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{
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{
"id": "jvasp-29380",
"created_at": "2022-09-04T14:37:07.430445Z",
"updated_at": "2022-09-04T14:37:07.430480Z",
"structure_string": "Y2 Cl2 O2\n1.0\n3.712323 -0.008132 8.812987\n1.773831 3.261125 8.812987\n-0.013715 -0.008132 9.562944\nY Cl O\n2 2 2\ndirect\n0.718089 0.718088 0.718088 Y\n0.281912 0.281912 0.281912 Y\n0.886569 0.886568 0.886569 Cl\n0.113432 0.113432 0.113432 Cl\n0.363829 0.363829 0.363829 O\n0.636171 0.636171 0.636171 O\n",
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{
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"structure_string": "Sc1 Ni1 Bi1\n1.0\n3.828106 -0.000000 2.210158\n1.276036 3.609173 2.210158\n0.000000 0.000000 4.420316\nSc Ni Bi\n1 1 1\ndirect\n0.500001 0.500000 0.500001 Sc\n0.250001 0.250000 0.250000 Ni\n0.000000 0.000000 0.000000 Bi\n",
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{
"id": "jvasp-10654",
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"structure_string": "Mg2 Cr4 O8\n1.0\n5.916533 0.001086 0.000768\n2.959208 5.125498 -0.000000\n2.959208 1.708500 4.832364\nMg Cr O\n2 4 8\ndirect\n0.989915 0.003362 0.003362 Mg\n0.121619 0.626127 0.626126 Mg\n0.260869 0.246377 0.246377 Cr\n0.628071 0.120236 0.625846 Cr\n0.628071 0.625847 0.120236 Cr\n0.628071 0.625847 0.625846 Cr\n0.391561 0.376634 0.376633 O\n0.391561 0.376634 0.855171 O\n0.391561 0.855172 0.376633 O\n0.852074 0.382643 0.382642 O\n0.406943 0.864353 0.864352 O\n0.853228 0.408573 0.869100 O\n0.853228 0.869101 0.408572 O\n0.853228 0.869101 0.869100 O\n",
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"volume": 146.5190032607169,
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"formula_anonymous": "AB2C4",
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"spacegroup": 160
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{
"id": "jvasp-45318",
"created_at": "2022-09-04T14:37:07.448452Z",
"updated_at": "2022-09-04T14:37:07.448471Z",
"structure_string": "Na12 Zn2 S8\n1.0\n4.461001 -7.726679 0.000000\n4.461001 7.726679 -0.000000\n0.000000 0.000000 6.875901\nNa Zn S\n12 2 8\ndirect\n0.147108 0.852892 0.538394 Na\n0.469835 0.530165 0.865703 Na\n0.530165 0.060331 0.365703 Na\n0.469835 0.939669 0.865703 Na\n0.060331 0.530165 0.865703 Na\n0.530165 0.469835 0.365703 Na\n0.939669 0.469835 0.365703 Na\n0.705784 0.852892 0.538394 Na\n0.147108 0.294216 0.538394 Na\n0.852892 0.705784 0.038394 Na\n0.294216 0.147108 0.038394 Na\n0.852892 0.147108 0.038394 Na\n0.666667 0.333333 0.748863 Zn\n0.333333 0.666667 0.248863 Zn\n0.812880 0.625762 0.640835 S\n0.812880 0.187120 0.640835 S\n0.625762 0.812880 0.140835 S\n0.333333 0.666667 0.595839 S\n0.666667 0.333333 0.095839 S\n0.187120 0.812880 0.140835 S\n0.374238 0.187120 0.640835 S\n0.187120 0.374238 0.140835 S\n",
"nsites": 22,
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"elements": [
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{
"id": "jvasp-13138",
"created_at": "2022-09-04T14:37:07.458105Z",
"updated_at": "2022-09-04T14:37:07.458122Z",
"structure_string": "Tl4 Te2 Br12\n1.0\n7.328524 0.000000 -0.000000\n0.000000 7.328524 0.000000\n-0.000000 0.000000 11.112400\nTl Te Br\n4 2 12\ndirect\n0.500000 0.000000 0.750000 Tl\n0.000000 0.500000 0.750000 Tl\n0.500000 0.000000 0.250000 Tl\n0.000000 0.500000 0.250000 Tl\n0.500000 0.500000 0.500000 Te\n0.000000 0.000000 0.000000 Te\n0.500000 0.500000 0.747220 Br\n0.000000 0.000000 0.752780 Br\n0.500000 0.500000 0.252780 Br\n0.000000 0.000000 0.247220 Br\n0.311528 0.795224 0.000000 Br\n0.795224 0.688472 0.000000 Br\n0.295225 0.811527 0.500000 Br\n0.204775 0.311528 0.000000 Br\n0.811527 0.704775 0.500000 Br\n0.188472 0.295225 0.500000 Br\n0.704775 0.188472 0.500000 Br\n0.688472 0.204775 0.000000 Br\n",
"nsites": 18,
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"elements": [
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],
"chemical_system": "Br-Te-Tl",
