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{
"id": "mp-30133",
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"structure_string": "Ba4 Cu8 Te8\n1.0\n4.469794 0.000000 0.000000\n0.000000 10.139813 0.000000\n0.000000 0.000000 11.559345\nBa Cu Te\n4 8 8\ndirect\n0.750000 0.257800 0.678148 Ba\n0.250000 0.742200 0.321852 Ba\n0.750000 0.757800 0.821852 Ba\n0.250000 0.242200 0.178148 Ba\n0.250000 0.574575 0.044172 Cu\n0.750000 0.425425 0.955828 Cu\n0.750000 0.925425 0.544172 Cu\n0.250000 0.074575 0.455828 Cu\n0.750000 0.443623 0.387170 Cu\n0.250000 0.556377 0.612830 Cu\n0.750000 0.943623 0.112830 Cu\n0.250000 0.056377 0.887170 Cu\n0.250000 0.339560 0.462291 Te\n0.750000 0.660440 0.537709 Te\n0.750000 0.160440 0.962291 Te\n0.250000 0.839560 0.037709 Te\n0.750000 0.023174 0.330254 Te\n0.250000 0.976826 0.669746 Te\n0.750000 0.523174 0.169746 Te\n0.250000 0.476826 0.830254 Te\n",
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{
"id": "mp-1192715",
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"density": 8.170154742081996,
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"volume": 481.31591642724396,
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"formula_full": "Ba2 Cu18 Sn8",
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"spacegroup": 140
},
{
"id": "mp-5792",
"created_at": "2022-09-04T14:39:06.677776Z",
"structure_string": "Ba2 Cu2 Sn4\n1.0\n2.431548 -9.810407 0.000000\n2.431548 9.810407 0.000000\n0.000000 0.000000 4.691833\nBa Cu Sn\n2 2 4\ndirect\n0.391907 0.608093 0.250000 Ba\n0.608093 0.391907 0.750000 Ba\n0.820873 0.179127 0.750000 Cu\n0.179127 0.820873 0.250000 Cu\n0.043340 0.956660 0.250000 Sn\n0.956660 0.043340 0.750000 Sn\n0.250059 0.749941 0.750000 Sn\n0.749941 0.250059 0.250000 Sn\n",
"nsites": 8,
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"spacegroup": 63
},
{
"id": "mp-1192045",
"created_at": "2022-09-04T14:45:38.011719Z",
"structure_string": "Ba8 Cu1 Si16\n1.0\n6.906615 0.000000 0.000000\n0.675301 9.035138 0.000000\n0.073928 0.069841 11.907143\nBa Cu Si\n8 1 16\ndirect\n0.730680 0.989427 0.717025 Ba\n0.272101 0.503812 0.194330 Ba\n0.311692 0.989566 0.288606 Ba\n0.665965 0.468293 0.788719 Ba\n0.789799 0.844703 0.085580 Ba\n0.168992 0.654686 0.587580 Ba\n0.252367 0.204135 0.924947 Ba\n0.702100 0.318648 0.410966 Ba\n0.000603 0.035111 0.498025 Cu\n0.767735 0.427159 0.089604 Si\n0.305853 0.056418 0.568928 Si\n0.236970 0.611910 0.921348 Si\n0.785531 0.878613 0.430921 Si\n0.770167 0.201107 0.974887 Si\n0.209915 0.286965 0.455215 Si\n0.289424 0.821717 0.043633 Si\n0.670215 0.677342 0.540651 Si\n0.945068 0.199299 0.150471 Si\n0.022993 0.247729 0.624595 Si\n0.463759 0.792919 0.869295 Si\n0.617926 0.689792 0.347659 Si\n0.125660 0.894057 0.867305 Si\n0.941466 0.700159 0.830775 Si\n0.595304 0.214110 0.148918 Si\n0.357716 0.292324 0.640016 Si\n",
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"updated_at": "2021-11-28T01:37:08.542000Z",
"spacegroup": 1
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{
"id": "mp-1182738",
"created_at": "2022-09-04T14:46:28.896946Z",
