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{
"id": "jvasp-30503",
"created_at": "2022-09-04T14:38:04.315892Z",
"updated_at": "2022-09-04T14:38:04.315925Z",
"structure_string": "Cu1 H1 O2\n1.0\n1.381958 2.150208 1.100076\n-0.047231 -0.037533 -3.386774\n-3.801188 2.162180 0.549001\nCu H O\n1 1 2\ndirect\n0.500000 -0.000000 -0.000000 Cu\n-0.000000 0.000000 0.500000 H\n0.914441 0.828878 0.237251 O\n0.085561 0.171121 0.762749 O\n",
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{
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"structure_string": "Mn2 O4\n1.0\n2.870767 0.000000 0.000000\n0.000000 4.525667 0.000002\n0.000000 0.000000 4.336739\nMn O\n2 4\ndirect\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.500000 0.828865 0.221051 O\n0.000000 0.328864 0.278946 O\n0.000000 0.671137 0.721053 O\n0.500000 0.171136 0.778948 O\n",
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{
"id": "jvasp-114508",
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"structure_string": "Ta1 B1 O4\n1.0\n3.183500 -2.572344 0.000000\n3.183500 2.572344 0.000000\n0.000000 0.000000 3.440250\nTa B O\n1 1 4\ndirect\n0.000000 0.000000 0.000000 Ta\n0.500000 0.500000 0.500001 B\n0.700405 0.700405 0.000000 O\n0.763840 0.236160 0.500001 O\n0.236160 0.763840 0.500001 O\n0.299594 0.299594 0.000000 O\n",
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"volume": 56.34480754168201,
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"formula_full": "Ta1 B1 O4",
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},
{
"id": "jvasp-58569",
"created_at": "2022-09-04T14:38:19.700127Z",
"updated_at": "2022-09-04T14:38:19.700145Z",
"structure_string": "Mg2 Cu4 O8\n1.0\n2.930794 -0.000000 0.000000\n-1.465397 4.818896 -0.000000\n0.000000 0.000000 9.309096\nMg Cu O\n2 4 8\ndirect\n0.392616 0.785234 0.750000 Mg\n0.607383 0.214766 0.250000 Mg\n0.867022 0.734048 0.070762 Cu\n0.132976 0.265953 0.929239 Cu\n0.867022 0.734048 0.429239 Cu\n0.132976 0.265953 0.570762 Cu\n0.219338 0.438678 0.385589 O\n0.780660 0.561323 0.614411 O\n0.780660 0.561323 0.885590 O\n0.219338 0.438678 0.114411 O\n0.958521 0.917047 0.250000 O\n0.041477 0.082954 0.750000 O\n0.499999 0.000000 0.000000 O\n0.499999 0.000000 0.500000 O\n",
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"volume": 131.47414534557643,
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"formula_full": "Mg2 Cu4 O8",
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"formula_anonymous": "AB2C4",
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"spacegroup": 63
},
{
"id": "jvasp-9966",
"created_at": "2022-09-04T14:37:19.711230Z",
"updated_at": "2022-09-04T14:37:19.711252Z",
"structure_string": "Zn2 Fe4 O8\n1.0\n2.868127 0.000000 0.000000\n-1.434064 4.740561 0.000000\n0.000000 -0.000000 9.670115\nZn Fe O\n2 4 8\ndirect\n0.382544 0.765084 0.750000 Zn\n0.617458 0.234916 0.250000 Zn\n0.872497 0.744992 0.069031 Fe\n0.127505 0.255008 0.930968 Fe\n0.872497 0.744992 0.430968 Fe\n0.127505 0.255008 0.569031 Fe\n0.225303 0.450605 0.389050 O\n0.774699 0.549395 0.610950 O\n0.774699 0.549395 0.889050 O\n0.225303 0.450605 0.110950 O\n0.955929 0.911855 0.250000 O\n0.044073 0.088145 0.750000 O\n0.500000 -0.000000 0.000000 O\n0.500000 -0.000000 0.500000 O\n",
"nsites": 14,
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"density": 6.089903669114658,
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"volume": 131.48001836378336,
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"formula_full": "Zn2 Fe4 O8",
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"formula_anonymous": "AB2C4",
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{
"id": "jvasp-36042",
"created_at": "2022-09-04T14:37:18.553662Z",
"updated_at": "2022-09-04T14:37:18.553685Z",
"structure_string": "Hf1 B6\n1.0\n4.036073 0.000000 0.000000\n-0.000000 4.036073 0.000000\n-0.000000 -0.000000 4.036073\nHf B\n1 6\ndirect\n0.000000 0.000000 0.000000 Hf\n0.196877 0.500000 0.500000 B\n0.500000 0.500000 0.803122 B\n0.500000 0.500000 0.196877 B\n0.500000 0.196877 0.500000 B\n0.500000 0.803122 0.500000 B\n0.803122 0.500000 0.500000 B\n",
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"elements": [
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{
"id": "jvasp-56212",
"created_at": "2022-09-04T14:37:29.700134Z",
"updated_at": "2022-09-04T14:37:29.700158Z",
