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{
"id": "jvasp-98210",
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{
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{
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"updated_at": "2022-09-04T14:35:49.435898Z",
"structure_string": "Sr8 Li4 In4 Ge8\n1.0\n4.631964 -0.000000 0.000000\n0.000000 7.495424 0.000000\n0.000000 0.000000 17.498538\nSr Li In Ge\n8 4 4 8\ndirect\n0.250000 0.843961 0.439374 Sr\n0.250000 0.343962 0.060626 Sr\n0.749999 0.656038 0.939374 Sr\n0.749999 0.002476 0.777983 Sr\n0.749999 0.502475 0.722017 Sr\n0.749999 0.156038 0.560627 Sr\n0.250000 -0.002476 0.222017 Sr\n0.250000 0.497524 0.277983 Sr\n0.749999 0.514616 0.432322 Li\n0.250000 0.985383 0.932322 Li\n0.250000 0.485384 0.567678 Li\n0.749999 0.014616 0.067678 Li\n0.749999 0.667195 0.152986 In\n0.250000 0.332805 0.847014 In\n0.749999 0.167195 0.347014 In\n0.250000 0.832805 0.652986 In\n0.250000 0.280703 0.435886 Ge\n0.749999 0.719297 0.564114 Ge\n0.749999 0.283418 0.185234 Ge\n0.250000 0.716581 0.814767 Ge\n0.250000 0.216582 0.685234 Ge\n0.250000 0.780702 0.064114 Ge\n0.749999 0.783418 0.314767 Ge\n0.749999 0.219297 0.935886 Ge\n",
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{
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"created_at": "2022-09-04T14:35:49.505636Z",
"updated_at": "2022-09-04T14:35:49.505651Z",
"structure_string": "Ge4 Te4\n1.0\n0.000000 4.247010 -0.000000\n0.000000 -0.000000 4.345125\n12.161325 0.000000 0.000000\nGe Te\n4 4\ndirect\n0.250000 0.203498 0.634647 Ge\n0.250000 0.296502 0.134647 Ge\n0.750000 0.796503 0.365353 Ge\n0.750000 0.703499 0.865354 Ge\n0.250000 0.254638 0.873884 Te\n0.250000 0.245362 0.373884 Te\n0.750000 0.745363 0.126116 Te\n0.750000 0.754639 0.626117 Te\n",
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{
"id": "jvasp-98355",
"created_at": "2022-09-04T14:35:49.538261Z",
"updated_at": "2022-09-04T14:35:49.538287Z",
"structure_string": "Ba4 Al16 O28\n1.0\n12.860491 0.000000 0.000000\n0.000000 9.239364 0.000000\n0.000000 0.000000 5.586442\nBa Al O\n4 16 28\ndirect\n0.000000 0.191220 0.884637 Ba\n0.500000 0.691220 0.115362 Ba\n0.000000 0.782737 0.384648 Ba\n0.500000 0.282737 0.615351 Ba\n0.123141 0.551755 0.879100 Al\n0.876859 0.551755 0.879100 Al\n0.376859 0.051755 0.120899 Al\n0.123143 0.422205 0.379101 Al\n0.876857 0.422205 0.379101 Al\n0.376857 0.922205 0.620899 Al\n0.623143 0.922205 0.620899 Al\n0.623140 0.051755 0.120899 Al\n0.674939 0.398747 0.067834 Al\n0.174939 0.898746 0.932165 Al\n0.825061 0.898746 0.932165 Al\n0.325057 0.575220 0.567833 Al\n0.674943 0.575220 0.567833 Al\n0.174943 0.075220 0.432167 Al\n0.825057 0.075220 0.432167 Al\n0.325061 0.398747 0.067834 Al\n0.373916 0.461995 0.341577 O\n0.873913 0.011973 0.158428 O\n0.126087 0.011973 0.158428 O\n0.626087 0.511972 0.841572 O\n0.373913 0.511972 0.841572 O\n0.133329 0.724136 0.997495 O\n0.366671 0.224136 0.002505 O\n0.866671 0.724136 0.997495 O\n0.500000 0.988183 0.198605 O\n0.000000 0.488183 0.801395 O\n0.626084 0.461995 0.341577 O\n0.633329 0.224136 0.002505 O\n0.126084 