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{
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"structure_string": "La2 I2 O2\n1.0\n4.162832 -0.000000 0.000000\n-0.000000 4.162832 -0.000000\n0.000000 0.000000 9.171754\nLa I O\n2 2 2\ndirect\n0.750000 0.750000 0.869962 La\n0.250000 0.250000 0.130037 La\n0.250000 0.250000 0.665162 I\n0.750000 0.750000 0.334838 I\n0.750000 0.250000 0.000000 O\n0.250000 0.750000 0.000000 O\n",
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"structure_string": "C16 O24 F16\n1.0\n6.280586 0.000000 0.000000\n0.000000 6.818227 0.000000\n0.000000 0.000000 15.832290\nC O F\n16 24 16\ndirect\n0.736516 0.556662 0.604524 C\n0.279249 0.451011 0.266477 C\n0.779249 0.048989 0.733523 C\n0.220752 0.548990 0.766477 C\n0.611816 0.468011 0.334677 C\n0.111815 0.031989 0.665323 C\n0.388185 0.968011 0.165323 C\n0.888185 0.531989 0.834677 C\n0.720752 0.951011 0.233523 C\n0.938895 0.073312 0.970046 C\n0.561106 0.926688 0.470046 C\n0.061105 0.573312 0.529954 C\n0.763485 0.443339 0.104524 C\n0.263485 0.056661 0.895476 C\n0.236516 0.943339 0.395476 C\n0.438895 0.426688 0.029954 C\n0.247205 0.796565 0.355136 O\n0.747205 0.703436 0.644864 O\n0.408194 0.397623 0.332742 O\n0.908194 0.102377 0.667258 O\n0.591807 0.897624 0.167258 O\n0.111452 0.967342 0.944643 O\n0.611453 0.532658 0.055357 O\n0.388548 0.032658 0.444643 O\n0.888548 0.467342 0.555357 O\n0.252795 0.203435 0.855136 O\n0.091807 0.602377 0.832742 O\n0.752796 0.296565 0.144864 O\n0.097022 0.744335 0.537161 O\n0.597022 0.755666 0.462839 O\n0.324595 0.527986 0.201505 O\n0.824595 0.972015 0.798495 O\n0.175406 0.472015 0.701505 O\n0.695957 0.586199 0.290687 O\n0.675406 0.027985 0.298495 O\n0.304043 0.086199 0.209313 O\n0.804044 0.413801 0.790687 O\n0.402978 0.255665 0.037161 O\n0.902979 0.244335 0.962839 O\n0.195957 0.913802 0.709313 O\n0.793486 0.622886 0.899660 F\n0.916295 0.895088 0.211140 F\n0.416294 0.604913 0.788860 F\n0.706514 0.377115 0.399660 F\n0.206514 0.122885 0.600340 F\n0.293486 0.877115 0.100340 F\n0.311683 0.553408 0.989786 F\n0.433487 0.939050 0.899247 F\n0.688318 0.053408 0.510214 F\n0.188318 0.446593 0.489786 F\n0.933487 0.560951 0.100753 F\n0.583706 0.104912 0.711140 F\n0.066514 0.060950 0.399247 F\n0.566514 0.439050 0.600753 F\n0.811683 0.946593 0.010214 F\n0.083706 0.395088 0.288860 F\n",
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"created_at": "2022-09-04T14:36:00.667111Z",
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"structure_string": "La4 As4 O16\n1.0\n6.830676 -0.013089 0.000000\n-1.785298 6.827522 0.000000\n0.000000 0.000000 7.253919\nLa As O\n4 4 16\ndirect\n0.400886 0.218501 0.153314 La\n0.599115 0.781499 0.846686 La\n0.900886 0.718501 0.346686 La\n0.099115 0.281499 0.653314 La\n0.886054 0.196690 0.163056 As\n0.613946 0.303310 0.663056 As\n0.113946 0.803310 0.836944 As\n0.386054 0.696690 0.336944 As\n0.570974 0.747041 0.503898 O\n0.929026 0.752958 0.003898 O\n0.429026 0.252958 0.496102 O\n0.070974 0.247042 0.996102 O\n0.171299 0.515949 0.390290 O\n0.723899 0.116705 0.713811 O\n0.776102 0.383295 0.213811 O\n0.003679 0.108527 0.342545 O\n0.496321 0.391473 0.842545 O\n0.996321 0.891473 0.657456 O\n0.503679 0.608526 0.157456 O\n0.671300 0.015950 0.109710 O\n0.828701 0.484050 0.609711 O\n0.328700 0.984050 0.890290 O\n0.223898 0.616705 0.786189 O\n0.276101 0.883294 0.286189 O\n",
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{
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"created_at": "2022-09-04T14:35:41.862993Z",
