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{
"id": "mp-1101585",
"created_at": "2022-09-04T14:48:29.480691Z",
"structure_string": "Li3 Bi3 P6 O24\n1.0\n8.672309 0.006914 0.003528\n4.339712 7.514930 0.002273\n0.001809 0.005075 7.527837\nLi Bi P O\n3 3 6 24\ndirect\n0.997306 0.002058 0.494776 Li\n0.666572 0.665675 0.484255 Li\n0.332593 0.332983 0.514606 Li\n0.667109 0.666857 0.063225 Bi\n0.999635 0.000028 0.999805 Bi\n0.333779 0.333531 0.936945 Bi\n0.320046 0.038072 0.247844 P\n0.038350 0.641719 0.248514 P\n0.641744 0.320361 0.248255 P\n0.962319 0.358081 0.752773 P\n0.358387 0.679889 0.752396 P\n0.679871 0.961888 0.751695 P\n0.886210 0.592153 0.248452 O\n0.592543 0.521938 0.248269 O\n0.954905 0.847463 0.236836 O\n0.849161 0.439606 0.590794 O\n0.421442 0.727818 0.930174 O\n0.272466 0.149130 0.070010 O\n0.847568 0.197250 0.237952 O\n0.114158 0.407980 0.752203 O\n0.197779 0.954754 0.234799 O\n0.710786 0.848163 0.589866 O\n0.802577 0.044871 0.762048 O\n0.439457 0.711515 0.590191 O\n0.152579 0.801601 0.765615 O\n0.728259 0.851791 0.930321 O\n0.045673 0.152438 0.765080 O\n0.478033 0.114014 0.751624 O\n0.558641 0.289679 0.409483 O\n0.288293 0.150463 0.410093 O\n0.521945 0.885932 0.248269 O\n0.851647 0.420667 0.930959 O\n0.408530 0.478078 0.751862 O\n0.151109 0.559922 0.410207 O\n0.149184 0.579200 0.070428 O\n0.580234 0.272182 0.069520 O\n",
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],
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"formula_full": "Li3 Bi3 P6 O24",
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"spacegroup": 143
},
{
"id": "mp-1212287",
"created_at": "2022-09-04T14:48:15.620138Z",
"structure_string": "Ho6 B14 Mo2\n1.0\n1.731421 -7.963437 0.000000\n1.731421 7.963437 0.000000\n0.000000 0.000000 9.454235\nHo B Mo\n6 14 2\ndirect\n0.256960 0.743040 0.250000 Ho\n0.743040 0.256960 0.750000 Ho\n0.606587 0.393413 0.059951 Ho\n0.393413 0.606587 0.940049 Ho\n0.393413 0.606587 0.559951 Ho\n0.606587 0.393413 0.440049 Ho\n0.980535 0.019465 0.091802 B\n0.019465 0.980535 0.908198 B\n0.019465 0.980535 0.591802 B\n0.980535 0.019465 0.408198 B\n0.772381 0.227619 0.033146 B\n0.227619 0.772381 0.966854 B\n0.227619 0.772381 0.533146 B\n0.772381 0.227619 0.466854 B\n0.865337 0.134663 0.146965 B\n0.134663 0.865337 0.853035 B\n0.134663 0.865337 0.646965 B\n0.865337 0.134663 0.353035 B\n0.044524 0.955476 0.250000 B\n0.955476 0.044524 0.750000 B\n0.446804 0.553196 0.250000 Mo\n0.553196 0.446804 0.750000 Mo\n",
"nsites": 22,
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"elements": [
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],
"chemical_system": "B-Ho-Mo",
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"density_atomic": 0.08438457407653073,
"volume": 260.7111577057625,
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"formula_full": "Ho6 B14 Mo2",
"formula_reduced": "Ho3B7Mo",
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"energy": -156.06543402,
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"updated_at": "2021-11-28T01:39:57.035000Z",
"spacegroup": 63
},
{
"id": "mp-850198",
"created_at": "2022-09-04T14:48:31.414606Z",