0.961994 0.658422 O\n0.185331 0.425571 0.083553 O\n0.366662 0.749828 0.502499 O\n0.633338 0.749828 0.502499 O\n0.133338 0.249828 0.497500 O\n0.866662 0.249828 0.497500 O\n0.185328 0.548391 0.583555 O\n0.814672 0.548391 0.583555 O\n0.314672 0.048391 0.416445 O\n0.685328 0.048391 0.416445 O\n0.500000 0.985760 0.698600 O\n0.814669 0.425571 0.083553 O\n0.314669 0.925571 0.916447 O\n0.685331 0.925571 0.916447 O\n0.873915 0.961994 0.658422 O\n0.000000 0.485761 0.301399 O\n",
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{
"id": "jvasp-88067",
"created_at": "2022-09-04T14:35:49.564368Z",
"updated_at": "2022-09-04T14:35:49.564404Z",
"structure_string": "Ti4 S4 O20\n1.0\n5.276293 -0.000000 0.000000\n-0.000000 6.609215 0.000000\n0.000000 0.000000 11.168039\nTi S O\n4 4 20\ndirect\n0.250000 0.841737 0.056716 Ti\n0.750000 0.341737 0.443284 Ti\n0.250000 0.658262 0.556716 Ti\n0.750000 0.158262 0.943284 Ti\n0.250000 0.476804 0.844367 S\n0.750000 0.523194 0.155633 S\n0.750000 0.976805 0.655633 S\n0.250000 0.023196 0.344367 S\n0.750000 0.480279 0.285520 O\n0.750000 0.173896 0.592572 O\n0.519296 0.864568 0.626126 O\n0.500000 0.000000 0.000000 O\n0.980703 0.864568 0.626126 O\n0.480704 0.364569 0.873874 O\n0.000000 0.000000 0.000000 O\n0.019296 0.135431 0.373874 O\n0.750000 0.019720 0.785520 O\n0.480704 0.135431 0.373874 O\n0.750000 0.326104 0.092572 O\n0.980703 0.635431 0.126126 O\n0.000000 0.500000 0.500000 O\n0.019296 0.364569 0.873874 O\n0.250000 0.826104 0.407428 O\n0.250000 0.980279 0.214480 O\n0.500000 0.500000 0.500000 O\n0.250000 0.673895 0.907428 O\n0.519296 0.635431 0.126126 O\n0.250000 0.519720 0.714480 O\n",
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{
"id": "jvasp-98477",
"created_at": "2022-09-04T14:35:49.683364Z",
"updated_at": "2022-09-04T14:35:49.683391Z",
"structure_string": "Yb20 Si16\n1.0\n7.434637 -0.000000 0.000000\n-0.000000 7.797421 0.000000\n0.000000 0.000000 15.335237\nYb Si\n20 16\ndirect\n0.817213 0.318878 0.622675 Yb\n0.317212 0.181122 0.622675 Yb\n0.817213 0.318878 0.877325 Yb\n0.182788 0.681122 0.377325 Yb\n0.682788 0.818878 0.122675 Yb\n0.970100 0.820796 0.597413 Yb\n0.470100 0.679204 0.902588 Yb\n0.682788 0.818878 0.377325 Yb\n0.529900 0.320796 0.402588 Yb\n0.029900 0.179204 0.402588 Yb\n0.529900 0.320796 0.097413 Yb\n0.470100 0.679204 0.597413 Yb\n0.970100 0.820796 0.902588 Yb\n0.359423 0.008693 0.250000 Yb\n0.859424 0.491307 0.250000 Yb\n0.029900 0.179204 0.097413 Yb\n0.182788 0.681122 0.122675 Yb\n0.640577 0.991307 0.750000 Yb\n0.317212 0.181122 0.877325 Yb\n0.140577 0.508693 0.750000 Yb\n0.360297 0.974486 0.037055 Si\n0.639703 0.025514 0.537055 Si\n0.139703 0.474486 0.962945 Si\n0.139703 0.474486 0.537055 Si\n0.639703 0.025514 0.962945 Si\n0.360297 0.974486 0.462945 Si\n0.860297 0.525514 0.037055 Si\n0.973556 0.904476 0.250000 Si\n0.526445 0.404476 0.750000 Si\n0.026445 0.095524 0.750000 Si\n0.251148 0.378097 0.250000 Si\n0.751148 0.121903 0.250000 Si\n0.248852 0.878097 0.750000 Si\n0.748853 0.621903 0.750000 Si\n0.473556 0.595524 0.250000 Si\n0.860297 0.525514 0.462945 Si\n",
