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{
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{
"id": "mp-1186918",
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"structure_string": "Pu2 Hf6\n1.0\n3.183045 -5.513195 0.000000\n3.183045 5.513195 0.000000\n0.000000 0.000000 5.146768\nPu Hf\n2 6\ndirect\n0.333333 0.666667 0.750000 Pu\n0.666667 0.333333 0.250000 Pu\n0.164571 0.329143 0.250000 Hf\n0.670857 0.835429 0.250000 Hf\n0.164571 0.835429 0.250000 Hf\n0.835429 0.670857 0.750000 Hf\n0.329143 0.164571 0.750000 Hf\n0.835429 0.164571 0.750000 Hf\n",
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{
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{
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"structure_string": "Fe10 O14 F6\n1.0\n15.217823 0.000000 0.000000\n0.000000 4.656929 0.000000\n0.000000 0.003311 4.657880\nFe O F\n10 14 6\ndirect\n0.192647 0.014328 0.962511 Fe\n0.000000 0.971447 0.019056 Fe\n0.807353 0.014328 0.962511 Fe\n0.600919 0.980228 0.989342 Fe\n0.399081 0.980228 0.989342 Fe\n0.099986 0.492803 0.492169 Fe\n0.693918 0.510616 0.529386 Fe\n0.900014 0.492803 0.492169 Fe\n0.500000 0.513597 0.517822 Fe\n0.306082 0.510616 0.529386 Fe\n0.094816 0.791756 0.803328 O\n0.905184 0.791756 0.803328 O\n0.703764 0.820329 0.808939 O\n0.500000 0.804493 0.817547 O\n0.296236 0.820329 0.808939 O\n0.199294 0.320064 0.679092 O\n0.800706 0.320064 0.679092 O\n0.595927 0.304103 0.703534 O\n0.404073 0.304103 0.703534 O\n0.000000 0.671483 0.315121 O\n0.597620 0.696390 0.312453 O\n0.402380 0.696390 0.312453 O\n0.096337 0.184559 0.192835 O\n0.903663 0.184559 0.192835 O\n0.000000 0.287075 0.697314 F\n0.201842 0.706658 0.295586 F\n0.798158 0.706658 0.295586 F\n0.701920 0.206499 0.196134 F\n0.298080 0.206499 0.196134 F\n0.500000 0.195240 0.202520 F\n",
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"volume": 330.09613616330154,
"volume_molar": 6.626284654358426,
"formula_full": "Fe10 O14 F6",
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"spacegroup": 6
},
{
"id": "mp-568396",
"created_at": "2022-09-04T14:48:20.781912Z",
"structure_string": "Ba8 Fe16 Br64\n1.0\n11.512828 0.000000 0.000000\n0.000000 13.486960 0.000000\n0.000000 0.000000 22.271641\nBa Fe Br\n8 16 64\ndirect\n0.152149 0.470620 0.387609 Ba\n0.652149 0.529380 0.112391 Ba\n0.347851 0.470620 0.887609 Ba\n0.152149 0.970620 0.112391 Ba\n0.847851 0.029380 0.887609 Ba\n0.847851 0.529380 0.612391 Ba\n0.652149 0.029380 0.387609 Ba\n0.347851 0.970620 0.612391 Ba\n0.110989 0.029993 0.753409 Fe\n0.389011 0.529993 0.246591 Fe\n0.776187 0.270988 0.495653 Fe\n0.723813 0.770988 0.504347 Fe\n0.276187 0.729012 0.004347 Fe\n0.776187 0.770988 0.004347 Fe\n0.389011 0.029993 0.253409 Fe\n0.723813 0.270988 0.995653 Fe\n0.276187 0.229012 0.495653 Fe\n0.223813 0.729012 0.504347 Fe\n0.889011 0.970007 0.246591 Fe\n0.610989 0.970007 0.746591 Fe\n0.610989 0.470007 0.753409 Fe\n0.223813 0.229012 0.995653 Fe\n0.110989 0.529993 0.746591 Fe\n0.889011 0.470007 0.253409 Fe\n0.285654 0.115373 0.733580 Br\n0.613812 0.056917 0.654359 Br\n0.816556 0.783419 0.598027 Br\n0.683444 0.283419 0.401973 Br\n0.183444 0.716581 0.098027 Br\n0.113812 