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{
"id": "jvasp-62694",
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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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{
"id": "jvasp-97691",
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"structure_string": "Dy4 Mn8 O20\n1.0\n5.656007 0.000000 0.000000\n0.000000 7.232405 -0.000000\n0.000000 0.000000 8.523048\nDy Mn O\n4 8 20\ndirect\n0.000000 0.137772 0.172285 Dy\n0.000000 0.637772 0.327715 Dy\n0.000000 0.362228 0.672285 Dy\n0.000000 0.862229 0.827715 Dy\n0.255825 0.000000 0.500000 Mn\n0.744176 0.500000 0.000000 Mn\n0.744176 0.000000 0.500000 Mn\n0.255825 0.500000 0.000000 Mn\n0.500000 0.406333 0.351904 Mn\n0.500000 0.593667 0.648096 Mn\n0.500000 0.906334 0.148096 Mn\n0.500000 0.093667 0.851904 Mn\n0.000000 0.334847 0.945273 O\n0.000000 0.665154 0.054728 O\n0.000000 0.834847 0.554728 O\n0.000000 0.165154 0.445272 O\n0.245716 0.896479 0.293014 O\n0.729518 0.500000 0.500000 O\n0.270482 0.000000 0.000000 O\n0.500000 0.154815 0.431929 O\n0.500000 0.845185 0.568071 O\n0.500000 0.654816 0.068071 O\n0.500000 0.345185 0.931929 O\n0.245716 0.396479 0.206986 O\n0.245716 0.603522 0.793015 O\n0.754284 0.896479 0.293014 O\n0.754284 0.103522 0.706986 O\n0.754284 0.603522 0.793015 O\n0.754284 0.396479 0.206986 O\n0.245716 0.103522 0.706986 O\n0.729518 0.000000 0.000000 O\n0.270482 0.500000 0.500000 O\n",
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{
"id": "jvasp-95431",
"created_at": "2022-09-04T14:36:17.089780Z",
"updated_at": "2022-09-04T14:36:17.089804Z",
"structure_string": "Na4 U2 O8\n1.0\n3.515302 0.000000 0.000000\n0.000000 5.695239 0.000000\n0.000000 0.000000 9.811735\nNa U O\n4 2 8\ndirect\n0.500000 0.443092 0.184772 Na\n0.500000 0.056908 0.684772 Na\n0.500000 0.943092 0.315228 Na\n0.500000 0.556908 0.815228 Na\n0.000000 0.000000 0.000000 U\n0.000000 0.500000 0.500000 U\n0.000000 0.353025 0.679406 O\n0.500000 0.288028 0.446888 O\n0.000000 0.853025 0.820593 O\n0.500000 0.711973 0.553112 O\n0.000000 0.646975 0.320593 O\n0.500000 0.211973 0.946887 O\n0.000000 0.146975 0.179406 O\n0.500000 0.788028 0.053112 O\n",
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{
"id": "jvasp-98464",
"created_at": "2022-09-04T14:36:18.661450Z",
"updated_at": "2022-09-04T14:36:18.661482Z",
"structure_string": "Ta4 Pd6 Se16\n1.0\n3.596523 0.000000 0.000000\n0.000000 10.793212 0.000000\n0.000000 -0.000000 15.385684\nTa Pd Se\n4 6 16\ndirect\n0.500000 0.785500 0.882508 Ta\n0.500000 0.285500 0.617491 Ta\n0.500000 0.714500 0.382508 Ta\n0.500000 0.214500 0.117491 Ta\n0.000000 0.000000 0.000000 Pd\n0.000000 0.500000 0.500000 Pd\n0.000000 0.622251 0.783978 Pd\n0.000000 0.377749 0.216022 Pd\n0.000000 0.122251 0.716021 Pd\n0.000000 0.877749 0.283978 Pd\n0.000000 0.043921 0.156800 Se\n0.000000 0.956079 0.843200 Se\n0.000000 0.730884 0.507753 Se\n0.500000 0.954158 0.384082 Se\n0.000000 0.769115 0.007754 Se\n0.000000 0.456079 0.656800 Se\n0.000000 0.543921 0.343200 Se\n0.500000 0.752300 0.716486 Se\n0.500000 0.247700 0.283513 Se\n0.500000 0.252300 0.783513 Se\n0.500000 0.747700 0.216486 Se\n0.500000 0.545841 0.884082 Se\n0.500000 0.454158 0.115918 Se\n0.500000 0.045842 0.615918 Se\n0.000000 0.230884 -0.007754 Se\n0.000000 0.269115 0.492246 Se\n",
