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{
"id": "jvasp-26689",
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{
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{
"id": "jvasp-41753",
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"updated_at": "2022-09-04T14:37:28.421865Z",
"structure_string": "Rb6 Ge2 P2 Se14\n1.0\n-7.264687 -0.013952 0.017203\n3.596363 9.052565 -0.101900\n-0.074617 -2.336050 -11.700006\nRb Ge P Se\n6 2 2 14\ndirect\n0.933089 0.474256 0.209169 Rb\n0.066913 0.525745 0.790831 Rb\n0.315143 0.125609 0.603558 Rb\n0.684858 0.874392 0.396443 Rb\n0.386551 0.196982 0.986229 Rb\n0.613451 0.803019 0.013771 Rb\n0.601961 0.560705 0.630664 Ge\n0.398041 0.439296 0.369336 Ge\n0.768857 0.072217 0.780482 P\n0.231145 0.927784 0.219518 P\n0.456490 0.922855 0.776461 Se\n0.543511 0.077146 0.223540 Se\n0.466989 0.522407 0.198628 Se\n0.533013 0.477594 0.801373 Se\n0.344465 0.609298 0.533076 Se\n0.655537 0.390703 0.466925 Se\n0.107570 0.772879 0.054350 Se\n0.925572 0.763772 0.632544 Se\n0.037200 0.064528 0.191874 Se\n0.962802 0.935473 0.808126 Se\n0.844664 0.172547 0.627759 Se\n0.892432 0.227122 0.945651 Se\n0.074429 0.236229 0.367456 Se\n0.155338 0.827454 0.372242 Se\n",
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{
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"structure_string": "Ca2 Al2 B6 O14\n1.0\n4.397857 0.000000 -0.000000\n0.000000 6.843360 -1.971377\n0.000000 -0.703465 7.086822\nCa Al B O\n2 2 6 14\ndirect\n0.000000 0.500000 -0.000000 Ca\n0.000000 0.000000 0.500000 Ca\n0.000000 0.500000 0.500000 Al\n0.000000 0.000000 0.000000 Al\n0.541943 0.137117 0.862883 B\n0.458058 0.637117 0.362883 B\n0.500000 0.250000 0.250000 B\n0.541943 0.362884 0.637116 B\n0.458058 0.862883 0.137116 B\n0.500000 0.750000 0.750000 B\n0.699718 0.926372 0.780263 O\n0.328954 0.750000 0.250000 O\n0.671047 0.250001 0.750000 O\n0.699718 0.280264 0.426371 O\n0.224051 0.131738 0.868263 O\n0.300283 0.780264 0.926371 O\n0.224051 0.368263 0.631737 O\n0.300283 0.073629 0.219737 O\n0.300283 0.719737 0.573628 O\n0.300283 0.426371 0.280263 O\n0.699718 0.219737 0.073629 O\n0.775949 0.868263 0.131737 O\n0.699718 0.573629 0.719736 O\n0.775949 0.631737 0.368262 O\n",
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{
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"updated_at": "2022-09-04T14:38:29.213327Z",
"structure_string": "Pr6 Cu2 Si2 S14\n1.0\n5.125786 -8.878121 -0.000000\n5.125786 8.878121 0.000000\n-0.000000 -0.000000 5.801734\nPr Cu Si S\n6 2 2 14\ndirect\n0.767462 0.124964 0.733025 Pr\n0.642498 0.767462 0.233025 Pr\n0.357503 0.232538 0.733025 Pr\n0.124964 0.357502 0.233025 Pr\n0.875037 0.642498 0.733025 Pr\n0.232539 0.875036 0.233025 Pr\n0.000000 0.000000 0.211056 Cu\n0.000000 0.000000 0.711056 Cu\n0.333333 0.666667 0.816840 Si\n0.666667 0.333333 0.316840 Si\n0.412551 0.524930 0.959172 S\n0.912499 0.747672 0.220117 S\n0.112379 0.587450 0.959172 S\n0.252329 0.164829 0.220117 S\n0.164829 0.912499 0.720117 S\n0.475070 0.887622 0.959172 S\n0.524930 0.112379 0.459172 S\n0.887622 0.412551 0.459172 S\n0.835172 0.087502 0.220117 S\n0.333333 0.666667 0.452428 S\n0.087502 0.252329 0.720117 S\n0.587450 0.475070 0.459172 S\n0.666667 0.333333 0.952428 S\n0.747672 0.835172 0.720117 S\n",
