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{
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{
"id": "jvasp-10368",
"created_at": "2022-09-04T14:37:17.803208Z",
"updated_at": "2022-09-04T14:37:17.803220Z",
"structure_string": "Zn1 Bi4 O8\n1.0\n5.431980 -0.700277 2.854684\n1.407524 5.292984 2.854684\n-1.042858 -0.700277 6.047155\nZn Bi O\n1 4 8\ndirect\n0.500000 0.500000 0.499999 Zn\n0.500000 0.999998 0.500001 Bi\n0.999999 0.499999 0.500001 Bi\n0.500000 0.499999 -0.000000 Bi\n0.000000 0.000000 0.000000 Bi\n0.736892 0.273813 0.736892 O\n0.263107 0.263108 0.726186 O\n0.263107 0.726186 0.263107 O\n0.726185 0.263107 0.263108 O\n0.256195 0.256196 0.256196 O\n0.743804 0.743803 0.743805 O\n0.273815 0.736892 0.736892 O\n0.736892 0.736891 0.273814 O\n",
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"structure_string": "Zn4 Bi4 O12\n1.0\n5.597291 0.000081 0.000905\n-0.000154 5.656353 -0.003111\n-0.001346 -0.222056 8.388373\nZn Bi O\n4 4 12\ndirect\n0.982193 0.976261 0.755138 Zn\n0.517807 0.476268 0.255134 Zn\n0.482193 0.523731 0.744866 Zn\n0.017806 0.023737 0.244861 Zn\n0.000000 0.500000 0.000000 Bi\n0.500000 -0.000000 -0.000000 Bi\n0.500000 -0.000000 0.500000 Bi\n-0.000000 0.499999 0.500000 Bi\n0.857216 0.834955 0.070463 O\n0.668800 0.361613 0.910427 O\n0.331200 0.638386 0.089572 O\n0.142784 0.165044 0.929536 O\n0.831194 0.861612 0.410424 O\n0.133106 0.637560 0.766310 O\n0.633105 0.862434 0.733687 O\n0.866894 0.362439 0.233689 O\n0.357215 0.665043 0.429529 O\n0.366895 0.137564 0.266312 O\n0.642785 0.334956 0.570470 O\n0.168806 0.138387 0.589575 O\n",
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"formula_full": "Zn4 Bi4 O12",
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"formula_anonymous": "ABC3",
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"spacegroup": 14
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{
"id": "jvasp-8677",
"created_at": "2022-09-04T14:37:05.360188Z",
"updated_at": "2022-09-04T14:37:05.360200Z",
"structure_string": "Zn1 B2 Ir2\n1.0\n2.934399 0.000000 -0.670699\n-0.153298 2.930392 -0.670699\n-0.020627 -0.021734 6.664304\nZn B Ir\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Zn\n0.750000 0.250001 0.500000 B\n0.249999 0.750000 0.499999 B\n0.372630 0.372632 0.745263 Ir\n0.627368 0.627369 0.254736 Ir\n",
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],
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"density": 13.68194042654257,
"density_atomic": 0.08738142931823951,
"volume": 57.22039613005423,
"volume_molar": 6.891785596762917,
"formula_full": "Zn1 B2 Ir2",
"formula_reduced": "Zn(BIr)2",
"formula_anonymous": "AB2C2",
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"spacegroup": 139
},
{
"id": "jvasp-114005",
"created_at": "2022-09-04T14:38:47.840979Z",
"updated_at": "2022-09-04T14:38:47.840996Z",
"structure_string": "Zn1 B1 O1\n1.0\n4.731416 0.827252 0.000000\n0.538852 3.172632 0.000000\n0.000000 0.000000 3.110816\nZn B O\n1 1 1\ndirect\n0.012094 0.275334 0.000000 Zn\n-0.289310 -0.074077 0.000000 B\n0.431808 0.065317 0.000000 O\n",
"nsites": 3,
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"elements": [
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"volume": 45.30989179670324,
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"formula_full": "Zn1 B1 O1",
"formula_reduced": "ZnBO",
"formula_anonymous": "ABC",
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"spacegroup": 38
},
{
"id": "jvasp-29602",
"created_at": "2022-09-04T14:38:27.661975Z",
"updated_at": "2022-09-04T14:38:27.662003Z",
"structure_string": "Zn1 Br2\n1.0\n3.666504 0.036456 5.474116\n1.690858 3.253548 5.474116\n0.059364 0.036456 6.588298\nZn Br\n1 2\ndirect\n0.000000 0.000000 0.000000 Zn\n0.746528 0.746533 0.746532 Br\n0.253469 0.253470 0.253470 Br\n",
"nsites": 3,
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"elements": [
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],
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"volume": 76.74694616706054,
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"formula_full": "Zn1 Br2",
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"spacegroup": 166
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{
"id": "jvasp-119927",
"created_at": "2022-09-04T14:38:51.881039Z",
"updated_at": "2022-09-04T14:38:51.881067Z",
"structure_string": "Zn1 B1 Se1\n1.0\n2.894616 0.000000 -0.000000\n0.000000 2.894616 0.000000\n0.000000 -0.000000 6.619904\nZn B Se\n1 1 1\ndirect\n0.000000 0.000000 0.689044 Zn\n0.000000 0.000000 -0.008685 B\n0.000000 0.000000 0.288442 Se\n",
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"density": 4.645700806639449,
"density_atomic": 0.05408634655773279,
"volume": 55.466863467987125,
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},
