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{
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"structure_string": "K4 Fe4 Br12\n1.0\n3.976757 -0.000000 0.000000\n0.000000 9.135649 0.000000\n0.000000 0.000000 14.866946\nK Fe Br\n4 4 12\ndirect\n0.250000 0.935784 0.327497 K\n0.750001 0.064216 0.672503 K\n0.250000 0.435784 0.172503 K\n0.750001 0.564216 0.827497 K\n0.250000 0.659887 0.554511 Fe\n0.750001 0.340113 0.445489 Fe\n0.250000 0.159887 0.945489 Fe\n0.750001 0.840114 0.054511 Fe\n0.250000 0.023992 0.101798 Br\n0.750001 0.976008 0.898202 Br\n0.250000 0.674301 0.994791 Br\n0.750001 0.325699 0.005209 Br\n0.250000 0.174301 0.505210 Br\n0.250000 0.278407 0.792409 Br\n0.250000 0.778407 0.707591 Br\n0.750001 0.221593 0.292409 Br\n0.750001 0.476008 0.601798 Br\n0.750001 0.721593 0.207591 Br\n0.750001 0.825699 0.494791 Br\n0.250000 0.523992 0.398202 Br\n",
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{
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"structure_string": "Bi4 Pt4 O14\n1.0\n6.433538 0.000000 3.714405\n2.144512 6.065597 3.714405\n-0.000000 -0.000000 7.428810\nBi Pt O\n4 4 14\ndirect\n0.500000 0.500000 0.499999 Bi\n-0.000000 0.500000 0.500000 Bi\n0.500000 -0.000000 0.500000 Bi\n0.500000 0.500000 -0.000001 Bi\n0.000000 0.000000 0.000000 Pt\n0.000000 0.000000 0.500000 Pt\n0.500000 -0.000000 -0.000000 Pt\n-0.000000 0.500000 -0.000000 Pt\n0.082316 0.667684 0.082315 O\n0.667684 0.082316 0.667684 O\n0.667684 0.082316 0.082315 O\n0.625000 0.625000 0.624999 O\n0.917684 0.332316 0.332315 O\n0.332315 0.917685 0.332315 O\n0.332316 0.332316 0.917684 O\n0.917684 0.917685 0.332315 O\n0.917684 0.332316 0.917683 O\n0.082316 0.667684 0.667684 O\n0.332315 0.917685 0.917683 O\n0.375000 0.375000 0.374999 O\n0.667684 0.667684 0.082315 O\n0.082316 0.082316 0.667684 O\n",
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{
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"created_at": "2022-09-04T14:36:57.374747Z",
"updated_at": "2022-09-04T14:36:57.374771Z",
"structure_string": "Na4 Br4 O12\n1.0\n6.684051 0.000000 -0.000000\n0.000000 6.684051 -0.000000\n0.000000 -0.000000 6.684051\nNa Br O\n4 4 12\ndirect\n0.077669 0.077669 0.077669 Na\n0.422331 0.922330 0.577669 Na\n0.577669 0.422331 0.922330 Na\n0.922330 0.577669 0.422331 Na\n0.402969 0.402969 0.402969 Br\n0.097031 0.597031 0.902969 Br\n0.902969 0.097031 0.597031 Br\n0.597031 0.902969 0.097031 Br\n0.506665 0.282991 0.599967 O\n0.282991 0.599967 0.506665 O\n0.006665 0.217009 0.400033 O\n0.400033 0.006665 0.217009 O\n0.993335 0.717009 0.099967 O\n0.717009 0.099967 0.993335 O\n0.099967 0.993335 0.717009 O\n0.782991 0.900033 0.493335 O\n0.599967 0.506665 0.282991 O\n0.217009 0.400033 0.006665 O\n0.493335 0.782991 0.900033 O\n0.900033 0.493335 0.782991 O\n",
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{
