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{
"id": "mp-562612",
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"structure_string": "Mn2 Ni2 Bi4 O12\n1.0\n2.754427 4.807024 0.000000\n-2.754427 4.807024 0.000000\n0.000000 3.002412 9.192260\nMn Ni Bi O\n2 2 4 12\ndirect\n0.250419 0.253666 0.250856 Mn\n0.746334 0.749581 0.749144 Mn\n0.006095 0.993905 0.000000 Ni\n0.485672 0.514328 0.500000 Ni\n0.160920 0.109017 0.625717 Bi\n0.890983 0.839080 0.374283 Bi\n0.329303 0.404832 0.876618 Bi\n0.595168 0.670697 0.123382 Bi\n0.145021 0.039226 0.169219 O\n0.960774 0.854979 0.830781 O\n0.358189 0.468384 0.329688 O\n0.531616 0.641811 0.670312 O\n0.878019 0.441103 0.369509 O\n0.558897 0.121981 0.630491 O\n0.060699 0.626399 0.590685 O\n0.373601 0.939301 0.409315 O\n0.131898 0.569107 0.093599 O\n0.430893 0.868102 0.906401 O\n0.939258 0.376761 0.865932 O\n0.623239 0.060742 0.134068 O\n",
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{
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"structure_string": "Li1 Lu2 Rh1\n1.0\n0.000000 3.420349 3.420349\n3.420349 0.000000 3.420349\n3.420349 3.420349 0.000000\nLi Lu Rh\n1 2 1\ndirect\n0.500000 0.500000 0.500000 Li\n0.250000 0.250000 0.250000 Lu\n0.750000 0.750000 0.750000 Lu\n0.000000 0.000000 0.000000 Rh\n",
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"density": 9.540219864034588,
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},
{
"id": "mp-1096665",
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"structure_string": "Be1 Fe2 W1\n1.0\n-4.332828 4.674708 7.022801\n4.332828 -4.674708 7.022801\n4.332828 4.674708 -7.022801\nBe Fe W\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Be\n0.000000 0.259337 0.259337 Fe\n0.000000 0.740663 0.740663 Fe\n0.000000 0.500000 0.500000 W\n",
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"updated_at": "2021-11-28T01:37:19.111000Z",
"spacegroup": 71
},
{
"id": "mp-754278",
"created_at": "2022-09-04T14:46:09.922756Z",
"structure_string": "Fe6 O4 F8\n1.0\n3.299419 4.679887 0.000000\n-3.299419 4.679887 0.000000\n0.000000 3.186545 6.968998\nFe O F\n6 4 8\ndirect\n0.670309 0.642152 0.840786 Fe\n0.314002 0.353136 0.664515 Fe\n0.646864 0.685998 0.335485 Fe\n0.357848 0.329691 0.159214 Fe\n0.019592 0.980408 0.500000 Fe\n0.013418 0.986582 0.000000 Fe\n0.350437 0.990878 0.331570 O\n0.009122 0.649563 0.668430 O\n0.713377 0.286623 0.000000 O\n0.307312 0.692688 0.000000 O\n0.629890 0.040509 0.662655 F\n0.959491 0.370110 0.337345 F\n0.909102 0.907285 0.296192 F\n0.232242 0.223563 0.972821 F\n0.566316 0.568472 0.640220 F\n0.776437 0.767758 0.027179 F\n0.431528 0.433684 0.359780 F\n0.092715 0.090898 0.703808 F\n",
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"formula_full": "Fe6 O4 F8",
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{
"id": "mp-1521887",
"created_at": "2022-09-04T14:46:09.829301Z",
"structure_string": "K4 Eu4 Nb4 Bi4 O24\n1.0\n8.587579 0.000000 0.000000\n0.000000 8.637909 0.000000\n0.000000 0.000000 8.610228\nK Eu Nb Bi O\n4 4 4 4 24\ndirect\n0.500000 0.000000 0.500000 K\n0.500000 0.500000 -0.000000 K\n-0.000000 0.500000 -0.000000 K\n-0.000000 0.000000 0.500000 K\n-0.000000 0.500000 0.500000 Eu\n0.500000 0.000000 -0.000000 Eu\n-0.000000 0.000000 -0.000000 Eu\n0.500000 0.500000 0.500000 Eu\n0.250000 0.250000 0.250000 Nb\n0.750000 0.750000 0.250000 Nb\n0.750000 0.250000 0.750000 Nb\n0.250000 0.750000 0.750000 Nb\n0.750000 0.750000 0.750000 Bi\n0.250000 0.250000 0.750000 Bi\n0.250000 0.750000 0.250000 Bi\n0.750000 0.250000 0.250000 Bi\n0.015200 0.239387 0.259729 O\n0.984800 0.760613 0.259729 O\n0.984800 0.239387 0.740271 O\n0.015200 0.760613 0.740271 O\n0.260348 0.014695 0.232874 O\n0.260348 0.985305 0.767126 O\n0.739652 0.985305 0.232874 O\n0.739652 0.014695 0.767126 O\n0.238851 0.254560 0.015181 O\n0.761149 0.254560 0.984819 O\n0.238851 0.745440 0.984819 O\n0.761149 0.745440 0.015181 O\n0.484800 0.260613 0.240271 O\n0.515200 0.739387 0.240271 O\n0.515200 0.260613 0.759729 O\n0.484800 0.739387 0.759729 O\n0.239652 0.485305 0.267126 O\n0.239652 0.514695 0.732874 O\n0.760348 0.514695 0.267126 O\n0.760348 0.485305 0.732874 O\n0.261149 0.245440 0.484819 O\n0.738851 0.245440 0.515181 O\n0.261149 0.754560 0.515181 O\n0.738851 0.754560 0.484819 O\n",
