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{
"id": "mp-1176292",
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"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.785437 0.000000 0.000000\n0.000000 5.172228 0.000000\n0.000000 1.504947 9.592112\nLi Mn Co O\n9 2 5 16\ndirect\n0.746624 0.745978 0.744555 Li\n0.505000 0.500000 0.000000 Li\n0.251264 0.251485 0.254666 Li\n0.497448 0.000000 0.500000 Li\n0.251264 0.748515 0.745334 Li\n0.000304 0.500000 0.000000 Li\n0.996396 0.000000 0.500000 Li\n0.746624 0.254022 0.255445 Li\n0.746533 0.500000 0.500000 Li\n0.001973 0.248573 0.746511 Mn\n0.001973 0.751427 0.253489 Mn\n0.747600 0.000000 0.000000 Co\n0.504920 0.745666 0.258114 Co\n0.248514 0.500000 0.500000 Co\n0.504920 0.254334 0.741886 Co\n0.256490 0.000000 0.000000 Co\n0.753086 0.127534 0.639022 O\n0.500502 0.882591 0.883135 O\n0.248800 0.647958 0.133099 O\n0.480243 0.401867 0.378783 O\n0.236446 0.121759 0.635602 O\n0.001339 0.905121 0.874285 O\n0.011341 0.420165 0.370727 O\n0.764319 0.639274 0.131967 O\n0.764319 0.360726 0.868033 O\n0.500502 0.117409 0.116865 O\n0.236446 0.878241 0.364398 O\n0.480243 0.598133 0.621217 O\n0.248800 0.352042 0.866901 O\n0.001339 0.094879 0.125715 O\n0.011341 0.579835 0.629273 O\n0.753086 0.872466 0.360978 O\n",
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{
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"structure_string": "Sm4 Cr1 Fe33 C4\n1.0\n4.339679 2.497857 4.150950\n-4.321804 2.489054 4.137604\n0.002611 -10.006743 8.308440\nSm Cr Fe C\n4 1 33 4\ndirect\n0.664971 0.650121 0.325321 Sm\n0.667098 0.651146 0.825533 Sm\n0.333055 0.349248 0.174900 Sm\n0.340600 0.355711 0.677159 Sm\n0.092600 0.093245 0.547022 Cr\n0.854000 0.341567 0.170742 Fe\n0.855084 0.343662 0.671288 Fe\n0.339527 0.343148 0.427428 Fe\n0.341529 0.344129 0.927483 Fe\n0.340840 0.854440 0.171471 Fe\n0.340263 0.854580 0.672150 Fe\n0.143381 0.656057 0.329719 Fe\n0.146118 0.658424 0.828093 Fe\n0.658983 0.656842 0.072572 Fe\n0.661928 0.656861 0.572007 Fe\n0.659856 0.144405 0.328898 Fe\n0.661059 0.145618 0.827936 Fe\n0.285118 0.712235 0.498784 Fe\n0.285282 0.715076 0.999126 Fe\n0.713200 0.001580 0.142796 Fe\n0.712072 0.000635 0.641792 Fe\n0.000142 0.282187 0.358652 Fe\n0.000367 0.284315 0.857986 Fe\n0.284780 0.996372 0.356412 Fe\n0.285481 0.999043 0.856906 Fe\n0.999795 0.717234 0.141386 Fe\n0.001998 0.715455 0.641204 Fe\n0.714468 0.284432 0.000731 Fe\n0.711178 0.284016 0.500799 Fe\n0.998940 0.999299 0.250240 Fe\n0.000513 0.001072 0.748905 Fe\n0.999923 0.498048 0.500632 Fe\n0.000355 0.500040 0.999572 Fe\n0.499723 0.000019 0.999616 Fe\n0.497091 0.999836 0.500382 Fe\n0.908468 0.909271 0.452989 Fe\n0.903999 0.903896 0.952677 Fe\n0.095949 0.095167 0.047958 Fe\n0.500145 0.500259 0.000235 C\n0.500064 0.500378 0.500062 C\n0.500036 0.000419 0.250413 C\n0.500022 0.000512 0.750020 C\n",
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},
{
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"structure_string": "Li4 Cu2 Sn2 O8\n1.0\n-2.949648 3.023964 4.646437\n2.949648 -3.023964 4.646437\n2.949648 3.023964 -4.646437\nLi Cu Sn O\n4 2 2 8\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.000000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.500000 0.500000 0.500000 Li\n0.000000 0.500000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.000000 0.500000 0.500000 Sn\n0.500000 0.500000 0.000000 Sn\n0.730026 0.724357 0.494332 O\n0.751148 0.726201 0.024947 O\n0.730026 0.235694 0.005668 O\n0.201253 0.726201 0.475053 O\n0.798747 0.273799 0.524947 O\n0.269974 0.764306 0.994332 O\n0.248852 0.273799 0.975053 O\n0.269974 0.275643 0.505668 O\n",
