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{
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{
"id": "mp-12984",
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"structure_string": "Tb4 Cu4 Se8\n1.0\n7.341689 0.000000 0.000000\n0.000000 6.618937 0.000000\n0.000000 0.751280 7.061380\nTb Cu Se\n4 4 8\ndirect\n0.541911 0.803994 0.298939 Tb\n0.041911 0.196006 0.201061 Tb\n0.458089 0.196006 0.701061 Tb\n0.958089 0.803994 0.798939 Tb\n0.341153 0.574257 0.955030 Cu\n0.658847 0.425743 0.044970 Cu\n0.158847 0.574257 0.455030 Cu\n0.841153 0.425743 0.544970 Cu\n0.775673 0.071359 0.502729 Se\n0.724327 0.071359 0.002729 Se\n0.275673 0.928641 0.997271 Se\n0.224327 0.928641 0.497271 Se\n0.387984 0.400114 0.282255 Se\n0.887984 0.599886 0.217745 Se\n0.612016 0.599886 0.717745 Se\n0.112016 0.400114 0.782255 Se\n",
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"density": 7.363188307314185,
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"formula_full": "Tb4 Cu4 Se8",
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{
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"structure_string": "Ge4 S4\n1.0\n3.665881 0.000000 0.000000\n0.000000 4.454533 0.000000\n0.000000 0.000000 10.769622\nGe S\n4 4\ndirect\n0.250000 0.364672 0.874293 Ge\n0.750000 0.635328 0.125707 Ge\n0.750000 0.864672 0.625707 Ge\n0.250000 0.135328 0.374293 Ge\n0.250000 0.502149 0.652755 S\n0.750000 0.497851 0.347245 S\n0.750000 0.002149 0.847245 S\n0.250000 0.997851 0.152755 S\n",
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{
"id": "mp-574224",
"created_at": "2022-09-04T14:42:44.215238Z",
"structure_string": "Cs32 Si8 Te32\n1.0\n15.372116 0.000000 0.000000\n0.000000 15.372116 0.000000\n0.000000 0.000000 15.372116\nCs Si Te\n32 8 32\ndirect\n0.132745 0.912190 0.350515 Cs\n0.412190 0.632745 0.850515 Cs\n0.867255 0.912190 0.649485 Cs\n0.587810 0.632745 0.149485 Cs\n0.587810 0.367255 0.850515 Cs\n0.350515 0.867255 0.087810 Cs\n0.087810 0.350515 0.867255 Cs\n0.649924 0.649924 0.649924 Cs\n0.367255 0.850515 0.587810 Cs\n0.850076 0.850076 0.149924 Cs\n0.632745 0.149485 0.587810 Cs\n0.867255 0.087810 0.350515 Cs\n0.132745 0.087810 0.649485 Cs\n0.850515 0.587810 0.367255 Cs\n0.149924 0.850076 0.850076 Cs\n0.912190 0.649485 0.867255 Cs\n0.649485 0.132745 0.087810 Cs\n0.412190 0.367255 0.149485 Cs\n0.912190 0.350515 0.132745 Cs\n0.350515 0.132745 0.912190 Cs\n0.367255 0.149485 0.412190 Cs\n0.350076 0.649924 0.350076 Cs\n0.850515 0.412190 0.632745 Cs\n0.149924 0.149924 0.149924 Cs\n0.149485 0.587810 0.632745 Cs\n0.149485 0.412190 0.367255 Cs\n0.087810 0.649485 0.132745 Cs\n0.850076 0.149924 0.850076 Cs\n0.632745 0.850515 0.412190 Cs\n0.649485 0.867255 0.912190 Cs\n0.649924 0.350076 0.350076 Cs\n0.350076 0.350076 0.649924 Cs\n0.000000 0.750000 0.500000 Si\n0.500000 0.000000 0.250000 Si\n0.750000 0.500000 0.000000 Si\n0.500000 0.500000 0.500000 Si\n0.250000 0.500000 0.000000 Si\n0.000000 0.250000 0.500000 Si\n0.500000 0.000000 0.750000 Si\n0.000000 0.000000 0.000000 Si\n0.604709 0.907934 0.659378 Te\n0.840622 0.592066 0.104709 Te\n0.340622 0.395291 0.907934 Te\n0.659378 0.395291 0.092066 Te\n0.840622 0.407934 0.895291 Te\n0.104709 0.840622 0.592066 Te\n0.604709 0.092066 0.340622 Te\n0.592066 0.895291 0.159378 Te\n0.404354 0.404354 0.404354 Te\n0.159378 0.592066 0.895291 Te\n0.895291 0.840622 0.407934 Te\n0.092066 0.340622 0.604709 Te\n0.159378 0.407934 0.104709 Te\n0.395291 0.092066 0.659378 Te\n0.407934 0.895291 0.840622 Te\n0.592066 0.104709 0.840622 Te\n0.095646 0.095646 0.904354 Te\n0.595646 0.404354 0.595646 Te\n0.340622 0.604709 0.092066 Te\n0.404354 0.595646 0.595646 Te\n0.092066 0.659378 0.395291 Te\n0.907934 0.340622 0.395291 Te\n0.895291 0.159378 0.592066 Te\n0.595646 0.595646 0.404354 Te\n0.104709 0.159378 0.407934 Te\n0.904354 0.904354 0.904354 Te\n0.095646 0.904354 0.095646 Te\n0.407934 0.104709 0.159378 Te\n0.904354 0.095646 0.095646 Te\n0.659378 0.604709 0.907934 Te\n0.395291 0.907934 0.340622 Te\n0.907934 0.659378 0.604709 Te\n",
"nsites": 72,
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"elements": [
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"Si",
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],
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"density": 3.9135010539176758,