"structure_string": "Ba8 Cu1 Si16\n1.0\n8.414773 -0.274265 0.308584\n-0.212649 7.029491 -0.232692\n0.352171 -0.362851 12.310753\nBa Cu Si\n8 1 16\ndirect\n0.991655 0.232500 0.704892 Ba\n0.492973 0.727467 0.207657 Ba\n0.994749 0.744210 0.296856 Ba\n0.468841 0.338456 0.780871 Ba\n0.811074 0.235019 0.074229 Ba\n0.670773 0.770308 0.584197 Ba\n0.209772 0.736813 0.926944 Ba\n0.319260 0.278951 0.426962 Ba\n0.035512 0.252126 0.268350 Cu\n0.427613 0.246290 0.078904 Si\n0.064258 0.768375 0.575307 Si\n0.608694 0.756091 0.928316 Si\n0.923644 0.283571 0.439381 Si\n0.185947 0.221761 0.976096 Si\n0.320045 0.774686 0.468473 Si\n0.830881 0.730928 0.041439 Si\n0.668389 0.250156 0.521132 Si\n0.194602 0.060039 0.142264 Si\n0.300999 0.948485 0.641984 Si\n0.816985 0.543330 0.868952 Si\n0.701315 0.401343 0.354573 Si\n0.892149 0.876983 0.866781 Si\n0.676826 0.037290 0.828135 Si\n0.193950 0.426141 0.138205 Si\n0.283195 0.608680 0.633998 Si\n",
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{
"id": "mp-1214552",
"created_at": "2022-09-04T14:48:09.048243Z",
"structure_string": "Ba8 Cu6 Si40\n1.0\n10.359522 0.000000 0.000000\n0.000000 10.359522 0.000000\n0.000000 0.000000 10.359522\nBa Cu Si\n8 6 40\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n0.250000 0.000000 0.500000 Ba\n0.750000 0.000000 0.500000 Ba\n0.500000 0.250000 0.000000 Ba\n0.500000 0.750000 0.000000 Ba\n0.000000 0.500000 0.250000 Ba\n0.000000 0.500000 0.750000 Ba\n0.250000 0.500000 0.000000 Cu\n0.750000 0.500000 0.000000 Cu\n0.000000 0.250000 0.500000 Cu\n0.000000 0.750000 0.500000 Cu\n0.500000 0.000000 0.250000 Cu\n0.500000 0.000000 0.750000 Cu\n0.000000 0.119339 0.311034 Si\n0.000000 0.880661 0.688966 Si\n0.000000 0.880661 0.311034 Si\n0.000000 0.119339 0.688966 Si\n0.311034 0.000000 0.119339 Si\n0.619339 0.500000 0.188966 Si\n0.688966 0.000000 0.880661 Si\n0.380661 0.500000 0.811034 Si\n0.311034 0.000000 0.880661 Si\n0.380661 0.500000 0.188966 Si\n0.688966 0.000000 0.119339 Si\n0.619339 0.500000 0.811034 Si\n0.119339 0.311034 0.000000 Si\n0.500000 0.811034 0.380661 Si\n0.880661 0.688966 0.000000 Si\n0.500000 0.188966 0.619339 Si\n0.119339 0.688966 0.000000 Si\n0.500000 0.188966 0.380661 Si\n0.880661 0.311034 0.000000 Si\n0.500000 0.811034 0.619339 Si\n0.188966 0.619339 0.500000 Si\n0.811034 0.380661 0.500000 Si\n0.188966 0.380661 0.500000 Si\n0.811034 0.619339 0.500000 Si\n0.183705 0.183705 0.183705 Si\n0.816295 0.816295 0.816295 Si\n0.816295 0.816295 0.183705 Si\n0.816295 0.183705 0.816295 Si\n0.683705 0.683705 0.316295 Si\n0.183705 0.183705 0.816295 Si\n0.183705 0.816295 0.183705 Si\n0.316295 0.316295 0.683705 Si\n0.183705 0.816295 0.816295 Si\n0.316295 0.316295 0.316295 Si\n0.816295 0.183705 0.183705 Si\n0.683705 0.683705 0.683705 Si\n0.683705 0.316295 0.683705 Si\n0.316295 0.683705 0.316295 Si\n0.316295 0.683705 0.683705 Si\n0.683705 0.316295 0.316295 Si\n",
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{
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"created_at": "2022-09-04T14:43:07.813157Z",
