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{
"id": "mp-22779",
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{
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{
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"structure_string": "Lu4 Fe2 S8\n1.0\n0.000000 5.400976 5.400976\n5.400976 0.000000 5.400976\n5.400976 5.400976 0.000000\nLu Fe S\n4 2 8\ndirect\n0.625000 0.125000 0.125000 Lu\n0.125000 0.125000 0.125000 Lu\n0.125000 0.625000 0.125000 Lu\n0.125000 0.125000 0.625000 Lu\n0.500000 0.500000 0.500000 Fe\n0.750000 0.750000 0.750000 Fe\n0.373099 0.373099 0.373099 S\n0.369298 0.876901 0.876901 S\n0.876901 0.876901 0.369298 S\n0.876901 0.369298 0.876901 S\n0.373099 0.373099 0.880702 S\n0.373099 0.880702 0.373099 S\n0.876901 0.876901 0.876901 S\n0.880702 0.373099 0.373099 S\n",
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"formula_full": "Lu4 Fe2 S8",
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{
"id": "mp-1193866",
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"structure_string": "Yb2 P2 H10 C2 O14\n1.0\n6.463597 0.000000 0.000000\n-0.338503 7.067563 0.000000\n-0.524461 -2.030998 7.383426\nYb P H C O\n2 2 10 2 14\ndirect\n0.866475 0.760874 0.031401 Yb\n0.133525 0.239126 0.968599 Yb\n0.335988 0.766199 0.018487 P\n0.664012 0.233801 0.981513 P\n0.414967 0.748860 0.847605 H\n0.585033 0.251140 0.152395 H\n0.709822 0.679883 0.631088 H\n0.290178 0.320117 0.368912 H\n0.799490 0.499238 0.693972 H\n0.200510 0.500762 0.306028 H\n0.549203 0.790398 0.370722 H\n0.450797 0.209602 0.629278 H\n0.520329 0.902670 0.582708 H\n0.479671 0.097330 0.417292 H\n0.915059 0.178121 0.478146 C\n0.084941 0.821879 0.521854 C\n0.198824 0.943336 0.055713 O\n0.801176 0.056664 0.944287 O\n0.530872 0.792130 0.153193 O\n0.469128 0.207870 0.846807 O\n0.193256 0.580867 0.001855 O\n0.806744 0.419133 0.998145 O\n0.035845 0.729857 0.372184 O\n0.964155 0.270143 0.627816 O\n0.862511 0.080868 0.331925 O\n0.137489 0.919132 0.668075 O\n0.804845 0.641616 0.722337 O\n0.195155 0.358384 0.277663 O\n0.579045 0.791812 0.502148 O\n0.420955 0.208188 0.497852 O\n",
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"volume_molar": 6.770668229280822,
"formula_full": "Yb2 P2 H10 C2 O14",
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"spacegroup": 2
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{
"id": "mp-640917",
"created_at": "2022-09-04T14:44:04.146832Z",
"structure_string": "Si3 O6\n1.0\n2.370071 -4.105083 0.000000\n2.370071 4.105083 0.000000\n0.000000 0.000000 6.759488\nSi O\n3 6\ndirect\n0.918393 0.000000 0.666667 Si\n0.081607 0.081607 0.000000 Si\n0.000000 0.918393 0.333333 Si\n0.109975 0.441576 0.922833 O\n0.558424 0.668399 0.589500 O\n0.441576 0.109975 0.077167 O\n0.331601 0.890025 0.256167 O\n0.890025 0.331601 0.743833 O\n0.668399 0.558424 0.410500 O\n",
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"density": 2.275643684940116,
"density_atomic": 0.06842509571577116,
"volume": 131.53068922818633,
"volume_molar": 8.801070275466154,
"formula_full": "Si3 O6",
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{