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"structure_string": "Ce3 Si8 Ni2\n1.0\n4.086275 0.000000 -0.643110\n0.000000 4.238032 0.000000\n-0.028258 0.000000 13.123958\nCe Si Ni\n3 8 2\ndirect\n0.000000 0.000000 0.000000 Ce\n0.687747 0.500000 0.375495 Ce\n0.312252 0.500000 0.624505 Ce\n0.595315 0.000000 0.190632 Si\n0.404683 0.000000 0.809368 Si\n0.775920 0.000000 0.551843 Si\n0.224078 0.000000 0.448157 Si\n0.902958 0.500000 0.805920 Si\n0.097040 0.500000 0.194080 Si\n0.545733 0.500000 0.091468 Si\n0.454265 0.500000 0.908532 Si\n0.866484 0.000000 0.732972 Ni\n0.133514 0.000000 0.267028 Ni\n",
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"structure_string": "La6 Cu2 Sn2 S14\n1.0\n10.339443 -0.000000 -0.000000\n-5.169721 8.954220 0.000000\n-0.000000 -0.000000 6.080064\nLa Cu Sn S\n6 2 2 14\ndirect\n0.222012 0.356714 0.756672 La\n0.865297 0.222012 0.256672 La\n0.356714 0.134703 0.256672 La\n0.643286 0.865297 0.756672 La\n0.134703 0.777988 0.756672 La\n0.777988 0.643286 0.256672 La\n0.000000 0.000000 0.718918 Cu\n0.000000 0.000000 0.218919 Cu\n0.333333 0.666667 0.332212 Sn\n0.666667 0.333333 0.832212 Sn\n0.088581 0.515829 0.499043 S\n0.911419 0.484171 0.999042 S\n0.515829 0.427248 0.999042 S\n0.427248 0.911419 0.499043 S\n0.096790 0.844723 0.231874 S\n0.252067 0.096790 0.731873 S\n0.666667 0.333333 0.441102 S\n0.155277 0.252067 0.231874 S\n0.747933 0.903210 0.231874 S\n0.903210 0.155277 0.731873 S\n0.484171 0.572752 0.499043 S\n0.333333 0.666667 0.941101 S\n0.844723 0.747933 0.731873 S\n0.572752 0.088581 0.999042 S\n",
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"created_at": "2022-09-04T14:37:52.069443Z",
"updated_at": "2022-09-04T14:37:52.069467Z",
"structure_string": "Ba6 Co25 S27\n1.0\n9.967702 0.000000 -0.000000\n-0.000000 9.967702 -0.000000\n0.000000 0.000000 9.967702\nBa Co S\n6 25 27\ndirect\n0.500000 0.500000 0.194921 Ba\n0.500000 0.805079 0.500000 Ba\n0.500000 0.194921 0.500000 Ba\n0.194921 0.500000 0.500000 Ba\n0.805079 0.500000 0.500000 Ba\n0.500000 0.500000 0.805079 Ba\n0.369077 0.870703 0.870703 Co\n0.129297 0.630923 0.870703 Co\n0.870703 0.369077 0.870703 Co\n0.870703 0.630923 0.129297 Co\n0.369077 0.129297 0.870703 Co\n0.870703 0.630923 0.870703 Co\n0.129297 0.630923 0.129297 Co\n0.870703 0.129297 0.630923 Co\n0.870703 0.870703 0.630923 Co\n0.000000 0.000000 0.000000 Co\n0.630923 0.870703 0.870703 Co\n0.870703 0.870703 0.369077 Co\n0.870703 0.129297 0.369077 Co\n0.129297 0.870703 0.630923 Co\n0.630923 0.129297 0.870703 Co\n0.129297 0.870703 0.369077 Co\n0.129297 0.129297 0.630923 Co\n0.129297 0.369077 0.870703 Co\n0.870703 0.369077 0.129297 Co\n0.129297 0.369077 0.129297 Co\n0.369077 0.870703 0.129297 Co\n0.129297 0.129297 0.369077 Co\n0.369077 0.129297 0.129297 Co\n0.630923 0.870703 0.129297 Co\n0.630923 0.129297 0.129297 Co\n0.000000 0.500000 0.245610 S\n0.000000 0.754390 0.500000 S\n0.000000 0.245610 0.500000 S\n0.245610 0.500000 0.000000 S\n0.500000 0.000000 0.245610 S\n0.245610 0.000000 0.500000 S\n0.500000 0.245610 0.000000 S\n0.500000 0.754390 0.000000 S\n0.736627 0.736627 0.736627 S\n0.754390 0.000000 0.500000 S\n0.754390 0.500000 0.000000 S\n0.736627 0.263373 0.736627 S\n0.263373 0.263373 0.263373 S\n0.736627 0.736627 0.263373 S\n0.736627 0.263373 0.263373 S\n0.263373 0.263373 0.736627 S\n0.263373 0.736627 0.263373 S\n0.000000 0.761988 0.000000 S\n0.238012 0.000000 0.000000 S\n0.761988 0.000000 0.000000 S\n0.000000 0.000000 0.761988 S\n0.000000 0.000000 0.238012 S\n0.000000 0.238012 0.000000 S\n0.500000 0.500000 0.500000 S\n0.000000 0.500000 0.754390 S\n0.263373 0.736627 0.736627 S\n0.500000 0.000000 0.754390 S\n",
"nsites": 58,
"nelements": 3,
"elements": [
"Ba",
"Co",
"S"
],
"chemical_system": "Ba-Co-S",
"density": 5.303585672345802,
"density_atomic": 0.058565635036064344,
"volume": 990.3418611321122,
"volume_molar": 10.282720841824055,
"formula_full": "Ba6 Co25 S27",
"formula_reduced": "Ba6Co25S27",
"formula_anonymous": "A6B25C27",
"energy_above_hull": 2.9582313503448274,
"spacegroup": 221
}
]
}