"structure_string": "Ba8 Cu4 Si42\n1.0\n7.355737 -7.361431 0.000000\n7.355737 7.361431 0.000000\n0.000000 0.000000 10.371792\nBa Cu Si\n8 4 42\ndirect\n0.497877 0.002268 0.250000 Ba\n0.002268 0.497877 0.750000 Ba\n0.741670 0.490999 0.250000 Ba\n0.490999 0.741670 0.750000 Ba\n0.009736 0.009736 0.500000 Ba\n0.258934 0.489600 0.250000 Ba\n0.489600 0.258934 0.750000 Ba\n0.009736 0.009736 0.000000 Ba\n0.499661 0.499661 0.500000 Cu\n0.250367 0.000645 0.750000 Cu\n0.000645 0.250367 0.250000 Cu\n0.499661 0.499661 0.000000 Cu\n0.500610 0.688289 0.369258 Si\n0.616367 0.999694 0.556297 Si\n0.807162 0.883723 0.250000 Si\n0.500521 0.309619 0.129410 Si\n0.377859 0.999779 0.937137 Si\n0.188176 0.123584 0.250000 Si\n0.500521 0.309619 0.370590 Si\n0.377859 0.999779 0.562863 Si\n0.500610 0.688289 0.130742 Si\n0.616367 0.999694 0.943703 Si\n0.813532 0.122590 0.250000 Si\n0.193986 0.881704 0.250000 Si\n0.688289 0.500610 0.869258 Si\n0.999694 0.616367 0.056297 Si\n0.883723 0.807162 0.750000 Si\n0.309619 0.500521 0.629410 Si\n0.999779 0.377859 0.437137 Si\n0.123584 0.188176 0.750000 Si\n0.309619 0.500521 0.870590 Si\n0.999779 0.377859 0.062863 Si\n0.688289 0.500610 0.630742 Si\n0.999694 0.616367 0.443703 Si\n0.122590 0.813532 0.750000 Si\n0.881704 0.193986 0.750000 Si\n0.684309 0.813832 0.433160 Si\n0.315856 0.183717 0.066002 Si\n0.315856 0.183717 0.433998 Si\n0.684309 0.813832 0.066840 Si\n0.685812 0.184646 0.067224 Si\n0.317423 0.814906 0.434927 Si\n0.317423 0.814906 0.065073 Si\n0.685812 0.184646 0.432776 Si\n0.813832 0.684309 0.933160 Si\n0.183717 0.315856 0.566002 Si\n0.183717 0.315856 0.933998 Si\n0.813832 0.684309 0.566840 Si\n0.184646 0.685812 0.567224 Si\n0.814906 0.317423 0.934927 Si\n0.814906 0.317423 0.565073 Si\n0.184646 0.685812 0.932776 Si\n0.747289 0.000621 0.750000 Si\n0.000621 0.747289 0.250000 Si\n",
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{
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{
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"elements": [
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],
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"density": 3.6369320795402085,
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"volume": 735.7873238964106,
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"formula_full": "Ba8 Cu1 Si16",
"formula_reduced": "Ba8CuSi16",
"formula_anonymous": "AB8C16",
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"updated_at": "2021-11-28T01:37:40.525000Z",
"spacegroup": 1
},
{
"id": "mp-11143",
"created_at": "2022-09-04T14:40:07.148966Z",
"structure_string": "Ba2 Cu18 Si8\n1.0\n-4.111430 4.111430 5.863667\n4.111430 -4.111430 5.863667\n4.111430 4.111430 -5.863667\nBa Cu Si\n2 18 8\ndirect\n0.750000 0.750000 0.000000 Ba\n0.250000 0.250000 0.000000 Ba\n0.435794 0.704847 0.140641 Cu\n0.704847 0.564206 0.269053 Cu\n0.295153 0.435794 0.730947 Cu\n0.935794 0.795153 0.730947 Cu\n0.564206 0.295153 0.859359 Cu\n0.304514 0.559471 0.500000 Cu\n0.059471 0.804514 0.500000 Cu\n0.695486 0.440529 0.500000 Cu\n0.940529 0.195486 0.500000 Cu\n0.440529 0.940529 0.745043 Cu\n0.195486 