0.443083 0.654359 Br\n0.683731 0.601248 0.490822 Br\n0.045763 0.357912 0.261531 Br\n0.449312 0.630274 0.000825 Br\n0.454237 0.357912 0.761531 Br\n0.954237 0.142088 0.761531 Br\n0.316556 0.716581 0.598027 Br\n0.162309 0.663013 0.926439 Br\n0.113812 0.943083 0.845641 Br\n0.214346 0.615373 0.266420 Br\n0.089510 0.916590 0.673062 Br\n0.545763 0.142088 0.261531 Br\n0.886188 0.556917 0.345641 Br\n0.662309 0.336987 0.573561 Br\n0.386188 0.943083 0.345641 Br\n0.816269 0.101248 0.509178 Br\n0.683444 0.783419 0.098027 Br\n0.816269 0.601248 0.990822 Br\n0.589510 0.583410 0.673062 Br\n0.316269 0.398752 0.509178 Br\n0.785654 0.884627 0.766420 Br\n0.089510 0.416590 0.826938 Br\n0.949312 0.869726 0.000825 Br\n0.050688 0.130274 0.999175 Br\n0.410490 0.916590 0.173062 Br\n0.886188 0.056917 0.154359 Br\n0.183731 0.898752 0.490822 Br\n0.662309 0.836987 0.926439 Br\n0.545763 0.642088 0.238469 Br\n0.183731 0.398752 0.009178 Br\n0.589510 0.083410 0.826938 Br\n0.410490 0.416590 0.326938 Br\n0.316556 0.216581 0.901973 Br\n0.337691 0.663013 0.426439 Br\n0.337691 0.163013 0.073561 Br\n0.285654 0.615373 0.766420 Br\n0.954237 0.642088 0.738469 Br\n0.449312 0.130274 0.499175 Br\n0.050688 0.630274 0.500825 Br\n0.162309 0.163013 0.573561 Br\n0.910490 0.083410 0.326938 Br\n0.683731 0.101248 0.009178 Br\n0.910490 0.583410 0.173062 Br\n0.183444 0.216581 0.401973 Br\n0.454237 0.857912 0.738469 Br\n0.045763 0.857912 0.238469 Br\n0.949312 0.369726 0.499175 Br\n0.550688 0.369726 0.999175 Br\n0.785654 0.384627 0.733580 Br\n0.714346 0.884627 0.266420 Br\n0.550688 0.869726 0.500825 Br\n0.214346 0.115373 0.233580 Br\n0.837691 0.836987 0.426439 Br\n0.613812 0.556917 0.845641 Br\n0.837691 0.336987 0.073561 Br\n0.386188 0.443083 0.154359 Br\n0.316269 0.898752 0.990822 Br\n0.816556 0.283419 0.901973 Br\n0.714346 0.384627 0.233580 Br\n",
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"elements": [
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],
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"density": 3.412129521716593,
"density_atomic": 0.025446869859749744,
"volume": 3458.185642674774,
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"formula_full": "Ba8 Fe16 Br64",
"formula_reduced": "Ba(FeBr4)2",
"formula_anonymous": "AB2C8",
"energy": -377.06556091,
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{
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"created_at": "2022-09-04T14:48:20.785051Z",
"structure_string": "Cu6 Bi2 Se4 I2 O16\n1.0\n6.466615 0.000000 0.000000\n0.000000 7.448009 0.000000\n0.000000 0.000000 9.823568\nCu Bi Se I O\n6 2 4 2 16\ndirect\n0.000000 0.204779 0.000000 Cu\n0.500000 0.795221 0.500000 Cu\n0.250000 0.000000 0.250000 Cu\n0.750000 0.000000 0.750000 Cu\n0.750000 0.000000 0.250000 Cu\n0.250000 0.000000 0.750000 Cu\n0.000000 0.758735 0.000000 Bi\n0.500000 0.241265 0.500000 Bi\n0.500000 0.615366 0.193280 Se\n0.000000 0.384634 0.306720 Se\n0.500000 0.615366 0.806720 Se\n0.000000 0.384634 0.693280 Se\n0.000000 0.829172 0.500000 I\n0.500000 0.170828 0.000000 I\n0.789422 0.240918 0.664887 O\n0.710578 0.759082 0.164887 O\n0.000000 0.008187 0.135730 O\n0.500000 0.991813 0.635730 O\n0.500000 0.593073 0.632669 O\n0.289422 0.759082 0.835113 O\n0.210578 0.240918 0.664887 O\n0.000000 0.406927 0.132669 O\n0.289422 0.759082 0.164887 O\n0.210578 0.240918 0.335113 O\n0.500000 0.593073 0.367331 O\n0.500000 0.991813 0.364270 O\n0.710578 0.759082 0.835113 O\n0.000000 0.008187 0.864270 O\n0.789422 0.240918 0.335113 O\n0.000000 0.406927 0.867331 O\n",