{
"id": "jvasp-119928",
"created_at": "2022-09-04T14:38:54.243619Z",
"updated_at": "2022-09-04T14:38:54.243648Z",
"structure_string": "Zn1 B1 Se1\n1.0\n6.350127 -0.000000 0.000000\n-0.000000 6.350127 0.000000\n0.000000 0.000000 4.762595\nZn B Se\n1 1 1\ndirect\n-0.008847 0.276042 0.000000 Zn\n-0.054506 0.001080 0.000000 B\n0.286713 -0.010547 0.000000 Se\n",
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"elements": [
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"density_atomic": 0.015621142021024966,
"volume": 192.04741855379137,
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"formula_full": "Zn1 B1 Se1",
"formula_reduced": "ZnBSe",
"formula_anonymous": "ABC",
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"spacegroup": 6
},
{
"id": "jvasp-119926",
"created_at": "2022-09-04T14:38:52.133171Z",
"updated_at": "2022-09-04T14:38:52.133199Z",
"structure_string": "Zn1 B1 Se1\n1.0\n4.667534 0.000000 0.000000\n-2.333767 4.042203 -0.000000\n0.000000 0.000000 2.567892\nZn B Se\n1 1 1\ndirect\n0.666665 0.333333 0.000000 Zn\n0.000000 0.000000 0.000000 B\n0.333331 0.666666 0.000000 Se\n",
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],
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"density": 5.318663085008394,
"density_atomic": 0.061921132421713855,
"volume": 48.4487263502951,
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"formula_full": "Zn1 B1 Se1",
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"formula_anonymous": "ABC",
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"spacegroup": 187
},
{
"id": "jvasp-51269",
"created_at": "2022-09-04T14:37:05.987680Z",
"updated_at": "2022-09-04T14:37:05.987709Z",
"structure_string": "Zn1 B1 Se2\n1.0\n0.000000 3.276442 3.276442\n3.276442 0.000000 3.276442\n3.276442 3.276442 0.000000\nZn B Se\n1 1 2\ndirect\n0.250000 0.250000 0.250000 Zn\n0.500000 0.500000 0.500000 B\n0.000000 0.000000 0.000000 Se\n0.750000 0.750000 0.750000 Se\n",
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"elements": [
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"formula_anonymous": "ABC2",
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"spacegroup": 216
},
{
"id": "jvasp-29289",
"created_at": "2022-09-04T14:38:01.092390Z",
"updated_at": "2022-09-04T14:38:01.092405Z",
"structure_string": "Zn1 C2 S2 O6 F6\n1.0\n10.744589 0.011857 0.007101\n9.613978 4.797683 0.007101\n9.613978 2.271221 4.226035\nZn C S O F\n1 2 2 6 6\ndirect\n0.000000 0.000000 0.000000 Zn\n0.778316 0.778315 0.778314 C\n0.221685 0.221685 0.221685 C\n0.281547 0.281547 0.281547 S\n0.718454 0.718453 0.718452 S\n0.266373 0.019205 0.593042 O\n0.593043 0.266373 0.019204 O\n0.406958 0.733628 0.980794 O\n0.733629 0.980796 0.406956 O\n0.980796 0.406957 0.733627 O\n0.019205 0.593043 0.266372 O\n0.059980 0.773748 0.544354 F\n0.544356 0.059980 0.773747 F\n0.773749 0.544355 0.059979 F\n0.226253 0.455645 0.940020 F\n0.455646 0.940021 0.226251 F\n0.940021 0.226252 0.455644 F\n",
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{
"id": "jvasp-30025",
"created_at": "2022-09-04T14:38:06.586897Z",
"updated_at": "2022-09-04T14:38:06.586908Z",
"structure_string": "Zn4 C8 S8 N8\n1.0\n7.044362 -0.008263 2.511121\n-0.314024 7.647360 2.062238\n0.041248 -0.046211 10.312923\nZn C S N\n4 8 8 8\ndirect\n0.685643 0.396062 0.833457 Zn\n0.781562 0.065379 0.318900 Zn\n0.218439 0.934621 0.681100 Zn\n0.314358 0.603938 0.166543 Zn\n0.563257 0.103484 0.115296 C\n0.869095 0.703887 0.887827 C\n0.010878 0.255803 0.607917 C\n0.606261 0.424654 0.305882 C\n0.130906 0.296113 0.112173 C\n0.989123 0.744198 0.392082 C\n0.436744 0.896516 0.884704 C\n0.393740 0.575347 0.694117 C\n0.176701 0.168370 0.497092 S\n0.273954 0.680221 0.594018 S\n0.476339 0.039462 0.730994 S\n0.956849 0.882268 0.899158 S\n0.823300 0.831630 0.502908 S\n0.043151 0.117733 0.100842 S\n0.726047 0.319780 0.405981 S\n0.523661 0.960538 0.269006 S\n0.590748 0.203628 0.004272 N\n0.889484 0.318515 0.685408 N\n0.481519 0.496013 0.762870 N\n0.518482 0.503987 0.237129 N\n0.198489 0.423841 0.116907 N\n0.409253 0.796372 0.995727 N\n0.110517 0.681486 0.314591 N\n0.801512 0.576159 0.883093 N\n",
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"formula_full": "Zn4 C8 S8 N8",
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{
"id": "jvasp-101672",
"created_at": "2022-09-04T14:37:09.320055Z",
"updated_at": "2022-09-04T14:37:09.320065Z",
"structure_string": "Zn1 Cd1 Ag2\n1.0\n3.167388 -0.000000 0.000000\n0.000000 3.167388 0.000000\n-0.000000 0.000000 7.035618\nZn Cd Ag\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Zn\n0.500000 0.500000 -0.000000 Cd\n0.000000 0.000000 0.723857 Ag\n0.000000 0.000000 0.276144 Ag\n",
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}
]
}