"structure_string": "Li8 Co4 O2 F14\n1.0\n4.187705 -0.023808 4.254114\n4.201551 -0.037482 -4.268153\n-0.061298 8.387058 0.013873\nLi Co O F\n8 4 2 14\ndirect\n0.994589 0.998695 0.003441 Li\n0.494566 0.498649 0.503350 Li\n0.515144 0.995012 0.244878 Li\n0.015211 0.494986 0.744908 Li\n0.747894 0.997477 0.627248 Li\n0.247993 0.497396 0.127272 Li\n0.999800 0.256031 0.372093 Li\n0.499710 0.756104 0.872163 Li\n0.506059 0.255987 0.893700 Co\n0.731616 0.481554 0.118996 Co\n0.006098 0.755998 0.393456 Co\n0.231627 0.981515 0.618951 Co\n0.004654 0.763481 0.615947 O\n0.504448 0.263333 0.115868 O\n0.245083 0.008146 0.373305 F\n0.744840 0.507817 0.873516 F\n0.261545 0.001367 0.868762 F\n0.761351 0.501188 0.368623 F\n0.482653 0.227771 0.644765 F\n0.982771 0.727869 0.144760 F\n0.492011 0.772753 0.627397 F\n0.991998 0.272720 0.127197 F\n0.732479 0.013044 0.867595 F\n0.232360 0.513095 0.367569 F\n0.776669 0.997752 0.379328 F\n0.276648 0.497864 0.879314 F\n0.010100 0.231201 0.612881 F\n0.510085 0.731195 0.112716 F\n",
"nsites": 28,
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"elements": [
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"Co",
"O",
"F"
],
"chemical_system": "Co-F-Li-O",
"density": 3.26367229611624,
"density_atomic": 0.09339536063853617,
"volume": 299.80075893027634,
"volume_molar": 6.448008465117683,
"formula_full": "Li8 Co4 O2 F14",
"formula_reduced": "Li4Co2OF7",
"formula_anonymous": "AB2C4D7",
"energy": -154.15818684,
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"updated_at": "2021-11-28T01:39:57.022000Z",
"spacegroup": 8
},
{
"id": "mp-567365",
"created_at": "2022-09-04T14:48:31.165602Z",
"structure_string": "Kr2\n1.0\n2.210190 -3.828161 0.000000\n2.210190 3.828161 0.000000\n0.000000 0.000000 7.360347\nKr\n2\ndirect\n0.333333 0.666667 0.250000 Kr\n0.666667 0.333333 0.750000 Kr\n",
"nsites": 2,
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"elements": [
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],
"chemical_system": "Kr",
"density": 2.234419214800725,
"density_atomic": 0.016057646999962698,
"volume": 124.55124963231825,
"volume_molar": 37.50325785598594,
"formula_full": "Kr2",
"formula_reduced": "Kr",
"formula_anonymous": "A",
"energy": -0.10963756,
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"energy_uncorrected": -0.10963756,
"band_gap": 7.1771,
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"updated_at": "2021-11-28T01:39:56.958000Z",
"spacegroup": 194
},
{
"id": "mp-1086",
"created_at": "2022-09-04T14:48:16.215884Z",
"structure_string": "Ta1 C1\n1.0\n0.000000 2.241038 2.241038\n2.241038 0.000000 2.241038\n2.241038 2.241038 0.000000\nTa C\n1 1\ndirect\n0.000000 0.000000 0.000000 Ta\n0.500000 0.500000 0.500000 C\n",
"nsites": 2,
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"elements": [
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],
"chemical_system": "C-Ta",
"density": 14.234280973849424,
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"volume": 22.51011209588414,
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"formula_full": "Ta1 C1",
"formula_reduced": "TaC",
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"energy": -22.23710222,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:39:56.947000Z",
"spacegroup": 225
},
{
"id": "mp-755485",
