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"structure_string": "Th4 Cr4 S12\n1.0\n6.223356 -0.000000 0.000000\n0.000000 7.353811 0.000000\n0.000000 -0.000000 8.969419\nTh Cr S\n4 4 12\ndirect\n0.450561 0.884753 0.250000 Th\n0.049440 0.384753 0.250000 Th\n0.549440 0.115247 0.750000 Th\n0.950561 0.615247 0.750000 Th\n0.500000 0.500000 -0.000000 Cr\n0.000000 0.000000 0.500000 Cr\n0.500000 0.500000 0.500000 Cr\n0.000000 0.000000 0.000000 Cr\n0.171419 0.675501 0.054894 S\n0.328581 0.175501 0.445106 S\n0.171419 0.675501 0.445106 S\n0.328581 0.175501 0.054894 S\n0.828581 0.324499 0.945106 S\n0.868805 0.034883 0.250000 S\n0.131195 0.965117 0.750000 S\n0.368805 0.465117 0.750000 S\n0.671420 0.824499 0.945106 S\n0.631196 0.534883 0.250000 S\n0.671420 0.824499 0.554894 S\n0.828581 0.324499 0.554894 S\n",
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"structure_string": "Na4 Mn2 P2 H2 O6 F8\n1.0\n5.688523 0.020959 -0.000322\n-2.200068 6.629143 0.000890\n0.000282 -0.000960 7.739066\nNa Mn P H O F\n4 2 2 2 6 8\ndirect\n0.500005 -0.000001 0.499999 Na\n0.499993 0.000001 -0.000001 Na\n0.480478 0.471780 0.749986 Na\n0.519519 0.528219 0.250007 Na\n0.000004 0.500002 0.000000 Mn\n-0.000004 0.499998 0.500000 Mn\n0.950176 0.881638 0.749998 P\n0.049824 0.118364 0.250007 P\n0.901991 0.185430 0.750002 H\n0.098006 0.814569 0.250003 H\n0.915493 0.766108 0.915823 O\n0.084513 0.233894 0.415833 O\n0.084530 0.233906 0.084187 O\n0.204352 0.965146 0.250009 O\n0.795647 0.034854 0.749998 O\n0.915464 0.766093 0.584178 O\n0.372599 0.662801 0.492864 F\n0.055605 0.391401 0.750002 F\n0.944392 0.608598 0.250000 F\n0.235000 0.031342 0.749990 F\n0.764998 0.968658 0.249996 F\n0.627392 0.337196 0.507130 F\n0.372606 0.662806 0.007161 F\n0.627403 0.337196 0.992833 F\n",
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{
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"structure_string": "Zr2 S4 O18\n1.0\n5.123025 0.055079 0.331976\n-2.180600 6.731249 -2.164122\n-0.085619 -0.257465 9.257735\nZr S O\n2 4 18\ndirect\n0.207483 0.882598 0.722808 Zr\n0.792519 0.117403 0.277194 Zr\n0.815563 0.163854 0.912318 S\n0.184439 0.836147 0.087683 S\n0.316518 0.264735 0.552472 S\n0.683483 0.735266 0.447530 S\n0.437618 0.867340 0.177640 O\n0.562384 0.132661 0.822361 O\n0.721331 0.175565 0.072974 O\n0.278670 0.824436 0.927027 O\n0.529162 0.197533 0.451117 O\n0.470839 0.802468 0.548884 O\n0.105118 0.278006 0.455508 O\n0.894884 0.721995 0.544493 O\n0.555589 0.538546 0.337471 O\n0.186180 0.109022 0.624116 O\n0.889533 -0.030321 0.851498 O\n0.444413 0.461455 0.662530 O\n-0.037517 0.668236 0.092325 O\n0.037517 0.331765 0.907676 O\n-0.075567 0.429859 0.290781 O\n0.075567 0.570142 0.709220 O\n0.813821 0.890979 0.375885 O\n0.110468 0.030322 0.148503 O\n",
