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{
"id": "jvasp-106677",
"created_at": "2022-09-04T14:38:47.627530Z",
"updated_at": "2022-09-04T14:38:47.627553Z",
"structure_string": "Ba2 Tb1 W1 O6\n1.0\n5.190130 0.043709 2.998250\n1.687745 4.908246 2.998250\n-0.001685 -0.001213 5.994609\nTb Ba W O\n1 2 1 6\ndirect\n0.500000 0.500001 0.500000 Tb\n0.250000 0.250000 0.249973 Ba\n0.750000 0.750002 0.750027 Ba\n0.000000 0.000000 0.000000 W\n0.766242 0.766244 0.233386 O\n0.233757 0.233758 0.766613 O\n0.766053 0.233605 0.233922 O\n0.233947 0.766396 0.766077 O\n0.766396 0.233948 0.766077 O\n0.233604 0.766054 0.233923 O\n",
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{
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"structure_string": "Mg2 Ga2 Mo2 S8\n1.0\n6.396804 0.000128 3.668107\n2.010174 5.938516 3.906019\n0.017665 0.303875 7.380215\nMg Ga Mo S\n2 2 2 8\ndirect\n0.861795 0.888204 0.888185 Mg\n0.109670 0.140287 0.140294 Mg\n0.504052 0.486924 0.486924 Ga\n0.022137 0.486917 0.486917 Ga\n0.497546 0.551992 -0.047083 Mo\n0.497548 -0.047087 0.551998 Mo\n0.780852 0.729821 0.729841 S\n0.273916 0.222548 0.729648 S\n0.273883 0.729651 0.222571 S\n0.707834 0.261726 0.261742 S\n0.721310 0.298212 0.759198 S\n0.259483 0.729861 0.729829 S\n0.268680 0.261733 0.261722 S\n0.721291 0.759219 0.298213 S\n",
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{
"id": "jvasp-107589",
"created_at": "2022-09-04T14:38:47.144978Z",
"updated_at": "2022-09-04T14:38:47.144997Z",
"structure_string": "Sr2 Mn3 Bi2 O2\n1.0\n4.111699 0.105717 -10.012992\n-0.062475 4.112584 -10.012992\n-0.101480 -0.105717 10.823852\nSr Mn Bi O\n2 3 2 2\ndirect\n0.579772 0.579772 -0.000000 Sr\n0.420227 0.420228 -0.000000 Sr\n0.000000 0.000000 0.000000 Mn\n0.249999 0.749999 0.499998 Mn\n0.750000 0.250000 0.500000 Mn\n0.835116 0.835117 -0.000001 Bi\n0.164883 0.164883 -0.000000 Bi\n-0.000001 0.499999 0.499999 O\n0.500000 -0.000000 0.500000 O\n",
"nsites": 9,
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],
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"density_atomic": 0.05154353900429791,
"volume": 174.60966347789088,
"volume_molar": 11.683599683556555,
"formula_full": "Sr2 Mn3 Bi2 O2",
"formula_reduced": "Sr2Mn3(BiO)2",
"formula_anonymous": "A2B2C2D3",
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"spacegroup": 139
},
{
"id": "jvasp-119744",
"created_at": "2022-09-04T14:38:53.703512Z",
"updated_at": "2022-09-04T14:38:53.703531Z",
"structure_string": "Li4 Ni3 O6 F1\n1.0\n4.921234 -0.028668 0.635872\n3.217800 3.723591 0.635872\n-0.028453 -0.012917 6.273904\nLi Ni O F\n4 3 6 1\ndirect\n0.424555 0.424553 0.711701 Li\n0.719087 0.719085 0.856832 Li\n0.280914 0.280913 0.143167 Li\n0.575446 0.575445 0.288298 Li\n0.142658 0.142656 0.571890 Ni\n0.000000 0.000000 0.000000 Ni\n0.857343 0.857342 0.428109 Ni\n0.195934 0.195932 0.854374 O\n0.658131 0.658130 0.561043 O\n0.941355 0.941353 0.703697 O\n0.804067 0.804067 0.145625 O\n0.341870 0.341869 0.438956 O\n0.058646 0.058646 0.296302 O\n0.500000 0.500000 -0.000000 F\n",
"nsites": 14,
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],
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"density_atomic": 0.12107814121149472,
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{
"id": "jvasp-110658",
"created_at": "2022-09-04T14:38:47.646279Z",
"updated_at": "2022-09-04T14:38:47.646312Z",
"structure_string": "K2 Li1 Lu1 Cl6\n1.0\n6.189549 -0.000000 3.573538\n2.063183 5.835563 3.573538\n-0.000000 -0.000000 7.147075\nK Li Lu Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750001 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500001 Li\n0.000000 0.000000 0.000000 Lu\n0.747394 0.252606 0.252607 Cl\n0.252606 0.252606 0.747395 Cl\n0.252606 0.747393 0.747395 Cl\n0.252606 0.747393 0.252607 Cl\n0.747394 0.252606 0.747395 Cl\n0.747394 0.747393 0.252607 Cl\n",