"created_at": "2022-09-04T14:48:30.840721Z",
"structure_string": "Li4 Mn4 P4 O16\n1.0\n-0.000517 -0.000012 5.212092\n10.923321 -0.001776 -0.000992\n-0.001508 8.465809 -0.000026\nLi Mn P O\n4 4 4 16\ndirect\n0.055423 0.247381 0.301960 Li\n0.555272 0.252596 0.801706 Li\n0.055212 0.747562 0.198318 Li\n0.555219 0.752523 0.698190 Li\n0.036339 0.381422 0.649658 Mn\n0.036513 0.881434 0.850416 Mn\n0.536641 0.118709 0.149490 Mn\n0.536395 0.618402 0.350230 Mn\n0.030812 0.181572 0.944831 P\n0.530807 0.318443 0.444837 P\n0.030682 0.681409 0.555119 P\n0.530816 0.818592 0.055204 P\n0.959371 0.062437 0.858367 O\n0.459465 0.437409 0.358081 O\n0.959235 0.562384 0.641703 O\n0.459602 0.937703 0.141762 O\n0.912154 0.180539 0.114897 O\n0.412076 0.319724 0.614892 O\n0.911924 0.680226 0.385071 O\n0.412085 0.819680 0.885132 O\n0.326175 0.198706 0.961497 O\n0.826134 0.301337 0.461661 O\n0.326051 0.698467 0.538358 O\n0.826155 0.801435 0.038447 O\n0.411614 0.209575 0.350647 O\n0.911535 0.290243 0.850459 O\n0.411524 0.709900 0.149580 O\n0.911565 0.790191 0.649488 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
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"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 2.161521302454532,
"density_atomic": 0.05809286730465852,
"volume": 481.98688236816736,
"volume_molar": 10.366403036052377,
"formula_full": "Li4 Mn4 P4 O16",
"formula_reduced": "LiMnPO4",
"formula_anonymous": "ABCD4",
"energy": -217.50161046,
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"updated_at": "2021-11-28T01:39:56.934000Z",
"spacegroup": 33
},
{
"id": "mp-1147532",
"created_at": "2022-09-04T14:48:30.977769Z",
"structure_string": "Cu1 Br2\n1.0\n-2.413633 2.413633 7.836689\n2.413633 -2.413633 7.836689\n2.413633 2.413633 -7.836689\nCu Br\n1 2\ndirect\n0.000000 0.000000 0.000000 Cu\n0.500000 0.000000 0.500000 Br\n0.000000 0.500000 0.500000 Br\n",
"nsites": 3,
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"elements": [
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],
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"density": 2.0309898760681637,
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"volume": 182.61442218480494,
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"formula_full": "Cu1 Br2",
"formula_reduced": "CuBr2",
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"energy": -8.75253129,
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"spacegroup": 139
},
{
"id": "mp-1182664",
"created_at": "2022-09-04T14:48:30.056808Z",
"structure_string": "Mg4 Be6 P6 H26 O38\n1.0\n10.314879 -0.154187 0.000000\n-5.288304 8.781794 0.000000\n0.000000 0.000000 8.445779\nMg Be P H O\n4 6 6 26 38\ndirect\n0.669259 0.328202 0.583336 Mg\n0.330741 0.671798 0.083336 Mg\n0.670163 0.335965 0.940380 Mg\n0.329837 0.664035 0.440380 Mg\n0.190908 0.095516 0.103233 Be\n0.895741 0.804612 0.106281 Be\n0.910161 0.098549 0.113145 Be\n0.809092 0.904484 0.603233 Be\n0.104259 0.195388 0.606281 Be\n0.089839 0.901451 0.613145 Be\n0.325824 0.158172 0.783503 P\n0.830522 0.682532 0.783987 P\n0.860691 0.181723 0.788449 P\n0.674176 0.841828 0.283503 P\n0.169478 0.317468 0.283987 P\n0.139309 0.818277 0.288449 P\n0.000073 0.000214 0.908015 H\n0.999927 