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{
"id": "jvasp-99693",
"created_at": "2022-09-04T14:36:38.542636Z",
"updated_at": "2022-09-04T14:36:38.542653Z",
"structure_string": "K2 Na1 Tl1 Br6\n1.0\n6.808029 -0.000000 3.930617\n2.269343 6.418671 3.930617\n-0.000000 -0.000000 7.861235\nK Na Tl Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Tl\n0.752678 0.247322 0.247322 Br\n0.247322 0.247322 0.752678 Br\n0.247321 0.752678 0.752678 Br\n0.247321 0.752678 0.247322 Br\n0.752678 0.247322 0.752678 Br\n0.752678 0.752678 0.247322 Br\n",
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{
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"formula_full": "Li3 V6 O3 F15",
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{
"id": "jvasp-21356",
"created_at": "2022-09-04T14:36:37.995727Z",
"updated_at": "2022-09-04T14:36:37.995753Z",
"structure_string": "Zn2 Co2 Si4 O12\n1.0\n5.139354 0.119213 1.187678\n1.425886 6.517269 0.541967\n0.158268 -0.094220 6.690871\nZn Co Si O\n2 2 4 12\ndirect\n0.750000 0.242086 0.757914 Zn\n0.250002 0.757914 0.242087 Zn\n0.249999 0.092652 0.907349 Co\n0.749999 0.907349 0.092652 Co\n0.239923 0.217272 0.390771 Si\n0.260077 0.609229 0.782729 Si\n0.739923 0.390770 0.217272 Si\n0.760078 0.782728 0.609230 Si\n0.647656 0.961311 0.788690 O\n0.852345 0.211309 0.038690 O\n0.626020 0.623457 0.136653 O\n0.873979 0.863348 0.376544 O\n0.373980 0.376542 0.863348 O\n0.010712 0.609956 0.675316 O\n0.989287 0.390044 0.324685 O\n0.510713 0.675316 0.609957 O\n0.352344 0.038689 0.211311 O\n0.489289 0.324685 0.390044 O\n0.126021 0.136651 0.623457 O\n0.147657 0.788690 0.961311 O\n",
"nsites": 20,
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"elements": [
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"volume": 221.85842899610566,
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"formula_full": "Zn2 Co2 Si4 O12",
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{
"id": "jvasp-95318",
"created_at": "2022-09-04T14:36:32.756625Z",
"updated_at": "2022-09-04T14:36:32.756644Z",
"structure_string": "K4 As4 O4 F16\n1.0\n5.043691 0.000000 -0.152915\n0.000000 5.744298 0.000000\n0.100669 0.000000 13.611186\nK As O F\n4 4 4 16\ndirect\n-0.008861 0.868515 0.652381 K\n0.508861 0.368514 0.847619 K\n0.008861 0.131486 0.347619 K\n0.491139 0.631486 0.152381 K\n0.570899 0.377666 0.581548 As\n0.429101 0.622334 0.418452 As\n0.070899 0.122334 0.081548 As\n0.929101 0.877666 0.918452 As\n0.709081 0.608924 0.505294 O\n0.790920 0.108924 0.994706 O\n0.290919 0.391076 0.494706 O\n0.209081 0.891076 0.005294 O\n0.573362 0.412812 0.334727 F\n0.737949 0.147936 0.517685 F\n0.762051 0.647936 0.982315 F\n0.262051 0.852064 0.482315 F\n0.425530 0.155815 0.655684 F\n0.926638 0.912812 0.165273 F\n0.074470 0.655815 0.844316 F\n0.925530 0.344185 0.155684 F\n0.852658 0.383082 0.665045 F\n0.647342 0.883082 0.834955 F\n0.237949 0.352064 0.017685 F\n0.352658 0.116918 0.165045 F\n0.426638 0.587188 0.665273 F\n0.073362 0.087188 0.834727 F\n0.574470 0.844185 0.344316 F\n0.147342 0.616918 0.334955 F\n",
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{
"id": "jvasp-43300",
"created_at": "2022-09-04T14:36:14.909834Z",
"updated_at": "2022-09-04T14:36:14.909858Z",
