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{
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"updated_at": "2022-09-04T14:37:16.290303Z",
"structure_string": "Te2 Mo2 W2 Se4 S2\n1.0\n3.361890 0.000000 0.000000\n-1.680945 2.911271 -0.000006\n-0.000003 -0.000176 39.181856\nTe Mo W Se S\n2 2 2 4 2\ndirect\n0.333403 0.666803 0.330115 Te\n0.333349 0.666696 0.233152 Te\n0.333266 0.666529 0.093195 Mo\n0.666702 0.333405 0.281612 Mo\n0.333367 0.666730 0.470583 W\n0.666662 0.333323 0.657473 W\n0.666583 0.333164 0.051240 Se\n0.666633 0.333263 0.427873 Se\n0.666633 0.333265 0.135607 Se\n0.666710 0.333418 0.513218 Se\n0.333381 0.666760 0.696064 S\n0.333319 0.666635 0.618614 S\n",
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{
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"structure_string": "K2 Rb1 Ce1 Cl6\n1.0\n7.062406 0.000000 4.077482\n2.354135 6.658500 4.077482\n-0.000000 -0.000000 8.154963\nK Rb Ce Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.749999 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Ce\n0.763490 0.236511 0.236509 Cl\n0.236511 0.236510 0.763489 Cl\n0.236510 0.763489 0.763489 Cl\n0.236510 0.763489 0.236511 Cl\n0.763490 0.236510 0.763489 Cl\n0.763490 0.763489 0.236509 Cl\n",
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{
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"structure_string": "H24 C16 O8\n1.0\n5.073944 -0.057272 0.587773\n0.834787 5.786277 0.908845\n0.263129 -0.055492 13.061668\nH C O\n24 16 8\ndirect\n0.920553 0.268231 0.902384 H\n0.909297 0.825909 0.523368 H\n0.639755 0.613125 0.940226 H\n0.360245 0.386877 0.059774 H\n0.721930 0.969618 0.359938 H\n0.278070 0.030383 0.640062 H\n0.501620 0.541245 0.315357 H\n0.498380 0.458756 0.684643 H\n0.715585 0.544024 0.410291 H\n0.284415 0.455977 0.589709 H\n0.353356 0.928459 0.198962 H\n0.646644 0.071542 0.801039 H\n0.090703 0.174092 0.476633 H\n0.563818 0.810833 0.769075 H\n0.436182 0.189168 0.230925 H\n0.268630 0.923201 0.927567 H\n0.731370 0.076801 0.072433 H\n0.083453 0.928461 0.822397 H\n0.079447 0.731770 0.097616 H\n0.918923 0.355146 0.719141 H\n0.081077 0.644855 0.280859 H\n0.038305 0.592416 0.755436 H\n-0.038304 0.407585 0.244565 H\n0.916547 0.071541 0.177603 H\n0.320112 0.928234 0.411020 C\n0.679888 0.071767 0.588980 C\n0.566557 0.883316 0.335684 C\n0.433443 0.116685 0.664316 C\n0.664446 0.626881 0.332879 C\n0.335554 0.373120 0.667121 C\n0.510189 0.006760 0.226385 C\n0.489810 0.993241 0.773615 C\n0.090708 0.407338 0.748208 C\n0.764982 -0.013539 0.150707 C\n0.235017 0.013539 0.849293 C\n0.881289 0.731671 0.143132 C\n0.118711 0.268330 0.856869 C\n0.711242 0.633230 0.079953 C\n0.288757 0.366772 0.920047 C\n0.909292 0.592663 0.251792 C\n0.825319 0.221618 0.550635 O\n0.467760 0.485144 0.880388 O\n0.532240 0.514857 0.119612 O\n0.239475 0.309956 0.022523 O\n0.760524 0.690046 0.977477 O\n0.733068 0.854129 0.571021 O\n0.266932 0.145872 0.428979 O\n0.174680 0.778383 0.449365 O\n",
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"structure_string": "Rb2 Be6 Zn2 F18\n1.0\n3.366955 -5.831736 -0.000000\n3.366955 5.831736 -0.000000\n0.000000 0.000000 9.762434\nRb Be Zn F\n2 6 2 18\ndirect\n0.666666 0.333332 0.500000 Rb\n0.666666 0.333332 0.000000 Rb\n0.212377 0.277023 0.750000 Be\n0.212376 0.935353 0.250000 Be\n0.722975 0.787622 0.250000 Be\n0.064646 0.277023 0.250000 Be\n0.064645 0.787622 0.750000 Be\n0.722975 0.935353 0.750000 Be\n0.333332 0.666666 0.000000 Zn\n0.333332 0.666666 0.500000 Zn\n0.084757 0.414407 0.118679 F\n0.585591 0.915242 0.881321 F\n0.084757 0.670349 0.881321 F\n0.084757 0.670349 0.618679 F\n0.585591 0.915242 0.618679 F\n0.329650 0.414407 0.881321 F\n0.242115 0.187001 0.250000 F\n0.944887 0.757884 0.250000 F\n0.329650 0.414407 0.618679 F\n0.812997 0.757884 0.750000 F\n0.944887 0.187001 0.750000 F\n0.242115 0.055112 0.750000 F\n0.585591 0.670349 0.118679 F\n0.329649 0.915242 0.381321 F\n0.585591 0.670349 0.381321 F\n0.084757 0.414407 0.381321 F\n0.812998 0.055111 0.250000 F\n0.329649 0.915242 0.118679 F\n",
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"created_at": "2022-09-04T14:37:40.111991Z",
"updated_at": "2022-09-04T14:37:40.112017Z",
"structure_string": "P10 Au7 I1\n1.0\n3.139706 -5.438130 -0.000000\n3.139706 5.438130 -0.000000\n-0.000000 0.000000 11.224188\nP Au I\n10 7 1\ndirect\n0.000000 0.374662 0.198708 P\n0.374662 0.374662 0.801292 P\n0.333334 0.666668 0.707556 P\n0.625339 0.000000 0.801292 P\n0.625339 0.625339 0.198708 P\n0.333334 0.666668 0.292445 P\n0.374662 0.000000 0.198708 P\n0.000000 0.625339 0.801292 P\n0.666668 0.333334 0.707556 P\n0.666668 0.333334 0.292445 P\n0.500001 0.500001 0.000000 Au\n0.000000 0.000000 0.777777 Au\n0.500000 0.000000 0.000000 Au\n0.666668 0.333334 0.500000 Au\n0.000000 0.000000 0.222223 Au\n0.000000 0.500000 0.000000 Au\n0.333334 0.666668 0.500000 Au\n0.000000 0.000000 0.500000 I\n",
"nsites": 18,
"nelements": 3,
"elements": [
"P",
"Au",
"I"
],
"chemical_system": "Au-I-P",
"density": 7.865020585224113,
"density_atomic": 0.04696226219194161,
"volume": 383.286476414432,
"volume_molar": 12.82336173540072,
"formula_full": "P10 Au7 I1",
"formula_reduced": "P10Au7I",
"formula_anonymous": "AB7C10",
"energy_above_hull": 2.258146903611112,
"spacegroup": 162
}
]
}