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{
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"created_at": "2022-09-04T14:35:49.699443Z",
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"structure_string": "Pr12 Ru4 Cl12\n1.0\n4.117783 -0.000000 0.000000\n-0.000000 12.322337 0.000000\n0.000000 0.000000 14.268725\nPr Ru Cl\n12 4 12\ndirect\n0.250000 0.834498 0.086738 Pr\n0.250000 0.420999 0.857240 Pr\n0.250000 0.079001 0.357240 Pr\n0.749999 0.920999 0.642760 Pr\n0.749999 0.165502 0.913262 Pr\n0.749999 0.825432 0.396389 Pr\n0.749999 0.579001 0.142760 Pr\n0.250000 0.665503 0.586738 Pr\n0.250000 0.174568 0.603611 Pr\n0.749999 0.334498 0.413262 Pr\n0.749999 0.674568 0.896389 Pr\n0.250000 0.325432 0.103611 Pr\n0.749999 0.098778 0.487130 Ru\n0.250000 0.598778 0.012871 Ru\n0.749999 0.401223 0.987130 Ru\n0.250000 0.901223 0.512871 Ru\n0.749999 0.902345 0.952857 Cl\n0.250000 0.097655 0.047143 Cl\n0.250000 0.402345 0.547143 Cl\n0.749999 0.936794 0.209608 Cl\n0.749999 0.597655 0.452857 Cl\n0.749999 0.215103 0.235308 Cl\n0.250000 0.063206 0.790393 Cl\n0.250000 0.715103 0.264692 Cl\n0.749999 0.284897 0.735308 Cl\n0.749999 0.563206 0.709608 Cl\n0.250000 0.436794 0.290392 Cl\n0.250000 0.784897 0.764692 Cl\n",
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{
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"structure_string": "Tl4 Cd4 I12\n1.0\n4.436568 0.000000 0.000000\n-0.000000 10.134274 0.000000\n0.000000 0.000000 16.361685\nTl Cd I\n4 4 12\ndirect\n0.750000 0.559515 0.175758 Tl\n0.750000 0.059515 0.324242 Tl\n0.250000 0.940484 0.675758 Tl\n0.250000 0.440484 0.824242 Tl\n0.250000 0.667405 0.443434 Cd\n0.750000 0.832595 0.943435 Cd\n0.250000 0.167405 0.056566 Cd\n0.750000 0.332595 0.556566 Cd\n0.250000 0.023716 0.892133 I\n0.750000 0.476284 0.392133 I\n0.250000 0.523716 0.607867 I\n0.750000 0.838483 0.510191 I\n0.750000 0.338483 0.989809 I\n0.250000 0.661516 0.010191 I\n0.750000 0.708311 0.783626 I\n0.250000 0.291688 0.216374 I\n0.750000 0.208312 0.716374 I\n0.250000 0.791688 0.283626 I\n0.750000 0.976283 0.107867 I\n0.250000 0.161516 0.489809 I\n",
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{
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{
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"created_at": "2022-09-04T14:35:50.887444Z",
"updated_at": "2022-09-04T14:35:50.887464Z",
"structure_string": "Dy4 Si4\n1.0\n3.840262 0.000000 0.000000\n-0.000000 5.697048 0.000000\n0.000000 0.000000 7.920895\nDy Si\n4 4\ndirect\n0.250000 0.385415 0.679169 Dy\n0.750000 0.614585 0.320832 Dy\n0.750000 0.885415 0.820832 Dy\n0.250000 0.114585 0.179169 Dy\n0.250000 0.868876 0.538744 Si\n0.750000 0.131124 0.461257 Si\n0.750000 0.368876 0.961257 Si\n0.250000 0.631124 0.038744 Si\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Dy",
"Si"
],
"chemical_system": "Dy-Si",
"density": 7.304894614297284,
"density_atomic": 0.0461641663394818,
"volume": 173.2945839673491,
"volume_molar": 13.045054719962694,
"formula_full": "Dy4 Si4",
"formula_reduced": "DySi",
"formula_anonymous": "AB",
"energy_above_hull": 1.10823255,
"spacegroup": 62
}
]
}