"nsites": 10,
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"density_atomic": 0.038737348706052104,
"volume": 258.1487978406136,
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"formula_full": "K2 Li1 Lu1 Cl6",
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"spacegroup": 225
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{
"id": "jvasp-111230",
"created_at": "2022-09-04T14:38:47.375350Z",
"updated_at": "2022-09-04T14:38:47.375378Z",
"structure_string": "K2 Li1 Ta1 F6\n1.0\n5.213466 -0.006390 -2.588232\n-1.654156 4.607817 -3.148174\n-0.004011 0.006390 5.820580\nK Li Ta F\n2 1 1 6\ndirect\n0.247367 0.747367 0.500001 K\n0.752634 0.252634 0.500001 K\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.000001 Ta\n0.767211 0.734542 0.501753 F\n0.232789 0.734542 0.967332 F\n0.232790 0.265458 0.498248 F\n0.752282 0.752283 0.000001 F\n0.247718 0.247718 0.000000 F\n0.767211 0.265458 0.032670 F\n",
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],
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"density": 4.512950813799668,
"density_atomic": 0.07150578374018132,
"volume": 139.8488272827739,
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"formula_full": "K2 Li1 Ta1 F6",
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"formula_anonymous": "ABC2D6",
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"spacegroup": 71
},
{
"id": "jvasp-119740",
"created_at": "2022-09-04T14:38:53.688239Z",
"updated_at": "2022-09-04T14:38:53.688272Z",
"structure_string": "Fe4 H8 O4 F10\n1.0\n6.452450 0.022608 -3.608854\n-1.645408 5.568043 -4.576896\n-0.008392 -0.022608 7.393096\nFe H O F\n4 8 4 10\ndirect\n0.500000 0.500000 -0.000000 Fe\n0.000000 0.000000 0.000000 Fe\n0.500000 0.000000 0.000000 Fe\n0.000000 -0.000000 0.500000 Fe\n0.520232 0.794989 0.487718 H\n0.692728 0.205010 0.725243 H\n0.979768 0.467486 0.274758 H\n0.807272 0.532514 0.512282 H\n0.192728 0.467486 0.487718 H\n0.020232 0.532513 0.725242 H\n0.307271 0.794989 0.274758 H\n0.479768 0.205010 0.512282 H\n0.441127 0.744469 0.303342 O\n0.941128 0.637785 0.696658 O\n0.558872 0.255530 0.696658 O\n0.058872 0.362215 0.303343 O\n0.178392 0.341181 0.760000 F\n0.581182 0.341182 0.162790 F\n0.821608 0.658818 0.240000 F\n0.678392 0.918392 0.837210 F\n0.918818 0.081608 0.760001 F\n0.750000 0.095712 0.345713 F\n0.250000 0.904287 0.654288 F\n0.081182 0.918392 0.240000 F\n0.321608 0.081608 0.162790 F\n0.418818 0.658818 0.837210 F\n",
"nsites": 26,
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],
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{
"id": "jvasp-122014",
"created_at": "2022-09-04T14:38:53.683805Z",
"updated_at": "2022-09-04T14:38:53.683834Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n2.818290 -0.101559 0.280331\n0.134111 5.686074 0.670894\n-0.006269 -0.127525 14.326188\nLi Mn Co O\n8 2 4 14\ndirect\n0.000059 0.503637 -0.000097 Li\n0.581613 0.782375 0.836888 Li\n0.146499 0.063418 0.707133 Li\n0.425703 0.219451 0.148574 Li\n0.854526 0.927145 0.290961 Li\n0.283488 0.638816 0.432933 Li\n0.709583 0.363982 0.580490 Li\n0.145529 0.580795 0.708722 Li\n-0.001143 -0.000209 0.002422 Mn\n0.574984 0.292670 0.850352 Mn\n0.856589 0.429400 0.286823 Co\n0.427616 0.715902 0.144886 Co\n0.713387 0.849690 0.572943 Co\n0.285509 0.141962 0.428860 Co\n0.789562 0.371606 0.421217 O\n0.496350 0.766513 0.006991 O\n0.066644 0.047808 0.866436 O\n0.636840 0.311655 0.726492 O\n0.924941 0.488665 0.149741 O\n0.354068 0.199672 0.291381 O\n0.782933 0.913365 0.433518 O\n0.215073 0.628199 0.569067 O\n0.500643 0.231454 0.999314 O\n0.070585 0.510883 0.859573 O\n0.648469 0.824472 0.702946 O\n0.930827 0.950456 0.138949 O\n0.360327 0.660316 0.279795 O\n0.218789 0.085880 0.562689 O\n",
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{
