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{
"id": "mp-1190798",
"created_at": "2022-09-04T14:48:19.387444Z",
"structure_string": "Cr4 C6 N12\n1.0\n9.524782 -2.764319 0.000000\n9.524782 2.764319 0.000000\n8.722510 0.000000 4.720248\nCr C N\n4 6 12\ndirect\n0.334961 0.334961 0.334961 Cr\n0.834961 0.834961 0.834961 Cr\n0.665039 0.665039 0.665039 Cr\n0.165039 0.165039 0.165039 Cr\n0.932603 0.567397 0.250000 C\n0.250000 0.932603 0.567397 C\n0.567397 0.250000 0.932603 C\n0.750000 0.067397 0.432603 C\n0.432603 0.750000 0.067397 C\n0.067397 0.432603 0.750000 C\n0.842090 0.079759 0.456796 N\n0.456796 0.842090 0.079759 N\n0.079759 0.456796 0.842090 N\n0.956796 0.579759 0.342090 N\n0.342090 0.956796 0.579759 N\n0.579759 0.342090 0.956796 N\n0.157910 0.920241 0.543204 N\n0.543204 0.157910 0.920241 N\n0.920241 0.543204 0.157910 N\n0.043204 0.420241 0.657910 N\n0.657910 0.043204 0.420241 N\n0.420241 0.657910 0.043204 N\n",
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{
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"structure_string": "Ba1 Mg14 Mo1\n1.0\n6.536652 0.000000 0.000000\n-3.268326 5.660906 -0.000000\n0.000000 0.000000 10.377231\nBa Mg Mo\n1 14 1\ndirect\n0.166667 0.333333 0.125000 Ba\n0.180800 0.840399 0.125000 Mg\n0.158570 0.829285 0.625000 Mg\n0.659601 0.319200 0.125000 Mg\n0.670715 0.341430 0.625000 Mg\n0.659601 0.840399 0.125000 Mg\n0.670715 0.829285 0.625000 Mg\n0.332861 0.167139 0.399701 Mg\n0.332861 0.167139 0.850299 Mg\n0.332861 0.665723 0.399701 Mg\n0.332861 0.665723 0.850299 Mg\n0.834277 0.167139 0.399701 Mg\n0.834277 0.167139 0.850299 Mg\n0.833333 0.666667 0.365923 Mg\n0.833333 0.666667 0.884077 Mg\n0.166667 0.333333 0.625000 Mo\n",
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"volume": 383.9925444887441,
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"formula_full": "Ba1 Mg14 Mo1",
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},
{
"id": "mp-861730",
"created_at": "2022-09-04T14:48:19.324773Z",
"structure_string": "Ba10 Y6 Br38\n1.0\n10.612823 0.000000 0.000000\n3.016171 13.904034 0.000000\n5.090201 0.010656 14.192288\nBa Y Br\n10 6 38\ndirect\n0.232871 0.572759 0.454342 Ba\n0.507221 0.825606 0.245688 Ba\n0.918583 0.340709 0.803300 Ba\n0.239527 0.275730 0.171562 Ba\n0.715926 0.188133 0.338094 Ba\n0.284074 0.811867 0.661906 Ba\n0.760473 0.724270 0.828438 Ba\n0.081417 0.659291 0.196700 Ba\n0.492779 0.174394 0.754312 Ba\n0.767129 0.427241 0.545658 Ba\n0.674703 0.470893 0.170888 Y\n0.243386 0.996899 0.014545 Y\n0.850342 0.824844 0.478648 Y\n0.149658 0.175156 0.521352 Y\n0.756614 0.003101 0.985455 Y\n0.325297 0.529107 0.829112 Y\n0.544498 0.329995 0.150154 Br\n0.766185 0.511380 0.975187 Br\n0.238709 0.147494 0.677140 Br\n0.593421 0.435763 0.368994 Br\n0.785304 0.619100 0.209609 Br\n0.427505 0.613508 0.216275 Br\n0.290573 0.810558 0.080878 Br\n0.756736 0.805243 0.036639 Br\n0.106827 0.376332 0.559447 Br\n0.500000 0.000000 0.000000 Br\n0.000000 0.000000 0.000000 Br\n0.420866 0.729298 0.446740 Br\n0.120356 0.799892 0.345104 Br\n0.140052 0.065147 0.199337 Br\n0.637264 0.047145 0.180396 Br\n0.835595 0.539695 0.703819 Br\n0.009454 0.757184 0.604838 Br\n0.619095 0.797872 0.625627 Br\n0.903618 0.322412 0.164064 Br\n0.220215 0.978930 0.494108 Br\n0.779785 0.021070 0.505892 Br\n0.096382 0.677588 0.835936 Br\n0.380905 0.202128 0.374373 Br\n0.990546 0.242816 0.395162 Br\n0.164405 0.460305 0.296181 Br\n0.362736 0.952855 0.819604 Br\n0.859948 0.934853 0.800663 Br\n0.879644 0.200108 0.654896 Br\n0.579134 0.270702 0.553260 Br\n0.893173 0.623668 0.440553 Br\n0.243264 0.194757 0.963361 Br\n0.709427 0.189442 0.919122 Br\n0.572495 0.386492 0.783725 Br\n0.214696 0.380900 0.790391 Br\n0.406579 0.564237 0.631006 Br\n0.761291 0.852506 0.322860 Br\n0.233815 0.488620 0.024813 Br\n0.455502 0.670005 0.849846 Br\n",
