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{
"id": "jvasp-44704",
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"structure_string": "Li5 Mn7 O12\n1.0\n5.102361 0.099011 -0.076688\n2.316332 4.547361 0.076688\n-0.587868 0.938628 9.742438\nLi Mn O\n5 7 12\ndirect\n0.157359 0.662322 0.507947 Li\n0.331700 0.842858 0.990496 Li\n0.662321 0.157360 0.992053 Li\n0.842857 0.331701 0.509504 Li\n0.920910 0.920911 0.750000 Li\n0.583888 0.583888 0.750000 Mn\n0.416599 0.416599 0.250000 Mn\n0.507558 -0.003803 0.503715 Mn\n0.745459 0.745459 0.250000 Mn\n-0.003804 0.507558 0.996285 Mn\n0.074267 0.074267 0.250000 Mn\n0.254174 0.254174 0.750000 Mn\n0.798237 0.004780 0.376882 O\n0.994184 0.213299 0.872825 O\n0.213298 0.994185 0.627175 O\n0.167670 0.341029 0.378690 O\n0.341028 0.167670 0.121310 O\n0.310887 0.523571 0.864832 O\n0.523570 0.310888 0.635169 O\n0.473603 0.691811 0.365963 O\n0.691811 0.473604 0.134037 O\n0.651754 0.835876 0.877802 O\n0.835875 0.651755 0.622198 O\n0.004779 0.798237 0.123119 O\n",
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{
"id": "jvasp-44389",
"created_at": "2022-09-04T14:38:11.105912Z",
"updated_at": "2022-09-04T14:38:11.105937Z",
"structure_string": "Mn2 Fe3 Co3 O16\n1.0\n5.579642 -0.000484 0.001238\n-2.789367 4.859806 0.084478\n-0.002102 -0.153420 8.611279\nMn Fe Co O\n2 3 3 16\ndirect\n0.663880 0.327780 0.486887 Mn\n0.331811 0.663639 0.991007 Mn\n0.834254 0.668522 0.210402 Fe\n0.168510 0.832954 0.712284 Fe\n0.664424 0.832953 0.712287 Fe\n0.336293 0.169789 0.208614 Co\n0.833480 0.169790 0.208616 Co\n0.167042 0.334100 0.708842 Co\n0.166107 0.828067 0.101090 O\n0.334367 0.668752 0.600030 O\n0.480357 0.520035 0.838587 O\n0.039666 0.520040 0.838584 O\n0.833864 0.667751 0.598936 O\n0.166820 0.333665 0.100197 O\n0.959113 0.480262 0.340036 O\n-0.000523 -0.001039 0.317540 O\n0.832143 0.164515 0.600419 O\n-0.000549 -0.001083 0.820327 O\n0.482458 0.964937 0.842350 O\n0.670057 0.340139 0.099645 O\n0.520792 0.041593 0.337509 O\n0.332356 0.164517 0.600416 O\n0.521135 0.480266 0.340029 O\n0.661943 0.828071 0.101091 O\n",
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{
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"updated_at": "2022-09-04T14:38:11.113957Z",
"structure_string": "Na12 N4 O8\n1.0\n6.455452 -0.000000 0.000000\n0.000000 6.455452 0.000000\n0.000000 0.000000 9.211634\nNa N O\n12 4 8\ndirect\n0.000000 0.500000 0.000000 Na\n0.762869 0.237131 0.747671 Na\n0.737131 0.737131 0.752329 Na\n0.262869 0.262869 0.752329 Na\n0.237131 0.762869 0.747671 Na\n0.500000 0.000000 0.500000 Na\n0.500000 0.000000 0.000000 Na\n0.762869 0.237131 0.252329 Na\n0.737131 0.737131 0.247671 Na\n0.262869 0.262869 0.247671 Na\n0.237131 0.762869 0.252329 Na\n0.000000 0.500000 0.500000 Na\n0.000000 0.000000 0.882735 N\n0.500000 0.500000 0.617264 N\n0.500000 0.500000 0.382735 N\n0.000000 0.000000 0.117264 N\n0.500000 0.000000 0.750000 O\n0.117271 0.117271 0.000000 O\n0.500000 0.000000 0.250000 O\n0.000000 0.500000 0.250000 O\n0.382729 0.617271 0.500000 O\n0.617271 0.382729 0.500000 O\n0.000000 0.500000 0.750000 O\n0.882728 0.882728 0.000000 O\n",
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{
"id": "jvasp-19087",
"created_at": "2022-09-04T14:37:00.247620Z",
