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{
"id": "jvasp-11776",
"created_at": "2022-09-04T14:37:08.715284Z",
"updated_at": "2022-09-04T14:37:08.715301Z",
"structure_string": "Li2 Mn2 V2 O8\n1.0\n5.189166 0.034760 0.000000\n-2.012398 4.783190 0.000000\n0.000000 -0.000000 6.298704\nLi Mn V O\n2 2 2 8\ndirect\n0.664490 0.335510 0.750000 Li\n0.335511 0.664489 0.250001 Li\n0.000000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.355112 0.644888 0.750000 V\n0.644888 0.355113 0.250001 V\n0.276020 0.240027 0.250001 O\n0.239397 0.760603 0.526425 O\n0.760605 0.239396 0.026426 O\n0.760605 0.239396 0.473573 O\n0.723978 0.759972 0.750000 O\n0.239397 0.760603 0.973574 O\n0.240026 0.276020 0.750000 O\n0.759972 0.723979 0.250001 O\n",
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{
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"structure_string": "Mg2 Ti4 S8\n1.0\n6.467362 -0.011243 -3.481537\n-1.737459 6.288043 -3.374871\n-0.380929 -0.376185 7.325595\nMg Ti S\n2 4 8\ndirect\n-0.000000 0.500001 0.000001 Mg\n0.000001 -0.000000 0.499999 Mg\n0.376641 0.626641 0.749999 Ti\n0.623358 0.373359 0.249999 Ti\n0.500001 -0.000000 0.499999 Ti\n0.000000 0.000000 0.000000 Ti\n0.750638 0.764386 0.513778 S\n0.750608 0.236860 0.986221 S\n0.233494 0.239519 0.993958 S\n0.249361 0.235613 0.486221 S\n0.254439 0.760464 0.493958 S\n0.249391 0.763140 0.013779 S\n0.745559 0.239534 0.506039 S\n0.766505 0.760481 0.006040 S\n",
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{
"id": "jvasp-53411",
"created_at": "2022-09-04T14:38:33.600860Z",
"updated_at": "2022-09-04T14:38:33.600887Z",
"structure_string": "Sm4 Pb2 Se8\n1.0\n7.319603 -0.010931 -2.581177\n-3.669267 6.333497 -2.581177\n0.006310 0.010931 7.761381\nSm Pb Se\n4 2 8\ndirect\n0.117000 0.750000 0.867000 Sm\n0.250000 0.617000 0.367000 Sm\n0.383000 0.250000 0.632999 Sm\n0.750000 0.883000 0.132999 Sm\n0.625000 0.375000 0.250000 Pb\n0.875000 0.125000 0.749999 Pb\n0.009776 0.858304 0.497508 Se\n0.141697 0.139205 0.151473 Se\n0.487732 0.990224 0.348527 Se\n0.358303 0.509776 0.997508 Se\n0.639205 0.641697 0.651472 Se\n0.490223 0.987733 0.848527 Se\n0.860795 0.512268 0.002491 Se\n0.012268 0.360795 0.502491 Se\n",
"nsites": 14,
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"density": 7.601275884903021,
"density_atomic": 0.03889866872051219,
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"formula_full": "Sm4 Pb2 Se8",
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"spacegroup": 122
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{
"id": "jvasp-51075",
"created_at": "2022-09-04T14:38:33.607638Z",
"updated_at": "2022-09-04T14:38:33.607662Z",
"structure_string": "Ca4 Fe2 Cl2 O6\n1.0\n3.796300 -0.000000 0.000000\n-0.000000 3.796300 0.000000\n-0.000000 0.000000 13.829199\nCa Fe Cl O\n4 2 2 6\ndirect\n0.000000 0.000000 0.661204 Ca\n0.000000 0.000000 0.906736 Ca\n0.500000 0.500000 0.093273 Ca\n0.500000 0.500000 0.338795 Ca\n0.000000 0.000000 0.208485 Fe\n0.500000 0.500000 0.791520 Fe\n0.000000 0.000000 0.422946 Cl\n0.500000 0.500000 0.577031 Cl\n0.500000 0.000000 0.229663 O\n0.500000 0.500000 0.931219 O\n0.000000 0.000000 0.068784 O\n0.500000 0.000000 0.770333 O\n0.000000 0.500000 0.229663 O\n0.000000 0.500000 0.770333 O\n",
"nsites": 14,
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"elements": [
