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"structure_string": "Sm4 H8 Cl4 O8\n1.0\n12.623191 0.000000 0.000000\n0.000000 3.757408 -0.000000\n0.000000 0.000000 6.274762\nSm H Cl O\n4 8 4 8\ndirect\n0.060847 0.750000 0.248226 Sm\n0.439153 0.250000 0.748226 Sm\n0.560847 0.750000 0.251774 Sm\n0.939153 0.250000 0.751774 Sm\n0.845141 0.750000 0.057035 H\n0.654859 0.250000 0.557035 H\n0.616669 0.750000 0.799845 H\n0.883331 0.250000 0.299845 H\n0.345141 0.750000 0.442964 H\n0.154859 0.250000 0.942964 H\n0.116669 0.750000 0.700154 H\n0.383331 0.250000 0.200155 H\n0.220507 0.250000 0.408350 Cl\n0.279493 0.750000 0.908350 Cl\n0.720507 0.250000 0.091649 Cl\n0.779493 0.750000 0.591649 Cl\n0.917445 0.750000 -0.000331 O\n0.046142 0.750000 0.633595 O\n0.082555 0.250000 0.000331 O\n0.417445 0.750000 0.500331 O\n0.453858 0.250000 0.133595 O\n0.546142 0.750000 0.866404 O\n0.582555 0.250000 0.499668 O\n0.953858 0.250000 0.366405 O\n",
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{
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"structure_string": "Li12 Cu4 S8\n1.0\n-3.927884 3.927884 5.969496\n3.927884 -3.927884 5.969496\n3.927884 3.927884 -5.969496\nLi Cu S\n12 4 8\ndirect\n0.843759 0.156241 0.250000 Li\n0.406240 0.156240 0.812482 Li\n0.593759 0.406240 0.749999 Li\n0.156240 0.406240 0.312483 Li\n-0.000000 -0.000000 0.499999 Li\n0.000000 0.500000 0.000000 Li\n0.156240 0.843759 0.749999 Li\n0.406241 0.593760 0.250000 Li\n0.843759 0.593760 0.687516 Li\n0.499999 0.000000 0.499999 Li\n0.000000 0.000000 0.000000 Li\n0.593760 0.843760 0.187517 Li\n0.246865 0.496865 0.749999 Cu\n0.503134 0.753134 0.749999 Cu\n0.496866 0.246866 0.250000 Cu\n0.753134 0.503135 0.250000 Cu\n0.210702 0.232844 0.977858 S\n0.789298 0.767156 0.022141 S\n0.754985 0.232845 0.522140 S\n0.232844 0.210703 0.477859 S\n0.767155 0.245015 0.977858 S\n0.232845 0.754985 0.022141 S\n0.767156 0.789297 0.522140 S\n0.245015 0.767155 0.477859 S\n",
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{
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"created_at": "2022-09-04T14:37:08.523056Z",
"updated_at": "2022-09-04T14:37:08.523077Z",
"structure_string": "V4 Te4 O16\n1.0\n4.347808 0.021049 0.000000\n-0.136900 5.449298 0.000000\n0.000000 0.000000 13.481009\nV Te O\n4 4 16\ndirect\n0.332026 0.833343 0.660069 V\n0.667975 0.166658 0.339931 V\n0.667975 0.666658 0.160069 V\n0.332026 0.333343 0.839931 V\n0.047655 0.648926 0.390446 Te\n0.047655 0.148926 0.109554 Te\n0.952345 0.851074 0.890446 Te\n0.952345 0.351074 0.609554 Te\n0.711751 0.322227 0.835376 O\n0.185064 0.127564 0.952846 O\n0.288249 0.677774 0.164624 O\n0.288249 0.177773 0.335376 O\n0.745538 0.380579 0.079260 O\n0.254463 0.619422 0.920740 O\n0.792863 0.484803 0.276897 O\n0.207137 0.015197 0.776897 O\n0.814936 0.372436 0.452846 O\n0.792863 0.984803 0.223103 O\n0.814936 0.872437 0.047154 O\n0.711751 0.822227 0.664624 O\n0.745538 0.880579 0.420740 O\n0.185064 0.627564 0.547154 O\n0.207137 0.515197 0.723104 O\n0.254463 0.119421 0.579260 O\n",
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"created_at": "2022-09-04T14:37:29.398735Z",
"updated_at": "2022-09-04T14:37:29.398761Z",