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"created_at": "2022-09-04T14:38:47.145769Z",
"updated_at": "2022-09-04T14:38:47.145793Z",
"structure_string": "K2 Tl1 In1 Br6\n1.0\n7.053072 -0.000000 4.072093\n2.351024 6.649700 4.072093\n-0.000000 -0.000000 8.144186\nK Tl In Br\n2 1 1 6\ndirect\n0.749999 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 Tl\n0.500000 0.500000 0.500000 In\n0.734068 0.265932 0.265932 Br\n0.265932 0.265932 0.734068 Br\n0.265932 0.734068 0.734068 Br\n0.265932 0.734068 0.265932 Br\n0.734068 0.265932 0.734068 Br\n0.734067 0.734068 0.265932 Br\n",
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{
"id": "jvasp-116872",
"created_at": "2022-09-04T14:38:47.384103Z",
"updated_at": "2022-09-04T14:38:47.384125Z",
"structure_string": "Li14 Ni2 O8 F4\n1.0\n5.161663 -0.026955 0.859308\n-3.056925 5.016728 0.912958\n-0.106765 0.420393 10.000787\nLi Ni O F\n14 2 8 4\ndirect\n0.130647 0.087074 0.206434 Li\n0.875392 0.883145 0.732614 Li\n0.979377 0.547482 0.285422 Li\n0.549158 0.044365 0.614960 Li\n0.486959 0.478970 0.925790 Li\n0.676848 0.701000 0.420002 Li\n0.709048 0.200840 0.085136 Li\n0.634840 0.147963 0.847423 Li\n0.212610 0.705122 0.982087 Li\n0.197865 0.192687 0.444365 Li\n0.596840 0.672763 0.141598 Li\n0.512574 0.017477 0.388543 Li\n0.112598 0.602053 0.752695 Li\n0.384826 0.381948 0.644536 Li\n0.064948 0.052170 0.925747 Ni\n0.021711 0.536074 0.512869 Ni\n0.965368 0.213574 0.614588 O\n0.660372 0.834856 0.933300 O\n0.633947 0.347979 0.466191 O\n0.058888 0.355986 0.925524 O\n0.232993 0.935323 0.799565 O\n0.351135 0.114512 0.023690 O\n0.103239 0.855932 0.386169 O\n0.390806 0.720503 0.559368 O\n0.702375 -0.062475 0.237781 F\n0.221467 0.397469 0.260914 F\n0.831531 0.520146 0.134862 F\n0.701637 0.515072 0.747837 F\n",
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{
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"created_at": "2022-09-04T14:38:53.263647Z",
"updated_at": "2022-09-04T14:38:53.263679Z",
"structure_string": "Al2 Co3 Ge1 O8\n1.0\n5.073135 0.079807 -2.916865\n-1.618679 4.724668 -3.050993\n-0.002611 -0.079807 5.851905\nAl Co Ge O\n2 3 1 8\ndirect\n0.617550 0.376071 0.241480 Al\n0.134592 0.376071 0.758521 Al\n0.245771 0.745771 0.500000 Co\n0.624780 0.394941 0.770161 Co\n0.624780 0.854619 0.229841 Co\n0.013723 0.013723 0.000000 Ge\n0.876760 0.138931 0.262173 O\n0.876760 0.614587 0.737829 O\n0.889165 0.142724 0.746441 O\n0.396284 0.142724 0.253561 O\n0.377671 0.598602 0.220932 O\n0.377671 0.156740 0.779068 O\n0.344976 0.597250 0.747726 O\n0.849525 0.597250 0.252276 O\n",
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{
"id": "jvasp-121786",
"created_at": "2022-09-04T14:38:55.473171Z",
"updated_at": "2022-09-04T14:38:55.473189Z",
"structure_string": "Li3 Co8 O4 F12\n1.0\n5.665763 0.027331 1.847424\n2.611400 5.028142 1.847424\n0.005770 0.003524 10.319021\nLi Co O F\n3 8 4 12\ndirect\n0.994694 0.994694 0.001649 Li\n0.828396 0.828394 0.554734 Li\n0.181885 0.181884 0.448640 Li\n0.022564 0.466093 0.006191 Co\n0.466093 0.022564 0.006191 Co\n0.274934 0.739657 0.739935 Co\n0.256140 0.256139 0.728394 Co\n0.739658 0.274933 0.739935 Co\n0.275334 0.745873 0.241411 Co\n0.745873 0.275334 0.241411 Co\n0.731329 0.731328 0.266597 Co\n0.647393 0.647393 0.121326 O\n0.111539 0.111539 0.130118 O\n0.368604 0.368602 0.859908 O\n0.111941 0.111940 0.653206 O\n0.106667 0.640040 0.128433 F\n0.354256 0.889623 0.879457 F\n0.889624 0.354255 0.879457 F\n0.875235 0.875233 0.890109 F\n0.132103 0.631180 0.626790 F\n0.638663 0.638661 0.620577 F\n0.631181 0.132102 0.626790 F\n0.378564 0.378563 0.360422 F\n0.362951 0.869684 0.375459 F\n0.875985 0.875984 0.359222 F\n0.869685 0.362950 0.375459 F\n0.640040 0.106666 0.128433 F\n",
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"spacegroup": 8
}
]
}