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"volume": 3632.4609913061704,
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"formula_full": "Cs32 Si8 Te32",
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"spacegroup": 218
},
{
"id": "mp-1179118",
"created_at": "2022-09-04T14:42:46.055253Z",
"structure_string": "Sr1 Ga1 Cu3 Se4\n1.0\n6.079860 0.000000 0.000000\n0.000000 6.079860 0.000000\n0.000000 0.000000 6.079860\nSr Ga Cu Se\n1 1 3 4\ndirect\n0.500000 0.500000 0.500000 Sr\n0.000000 0.000000 0.000000 Ga\n0.000000 0.500000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.500000 0.000000 0.000000 Cu\n0.226651 0.226651 0.226651 Se\n0.773349 0.773349 0.226651 Se\n0.226651 0.773349 0.773349 Se\n0.773349 0.226651 0.773349 Se\n",
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],
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"density_atomic": 0.0400462424695076,
"volume": 224.74018646950128,
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"formula_full": "Sr1 Ga1 Cu3 Se4",
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{
"id": "mp-18542",
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"structure_string": "Nd8 Si4 Te4 O16\n1.0\n6.357658 0.000000 0.000000\n0.000000 7.267206 0.000000\n0.000000 0.000000 11.301884\nNd Si Te O\n8 4 4 16\ndirect\n0.387928 0.750000 0.500000 Nd\n0.387928 0.750000 0.000000 Nd\n0.612072 0.250000 0.500000 Nd\n0.612072 0.250000 0.000000 Nd\n0.887245 0.961078 0.750000 Nd\n0.887245 0.538922 0.250000 Nd\n0.112755 0.461078 0.750000 Nd\n0.112755 0.038922 0.250000 Nd\n0.114272 0.250000 0.000000 Si\n0.885728 0.750000 0.000000 Si\n0.885728 0.750000 0.500000 Si\n0.114272 0.250000 0.500000 Si\n0.596089 0.579164 0.750000 Te\n0.596089 0.920836 0.250000 Te\n0.403911 0.079164 0.750000 Te\n0.403911 0.420836 0.250000 Te\n0.269527 0.077117 0.464373 O\n0.269527 0.422883 0.535627 O\n0.730473 0.577117 0.035627 O\n0.730473 0.922883 0.964373 O\n0.730473 0.922883 0.535627 O\n0.730473 0.577117 0.464373 O\n0.269527 0.422883 0.964373 O\n0.269527 0.077117 0.035627 O\n0.047854 0.769300 0.384829 O\n0.047854 0.769300 0.115171 O\n0.952146 0.269300 0.115171 O\n0.952146 0.230700 0.884829 O\n0.952146 0.230700 0.615171 O\n0.952146 0.269300 0.384829 O\n0.047854 0.730700 0.884829 O\n0.047854 0.730700 0.615171 O\n",
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{
"id": "mp-1007922",
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"structure_string": "Cu2 I2\n1.0\n3.693644 -3.735915 0.000000\n3.693644 3.735915 0.000000\n0.000000 0.000000 4.357385\nCu I\n2 2\ndirect\n0.581982 0.581982 0.750000 Cu\n0.418018 0.418018 0.250000 Cu\n0.225932 0.225932 0.750000 I\n0.774068 0.774068 0.250000 I\n",
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{
"id": "mp-1209443",
"created_at": "2022-09-04T14:42:44.476873Z",
"structure_string": "Rb12 Tm4 Cl24\n1.0\n3.988097 13.022844 0.000000\n-3.988097 13.022844 0.000000\n0.000000 2.159182 12.736798\nRb Tm Cl\n12 4 24\ndirect\n0.302519 0.796775 0.566802 Rb\n0.697481 0.203225 0.433198 Rb\n0.203225 0.697481 0.933198 Rb\n0.796775 0.302519 0.066802 Rb\n0.466297 0.841470 0.855765 Rb\n0.533703 0.158530 0.144235 Rb\n0.158530 0.533703 0.644235 Rb\n0.841470 0.466297 0.355765 Rb\n0.650842 0.025338 0.799747 Rb\n0.349158 0.974662 0.200253 Rb\n0.974662 0.349158 0.700253 Rb\n0.025338 0.650842 0.299747 Rb\n0.783784 0.216216 0.750000 Tm\n0.216216 0.783784 0.250000 Tm\n0.500000 0.000000 0.500000 Tm\n0.000000 0.500000 0.000000 Tm\n0.621815 0.725272 0.580603 Cl\n0.378185 0.274728 0.419397 Cl\n0.274728 0.378185 0.919397 Cl\n0.725272 0.621815 0.080603 Cl\n0.498246 0.385261 0.680075 Cl\n0.501754 0.614739 0.319925 Cl\n0.614739 0.501754 0.819925 Cl\n0.385261 0.498246 0.180075 Cl\n0.780838 0.863548 0.534506 Cl\n0.219162 0.136452 0.465494 Cl\n0.136452 0.219162 0.965494 Cl\n0.863548 0.780838 0.034506 Cl\n0.916619 0.966684 0.195860 Cl\n0.083381 0.033316 0.804140 Cl\n0.033316 0.083381 0.304140 Cl\n0.966684 0.916619 0.695860 Cl\n0.717998 0.167102 0.933002 Cl\n0.282002 0.832898 0.066998 Cl\n0.832898 0.282002 0.566998 Cl\n0.167102 0.717998 0.433002 Cl\n0.361515 0.139242 0.684398 Cl\n0.638485 0.860758 0.315602 Cl\n0.860758 0.638485 0.815602 Cl\n0.139242 0.361515 0.184398 Cl\n",
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{
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