"nsites": 54,
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"elements": [
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],
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"density": 3.9194088316318445,
"density_atomic": 0.025785146426175565,
"volume": 2094.228945125647,
"volume_molar": 23.35507683557956,
"formula_full": "Ba10 Y6 Br38",
"formula_reduced": "Ba5Y3Br19",
"formula_anonymous": "A3B5C19",
"energy": -249.11087076,
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"updated_at": "2021-11-28T01:40:01.774000Z",
"spacegroup": 2
},
{
"id": "mp-36086",
"created_at": "2022-09-04T14:48:19.328572Z",
"structure_string": "Li3 Nb1 O4\n1.0\n-2.083298 2.083298 4.301733\n2.083298 -2.083298 4.301733\n2.083298 2.083298 -4.301733\nLi Nb O\n3 1 4\ndirect\n0.250000 0.750000 0.500000 Li\n0.750000 0.250000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 Nb\n0.774503 0.774503 0.000000 O\n0.225497 0.225497 0.000000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n",
"nsites": 8,
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"elements": [
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"density": 3.951811515780362,
"density_atomic": 0.10712325258997822,
"volume": 74.68033136204856,
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"formula_full": "Li3 Nb1 O4",
"formula_reduced": "Li3NbO4",
"formula_anonymous": "AB3C4",
"energy": -56.81892313,
"energy_per_atom": -7.10236539125,
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"updated_at": "2021-11-28T01:39:28.048000Z",
"spacegroup": 139
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{
"id": "mp-1222801",
"created_at": "2022-09-04T14:48:19.339782Z",
"structure_string": "La1 Nd1 Cu1 O4\n1.0\n-1.895259 1.895259 6.522991\n1.895259 -1.895259 6.522991\n1.895259 1.895259 -6.522991\nLa Nd Cu O\n1 1 1 4\ndirect\n0.359623 0.359623 0.000000 La\n0.636293 0.636293 0.000000 Nd\n0.000276 0.000276 0.000000 Cu\n0.813639 0.813639 0.000000 O\n0.183783 0.183783 0.000000 O\n0.003193 0.503193 0.500000 O\n0.503193 0.003193 0.500000 O\n",
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"density": 7.276465109588561,
"density_atomic": 0.074688568218004,
"volume": 93.72250890615707,
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"formula_full": "La1 Nd1 Cu1 O4",
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"formula_anonymous": "ABCD4",
"energy": -54.04685838,
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"spacegroup": 107
},
{
"id": "mp-1385392",
"created_at": "2022-09-04T14:48:19.355314Z",
"structure_string": "V2 O3 F3\n1.0\n-5.185264 0.000000 0.000000\n2.579059 4.572316 0.000000\n-0.021480 -2.982946 -4.439797\nV O F\n2 3 3\ndirect\n0.983665 0.031380 0.977613 V\n0.490317 0.544831 0.456404 V\n0.186827 0.671288 0.260766 O\n0.749500 0.809650 0.265841 O\n0.825685 0.309605 0.759225 O\n0.339346 0.246020 0.262240 F\n0.260629 0.164188 0.751094 F\n0.664028 0.723038 0.766818 F\n",
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"elements": [
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"density": 3.263546793335157,
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"volume": 105.26166218921563,
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"formula_full": "V2 O3 F3",
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"energy": -21.61536188,
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{
"id": "mp-1212141",
"created_at": "2022-09-04T14:48:19.361690Z",
