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"structure_string": "Ti16 Cu8 O4\n1.0\n6.998488 0.000000 4.040579\n2.332829 6.598238 4.040579\n-0.000000 -0.000000 8.081158\nTi Cu O\n16 8 4\ndirect\n0.000000 0.000000 0.500000 Ti\n0.555073 0.194928 0.194928 Ti\n0.805073 0.805073 0.444928 Ti\n0.444928 0.444928 0.805073 Ti\n0.000000 0.000000 0.000000 Ti\n-0.000000 0.500000 -0.000000 Ti\n0.500000 -0.000000 -0.000000 Ti\n0.194928 0.555073 0.555073 Ti\n0.805073 0.444928 0.444928 Ti\n0.444928 0.805073 0.805073 Ti\n0.555073 0.555073 0.194928 Ti\n0.194928 0.194928 0.555073 Ti\n0.194928 0.555073 0.194928 Ti\n0.444928 0.805073 0.444928 Ti\n0.805073 0.444928 0.805073 Ti\n0.555073 0.194928 0.555073 Ti\n0.791234 0.126298 0.791234 Cu\n0.126298 0.791234 0.791234 Cu\n0.208766 0.873702 0.208766 Cu\n0.208766 0.208766 0.873702 Cu\n0.791234 0.791234 0.126298 Cu\n0.873702 0.208766 0.208766 Cu\n0.791234 0.791234 0.791234 Cu\n0.208766 0.208766 0.208766 Cu\n0.500000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n-0.000000 0.500000 0.500000 O\n0.500000 0.500000 -0.000000 O\n",
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"structure_string": "Ca4 V12 O28\n1.0\n5.295766 -0.000000 0.000000\n0.000000 10.388904 0.000000\n0.000000 0.000000 10.386648\nCa V O\n4 12 28\ndirect\n0.701766 0.750000 0.915546 Ca\n0.201766 0.250000 0.584454 Ca\n0.298235 0.250000 0.084454 Ca\n0.798235 0.750000 0.415546 Ca\n0.720323 0.980277 0.684010 V\n0.779678 0.980277 0.184010 V\n0.720323 0.519722 0.684010 V\n0.279677 0.019723 0.315990 V\n0.288241 0.750000 0.203751 V\n0.788241 0.250000 0.296249 V\n0.711760 0.250000 0.796249 V\n0.211760 0.750000 0.703751 V\n0.779678 0.519722 0.184010 V\n0.279677 0.480277 0.315990 V\n0.220323 0.480277 0.815990 V\n0.220323 0.019723 0.815990 V\n0.761716 0.936958 0.031883 O\n0.738285 0.936958 0.531883 O\n0.238285 0.063042 0.968117 O\n0.261716 0.436958 0.468117 O\n0.761716 0.563042 0.031883 O\n0.261716 0.063042 0.468117 O\n0.953300 0.120045 0.730632 O\n0.302533 0.750000 0.045041 O\n0.453299 0.879955 0.769368 O\n0.046701 0.620045 0.269368 O\n0.546701 0.379955 0.230632 O\n0.046701 0.879955 0.269368 O\n0.546701 0.120045 0.230632 O\n0.953300 0.379955 0.730632 O\n0.453299 0.620045 0.769368 O\n0.479839 0.120097 0.724369 O\n0.238285 0.436958 0.968117 O\n0.979840 0.879902 0.775631 O\n0.020161 0.379902 0.224369 O\n0.520161 0.879902 0.275631 O\n0.020161 0.120097 0.224369 O\n0.479839 0.379902 0.724369 O\n0.979840 0.620097 0.775631 O\n0.197467 0.750000 0.545041 O\n0.697468 0.250000 0.954959 O\n0.802533 0.250000 0.454959 O\n0.520161 0.620097 0.275631 O\n0.738285 0.563042 0.531883 O\n",