"nsites": 40,
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"elements": [
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"chemical_system": "Bi-Eu-K-Nb-O",
"density": 6.12477529913075,
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"formula_full": "K4 Eu4 Nb4 Bi4 O24",
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"energy": -319.48149594,
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},
{
"id": "mp-1245104",
"created_at": "2022-09-04T14:46:09.909073Z",
"structure_string": "Al40 O60\n1.0\n10.359306 0.092574 0.005776\n0.115323 10.358120 -0.344351\n0.001390 -0.323491 10.475798\nAl O\n40 60\ndirect\n0.347112 0.522168 0.260950 Al\n0.359930 0.100754 0.404427 Al\n0.538167 0.759425 0.642122 Al\n0.766963 0.872205 0.828630 Al\n0.299280 0.946584 0.696498 Al\n0.801457 0.618759 0.763985 Al\n0.319364 0.380642 0.527382 Al\n0.159201 0.890577 0.012952 Al\n0.423631 0.694055 0.082956 Al\n0.869630 0.494997 0.458844 Al\n0.742205 0.745982 0.411821 Al\n0.836109 0.258766 0.247317 Al\n0.917012 0.881523 0.292426 Al\n0.351168 0.823175 0.421284 Al\n0.071083 0.799951 0.541355 Al\n0.267557 0.106776 0.932526 Al\n0.957175 0.397491 0.958830 Al\n0.666455 0.247682 0.452638 Al\n0.631912 0.010989 0.387750 Al\n0.549872 0.153662 0.163866 Al\n0.062912 0.104566 0.200832 Al\n0.858518 0.088117 0.987954 Al\n0.675748 0.826892 0.158139 Al\n0.373583 0.986237 0.157604 Al\n0.063865 0.525104 0.644427 Al\n0.078722 0.269191 0.456100 Al\n0.733729 0.997757 0.625772 Al\n0.677405 0.340894 0.947580 Al\n0.541103 0.545381 0.488804 Al\n0.783494 0.534443 0.163542 Al\n0.262422 0.451055 0.976860 Al\n0.601137 0.440085 0.711439 Al\n0.282001 0.645246 0.723484 Al\n0.039729 0.438897 0.214279 Al\n0.117739 0.268052 0.724734 Al\n0.936785 0.723567 0.020838 Al\n0.399293 0.254183 0.792243 Al\n0.186478 0.717170 0.242049 Al\n0.566317 0.046369 0.909640 Al\n0.043876 0.993000 0.784627 Al\n0.921963 0.789734 0.441836 O\n0.425752 0.037371 0.005650 O\n0.623742 0.991299 0.755905 O\n0.510544 0.575125 0.663394 O\n0.314076 0.284982 0.938101 O\n0.037151 0.200876 0.593699 O\n0.291435 0.301719 0.677264 O\n0.732211 0.475469 0.813815 O\n0.896864 0.118576 0.150862 O\n0.311186 0.830263 0.079580 O\n0.381371 0.085577 0.784497 O\n0.047648 0.980664 0.301137 O\n0.870569 0.966119 0.726047 O\n0.592437 0.374582 0.550437 O\n0.563239 0.973344 0.210444 O\n0.698909 0.678814 0.248093 O\n0.653603 0.867279 0.528419 O\n0.890406 0.370056 0.140332 O\n0.880991 0.740886 0.864037 O\n0.394325 0.159629 0.231031 O\n0.895221 0.561360 0.024099 O\n0.212078 0.933367 0.860137 O\n0.280504 0.576819 0.872468 O\n0.844440 0.254179 0.921469 O\n0.357733 0.964523 0.537343 O\n0.108830 0.694367 0.671274 O\n0.473382 0.712868 0.480406 O\n0.175284 0.540739 0.259710 O\n0.045572 0.419392 0.789600 O\n0.378690 0.789537 0.714205 O\n0.673684 0.202577 0.273860 O\n0.377988 0.519389 0.092251 O\n0.415296 0.455624 0.397851 O\n0.114590 0.151411 0.838577 O\n0.570398 0.755306 0.042152 O\n0.182934 0.768351 0.411258 O\n0.660367 0.446656 0.083200 O\n0.249401 0.520507 0.601864 O\n0.189766 0.056830 0.089968 O\n0.367015 0.695886 0.260252 O\n0.090715 0.754705 0.097968 O\n0.050420 0.262758 0.285626 O\n0.854892 0.824712 0.133609 O\n0.552228 0.319741 0.810770 O\n0.912756 0.544427 0.298517 O\n0.327102 0.949857 0.312615 O\n0.814997 0.333192 0.409639 O\n0.521192 0.134483 0.450722 O\n0.108795 0.412045 0.047650 O\n0.123406 0.938365 0.638032 O\n0.042340 0.436404 0.489686 O\n0.680924 0.743803 0.741172 O\n0.707859 0.587570 0.468456 O\n0.751510 0.905153 0.322042 O\n0.609074 0.192954 0.009215 O\n0.988012 0.966482 0.949048 O\n0.891493 0.566218 0.626681 O\n0.746460 0.103796 0.505119 O\n0.254081 0.242460 0.440689 O\n0.724719 0.975168 0.968431 O\n",
