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{
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"formula_full": "Ba10 Y5 Cu15 O33",
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"spacegroup": 2
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{
"id": "mp-1110774",
"created_at": "2022-09-04T14:46:22.460143Z",
"structure_string": "K2 Rb1 Ta1 I6\n1.0\n0.000000 6.271248 6.271248\n6.271248 0.000000 6.271248\n6.271248 6.271248 0.000000\nK Rb Ta I\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 Rb\n0.000000 0.000000 0.000000 Ta\n0.774307 0.225692 0.225692 I\n0.225693 0.225693 0.774307 I\n0.225693 0.774307 0.774307 I\n0.225693 0.774308 0.225693 I\n0.774307 0.225693 0.774307 I\n0.774308 0.774307 0.225692 I\n",
"nsites": 10,
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"elements": [
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"volume": 493.278199592388,
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"formula_full": "K2 Rb1 Ta1 I6",
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{
"id": "mp-1225833",
"created_at": "2022-09-04T14:46:17.539971Z",
"structure_string": "Cs2 Zn2 Fe2 F12\n1.0\n-3.726583 3.758621 5.351998\n3.726583 -3.758621 5.351998\n3.726583 3.758621 -5.351998\nCs Zn Fe F\n2 2 2 12\ndirect\n0.371670 0.621670 0.750000 Cs\n0.628330 0.378330 0.250000 Cs\n0.000000 0.000000 0.500000 Zn\n0.000000 0.500000 0.000000 Zn\n0.000000 0.000000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.314777 0.064777 0.250000 F\n0.928933 0.678933 0.250000 F\n0.329015 0.690762 0.261146 F\n0.929616 0.067869 0.238854 F\n0.329015 0.067869 0.638254 F\n0.929616 0.690762 0.861746 F\n0.685223 0.935223 0.750000 F\n0.071067 0.321067 0.750000 F\n0.670985 0.309238 0.738854 F\n0.070384 0.932131 0.761146 F\n0.670985 0.932131 0.361746 F\n0.070384 0.309238 0.138254 F\n",
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{
"id": "mp-1214599",
"created_at": "2022-09-04T14:46:17.374709Z",
"structure_string": "Ba4 Mo2 O6 F8\n1.0\n4.788825 5.821084 0.000000\n-4.788825 5.821084 0.000000\n0.000000 4.287021 5.920423\nBa Mo O F\n4 2 6 8\ndirect\n0.558738 0.323356 0.178882 Ba\n0.323356 0.558738 0.678882 Ba\n0.323172 0.971908 0.006422 Ba\n0.971908 0.323172 0.506422 Ba\n0.794478 0.854326 0.121802 Mo\n0.854326 0.794478 0.621802 Mo\n0.908366 0.089141 0.999657 O\n0.089141 0.908366 0.499657 O\n0.544373 0.903602 0.281786 O\n0.903602 0.544373 0.781786 O\n0.873272 0.748349 0.381042 O\n0.748349 0.873272 0.881042 O\n0.294341 0.592596 0.300965 F\n0.592596 0.294341 0.800965 F\n0.542366 0.720035 0.781557 F\n0.720035 0.542366 0.281557 F\n0.740984 0.075783 0.478172 F\n0.075783 0.740984 0.978172 F\n0.221619 0.297795 0.123215 F\n0.297795 0.221619 0.623215 F\n",
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{
"id": "mp-1223619",
"created_at": "2022-09-04T14:46:14.501049Z",
"structure_string": "Mg4 Al4 Si16 O60\n1.0\n5.365802 0.000000 0.000000\n0.000000 12.846498 0.000000\n0.000000 0.000000 18.234942\nMg Al Si O\n4 4 16 60\ndirect\n0.500000 0.500000 0.596267 Mg\n0.500000 0.000000 0.903733 Mg\n0.500000 0.500000 0.403733 Mg\n0.500000 0.000000 0.096267 Mg\n0.000000 0.500000 0.656890 Al\n0.000000 0.000000 0.843110 Al\n0.000000 0.500000 0.343110 Al\n0.000000 0.000000 0.156890 Al\n0.810309 0.284808 0.586305 Si\n0.189691 0.715192 0.586305 Si\n0.810309 0.215192 0.913695 Si\n0.189691 0.784808 0.913695 Si\n0.189691 0.715192 0.413695 Si\n0.810309 0.284808 0.413695 Si\n0.189691 0.784808 0.086305 Si\n0.810309 0.215192 0.086305 Si\n0.300981 0.283839 0.665374 Si\n0.699019 0.716161 0.665374 Si\n0.300981 0.216161 0.834626 Si\n0.699019 0.783839 0.834626 Si\n0.699019 0.716161 0.334626 Si\n0.300981 0.283839 0.334626 Si\n0.699019 0.783839 0.165374 Si\n0.300981 0.216161 0.165374 Si\n0.817951 0.411988 0.596606 O\n0.182049 0.588012 0.596606 O\n0.817951 0.088012 0.903394 O\n0.182049 0.911988 0.903394 O\n0.182049 0.588012 0.403394 O\n0.817951 0.411988 0.403394 O\n0.182049 0.911988 0.096606 O\n0.817951 0.088012 0.096606 O\n0.862650 0.442398 0.748050 O\n0.137350 0.557602 0.748050 O\n0.862650 0.057602 0.751950 O\n0.137350 0.942398 0.751950 O\n0.137350 0.557602 0.251950 O\n0.862650 0.442398 0.251950 O\n0.137350 0.942398 0.248050 O\n0.862650 