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{
"id": "jvasp-85668",
"created_at": "2022-09-04T14:38:17.851618Z",
"updated_at": "2022-09-04T14:38:17.851653Z",
"structure_string": "Mn2 H4 Se2 O10\n1.0\n3.154400 4.132691 -1.635269\n-3.154400 4.132691 1.635269\n0.068154 0.000000 7.882406\nMn H Se O\n2 4 2 10\ndirect\n0.500000 0.500000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.417713 0.160290 0.794193 H\n0.160289 0.417714 0.705808 H\n0.582286 0.839710 0.205807 H\n0.839710 0.582286 0.294193 H\n0.838070 0.838071 0.750000 Se\n0.161929 0.161929 0.250000 Se\n0.405155 0.159928 0.157535 O\n0.159928 0.405155 0.342465 O\n0.594844 0.840073 0.842465 O\n0.840072 0.594845 0.657536 O\n0.132801 0.768568 0.922049 O\n0.867198 0.231432 0.077952 O\n0.768567 0.132802 0.577952 O\n0.359639 0.359640 0.750000 O\n0.231432 0.867199 0.422049 O\n0.640360 0.640360 0.250000 O\n",
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{
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"updated_at": "2022-09-04T14:38:17.839780Z",
"structure_string": "Li2 Mn1 Ni1 O4\n1.0\n2.835922 0.000000 0.000000\n-0.000000 4.731283 1.795904\n-0.000000 0.090723 5.127187\nLi Mn Ni O\n2 1 1 4\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 -0.000000 0.500000 Li\n0.000000 0.499999 0.500000 Mn\n0.500000 0.500000 -0.000000 Ni\n0.000000 0.289576 0.256869 O\n0.500000 0.260000 0.726827 O\n0.000000 0.710423 0.743131 O\n0.500000 0.739999 0.273174 O\n",
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"volume": 68.33222941369945,
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"formula_full": "Li2 Mn1 Ni1 O4",
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{
"id": "jvasp-87211",
"created_at": "2022-09-04T14:38:17.839324Z",
"updated_at": "2022-09-04T14:38:17.839348Z",
"structure_string": "Pb12 Br8 O8\n1.0\n5.943695 -0.000000 0.000000\n-0.000000 9.911420 0.000000\n0.000000 0.000000 12.317916\nPb Br O\n12 8 8\ndirect\n0.250000 0.077421 0.079299 Pb\n0.749999 0.922579 0.920702 Pb\n0.749999 0.577421 0.420701 Pb\n0.250000 0.422579 0.579299 Pb\n0.250000 0.366103 0.287357 Pb\n0.749999 0.633897 0.712643 Pb\n0.749999 0.866103 0.212643 Pb\n0.250000 0.133897 0.787357 Pb\n0.250000 0.790468 0.556369 Pb\n0.749999 0.209532 0.443631 Pb\n0.749999 0.290468 0.943631 Pb\n0.250000 0.709531 0.056369 Pb\n0.250000 0.693629 0.309971 Br\n0.749999 0.306371 0.690029 Br\n0.749999 0.193629 0.190029 Br\n0.250000 0.806371 0.809972 Br\n0.749999 0.927276 0.629386 Br\n0.749999 0.572724 0.129385 Br\n0.250000 0.072724 0.370615 Br\n0.250000 0.427276 0.870615 Br\n0.996457 0.112330 0.922692 O\n0.996457 0.387670 0.422692 O\n0.496457 0.612330 0.577309 O\n0.003542 0.887670 0.077308 O\n0.503542 0.112330 0.922692 O\n0.003542 0.612330 0.577309 O\n0.503542 0.387670 0.422692 O\n0.496457 0.887670 0.077308 O\n",
"nsites": 28,
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"elements": [
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],
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"density_atomic": 0.038585878967064224,
"volume": 725.6540669683844,
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"formula_full": "Pb12 Br8 O8",
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{
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"created_at": "2022-09-04T14:38:17.835421Z",
"updated_at": "2022-09-04T14:38:17.835446Z",
"structure_string": "Pr2 Ga3 Cu1\n1.0\n4.402749 -0.000000 0.000000\n-2.201375 3.812893 0.000000\n-0.000000 -0.000000 7.929595\nPr Ga Cu\n2 3 1\ndirect\n0.333334 0.666666 0.734492 Pr\n0.333334 0.666666 0.263707 Pr\n0.666667 0.333333 0.489675 Ga\n0.666667 0.333333 0.033432 Ga\n0.000000 0.000000 0.965863 Ga\n0.000000 0.000000 0.512829 Cu\n",
"nsites": 6,
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],
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{
"id": "jvasp-17329",
"created_at": "2022-09-04T14:38:17.832073Z",
"updated_at": "2022-09-04T14:38:17.832100Z",
"structure_string": "Cr4 B2\n1.0\n4.069820 0.003425 -1.085466\n-2.401300 3.285911 -1.085466\n-0.001738 -0.003425 4.212086\nCr B\n4 2\ndirect\n0.834521 0.665480 0.499999 Cr\n0.334521 0.834521 0.169040 Cr\n0.165479 0.334520 0.500000 Cr\n0.665479 0.165479 0.830958 Cr\n0.750001 0.750001 -0.000001 B\n0.250000 0.250000 -0.000000 B\n",
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"elements": [
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{
"id": "jvasp-44135",
"created_at": "2022-09-04T14:38:17.827000Z",
"updated_at": "2022-09-04T14:38:17.827009Z",