"structure_string": "Li2 Ti3 Fe1 O8\n1.0\n5.730276 -0.142466 -0.100739\n2.741758 5.033798 -0.100739\n2.741758 1.582956 4.779490\nLi Ti Fe O\n2 3 1 8\ndirect\n0.120506 0.120505 0.120505 Li\n0.879496 0.879495 0.879494 Li\n-0.000000 0.500001 0.500000 Ti\n0.500001 0.000000 0.500000 Ti\n0.500001 0.500000 -0.000000 Ti\n0.500001 0.500000 0.500000 Fe\n0.259037 0.259037 0.259037 O\n0.260101 0.260101 0.717150 O\n0.260101 0.717151 0.260101 O\n0.717151 0.260101 0.260101 O\n0.282850 0.739900 0.739899 O\n0.739900 0.282850 0.739899 O\n0.739900 0.739899 0.282849 O\n0.740964 0.740964 0.740963 O\n",
"nsites": 14,
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"volume": 141.63780010485937,
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"formula_full": "Li2 Ti3 Fe1 O8",
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"formula_anonymous": "AB2C3D8",
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},
{
"id": "jvasp-107752",
"created_at": "2022-09-04T14:36:14.623280Z",
"updated_at": "2022-09-04T14:36:14.623307Z",
"structure_string": "Mg1 Ti1 Bi2 O6\n1.0\n4.861754 -0.016397 2.907542\n1.641065 4.576442 2.907542\n-0.023383 -0.016397 5.664795\nMg Ti Bi O\n1 1 2 6\ndirect\n0.786577 0.786576 0.786578 Mg\n0.285392 0.285392 0.285393 Ti\n0.507211 0.507210 0.507212 Bi\n0.013337 0.013337 0.013337 Bi\n0.119855 0.985205 0.557833 O\n0.557833 0.119855 0.985207 O\n0.985205 0.557831 0.119856 O\n0.079858 0.457246 0.620685 O\n0.620684 0.079857 0.457247 O\n0.457246 0.620684 0.079858 O\n",
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],
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"volume": 126.65728696280611,
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"formula_full": "Mg1 Ti1 Bi2 O6",
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},
{
"id": "jvasp-11425",
"created_at": "2022-09-04T14:36:33.317127Z",
"updated_at": "2022-09-04T14:36:33.317153Z",
"structure_string": "Ba2 Pr4 Mn2 S10\n1.0\n7.114245 0.000000 -3.529943\n-1.751486 6.895272 -3.529943\n-0.034297 -0.044099 8.864870\nBa Pr Mn S\n2 4 2 10\ndirect\n0.249999 0.250000 0.500000 Ba\n0.749999 0.750000 0.500000 Ba\n0.339099 0.160900 0.000000 Pr\n0.160900 0.660900 -0.000000 Pr\n0.660899 0.839099 -0.000000 Pr\n0.839099 0.339100 0.000000 Pr\n0.249999 0.750000 0.500000 Mn\n0.749999 0.250000 0.500000 Mn\n0.499999 0.500000 -0.000000 S\n0.483742 0.983743 0.269947 S\n0.983742 0.786203 0.269947 S\n0.286203 0.483743 0.269947 S\n0.016257 0.213796 0.730052 S\n0.713795 0.516257 0.730052 S\n0.516256 0.016257 0.730052 S\n0.213796 0.713796 0.730052 S\n0.786203 0.286203 0.269947 S\n0.000000 0.000000 0.000000 S\n",
"nsites": 18,
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],
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"density_atomic": 0.04160423660062018,
"volume": 432.64824620605293,
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"formula_full": "Ba2 Pr4 Mn2 S10",
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{
"id": "jvasp-102087",
"created_at": "2022-09-04T14:36:32.703347Z",
"updated_at": "2022-09-04T14:36:32.703361Z",
"structure_string": "Rb2 Na1 Lu1 Cl6\n1.0\n6.416325 0.000000 3.704467\n2.138775 6.049369 3.704467\n-0.000000 -0.000000 7.408934\nRb Na Lu Cl\n2 1 1 6\ndirect\n0.749999 0.750000 0.750001 Rb\n0.250000 0.250000 0.250000 Rb\n0.499999 0.500000 0.500001 Na\n0.000000 0.000000 0.000000 Lu\n0.755854 0.244145 0.244146 Cl\n0.244145 0.244145 0.755855 Cl\n0.244144 0.755855 0.755855 Cl\n0.244144 0.755855 0.244146 Cl\n0.755854 0.244145 0.755855 Cl\n0.755854 0.755855 0.244146 Cl\n",
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],
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"formula_full": "Rb2 Na1 Lu1 Cl6",
