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{
"id": "jvasp-48878",
"created_at": "2022-09-04T14:36:20.976226Z",
"updated_at": "2022-09-04T14:36:20.976250Z",
"structure_string": "Li7 Ni1 O4 F2\n1.0\n5.399724 0.024358 -0.001948\n-1.953829 4.985487 0.036055\n-2.579698 -1.156188 4.746840\nLi Ni O F\n7 1 4 2\ndirect\n0.590252 0.127533 0.311272 Li\n0.751217 0.520618 0.701540 Li\n0.115275 0.197779 0.639276 Li\n0.313029 0.651512 0.984244 Li\n0.901104 0.764745 0.358651 Li\n0.169864 0.455568 0.297695 Li\n0.459137 0.933553 0.682952 Li\n0.013414 0.000283 0.002577 Ni\n0.856201 0.218227 0.763621 O\n0.874208 0.083574 0.227345 O\n0.124307 0.878308 0.767267 O\n0.207982 0.813494 0.254542 O\n0.543589 0.471912 0.289454 F\n0.414984 0.543870 0.711533 F\n",
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{
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"structure_string": "Te4 Mo2 W2 Se4\n1.0\n3.444513 0.000009 -0.000051\n-1.722248 2.983061 -0.000002\n-0.000530 -0.000176 36.627874\nTe Mo W Se\n4 2 2 4\ndirect\n0.333400 0.666734 0.713386 Te\n0.666654 0.333334 0.413239 Te\n0.666695 0.333378 0.514755 Te\n0.333369 0.666721 0.611416 Te\n0.333343 0.666685 0.463995 Mo\n0.666647 0.333306 0.276856 Mo\n0.333286 0.666607 0.099614 W\n0.666722 0.333401 0.662456 W\n0.333332 0.666668 0.321527 Se\n0.666619 0.333279 0.054840 Se\n0.666630 0.333253 0.144440 Se\n0.333293 0.666629 0.232223 Se\n",
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{
"id": "jvasp-101873",
"created_at": "2022-09-04T14:36:44.578153Z",
"updated_at": "2022-09-04T14:36:44.578172Z",
"structure_string": "Sn1 H14 C8 O4\n1.0\n4.713229 0.140591 -0.701913\n-1.281561 6.724990 -0.465808\n-0.034198 0.157891 7.665598\nSn H C O\n1 14 8 4\ndirect\n0.174265 0.698076 0.270463 Sn\n0.379288 0.082381 0.788924 H\n0.406071 0.369896 0.203197 H\n0.140062 0.954620 0.536326 H\n0.942371 0.026224 0.337646 H\n0.329836 0.080637 0.377054 H\n0.606829 0.237427 0.957923 H\n0.018605 0.315535 0.163785 H\n0.741642 0.158639 0.582922 H\n0.969189 0.313680 0.751923 H\n0.579900 0.526141 0.767337 H\n0.355851 0.377734 0.593804 H\n0.768513 0.869891 0.773535 H\n-0.007351 0.018332 0.947008 H\n0.208403 0.441582 0.004543 H\n0.764366 0.967271 0.891958 C\n0.584115 0.428801 0.648897 C\n0.741426 0.256992 0.700966 C\n0.607054 0.139076 0.839878 C\n0.639469 0.837731 0.024238 C\n0.206739 0.420253 0.145186 C\n0.141728 0.975909 0.395677 C\n0.709074 0.558401 0.516676 C\n0.939274 0.522313 0.465252 O\n0.409347 0.873881 0.075730 O\n0.767212 0.694610 0.077567 O\n0.581321 0.701512 0.463335 O\n",
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"formula_full": "Sn1 H14 C8 O4",
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{
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"created_at": "2022-09-04T14:36:39.974452Z",
"updated_at": "2022-09-04T14:36:39.974473Z",
"structure_string": "Rb2 Na1 Ga1 Cl6\n1.0\n6.222458 -0.000000 3.592538\n2.074153 5.866590 3.592538\n-0.000000 -0.000000 7.185076\nRb Na Ga Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750001 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500001 Na\n0.000000 0.000000 0.000000 Ga\n0.765249 0.234751 0.234752 Cl\n0.234751 0.234751 0.765249 Cl\n0.234751 0.765249 0.765250 Cl\n0.234751 0.765249 0.234752 Cl\n0.765249 0.234751 0.765250 Cl\n0.765249 0.765249 0.234752 Cl\n",
"nsites": 10,
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"elements": [
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{
"id": "jvasp-48236",
"created_at": "2022-09-04T14:36:17.761075Z",
"updated_at": "2022-09-04T14:36:17.761120Z",
