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{
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"structure_string": "Tb4 B12 O24\n1.0\n6.097002 -0.000216 0.000000\n-0.005394 7.802130 0.000000\n0.000000 0.000000 8.324985\nTb B O\n4 12 24\ndirect\n0.491537 0.249954 0.499090 Tb\n0.508463 0.750046 0.500911 Tb\n0.008463 0.750046 0.999090 Tb\n0.991537 0.249953 0.000911 Tb\n0.118987 0.506105 0.315232 B\n0.118772 0.994847 0.684817 B\n0.988983 0.249985 0.499474 B\n0.381228 0.005152 0.184817 B\n0.381014 0.493895 0.815233 B\n0.488983 0.249985 0.000526 B\n0.618987 0.506105 0.184768 B\n0.618772 0.994847 0.815184 B\n0.511017 0.750014 0.999475 B\n0.011017 0.750015 0.500526 B\n0.881013 0.493895 0.684768 B\n0.881228 0.005152 0.315183 B\n0.062894 0.007110 0.839972 O\n0.436660 0.505225 0.659963 O\n0.563340 0.494775 0.340038 O\n0.839597 0.333100 0.614558 O\n0.660403 0.666899 0.114557 O\n0.063340 0.494775 0.159963 O\n0.142379 0.364832 0.416448 O\n0.857621 0.635167 0.583552 O\n0.936660 0.505224 0.840038 O\n0.437107 0.992890 0.339972 O\n0.357798 0.864901 0.082390 O\n0.160172 0.833296 0.616038 O\n0.339597 0.333101 0.885443 O\n0.339829 0.166704 0.116038 O\n0.839828 0.166704 0.383962 O\n0.160404 0.666899 0.385443 O\n0.660172 0.833296 0.883963 O\n0.642379 0.364832 0.083552 O\n0.642202 0.135099 0.917611 O\n0.357622 0.635168 0.916449 O\n0.857798 0.864900 0.417610 O\n0.937107 0.992890 0.160029 O\n0.142202 0.135099 0.582390 O\n0.562894 0.007109 0.660029 O\n",
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"structure_string": "Rb3 In1 Br6\n1.0\n7.138301 0.000000 4.121300\n2.379433 6.730055 4.121300\n0.000000 0.000000 8.242600\nRb In Br\n3 1 6\ndirect\n0.750000 0.749999 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 In\n0.770014 0.229985 0.229986 Br\n0.229986 0.229985 0.770015 Br\n0.229985 0.770014 0.770015 Br\n0.229985 0.770014 0.229986 Br\n0.770014 0.229985 0.770015 Br\n0.770014 0.770014 0.229986 Br\n",
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{
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"created_at": "2022-09-04T14:36:59.650698Z",
"updated_at": "2022-09-04T14:36:59.650721Z",
"structure_string": "H14 C18 S4 N2\n1.0\n5.757576 0.006454 -0.289023\n-0.221764 8.120325 -2.281689\n-0.019387 -0.122605 8.503883\nH C S N\n14 18 4 2\ndirect\n0.866602 0.891728 0.611611 H\n0.555417 0.928102 0.454733 H\n0.948948 0.018436 0.892298 H\n0.088349 0.128146 0.773185 H\n0.934309 0.966121 0.313043 H\n0.067438 0.499862 0.694735 H\n0.323794 0.511970 0.951228 H\n0.443082 0.057642 0.339078 H\n0.341673 0.774236 0.204727 H\n0.359802 0.891372 0.902493 H\n0.608760 0.386675 0.325171 H\n0.851401 0.646216 0.339716 H\n0.574643 0.133864 0.060436 H\n0.032822 0.235568 0.442910 H\n0.483005 0.739537 0.123202 C\n0.604424 0.026226 0.398281 C\n0.700591 0.176618 0.526539 C\n0.732236 0.432270 0.767136 C\n0.695773 0.822754 0.147836 C\n0.678269 0.567138 0.905717 C\n0.921942 0.411382 0.671153 C\n0.903154 0.266931 0.534569 C\n0.475102 0.595537 0.986533 C\n0.199187 0.583161 0.407145 C\n0.213088 0.193193 0.025835 C\n0.246692 0.437343 0.277962 C\n0.214417 0.818572 0.667880 C\n0.449832 0.351447 0.247347 C\n0.430740 0.213740 0.104082 C\n0.009467 0.809552 0.573263 C\n0.001812 0.676140 0.426956 C\n0.120276 0.068404 0.871906 C\n0.401898 0.662869 0.573356 S\n0.029415 0.344940 0.127884 S\n0.884219 0.726065 -0.002473 S\n0.533511 0.266841 0.690559 S\n0.283539 0.936348 0.813213 N\n0.766178 0.965726 0.268951 N\n",
"nsites": 38,
"nelements": 4,
"elements": [
"H",
"C",
"S",
"N"
],
"chemical_system": "C-H-N-S",
"density": 1.6212975704464585,
"density_atomic": 0.09597564509115099,
"volume": 395.93378053265747,
"volume_molar": 6.274655152648976,
"formula_full": "H14 C18 S4 N2",
"formula_reduced": "H7C9S2N",
"formula_anonymous": "AB2C7D9",
"energy_above_hull": 5.395467539473684,
"spacegroup": 1
}
]
}