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{
"id": "jvasp-43652",
"created_at": "2022-09-04T14:36:19.098221Z",
"updated_at": "2022-09-04T14:36:19.098254Z",
"structure_string": "Li4 Fe2 F8\n1.0\n2.855982 0.000000 0.000000\n0.000000 4.937825 0.000000\n0.000000 -0.000000 10.082989\nLi Fe F\n4 2 8\ndirect\n0.500000 0.028566 0.717022 Li\n0.500000 0.471434 0.217022 Li\n0.500000 0.528565 0.782978 Li\n0.500000 0.971433 0.282978 Li\n0.000000 0.000000 0.000000 Fe\n0.000000 0.500000 0.500000 Fe\n0.000000 0.218168 0.173936 F\n0.500000 0.259132 0.405770 F\n0.500000 0.240867 0.905770 F\n0.000000 0.281832 0.673936 F\n0.000000 0.718167 0.326064 F\n0.500000 0.759132 0.094230 F\n0.500000 0.740867 0.594230 F\n0.000000 0.781831 0.826064 F\n",
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"density": 3.40345198863139,
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"volume": 142.19373222925694,
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"formula_anonymous": "AB2C4",
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"spacegroup": 55
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{
"id": "jvasp-97694",
"created_at": "2022-09-04T14:36:20.800988Z",
"updated_at": "2022-09-04T14:36:20.801005Z",
"structure_string": "Tl6 Cd4 I14\n1.0\n4.560960 0.000000 0.000000\n0.000000 13.699295 0.000000\n0.000000 0.000000 14.992255\nTl Cd I\n6 4 14\ndirect\n0.000000 0.888434 0.857155 Tl\n0.000000 0.388434 0.642845 Tl\n0.000000 0.611566 0.357155 Tl\n0.000000 0.500000 0.000000 Tl\n0.000000 0.000000 0.500000 Tl\n0.000000 0.111566 0.142845 Tl\n0.500000 0.230288 0.892041 Cd\n0.500000 0.769712 0.107959 Cd\n0.500000 0.269712 0.392041 Cd\n0.500000 0.730288 0.607959 Cd\n0.000000 0.847744 0.200186 I\n0.000000 0.347744 0.299814 I\n0.500000 0.571115 0.181204 I\n0.500000 0.428886 0.818796 I\n0.000000 0.152256 0.799814 I\n0.500000 0.071114 0.318796 I\n0.500000 0.798782 0.431550 I\n0.500000 0.201218 0.568449 I\n0.000000 0.652257 0.700186 I\n0.500000 0.701218 0.931550 I\n0.500000 0.000000 0.000000 I\n0.500000 0.500000 0.500000 I\n0.500000 0.928886 0.681203 I\n0.500000 0.298782 0.068450 I\n",
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{
"id": "jvasp-98119",
"created_at": "2022-09-04T14:36:21.033199Z",
"updated_at": "2022-09-04T14:36:21.033224Z",
"structure_string": "Mn4 Fe4 Bi4 O20\n1.0\n5.705788 0.000000 0.000000\n0.000000 7.490059 -0.000000\n0.000000 -0.000000 8.593952\nMn Fe Bi O\n4 4 4 20\ndirect\n0.500000 0.902478 0.148289 Mn\n0.500000 0.597523 0.648289 Mn\n0.500000 0.402478 0.351711 Mn\n0.500000 0.097523 0.851711 Mn\n0.735426 0.500000 0.000000 Fe\n0.264574 0.500000 0.000000 Fe\n0.735426 0.000000 0.500000 Fe\n0.264574 0.000000 0.500000 Fe\n0.000000 0.652294 0.330419 Bi\n0.000000 0.152294 0.169581 Bi\n0.000000 0.847706 