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{
"id": "jvasp-11597",
"created_at": "2022-09-04T14:37:14.777981Z",
"updated_at": "2022-09-04T14:37:14.778005Z",
"structure_string": "Al5 Cu1 S8\n1.0\n7.079127 0.000000 0.000000\n3.539564 6.130704 0.000000\n3.539564 2.043568 5.780083\nAl Cu S\n5 1 8\ndirect\n0.019659 0.493447 0.493447 Al\n0.493447 0.493447 0.019660 Al\n0.493447 0.019660 0.493447 Al\n0.493447 0.493447 0.493447 Al\n0.875000 0.875000 0.875000 Al\n0.125000 0.125000 0.125000 Cu\n0.256929 0.256929 0.256929 S\n0.256929 0.729213 0.256929 S\n0.256928 0.256929 0.729212 S\n0.729213 0.256929 0.256929 S\n0.274885 0.741705 0.741704 S\n0.741705 0.741705 0.274885 S\n0.741705 0.274886 0.741704 S\n0.741705 0.741705 0.741704 S\n",
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"structure_string": "Cr6 N8\n1.0\n-0.000000 4.805240 3.397819\n4.805240 0.000000 -3.397819\n-4.805240 -0.000000 -3.397819\nCr N\n6 8\ndirect\n0.125000 0.250000 0.875000 Cr\n0.375000 0.750000 0.625000 Cr\n0.250000 0.125000 0.375000 Cr\n0.750000 0.375000 0.125000 Cr\n0.875000 0.625000 0.750000 Cr\n0.625000 0.875000 0.250000 Cr\n0.438224 0.938224 0.438224 N\n0.000000 0.561777 0.500000 N\n0.500000 0.500000 0.061776 N\n0.061776 -0.000000 -0.000000 N\n0.000000 0.061777 0.500000 N\n0.938224 0.438224 0.938224 N\n0.500000 0.500000 0.561776 N\n0.561776 -0.000000 -0.000000 N\n",
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{
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"updated_at": "2022-09-04T14:37:14.879414Z",
"structure_string": "Cd2 Ga4 O8\n1.0\n5.335623 -0.000000 3.080523\n1.778541 5.030473 3.080523\n-0.000000 -0.000000 6.161046\nCd Ga O\n2 4 8\ndirect\n0.875000 0.874999 0.875000 Cd\n0.125000 0.125000 0.125000 Cd\n0.500000 0.000000 0.500000 Ga\n-0.000000 0.500000 0.500000 Ga\n0.500000 0.500000 -0.000000 Ga\n0.500000 0.500000 0.500000 Ga\n0.732037 0.732037 0.732038 O\n0.267962 0.267962 0.696114 O\n0.267962 0.696113 0.267962 O\n0.696113 0.267962 0.267962 O\n0.732037 0.303886 0.732038 O\n0.303886 0.732037 0.732038 O\n0.267962 0.267962 0.267963 O\n0.732037 0.732037 0.303886 O\n",
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],
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"density": 6.343338533964983,
"density_atomic": 0.0846602654738899,
"volume": 165.36683320840453,
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"formula_full": "Cd2 Ga4 O8",
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{
"id": "jvasp-34521",
"created_at": "2022-09-04T14:37:28.194632Z",
"updated_at": "2022-09-04T14:37:28.194652Z",
"structure_string": "Ag6 As2 S6\n1.0\n6.732364 0.146641 -1.496005\n-1.894950 6.461841 -1.496005\n0.107342 0.146641 6.895740\nAg As S\n6 2 6\ndirect\n0.399745 0.584527 0.061003 Ag\n0.561002 0.084526 0.899745 Ag\n0.061002 0.399745 0.584527 Ag\n0.899744 0.561002 0.084528 Ag\n0.584526 0.061002 0.399745 Ag\n0.084526 0.899745 0.561003 Ag\n0.637317 0.637317 0.637318 As\n0.137317 0.137317 0.137317 As\n0.729097 0.411852 0.394661 S\n0.394660 0.729097 0.411853 S\n0.911851 0.229097 0.894661 S\n0.411852 0.394660 0.729098 S\n0.229097 0.894660 0.911853 S\n0.894659 0.911852 0.229098 S\n",