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{
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"created_at": "2022-09-04T14:36:38.453664Z",
"updated_at": "2022-09-04T14:36:38.453690Z",
"structure_string": "Rb2 Ca2 H12 N6\n1.0\n3.302325 5.890693 -1.182012\n-3.302325 5.890693 1.182012\n-0.087098 0.000000 6.616539\nRb Ca H N\n2 2 12 6\ndirect\n0.710905 0.710906 0.750000 Rb\n0.289094 0.289094 0.250000 Rb\n-0.000000 0.000000 0.500000 Ca\n0.000000 0.000000 0.000000 Ca\n0.362724 0.652834 0.396257 H\n0.652834 0.362724 0.103743 H\n0.637276 0.347166 0.603743 H\n0.347166 0.637276 0.896257 H\n0.524833 0.206831 0.697161 H\n0.206831 0.524833 0.802839 H\n0.793168 0.475167 0.197161 H\n0.333061 0.098098 0.828247 H\n0.098098 0.333061 0.671753 H\n0.666938 0.901902 0.171753 H\n0.901902 0.666939 0.328247 H\n0.475166 0.793169 0.302839 H\n0.179351 0.672558 0.842697 N\n0.161027 0.161028 0.750000 N\n0.838972 0.838972 0.250000 N\n0.820648 0.327442 0.157303 N\n0.327442 0.820648 0.342697 N\n0.672558 0.179351 0.657303 N\n",
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{
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"created_at": "2022-09-04T14:36:19.717407Z",
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"structure_string": "Fe4 Co4 B4 O16\n1.0\n2.941061 0.000000 0.000000\n-0.000000 8.895820 0.000000\n0.000000 0.000000 9.161925\nFe Co B O\n4 4 4 16\ndirect\n0.750000 0.380416 0.434372 Fe\n0.250000 0.619584 0.565627 Fe\n0.750000 0.880416 0.065627 Fe\n0.250000 0.119584 0.934372 Fe\n0.750000 0.388187 0.796248 Co\n0.250000 0.611813 0.203752 Co\n0.750000 0.888187 0.703751 Co\n0.250000 0.111813 0.296248 Co\n0.250000 0.157406 0.619872 B\n0.750000 0.842594 0.380127 B\n0.250000 0.657406 0.880127 B\n0.750000 0.342594 0.119873 B\n0.250000 0.509012 0.385882 O\n0.750000 0.490988 0.614118 O\n0.250000 0.232193 0.486985 O\n0.750000 0.767807 0.513014 O\n0.250000 0.732193 0.013015 O\n0.750000 0.267807 0.986985 O\n0.250000 0.239981 0.749688 O\n0.250000 0.504556 0.872573 O\n0.250000 0.739981 0.750311 O\n0.750000 0.260019 0.249688 O\n0.250000 0.004556 0.627426 O\n0.750000 0.995444 0.372574 O\n0.750000 0.990988 0.885881 O\n0.750000 0.495444 0.127426 O\n0.750000 0.760019 0.250312 O\n0.250000 0.009012 0.114118 O\n",
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],
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},
{
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"created_at": "2022-09-04T14:36:38.633254Z",
"updated_at": "2022-09-04T14:36:38.633272Z",
"structure_string": "Ce1 Cu1 Si2 Pd1\n1.0\n3.852752 -0.021854 -4.346903\n-0.570714 3.810309 -4.346903\n0.018933 0.021854 5.808519\nCe Cu Si Pd\n1 1 2 1\ndirect\n0.000000 0.000000 0.000000 Ce\n0.250000 0.750000 0.500001 Cu\n0.617743 0.617743 0.000001 Si\n0.382258 0.382258 0.000001 Si\n0.750000 0.250000 0.500000 Pd\n",
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{
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"created_at": "2022-09-04T14:36:38.616438Z",
"updated_at": "2022-09-04T14:36:38.616487Z",
"structure_string": "Ca1 Fe1 Si2 Rh1\n1.0\n3.803844 0.013015 -4.236791\n-0.548530 3.764108 -4.236791\n-0.011217 -0.013015 5.693812\nCa Fe Si Rh\n1 1 2 1\ndirect\n0.000000 0.000000 0.000000 Ca\n0.749999 0.250000 0.499999 Fe\n0.631630 0.631630 -0.000001 Si\n0.368369 0.368369 -0.000000 Si\n0.249999 0.750001 0.500000 Rh\n",
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}
]
}