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{
"id": "jvasp-21327",
"created_at": "2022-09-04T14:37:07.703789Z",
"updated_at": "2022-09-04T14:37:07.703810Z",
"structure_string": "Zn4 Bi2 W2 O12\n1.0\n0.000000 5.485251 -0.100533\n5.520271 0.000000 0.000000\n0.000000 -5.114766 -8.131348\nZn Bi W O\n4 2 2 12\ndirect\n0.288443 0.988251 0.256532 Zn\n0.711556 0.488251 0.243468 Zn\n0.711556 0.011749 0.743468 Zn\n0.288443 0.511749 0.756532 Zn\n0.500000 0.000000 -0.000000 Bi\n0.499999 0.500000 0.500000 Bi\n-0.000000 0.000000 0.500000 W\n0.000000 0.500000 0.000000 W\n0.666402 0.133552 0.285757 O\n0.333597 0.633552 0.214243 O\n0.739853 0.633470 0.059411 O\n0.260146 0.133470 0.440589 O\n0.260145 0.366530 0.940589 O\n0.980469 0.196923 0.096061 O\n0.019530 0.803077 0.903939 O\n0.980469 0.303077 0.596061 O\n0.333597 0.866448 0.714243 O\n0.019530 0.696922 0.403939 O\n0.739853 0.866530 0.559411 O\n0.666402 0.366448 0.785757 O\n",
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{
"id": "jvasp-59409",
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],
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"density_atomic": 0.07014697050536758,
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"formula_full": "Zn4 Bi4 As4 O20",
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"formula_anonymous": "ABCD5",
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"spacegroup": 19
},
{
"id": "jvasp-9563",
"created_at": "2022-09-04T14:37:01.859507Z",
"updated_at": "2022-09-04T14:37:01.859546Z",
"structure_string": "Zn4 Bi4 O10\n1.0\n3.544295 0.012593 -0.428465\n-0.008327 6.258888 0.116294\n-2.137726 -0.225992 12.018447\nZn Bi O\n4 4 10\ndirect\n0.896798 0.263370 0.146817 Zn\n0.634073 0.633754 0.883935 Zn\n0.133967 0.866242 0.383930 Zn\n0.396888 0.236649 0.646817 Zn\n0.641088 0.359307 0.391276 Bi\n-0.117511 0.761481 0.632363 Bi\n0.141217 0.140681 0.891274 Bi\n0.382426 0.738528 0.132368 Bi\n0.067001 0.151599 0.317120 O\n0.597881 0.728642 0.347795 O\n0.800981 0.576712 0.050890 O\n0.567137 0.348394 0.817128 O\n-0.715423 0.467567 0.534878 O\n0.097997 0.771349 0.847791 O\n-0.055095 0.100453 0.694924 O\n0.784673 0.032432 0.034888 O\n0.444832 0.399550 0.194924 O\n0.301038 0.923294 0.550884 O\n",
"nsites": 18,
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"elements": [
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],
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"formula_full": "Zn4 Bi4 O10",
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{
"id": "jvasp-19354",
"created_at": "2022-09-04T14:38:35.062099Z",
"updated_at": "2022-09-04T14:38:35.062119Z",
"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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{
"id": "jvasp-58604",
"created_at": "2022-09-04T14:37:28.436874Z",
"updated_at": "2022-09-04T14:37:28.436901Z",
"structure_string": "Zn4 Bi6 O16\n1.0\n3.402485 -5.893276 0.000000\n3.402485 5.893276 -0.000000\n-0.000000 -0.000000 9.427825\nZn Bi O\n4 6 16\ndirect\n0.666666 0.333332 0.955089 Zn\n0.333332 0.666666 0.455089 Zn\n0.666666 0.333332 0.600363 Zn\n0.333332 0.666666 0.100363 Zn\n0.165482 0.330964 0.757579 Bi\n0.834517 0.165481 0.257579 Bi\n0.330964 0.165482 0.257579 Bi\n0.834517 0.669034 0.257579 Bi\n0.669034 0.834517 0.757579 Bi\n0.165481 0.834517 0.757579 Bi\n0.488219 0.511779 0.619131 O\n0.976439 0.488219 0.119130 O\n0.333332 0.666666 0.887572 O\n0.000000 0.000000 0.140196 O\n0.000000 0.000000 0.640196 O\n0.511779 0.488219 0.119130 O\n0.023560 0.511780 0.619131 O\n0.174764 0.825235 0.364384 O\n0.174764 0.349528 0.364384 O\n0.349528 0.174764 0.864384 O\n0.825235 0.174764 0.864384 O\n0.488219 0.976439 0.619131 O\n0.650471 0.825234 0.364384 O\n0.825234 0.650471 0.864384 O\n0.511780 0.023560 0.119130 O\n0.666666 0.333332 0.387572 O\n",