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"density_atomic": 0.07024411734186263,
"volume": 199.3049458058543,
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"formula_full": "Ca4 Fe2 Cl2 O6",
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"formula_anonymous": "ABC2D3",
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{
"id": "jvasp-53457",
"created_at": "2022-09-04T14:38:30.493022Z",
"updated_at": "2022-09-04T14:38:30.493039Z",
"structure_string": "Pr4 Pb2 Se8\n1.0\n7.415178 -0.002867 -2.619906\n-3.710073 6.420299 -2.619906\n0.001656 0.002867 7.864400\nPr Pb Se\n4 2 8\ndirect\n0.117052 0.750000 0.867051 Pr\n0.250001 0.617051 0.367051 Pr\n0.382950 0.250000 0.632949 Pr\n0.750001 0.882949 0.132948 Pr\n0.625000 0.375000 0.250000 Pb\n0.875001 0.125000 0.750000 Pb\n0.007168 0.855085 0.498563 Se\n0.008605 0.356521 0.501437 Se\n0.491396 0.992832 0.347916 Se\n0.144916 0.143479 0.152083 Se\n0.355085 0.507168 0.998563 Se\n0.643480 0.644916 0.652083 Se\n0.492834 0.991396 0.847916 Se\n0.856521 0.508604 0.001436 Se\n",
"nsites": 14,
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{
"id": "jvasp-56651",
"created_at": "2022-09-04T14:38:32.496818Z",
"updated_at": "2022-09-04T14:38:32.496847Z",
"structure_string": "Rb6 Fe2 O6\n1.0\n6.714635 0.011484 -0.859489\n-1.227353 6.126253 -2.756317\n0.009921 0.061442 6.828673\nRb Fe O\n6 2 6\ndirect\n0.000000 0.260843 0.739156 Rb\n0.000000 0.739157 0.260842 Rb\n0.500000 0.185812 0.814187 Rb\n0.500001 0.814186 0.185812 Rb\n0.344068 0.626237 0.626236 Rb\n0.655934 0.373762 0.373762 Rb\n0.854207 0.831330 0.831330 Fe\n0.145794 0.168668 0.168668 Fe\n0.266365 0.422008 0.154140 O\n0.733635 0.577990 0.845858 O\n0.154949 0.907232 0.907231 O\n0.266365 0.154140 0.422008 O\n0.733636 0.845858 0.577990 O\n0.845052 0.092767 0.092767 O\n",
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"volume": 282.2513756598494,
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"formula_full": "Rb6 Fe2 O6",
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"formula_anonymous": "AB3C3",
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"spacegroup": 12
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{
"id": "jvasp-27009",
"created_at": "2022-09-04T14:38:32.893973Z",
"updated_at": "2022-09-04T14:38:32.893999Z",
"structure_string": "Er2 Ni8 As4\n1.0\n7.237703 0.000000 0.000000\n-0.000000 7.237703 0.000000\n0.000000 0.000000 3.781054\nEr Ni As\n2 8 4\ndirect\n0.000000 0.000000 0.499999 Er\n0.500000 0.500000 0.000000 Er\n0.088446 0.346036 0.000000 Ni\n0.846035 0.411554 0.499999 Ni\n0.153964 0.588445 0.499999 Ni\n0.911554 0.653964 0.000000 Ni\n0.411554 0.846035 0.499999 Ni\n0.588445 0.153964 0.499999 Ni\n0.346036 0.088446 0.000000 Ni\n0.653964 0.911554 0.000000 Ni\n0.782500 0.217499 0.000000 As\n0.717499 0.717499 0.499999 As\n0.282501 0.282501 0.499999 As\n0.217499 0.782500 0.000000 As\n",
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{
"id": "jvasp-116639",
"created_at": "2022-09-04T14:38:32.576111Z",
"updated_at": "2022-09-04T14:38:32.576138Z",
"structure_string": "Ti2 Fe4 O8\n1.0\n2.940350 -0.012933 0.009898\n-1.447515 4.805822 -0.005719\n-0.034932 0.001913 10.352539\nTi Fe O\n2 4 8\ndirect\n0.867098 0.733300 0.573129 Ti\n0.132891 0.266711 0.073131 Ti\n0.589720 0.180268 0.802450 Fe\n0.868642 0.738379 0.914177 Fe\n0.410257 0.819710 0.302438 Fe\n0.131408 0.261634 0.414175 Fe\n0.217653 0.436450 0.882767 O\n0.782363 0.563544 0.382764 O\n0.754770 0.510893 0.103506 O\n0.245220 0.489105 0.603505 O\n0.494828 0.988657 0.492624 O\n0.505171 0.011336 0.992637 O\n0.035113 0.070013 0.231354 O\n0.964876 0.929996 0.731347 O\n",
