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{
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{
"id": "mp-760027",
"created_at": "2022-09-04T14:45:42.582974Z",
"structure_string": "Mn2 Cr6 O16\n1.0\n5.836976 -0.030299 0.000096\n-2.944728 5.100418 -0.000197\n-0.000310 0.000531 8.885495\nMn Cr O\n2 6 16\ndirect\n0.326255 0.663149 0.483377 Mn\n0.673745 0.336894 0.983377 Mn\n0.163247 0.832485 0.202228 Cr\n0.163168 0.330779 0.202231 Cr\n0.656930 0.828416 0.218560 Cr\n0.343072 0.171486 0.718560 Cr\n0.836753 0.669237 0.702229 Cr\n0.836834 0.167613 0.702231 Cr\n0.161207 0.822842 0.604823 O\n0.049555 0.524780 0.336775 O\n0.345462 0.672761 0.098100 O\n0.989902 0.994948 0.310691 O\n0.010098 0.005046 0.810691 O\n0.161251 0.338376 0.604823 O\n0.471809 0.950160 0.343165 O\n0.471763 0.521628 0.343173 O\n0.345943 0.173021 0.109916 O\n0.654057 0.827079 0.609916 O\n0.528190 0.478349 0.843164 O\n0.528236 0.049865 0.843173 O\n0.654538 0.327299 0.598100 O\n0.838792 0.661635 0.104823 O\n0.950445 0.475225 0.836775 O\n0.838749 0.177125 0.104823 O\n",
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{
"id": "mp-680182",
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"structure_string": "Bi72 Ir16 I24\n1.0\n9.913158 0.000000 0.000000\n0.000000 14.093275 0.000000\n0.000000 0.000000 27.636336\nBi Ir I\n72 16 24\ndirect\n0.244168 0.963211 0.957270 Bi\n0.986511 0.471562 0.417015 Bi\n0.511850 0.250000 0.084094 Bi\n0.642750 0.965713 0.210971 Bi\n0.129541 0.250000 0.828784 Bi\n0.899277 0.635545 0.322511 Bi\n0.370459 0.250000 0.328784 Bi\n0.989409 0.635978 0.079131 Bi\n0.907082 0.031391 0.166469 Bi\n0.328667 0.750000 0.790390 Bi\n0.513489 0.028438 0.917015 Bi\n0.011850 0.750000 0.415906 Bi\n0.279086 0.250000 0.955130 Bi\n0.164346 0.750000 0.892858 Bi\n0.255832 0.963211 0.457270 Bi\n0.642750 0.534287 0.210971 Bi\n0.513489 0.471562 0.917015 Bi\n0.779086 0.750000 0.544870 Bi\n0.010591 0.135978 0.920869 Bi\n0.828667 0.250000 0.709610 Bi\n0.549253 0.750000 0.147065 Bi\n0.988150 0.250000 0.584094 Bi\n0.399277 0.364455 0.177489 Bi\n0.592918 0.031391 0.666469 Bi\n0.664346 0.250000 0.607142 Bi\n0.100723 0.135545 0.677489 Bi\n0.486511 0.528438 0.082985 Bi\n0.835654 0.250000 0.107142 Bi\n0.592918 0.468609 0.666469 Bi\n0.013489 0.971562 0.582985 Bi\n0.255832 0.536789 0.457270 Bi\n0.857250 0.965713 0.710971 Bi\n0.989409 0.864022 0.079131 Bi\n0.357250 0.034287 0.789029 Bi\n0.489409 0.364022 0.420869 Bi\n0.244168 0.536789 0.957270 Bi\n0.142750 0.465713 0.289029 Bi\n0.335654 0.750000 0.392858 Bi\n0.357250 0.465713 0.789029 Bi\n0.220914 0.250000 0.455130 Bi\n0.870459 0.750000 0.171216 Bi\n0.407082 0.968609 0.333531 Bi\n0.049253 0.250000 0.352935 Bi\n0.407082 0.531391 0.333531 Bi\n0.744168 0.036789 0.542730 Bi\n0.510591 0.864022 0.579131 Bi\n0.100723 0.364455 0.677489 Bi\n0.950747 0.750000 0.647065 Bi\n0.486511 0.971562 0.082985 Bi\n0.720914 0.750000 0.044870 Bi\n0.744168 0.463211 0.542730 Bi\n0.142750 0.034287 0.289029 Bi\n0.671333 