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{
"id": "jvasp-10169",
"created_at": "2022-09-04T14:37:14.173218Z",
"updated_at": "2022-09-04T14:37:14.173226Z",
"structure_string": "Mg2 Sb4 O8\n1.0\n3.278033 -0.000044 -0.000368\n-1.638976 6.465510 -0.027507\n-1.637348 -2.953296 9.648151\nMg Sb O\n2 4 8\ndirect\n0.517915 0.266416 0.760971 Mg\n0.517478 0.766645 0.260910 Mg\n0.311009 0.694604 0.918960 Sb\n0.310519 0.194765 0.419110 Sb\n0.724868 0.838297 0.602776 Sb\n0.724378 0.338457 0.102927 Sb\n0.342188 0.438217 0.238710 O\n0.342449 0.937939 0.738588 O\n0.692943 0.095126 0.283298 O\n0.693202 0.594848 0.783176 O\n0.891197 0.659518 0.115309 O\n0.891535 0.159401 0.615314 O\n0.144192 0.373544 0.906575 O\n0.143857 0.873661 0.406571 O\n",
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{
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"updated_at": "2022-09-04T14:37:14.974005Z",
"structure_string": "Zn2 In4 O8\n1.0\n0.000000 4.508815 4.508815\n4.508815 0.000000 4.508815\n4.508815 4.508815 -0.000000\nZn In O\n2 4 8\ndirect\n0.125000 0.125000 0.125000 Zn\n0.874999 0.874999 0.874999 Zn\n0.499999 0.499999 0.000000 In\n0.499999 0.000000 0.499999 In\n0.000000 0.499999 0.499999 In\n0.499999 0.499999 0.499999 In\n0.255965 0.255965 0.255965 O\n0.732102 0.255965 0.255965 O\n0.255965 0.732102 0.255965 O\n0.255965 0.255965 0.732102 O\n0.744034 0.744034 0.267897 O\n0.744034 0.267897 0.744034 O\n0.744034 0.744034 0.744034 O\n0.267897 0.744034 0.744034 O\n",
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"density_atomic": 0.07636788996457651,
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"formula_full": "Zn2 In4 O8",
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"spacegroup": 227
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{
"id": "jvasp-34341",
"created_at": "2022-09-04T14:37:15.496374Z",
"updated_at": "2022-09-04T14:37:15.496394Z",
"structure_string": "Mg4 Si2 O8\n1.0\n4.753876 -0.000033 -0.000058\n0.000000 5.291152 -3.043863\n-0.000097 -0.009687 6.103902\nMg Si O\n4 2 8\ndirect\n0.500000 0.500000 0.000000 Mg\n0.500000 0.000000 -0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.500000 -0.000000 0.500000 Mg\n0.097775 0.666670 0.333340 Si\n0.902225 0.333330 0.666659 Si\n0.241927 0.333326 0.666653 O\n0.741696 0.190207 0.809804 O\n0.741696 0.619596 0.809804 O\n0.258332 0.809810 0.619622 O\n0.758073 0.666674 0.333347 O\n0.258304 0.809792 0.190196 O\n0.258304 0.380403 0.190196 O\n0.741669 0.190189 0.380378 O\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "Mg-O-Si",
"density": 3.0460914084926576,
"density_atomic": 0.0912681138255971,
"volume": 153.3942076063103,
"volume_molar": 6.5982964998133085,
"formula_full": "Mg4 Si2 O8",
"formula_reduced": "Mg2SiO4",
"formula_anonymous": "AB2C4",
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"spacegroup": 164
},
{
"id": "jvasp-54561",
"created_at": "2022-09-04T14:38:36.666497Z",
"updated_at": "2022-09-04T14:38:36.666516Z",
"structure_string": "Ca2 Sm2 Cu2 Cl2 O6\n1.0\n3.907934 0.000000 0.000000\n0.000000 3.907934 0.000000\n0.000000 0.000000 13.432649\nCa Sm Cu Cl O\n2 2 2 2 6\ndirect\n0.499999 0.000000 0.159234 Ca\n0.000000 0.499999 0.840766 Ca\n0.499999 0.000000 0.409923 Sm\n0.000000 0.499999 0.590077 Sm\n0.499999 0.000000 0.722136 Cu\n0.000000 0.499999 0.277864 Cu\n0.499999 0.000000 0.927059 Cl\n0.000000 0.499999 0.072941 Cl\n0.499999 0.499999 0.726366 O\n0.499999 0.499999 0.273634 O\n0.000000 0.000000 0.726366 O\n0.499999 0.499999 0.500000 O\n0.000000 0.000000 0.273634 O\n0.000000 0.000000 0.500000 O\n",
"nsites": 14,
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"elements": [
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],
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"density": 5.462775717455338,
"density_atomic": 0.06824517129670028,
"volume": 205.14271902306606,
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"formula_full": "Ca2 Sm2 Cu2 Cl2 O6",