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{
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"created_at": "2022-09-04T14:38:09.704610Z",
"updated_at": "2022-09-04T14:38:09.704630Z",
"structure_string": "Sm6 Cu2 Sn2 S14\n1.0\n4.971103 -8.610202 0.000000\n4.971102 8.610202 0.000000\n0.000000 0.000000 6.199829\nSm Cu Sn S\n6 2 2 14\ndirect\n0.359331 0.147194 0.768902 Sm\n0.852806 0.212137 0.768902 Sm\n0.640669 0.852806 0.268901 Sm\n0.212137 0.359331 0.268901 Sm\n0.787863 0.640669 0.768902 Sm\n0.147194 0.787863 0.268901 Sm\n0.000000 0.000000 0.177554 Cu\n0.000000 0.000000 0.677554 Cu\n0.333333 0.666667 0.836978 Sn\n0.666667 0.333333 0.336978 Sn\n0.850362 0.739874 0.205291 S\n0.666667 0.333333 0.951263 S\n0.739874 0.889512 0.705291 S\n0.333333 0.666667 0.451263 S\n0.917251 0.481160 0.512642 S\n0.082749 0.518840 0.012642 S\n0.260125 0.110488 0.205291 S\n0.889512 0.149637 0.205291 S\n0.110488 0.850362 0.705291 S\n0.518840 0.436091 0.512642 S\n0.149637 0.260125 0.705291 S\n0.436091 0.917251 0.012642 S\n0.481160 0.563909 0.012642 S\n0.563909 0.082749 0.512642 S\n",
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{
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"created_at": "2022-09-04T14:38:17.224309Z",
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"structure_string": "Tb6 Cu2 Ge2 S14\n1.0\n4.946362 -8.567350 -0.000000\n4.946362 8.567349 0.000000\n0.000000 0.000000 5.802061\nTb Cu Ge S\n6 2 2 14\ndirect\n0.224297 0.357747 0.752550 Tb\n0.642253 0.866549 0.752550 Tb\n0.357747 0.133450 0.252550 Tb\n0.133450 0.775703 0.752550 Tb\n0.866549 0.224297 0.252550 Tb\n0.775703 0.642253 0.252550 Tb\n0.000000 0.000000 0.700865 Cu\n0.000000 0.000000 0.200865 Cu\n0.666667 0.333333 0.833446 Ge\n0.333333 0.666667 0.333446 Ge\n0.666667 0.333333 0.453260 S\n0.160534 0.260139 0.219258 S\n0.577430 0.096880 0.995102 S\n0.099605 0.839466 0.219258 S\n0.839466 0.739861 0.719258 S\n0.096880 0.519451 0.495102 S\n0.333333 0.666667 0.953260 S\n0.480549 0.577430 0.495102 S\n0.422569 0.903120 0.495102 S\n0.739861 0.900395 0.219258 S\n0.903120 0.480549 0.995102 S\n0.519451 0.422569 0.995102 S\n0.900395 0.160534 0.719258 S\n0.260139 0.099605 0.719258 S\n",
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{
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"updated_at": "2022-09-04T14:38:50.250492Z",
"structure_string": "Sr2 Y2 Ga6 O14\n1.0\n7.973141 0.010787 0.000000\n-0.218658 7.970149 0.000000\n-0.000000 -0.000000 5.270879\nSr Y Ga O\n2 2 6 14\ndirect\n0.161836 0.838164 0.493082 Sr\n0.838164 0.161837 0.493082 Sr\n0.658994 0.658994 0.516600 Y\n0.341006 0.341006 0.516600 Y\n0.360075 0.639925 0.035157 Ga\n0.848636 0.848636 0.967084 Ga\n0.639924 0.360076 0.035157 Ga\n0.151364 0.151364 0.967084 Ga\n0.500000 0.000000 0.991563 Ga\n-0.000000 0.500000 0.991563 Ga\n0.836041 0.418408 0.207944 O\n0.345775 0.102005 0.778477 O\n0.102005 0.345775 0.778477 O\n0.581592 0.163959 0.207944 O\n0.897995 0.654225 0.778477 O\n0.418408 0.836042 0.207944 O\n0.500000 0.500000 0.221869 O\n0.623798 0.376202 0.689900 O\n0.839569 0.839570 0.309813 O\n0.376202 0.623798 0.689900 O\n0.654225 0.897996 0.778477 O\n0.000000 0.000000 0.826055 O\n0.160430 0.160431 0.309813 O\n0.163959 0.581592 0.207944 O\n",