"structure_string": "Cr8 B4\n1.0\n4.044444 -0.000000 1.168638\n2.022222 3.673653 0.584319\n-0.000801 -0.000000 7.585635\nCr B\n8 4\ndirect\n0.792409 0.250000 0.415181 Cr\n0.207590 0.749999 0.584819 Cr\n0.209393 0.581213 0.250000 Cr\n0.042409 0.749999 0.915181 Cr\n0.790606 0.418786 0.750000 Cr\n0.540606 0.918786 0.250000 Cr\n0.957590 0.250000 0.084819 Cr\n0.459393 0.081213 0.750000 Cr\n0.750482 0.749999 0.499035 B\n0.500482 0.250000 0.999034 B\n0.499517 0.749999 0.000966 B\n0.249517 0.250000 0.500965 B\n",
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{
"id": "jvasp-45906",
"created_at": "2022-09-04T14:38:10.662294Z",
"updated_at": "2022-09-04T14:38:10.662317Z",
"structure_string": "Li2 Mn2 Co2 O8\n1.0\n-2.861885 1.606229 4.654204\n-2.861885 4.923436 -0.037035\n-2.861885 -1.606229 -4.654204\nLi Mn Co O\n2 2 2 8\ndirect\n0.749999 0.125318 0.624681 Li\n0.249998 0.874683 0.375317 Li\n0.499998 0.500001 -0.000001 Mn\n-0.000001 0.500000 0.499999 Mn\n0.499999 0.000000 -0.000000 Co\n-0.000001 0.500001 -0.000000 Co\n0.527864 0.737805 0.790060 O\n0.972131 0.737806 0.234327 O\n0.973263 0.286427 0.240308 O\n0.526733 0.732957 0.240308 O\n0.473264 0.267045 0.759690 O\n0.026733 0.713574 0.759690 O\n0.027866 0.262196 0.765670 O\n0.472133 0.262196 0.209937 O\n",
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"volume": 131.49882046683965,
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"formula_full": "Li2 Mn2 Co2 O8",
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"spacegroup": 74
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{
"id": "jvasp-101877",
"created_at": "2022-09-04T14:36:46.717235Z",
"updated_at": "2022-09-04T14:36:46.717243Z",
"structure_string": "Sn1 H12 C7 O4\n1.0\n5.157872 0.017882 0.081255\n-0.744614 6.207067 -0.378830\n0.106525 0.295824 7.022876\nSn H C O\n1 12 7 4\ndirect\n-0.002488 0.667457 0.638762 Sn\n0.996057 0.273634 0.483713 H\n0.143884 0.469705 0.318458 H\n0.080028 0.892031 0.963178 H\n0.767248 0.920780 0.868400 H\n0.055710 0.076451 0.772165 H\n0.327234 0.390856 0.517517 H\n0.347555 0.327153 0.029327 H\n0.623238 0.280836 0.297879 H\n0.835498 0.136507 0.157981 H\n0.488653 0.827522 0.124128 H\n0.263887 0.968309 0.261930 H\n0.465291 0.117066 0.899688 H\n0.471326 0.948216 0.238995 C\n0.630104 0.161887 0.181141 C\n0.525339 0.248838 0.000888 C\n0.717193 0.400653 0.888611 C\n0.136046 0.417814 0.466784 C\n0.975962 0.924537 0.835985 C\n0.571434 0.863438 0.419735 C\n0.435629 0.859684 0.571928 O\n0.629928 0.480670 0.737268 O\n0.954292 0.445538 0.930743 O\n0.803346 0.801312 0.405653 O\n",
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{
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"created_at": "2022-09-04T14:38:01.931893Z",
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"structure_string": "Li2 Fe3 Ni1 O8\n1.0\n5.768632 0.069010 0.048797\n2.944080 4.961278 0.048797\n2.944080 1.699765 4.661271\nLi Fe Ni O\n2 3 1 8\ndirect\n0.122445 0.122445 0.122445 Li\n0.497936 0.497937 0.497937 Li\n0.002053 0.501272 0.501271 Fe\n0.501270 0.002054 0.501271 Fe\n0.501270 0.501271 0.002054 Fe\n0.878250 0.878253 0.878252 Ni\n0.263444 0.263444 0.263444 O\n0.249153 0.249154 0.712867 O\n0.249153 0.712867 0.249154 O\n0.712866 0.249153 0.249154 O\n0.284057 0.747837 0.747837 O\n0.747835 0.284058 0.747837 O\n0.747835 0.747837 0.284058 O\n0.742425 0.742427 0.742427 O\n",
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{
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"created_at": "2022-09-04T14:35:56.581493Z",
"updated_at": "2022-09-04T14:35:56.581518Z",
"structure_string": "Li1 Be2 Ni1\n1.0\n-1.636812 1.636812 3.506679\n1.636812 -1.636812 3.506679\n1.636812 1.636812 -3.506679\nLi Be Ni\n1 2 1\ndirect\n0.500000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 Be\n0.250000 0.750000 0.500000 Be\n0.750000 0.250000 0.500000 Ni\n",
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{
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"created_at": "2022-09-04T14:36:55.861734Z",
"updated_at": "2022-09-04T14:36:55.861751Z",
"structure_string": "Li1 Ti1 O2\n1.0\n2.790038 0.000999 4.681173\n1.289971 2.473921 4.681175\n0.001648 0.000999 5.449560\nLi Ti O\n1 1 2\ndirect\n0.827935 0.827934 0.827932 Li\n0.001316 0.001316 0.001316 Ti\n0.591658 0.591658 0.591656 O\n0.412427 0.412427 0.412426 O\n",
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}