"structure_string": "Li4 Fe2 Si4 O12\n1.0\n0.000000 5.350511 0.125396\n4.747829 0.000000 0.000000\n0.000000 -0.524988 -9.697320\nLi Fe Si O\n4 2 4 12\ndirect\n0.648924 0.198018 0.336252 Li\n0.839763 0.699196 0.487896 Li\n0.160236 0.199195 0.512103 Li\n0.351075 0.698018 0.663747 Li\n0.731747 0.692685 0.137958 Fe\n0.268252 0.192685 0.862041 Fe\n0.115056 0.208498 0.177917 Si\n0.306767 0.706529 0.341667 Si\n0.693233 0.206529 0.658333 Si\n0.884944 0.708498 0.822083 Si\n0.871484 0.361688 0.786415 O\n0.721346 0.855048 0.681095 O\n0.400220 0.288683 0.673328 O\n0.803415 0.290156 0.513866 O\n0.196585 0.790157 0.486134 O\n0.259774 0.297025 0.046476 O\n0.278653 0.355048 0.318904 O\n0.128515 0.861688 0.213585 O\n0.825302 0.298178 0.184768 O\n0.174698 0.798178 0.815232 O\n0.599779 0.788683 0.326672 O\n0.740226 0.797025 0.953524 O\n",
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"density_atomic": 0.08941945064127596,
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"formula_full": "Li4 Fe2 Si4 O12",
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{
"id": "jvasp-48174",
"created_at": "2022-09-04T14:36:18.277631Z",
"updated_at": "2022-09-04T14:36:18.277655Z",
"structure_string": "Li4 Mn8 O4 F12\n1.0\n-3.052573 6.360333 4.401614\n3.052573 -6.360333 4.401614\n6.104457 -0.000352 0.000000\nLi Mn O F\n4 8 4 12\ndirect\n0.755417 0.532716 0.111345 Li\n0.032716 0.255418 0.388655 Li\n0.984599 0.744757 0.619928 Li\n0.244757 0.484599 0.880073 Li\n0.983776 0.985424 0.999187 Mn\n0.380663 0.116717 0.389189 Mn\n0.616717 0.880663 0.110811 Mn\n0.216269 0.716269 0.250000 Mn\n0.485425 0.483776 0.500814 Mn\n0.786559 0.286559 0.750001 Mn\n0.380674 0.116706 0.874771 Mn\n0.616706 0.880673 0.625230 Mn\n0.460201 0.960201 0.250000 O\n0.545047 0.045047 0.750001 O\n0.281703 0.239193 0.521249 O\n0.739193 0.781703 0.978752 O\n0.889035 0.135809 0.124154 F\n0.988971 0.488971 0.250000 F\n0.635809 0.389035 0.375846 F\n0.367056 0.615476 0.130241 F\n0.889006 0.135837 0.629051 F\n0.728285 0.741604 0.493356 F\n0.115476 0.867055 0.369759 F\n0.367076 0.615427 0.621354 F\n0.635837 0.389006 0.870950 F\n0.015983 0.515983 0.750000 F\n0.241604 0.228286 0.006644 F\n0.115428 0.867075 0.878647 F\n",
"nsites": 28,
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],
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"formula_full": "Li4 Mn8 O4 F12",
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},
{
"id": "jvasp-100473",
"created_at": "2022-09-04T14:36:39.065615Z",
"updated_at": "2022-09-04T14:36:39.065640Z",
"structure_string": "K2 Cu1 Bi1 Br6\n1.0\n6.698416 0.000000 3.867332\n2.232805 6.315327 3.867332\n0.000000 0.000000 7.734665\nK Cu Bi Br\n2 1 1 6\ndirect\n0.750001 0.750000 0.749999 K\n0.250000 0.250000 0.250000 K\n0.500001 0.500000 0.499999 Cu\n0.000000 0.000000 0.000000 Bi\n0.738815 0.261186 0.261185 Br\n0.261186 0.261186 0.738813 Br\n0.261186 0.738815 0.738813 Br\n0.261186 0.738815 0.261185 Br\n0.738815 0.261186 0.738813 Br\n0.738815 0.738815 0.261185 Br\n",
"nsites": 10,
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],
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"volume": 327.19711580913116,
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"formula_full": "K2 Cu1 Bi1 Br6",
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},
{
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"created_at": "2022-09-04T14:36:32.592893Z",
"updated_at": "2022-09-04T14:36:32.592919Z",
"structure_string": "K2 Li4 U1 O6\n1.0\n3.022057 -5.234355 0.000000\n3.022057 5.234355 -0.000000\n0.000000 -0.000000 5.580856\nK Li U O\n2 4 1 6\ndirect\n0.333333 0.666668 0.544906 K\n0.666668 0.333333 0.455095 K\n0.000000 0.000000 0.500000 Li\n0.500000 0.000000 0.000000 Li\n0.500001 0.500001 0.000000 Li\n0.000000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 U\n0.669287 0.834643 0.208289 O\n0.330714 0.165358 0.791712 O\n0.834643 0.669287 0.791712 O\n0.165358 0.834643 0.208289 O\n0.834643 0.165358 0.791712 O\n0.165358 0.330714 0.208289 O\n",