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{
"id": "jvasp-10024",
"created_at": "2022-09-04T14:37:28.189690Z",
"updated_at": "2022-09-04T14:37:28.189716Z",
"structure_string": "Mg2 Bi4 O8\n1.0\n6.741462 0.105362 0.144653\n3.461977 5.785596 0.144653\n3.519254 2.031843 5.746919\nMg Bi O\n2 4 8\ndirect\n0.125000 0.625000 0.625000 Mg\n0.625000 0.125000 0.625000 Mg\n0.990553 0.990554 0.009446 Bi\n0.259447 0.259447 0.240553 Bi\n0.625000 0.625000 0.124999 Bi\n0.625000 0.625000 0.624999 Bi\n0.377313 0.377313 0.417438 O\n0.360835 0.851850 0.393657 O\n0.377313 0.377313 0.827936 O\n0.851849 0.360835 0.393657 O\n0.398151 0.889165 0.856342 O\n0.889165 0.398150 0.856342 O\n0.872687 0.872687 0.422063 O\n0.872687 0.872687 0.832561 O\n",
"nsites": 14,
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{
"id": "jvasp-119342",
"created_at": "2022-09-04T14:38:50.859401Z",
"updated_at": "2022-09-04T14:38:50.859430Z",
"structure_string": "Li2 Mn1 Cu3 O8\n1.0\n5.052505 0.018464 2.922239\n1.694369 4.759964 2.922239\n0.026070 0.018464 5.836661\nLi Mn Cu O\n2 1 3 8\ndirect\n0.130664 0.130663 0.130664 Li\n0.869338 0.869334 0.869337 Li\n0.500001 0.499999 0.500000 Mn\n0.500001 -0.000001 0.500000 Cu\n0.000000 0.499999 0.500000 Cu\n0.500001 0.499999 0.000000 Cu\n0.267869 0.267867 0.267868 O\n0.274854 0.274852 0.717063 O\n0.717064 0.274852 0.274853 O\n0.274854 0.717061 0.274854 O\n0.725148 0.282936 0.725147 O\n0.282938 0.725145 0.725147 O\n0.725148 0.725145 0.282938 O\n0.732133 0.732130 0.732132 O\n",
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"density": 4.6072571598292384,
"density_atomic": 0.10025408769266306,
"volume": 139.64517878730413,
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"formula_full": "Li2 Mn1 Cu3 O8",
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{
"id": "jvasp-122476",
"created_at": "2022-09-04T14:38:53.985505Z",
"updated_at": "2022-09-04T14:38:53.985527Z",
"structure_string": "Mg1 Fe4 Co1 O8\n1.0\n4.987490 0.082878 3.038089\n1.747132 4.672200 3.038089\n0.117380 0.082878 5.838773\nMg Fe Co O\n1 4 1 8\ndirect\n0.001380 0.001380 0.001380 Mg\n0.626836 0.626837 0.626836 Fe\n0.502920 -0.002217 -0.002218 Fe\n-0.002218 -0.002217 0.502920 Fe\n-0.002218 0.502920 -0.002217 Fe\n0.370644 0.370645 0.370645 Co\n0.230569 0.749906 0.749905 O\n0.749905 0.749906 0.230570 O\n0.749905 0.230570 0.749905 O\n0.752538 0.752539 0.752538 O\n0.774101 0.251399 0.251399 O\n0.251398 0.251399 0.774101 O\n0.251398 0.774102 0.251399 O\n0.242838 0.242838 0.242838 O\n",
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{
"id": "jvasp-119102",
"created_at": "2022-09-04T14:38:50.991242Z",
"updated_at": "2022-09-04T14:38:50.991270Z",
"structure_string": "Ga5 Cu1 Se8\n1.0\n5.507931 -0.000000 0.000000\n0.000000 5.507931 0.000000\n-0.000000 -0.000000 11.217505\nGa Cu Se\n5 1 8\ndirect\n-0.000000 0.500000 0.255433 Ga\n0.500000 0.000000 0.744567 Ga\n-0.000000 0.500000 0.744567 Ga\n0.500000 0.000000 0.255433 Ga\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.500000 Cu\n0.269756 0.269756 0.114750 Se\n0.730244 0.730244 0.114750 Se\n0.269756 0.730244 0.885250 Se\n0.730244 0.269756 0.885250 Se\n0.235657 0.235657 0.615975 Se\n0.764343 0.764343 0.615975 Se\n0.235657 0.764343 0.384025 Se\n0.764343 0.235657 0.384025 Se\n",