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"structure_string": "Bi4 P4 O16\n1.0\n0.000000 6.627068 -0.088282\n6.763853 0.000000 0.000000\n0.000000 -5.103089 -7.095070\nBi P O\n4 4 16\ndirect\n0.702108 0.615602 0.263461 Bi\n0.297892 0.115603 0.236539 Bi\n0.297892 0.384397 0.736539 Bi\n0.702108 0.884397 0.763461 Bi\n0.095144 0.637649 0.221917 P\n0.904856 0.137650 0.278082 P\n0.904856 0.362350 0.778082 P\n0.095144 0.862350 0.721917 P\n0.949024 0.179036 0.904873 O\n0.050976 0.679036 0.595127 O\n0.230182 0.469565 0.195072 O\n0.769818 0.969564 0.304928 O\n0.769818 0.530435 0.804928 O\n0.230182 0.030435 0.695072 O\n0.515127 0.812222 0.438704 O\n0.298643 0.775180 0.934255 O\n0.484873 0.187778 0.561296 O\n0.515127 0.687777 0.938704 O\n0.949024 0.320963 0.404873 O\n0.701357 0.275180 0.565745 O\n0.701357 0.224819 0.065745 O\n0.298643 0.724819 0.434255 O\n0.484873 0.312222 0.061296 O\n0.050976 0.820963 0.095127 O\n",
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{
"id": "jvasp-55638",
"created_at": "2022-09-04T14:37:18.106859Z",
"updated_at": "2022-09-04T14:37:18.106881Z",
"structure_string": "B8 Cl16\n1.0\n6.144642 -0.000000 0.000000\n0.000000 7.563560 0.000000\n0.000000 0.000000 11.823528\nB Cl\n8 16\ndirect\n0.384695 0.057925 0.515260 B\n0.884694 0.442075 0.484740 B\n0.615305 0.557925 0.984740 B\n0.115305 0.942075 0.015260 B\n0.615305 0.942075 0.484740 B\n0.115305 0.557925 0.515260 B\n0.384695 0.442075 0.015260 B\n0.884694 0.057925 0.984740 B\n0.240049 0.686750 0.409392 Cl\n0.740049 0.813250 0.590608 Cl\n0.240049 0.813250 0.909393 Cl\n0.740049 0.686750 0.090608 Cl\n0.759950 0.313250 0.590608 Cl\n0.259950 0.186750 0.409392 Cl\n0.264979 0.049521 0.648835 Cl\n0.735021 0.950479 0.351165 Cl\n0.735021 0.549521 0.851165 Cl\n0.235021 0.950479 0.148835 Cl\n0.259950 0.313250 0.909393 Cl\n0.235021 0.549521 0.648835 Cl\n0.264979 0.450479 0.148835 Cl\n0.764979 0.049521 0.851165 Cl\n0.764979 0.450479 0.351165 Cl\n0.759950 0.186750 0.090608 Cl\n",
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{
"id": "jvasp-55635",
"created_at": "2022-09-04T14:37:13.350041Z",
"updated_at": "2022-09-04T14:37:13.350106Z",
"structure_string": "U3 Cl18\n1.0\n5.437457 -9.417952 0.000000\n5.437457 9.417952 -0.000000\n-0.000000 0.000000 5.945081\nU Cl\n3 18\ndirect\n0.666667 0.333333 0.516290 U\n0.333333 0.666667 0.483710 U\n0.000000 0.000000 0.000000 U\n0.773673 0.547348 0.275270 Cl\n0.559732 0.119464 0.757559 Cl\n0.880536 0.440268 0.757559 Cl\n0.559732 0.440268 0.757559 Cl\n0.440268 0.559732 0.242441 Cl\n0.119464 0.559732 0.242441 Cl\n0.440268 0.880536 0.242441 Cl\n0.892836 0.785671 0.760035 Cl\n0.214329 0.107164 0.760035 Cl\n0.892836 0.107165 0.760035 Cl\n0.107165 0.892836 0.239965 Cl\n0.785671 0.892836 0.239965 Cl\n0.107164 0.214329 0.239965 Cl\n0.226327 0.773673 0.724730 Cl\n0.547348 0.773673 0.724730 Cl\n0.226327 0.452653 0.724730 Cl\n0.452653 0.226327 0.275270 Cl\n0.773673 0.226327 0.275270 Cl\n",
