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{
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{
"id": "jvasp-121346",
"created_at": "2022-09-04T14:38:50.204053Z",
"updated_at": "2022-09-04T14:38:50.204082Z",
"structure_string": "Li2 Zr6 Mn1 Cl15\n1.0\n8.472628 -0.005770 -2.907234\n-4.322129 7.287294 -2.907234\n0.003289 0.005770 8.957534\nLi Zr Mn Cl\n2 6 1 15\ndirect\n0.250000 0.750000 0.500000 Li\n0.750000 0.250000 0.500000 Li\n0.760457 0.760456 0.000001 Zr\n-0.000000 0.230720 0.230721 Zr\n0.230721 0.000000 0.230721 Zr\n0.239543 0.239543 0.000000 Zr\n-0.000000 0.769279 0.769279 Zr\n0.769280 0.000000 0.769279 Zr\n0.000000 0.000000 0.000000 Mn\n0.753679 0.753678 0.507358 Cl\n0.252536 0.502949 0.250415 Cl\n0.002121 0.252536 0.749585 Cl\n0.753679 0.246321 0.000000 Cl\n0.252536 0.002121 0.749585 Cl\n0.502950 0.252536 0.250415 Cl\n0.500000 0.000000 0.500000 Cl\n0.747464 -0.002121 0.250415 Cl\n-0.002122 0.747464 0.250415 Cl\n0.246321 0.246321 0.492642 Cl\n0.497050 0.747464 0.749586 Cl\n-0.000000 0.500000 0.500000 Cl\n0.500000 0.500000 0.000000 Cl\n0.246321 0.753678 0.000000 Cl\n0.747464 0.497050 0.749586 Cl\n",
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"formula_full": "Li2 Zr6 Mn1 Cl15",
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{
"id": "jvasp-115656",
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"structure_string": "Be1 Sn1 Te1\n1.0\n4.374846 0.870938 0.000000\n0.735613 6.212925 0.000000\n0.000000 0.000000 3.129507\nBe Sn Te\n1 1 1\ndirect\n-0.027936 -0.180004 0.000000 Be\n0.391307 -0.010679 0.000000 Sn\n-0.091344 0.454974 0.000000 Te\n",
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},
{
"id": "jvasp-119057",
"created_at": "2022-09-04T14:38:50.207974Z",
"updated_at": "2022-09-04T14:38:50.208004Z",
"structure_string": "Mg2 Si2 H12 O12\n1.0\n5.164977 -0.000000 0.000000\n0.000000 5.115752 0.006663\n-0.000000 -0.001061 7.320674\nMg Si H O\n2 2 12 12\ndirect\n0.008020 0.752297 0.251245 Mg\n0.508020 0.247703 0.748754 Mg\n0.507691 0.252156 0.249337 Si\n0.007690 0.747844 0.750662 Si\n0.687660 0.591294 0.952096 H\n0.187660 0.408706 0.047903 H\n0.354413 0.929380 0.450097 H\n0.957505 0.227834 0.268950 H\n0.457505 0.772166 0.731049 H\n0.854414 0.070620 0.549902 H\n0.042689 0.299399 0.774465 H\n0.708413 0.035013 0.013195 H\n0.208412 0.964987 0.986804 H\n0.794988 0.539872 0.509801 H\n0.294987 0.460128 0.490198 H\n0.542690 0.700601 0.225534 H\n0.849866 0.052806 0.685640 O\n0.349866 0.947194 0.314359 O\n0.666861 0.560970 0.187029 O\n0.166861 0.439030 0.812970 O\n0.812839 0.111549 0.311198 O\n0.041963 0.870600 0.980290 O\n0.541964 0.129399 0.019708 O\n0.963984 0.628920 0.520413 O\n0.463984 0.371079 0.479586 O\n0.204111 0.399989 0.184393 O\n0.312838 0.888451 0.688801 O\n0.704111 0.600011 0.815606 O\n",
"nsites": 28,
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"elements": [
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"H",
"O"
],
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"density": 2.651517561161086,
"density_atomic": 0.14475347795265844,
"volume": 193.43231261881934,
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"formula_full": "Mg2 Si2 H12 O12",
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{
"id": "jvasp-117884",