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"formula_full": "Li4 Cu2 Sn2 O8",
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{
"id": "mp-1105144",
"created_at": "2022-09-04T14:41:21.128183Z",
"structure_string": "Li2 V2 Cu2 O8\n1.0\n-6.208808 0.000000 0.000000\n0.000000 -5.751567 0.000000\n3.104404 2.875783 4.359573\nLi V Cu O\n2 2 2 8\ndirect\n0.500000 0.500000 0.500000 Li\n0.000000 0.500000 0.500000 Li\n0.539557 0.789557 0.079115 V\n0.460443 0.210443 0.920885 V\n0.000000 0.500000 0.000000 Cu\n0.000000 0.000000 0.000000 Cu\n0.653483 0.656159 0.306967 O\n0.346517 0.343841 0.693033 O\n0.346517 0.849192 0.693033 O\n0.653483 0.150808 0.306967 O\n0.226561 0.272112 0.044224 O\n0.182337 0.727888 0.955776 O\n0.773439 0.727888 0.955776 O\n0.817663 0.272112 0.044224 O\n",
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{
"id": "mp-1214985",
"created_at": "2022-09-04T14:41:19.822950Z",
"structure_string": "B6 Rh1 O6\n1.0\n-4.401370 -7.623396 -0.065512\n0.810441 -5.550172 -0.032756\n-2.149478 -3.723005 11.826526\nB Rh O\n6 1 6\ndirect\n0.640916 0.000000 0.513794 B\n0.359084 0.000000 0.486206 B\n0.638644 0.253000 0.000006 B\n0.361356 0.747000 0.999994 B\n0.891645 0.747000 0.000006 B\n0.108355 0.253000 0.999994 B\n0.000000 0.000000 0.000000 Rh\n0.442821 0.363243 0.515223 O\n0.557179 0.636757 0.484777 O\n0.645128 0.000000 0.000075 O\n0.193936 0.363243 0.484777 O\n0.354872 0.000000 0.999925 O\n0.806064 0.636757 0.515223 O\n",
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{
"id": "mp-754647",
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"structure_string": "Li3 Al3 V3 O12\n1.0\n2.744042 -4.752821 0.000000\n2.744042 4.752821 0.000000\n0.000000 0.000000 12.205617\nLi Al V O\n3 3 3 12\ndirect\n0.000000 0.000000 0.166667 Li\n0.000000 0.000000 0.500000 Li\n0.000000 0.000000 0.833333 Li\n0.000000 0.500000 0.166667 Al\n0.500000 0.500000 0.833333 Al\n0.500000 0.000000 0.500000 Al\n0.000000 0.500000 0.666667 V\n0.500000 0.500000 0.333333 V\n0.500000 0.000000 0.000000 V\n0.198951 0.813181 0.090653 O\n0.186819 0.801049 0.576014 O\n0.198951 0.385770 0.242681 O\n0.186819 0.385770 0.757319 O\n0.614230 0.801049 0.423986 O\n0.614230 0.813181 0.909347 O\n0.385770 0.198951 0.423986 O\n0.385770 0.186819 0.909347 O\n0.801049 0.614230 0.242681 O\n0.813181 0.614230 0.757319 O\n0.801049 0.186819 0.090653 O\n0.813181 0.198951 0.576014 O\n",
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{
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"structure_string": "Li8 Mn2 F14\n1.0\n4.481640 6.249411 0.000000\n-4.481640 6.249411 0.000000\n0.000000 1.273514 5.262039\nLi Mn F\n8 2 14\ndirect\n0.761138 0.942309 0.330386 Li\n0.942309 0.761138 0.830386 Li\n0.693969 0.579493 0.258140 Li\n0.579493 0.693969 0.758140 Li\n0.420507 0.306031 0.241860 Li\n0.306031 0.420507 0.741860 Li\n0.057691 0.238862 0.169614 Li\n0.238862 0.057691 0.669614 Li\n0.239646 0.760354 0.250000 Mn\n0.760354 0.239646 0.750000 Mn\n0.994486 0.813333 0.142393 F\n0.813333 0.994486 0.642393 F\n0.616597 0.785584 0.421017 F\n0.785584 0.616597 0.921017 F\n0.840804 0.336593 0.418760 F\n0.336593 0.840804 0.918760 F\n0.451390 0.548610 0.250000 F\n0.548610 0.451390 0.750000 F\n0.663407 0.159196 0.081240 F\n0.159196 0.663407 0.581240 F\n0.214416 0.383403 0.078983 F\n0.383403 0.214416 0.578983 F\n0.186667 0.005514 0.357607 F\n0.005514 0.186667 0.857607 F\n",