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{
"id": "jvasp-26750",
"created_at": "2022-09-04T14:38:28.225996Z",
"updated_at": "2022-09-04T14:38:28.226007Z",
"structure_string": "Zn4 Bi8 B8 O28\n1.0\n4.942165 0.000000 0.000000\n0.000000 10.896086 0.000000\n0.000000 0.000000 11.005410\nZn Bi B O\n4 8 8 28\ndirect\n0.069651 0.741158 0.242750 Zn\n0.069651 0.241158 0.257250 Zn\n0.069651 0.258843 0.757250 Zn\n0.069651 0.758843 0.742750 Zn\n0.583017 0.321990 0.027932 Bi\n0.579229 0.512715 0.315273 Bi\n0.579229 0.487285 0.684727 Bi\n0.583017 0.678010 0.972068 Bi\n0.579229 0.987286 0.815273 Bi\n0.583017 0.178010 0.527932 Bi\n0.583017 0.821990 0.472068 Bi\n0.579229 0.012715 0.184727 Bi\n0.126176 0.486179 0.127602 B\n0.078113 0.615981 0.521569 B\n0.078113 0.115981 0.978431 B\n0.126176 0.013822 0.627602 B\n0.126176 0.986179 0.372398 B\n0.078113 0.384019 0.478431 B\n0.126176 0.513822 0.872398 B\n0.078113 0.884019 0.021569 B\n0.268563 0.128212 0.674295 O\n0.336423 0.634272 0.483311 O\n0.336423 0.865729 0.983311 O\n0.336423 0.134271 0.016689 O\n0.249310 0.587830 0.201252 O\n0.249310 0.912171 0.701252 O\n0.336423 0.365729 0.516689 O\n0.738146 0.699819 0.328149 O\n0.249310 0.412171 0.798748 O\n0.830380 0.019768 0.639523 O\n0.738146 0.800182 0.828149 O\n0.830380 0.980233 0.360477 O\n0.268563 0.871789 0.325705 O\n0.925232 0.696891 0.585971 O\n0.925232 0.803109 0.085971 O\n0.738146 0.300181 0.671851 O\n0.218527 0.000000 0.500000 O\n0.830380 0.519768 0.860477 O\n0.249310 0.087830 0.298748 O\n0.830380 0.480232 0.139523 O\n0.954905 0.000000 0.000000 O\n0.738146 0.199819 0.171851 O\n0.268563 0.371789 0.174295 O\n0.925232 0.196891 0.914029 O\n0.218527 0.500000 0.000000 O\n0.954905 0.500000 0.500000 O\n0.925232 0.303109 0.414029 O\n0.268563 0.628212 0.825705 O\n",
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{
"id": "jvasp-13058",
"created_at": "2022-09-04T14:38:16.214328Z",
"updated_at": "2022-09-04T14:38:16.214346Z",
"structure_string": "Zn4 C4 N8\n1.0\n5.034718 0.000000 2.196733\n2.517359 6.217700 1.098366\n0.030848 0.000000 6.797231\nZn C N\n4 4 8\ndirect\n0.170667 0.704334 0.204334 Zn\n0.625000 0.204334 0.295666 Zn\n0.125001 0.795666 0.704334 Zn\n0.079334 0.295666 0.795666 Zn\n0.691617 0.183383 0.683383 C\n0.625001 0.683384 0.816616 C\n0.558384 0.816617 0.316616 C\n0.125000 0.316617 0.183383 C\n0.271048 0.379012 0.236482 N\n0.349941 0.763518 0.379012 N\n0.886543 0.620988 0.763517 N\n0.492470 0.236482 0.620988 N\n0.978953 0.263518 0.120987 N\n0.900061 0.120988 0.736482 N\n0.757531 0.879012 0.263518 N\n0.363459 0.736482 0.879012 N\n",
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{
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"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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],
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"density_atomic": 0.05040927714729204,
"volume": 555.4533130516065,
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"formula_full": "Zn4 C8 S8 N8",
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{
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"created_at": "2022-09-04T14:37:27.571168Z",
"updated_at": "2022-09-04T14:37:27.571192Z",
"structure_string": "Zn4 Cl8\n1.0\n6.119620 0.000000 0.000000\n0.000000 6.421573 0.000000\n0.000000 0.000000 7.541139\nZn Cl\n4 8\ndirect\n0.373779 0.585091 0.375459 Zn\n0.873779 0.414909 0.624541 Zn\n0.873779 0.914908 0.875459 Zn\n0.373779 0.085091 0.124541 Zn\n0.001155 0.579219 0.875052 Cl\n0.501155 0.420780 0.124948 Cl\n0.501155 0.920780 0.375052 Cl\n0.001155 0.079219 0.624948 Cl\n-0.002034 0.076881 0.127519 Cl\n0.497966 0.923118 0.872482 Cl\n0.497966 0.423118 0.627519 Cl\n-0.002034 0.576881 0.372481 Cl\n",