0.830419 Bi\n0.000000 0.347706 0.669581 Bi\n0.000000 0.653362 0.052533 O\n0.718709 0.500000 0.500000 O\n0.500000 0.155779 0.431271 O\n0.500000 0.844221 0.568729 O\n0.281291 0.000000 0.000000 O\n0.256218 0.605559 0.796174 O\n0.743783 0.894441 0.296174 O\n0.743783 0.394441 0.203826 O\n0.256218 0.105559 0.703825 O\n0.718709 0.000000 0.000000 O\n0.281291 0.500000 0.500000 O\n0.500000 0.344221 0.931271 O\n0.743783 0.105559 0.703825 O\n0.743783 0.605559 0.796174 O\n0.256218 0.394441 0.203826 O\n0.256218 0.894441 0.296174 O\n0.000000 0.153362 0.447467 O\n0.500000 0.655779 0.068729 O\n0.000000 0.846638 0.552533 O\n0.000000 0.346638 0.947467 O\n",
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"formula_full": "Mn4 Fe4 Bi4 O20",
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"spacegroup": 55
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{
"id": "jvasp-62640",
"created_at": "2022-09-04T14:36:21.336075Z",
"updated_at": "2022-09-04T14:36:21.336101Z",
"structure_string": "Y4 Mn4 B16\n1.0\n3.427092 0.000000 0.000000\n0.000000 5.903585 -0.000000\n0.000000 0.000000 11.412728\nY Mn B\n4 4 16\ndirect\n0.000000 0.125693 0.849521 Y\n0.000000 0.874306 0.150479 Y\n0.000000 0.374306 0.349521 Y\n0.000000 0.625693 0.650479 Y\n0.000000 0.127041 0.583473 Mn\n0.000000 0.872958 0.416527 Mn\n0.000000 0.372958 0.083473 Mn\n0.000000 0.627041 0.916527 Mn\n0.500000 0.525042 0.190764 B\n0.500000 0.474957 0.809236 B\n0.500000 0.887933 0.546279 B\n0.500000 0.112066 0.453721 B\n0.500000 0.612065 0.046279 B\n0.500000 0.387934 0.953722 B\n0.500000 0.861471 0.967898 B\n0.500000 0.780722 0.816494 B\n0.500000 0.638528 0.467898 B\n0.500000 0.361471 0.532102 B\n0.500000 0.025042 0.309236 B\n0.500000 0.219277 0.183506 B\n0.500000 0.719277 0.316494 B\n0.500000 0.280722 0.683506 B\n0.500000 0.138528 0.032102 B\n0.500000 0.974957 0.690764 B\n",
"nsites": 24,
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{
"id": "jvasp-48955",
"created_at": "2022-09-04T14:36:22.285111Z",
"updated_at": "2022-09-04T14:36:22.285131Z",
"structure_string": "Mn2 F8\n1.0\n0.000000 2.934986 -0.009952\n8.959558 0.000000 0.000000\n0.000000 -0.017343 -4.574636\nMn F\n2 8\ndirect\n0.000000 0.000000 0.000000 Mn\n0.000001 0.500000 0.500000 Mn\n-0.000110 0.130542 0.711943 F\n-0.000111 0.369458 0.211943 F\n0.499900 0.899481 0.824728 F\n0.500103 0.399481 0.675273 F\n0.499899 0.600519 0.324728 F\n0.500103 0.100519 0.175272 F\n0.000112 0.630542 0.788058 F\n0.000111 0.869458 0.288057 F\n",
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{
"id": "jvasp-91387",
"created_at": "2022-09-04T14:36:31.449787Z",
"updated_at": "2022-09-04T14:36:31.449809Z",