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"structure_string": "Na8 N8 O8\n1.0\n0.000000 5.115398 0.017769\n9.187041 0.000000 0.000000\n0.000000 -0.936573 -5.994172\nNa N O\n8 8 8\ndirect\n0.212841 0.247113 0.068422 Na\n0.787159 0.747113 0.431577 Na\n0.787159 0.752887 0.931577 Na\n0.212842 0.252887 0.568422 Na\n0.318644 0.935622 0.220474 Na\n0.681356 0.435622 0.279526 Na\n0.681357 0.064378 0.779526 Na\n0.318644 0.564378 0.720473 Na\n0.095483 0.571792 0.246893 N\n0.786024 0.171179 0.347246 N\n0.786024 0.328821 0.847245 N\n0.213977 0.828821 0.652754 N\n0.904517 0.071792 0.253107 N\n0.904518 0.428207 0.753106 N\n0.095483 0.928207 0.746893 N\n0.213977 0.671179 0.152754 N\n0.471083 0.848026 0.631175 O\n0.471082 0.651974 0.131175 O\n0.528918 0.151974 0.368824 O\n0.528918 0.348026 0.868824 O\n0.231202 0.450607 0.323195 O\n0.768799 0.950607 0.176805 O\n0.768799 0.549393 0.676805 O\n0.231202 0.049393 0.823195 O\n",
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{
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"created_at": "2022-09-04T14:36:11.096886Z",
"updated_at": "2022-09-04T14:36:11.096902Z",
"structure_string": "Lu4 B16 Ru4\n1.0\n3.533016 0.000000 0.000000\n0.000000 5.895987 0.000000\n0.000000 -0.000000 11.396236\nLu B Ru\n4 16 4\ndirect\n0.000000 0.129260 0.850149 Lu\n0.000000 0.870740 0.149852 Lu\n0.000000 0.370740 0.350149 Lu\n0.000000 0.629261 0.649852 Lu\n0.500001 0.976329 0.692850 B\n0.500001 0.023672 0.307150 B\n0.500001 0.523672 0.192850 B\n0.500001 0.476328 0.807151 B\n0.500001 0.886987 0.547518 B\n0.500001 0.113013 0.452483 B\n0.500001 0.613013 0.047518 B\n0.500001 0.386987 0.952483 B\n0.500001 0.865295 0.970374 B\n0.500001 0.134706 0.029626 B\n0.500001 0.634706 0.470374 B\n0.500001 0.365294 0.529626 B\n0.500001 0.792066 0.813916 B\n0.500001 0.207935 0.186085 B\n0.500001 0.707935 0.313915 B\n0.500001 0.292066 0.686085 B\n0.000000 0.142050 0.593613 Ru\n0.000000 0.857951 0.406387 Ru\n0.000000 0.357951 0.093613 Ru\n0.000000 0.642050 0.906387 Ru\n",
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{
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"created_at": "2022-09-04T14:36:11.231233Z",
"updated_at": "2022-09-04T14:36:11.231264Z",
"structure_string": "Cr3 Sb1 P4 O16\n1.0\n0.000000 4.807774 -0.002033\n5.774522 0.000000 0.000000\n0.000000 -0.037024 -9.962837\nCr Sb P O\n3 1 4 16\ndirect\n0.424195 0.500000 0.227436 Cr\n0.575302 0.000000 0.778409 Cr\n0.931958 0.000000 0.263323 Cr\n0.065383 0.500000 0.723115 Sb\n0.160919 0.000000 0.585106 P\n0.373089 0.000000 0.085527 P\n0.610728 0.500000 0.928653 P\n0.858824 0.500000 0.398307 P\n0.714611 0.288946 0.321988 O\n0.864728 0.000000 0.639486 O\n0.686296 0.000000 0.110316 O\n0.751098 0.712753 0.855519 O\n0.751098 0.287247 0.855519 O\n0.677853 0.500000 0.077457 O\n0.315604 0.000000 0.934371 O\n0.173763 0.500000 0.379922 O\n0.220128 0.792873 0.161741 O\n0.296996 0.500000 0.906449 O\n0.714611 0.711054 0.321988 O\n0.336888 0.202176 0.653513 O\n0.336888 0.797824 0.653513 O\n0.164426 0.000000 0.433157 O\n0.220128 0.207126 0.161741 O\n0.774483 0.500000 0.543443 O\n",
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{
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"structure_string": "Ca8 P4 N12\n1.0\n5.199431 0.000000 0.000000\n-2.599716 5.160136 0.000000\n0.000000 -0.000000 11.263752\nCa P N\n8 4 12\ndirect\n0.051481 0.102961 0.857722 Ca\n0.448519 0.897039 0.357722 Ca\n0.551480 0.102961 0.642277 Ca\n0.362998 0.725998 0.925916 Ca\n0.862998 0.725998 0.574084 Ca\n0.137001 0.274003 0.425916 Ca\n0.637001 0.274003 0.074084 Ca\n0.948519 0.897039 0.142277 Ca\n0.744875 0.489750 0.835001 P\n0.755125 0.510250 0.335002 P\n0.255125 0.510250 0.164998 P\n0.244875 0.489750 0.664998 P\n0.540784 0.581569 0.750000 N\n0.160025 0.320051 0.049350 N\n0.839974 0.679950 0.950650 N\n0.339974 0.679950 0.549349 N\n0.911408 0.822818 0.359199 N\n0.411408 0.822818 0.140801 N\n0.588591 0.177183 0.859199 N\n0.040784 0.581569 0.750000 N\n0.459216 0.418432 0.250000 N\n0.959216 0.418432 0.250000 N\n0.660025 0.320051 0.450650 N\n0.088591 0.177183 0.640801 N\n",