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"structure_string": "Sr4 Mn2 W2 O12\n1.0\n5.669842 0.000000 0.000000\n0.000000 5.681923 -0.007340\n0.000000 -0.000362 7.976228\nSr Mn W O\n4 2 2 12\ndirect\n0.978655 0.996621 0.749525 Sr\n0.478655 0.503378 0.750475 Sr\n0.521344 0.496621 0.249525 Sr\n0.021345 0.003379 0.250475 Sr\n0.000000 0.500000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.500000 0.000000 0.000000 W\n0.000000 0.500000 0.500000 W\n0.491126 0.941814 0.241462 O\n0.991126 0.558185 0.258538 O\n0.268214 0.287962 0.469284 O\n0.285945 0.266368 0.030010 O\n0.785945 0.233632 0.469990 O\n0.714055 0.733632 0.969990 O\n0.214055 0.766368 0.530010 O\n0.231786 0.787962 0.969284 O\n0.731786 0.712038 0.530716 O\n0.768214 0.212038 0.030716 O\n0.008873 0.441815 0.741463 O\n0.508873 0.058185 0.758538 O\n",
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"created_at": "2022-09-04T14:36:37.958694Z",
"updated_at": "2022-09-04T14:36:37.958713Z",
"structure_string": "K8 Mn4 S4 O16 F12\n1.0\n7.208225 -0.177898 0.000000\n-0.203029 8.448589 0.000000\n0.000000 0.000000 10.762301\nK Mn S O F\n8 4 4 16 12\ndirect\n0.810539 0.172690 0.691444 K\n0.302041 0.822996 0.691640 K\n0.697958 0.177004 0.308360 K\n0.697958 0.677004 0.191640 K\n0.189460 0.327310 0.191444 K\n0.189460 0.827310 0.308555 K\n0.302041 0.322996 0.808360 K\n0.810539 0.672690 0.808555 K\n0.000000 0.000000 0.000000 Mn\n0.500000 -0.000000 0.000000 Mn\n-0.000000 0.500000 0.500000 Mn\n0.500000 0.500000 0.500000 Mn\n0.250366 0.683404 0.001522 S\n0.749633 0.816596 0.501522 S\n0.749633 0.316596 0.998478 S\n0.250366 0.183404 0.498478 S\n0.167100 0.089908 0.600226 O\n0.891610 0.221357 0.935718 O\n0.832899 0.410091 0.100226 O\n0.832899 0.910092 0.399774 O\n0.167100 0.589908 0.899774 O\n0.108390 0.778643 0.064282 O\n0.346001 0.090100 0.406280 O\n0.653998 0.409900 0.906280 O\n0.653998 0.909900 0.593720 O\n0.346001 0.590100 0.093720 O\n0.392462 0.300390 0.560552 O\n0.607537 0.199610 0.060552 O\n0.108390 0.278643 0.435718 O\n0.891610 0.721357 0.564282 O\n0.607537 0.699610 0.439448 O\n0.392462 0.800390 0.939448 O\n0.971707 0.553074 0.334764 F\n0.523228 0.562901 0.664427 F\n0.476771 0.437099 0.335573 F\n0.523228 0.062901 0.835573 F\n0.476771 0.937099 0.164427 F\n0.762066 0.387579 0.502237 F\n0.237933 0.112421 0.002237 F\n0.762066 0.887579 -0.002237 F\n0.028292 0.446925 0.665236 F\n0.971707 0.053074 0.165236 F\n0.028292 0.946926 0.834764 F\n0.237933 0.612421 0.497763 F\n",
"nsites": 44,
"nelements": 5,
"elements": [
"K",
"Mn",
"S",
"O",
"F"
],
"chemical_system": "F-K-Mn-O-S",
"density": 2.902065872268119,
"density_atomic": 0.06717267975797075,
"volume": 655.0282072791496,
"volume_molar": 8.965163786376126,
"formula_full": "K8 Mn4 S4 O16 F12",
"formula_reduced": "K2MnSO4F3",
"formula_anonymous": "ABC2D3E4",
"energy_above_hull": 1.2788898262617554,
"spacegroup": 14
}
]
}