"structure_string": "La14 Br6 O36\n1.0\n7.978597 -13.819335 0.000000\n7.978597 13.819335 0.000000\n0.000000 0.000000 4.462011\nLa Br O\n14 6 36\ndirect\n0.535318 0.876187 0.750000 La\n0.464682 0.123813 0.250000 La\n0.340869 0.464682 0.750000 La\n0.659131 0.535318 0.250000 La\n0.123813 0.659131 0.750000 La\n0.876187 0.340869 0.250000 La\n0.917607 0.152733 0.750000 La\n0.082393 0.847267 0.250000 La\n0.235127 0.082393 0.750000 La\n0.764873 0.917607 0.250000 La\n0.847267 0.764873 0.750000 La\n0.152733 0.235127 0.250000 La\n0.666667 0.333333 0.750000 La\n0.333333 0.666667 0.250000 La\n0.561259 0.621406 0.750000 Br\n0.438741 0.378594 0.250000 Br\n0.060147 0.438741 0.750000 Br\n0.939853 0.561259 0.250000 Br\n0.378594 0.939853 0.750000 Br\n0.621406 0.060147 0.250000 Br\n0.833132 0.358703 0.750000 O\n0.166868 0.641297 0.250000 O\n0.525570 0.166868 0.750000 O\n0.474430 0.833132 0.250000 O\n0.641297 0.474430 0.750000 O\n0.358703 0.525570 0.250000 O\n0.709998 0.952365 0.750000 O\n0.290002 0.047635 0.250000 O\n0.242367 0.290002 0.750000 O\n0.757633 0.709998 0.250000 O\n0.047635 0.757633 0.750000 O\n0.952365 0.242367 0.250000 O\n0.855691 0.976353 0.750000 O\n0.144309 0.023647 0.250000 O\n0.120662 0.144309 0.750000 O\n0.879338 0.855691 0.250000 O\n0.023647 0.879338 0.750000 O\n0.976353 0.120662 0.250000 O\n0.823803 0.261427 0.750000 O\n0.176197 0.738573 0.250000 O\n0.437624 0.176197 0.750000 O\n0.562376 0.823803 0.250000 O\n0.738573 0.562376 0.750000 O\n0.261427 0.437624 0.250000 O\n0.727701 0.824601 0.750000 O\n0.272299 0.175399 0.250000 O\n0.096901 0.272299 0.750000 O\n0.903099 0.727701 0.250000 O\n0.175399 0.903099 0.750000 O\n0.824601 0.096901 0.250000 O\n0.426508 0.695883 0.750000 O\n0.573492 0.304117 0.250000 O\n0.269375 0.573492 0.750000 O\n0.730625 0.426508 0.250000 O\n0.304117 0.730625 0.750000 O\n0.695883 0.269375 0.250000 O\n",
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"formula_full": "La14 Br6 O36",
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"spacegroup": 176
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{
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"structure_string": "Co6 O2 F10\n1.0\n4.713902 0.000000 0.000000\n0.000000 4.717604 0.000000\n0.000000 0.000000 9.525872\nCo O F\n6 2 10\ndirect\n0.782850 0.028863 0.000000 Co\n0.753485 0.989106 0.338683 Co\n0.753485 0.989106 0.661317 Co\n0.246515 0.489106 0.161317 Co\n0.246515 0.489106 0.838683 Co\n0.217150 0.528863 0.500000 Co\n0.948040 0.796148 0.500000 O\n0.051960 0.296148 0.000000 O\n0.947013 0.802595 0.164848 F\n0.947013 0.802595 0.835152 F\n0.052987 0.302595 0.335152 F\n0.052987 0.302595 0.664848 F\n0.440621 0.690211 0.667196 F\n0.466760 0.711164 0.000000 F\n0.440621 0.690211 0.332804 F\n0.559379 0.190211 0.167196 F\n0.559379 0.190211 0.832804 F\n0.533240 0.211164 0.500000 F\n",
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"elements": [
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"formula_full": "Co6 O2 F10",
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{
"id": "mp-1248448",
"created_at": "2022-09-04T14:48:19.387812Z",
"structure_string": "Al2 Fe4 O8\n1.0\n-2.661471 2.661471 5.226377\n2.661471 -2.661471 5.226377\n2.661471 2.661471 -5.226377\nAl Fe O\n2 4 8\ndirect\n0.000000 0.000000 0.000000 Al\n0.750000 0.250000 0.500000 Al\n0.375000 0.625000 0.250000 Fe\n0.375000 0.125000 0.750000 Fe\n0.375000 0.625000 0.750000 Fe\n0.875000 0.625000 0.250000 Fe\n0.781211 0.260045 0.108846 O\n0.151199 0.672365 0.891154 O\n0.968789 0.989955 0.391154 O\n0.598801 0.577635 0.608846 O\n0.010045 0.401199 0.978834 O\n0.422365 0.031211 0.021166 O\n0.327635 0.218789 0.478834 O\n0.739955 0.848801 0.521166 O\n",
