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{
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"structure_string": "Na12 Mn2 S8\n1.0\n4.474089 -7.749349 0.000000\n4.474089 7.749349 -0.000000\n0.000000 -0.000000 6.917682\nNa Mn S\n12 2 8\ndirect\n0.531668 0.063336 0.367474 Na\n0.063336 0.531668 0.867474 Na\n0.936665 0.468332 0.367474 Na\n0.531668 0.468332 0.367474 Na\n0.854235 0.145765 0.036917 Na\n0.708470 0.854235 0.536917 Na\n0.468332 0.936665 0.867474 Na\n0.854235 0.708470 0.036917 Na\n0.291530 0.145765 0.036917 Na\n0.145765 0.854235 0.536917 Na\n0.468332 0.531668 0.867474 Na\n0.145765 0.291530 0.536917 Na\n0.666667 0.333333 0.750918 Mn\n0.333333 0.666667 0.250918 Mn\n0.813537 0.627074 0.641936 S\n0.186463 0.372926 0.141936 S\n0.627074 0.813537 0.141936 S\n0.333333 0.666667 0.597599 S\n0.666667 0.333333 0.097599 S\n0.186463 0.813537 0.141936 S\n0.813537 0.186463 0.641936 S\n0.372926 0.186463 0.641936 S\n",
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"structure_string": "Sn16 Rh4\n1.0\n6.193496 0.013709 -10.950600\n-0.417154 6.179447 -10.950600\n-0.012786 -0.013709 12.580734\nSn Rh\n16 4\ndirect\n0.136761 0.636578 0.147024 Sn\n0.510262 0.010446 0.147024 Sn\n0.010262 0.863240 0.499818 Sn\n0.260446 0.260262 0.647023 Sn\n0.760446 0.113422 0.000183 Sn\n0.239738 0.239554 0.352977 Sn\n0.739739 0.386761 0.000184 Sn\n0.989555 0.136578 0.499818 Sn\n0.489555 0.989739 0.852977 Sn\n0.863423 0.363240 0.852977 Sn\n0.113240 0.760262 0.999817 Sn\n0.613240 0.613423 0.352977 Sn\n0.386578 0.739555 0.999817 Sn\n0.886579 0.886761 0.647024 Sn\n0.636761 0.489738 0.500183 Sn\n0.363423 0.510446 0.500183 Sn\n0.000000 0.500000 0.500000 Rh\n0.750001 0.750001 0.000001 Rh\n0.250000 0.250000 0.000000 Rh\n0.500000 -0.000000 0.500000 Rh\n",
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"structure_string": "Tl8 Cu2 Te6\n1.0\n8.771332 0.022500 0.031850\n-4.358138 7.612058 -0.031850\n-4.358138 -2.573570 7.163880\nTl Cu Te\n8 2 6\ndirect\n0.205650 0.193362 0.693362 Tl\n0.500000 0.987711 0.193362 Tl\n0.500000 0.693362 0.487710 Tl\n0.205651 0.512290 0.012290 Tl\n0.794349 0.487710 0.987710 Tl\n0.500000 0.306638 0.512290 Tl\n0.500000 0.012290 0.806638 Tl\n0.794349 0.806638 0.306638 Tl\n-0.000000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n-0.000000 0.750000 0.750000 Te\n0.177450 0.838725 0.338725 Te\n0.500000 0.661276 0.838725 Te\n0.500000 0.338725 0.161275 Te\n0.822549 0.161275 0.661275 Te\n-0.000000 0.250000 0.250000 Te\n",
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"created_at": "2022-09-04T14:36:09.968243Z",
"updated_at": "2022-09-04T14:36:09.968253Z",
"structure_string": "Ca4 Ta8 O24\n1.0\n7.829740 -0.000000 -0.000000\n0.000000 7.829740 0.000000\n0.000000 0.000000 7.829740\nCa Ta O\n4 8 24\ndirect\n0.500000 0.000000 0.000000 Ca\n0.500000 0.500000 0.500000 Ca\n0.000000 0.500000 0.000000 Ca\n0.000000 0.000000 0.500000 Ca\n0.249228 0.750772 0.249228 Ta\n0.750772 0.249228 0.249228 Ta\n0.249228 0.249228 0.750772 Ta\n0.249228 0.750772 0.750772 Ta\n0.750772 0.750772 0.750772 Ta\n0.249228 0.249228 0.249228 Ta\n0.750772 0.249228 0.750772 Ta\n0.750772 0.750772 0.249228 Ta\n0.208965 0.000000 0.283853 O\n0.000000 0.716147 0.208965 O\n0.279505 0.500000 0.776424 O\n0.776424 0.720495 0.500000 O\n0.000000 0.283853 0.208965 O\n0.500000 0.776424 0.279505 O\n0.000000 0.716147 0.791035 O\n0.720495 0.500000 0.223576 O\n0.500000 0.223576 0.279505 O\n0.223576 0.720495 0.500000 O\n0.791035 0.000000 0.716147 O\n0.791035 0.000000 0.283853 O\n0.283853 0.208965 0.000000 O\n0.279505 0.500000 0.223576 O\n0.500000 0.776424 0.720495 O\n0.500000 0.223576 0.720495 O\n0.208965 0.000000 0.716147 O\n0.223576 0.279505 0.500000 O\n0.716147 0.791035 0.000000 O\n0.000000 0.283853 0.791035 O\n0.776424 0.279505 0.500000 O\n0.283853 0.791035 0.000000 O\n0.716147 0.208965 0.000000 O\n0.720495 0.500000 0.776424 O\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Ca",
"Ta",
"O"
],
"chemical_system": "Ca-O-Ta",
"density": 6.890811749874173,
"density_atomic": 0.07499986443057217,
"volume": 480.00086764590645,
"volume_molar": 8.029535527460496,
"formula_full": "Ca4 Ta8 O24",
"formula_reduced": "CaTa2O6",
"formula_anonymous": "AB2C6",
"energy_above_hull": 3.258211091111111,
"spacegroup": 200
}
]
}