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{
"id": "jvasp-112266",
"created_at": "2022-09-04T14:38:26.451508Z",
"updated_at": "2022-09-04T14:38:26.451527Z",
"structure_string": "Tb6 Se4 N2 O2\n1.0\n7.958267 0.002552 1.014951\n6.991031 3.802566 1.014951\n0.020107 0.005118 9.735504\nTb Se N O\n6 4 2 2\ndirect\n0.391966 0.391967 0.944939 Tb\n0.608034 0.608034 0.055060 Tb\n0.045930 0.045930 0.739741 Tb\n0.954070 0.954071 0.260258 Tb\n0.196185 0.196186 0.325488 Tb\n0.803814 0.803815 0.674511 Tb\n0.212960 0.212961 0.850523 Se\n0.787039 0.787040 0.149476 Se\n0.371721 0.371721 0.472754 Se\n0.628279 0.628280 0.527245 Se\n0.096563 0.096563 0.188453 N\n0.903437 0.903438 0.811546 N\n0.536737 0.536738 0.861147 O\n0.463263 0.463263 0.138852 O\n",
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{
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"structure_string": "Ba1 La1 Mn2 O6\n1.0\n3.923263 0.000000 -0.000000\n0.000000 3.923263 -0.000000\n0.000000 -0.000000 7.835811\nBa La Mn O\n1 1 2 6\ndirect\n0.000000 0.000000 0.000000 Ba\n0.000000 0.000000 0.500000 La\n0.500000 0.500000 0.747771 Mn\n0.500000 0.500000 0.252229 Mn\n0.000000 0.500000 0.730175 O\n0.500000 0.000000 0.730175 O\n0.000000 0.500000 0.269825 O\n0.500000 0.000000 0.269825 O\n0.500000 0.500000 0.000000 O\n0.500000 0.500000 0.500000 O\n",
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"formula_full": "Ba1 La1 Mn2 O6",
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{
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"created_at": "2022-09-04T14:38:13.826547Z",
"updated_at": "2022-09-04T14:38:13.826558Z",
"structure_string": "Li3 Zn2 Sb1 O6\n1.0\n5.131553 -0.005100 -0.916133\n-1.399062 4.370886 -2.613040\n0.005926 -0.002362 5.281095\nLi Zn Sb O\n3 2 1 6\ndirect\n0.500001 0.170882 0.829118 Li\n0.500000 0.829119 0.170882 Li\n0.500000 0.500001 0.500000 Li\n0.000001 0.333539 0.666462 Zn\n0.000001 0.666463 0.333538 Zn\n0.000000 0.000000 0.000000 Sb\n0.761464 0.921795 0.606442 O\n0.230428 0.763452 0.763451 O\n0.238537 0.078206 0.393558 O\n0.761464 0.606443 0.921794 O\n0.769573 0.236549 0.236549 O\n0.238537 0.393559 0.078206 O\n",
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"density_atomic": 0.10134844551365768,
"volume": 118.40339473566848,
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"formula_full": "Li3 Zn2 Sb1 O6",
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{
"id": "jvasp-9466",
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"updated_at": "2022-09-04T14:38:13.796474Z",
"structure_string": "Ba2 Tl1 Ni2 O7\n1.0\n0.000000 3.645629 -0.000484\n3.645637 0.000000 0.000000\n0.000000 -0.001569 -13.242121\nBa Tl Ni O\n2 1 2 7\ndirect\n0.000002 0.000000 0.283577 Ba\n-0.000015 0.000000 0.716426 Ba\n0.499985 0.500000 0.500004 Tl\n0.500012 0.500000 0.094501 Ni\n0.500026 0.500000 0.905507 Ni\n-0.000002 0.000000 0.500002 O\n0.500010 0.000000 0.119527 O\n0.000014 0.500000 0.119506 O\n0.499968 0.000000 0.880499 O\n0.000009 0.500000 0.880478 O\n0.500001 0.500000 0.341691 O\n0.499985 0.500000 0.658315 O\n",
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{
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"created_at": "2022-09-04T14:38:07.925552Z",
"updated_at": "2022-09-04T14:38:07.925574Z",