0.999786 0.408015 H\n0.348923 0.055642 0.277937 H\n0.717053 0.636252 0.311142 H\n0.998635 0.998686 0.307757 H\n0.651077 0.944358 0.777937 H\n0.282947 0.363748 0.811142 H\n0.001365 0.001314 0.807757 H\n0.593383 0.138643 0.189230 H\n0.465383 0.387196 0.106077 H\n0.901306 0.550060 0.115311 H\n0.406617 0.861357 0.689230 H\n0.534617 0.612804 0.606077 H\n0.098694 0.449940 0.615311 H\n0.257328 0.407538 0.006517 H\n0.141282 0.585877 0.836812 H\n0.577605 0.899966 0.015830 H\n0.742672 0.592462 0.506517 H\n0.858718 0.414123 0.336812 H\n0.422395 0.100034 0.515830 H\n0.611006 0.541485 0.038233 H\n0.961221 0.457627 0.032727 H\n0.512620 0.036135 0.035156 H\n0.388994 0.458515 0.538233 H\n0.038779 0.542373 0.532727 H\n0.487380 0.963865 0.535156 H\n0.251877 0.260554 0.741598 O\n0.004072 0.776843 0.750873 O\n0.758094 0.997712 0.738722 O\n0.748123 0.739446 0.241598 O\n0.995928 0.223157 0.250873 O\n0.241906 0.002288 0.238722 O\n0.274961 0.095353 0.948782 O\n0.800233 0.714295 0.953981 O\n0.913902 0.187626 0.956407 O\n0.725039 0.904647 0.448782 O\n0.199767 0.285705 0.453981 O\n0.086098 0.812374 0.456407 O\n0.262129 0.032539 0.656317 O\n0.747971 0.732946 0.664330 O\n0.992308 0.249649 0.669077 O\n0.737871 0.967461 0.156317 O\n0.252029 0.267054 0.164330 O\n0.007692 0.750351 0.169077 O\n0.498600 0.257367 0.767261 O\n0.763194 0.509914 0.762685 O\n0.757913 0.245792 0.769889 O\n0.501400 0.742633 0.267261 O\n0.236806 0.490086 0.262685 O\n0.242087 0.754208 0.269889 O\n0.859458 0.439861 0.449631 O\n0.519245 0.131722 0.460329 O\n0.689451 0.515927 0.421708 O\n0.140542 0.560139 0.949631 O\n0.480755 0.868278 0.960329 O\n0.310549 0.484073 0.921708 O\n0.866010 0.443483 0.082055 O\n0.556866 0.142323 0.083513 O\n0.569860 0.433517 0.065982 O\n0.133990 0.556516 0.582055 O\n0.443134 0.857677 0.583513 O\n0.430140 0.566483 0.565982 O\n0.000018 0.995744 0.091807 O\n0.999982 0.004256 0.591807 O\n",
"nsites": 80,
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"H",
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],
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"density": 2.127409240819401,
"density_atomic": 0.10551881634809201,
"volume": 758.1586182325154,
"volume_molar": 5.707172396754137,
"formula_full": "Mg4 Be6 P6 H26 O38",
"formula_reduced": "Mg2Be3P3H13O19",
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"energy": -494.81615247,
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"spacegroup": 4
},
{
"id": "mp-1210195",
"created_at": "2022-09-04T14:48:30.405739Z",
"structure_string": "Na1 Cr1 S2 O8\n1.0\n4.051012 2.595124 -0.189636\n4.051012 -2.595124 -0.189636\n0.038166 0.000000 -7.471472\nNa Cr S O\n1 1 2 8\ndirect\n0.000000 0.000000 0.500000 Na\n0.000000 0.000000 0.000000 Cr\n0.364758 0.364758 0.788470 S\n0.635242 0.635242 0.211530 S\n0.295989 0.295989 0.613246 O\n0.704011 0.704011 0.386754 O\n0.708129 0.238191 0.804965 O\n0.291871 0.761809 0.195035 O\n0.761809 0.291871 0.195035 O\n0.238191 0.708129 0.804965 O\n0.242035 0.242035 0.942955 O\n0.757965 0.757965 0.057045 O\n",
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"formula_full": "Na1 Cr1 S2 O8",
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{
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]
}