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{
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"structure_string": "Ce2 Fe3 Rh1\n1.0\n4.654634 -2.491784 0.000000\n4.654634 2.491784 0.000000\n3.320697 0.000000 4.104580\nCe Fe Rh\n2 3 1\ndirect\n0.121424 0.121424 0.121424 Ce\n0.878576 0.878576 0.878576 Ce\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.500000 0.500000 0.500000 Rh\n",
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"updated_at": "2021-11-28T01:40:04.109000Z",
"spacegroup": 166
},
{
"id": "mp-980666",
"created_at": "2022-09-04T14:48:19.390621Z",
"structure_string": "Sr4 Dy8 S16\n1.0\n4.002278 0.000000 0.000000\n0.000000 12.001529 0.000000\n0.000000 0.000000 14.378517\nSr Dy S\n4 8 16\ndirect\n0.250000 0.756993 0.161345 Sr\n0.750000 0.743007 0.661345 Sr\n0.250000 0.256993 0.338655 Sr\n0.750000 0.243007 0.838655 Sr\n0.250000 0.429605 0.109642 Dy\n0.750000 0.070395 0.609642 Dy\n0.250000 0.929605 0.390358 Dy\n0.750000 0.570395 0.890358 Dy\n0.250000 0.420458 0.601377 Dy\n0.750000 0.079542 0.101377 Dy\n0.250000 0.920458 0.898623 Dy\n0.750000 0.579542 0.398623 Dy\n0.250000 0.020599 0.215830 S\n0.750000 0.479401 0.715830 S\n0.250000 0.520599 0.284170 S\n0.750000 0.979401 0.784170 S\n0.250000 0.131529 0.974510 S\n0.750000 0.368471 0.474510 S\n0.250000 0.631529 0.525490 S\n0.750000 0.868471 0.025490 S\n0.250000 0.208648 0.676102 S\n0.750000 0.291352 0.176102 S\n0.250000 0.708648 0.823898 S\n0.750000 0.791352 0.323898 S\n0.250000 0.416274 0.920782 S\n0.750000 0.083726 0.420782 S\n0.250000 0.916274 0.579218 S\n0.750000 0.583726 0.079218 S\n",
"nsites": 28,
"nelements": 3,
"elements": [
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"S"
],
"chemical_system": "Dy-S-Sr",
"density": 5.2017812628978195,
"density_atomic": 0.04054152729830785,
"volume": 690.6498562319501,
"volume_molar": 14.854252321794885,
"formula_full": "Sr4 Dy8 S16",
"formula_reduced": "Sr(DyS2)2",
"formula_anonymous": "AB2C4",
"energy": -177.3482488,
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"is_stable": null,
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"updated_at": "2021-11-28T01:38:54.134000Z",
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},
{
"id": "mp-1205910",
"created_at": "2022-09-04T14:48:19.396731Z",
"structure_string": "Mn1 Cd3 F6\n1.0\n-3.074166 -4.917792 0.107478\n-4.630849 5.915746 -0.431500\n0.101767 1.090543 -12.372978\nMn Cd F\n1 3 6\ndirect\n0.000000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Cd\n0.500000 0.500000 0.000000 Cd\n0.000000 0.500000 0.000000 Cd\n0.915595 0.225127 0.922027 F\n0.084405 0.774873 0.077973 F\n0.926370 0.973769 0.653105 F\n0.073630 0.026231 0.346895 F\n0.698580 0.805302 0.935761 F\n0.301420 0.194698 0.064239 F\n",
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"elements": [
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],
"chemical_system": "Cd-F-Mn",
"density": 1.6645120639928388,
"density_atomic": 0.019803810954652796,
"volume": 504.953315445104,
"volume_molar": 30.408999428390985,
"formula_full": "Mn1 Cd3 F6",
"formula_reduced": "MnCd3F6",
"formula_anonymous": "AB3C6",
"energy": -41.59584975999999,
"energy_per_atom": -4.159584976,
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"energy_uncorrected": -37.15584976,
"band_gap": 0.0465999999999997,
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"is_magnetic": true,
"total_magnetization": 5.0026344,
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"updated_at": "2021-11-28T01:38:52.937000Z",
"spacegroup": 2
}
]
}