"created_at": "2022-09-04T14:38:50.213813Z",
"updated_at": "2022-09-04T14:38:50.213845Z",
"structure_string": "C1 S1 Cl1\n1.0\n3.845350 -0.000000 0.000000\n0.000000 3.845350 0.000000\n0.000000 0.000000 6.390978\nC S Cl\n1 1 1\ndirect\n0.000000 0.000000 0.275179 C\n0.000000 0.000000 0.031142 S\n0.000000 0.000000 0.617263 Cl\n",
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{
"id": "jvasp-115730",
"created_at": "2022-09-04T14:38:50.216598Z",
"updated_at": "2022-09-04T14:38:50.216621Z",
"structure_string": "Rb1 Sn1 Br1\n1.0\n6.228276 -0.731955 0.000000\n-0.724449 5.856431 0.000000\n0.000000 0.000000 3.503983\nRb Sn Br\n1 1 1\ndirect\n0.448356 0.029734 0.000000 Rb\n0.011306 0.419415 0.000000 Sn\n-0.087428 -0.130277 0.000000 Br\n",
"nsites": 3,
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],
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"density": 3.7453254218108842,
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"volume": 125.95138576288636,
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{
"id": "jvasp-118802",
"created_at": "2022-09-04T14:38:50.219641Z",
"updated_at": "2022-09-04T14:38:50.219672Z",
"structure_string": "Na3 Se1\n1.0\n3.977003 -0.414576 0.353239\n-0.852463 -7.895594 0.342584\n0.218686 -1.381194 -4.083933\nNa Se\n3 1\ndirect\n0.898825 0.894302 0.010774 Na\n0.398742 0.262558 0.326989 Na\n0.398610 0.583252 0.666661 Na\n0.898651 0.528600 0.193957 Se\n",
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"formula_full": "Na3 Se1",
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"spacegroup": 38
},
{
"id": "jvasp-111974",
"created_at": "2022-09-04T14:38:50.219880Z",
"updated_at": "2022-09-04T14:38:50.219911Z",
"structure_string": "Li5 V1 O4 F1\n1.0\n4.890183 0.050066 1.468406\n3.300735 3.608539 1.468406\n0.040758 0.018205 5.766299\nLi V O F\n5 1 4 1\ndirect\n0.670039 0.670040 0.109402 Li\n0.698621 0.698624 0.655581 Li\n0.287408 0.287410 0.304930 Li\n0.316581 0.316583 0.854793 Li\n0.987679 0.987682 0.478691 Li\n0.975157 0.975159 0.017678 V\n0.134990 0.134990 0.150718 O\n0.487957 0.487960 0.990751 O\n0.826620 0.826623 0.310987 O\n0.853649 0.853653 0.804950 O\n0.159932 0.159933 0.648031 F\n",
"nsites": 11,
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"elements": [
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{
"id": "jvasp-119511",
"created_at": "2022-09-04T14:38:50.219937Z",
"updated_at": "2022-09-04T14:38:50.219947Z",
"structure_string": "Mn4 C6 N12\n1.0\n3.035458 -0.024232 -9.364990\n4.522877 2.621931 -0.000000\n-0.051642 0.089084 28.111784\nMn C N\n4 6 12\ndirect\n0.999974 0.000019 0.165984 Mn\n0.999975 0.000008 0.665985 Mn\n0.000031 0.999981 0.834035 Mn\n0.000029 0.999990 0.334035 Mn\n0.977582 0.674186 0.075865 C\n0.000006 0.674127 0.750011 C\n0.022419 0.651765 0.424153 C\n0.977583 0.348233 0.575866 C\n0.022420 0.325815 0.924153 C\n0.000004 0.325868 0.250010 C\n0.106350 0.637243 0.408903 N\n0.017903 0.362806 0.546079 N\n0.875570 0.380804 0.165306 N\n0.106351 0.256406 0.908903 N\n0.124432 0.256373 0.334712 N\n0.893658 0.743591 0.091118 N\n0.893659 0.362752 0.591118 N\n0.982098 0.637195 0.453940 N\n0.124434 0.619194 0.834713 N\n0.017902 0.619292 0.046078 N\n0.982099 0.380708 0.953940 N\n0.875572 0.743626 0.665307 N\n",
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"formula_full": "Mn4 C6 N12",