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{
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"structure_string": "Na12 Au4 N8\n1.0\n8.789772 -0.007759 0.010448\n-3.948974 7.344436 0.000000\n-9.681598 -5.205624 7.009919\nNa Au N\n12 4 8\ndirect\n0.000000 0.500000 0.368933 Na\n0.000000 0.000000 0.881067 Na\n0.000000 0.500000 0.131067 Na\n0.000000 0.000000 0.118933 Na\n0.557281 0.500000 0.528640 Na\n0.442719 0.500000 0.971360 Na\n0.557281 0.000000 0.278640 Na\n0.442719 0.000000 0.721360 Na\n0.442719 0.942719 0.971360 Na\n0.557281 0.057281 0.528640 Na\n0.442719 0.442719 0.721360 Na\n0.557281 0.557281 0.278640 Na\n0.000000 0.500000 0.597528 Au\n0.000000 0.000000 0.652472 Au\n0.000000 0.500000 0.902472 Au\n0.000000 0.000000 0.347528 Au\n0.537878 0.268939 0.366694 N\n0.462122 0.731061 0.828817 N\n0.537878 0.768939 0.421183 N\n0.462122 0.231061 0.883306 N\n0.000000 0.731061 0.902245 N\n0.000000 0.268939 0.902245 N\n0.000000 0.231061 0.347755 N\n0.000000 0.768939 0.347755 N\n",
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{
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"structure_string": "Ba2 Y1 Ni3 O7\n1.0\n3.894417 -0.000594 0.000019\n-0.000591 3.998565 0.000003\n0.000053 0.000023 11.503245\nBa Y Ni O\n2 1 3 7\ndirect\n0.499995 0.500003 0.816482 Ba\n0.500005 0.500003 0.183339 Ba\n0.500001 0.499995 0.499961 Y\n0.000001 0.999993 0.657828 Ni\n0.000001 0.000000 0.342208 Ni\n0.000000 0.000004 0.999998 Ni\n0.000000 0.500006 0.000012 O\n0.500001 0.999991 0.624043 O\n0.500000 0.000000 0.376118 O\n0.000000 0.499993 0.623812 O\n0.000001 0.499999 0.376251 O\n0.999988 0.000010 0.837437 O\n0.000007 0.000003 0.162511 O\n",
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{
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"structure_string": "Sr6 Ir2 Ru1 O12\n1.0\n2.785967 8.355413 0.000000\n-2.785967 8.355413 0.000000\n0.000000 2.785141 6.397822\nSr Ir Ru O\n6 2 1 12\ndirect\n0.882068 0.882068 0.706515 Sr\n0.215756 0.215756 0.706490 Sr\n0.549126 0.549126 0.705392 Sr\n0.450874 0.450874 0.294608 Sr\n0.784244 0.784244 0.293510 Sr\n0.117932 0.117932 0.293485 Sr\n0.665562 0.665562 0.000005 Ir\n0.334438 0.334438 0.999995 Ir\n0.000000 0.000000 0.000000 Ru\n0.945772 0.945772 0.325303 O\n0.279210 0.279210 0.325804 O\n0.612177 0.612177 0.325911 O\n0.387823 0.387823 0.674089 O\n0.720790 0.720790 0.674196 O\n0.054228 0.054228 0.674697 O\n0.500000 0.000000 0.000000 O\n0.834244 0.331048 0.999928 O\n0.165756 0.668952 0.000072 O\n0.000000 0.500000 0.000000 O\n0.331048 0.834244 0.999928 O\n0.668952 0.165756 0.000072 O\n",
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"formula_full": "Sr6 Ir2 Ru1 O12",
"formula_reduced": "Sr6Ir2RuO12",
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"spacegroup": 12
},
{
"id": "mp-802872",
"created_at": "2022-09-04T14:41:19.702967Z",