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],
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"formula_full": "Cu6 Bi2 Se4 I2 O16",
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{
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"structure_string": "Sr2 Ti2 As2 O1 F2\n1.0\n-2.029852 2.029852 9.862970\n2.029852 -2.029852 9.862970\n2.029852 2.029852 -9.862970\nSr Ti As O F\n2 2 2 1 2\ndirect\n0.323297 0.323297 0.000000 Sr\n0.676703 0.676703 0.000000 Sr\n0.500000 0.000000 0.500000 Ti\n0.000000 0.500000 0.500000 Ti\n0.908505 0.908505 0.000000 As\n0.091495 0.091495 0.000000 As\n0.500000 0.500000 0.000000 O\n0.250000 0.750000 0.500000 F\n0.750000 0.250000 0.500000 F\n",
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"formula_full": "Sr2 Ti2 As2 O1 F2",
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{
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"structure_string": "Li2 Y6 Si4 O16 F4\n1.0\n2.472429 8.930157 0.000000\n-2.472429 8.930157 0.000000\n0.000000 7.730719 8.854245\nLi Y Si O F\n2 6 4 16 4\ndirect\n0.000000 0.500000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.787051 0.212949 0.250000 Y\n0.212949 0.787051 0.750000 Y\n0.672796 0.079582 0.091534 Y\n0.920418 0.327204 0.408466 Y\n0.327204 0.920418 0.908466 Y\n0.079582 0.672796 0.591534 Y\n0.087254 0.633197 0.293466 Si\n0.366803 0.912746 0.206534 Si\n0.912746 0.366803 0.706534 Si\n0.633197 0.087254 0.793466 Si\n0.426137 0.311283 0.284943 O\n0.688717 0.573863 0.215057 O\n0.573863 0.688717 0.715057 O\n0.311283 0.426137 0.784943 O\n0.049444 0.879256 0.139257 O\n0.120744 0.950556 0.360743 O\n0.950556 0.120744 0.860743 O\n0.879256 0.049444 0.639257 O\n0.880810 0.671066 0.290191 O\n0.328934 0.119190 0.209809 O\n0.119190 0.328934 0.709809 O\n0.671066 0.880810 0.790191 O\n0.931764 0.770803 0.428602 O\n0.229197 0.068236 0.071398 O\n0.068236 0.229197 0.571398 O\n0.770803 0.931764 0.928602 O\n0.532744 0.315688 0.478585 F\n0.684312 0.467256 0.021415 F\n0.467256 0.684312 0.521415 F\n0.315688 0.532744 0.978585 F\n",
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"formula_full": "Li2 Y6 Si4 O16 F4",
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{
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{
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"structure_string": "Ba2 Ce1 Hf1 O6\n1.0\n-0.000000 -4.338588 -4.338588\n4.338588 -0.000000 -4.338588\n4.338588 -4.338588 -0.000000\nBa Ce Hf O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Ba\n-0.000000 0.000000 -0.000000 Ce\n0.500000 0.500000 0.500000 Hf\n0.741205 0.258795 0.258795 O\n0.258795 0.741205 0.741205 O\n0.741205 0.258795 0.741205 O\n0.258795 0.741205 0.258795 O\n0.741205 0.741205 0.258795 O\n0.258795 0.258795 0.741205 O\n",
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