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{
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"structure_string": "Tb4 Mn4 B16\n1.0\n3.440373 0.000000 0.000000\n0.000000 5.913978 -0.000000\n0.000000 0.000000 11.434781\nTb Mn B\n4 4 16\ndirect\n0.000000 0.125394 0.849463 Tb\n0.000000 0.874607 0.150537 Tb\n0.000000 0.374606 0.349463 Tb\n0.000000 0.625394 0.650537 Tb\n0.000000 0.126805 0.583394 Mn\n0.000000 0.873195 0.416606 Mn\n0.000000 0.373195 0.083394 Mn\n0.000000 0.626805 0.916606 Mn\n0.500000 0.525062 0.190428 B\n0.500000 0.474938 0.809572 B\n0.500000 0.888107 0.546115 B\n0.500000 0.111894 0.453885 B\n0.500000 0.611894 0.046115 B\n0.500000 0.388107 0.953885 B\n0.500000 0.861053 0.967781 B\n0.500000 0.780087 0.816665 B\n0.500000 0.638947 0.467782 B\n0.500000 0.361053 0.532218 B\n0.500000 0.025062 0.309572 B\n0.500000 0.219913 0.183334 B\n0.500000 0.719913 0.316666 B\n0.500000 0.280087 0.683334 B\n0.500000 0.138947 0.032218 B\n0.500000 0.974938 0.690428 B\n",
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{
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"structure_string": "Ba4 Zn2 Si4 O14\n1.0\n6.703542 0.004534 -1.544422\n-2.014428 6.393713 -1.544422\n0.004138 0.005645 8.523321\nBa Zn Si O\n4 2 4 14\ndirect\n0.816663 0.731349 0.026330 Ba\n0.731349 0.816663 0.526330 Ba\n0.268650 0.183336 0.473670 Ba\n0.183336 0.268651 0.973670 Ba\n0.741000 0.258999 0.250000 Zn\n0.258999 0.741000 0.750000 Zn\n0.167862 0.604023 0.362611 Si\n0.395976 0.832137 0.137390 Si\n0.832137 0.395976 0.637390 Si\n0.604024 0.167863 0.862611 Si\n0.759210 0.023236 0.867049 O\n0.618452 0.325315 0.044487 O\n0.976764 0.240790 0.632951 O\n0.674685 0.381547 0.455514 O\n0.041849 0.355314 0.263912 O\n0.665273 0.334727 0.750000 O\n0.355315 0.041850 0.763912 O\n0.334727 0.665272 0.250000 O\n0.240790 0.976764 0.132951 O\n0.023236 0.759209 0.367049 O\n0.958150 0.644685 0.736088 O\n0.381548 0.674685 0.955514 O\n0.644685 0.958150 0.236088 O\n0.325315 0.618452 0.544487 O\n",
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{
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{
"id": "jvasp-44097",
"created_at": "2022-09-04T14:36:14.636174Z",
"updated_at": "2022-09-04T14:36:14.636202Z",
"structure_string": "Zn4 Se4 O16\n1.0\n4.943205 0.000000 0.000000\n0.000000 6.767342 0.000000\n0.000000 0.000000 9.151264\nZn Se O\n4 4 16\ndirect\n0.000000 0.000000 0.000000 Zn\n0.000000 0.500000 0.000000 Zn\n0.500000 0.000000 0.500000 Zn\n0.500000 0.500000 0.500000 Zn\n0.527876 0.750000 0.180957 Se\n0.027876 0.250000 0.319043 Se\n0.972123 0.750000 0.680957 Se\n0.472123 0.250000 0.819042 Se\n0.327721 0.458444 0.875017 O\n0.930400 0.750000 0.866036 O\n0.430401 0.250000 0.633963 O\n0.827720 0.541555 0.624983 O\n0.296516 0.750000 0.625396 O\n0.827720 0.958444 0.624983 O\n0.172279 0.458444 0.375017 O\n0.069599 0.250000 0.133963 O\n0.703483 0.250000 0.374603 O\n0.569598 0.750000 0.366037 O\n0.796515 0.250000 0.874603 O\n0.672278 0.541555 0.124983 O\n0.203484 0.750000 0.125396 O\n0.672278 0.958444 0.124983 O\n0.172279 0.041556 0.375017 O\n0.327721 0.041556 0.875017 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Zn",
"Se",
"O"
],
"chemical_system": "O-Se-Zn",
"density": 4.520946454781676,
"density_atomic": 0.07839771612684626,
"volume": 306.13136690319374,
"volume_molar": 7.681525760592658,
"formula_full": "Zn4 Se4 O16",
"formula_reduced": "ZnSeO4",
"formula_anonymous": "ABC4",
"energy_above_hull": 1.5885196277777784,
"spacegroup": 62
}
]
}