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{
"id": "jvasp-20120",
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"updated_at": "2022-09-04T14:38:32.613121Z",
"structure_string": "Yb8 As6\n1.0\n7.183565 0.000000 -2.539774\n-3.591783 6.221150 -2.539774\n-0.000000 -0.000000 7.619322\nYb As\n8 6\ndirect\n0.354488 0.500000 0.000001 Yb\n0.645513 0.645512 0.645513 Yb\n0.500000 -0.000000 0.354488 Yb\n0.000000 0.354488 0.500000 Yb\n0.500000 -0.000000 0.854488 Yb\n0.000000 0.854488 0.500000 Yb\n0.854489 0.500000 0.000001 Yb\n0.145512 0.145512 0.145512 Yb\n0.750001 0.875000 0.125001 As\n0.625001 0.375000 0.250001 As\n0.875001 0.125000 0.750001 As\n0.125000 0.750000 0.875000 As\n0.375000 0.250000 0.625000 As\n0.250000 0.625000 0.375001 As\n",
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{
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"updated_at": "2022-09-04T14:38:32.636432Z",
"structure_string": "Mo6 S8\n1.0\n6.471816 -0.009135 -0.158213\n-0.161904 6.469797 -0.158213\n-0.008922 -0.009135 6.473744\nMo S\n6 8\ndirect\n0.594783 0.450002 0.785885 Mo\n0.450002 0.785886 0.594782 Mo\n0.785885 0.594783 0.450002 Mo\n0.405219 0.550000 0.214116 Mo\n0.549999 0.214116 0.405218 Mo\n0.214116 0.405219 0.549999 Mo\n0.868753 0.264255 0.612361 S\n0.264254 0.612362 0.868752 S\n0.612362 0.868753 0.264254 S\n0.131249 0.735747 0.387639 S\n0.735747 0.387640 0.131249 S\n0.387640 0.131249 0.735746 S\n0.218348 0.218348 0.218348 S\n0.781654 0.781654 0.781653 S\n",
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{
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"created_at": "2022-09-04T14:38:32.691538Z",
"updated_at": "2022-09-04T14:38:32.691564Z",
"structure_string": "K3 Ca1 P2 O8\n1.0\n5.726410 -0.027128 0.158575\n2.882777 4.947939 0.158575\n-0.214140 -0.122397 7.399958\nK Ca P O\n3 1 2 8\ndirect\n0.000000 0.000000 0.000000 K\n0.333404 0.333403 0.687889 K\n0.666597 0.666597 0.312113 K\n0.000000 -0.000000 0.500000 Ca\n0.333177 0.333177 0.241302 P\n0.666823 0.666822 0.758700 P\n0.332980 0.332980 0.033839 O\n0.667021 0.667019 0.966163 O\n0.186176 0.186176 0.313874 O\n0.813825 0.813824 0.686128 O\n0.186247 0.627348 0.313764 O\n0.627349 0.186247 0.313764 O\n0.813753 0.372651 0.686237 O\n0.372652 0.813753 0.686237 O\n",
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{
"id": "jvasp-53468",
"created_at": "2022-09-04T14:38:32.751047Z",
"updated_at": "2022-09-04T14:38:32.751078Z",
"structure_string": "Dy4 Pb2 S8\n1.0\n6.931494 0.000000 -2.465663\n-3.458672 6.015104 -2.445650\n-0.014151 0.000000 7.356962\nDy Pb S\n4 2 8\ndirect\n0.250000 0.630121 0.380121 Dy\n0.619878 0.369878 0.250000 Dy\n0.750000 0.869878 0.119878 Dy\n0.880121 0.130121 0.750000 Dy\n0.125000 0.750000 0.875000 Pb\n0.375000 0.250000 0.625000 Pb\n0.981937 0.848570 0.486119 S\n0.986118 0.348571 0.481937 S\n0.133366 0.151429 0.137548 S\n0.366633 0.504181 0.018063 S\n0.518062 0.004182 0.866634 S\n0.637548 0.651429 0.633366 S\n0.513881 0.995818 0.362452 S\n0.862451 0.495818 0.013881 S\n",
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}
]
}