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"structure_string": "P4 Cl20\n1.0\n8.981944 -0.000000 -0.000000\n0.000000 8.981944 -0.000000\n0.000000 0.000000 7.635596\nP Cl\n4 20\ndirect\n0.500000 0.500000 0.000000 P\n0.000000 0.000000 0.000000 P\n0.500000 0.000000 0.613835 P\n-0.000000 0.500000 0.386166 P\n0.921030 0.728224 0.391403 Cl\n0.771776 0.421030 0.391403 Cl\n0.271776 0.921030 0.608598 Cl\n0.421030 0.228224 0.608598 Cl\n0.578969 0.771776 0.608598 Cl\n0.728224 0.078970 0.608598 Cl\n-0.000000 0.500000 0.678290 Cl\n0.500000 0.000000 0.321710 Cl\n-0.000000 0.500000 0.103721 Cl\n0.328421 0.551037 0.852432 Cl\n0.078970 0.271776 0.391403 Cl\n0.051037 0.171578 0.852432 Cl\n0.948963 0.828421 0.852432 Cl\n0.671578 0.448963 0.852432 Cl\n0.171578 0.948963 0.147569 Cl\n0.448963 0.328421 0.147569 Cl\n0.551037 0.671578 0.147569 Cl\n0.828421 0.051037 0.147569 Cl\n0.500000 0.000000 0.896280 Cl\n0.228224 0.578969 0.391403 Cl\n",
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"structure_string": "Bi8 O12\n1.0\n7.871271 0.000000 0.000000\n0.000000 7.871271 0.000000\n0.000000 -0.000000 5.617330\nBi O\n8 12\ndirect\n0.757687 0.478612 0.767936 Bi\n0.242312 0.521388 0.767936 Bi\n0.478612 0.242312 0.232064 Bi\n0.521388 0.757687 0.232064 Bi\n0.978612 0.257687 0.267936 Bi\n0.742312 0.978612 0.732064 Bi\n0.257687 0.021388 0.732064 Bi\n0.021388 0.742312 0.267936 Bi\n0.210892 0.187818 0.035512 O\n0.187818 0.789108 0.964488 O\n0.687818 0.710892 0.535512 O\n0.312182 0.289108 0.535512 O\n0.289108 0.687818 0.464488 O\n0.500000 0.000000 0.408096 O\n0.000000 0.500000 0.091904 O\n0.500000 0.000000 0.908096 O\n0.789108 0.812182 0.035512 O\n0.000000 0.500000 0.591904 O\n0.710892 0.312182 0.464488 O\n0.812182 0.210892 0.964488 O\n",
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"created_at": "2022-09-04T14:37:14.835289Z",
"updated_at": "2022-09-04T14:37:14.835313Z",
"structure_string": "Sr8 B4 N8 Cl4\n1.0\n4.161049 -0.000000 0.000000\n-0.000000 9.268974 0.000000\n0.000000 0.000000 12.428391\nSr B N Cl\n8 4 8 4\ndirect\n0.250000 0.882013 0.587069 Sr\n0.250000 0.617986 0.087069 Sr\n0.750000 0.382014 0.912931 Sr\n0.750000 0.117986 0.412931 Sr\n0.750000 0.942194 0.829958 Sr\n0.250000 0.057806 0.170042 Sr\n0.250000 0.442194 0.670042 Sr\n0.750000 0.557805 0.329958 Sr\n0.250000 0.828243 0.333969 B\n0.750000 0.171756 0.666031 B\n0.750000 0.328244 0.166031 B\n0.250000 0.671756 0.833969 B\n0.750000 0.301130 0.714074 N\n0.250000 0.698870 0.285926 N\n0.250000 0.801129 0.785926 N\n0.750000 0.462225 0.122904 N\n0.750000 0.037775 0.622904 N\n0.250000 0.962224 0.377096 N\n0.250000 0.537775 0.877096 N\n0.750000 0.198870 0.214074 N\n0.250000 0.145109 0.937721 Cl\n0.750000 0.854890 0.062279 Cl\n0.250000 0.354891 0.437721 Cl\n0.750000 0.645109 0.562279 Cl\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Sr",
"B",
"N",
"Cl"
],
"chemical_system": "B-Cl-N-Sr",
"density": 3.4574867416531005,
"density_atomic": 0.050068184041507764,
"volume": 479.34632460612926,
"volume_molar": 12.027879331528174,
"formula_full": "Sr8 B4 N8 Cl4",
"formula_reduced": "Sr2BN2Cl",
"formula_anonymous": "ABC2D2",
"energy_above_hull": 2.2656142951388887,
"spacegroup": 62
}
]
}