"formula_reduced": "CaSmCuClO3",
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"spacegroup": 129
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{
"id": "jvasp-117267",
"created_at": "2022-09-04T14:38:46.707863Z",
"updated_at": "2022-09-04T14:38:46.707899Z",
"structure_string": "Tm2 Mo2 Cl2 O8\n1.0\n6.017389 0.016401 1.525114\n1.749903 5.757350 1.525114\n0.006014 0.004470 6.786866\nTm Mo Cl O\n2 2 2 8\ndirect\n0.778221 0.778221 0.108790 Tm\n0.221778 0.221779 0.891210 Tm\n0.362585 0.362585 0.269764 Mo\n0.637414 0.637415 0.730236 Mo\n0.991120 0.991121 0.762584 Cl\n0.008879 0.008879 0.237416 Cl\n0.705006 0.705007 0.461232 O\n0.294993 0.294993 0.538767 O\n0.509009 0.893521 0.845490 O\n0.455652 0.455652 0.801317 O\n0.106479 0.490991 0.154509 O\n0.893520 0.509009 0.845490 O\n0.544348 0.544348 0.198683 O\n0.490991 0.106479 0.154509 O\n",
"nsites": 14,
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],
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"density_atomic": 0.05961274479289089,
"volume": 234.84910900579047,
"volume_molar": 10.10210279852467,
"formula_full": "Tm2 Mo2 Cl2 O8",
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"formula_anonymous": "ABCD4",
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"spacegroup": 12
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{
"id": "jvasp-53404",
"created_at": "2022-09-04T14:38:32.409446Z",
"updated_at": "2022-09-04T14:38:32.409465Z",
"structure_string": "In5 Cu1 S8\n1.0\n6.618505 0.000000 3.821196\n2.206169 6.239986 3.821196\n0.000000 0.000000 7.642391\nIn Cu S\n5 1 8\ndirect\n0.143744 0.618752 0.618752 In\n0.618752 0.143744 0.618752 In\n0.000000 0.000000 0.000000 In\n0.618752 0.618752 0.143745 In\n0.618752 0.618752 0.618752 In\n0.250000 0.250000 0.250000 Cu\n0.402059 0.865981 0.865981 S\n0.869956 0.376682 0.376682 S\n0.376682 0.869956 0.376682 S\n0.865981 0.402059 0.865981 S\n0.376682 0.376682 0.869956 S\n0.865981 0.865981 0.402059 S\n0.376682 0.376682 0.376682 S\n0.865981 0.865981 0.865981 S\n",
"nsites": 14,
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"elements": [
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"density": 4.704241649818622,
"density_atomic": 0.044356295268021984,
"volume": 315.6259988667966,
"volume_molar": 13.576744233510354,
"formula_full": "In5 Cu1 S8",
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"formula_anonymous": "AB5C8",
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"spacegroup": 216
},
{
"id": "jvasp-112686",
"created_at": "2022-09-04T14:38:42.951988Z",
"updated_at": "2022-09-04T14:38:42.952015Z",
"structure_string": "Dy2 Cu6 S6\n1.0\n5.968974 -0.003698 4.424984\n2.225878 5.538423 4.424984\n-0.005475 -0.003698 7.430282\nDy Cu S\n2 6 6\ndirect\n0.833513 0.833511 0.833511 Dy\n0.166488 0.166487 0.166487 Dy\n0.965287 0.622853 0.280085 Cu\n0.280086 0.965286 0.622853 Cu\n0.622855 0.280084 0.965286 Cu\n0.377146 0.719914 0.034713 Cu\n0.719915 0.034713 0.377146 Cu\n0.034714 0.377146 0.719914 Cu\n0.746194 0.418075 0.087455 S\n0.418076 0.087454 0.746194 S\n0.087456 0.746194 0.418075 S\n0.912545 0.253805 0.581924 S\n0.581925 0.912544 0.253805 S\n0.253807 0.581924 0.912544 S\n",
"nsites": 14,
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],
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"density": 6.068798515801138,
"density_atomic": 0.05693552719965909,
"volume": 245.8921641474469,
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"formula_full": "Dy2 Cu6 S6",
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{
"id": "jvasp-31301",
"created_at": "2022-09-04T14:38:32.182869Z",
"updated_at": "2022-09-04T14:38:32.182880Z",