"density": 5.65252364918512,
"density_atomic": 0.03016001897314932,
"volume": 596.8166006800238,
"volume_molar": 19.967297651110087,
"formula_full": "Tl4 Te2 Br12",
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"spacegroup": 128
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{
"id": "jvasp-13139",
"created_at": "2022-09-04T14:37:07.467960Z",
"updated_at": "2022-09-04T14:37:07.467985Z",
"structure_string": "Tl4 Te2 I12\n1.0\n0.000000 7.775139 -0.017100\n8.316333 0.000000 0.000000\n0.000000 -7.649410 -11.349028\nTl Te I\n4 2 12\ndirect\n0.287839 0.908314 0.754204 Tl\n0.712161 0.408315 0.745797 Tl\n0.712161 0.091685 0.245797 Tl\n0.287839 0.591685 0.254204 Tl\n0.000000 0.000000 0.000000 Te\n0.000000 0.500000 0.500000 Te\n0.639949 0.196548 0.955218 I\n0.360052 0.696548 0.544782 I\n0.163253 0.504043 0.755676 I\n0.836747 0.004043 0.744324 I\n0.836747 0.495957 0.244324 I\n0.770229 0.807097 0.461354 I\n0.229772 0.307098 0.038646 I\n0.639949 0.303452 0.455218 I\n0.770229 0.692902 0.961354 I\n0.229772 0.192902 0.538646 I\n0.163253 0.995956 0.255676 I\n0.360051 0.803451 0.044782 I\n",
"nsites": 18,
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"elements": [
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"chemical_system": "I-Te-Tl",
"density": 5.86465746439356,
"density_atomic": 0.024492352176335587,
"volume": 734.9232883149348,
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"formula_full": "Tl4 Te2 I12",
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"formula_anonymous": "AB2C6",
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"spacegroup": 14
},
{
"id": "jvasp-22661",
"created_at": "2022-09-04T14:37:07.469434Z",
"updated_at": "2022-09-04T14:37:07.469449Z",
"structure_string": "Rb2 Te1 Br6\n1.0\n6.505198 0.000000 -3.724476\n-2.132406 6.145767 -3.724476\n0.068932 0.096881 7.663650\nRb Te Br\n2 1 6\ndirect\n0.250000 0.750000 0.499999 Rb\n0.750000 0.250000 0.499999 Rb\n0.000000 0.000000 0.000000 Te\n0.292865 0.782743 -0.000000 Br\n0.752299 0.752299 0.504597 Br\n0.782742 0.707136 -0.000001 Br\n0.217257 0.292865 -0.000000 Br\n0.247701 0.247701 0.495402 Br\n0.707135 0.217258 -0.000000 Br\n",
"nsites": 9,
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],
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"density_atomic": 0.028931193018865365,
"volume": 311.08291988274755,
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"formula_full": "Rb2 Te1 Br6",
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"formula_anonymous": "AB2C6",
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"spacegroup": 87
},
{
"id": "jvasp-30345",
"created_at": "2022-09-04T14:37:07.473711Z",
"updated_at": "2022-09-04T14:37:07.473738Z",
"structure_string": "Fe1 Co5 O12\n1.0\n2.436778 4.232789 -0.000375\n-2.460909 4.234533 -0.000187\n-0.000421 -0.000729 8.720647\nFe Co O\n1 5 12\ndirect\n0.000000 0.000000 0.000000 Fe\n0.166721 0.666558 0.500000 Co\n0.666677 0.666646 0.000000 Co\n0.333323 0.333354 0.000000 Co\n0.833279 0.333441 0.500001 Co\n0.500000 -0.000000 0.500000 Co\n-0.000190 0.331611 0.892795 O\n0.331687 -0.000000 0.107246 O\n0.668578 0.331611 0.107205 O\n0.833190 0.666692 0.606593 O\n0.166517 -0.000000 0.606468 O\n0.166810 0.333308 0.393407 O\n0.500119 0.666692 0.393407 O\n0.668313 -0.000000 0.892755 O\n0.331422 0.668388 0.892795 O\n0.000189 0.668388 0.107205 O\n0.499881 0.333307 0.606593 O\n0.833484 -0.000000 0.393533 O\n",
"nsites": 18,
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"volume": 180.82370777281173,
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"formula_full": "Fe1 Co5 O12",
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"spacegroup": 12
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{
"id": "jvasp-50664",
"created_at": "2022-09-04T14:37:07.487205Z",
"updated_at": "2022-09-04T14:37:07.487225Z",