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{
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"created_at": "2022-09-04T14:38:50.111587Z",
"updated_at": "2022-09-04T14:38:50.111624Z",
"structure_string": "Li2 V3 Fe1 O8\n1.0\n5.923511 -0.017912 1.696167\n4.627728 3.697627 1.696167\n-0.000402 -0.000140 6.262673\nLi V Fe O\n2 3 1 8\ndirect\n0.941727 0.941729 0.321508 Li\n0.058082 0.058082 0.653796 Li\n0.718130 0.718132 0.704631 V\n0.609811 0.609813 0.294559 V\n0.385019 0.385020 0.724308 V\n0.285956 0.285956 0.303887 Fe\n0.889057 0.889059 0.676025 O\n0.767889 0.767891 0.353674 O\n0.655737 0.655739 0.994104 O\n0.559699 0.559700 0.646817 O\n0.442471 0.442472 0.354318 O\n0.344350 0.344351 0.006148 O\n0.226720 0.226720 0.653359 O\n0.115350 0.115351 0.312868 O\n",
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{
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"structure_string": "Sr3 Sn3 Au8\n1.0\n7.655638 0.040771 4.858727\n6.157654 4.549039 4.858727\n0.097619 0.032436 9.795655\nSr Sn Au\n3 3 8\ndirect\n0.700623 0.700624 0.264264 Sr\n0.299376 0.299377 0.735737 Sr\n0.000000 0.000000 0.000000 Sr\n-0.000000 0.000000 0.500000 Sn\n0.328249 0.328250 0.323567 Sn\n0.671750 0.671751 0.676434 Sn\n0.874099 0.874100 0.853582 Au\n0.125900 0.125900 0.146419 Au\n0.136141 0.136141 0.573988 Au\n0.863859 0.863859 0.426013 Au\n0.493772 0.493773 0.318625 Au\n0.506227 0.506228 0.681376 Au\n0.649059 0.649060 0.974181 Au\n0.350941 0.350941 0.025820 Au\n",
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"created_at": "2022-09-04T14:38:53.703512Z",
"updated_at": "2022-09-04T14:38:53.703531Z",
"structure_string": "Li4 Ni3 O6 F1\n1.0\n4.921234 -0.028668 0.635872\n3.217800 3.723591 0.635872\n-0.028453 -0.012917 6.273904\nLi Ni O F\n4 3 6 1\ndirect\n0.424555 0.424553 0.711701 Li\n0.719087 0.719085 0.856832 Li\n0.280914 0.280913 0.143167 Li\n0.575446 0.575445 0.288298 Li\n0.142658 0.142656 0.571890 Ni\n0.000000 0.000000 0.000000 Ni\n0.857343 0.857342 0.428109 Ni\n0.195934 0.195932 0.854374 O\n0.658131 0.658130 0.561043 O\n0.941355 0.941353 0.703697 O\n0.804067 0.804067 0.145625 O\n0.341870 0.341869 0.438956 O\n0.058646 0.058646 0.296302 O\n0.500000 0.500000 -0.000000 F\n",
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{
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"created_at": "2022-09-04T14:38:54.263029Z",
"updated_at": "2022-09-04T14:38:54.263055Z",
"structure_string": "Ba2 Ca1 Cu2 Mo1 O8\n1.0\n3.910138 -0.000000 0.000000\n0.000000 3.910138 0.000000\n-0.000000 -0.000000 12.176698\nBa Ca Cu Mo O\n2 1 2 1 8\ndirect\n0.500000 0.500000 0.790368 Ba\n0.500000 0.500000 0.209632 Ba\n0.500000 0.500000 0.500000 Ca\n0.000000 0.000000 0.379030 Cu\n0.000000 0.000000 0.620970 Cu\n0.000000 0.000000 0.000000 Mo\n0.500000 0.000000 0.626913 O\n-0.000000 0.500000 0.626913 O\n0.500000 0.000000 0.373087 O\n-0.000000 0.500000 0.373087 O\n-0.000000 0.500000 -0.000000 O\n0.500000 0.000000 -0.000000 O\n0.000000 0.000000 0.154421 O\n0.000000 0.000000 0.845579 O\n",
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}