"id": "mp-553884",
"created_at": "2022-09-04T14:44:10.067720Z",
"structure_string": "Ba10 Si2 Br12 O8\n1.0\n7.756085 4.995054 0.000000\n-7.756085 4.995054 0.000000\n0.000000 3.109775 11.767820\nBa Si Br O\n10 2 12 8\ndirect\n0.566343 0.323744 0.983222 Ba\n0.790151 0.209849 0.250000 Ba\n0.912249 0.758105 0.136142 Ba\n0.087751 0.241895 0.863858 Ba\n0.323744 0.566343 0.483222 Ba\n0.241895 0.087751 0.363858 Ba\n0.209849 0.790151 0.750000 Ba\n0.433657 0.676256 0.016778 Ba\n0.758105 0.912249 0.636142 Ba\n0.676256 0.433657 0.516778 Ba\n0.575401 0.424599 0.250000 Si\n0.424599 0.575401 0.750000 Si\n0.755696 0.244304 0.750000 Br\n0.719733 0.018483 0.048867 Br\n0.848444 0.782882 0.866526 Br\n0.782882 0.848444 0.366526 Br\n0.981517 0.280267 0.451133 Br\n0.280267 0.981517 0.951133 Br\n0.151556 0.217118 0.133474 Br\n0.244304 0.755696 0.250000 Br\n0.500000 0.000000 0.500000 Br\n0.018483 0.719733 0.548867 Br\n0.217118 0.151556 0.633474 Br\n0.000000 0.500000 0.000000 Br\n0.243998 0.523699 0.714923 O\n0.555264 0.596083 0.634411 O\n0.523699 0.243998 0.214923 O\n0.596083 0.555264 0.134411 O\n0.444736 0.403917 0.365589 O\n0.756002 0.476301 0.285077 O\n0.403917 0.444736 0.865589 O\n0.476301 0.756002 0.785077 O\n",
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"spacegroup": 15
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{
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"structure_string": "Sr2 Li1 Re1 O6\n1.0\n-2.808735 2.808735 4.030033\n2.808735 -2.808735 4.030033\n2.808735 2.808735 -4.030033\nSr Li Re O\n2 1 1 6\ndirect\n0.250000 0.750000 0.500000 Sr\n0.750000 0.250000 0.500000 Sr\n0.500000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 Re\n0.724752 0.803002 0.527754 O\n0.275248 0.196998 0.472246 O\n0.803002 0.275248 0.078250 O\n0.196998 0.724752 0.921750 O\n0.237474 0.237474 0.000000 O\n0.762526 0.762526 0.000000 O\n",
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{
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"structure_string": "Na2 H6 C2 N8 O2\n1.0\n5.722832 0.000000 0.000000\n0.000000 5.877142 0.000000\n0.000000 0.000000 6.526694\nNa H C N O\n2 6 2 8 2\ndirect\n0.500000 0.000000 0.000000 Na\n0.500000 0.000000 0.500000 Na\n0.675805 0.500000 0.750000 H\n0.324195 0.500000 0.250000 H\n0.909850 0.135808 0.750000 H\n0.090150 0.135808 0.250000 H\n0.090150 0.864192 0.250000 H\n0.909850 0.864192 0.750000 H\n0.485278 0.500000 0.750000 C\n0.514722 0.500000 0.250000 C\n0.131387 0.387886 0.750000 N\n0.868613 0.387886 0.250000 N\n0.868613 0.612114 0.250000 N\n0.131387 0.612114 0.750000 N\n0.354475 0.311258 0.750000 N\n0.645525 0.311258 0.250000 N\n0.645525 0.688742 0.250000 N\n0.354475 0.688742 0.750000 N\n0.806557 0.000000 0.750000 O\n0.193443 0.000000 0.250000 O\n",
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{
"id": "mp-623590",