0.695486 0.254957 Cu\n0.559471 0.059471 0.254957 Cu\n0.204847 0.935794 0.140641 Cu\n0.064206 0.204847 0.269053 Cu\n0.000000 0.500000 0.500000 Cu\n0.500000 0.000000 0.500000 Cu\n0.804514 0.304514 0.745043 Cu\n0.795153 0.064206 0.859359 Cu\n0.290544 0.790544 0.850719 Si\n0.060175 0.560175 0.850719 Si\n0.560175 0.709456 0.500000 Si\n0.790544 0.939825 0.500000 Si\n0.439825 0.290544 0.500000 Si\n0.939825 0.439825 0.149281 Si\n0.709456 0.209456 0.149281 Si\n0.209456 0.060175 0.500000 Si\n",
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"elements": [
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],
"chemical_system": "Ba-Cu-Si",
"density": 6.882012333713092,
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"volume": 396.4743455257235,
"volume_molar": 8.527229701731368,
"formula_full": "Ba2 Cu18 Si8",
"formula_reduced": "BaCu9Si4",
"formula_anonymous": "AB4C9",
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"energy_uncorrected": -126.38727297,
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"updated_at": "2021-11-28T01:34:50.662000Z",
"spacegroup": 140
},
{
"id": "mp-10437",
"created_at": "2022-09-04T14:46:23.368955Z",
"structure_string": "Ba1 Cu2 Se2\n1.0\n-2.037018 2.037018 6.595931\n2.037018 -2.037018 6.595931\n2.037018 2.037018 -6.595931\nBa Cu Se\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ba\n0.750000 0.250000 0.500000 Cu\n0.250000 0.750000 0.500000 Cu\n0.637135 0.637135 0.000000 Se\n0.362865 0.362865 0.000000 Se\n",
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"elements": [
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],
"chemical_system": "Ba-Cu-Se",
"density": 6.405963448292098,
"density_atomic": 0.045671384364647356,
"volume": 109.47774124995273,
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"formula_full": "Ba1 Cu2 Se2",
"formula_reduced": "Ba(CuSe)2",
"formula_anonymous": "AB2C2",
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"energy_uncorrected": -21.35007514,
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"updated_at": "2021-11-28T01:37:33.134000Z",
"spacegroup": 139
},
{
"id": "mp-4473",
"created_at": "2022-09-04T14:44:27.758999Z",
"structure_string": "Ba4 Cu8 Se8\n1.0\n4.229588 0.000000 0.000000\n0.000000 9.628483 0.000000\n0.000000 0.000000 10.868421\nBa Cu Se\n4 8 8\ndirect\n0.750000 0.257736 0.677084 Ba\n0.250000 0.742264 0.322916 Ba\n0.750000 0.757736 0.822916 Ba\n0.250000 0.242264 0.177084 Ba\n0.250000 0.578208 0.043089 Cu\n0.750000 0.421792 0.956911 Cu\n0.750000 0.921792 0.543089 Cu\n0.250000 0.078208 0.456911 Cu\n0.750000 0.444060 0.388153 Cu\n0.250000 0.555940 0.611847 Cu\n0.750000 0.944060 0.111847 Cu\n0.250000 0.055940 0.888153 Cu\n0.250000 0.341148 0.461137 Se\n0.750000 0.658852 0.538863 Se\n0.750000 0.158852 0.961137 Se\n0.250000 0.841148 0.038863 Se\n0.750000 0.022153 0.330702 Se\n0.250000 0.977847 0.669298 Se\n0.750000 0.522153 0.169298 Se\n0.250000 0.477847 0.830702 Se\n",
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"density": 6.337936591668305,
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]
}