n0.000000 0.000000 0.500000 Zn\n0.000000 0.500000 0.000000 Zn\n",
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"elements": [
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"volume": 228.46387319779504,
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"formula_full": "Ca4 Zn4",
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},
{
"id": "jvasp-53571",
"created_at": "2022-09-04T14:36:21.377926Z",
"updated_at": "2022-09-04T14:36:21.377938Z",
"structure_string": "Al4 Cr2 S8\n1.0\n6.130676 0.034988 3.593646\n2.076546 5.768395 3.593646\n-0.000000 -0.000000 7.187295\nAl Cr S\n4 2 8\ndirect\n0.991244 0.991242 0.008758 Al\n0.258758 0.258758 0.241242 Al\n0.625001 0.625000 0.125000 Al\n0.625001 0.625000 0.625000 Al\n0.125001 0.625000 0.625000 Cr\n0.625001 0.125000 0.625000 Cr\n0.385074 0.385073 0.379416 S\n0.385074 0.385073 0.850437 S\n0.382561 0.856355 0.380542 S\n0.856357 0.382560 0.380542 S\n0.393645 0.867439 0.869458 S\n0.867441 0.393644 0.869458 S\n0.864928 0.864926 0.399563 S\n0.864928 0.864926 0.870584 S\n",
"nsites": 14,
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"density": 3.0666617381082433,
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"volume": 253.65046888244703,
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"formula_full": "Al4 Cr2 S8",
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"spacegroup": 74
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{
"id": "jvasp-103573",
"created_at": "2022-09-04T14:37:10.843671Z",
"updated_at": "2022-09-04T14:37:10.843690Z",
"structure_string": "K2 In1 Cu1 Cl6\n1.0\n6.157250 -0.000000 3.554890\n2.052417 5.805111 3.554890\n-0.000000 -0.000000 7.109780\nK In Cu Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 In\n0.500000 0.500000 0.500000 Cu\n0.745846 0.254154 0.254154 Cl\n0.254154 0.254154 0.745846 Cl\n0.254154 0.745846 0.745846 Cl\n0.254154 0.745846 0.254153 Cl\n0.745846 0.254154 0.745846 Cl\n0.745847 0.745846 0.254153 Cl\n",
"nsites": 10,
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],
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"volume": 254.12856152643744,
"volume_molar": 15.303979686485267,
"formula_full": "K2 In1 Cu1 Cl6",
"formula_reduced": "K2InCuCl6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 0.0,
"spacegroup": 225
}
]
}