0.250000 0.209610 Bi\n0.013489 0.528438 0.582985 Bi\n0.171333 0.750000 0.290390 Bi\n0.986511 0.028438 0.417015 Bi\n0.010591 0.364022 0.920869 Bi\n0.092918 0.968609 0.833531 Bi\n0.755832 0.463211 0.042730 Bi\n0.755832 0.036789 0.042730 Bi\n0.857250 0.534287 0.710971 Bi\n0.489409 0.135978 0.420869 Bi\n0.907082 0.468609 0.166469 Bi\n0.600723 0.635545 0.822511 Bi\n0.092918 0.531391 0.833531 Bi\n0.600723 0.864455 0.822511 Bi\n0.488150 0.750000 0.915906 Bi\n0.399277 0.135545 0.177489 Bi\n0.510591 0.635978 0.579131 Bi\n0.629541 0.750000 0.671216 Bi\n0.899277 0.864455 0.322511 Bi\n0.450747 0.250000 0.852935 Bi\n0.653819 0.399249 0.135102 Ir\n0.268292 0.100751 0.881364 Ir\n0.268292 0.399249 0.881364 Ir\n0.231708 0.399249 0.381364 Ir\n0.731708 0.600751 0.118636 Ir\n0.153819 0.600750 0.364898 Ir\n0.846181 0.399249 0.635102 Ir\n0.231708 0.100751 0.381364 Ir\n0.846181 0.100751 0.635102 Ir\n0.153819 0.899250 0.364898 Ir\n0.731708 0.899249 0.118636 Ir\n0.768292 0.600751 0.618636 Ir\n0.653819 0.100751 0.135102 Ir\n0.346181 0.899250 0.864898 Ir\n0.346181 0.600750 0.864898 Ir\n0.768292 0.899249 0.618636 Ir\n0.338577 0.397002 0.563128 I\n0.773344 0.397356 0.821892 I\n0.545142 0.750000 0.280242 I\n0.670193 0.250000 0.968680 I\n0.170193 0.750000 0.531320 I\n0.838577 0.602998 0.936872 I\n0.829807 0.250000 0.468680 I\n0.045142 0.250000 0.219758 I\n0.338577 0.102998 0.563128 I\n0.773344 0.102644 0.821892 I\n0.161423 0.102998 0.063128 I\n0.726656 0.397356 0.321892 I\n0.661423 0.897002 0.436872 I\n0.161423 0.397002 0.063128 I\n0.329807 0.750000 0.031320 I\n0.838577 0.897002 0.936872 I\n0.273344 0.897356 0.678108 I\n0.226656 0.602644 0.178108 I\n0.726656 0.102644 0.321892 I\n0.454858 0.250000 0.719758 I\n0.661423 0.602998 0.436872 I\n0.954858 0.750000 0.780242 I\n0.226656 0.897356 0.178108 I\n0.273344 0.602644 0.678108 I\n",
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"chemical_system": "Bi-I-Ir",
"density": 9.103737934829327,
"density_atomic": 0.029007720619923155,
"volume": 3861.0410472264366,
"volume_molar": 20.7604755951209,
"formula_full": "Bi72 Ir16 I24",
"formula_reduced": "Bi9Ir2I3",
"formula_anonymous": "A2B3C9",
"energy": -485.44090072,
"energy_per_atom": -4.334293756428571,
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"band_gap": 0.5560999999999998,
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"is_magnetic": false,
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"updated_at": "2021-11-28T01:37:17.751000Z",
"spacegroup": 62
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{
"id": "mp-1225841",
"created_at": "2022-09-04T14:45:42.536665Z",