"structure_string": "Si2 Ge2 N4 O2\n1.0\n-0.232261 0.000000 5.025449\n2.825295 4.578126 0.106201\n-2.825295 4.578126 -0.106201\nSi Ge N O\n2 2 4 2\ndirect\n0.408785 0.012969 0.332920 Si\n0.408785 0.667081 0.987032 Si\n0.913651 0.325654 0.029366 Ge\n0.913651 0.970635 0.674347 Ge\n0.748400 0.659520 0.942882 N\n0.748400 0.057119 0.340481 N\n0.268993 0.334813 0.114992 N\n0.268993 0.885009 0.665188 N\n0.857027 0.267946 0.732055 O\n0.331315 0.799960 0.200041 O\n",
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"formula_full": "Si2 Ge2 N4 O2",
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{
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"created_at": "2022-09-04T14:38:07.928839Z",
"updated_at": "2022-09-04T14:38:07.928856Z",
"structure_string": "Li4 Ti2 Ni4 O10\n1.0\n4.360422 -2.548406 0.008766\n1.488072 -0.848502 4.790685\n-1.503145 -7.575719 0.032272\nLi Ti Ni O\n4 2 4 10\ndirect\n0.199513 0.999984 0.600975 Li\n0.301003 0.500004 0.397997 Li\n0.800652 0.000003 0.398688 Li\n0.495684 0.500008 0.008620 Li\n0.394885 -0.000001 0.210238 Ti\n0.696222 0.499990 0.607577 Ti\n0.604960 0.000005 0.790071 Ni\n0.897710 0.500002 0.204578 Ni\n0.102565 0.500002 0.794858 Ni\n0.000356 1.000000 0.999286 Ni\n0.936514 0.735854 0.601365 O\n0.053711 0.249287 0.398943 O\n0.361258 0.743681 0.789940 O\n0.462119 0.264150 0.601364 O\n0.161900 0.766381 0.197529 O\n0.249283 0.243363 0.005788 O\n0.848809 0.256310 0.789937 O\n0.640566 0.233630 0.197528 O\n0.547344 0.750720 0.398941 O\n0.744925 0.756639 0.005788 O\n",
"nsites": 20,
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"formula_full": "Li4 Ti2 Ni4 O10",
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{
"id": "jvasp-109466",
"created_at": "2022-09-04T14:38:07.494068Z",
"updated_at": "2022-09-04T14:38:07.494086Z",
"structure_string": "Rb1 Na2 As1 F6\n1.0\n5.660146 -0.000000 3.267887\n1.886715 5.336437 3.267887\n-0.000000 -0.000000 6.535774\nRb Na As F\n1 2 1 6\ndirect\n0.500001 0.500000 0.500000 Rb\n0.750001 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Na\n0.000000 0.000000 0.000000 As\n0.777987 0.222014 0.222014 F\n0.222014 0.222014 0.777986 F\n0.222015 0.777987 0.777986 F\n0.222015 0.777987 0.222014 F\n0.777987 0.222014 0.777986 F\n0.777987 0.777987 0.222014 F\n",
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{
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"created_at": "2022-09-04T14:38:05.569484Z",
"updated_at": "2022-09-04T14:38:05.569510Z",
"structure_string": "Li4 Fe2 Si4 O12\n1.0\n2.893180 4.838509 0.119996\n-2.893180 4.838509 -0.119996\n-0.208719 0.000000 9.204192\nLi Fe Si O\n4 2 4 12\ndirect\n0.606672 0.719794 0.881221 Li\n0.280206 0.393328 0.381221 Li\n0.719794 0.606672 0.618779 Li\n0.393328 0.280206 0.118779 Li\n0.249375 0.249375 0.750000 Fe\n0.750625 0.750625 0.250000 Fe\n0.137171 0.795294 0.633943 Si\n0.204706 0.862829 0.133943 Si\n0.795294 0.137171 0.866056 Si\n0.862829 0.204706 0.366056 Si\n0.759132 0.516975 0.414180 O\n0.483025 0.240868 0.914180 O\n0.000000 0.000000 0.000000 O\n0.122387 0.122387 0.250000 O\n-0.000000 0.000000 0.500000 O\n0.367839 0.853269 0.707605 O\n0.516975 0.759132 0.085820 O\n0.240868 0.483025 0.585820 O\n0.146731 0.632161 0.207605 O\n0.853269 0.367839 0.792395 O\n0.877613 0.877613 0.750000 O\n0.632161 0.146731 0.292395 O\n",