"structure_string": "Mg4 Se4 O16\n1.0\n4.936731 -0.000000 0.000000\n-0.000000 6.721348 0.000000\n0.000000 0.000000 9.124871\nMg Se O\n4 4 16\ndirect\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.476989 0.250000 0.818820 Se\n0.023011 0.250000 0.318820 Se\n0.523011 0.750000 0.181180 Se\n0.976989 0.750000 0.681180 Se\n0.199949 0.750000 0.122416 O\n0.330161 0.456933 0.875275 O\n0.060398 0.250000 0.134206 O\n0.800051 0.250000 0.877584 O\n0.830161 0.543067 0.624724 O\n0.300051 0.750000 0.622416 O\n0.669839 0.956933 0.124724 O\n0.330161 0.043067 0.875275 O\n0.939602 0.750000 0.865794 O\n0.669839 0.543067 0.124724 O\n0.169839 0.043067 0.375276 O\n0.560398 0.750000 0.365794 O\n0.830161 0.956933 0.624724 O\n0.699949 0.250000 0.377584 O\n0.439602 0.250000 0.634206 O\n0.169839 0.456933 0.375276 O\n",
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"structure_string": "Ba4 B4 O4 F12\n1.0\n5.129517 0.000000 0.000000\n-0.000000 6.863060 0.000000\n0.000000 0.000000 9.249666\nBa B O F\n4 4 4 12\ndirect\n0.250000 0.327916 0.691186 Ba\n0.750000 0.672084 0.308815 Ba\n0.750000 0.827916 0.808815 Ba\n0.250000 0.172084 0.191185 Ba\n0.250000 0.824723 0.578255 B\n0.750000 0.175277 0.421745 B\n0.750000 0.324723 0.921745 B\n0.250000 0.675277 0.078255 B\n0.250000 0.936313 0.697785 O\n0.250000 0.563687 0.197784 O\n0.750000 0.436313 0.802216 O\n0.750000 0.063687 0.302216 O\n0.975293 0.316278 0.429961 F\n0.250000 0.585675 0.935561 F\n0.750000 0.414325 0.064440 F\n0.750000 0.085675 0.564440 F\n0.250000 0.914325 0.435561 F\n0.524708 0.316278 0.429961 F\n0.975293 0.183722 0.929962 F\n0.475293 0.816278 0.070039 F\n0.024708 0.683722 0.570039 F\n0.024708 0.816278 0.070039 F\n0.524708 0.183722 0.929962 F\n0.475293 0.683722 0.570039 F\n",
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{
"id": "jvasp-34640",
"created_at": "2022-09-04T14:37:13.415326Z",
"updated_at": "2022-09-04T14:37:13.415352Z",
"structure_string": "Nd4 As4 O16\n1.0\n0.000000 6.759889 0.006969\n7.162159 0.000000 0.000000\n0.000000 -4.948138 -6.729976\nNd As O\n4 4 16\ndirect\n0.816068 0.848823 0.219747 Nd\n0.183932 0.151177 0.780253 Nd\n0.183932 0.348823 0.280253 Nd\n0.816068 0.651177 0.719748 Nd\n0.688166 0.161863 0.801682 As\n0.311834 0.661864 0.698319 As\n0.688166 0.338137 0.301682 As\n0.311834 0.838137 0.198319 As\n0.170527 0.494774 0.745898 O\n0.611776 0.712170 0.886648 O\n0.893660 0.344466 0.893008 O\n0.350662 0.892492 0.017781 O\n0.649338 0.392492 0.482219 O\n0.106340 0.655534 0.106992 O\n0.893660 0.155534 0.393008 O\n0.350662 0.607509 0.517782 O\n0.829473 0.994774 0.754103 O\n0.388225 0.287830 0.113352 O\n0.106340 0.844466 0.606993 O\n0.829473 0.505226 0.254103 O\n0.388225 0.212170 0.613353 O\n0.611776 0.787830 0.386648 O\n0.170527 0.005226 0.245898 O\n0.649338 0.107508 0.982219 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Nd",
"As",
"O"
],
"chemical_system": "As-Nd-O",
"density": 5.776637391625778,
"density_atomic": 0.07371290311781045,
"volume": 325.58750211808086,
"volume_molar": 8.169724031049505,
"formula_full": "Nd4 As4 O16",
"formula_reduced": "NdAsO4",
"formula_anonymous": "ABC4",
"energy_above_hull": 2.102451208333334,
"spacegroup": 14
}
]
}