"structure_string": "Li5 Fe2 Co3 O10\n1.0\n5.165936 0.000000 0.000000\n-0.812361 5.092639 0.000000\n-1.872624 -2.792694 7.018577\nLi Fe Co O\n5 2 3 10\ndirect\n0.383835 0.094769 0.412534 Li\n0.822308 0.719900 0.788153 Li\n0.500000 0.500000 0.500000 Li\n0.177692 0.280100 0.211847 Li\n0.616165 0.905231 0.587466 Li\n0.715539 0.309225 0.691636 Fe\n0.284461 0.690775 0.308364 Fe\n0.000000 0.500000 0.000000 Co\n0.911886 0.118325 0.890417 Co\n0.088114 0.881675 0.109583 Co\n0.332589 0.372176 0.860040 O\n0.441648 0.811361 0.950362 O\n0.047197 0.217995 0.547909 O\n0.765926 0.025357 0.230175 O\n0.124183 0.563145 0.667083 O\n0.875817 0.436855 0.332917 O\n0.234074 0.974643 0.769825 O\n0.952803 0.782005 0.452091 O\n0.558352 0.188639 0.049638 O\n0.667411 0.627824 0.139960 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
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"Fe",
"Co",
"O"
],
"chemical_system": "Co-Fe-Li-O",
"density": 4.345350185511687,
"density_atomic": 0.10831510217770025,
"volume": 184.6464583229426,
"volume_molar": 5.559834814281169,
"formula_full": "Li5 Fe2 Co3 O10",
"formula_reduced": "Li5Fe2Co3O10",
"formula_anonymous": "A2B3C5D10",
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},
{
"id": "mp-774684",
"created_at": "2022-09-04T14:41:19.931419Z",
"structure_string": "Na4 Mn4 P4 C4 O28\n1.0\n6.248153 0.000000 0.000000\n0.000000 5.246204 0.000000\n0.000000 0.793345 18.346003\nNa Mn P C O\n4 4 4 4 28\ndirect\n0.972047 0.758662 0.880657 Na\n0.472047 0.241338 0.619343 Na\n0.527953 0.758662 0.380657 Na\n0.027953 0.241338 0.119343 Na\n0.266693 0.216982 0.827672 Mn\n0.766693 0.783018 0.672328 Mn\n0.233307 0.216982 0.327672 Mn\n0.733307 0.783018 0.172328 Mn\n0.760196 0.277539 0.782576 P\n0.260196 0.722461 0.717424 P\n0.739804 0.277539 0.282576 P\n0.239804 0.722461 0.217424 P\n0.254577 0.274009 0.957869 C\n0.754577 0.725991 0.542131 C\n0.245423 0.274009 0.457869 C\n0.745423 0.725991 0.042131 C\n0.751966 0.693799 0.976409 O\n0.257906 0.050886 0.927157 O\n0.257611 0.461456 0.906603 O\n0.954064 0.208155 0.832699 O\n0.569660 0.214313 0.833812 O\n0.767642 0.567767 0.761652 O\n0.252905 0.874289 0.786959 O\n0.752905 0.125711 0.713041 O\n0.267642 0.432233 0.738348 O\n0.454064 0.791845 0.667301 O\n0.069660 0.785687 0.666188 O\n0.757611 0.538544 0.593397 O\n0.757906 0.949114 0.572843 O\n0.251966 0.306201 0.523591 O\n0.748034 0.693799 0.476409 O\n0.242094 0.050886 0.427157 O\n0.242389 0.461456 0.406603 O\n0.930340 0.214313 0.333812 O\n0.545936 0.208155 0.332699 O\n0.732358 0.567767 0.261652 O\n0.247095 0.874289 0.286959 O\n0.747095 0.125711 0.213041 O\n0.232358 0.432233 0.238348 O\n0.430340 0.785687 0.166188 O\n0.045936 0.791845 0.167301 O\n0.742389 0.538544 0.093397 O\n0.742094 0.949114 0.072843 O\n0.248034 0.306201 0.023591 O\n",
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"elements": [
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"C",
"O"
],
"chemical_system": "C-Mn-Na-O-P",
"density": 2.5724997842586044,
"density_atomic": 0.07316685477177176,
"volume": 601.3651965394511,
"volume_molar": 8.230695140285546,
"formula_full": "Na4 Mn4 P4 C4 O28",
"formula_reduced": "NaMnPCO7",
"formula_anonymous": "ABCDE7",
"energy": -334.73615272,
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"updated_at": "2021-11-28T01:35:18.242000Z",
"spacegroup": 14
}
]
}