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{
"id": "jvasp-119630",
"created_at": "2022-09-04T14:38:50.219989Z",
"updated_at": "2022-09-04T14:38:50.220015Z",
"structure_string": "Nb8 Fe2 S16\n1.0\n6.674036 0.000000 0.000000\n-3.337018 5.779885 0.000000\n0.000000 0.000000 11.667544\nNb Fe S\n8 2 16\ndirect\n0.000000 0.000000 0.250000 Nb\n0.000000 0.000000 0.750000 Nb\n0.493468 0.986937 0.750000 Nb\n0.013064 0.506533 0.750000 Nb\n0.493468 0.506533 0.750000 Nb\n0.506533 0.013064 0.250000 Nb\n0.986937 0.493468 0.250000 Nb\n0.506533 0.493468 0.250000 Nb\n0.000000 0.000000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.835356 0.670711 0.614409 S\n0.164645 0.835356 0.385590 S\n0.670711 0.835356 0.385590 S\n0.164645 0.329290 0.385590 S\n0.164645 0.835356 0.114410 S\n0.670711 0.835356 0.114410 S\n0.164645 0.329290 0.114410 S\n0.666667 0.333334 0.389453 S\n0.329290 0.164645 0.885590 S\n0.835356 0.670711 0.885590 S\n0.333334 0.666667 0.610547 S\n0.329290 0.164645 0.614409 S\n0.666667 0.333334 0.110547 S\n0.333334 0.666667 0.889452 S\n0.835356 0.164645 0.885590 S\n0.835356 0.164645 0.614409 S\n",
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],
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{
"id": "jvasp-119257",
"created_at": "2022-09-04T14:38:50.220457Z",
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"structure_string": "Li8 V4 O8 F4\n1.0\n4.981573 0.019400 -1.118178\n-1.440149 5.461019 1.065578\n-0.014711 -0.003450 7.749259\nLi V O F\n8 4 8 4\ndirect\n0.500006 0.666669 0.833343 Li\n0.500003 0.166661 0.833344 Li\n0.000004 0.166665 0.333338 Li\n0.000004 0.666668 0.333339 Li\n0.479170 0.493240 0.506390 Li\n0.479166 0.993238 0.506390 Li\n0.520827 0.340080 0.160274 Li\n0.520827 0.840081 0.160272 Li\n0.014658 0.335538 0.672533 V\n0.985340 0.997795 -0.005868 V\n0.014656 0.835537 0.672531 V\n0.985338 0.497796 -0.005871 V\n0.761851 0.503070 0.749577 O\n0.761853 0.003069 0.749578 O\n0.238149 0.330266 0.917085 O\n0.238148 0.830268 0.917083 O\n0.226744 0.161540 0.580652 O\n0.226745 0.661539 0.580652 O\n0.773248 0.671794 0.086008 O\n0.773247 0.171793 0.086007 O\n0.254133 0.501910 0.246699 F\n0.745871 0.831434 0.419975 F\n0.745873 0.331435 0.419975 F\n0.254132 0.001907 0.246701 F\n",
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{
"id": "jvasp-123336",
"created_at": "2022-09-04T14:38:50.220544Z",
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"structure_string": "Ho1 Ag3\n1.0\n4.359893 0.000000 0.000000\n0.000000 4.359893 0.000000\n-0.000000 0.000000 4.359893\nHo Ag\n1 3\ndirect\n0.000000 0.000000 0.000000 Ho\n0.000000 0.500000 0.500000 Ag\n0.500000 0.000000 0.500000 Ag\n0.500000 0.500000 0.000000 Ag\n",
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},
{
"id": "jvasp-117908",
"created_at": "2022-09-04T14:38:50.227188Z",
"updated_at": "2022-09-04T14:38:50.227209Z",
"structure_string": "Ru1 C1 N1\n1.0\n2.380582 1.374430 1.710945\n-2.380582 1.374430 1.710945\n-0.000000 -2.748859 1.710945\nRu C N\n1 1 1\ndirect\n0.976579 0.976579 0.976579 Ru\n0.602749 0.602749 0.602749 C\n0.365670 0.365670 0.365670 N\n",
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"formula_full": "Ru1 C1 N1",
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}
]
}