"structure_string": "N4 O10\n1.0\n2.715604 -4.703563 -0.000000\n2.715604 4.703563 0.000000\n-0.000000 0.000000 6.399361\nN O\n4 10\ndirect\n0.333332 0.666666 0.250000 N\n0.000000 0.000000 0.750000 N\n0.666666 0.333332 0.750000 N\n0.000000 0.000000 0.250000 N\n0.666666 0.333332 0.571883 O\n0.333332 0.666666 0.428117 O\n0.135003 0.864995 0.750000 O\n0.333332 0.666666 0.071883 O\n0.135003 0.270007 0.750000 O\n0.864995 0.135003 0.250000 O\n0.270007 0.135003 0.250000 O\n0.729992 0.864995 0.750000 O\n0.666666 0.333332 0.928117 O\n0.864995 0.729992 0.250000 O\n",
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"volume": 163.47826164973836,
"volume_molar": 7.0320650203916735,
"formula_full": "N4 O10",
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"formula_anonymous": "A2B5",
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"spacegroup": 194
},
{
"id": "jvasp-35947",
"created_at": "2022-09-04T14:38:32.163817Z",
"updated_at": "2022-09-04T14:38:32.163847Z",
"structure_string": "Y4 Zn2 S8\n1.0\n5.495648 5.495648 0.000000\n5.495648 0.000000 -5.495648\n-0.000000 5.495648 -5.495648\nY Zn S\n4 2 8\ndirect\n0.500000 0.500000 0.000000 Y\n0.500000 0.000000 0.500000 Y\n0.500000 0.000000 0.000000 Y\n0.000000 0.000000 0.000000 Y\n0.875000 0.375000 0.375000 Zn\n0.125000 0.625000 0.625000 Zn\n0.748406 0.754785 0.248406 S\n0.748406 0.248406 0.754785 S\n0.748406 0.248406 0.248406 S\n0.254785 0.248406 0.248406 S\n0.251595 0.245215 0.751595 S\n0.251595 0.751595 0.245215 S\n0.251595 0.751595 0.751595 S\n0.745216 0.751595 0.751595 S\n",
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"density": 3.716452859381204,
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"volume": 331.9607368519791,
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"formula_full": "Y4 Zn2 S8",
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"spacegroup": 227
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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",
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},
{
"id": "jvasp-112713",
"created_at": "2022-09-04T14:38:42.953081Z",
"updated_at": "2022-09-04T14:38:42.953111Z",
"structure_string": "Dy4 Mg2 Se8\n1.0\n7.029373 0.031220 -2.647293\n-3.356093 6.176544 -2.647293\n-0.018474 -0.031220 7.511318\nDy Mg Se\n4 2 8\ndirect\n0.875000 0.749640 0.374641 Dy\n0.499641 0.125000 0.874641 Dy\n0.375000 0.500359 0.625360 Dy\n0.250359 0.625000 0.125359 Dy\n0.000000 0.000000 0.000000 Mg\n0.750000 0.250000 0.500000 Mg\n0.508265 0.378116 0.261937 Se\n0.753672 0.491735 0.869853 Se\n0.116181 0.246328 0.738063 Se\n0.621883 0.883819 0.130147 Se\n0.241735 0.003672 0.369853 Se\n0.996327 0.366180 0.238063 Se\n0.633819 0.871883 0.630148 Se\n0.128117 0.758264 0.761937 Se\n",
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],
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"volume": 325.7487616434479,
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"formula_full": "Dy4 Mg2 Se8",
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"formula_anonymous": "AB2C4",
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},
{
"id": "jvasp-113132",
"created_at": "2022-09-04T14:38:46.544943Z",
"updated_at": "2022-09-04T14:38:46.544977Z",
"structure_string": "Sm2 Mg2 Mn2 S8\n1.0\n6.722572 -0.000830 4.046217\n2.303770 6.179938 3.772421\n0.011081 -0.014425 7.602307\nSm Mg Mn S\n2 2 2 8\ndirect\n0.500002 0.500005 0.499993 Sm\n-0.000003 0.499997 0.500007 Sm\n0.874291 0.875874 0.875625 Mg\n0.125712 0.124124 0.124373 Mg\n0.499997 0.499999 -0.000002 Mn\n0.500001 0.000005 0.499998 Mn\n0.708845 0.761082 0.761056 S\n0.270870 0.227845 0.729828 S\n0.271489 0.729726 0.227896 S\n0.730793 0.238679 0.239232 S\n0.728501 0.270277 0.772104 S\n0.269209 0.761318 0.760771 S\n0.291154 0.238910 0.238955 S\n0.729137 0.772161 0.270169 S\n",
"nsites": 14,
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"density_atomic": 0.04433084266878106,
"volume": 315.8072158610052,
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"formula_full": "Sm2 Mg2 Mn2 S8",
"formula_reduced": "SmMgMnS4",
"formula_anonymous": "ABCD4",
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"spacegroup": 74
}
]
}