"structure_string": "Li4 Mn3 Fe2 Cu3 O16\n1.0\n-5.648288 -0.003003 0.001179\n2.821350 5.091525 0.094542\n-0.001772 -0.379694 -9.227918\nLi Mn Fe Cu O\n4 3 2 3 16\ndirect\n0.661686 0.323339 0.101479 Li\n0.991856 0.983686 0.001883 Li\n0.008787 0.017566 0.512594 Li\n0.344864 0.689718 0.600046 Li\n0.825636 0.651250 0.785461 Mn\n0.663144 0.832006 0.286393 Mn\n0.168880 0.832003 0.286392 Mn\n0.667868 0.335718 0.516561 Fe\n0.323617 0.647206 0.010098 Fe\n0.170992 0.341958 0.288379 Cu\n0.833007 0.171076 0.791366 Cu\n0.338093 0.171077 0.791365 Cu\n0.159713 0.319389 0.923638 O\n0.638285 0.784538 0.909080 O\n0.346576 0.693126 0.393000 O\n0.039903 0.530731 0.156809 O\n0.490865 0.530739 0.156808 O\n0.840364 0.680701 0.395263 O\n0.542900 0.511208 0.641799 O\n0.532549 0.065085 0.642509 O\n0.337558 0.161299 0.404057 O\n0.992882 0.985749 0.190962 O\n0.992800 0.985580 0.703949 O\n0.673053 0.346082 0.888299 O\n0.476074 0.952135 0.159033 O\n0.823745 0.161300 0.404054 O\n0.968326 0.511200 0.641805 O\n0.146273 0.784535 0.909082 O\n",
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"formula_full": "Li4 Mn3 Fe2 Cu3 O16",
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{
"id": "jvasp-58582",
"created_at": "2022-09-04T14:38:17.826684Z",
"updated_at": "2022-09-04T14:38:17.826707Z",
"structure_string": "Ni4 O8\n1.0\n2.807415 0.000000 0.000000\n-1.403708 4.519586 0.000000\n-0.000000 -0.000000 9.190891\nNi O\n4 8\ndirect\n0.863072 0.726142 0.075646 Ni\n0.136930 0.273859 0.924354 Ni\n0.863072 0.726142 0.424354 Ni\n0.136930 0.273859 0.575646 Ni\n0.232467 0.464934 0.389454 O\n0.767534 0.535067 0.610546 O\n0.767534 0.535067 0.889454 O\n0.232467 0.464934 0.110546 O\n0.953715 0.907429 0.250000 O\n0.046286 0.092572 0.750000 O\n0.500001 -0.000000 0.000000 O\n0.500001 -0.000000 0.500000 O\n",
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"formula_full": "Ni4 O8",
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"spacegroup": 63
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{
"id": "jvasp-64539",
"created_at": "2022-09-04T14:38:17.826174Z",
"updated_at": "2022-09-04T14:38:17.826196Z",
"structure_string": "Ba4 Mg1 Si1\n1.0\n0.000000 5.014834 5.014834\n5.014834 -0.000000 5.014834\n5.014834 5.014834 -0.000000\nBa Mg Si\n4 1 1\ndirect\n0.120884 0.626372 0.626372 Ba\n0.626372 0.626372 0.626372 Ba\n0.626372 0.120884 0.626372 Ba\n0.626372 0.626372 0.120884 Ba\n0.250000 0.250000 0.250000 Mg\n0.000000 0.000000 0.000000 Si\n",
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"formula_full": "Ba4 Mg1 Si1",
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{
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"structure_string": "Y3 Pd3 Pb3\n1.0\n7.843692 -0.000000 0.000000\n-3.921846 6.792836 0.000000\n-0.000000 -0.000000 3.866004\nY Pd Pb\n3 3 3\ndirect\n0.398034 0.000000 0.500000 Y\n-0.000000 0.398035 0.500000 Y\n0.601965 0.601966 0.500000 Y\n0.000000 0.000000 0.500000 Pd\n0.333333 0.666667 -0.000000 Pd\n0.666666 0.333334 -0.000000 Pd\n0.731550 0.000000 -0.000000 Pb\n-0.000000 0.731551 -0.000000 Pb\n0.268449 0.268450 -0.000000 Pb\n",
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"structure_string": "Ca1 Mg1 Ni4\n1.0\n4.283372 0.000000 2.473006\n1.427790 4.038402 2.473006\n-0.000000 -0.000000 4.946012\nCa Mg Ni\n1 1 4\ndirect\n0.000000 0.000000 0.000000 Ca\n0.250000 0.250000 0.250000 Mg\n0.624261 0.624261 0.624262 Ni\n0.624261 0.624261 0.127217 Ni\n0.127216 0.624261 0.624261 Ni\n0.624261 0.127216 0.624261 Ni\n",
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{
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"structure_string": "K2 Y1 Ag1 F6\n1.0\n5.557927 -0.000000 3.208871\n1.852642 5.240064 3.208871\n-0.000000 -0.000000 6.417741\nK Y Ag F\n2 1 1 6\ndirect\n0.750000 0.749999 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Y\n0.000000 0.000000 0.000000 Ag\n0.737261 0.262739 0.262739 F\n0.262739 0.262739 0.737261 F\n0.262739 0.737260 0.737261 F\n0.262739 0.737260 0.262739 F\n0.737261 0.262739 0.737260 F\n0.737261 0.737260 0.262739 F\n",
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{
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"structure_string": "Na1 Bi1 Te2\n1.0\n4.303035 -0.008354 6.730222\n1.961363 3.830044 6.730222\n-0.013693 -0.008354 7.988230\nNa Bi Te\n1 1 2\ndirect\n0.499999 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Bi\n0.252582 0.252582 0.252582 Te\n0.747417 0.747419 0.747418 Te\n",
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}
]
}