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"structure_string": "Rb4 V8 Se4 O28\n1.0\n5.539490 0.000000 0.000000\n0.000000 7.206560 0.000000\n0.000000 0.000000 18.862887\nRb V Se O\n4 8 4 28\ndirect\n0.250000 0.247107 0.533473 Rb\n0.750000 0.747107 0.966527 Rb\n0.250000 0.252893 0.033473 Rb\n0.750000 0.752893 0.466527 Rb\n0.250000 0.730263 0.622515 V\n0.250000 0.558363 0.312490 V\n0.750000 0.269737 0.377485 V\n0.750000 0.058363 0.187510 V\n0.250000 0.941637 0.812490 V\n0.250000 0.769737 0.122515 V\n0.750000 0.441637 0.687510 V\n0.750000 0.230263 0.877485 V\n0.750000 0.516541 0.152856 Se\n0.250000 0.016541 0.347144 Se\n0.750000 0.983459 0.652856 Se\n0.250000 0.483459 0.847144 Se\n0.250000 0.644882 0.540729 O\n0.988487 0.927303 0.598936 O\n0.503810 0.432229 0.333196 O\n0.496190 0.567771 0.666804 O\n0.011513 0.072697 0.401064 O\n0.750000 0.380127 0.773823 O\n0.488487 0.427303 0.901064 O\n0.250000 0.726036 0.867672 O\n0.003810 0.932229 0.166804 O\n0.750000 0.273964 0.132328 O\n0.003810 0.567771 0.666804 O\n0.996190 0.067771 0.833196 O\n0.488487 0.072697 0.401064 O\n0.496190 0.932229 0.166804 O\n0.503810 0.067771 0.833196 O\n0.750000 0.355118 0.459271 O\n0.250000 0.773964 0.367672 O\n0.750000 0.119873 0.273823 O\n0.750000 0.226036 0.632328 O\n0.250000 0.619873 0.226177 O\n0.250000 0.855118 0.040729 O\n0.511513 0.927303 0.598936 O\n0.750000 0.144882 0.959271 O\n0.988487 0.572697 0.098936 O\n0.011513 0.427303 0.901064 O\n0.511513 0.572697 0.098936 O\n0.996190 0.432229 0.333196 O\n0.250000 0.880127 0.726177 O\n",
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{
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},
{
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},
{
"id": "mp-746364",
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"structure_string": "Cr2 H24 Pd2 N8 O8\n1.0\n-3.694132 3.694132 7.658006\n3.694132 -3.694132 7.658006\n3.694132 3.694132 -7.658006\nCr H Pd N O\n2 24 2 8 8\ndirect\n0.750000 0.250000 0.500000 Cr\n0.000000 0.000000 0.000000 Cr\n0.183465 0.367734 0.184269 H\n0.117734 0.433465 0.684269 H\n0.749195 0.433465 0.315731 H\n0.183465 0.999195 0.815731 H\n0.566535 0.882266 0.315731 H\n0.632266 0.816535 0.815731 H\n0.000805 0.816535 0.184269 H\n0.566535 0.250805 0.684269 H\n0.390868 0.442562 0.277443 H\n0.165119 0.442562 0.051694 H\n0.192562 0.640868 0.777443 H\n0.863425 0.640868 0.448306 H\n0.390868 0.113425 0.948306 H\n0.165119 0.113425 0.722557 H\n0.192562 0.415119 0.551694 H\n0.863425 0.415119 0.222557 H\n0.359132 0.807438 0.222557 H\n0.584881 0.807438 0.448306 H\n0.557438 0.609132 0.722557 H\n0.886575 0.609132 0.051694 H\n0.359132 0.136575 0.551694 H\n0.584881 0.136575 0.777443 H\n0.557438 0.834881 0.948306 H\n0.886575 0.834881 0.277443 H\n0.500000 0.500000 0.000000 Pd\n0.250000 0.750000 0.500000 Pd\n0.248872 0.469928 0.221057 N\n0.219928 0.498872 0.721057 N\n0.777815 0.498872 0.278943 N\n0.248872 0.027815 0.778943 N\n0.501128 0.780072 0.278943 N\n0.530072 0.751128 0.778943 N\n0.972185 0.751128 0.221057 N\n0.501128 0.222185 0.721057 N\n0.062359 0.247862 0.185503 O\n0.997862 0.312359 0.685503 O\n0.626857 0.312359 0.314497 O\n0.062359 0.876857 0.814497 O\n0.687641 0.002138 0.314497 O\n0.752138 0.937641 0.814497 O\n0.123143 0.937641 0.185503 O\n0.687641 0.373143 0.685503 O\n",
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}
]
}