"nsites": 12,
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"elements": [
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],
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"density": 3.0552722220661908,
"density_atomic": 0.04049285710543735,
"volume": 296.34856263053484,
"volume_molar": 14.872106318206306,
"formula_full": "Zn4 Cl8",
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"formula_anonymous": "AB2",
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{
"id": "jvasp-109657",
"created_at": "2022-09-04T14:38:18.921693Z",
"updated_at": "2022-09-04T14:38:18.921713Z",
"structure_string": "Zn4 Co1 Se5\n1.0\n6.139794 0.006858 3.281069\n4.819455 3.803941 3.281069\n0.006503 0.002261 9.851163\nZn Co Se\n4 1 5\ndirect\n0.598538 0.598539 0.603747 Zn\n0.202409 0.202410 0.197978 Zn\n0.798454 0.798455 0.801720 Zn\n0.401368 0.401369 0.395494 Zn\n-0.000976 -0.000976 0.000956 Co\n0.800845 0.800846 0.548548 Se\n0.405773 0.405774 0.140787 Se\n0.998251 0.998253 0.758149 Se\n0.601243 0.601244 0.350766 Se\n0.194086 0.194086 0.951856 Se\n",
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],
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"density": 5.1723866687819795,
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"volume": 229.66158011914945,
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"formula_full": "Zn4 Co1 Se5",
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"spacegroup": 8
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{
"id": "jvasp-58180",
"created_at": "2022-09-04T14:37:05.378375Z",
"updated_at": "2022-09-04T14:37:05.378407Z",
"structure_string": "Zn4 Co2 Ir2 O12\n1.0\n0.000000 5.105404 0.011847\n5.126065 0.000000 0.000000\n0.000000 -5.087490 -7.544217\nZn Co Ir O\n4 2 2 12\ndirect\n0.241795 0.032555 0.249758 Zn\n0.758204 0.532555 0.250241 Zn\n0.241795 0.467446 0.749759 Zn\n0.758204 0.967446 0.750242 Zn\n0.000000 0.500000 0.000000 Co\n0.000000 0.000000 0.500000 Co\n0.500000 0.500000 0.500000 Ir\n0.499999 0.000000 -0.000000 Ir\n0.766287 0.183992 0.936326 O\n0.617797 0.671319 0.936349 O\n0.233712 0.683993 0.563674 O\n0.869693 0.915491 0.254276 O\n0.130306 0.084510 0.745724 O\n0.233712 0.816009 0.063674 O\n0.382202 0.328682 0.063651 O\n0.617797 0.828683 0.436348 O\n0.382202 0.171318 0.563652 O\n0.869693 0.584510 0.754277 O\n0.766287 0.316008 0.436326 O\n0.130306 0.415491 0.245723 O\n",
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],
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"formula_full": "Zn4 Co2 Ir2 O12",
"formula_reduced": "Zn2CoIrO6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 14
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{
"id": "jvasp-57967",
"created_at": "2022-09-04T14:37:01.269812Z",
"updated_at": "2022-09-04T14:37:01.269828Z",
"structure_string": "Zn4 Co2 N4\n1.0\n3.508601 0.002374 0.002650\n1.748830 6.477453 -0.040183\n1.747528 1.622695 5.382661\nZn Co N\n4 2 4\ndirect\n0.653157 0.497270 0.200968 Zn\n0.349868 0.503237 0.801464 Zn\n0.116214 0.174140 0.598584 Zn\n0.886837 0.826364 0.403869 Zn\n0.383252 0.106182 0.131939 Co\n0.619788 0.894323 0.870517 Co\n0.202469 0.353089 0.246422 N\n0.800559 0.647418 0.756031 N\n0.484930 0.812515 0.221181 N\n0.518114 0.187992 0.781279 N\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Zn",
"Co",
"N"
],
"chemical_system": "Co-N-Zn",
"density": 5.903085832293173,
"density_atomic": 0.08162303383779235,
"volume": 122.51443654830057,
"volume_molar": 7.377991820259546,
"formula_full": "Zn4 Co2 N4",
"formula_reduced": "Zn2CoN2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 2.25050964,
"spacegroup": 12
}
]
}