"structure_string": "Mg1 Al10 O16\n1.0\n0.000021 4.038487 4.038448\n-4.038444 4.038487 -0.000019\n-3.913087 -7.951624 3.913095\nMg Al O\n1 10 16\ndirect\n0.809783 0.309782 0.429363 Mg\n0.691319 0.191318 0.073976 Al\n0.498021 0.998019 0.494068 Al\n0.749715 0.745482 0.240703 Al\n0.759368 0.259367 0.762047 Al\n0.245484 0.249714 0.240703 Al\n0.243339 0.259367 0.762043 Al\n0.189328 0.689327 0.567977 Al\n0.759368 0.743339 0.762043 Al\n0.310120 0.810119 0.930322 Al\n0.245483 0.745481 0.240699 Al\n0.622710 0.122710 0.868103 O\n0.378143 0.382103 0.142378 O\n0.882109 0.382107 0.142381 O\n0.122608 0.622607 0.367839 O\n0.882105 0.878142 0.142378 O\n0.388528 0.350779 0.627818 O\n0.882449 0.382448 0.647325 O\n0.120480 0.620480 0.859162 O\n0.375763 0.875761 0.127309 O\n0.120481 0.118241 0.859167 O\n0.618241 0.620481 0.859166 O\n0.162508 0.101635 0.365797 O\n0.850781 0.888527 0.627818 O\n0.388525 0.888524 0.627818 O\n0.601636 0.662507 0.365797 O\n0.601636 0.101635 0.365797 O\n",
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"formula_full": "Mg1 Al10 O16",
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{
"id": "jvasp-10301",
"created_at": "2022-09-04T14:37:07.490435Z",
"updated_at": "2022-09-04T14:37:07.490460Z",
"structure_string": "Li6 B2 N4\n1.0\n4.630598 0.000000 0.000000\n0.000000 4.630598 0.000000\n0.000000 0.000000 5.192355\nLi B N\n6 2 4\ndirect\n0.500000 0.000000 0.250000 Li\n0.500000 0.000000 0.750001 Li\n0.500000 0.500000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.000000 0.500000 0.250000 Li\n0.000000 0.500000 0.750001 Li\n0.500000 0.500000 0.500000 B\n0.000000 0.000000 0.000000 B\n0.794872 0.794872 0.000000 N\n0.705128 0.294872 0.500000 N\n0.294872 0.705128 0.500000 N\n0.205128 0.205128 0.000000 N\n",
"nsites": 12,
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],
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"formula_full": "Li6 B2 N4",
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"formula_anonymous": "AB2C3",
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{
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"created_at": "2022-09-04T14:37:07.490913Z",
"updated_at": "2022-09-04T14:37:07.490930Z",
"structure_string": "Rb2 C4 O4\n1.0\n4.458250 0.047975 0.232598\n0.248007 5.718639 2.593878\n0.118032 -0.091164 6.282576\nRb C O\n2 4 4\ndirect\n0.697623 0.655995 0.655995 Rb\n0.302377 0.344006 0.344006 Rb\n0.104854 0.158356 0.943372 C\n0.895147 0.056633 0.841644 C\n0.895146 0.841644 0.056629 C\n0.104852 0.943367 0.158357 C\n0.227331 0.351001 0.872850 O\n0.227334 0.872850 0.351000 O\n0.772666 0.127150 0.649001 O\n0.772669 0.649000 0.127151 O\n",
"nsites": 10,
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],
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"density_atomic": 0.06210911740938759,
"volume": 161.00695706373912,
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"formula_full": "Rb2 C4 O4",
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"formula_anonymous": "AB2C2",
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"spacegroup": 12
},
{
"id": "jvasp-32744",
"created_at": "2022-09-04T14:37:07.497955Z",
"updated_at": "2022-09-04T14:37:07.497983Z",
"structure_string": "Pd1 Se6 Br2\n1.0\n4.414857 0.105501 0.180360\n1.134563 6.890934 3.031716\n-0.168814 -0.043935 8.025487\nPd Se Br\n1 6 2\ndirect\n0.000000 0.000000 0.000000 Pd\n0.070110 0.520565 0.763829 Se\n0.929891 0.479434 0.236172 Se\n0.154576 0.726009 0.289143 Se\n0.180543 0.207294 0.490055 Se\n0.819458 0.792705 0.509947 Se\n0.845426 0.273989 0.710858 Se\n0.402085 0.822273 0.872015 Br\n0.597916 0.177726 0.127986 Br\n",
"nsites": 9,
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"elements": [
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],
"chemical_system": "Br-Pd-Se",
"density": 5.037434315244373,
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"volume": 243.92952958148712,
"volume_molar": 16.321977362892213,
"formula_full": "Pd1 Se6 Br2",
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"formula_anonymous": "AB2C6",
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"spacegroup": 2
}
]
}