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"formula_full": "Al40 O60",
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{
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"structure_string": "Y2 Mg1 Cd1\n1.0\n0.000000 3.775297 3.775297\n3.775297 0.000000 3.775297\n3.775297 3.775297 0.000000\nY Mg Cd\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Y\n0.750000 0.750000 0.750000 Y\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Cd\n",
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{
"id": "mp-753476",
"created_at": "2022-09-04T14:46:09.959181Z",
"structure_string": "Li2 Mn4 P4 O16\n1.0\n-3.425347 5.077530 0.127028\n1.713731 -0.125099 7.291017\n5.771888 5.159409 0.075071\nLi Mn P O\n2 4 4 16\ndirect\n0.183308 0.981922 0.502088 Li\n0.683284 0.981909 0.002129 Li\n0.854986 0.630813 0.884079 Mn\n0.625015 0.400941 0.601959 Mn\n0.354974 0.630616 0.384167 Mn\n0.125078 0.401116 0.101976 Mn\n0.912305 0.730508 0.266673 P\n0.412345 0.730502 0.766677 P\n0.092798 0.265484 0.735485 P\n0.592830 0.265508 0.235445 P\n0.082526 0.581084 0.261231 O\n0.582500 0.581077 0.761255 O\n0.300015 0.384742 0.603014 O\n0.800024 0.384767 0.103005 O\n0.351050 0.789011 0.581496 O\n0.851042 0.789019 0.081479 O\n0.029354 0.880140 0.342412 O\n0.529380 0.880152 0.842411 O\n0.038875 0.079943 0.688860 O\n0.538885 0.079950 0.188878 O\n0.646400 0.243413 0.429803 O\n0.146403 0.243423 0.929802 O\n0.694619 0.626235 0.390260 O\n0.194610 0.626282 0.890226 O\n0.898174 0.384687 0.716800 O\n0.398162 0.384699 0.216816 O\n",
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{
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{
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],
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"volume_molar": 8.813487517390012,
"formula_full": "Lu2 Ni4",
"formula_reduced": "LuNi2",
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"spacegroup": 227
},
{
"id": "mp-1216763",
"created_at": "2022-09-04T14:46:09.846226Z",
"structure_string": "Ti2 V2 O6\n1.0\n5.148379 -0.000156 -0.000032\n2.574114 1.486171 4.719094\n-2.574055 -4.458712 0.000029\nTi V O\n2 2 6\ndirect\n0.852985 0.441044 0.147022 Ti\n0.352967 0.941077 0.647028 Ti\n0.649956 0.050157 0.350055 V\n0.149934 0.550188 0.850053 V\n0.073112 0.752927 0.279341 O\n0.720660 0.752916 0.546685 O\n0.453320 0.752922 0.926907 O\n0.220666 0.252928 0.426901 O\n0.573080 0.252924 0.046675 O\n0.953319 0.252916 0.779332 O\n",
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"elements": [
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],
"chemical_system": "O-Ti-V",
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"density_atomic": 0.09231068471816338,
"volume": 108.32982152100064,
"volume_molar": 6.523774337051431,
"formula_full": "Ti2 V2 O6",
"formula_reduced": "TiVO3",
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"updated_at": "2021-11-28T01:37:16.247000Z",
"spacegroup": 161
},
{
"id": "mp-1421511",
"created_at": "2022-09-04T14:46:09.847286Z",
"structure_string": "Al1 Sb1 O3\n1.0\n4.051755 0.000000 0.000000\n0.000000 4.051755 0.000000\n0.000000 0.000000 4.051755\nAl Sb O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.500000 Sb\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
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"density": 4.911471828166962,
"density_atomic": 0.0751692944920314,
"volume": 66.5165215902092,
"volume_molar": 8.011437117636376,
"formula_full": "Al1 Sb1 O3",
"formula_reduced": "AlSbO3",
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"energy": -29.07162187,
"energy_per_atom": -5.814324374,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:26Z",
"spacegroup": 221
}
]
}