"structure_string": "Cs2 U2 Sb2 O12\n1.0\n-3.708036 3.979875 5.461009\n3.708036 -3.979875 5.461009\n3.708036 3.979875 -5.461009\nCs U Sb O\n2 2 2 12\ndirect\n0.371745 0.621745 0.750000 Cs\n0.628255 0.378255 0.250000 Cs\n0.000000 0.000000 0.000000 U\n0.500000 0.000000 0.500000 U\n0.000000 0.000000 0.500000 Sb\n0.000000 0.500000 0.000000 Sb\n0.317630 0.067630 0.250000 O\n0.932159 0.682159 0.250000 O\n0.304877 0.680424 0.236620 O\n0.943804 0.068256 0.263380 O\n0.304877 0.068256 0.624453 O\n0.943804 0.680424 0.875547 O\n0.682370 0.932370 0.750000 O\n0.067841 0.317841 0.750000 O\n0.695123 0.319576 0.763380 O\n0.056196 0.931744 0.736620 O\n0.695123 0.931744 0.375547 O\n0.056196 0.319576 0.124453 O\n",
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"chemical_system": "Cs-O-Sb-U",
"density": 6.0648498917077,
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"volume": 322.3637932467339,
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"formula_full": "Cs2 U2 Sb2 O12",
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{
"id": "mp-1190569",
"created_at": "2022-09-04T14:45:42.540868Z",
"structure_string": "Ba6 U2 Fe2 S12\n1.0\n5.679212 -6.101799 0.000000\n5.679212 6.101799 0.000000\n-0.876617 0.000000 8.289568\nBa U Fe S\n6 2 2 12\ndirect\n0.367392 0.132608 0.750000 Ba\n0.750000 0.367392 0.132608 Ba\n0.132608 0.750000 0.367392 Ba\n0.250000 0.632608 0.867392 Ba\n0.867392 0.250000 0.632608 Ba\n0.632608 0.867392 0.250000 Ba\n0.250000 0.250000 0.250000 U\n0.750000 0.750000 0.750000 U\n0.500000 0.500000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.203119 0.412750 0.532546 S\n0.532546 0.203119 0.412750 S\n0.412750 0.532546 0.203119 S\n0.032546 0.912750 0.703119 S\n0.703119 0.032546 0.912750 S\n0.912750 0.703119 0.032546 S\n0.796881 0.587250 0.467454 S\n0.467454 0.796881 0.587250 S\n0.587250 0.467454 0.796881 S\n0.967454 0.087250 0.296881 S\n0.296881 0.967454 0.087250 S\n0.087250 0.296881 0.967454 S\n",
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{
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"structure_string": "Li4 C1 O4\n1.0\n3.639201 2.933520 0.000000\n-3.639201 2.933520 0.000000\n0.000000 2.587367 4.031591\nLi C O\n4 1 4\ndirect\n0.722284 0.722284 0.075912 Li\n0.557920 0.043866 0.446702 Li\n0.043866 0.557920 0.446702 Li\n0.282277 0.282277 0.865467 Li\n0.036072 0.036072 0.501126 C\n0.784980 0.104208 0.698075 O\n0.104208 0.784980 0.698075 O\n0.941038 0.941038 0.282532 O\n0.329275 0.329275 0.306780 O\n",
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"formula_full": "Li4 C1 O4",
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{
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"structure_string": "Ca1 Mg30 Fe1 O32\n1.0\n8.560972 0.000000 0.000000\n0.000000 8.560972 0.000000\n0.000000 0.000000 8.574353\nCa Mg Fe O\n1 30 1 32\ndirect\n0.000000 0.000000 0.000000 Ca\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.252423 0.252423 0.000000 Mg\n0.252423 0.747577 0.000000 Mg\n0.747577 0.252423 0.000000 Mg\n0.747577 0.747577 0.000000 Mg\n0.250227 0.250227 0.500000 Mg\n0.250227 0.749773 0.500000 Mg\n0.749773 0.250227 0.500000 Mg\n0.749773 0.749773 0.500000 Mg\n0.000000 0.252940 0.252857 Mg\n0.000000 0.747060 0.252857 Mg\n0.500000 0.250577 0.250247 Mg\n0.500000 0.749423 0.250247 Mg\n0.000000 0.252940 0.747143 