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"formula_full": "Li4 Fe2 Si4 O12",
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"created_at": "2022-09-04T14:38:13.716963Z",
"updated_at": "2022-09-04T14:38:13.716986Z",
"structure_string": "Rb1 Fe1 Mo2 O8\n1.0\n2.799233 -4.848415 -0.000000\n2.799233 4.848415 0.000000\n-0.000000 -0.000000 7.310989\nRb Fe Mo O\n1 1 2 8\ndirect\n0.000000 0.000000 0.500000 Rb\n0.000000 0.000000 0.000000 Fe\n0.333333 0.666666 0.774105 Mo\n0.666666 0.333333 0.225895 Mo\n0.842275 0.157724 0.150071 O\n0.315449 0.157724 0.150071 O\n0.842275 0.684550 0.150071 O\n0.157724 0.315449 0.849929 O\n0.333333 0.666666 0.536196 O\n0.666666 0.333333 0.463804 O\n0.684550 0.842275 0.849929 O\n0.157724 0.842275 0.849929 O\n",
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"created_at": "2022-09-04T14:38:13.714827Z",
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"structure_string": "Ba1 Ca1 Bi4 O8\n1.0\n3.187501 -5.520915 -0.000000\n3.187501 5.520915 -0.000000\n0.000000 -0.000000 7.583400\nBa Ca Bi O\n1 1 4 8\ndirect\n0.000000 0.000000 0.000000 Ba\n0.000000 0.000000 0.500000 Ca\n0.333333 0.666667 0.723121 Bi\n0.666667 0.333333 0.723121 Bi\n0.333333 0.666667 0.276879 Bi\n0.666667 0.333333 0.276879 Bi\n0.287108 0.287108 0.708490 O\n0.712891 -0.000000 0.708490 O\n-0.000000 0.712891 0.708490 O\n0.712890 0.712890 0.291510 O\n-0.000000 0.287109 0.291510 O\n0.287109 -0.000000 0.291510 O\n0.333333 0.666667 0.000000 O\n0.666667 0.333333 0.000000 O\n",
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"created_at": "2022-09-04T14:38:13.609889Z",
"updated_at": "2022-09-04T14:38:13.609910Z",
"structure_string": "Li2 Fe2 Si2 O8\n1.0\n-0.000000 3.975506 3.975506\n3.926963 0.054219 3.921287\n3.926963 3.921287 0.054219\nLi Fe Si O\n2 2 2 8\ndirect\n0.500001 0.500000 -0.000000 Li\n0.500001 -0.000000 0.500000 Li\n0.000001 0.500000 0.500000 Fe\n0.500001 0.500000 0.500000 Fe\n0.111157 0.138843 0.138843 Si\n0.888846 0.861156 0.861156 Si\n0.238198 0.254535 0.254535 O\n0.752734 0.254535 0.254535 O\n0.241145 0.759662 0.258047 O\n0.241145 0.258047 0.759662 O\n0.758857 0.741952 0.240337 O\n0.758857 0.240337 0.741952 O\n0.247268 0.745464 0.745464 O\n0.761804 0.745464 0.745464 O\n",
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{
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"created_at": "2022-09-04T14:38:13.710428Z",
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"structure_string": "Pb4 S2 O8 F4\n1.0\n4.452692 0.000000 0.000000\n-2.226347 6.854102 -2.177564\n-0.000000 -0.059901 8.663834\nPb S O F\n4 2 8 4\ndirect\n0.639989 0.308981 0.075897 Pb\n0.360010 0.691019 0.924103 Pb\n0.331008 0.691019 0.424103 Pb\n0.668991 0.308981 0.575897 Pb\n0.043940 0.000000 0.250000 S\n0.956060 0.000000 0.750000 S\n0.245234 0.007859 0.391799 O\n0.237374 0.992141 0.108201 O\n0.948863 0.179799 0.289987 O\n0.769063 0.820201 0.210013 O\n0.762625 0.007859 0.891798 O\n0.754765 0.992141 0.608201 O\n0.230936 0.179799 0.789987 O\n0.051136 0.820201 0.710013 O\n0.217124 0.492315 0.121338 F\n0.782875 0.507685 0.878662 F\n0.275190 0.492315 0.621338 F\n0.724809 0.507685 0.378662 F\n",
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]
}