"structure_string": "Fe12 B4 O20\n1.0\n3.017720 0.000000 0.000000\n0.000000 9.398753 -0.000000\n0.000000 0.000000 12.527160\nFe B O\n12 4 20\ndirect\n0.000000 0.000000 0.000000 Fe\n0.499998 0.500000 0.000000 Fe\n0.499998 0.000000 0.500000 Fe\n0.000000 0.000559 0.279003 Fe\n0.000000 -0.000560 0.720997 Fe\n0.000000 0.500559 0.220996 Fe\n0.000000 0.499440 0.779004 Fe\n0.499998 0.741618 0.388995 Fe\n0.499998 0.258382 0.611005 Fe\n0.499998 0.241617 0.111005 Fe\n0.499998 0.758383 0.888995 Fe\n0.000000 0.500000 0.500000 Fe\n0.499998 0.274745 0.358742 B\n0.499998 0.225255 0.858741 B\n0.499998 0.774745 0.141259 B\n0.499998 0.725255 0.641259 B\n0.499998 0.847808 0.237244 O\n0.499998 0.627512 0.141760 O\n0.000000 0.603573 0.356465 O\n0.000000 0.896426 0.856464 O\n0.000000 0.103573 0.143535 O\n0.499998 0.872487 0.641759 O\n0.499998 0.127513 0.358241 O\n0.499998 0.652191 0.737244 O\n0.499998 0.372488 0.858241 O\n0.000000 0.888650 0.424926 O\n0.000000 0.611349 0.924925 O\n0.000000 0.388651 0.075075 O\n0.499998 0.650585 0.545923 O\n0.000000 0.111349 0.575074 O\n0.000000 0.396427 0.643535 O\n0.499998 0.849413 0.045922 O\n0.499998 0.347809 0.262756 O\n0.499998 0.152191 0.762756 O\n0.499998 0.349415 0.454078 O\n0.499998 0.150586 0.954078 O\n",
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"volume": 355.3053950706698,
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"formula_full": "Fe12 B4 O20",
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"spacegroup": 55
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{
"id": "jvasp-48575",
"created_at": "2022-09-04T14:36:44.026796Z",
"updated_at": "2022-09-04T14:36:44.026806Z",
"structure_string": "Li4 Mn2 F8\n1.0\n0.000000 3.224800 -0.017836\n9.647953 0.000000 0.000000\n0.000000 -0.028027 -5.024792\nLi Mn F\n4 2 8\ndirect\n0.499998 0.818284 0.482830 Li\n0.500001 0.318284 0.017170 Li\n0.499998 0.681716 0.982830 Li\n0.500001 0.181716 0.517170 Li\n-0.000000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.000009 0.373478 0.170537 F\n0.000009 0.126522 0.670537 F\n0.500002 0.628316 0.346396 F\n0.500002 0.871683 0.846396 F\n0.499998 0.128316 0.153604 F\n0.499997 0.371683 0.653604 F\n-0.000010 0.873478 0.329463 F\n-0.000010 0.626522 0.829463 F\n",
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"formula_full": "Li4 Mn2 F8",
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"spacegroup": 55
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{
"id": "jvasp-12939",
"created_at": "2022-09-04T14:36:44.765379Z",
"updated_at": "2022-09-04T14:36:44.765400Z",
"structure_string": "Na4 Cd2 Cl8\n1.0\n3.938222 0.000000 0.000000\n0.000000 7.018854 0.000000\n0.000000 0.000000 11.928281\nNa Cd Cl\n4 2 8\ndirect\n0.500000 0.089765 0.681984 Na\n0.500000 0.910234 0.318016 Na\n0.500000 0.410235 0.181984 Na\n0.500000 0.589765 0.818016 Na\n0.000000 0.500000 0.500000 Cd\n0.000000 0.000000 0.000000 Cd\n0.500000 0.750736 0.543535 Cl\n0.500000 0.249264 0.456465 Cl\n0.000000 0.124783 0.205774 Cl\n0.000000 0.875216 0.794226 Cl\n0.000000 0.624783 0.294226 Cl\n0.000000 0.375217 0.705774 Cl\n0.500000 0.250736 0.956464 Cl\n0.500000 0.749263 0.043535 Cl\n",
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"density_atomic": 0.04246036973703521,
"volume": 329.71922022122146,
"volume_molar": 14.182968253211673,
"formula_full": "Na4 Cd2 Cl8",
"formula_reduced": "Na2CdCl4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 0.0,
"spacegroup": 55
}
]
}