Mg\n0.000000 0.747060 0.747143 Mg\n0.500000 0.250577 0.749753 Mg\n0.500000 0.749423 0.749753 Mg\n0.252940 0.000000 0.252857 Mg\n0.250577 0.500000 0.250247 Mg\n0.747060 0.000000 0.252857 Mg\n0.749423 0.500000 0.250247 Mg\n0.252940 0.000000 0.747143 Mg\n0.250577 0.500000 0.749753 Mg\n0.747060 0.000000 0.747143 Mg\n0.749423 0.500000 0.749753 Mg\n0.500000 0.500000 0.000000 Fe\n0.000000 0.000000 0.262117 O\n0.000000 0.500000 0.251915 O\n0.500000 0.000000 0.251915 O\n0.500000 0.500000 0.256334 O\n0.000000 0.000000 0.737883 O\n0.000000 0.500000 0.748085 O\n0.500000 0.000000 0.748085 O\n0.500000 0.500000 0.743666 O\n0.249937 0.249937 0.249351 O\n0.249937 0.750063 0.249351 O\n0.750063 0.249937 0.249351 O\n0.750063 0.750063 0.249351 O\n0.249937 0.249937 0.750649 O\n0.249937 0.750063 0.750649 O\n0.750063 0.249937 0.750649 O\n0.750063 0.750063 0.750649 O\n0.000000 0.262071 0.000000 O\n0.000000 0.737929 0.000000 O\n0.500000 0.248884 0.000000 O\n0.500000 0.751116 0.000000 O\n0.000000 0.251777 0.500000 O\n0.000000 0.748223 0.500000 O\n0.500000 0.249680 0.500000 O\n0.500000 0.750320 0.500000 O\n0.262071 0.000000 0.000000 O\n0.248884 0.500000 0.000000 O\n0.737929 0.000000 0.000000 O\n0.751116 0.500000 0.000000 O\n0.251777 0.000000 0.500000 O\n0.249680 0.500000 0.500000 O\n0.748223 0.000000 0.500000 O\n0.750320 0.500000 0.500000 O\n",
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"formula_full": "Ca1 Mg30 Fe1 O32",
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{
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"created_at": "2022-09-04T14:45:42.546091Z",
"structure_string": "Tl4 Cd4 Br12\n1.0\n4.219797 0.000000 0.000000\n0.000000 9.640214 0.000000\n0.000000 0.000000 15.781387\nTl Cd Br\n4 4 12\ndirect\n0.250000 0.438484 0.177316 Tl\n0.750000 0.561516 0.822684 Tl\n0.250000 0.938484 0.322684 Tl\n0.750000 0.061516 0.677316 Tl\n0.250000 0.167676 0.944678 Cd\n0.750000 0.832324 0.055322 Cd\n0.250000 0.667676 0.555322 Cd\n0.750000 0.332324 0.444678 Cd\n0.250000 0.020899 0.102366 Br\n0.750000 0.979101 0.897634 Br\n0.250000 0.520899 0.397634 Br\n0.750000 0.479101 0.602366 Br\n0.250000 0.166064 0.506239 Br\n0.750000 0.833936 0.493761 Br\n0.250000 0.666064 0.993761 Br\n0.750000 0.333936 0.006239 Br\n0.750000 0.212513 0.288624 Br\n0.250000 0.787487 0.711376 Br\n0.750000 0.712513 0.211376 Br\n0.250000 0.287487 0.788624 Br\n",
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{
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"structure_string": "Ba2 Dy1 Ta1 O6\n1.0\n0.000000 4.265782 4.265782\n4.265782 0.000000 4.265782\n4.265782 4.265782 0.000000\nBa Dy Ta O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Ba\n0.500000 0.500000 0.500000 Dy\n0.000000 0.000000 0.000000 Ta\n0.764076 0.235924 0.235924 O\n0.235924 0.764076 0.764076 O\n0.235924 0.764076 0.235924 O\n0.764076 0.235924 0.764076 O\n0.235924 0.235924 0.764076 O\n0.764076 0.764076 0.235924 O\n",
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