0.057602 0.248050 O\n0.828398 0.251336 0.500000 O\n0.171602 0.748664 0.500000 O\n0.828398 0.248664 0.000000 O\n0.171602 0.751336 0.000000 O\n0.046497 0.233066 0.630222 O\n0.953503 0.766934 0.630222 O\n0.046497 0.266934 0.869778 O\n0.953503 0.733066 0.869778 O\n0.953503 0.766934 0.369778 O\n0.046497 0.233066 0.369778 O\n0.953503 0.733066 0.130222 O\n0.046497 0.266934 0.130222 O\n0.332626 0.250000 0.750000 O\n0.667374 0.750000 0.750000 O\n0.667374 0.750000 0.250000 O\n0.332626 0.250000 0.250000 O\n0.500000 0.500000 0.966404 O\n0.500000 0.000000 0.533596 O\n0.500000 0.500000 0.033596 O\n0.500000 0.000000 0.466404 O\n0.277367 0.411203 0.660473 O\n0.722633 0.588797 0.660473 O\n0.277367 0.088797 0.839527 O\n0.722633 0.911203 0.839527 O\n0.722633 0.588797 0.339527 O\n0.277367 0.411203 0.339527 O\n0.722633 0.911203 0.160473 O\n0.277367 0.088797 0.160473 O\n0.395703 0.425868 0.500000 O\n0.604297 0.574132 0.500000 O\n0.395703 0.074132 0.000000 O\n0.604297 0.925868 0.000000 O\n0.544242 0.243027 0.619185 O\n0.455758 0.756973 0.619185 O\n0.544242 0.256973 0.880815 O\n0.455758 0.743027 0.880815 O\n0.455758 0.756973 0.380815 O\n0.544242 0.243027 0.380815 O\n0.455758 0.743027 0.119185 O\n0.544242 0.256973 0.119185 O\n0.000000 0.500000 0.966482 O\n0.000000 0.000000 0.533518 O\n0.000000 0.500000 0.033518 O\n0.000000 0.000000 0.466482 O\n",
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"formula_full": "Mg4 Al4 Si16 O60",
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{
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"structure_string": "Ca1 Mg6 Nb1 O8\n1.0\n8.866461 0.000000 0.000000\n0.000000 4.411051 0.000000\n0.000000 0.000000 4.411051\nCa Mg Nb O\n1 6 1 8\ndirect\n-0.000000 0.000000 -0.000000 Ca\n-0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.250171 0.000000 0.500000 Mg\n0.749829 -0.000000 0.500000 Mg\n0.250171 0.500000 0.000000 Mg\n0.749829 0.500000 -0.000000 Mg\n0.500000 0.000000 -0.000000 Nb\n0.252471 0.000000 0.000000 O\n0.747529 -0.000000 -0.000000 O\n0.250774 0.500000 0.500000 O\n0.749226 0.500000 0.500000 O\n-0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n-0.000000 0.500000 -0.000000 O\n0.500000 0.500000 -0.000000 O\n",
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"formula_full": "Ca1 Mg6 Nb1 O8",
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{
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"created_at": "2022-09-04T14:46:25.787391Z",
"structure_string": "Ca4 Ni2 Os2 O12\n1.0\n5.407796 0.001130 -0.023733\n0.001168 5.615239 -0.001558\n-0.005810 -0.002141 7.708750\nCa Ni Os O\n4 2 2 12\ndirect\n0.985302 0.058858 0.251363 Ca\n0.514754 0.559046 0.248816 Ca\n0.014697 0.941141 0.748638 Ca\n0.485245 0.440955 0.751183 Ca\n0.500000 0.000000 0.000000 Ni\n0.000000 0.500000 0.500000 Ni\n0.499999 0.999999 0.500000 Os\n0.999999 0.500001 0.999999 Os\n0.686303 0.288692 0.448715 O\n0.813743 0.788600 0.051263 O\n0.313697 0.711307 0.551285 O\n0.186256 0.211401 0.948736 O\n0.208364 0.192338 0.548228 O\n0.291474 0.692242 0.951810 O\n0.791635 0.807661 0.451772 O\n0.708525 0.307759 0.048189 O\n0.095662 0.469520 0.241397 O\n0.404188 0.969493 0.258413 O\n0.595812 0.030507 0.741587 O\n0.904338 0.530480 0.758603 O\n",
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{
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"structure_string": "Li5 Mn3 Fe2 O10\n1.0\n5.234268 0.000000 0.000000\n-0.854576 5.151958 0.000000\n-1.842967 -2.803624 7.059399\nLi Mn Fe O\n5 3 2 10\ndirect\n0.381613 0.091869 0.414534 Li\n0.831077 0.716983 0.781884 Li\n0.500000 0.500000 0.500000 Li\n0.168923 0.283017 0.218116 Li\n0.618387 0.908131 0.585466 Li\n0.000000 0.500000 0.000000 Mn\n0.903369 0.100761 0.897118 Mn\n0.096631 0.899239 0.102882 Mn\n0.726609 0.321310 0.687915 Fe\n0.273391 0.678690 0.312085 Fe\n0.361230 0.374375 0.856502 O\n0.405145 0.797069 0.959154 O\n0.034783 0.213488 0.550316 O\n0.774763 0.013553 0.228153 O\n0.125972 0.556842 0.665285 O\n0.874028 0.443158 0.334715 O\n0.225237 0.986447 0.771847 O\n0.965217 0.786512 0.449684 O\n0.594855 0.202931 0.040846 O\n0.638770 0.625625 0.143498 O\n",
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{
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