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{
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"structure_string": "Dy6 Cu2 Si2 Se14\n1.0\n5.148875 -8.918112 0.000000\n5.148874 8.918113 -0.000000\n-0.000000 0.000000 6.004671\nDy Cu Si Se\n6 2 2 14\ndirect\n0.356490 0.222579 0.240812 Dy\n0.133911 0.356489 0.740812 Dy\n0.222579 0.866089 0.740812 Dy\n0.866089 0.643511 0.240812 Dy\n0.643510 0.777421 0.740812 Dy\n0.777421 0.133911 0.240812 Dy\n0.000000 0.000000 0.691768 Cu\n0.000000 0.000000 0.191768 Cu\n0.333333 0.666667 0.329094 Si\n0.666667 0.333333 0.829094 Si\n0.736837 0.837808 0.209754 Se\n0.837808 0.100973 0.709754 Se\n0.422553 0.521273 0.484619 Se\n0.577447 0.478727 0.984619 Se\n0.098720 0.577447 0.484619 Se\n0.100972 0.263163 0.209754 Se\n0.901280 0.422553 0.984619 Se\n0.263163 0.162192 0.709754 Se\n0.899028 0.736837 0.709754 Se\n0.333333 0.666667 0.950864 Se\n0.521273 0.098720 0.984619 Se\n0.666667 0.333333 0.450864 Se\n0.162192 0.899027 0.209754 Se\n0.478727 0.901280 0.484619 Se\n",
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],
"chemical_system": "Cu-Dy-Se-Si",
"density": 6.816541422755155,
"density_atomic": 0.043521792699895645,
"volume": 551.4478726897099,
"volume_molar": 13.837069629749973,
"formula_full": "Dy6 Cu2 Si2 Se14",
"formula_reduced": "Dy3CuSiSe7",
"formula_anonymous": "ABC3D7",
"energy_above_hull": 1.5815343430555553,
"spacegroup": 173
},
{
"id": "jvasp-57559",
"created_at": "2022-09-04T14:37:18.783449Z",
"updated_at": "2022-09-04T14:37:18.783475Z",
"structure_string": "Pr6 Cu2 Sn2 S14\n1.0\n5.119045 -8.866447 -0.000000\n5.119045 8.866447 -0.000000\n-0.000000 -0.000000 6.075723\nPr Cu Sn S\n6 2 2 14\ndirect\n0.779058 0.642686 0.261773 Pr\n0.863629 0.220943 0.261773 Pr\n0.136371 0.779058 0.761773 Pr\n0.357314 0.136371 0.261773 Pr\n0.642687 0.863630 0.761773 Pr\n0.220943 0.357314 0.761773 Pr\n0.000000 0.000000 0.715461 Cu\n0.000000 0.000000 0.215462 Cu\n0.666668 0.333333 0.835190 Sn\n0.333333 0.666668 0.335190 Sn\n0.087604 0.515562 0.505419 S\n0.155397 0.254800 0.229870 S\n0.333333 0.666668 0.944362 S\n0.900597 0.155397 0.729869 S\n0.745201 0.900598 0.229870 S\n0.254800 0.099403 0.729869 S\n0.572042 0.087604 0.005420 S\n0.844604 0.745201 0.729869 S\n0.666668 0.333333 0.444362 S\n0.484439 0.572042 0.505419 S\n0.427959 0.912397 0.505419 S\n0.099403 0.844604 0.229870 S\n0.912397 0.484439 0.005420 S\n0.515562 0.427959 0.005420 S\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Pr",
"Cu",
"Sn",
"S"
],
"chemical_system": "Cu-Pr-S-Sn",
"density": 4.994527053648275,
"density_atomic": 0.04351557342029543,
"volume": 551.5266860485981,
"volume_molar": 13.839047234504108,
"formula_full": "Pr6 Cu2 Sn2 S14",
"formula_reduced": "Pr3CuSnS7",
"formula_anonymous": "ABC3D7",
"energy_above_hull": 1.7316909750000002,
"spacegroup": 173
}
]
}