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"volume": 176.56175522231862,
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"formula_full": "K2 Li4 U1 O6",
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},
{
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"created_at": "2022-09-04T14:36:17.768995Z",
"updated_at": "2022-09-04T14:36:17.769015Z",
"structure_string": "K2 Nd1 Ag1 F6\n1.0\n5.699663 -0.000000 3.290703\n1.899888 5.373694 3.290703\n-0.000000 -0.000000 6.581404\nK Nd Ag F\n2 1 1 6\ndirect\n0.750000 0.749999 0.749999 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.499999 Nd\n0.000000 0.000000 0.000000 Ag\n0.742817 0.257183 0.257182 F\n0.257183 0.257183 0.742817 F\n0.257183 0.742817 0.742816 F\n0.257183 0.742817 0.257182 F\n0.742817 0.257183 0.742817 F\n0.742817 0.742817 0.257182 F\n",
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},
{
"id": "jvasp-90191",
"created_at": "2022-09-04T14:36:21.124142Z",
"updated_at": "2022-09-04T14:36:21.124168Z",
"structure_string": "Rb2 Mn1 Cl4 O2\n1.0\n5.663518 0.230622 0.475173\n0.853679 5.986423 2.810406\n0.326174 0.412261 6.622972\nRb Mn Cl O\n2 1 4 2\ndirect\n0.782875 0.830795 0.859449 Rb\n0.217125 0.169204 0.140551 Rb\n-0.000000 0.500000 0.500000 Mn\n0.238984 0.131229 0.652096 Cl\n0.761016 0.868770 0.347904 Cl\n0.721816 0.365429 0.812176 Cl\n0.278184 0.634570 0.187824 Cl\n0.142390 0.577283 0.646412 O\n0.857610 0.422716 0.353588 O\n",
"nsites": 9,
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},
{
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"created_at": "2022-09-04T14:36:17.766833Z",
"updated_at": "2022-09-04T14:36:17.766864Z",
"structure_string": "Pr2 Tl2 Mo4 O16\n1.0\n6.314938 0.000000 0.000000\n-0.000000 6.314938 0.000000\n0.000000 0.000000 9.675129\nPr Tl Mo O\n2 2 4 16\ndirect\n0.250000 0.250000 0.750000 Pr\n0.750000 0.750000 0.250000 Pr\n0.250000 0.250000 0.250000 Tl\n0.750000 0.750000 0.750000 Tl\n0.250000 0.750000 0.000000 Mo\n0.750000 0.250000 0.000000 Mo\n0.250000 0.750000 0.500000 Mo\n0.750000 0.250000 0.500000 Mo\n0.941779 0.368857 0.610616 O\n0.558221 0.131143 0.610616 O\n0.368857 0.941779 0.889384 O\n0.368857 0.558221 0.610616 O\n0.058221 0.631143 0.389384 O\n0.941779 0.131143 0.889384 O\n0.131143 0.558221 0.889384 O\n0.868857 0.441779 0.110616 O\n0.058221 0.868857 0.110616 O\n0.441779 0.631143 0.110616 O\n0.868857 0.058221 0.389384 O\n0.631143 0.441779 0.389384 O\n0.631143 0.058221 0.110616 O\n0.441779 0.868857 0.389384 O\n0.558221 0.368857 0.889384 O\n0.131143 0.941779 0.610616 O\n",
"nsites": 24,
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],
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},
{
"id": "jvasp-105605",
"created_at": "2022-09-04T14:36:32.587671Z",
"updated_at": "2022-09-04T14:36:32.587696Z",
"structure_string": "K2 Pr1 Cu1 Cl6\n1.0\n6.407125 0.000000 3.699156\n2.135708 6.040696 3.699156\n-0.000000 -0.000000 7.398310\nK Pr Cu Cl\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750001 0.750001 0.750000 K\n0.500000 0.500000 0.500000 Pr\n0.000000 0.000000 0.000000 Cu\n0.239433 0.239433 0.760567 Cl\n0.239433 0.760568 0.760568 Cl\n0.760568 0.760568 0.239433 Cl\n0.239433 0.760568 0.239433 Cl\n0.760568 0.239433 0.760568 Cl\n0.760568 0.239433 0.239433 Cl\n",
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"volume": 286.34044935113326,
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}
]
}