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"structure_string": "Ba4 Lu8 Se16\n1.0\n4.125758 -0.000000 0.000000\n0.000000 12.693920 0.000000\n-0.000000 -0.000000 14.939488\nBa Lu Se\n4 8 16\ndirect\n0.250000 0.760379 0.333834 Ba\n0.250000 0.260379 0.166166 Ba\n0.750000 0.239621 0.666166 Ba\n0.750000 0.739621 0.833834 Ba\n0.750000 0.079539 0.400955 Lu\n0.750000 0.579539 0.099045 Lu\n0.250000 0.420461 0.900955 Lu\n0.250000 0.920461 0.599045 Lu\n0.750000 0.561818 0.608718 Lu\n0.250000 0.938182 0.108718 Lu\n0.250000 0.438182 0.391282 Lu\n0.750000 0.061818 0.891282 Lu\n0.250000 0.525526 0.216583 Se\n0.250000 0.914493 0.924260 Se\n0.250000 0.414493 0.575740 Se\n0.750000 0.974474 0.716583 Se\n0.750000 0.474474 0.783417 Se\n0.250000 0.025526 0.283417 Se\n0.750000 0.376293 0.024900 Se\n0.250000 0.705465 0.656970 Se\n0.250000 0.623707 0.975100 Se\n0.250000 0.123707 0.524900 Se\n0.750000 0.294535 0.343030 Se\n0.750000 0.794535 0.156970 Se\n0.750000 0.585507 0.424260 Se\n0.250000 0.205465 0.843030 Se\n0.750000 0.876293 0.475100 Se\n0.750000 0.085507 0.075740 Se\n",
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"structure_string": "Te12 Rh2 Br6\n1.0\n8.736720 0.089053 -2.855844\n-3.962490 7.786969 -2.855844\n0.053981 0.089053 9.191475\nTe Rh Br\n12 2 6\ndirect\n0.922519 0.169786 0.192802 Te\n0.330213 0.577481 0.307198 Te\n0.577481 0.307198 0.330213 Te\n0.830213 0.807198 0.077482 Te\n0.807198 0.077480 0.830213 Te\n0.077481 0.830213 0.807198 Te\n0.307198 0.330213 0.577481 Te\n0.422519 0.692802 0.669787 Te\n0.692802 0.669787 0.422519 Te\n0.169787 0.192801 0.922518 Te\n0.192802 0.922519 0.169787 Te\n0.669787 0.422518 0.692802 Te\n0.250000 0.250000 0.250000 Rh\n0.750000 0.750000 0.750000 Rh\n0.478384 0.750000 0.021617 Br\n0.978384 0.521616 0.250000 Br\n0.250000 0.978384 0.521616 Br\n0.521616 0.249999 0.978384 Br\n0.750000 0.021616 0.478384 Br\n0.021616 0.478384 0.750000 Br\n",
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"created_at": "2022-09-04T14:38:53.795992Z",
"updated_at": "2022-09-04T14:38:53.796017Z",
"structure_string": "Rb4 Cu4 Te4 S12\n1.0\n10.570131 0.000000 0.000000\n-0.000000 7.103955 2.022549\n-0.000000 0.003138 8.083214\nRb Cu Te S\n4 4 4 12\ndirect\n0.239847 0.474456 0.883383 Rb\n0.760153 0.525545 0.116617 Rb\n0.739847 0.525545 0.616616 Rb\n0.260153 0.474456 0.383383 Rb\n0.249507 0.914661 0.520336 Cu\n0.750493 0.085340 0.479663 Cu\n0.749507 0.085340 0.979663 Cu\n0.250493 0.914661 0.020336 Cu\n0.999171 0.063928 0.732935 Te\n0.000828 0.936073 0.267064 Te\n0.499171 0.936074 0.767064 Te\n0.500828 0.063927 0.232936 Te\n0.938116 0.263260 0.914804 S\n0.060201 0.738542 0.548604 S\n0.939799 0.261459 0.451395 S\n0.560201 0.261459 0.951395 S\n0.439799 0.738542 0.048605 S\n0.729921 0.892978 0.776180 S\n0.270079 0.107023 0.223819 S\n0.229921 0.107023 0.723819 S\n0.770079 0.892978 0.276181 S\n0.438116 0.736741 0.585195 S\n0.561884 0.263260 0.414805 S\n0.061884 0.736741 0.085195 S\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Rb",
"Cu",
"Te",
"S"
],
"chemical_system": "Cu-Rb-S-Te",
"density": 4.080173206166361,
"density_atomic": 0.03954527475940322,
"volume": 606.8993108789361,
"volume_molar": 15.228471155249803,
"formula_full": "Rb4 Cu4 Te4 S12",
"formula_reduced": "RbCuTeS3",
"formula_anonymous": "ABCD3",
"energy_above_hull": 0.8821930361111112,
"spacegroup": 14
}
]
}