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{
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"structure_string": "Li4 Mn2 Si4 O12\n1.0\n2.906680 4.870972 0.135227\n-2.906680 4.870972 -0.135227\n-0.168183 0.000000 9.269872\nLi Mn Si O\n4 2 4 12\ndirect\n0.598965 0.718746 0.880243 Li\n0.281254 0.401035 0.380243 Li\n0.718747 0.598964 0.619756 Li\n0.401035 0.281253 0.119756 Li\n0.252131 0.252130 0.750000 Mn\n0.747870 0.747869 0.250000 Mn\n0.136671 0.796773 0.632413 Si\n0.203227 0.863329 0.132413 Si\n0.796773 0.136670 0.867587 Si\n0.863329 0.203226 0.367587 Si\n0.761217 0.513087 0.417011 O\n0.486913 0.238782 0.917011 O\n0.000000 0.000000 0.000000 O\n0.120122 0.120122 0.250000 O\n0.000000 -0.000000 0.500000 O\n0.368149 0.851449 0.704766 O\n0.513087 0.761217 0.082989 O\n0.238783 0.486912 0.582989 O\n0.148550 0.631851 0.204766 O\n0.851450 0.368148 0.795234 O\n0.879878 0.879877 0.750000 O\n0.631852 0.148550 0.295234 O\n",
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{
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"structure_string": "Li4 V2 C4 O12\n1.0\n5.244357 0.040848 0.083761\n-2.577595 -5.652878 -0.069956\n-2.487509 0.023467 -8.293953\nLi V C O\n4 2 4 12\ndirect\n0.213401 0.459738 0.167409 Li\n0.796386 0.960005 0.333312 Li\n0.509461 0.051880 0.667223 Li\n0.592335 0.552099 0.833119 Li\n0.866928 0.505880 0.500227 V\n0.116856 0.005968 0.000227 V\n0.840825 0.602948 0.199658 C\n0.391705 0.102832 0.300758 C\n-0.005727 0.908995 0.699690 C\n0.044507 0.408945 0.800780 C\n0.788145 0.908501 0.754775 O\n0.956669 0.862228 0.551582 O\n0.245821 0.954953 0.805736 O\n0.190236 0.454896 0.694788 O\n0.548958 0.149504 0.448852 O\n0.491202 0.056859 0.194627 O\n0.131101 0.103439 0.245782 O\n0.849630 0.649894 0.051529 O\n0.046565 0.556973 0.305537 O\n0.154650 0.362134 0.948895 O\n0.635365 0.603311 0.254971 O\n0.783375 0.408478 0.745609 O\n",
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{
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"created_at": "2022-09-04T14:38:13.303166Z",
"updated_at": "2022-09-04T14:38:13.303175Z",
"structure_string": "S10 N10 Cl2\n1.0\n7.860958 -0.039068 0.454321\n0.787607 6.968150 3.894197\n-0.000838 -0.114444 8.465992\nS N Cl\n10 10 2\ndirect\n0.780402 0.623492 0.106334 S\n0.219599 0.376508 0.893665 S\n0.280402 0.729827 0.893666 S\n0.250000 0.227676 0.544648 S\n0.750000 0.772324 0.455352 S\n0.207501 0.091107 0.267990 S\n0.292500 0.640903 0.267991 S\n0.792500 0.908894 0.732009 S\n0.707501 0.359097 0.732009 S\n0.719599 0.270173 0.106334 S\n0.750000 0.404631 0.190737 N\n0.795787 0.706047 0.896967 N\n0.704213 0.396986 0.896967 N\n0.227564 0.106205 0.445975 N\n0.272437 0.447820 0.445975 N\n0.772437 0.893795 0.554025 N\n0.727564 0.552180 0.554025 N\n0.204213 0.293953 0.103033 N\n0.295787 0.603014 0.103033 N\n0.250000 0.595369 0.809263 N\n0.500000 -0.000000 0.000000 Cl\n0.000000 -0.000000 0.000000 Cl\n",
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{
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"structure_string": "Ho4 Ru4 O14\n1.0\n6.211430 -0.000000 3.586171\n2.070477 5.856193 3.586171\n-0.000000 -0.000000 7.172342\nHo Ru O\n4 4 14\ndirect\n0.500000 0.500000 0.500000 Ho\n0.000000 0.500000 0.500000 Ho\n0.500000 0.000000 0.500000 Ho\n0.500000 0.500000 -0.000000 Ho\n0.000000 0.000000 0.000000 Ru\n0.000000 0.000000 0.500000 Ru\n0.500000 0.000000 -0.000000 Ru\n0.000000 0.500000 -0.000000 Ru\n0.625000 0.625000 0.625000 O\n0.375000 0.375000 0.375000 O\n0.335490 0.914510 0.914510 O\n0.914511 0.335489 0.335489 O\n0.914511 0.914510 0.335489 O\n0.335490 0.335489 0.914510 O\n0.335490 0.914510 0.335489 O\n0.085490 0.664510 0.085489 O\n0.664511 0.085489 0.664510 O\n0.664511 0.085489 0.085489 O\n0.085489 0.085489 0.664510 O\n0.664511 0.664510 0.085489 O\n0.914511 0.335489 0.914510 O\n0.085490 0.664510 0.664510 O\n",
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{
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"updated_at": "2022-09-04T14:38:07.998142Z",
"structure_string": "Dy4 Ti4 O14\n1.0\n7.173586 0.000000 0.000000\n3.586792 6.212507 0.000000\n3.586792 2.070835 5.857208\nDy Ti O\n4 4 14\ndirect\n-0.000001 0.500001 0.500000 Dy\n0.500000 0.500000 -0.000000 Dy\n0.500000 0.000000 0.500000 Dy\n0.500000 0.500001 0.500000 Dy\n-0.000000 0.000000 0.500000 Ti\n0.000000 0.000000 0.000000 Ti\n-0.000000 0.500000 -0.000000 Ti\n0.500000 -0.000000 -0.000000 Ti\n0.330482 0.919518 0.919517 O\n0.669517 0.080483 0.080483 O\n0.919516 0.919517 0.330483 O\n0.624999 0.625001 0.625000 O\n0.330483 0.919517 0.330483 O\n0.330482 0.330484 0.919517 O\n0.080482 0.669518 0.669517 O\n0.375000 0.375000 0.375000 O\n0.080483 0.669517 0.080483 O\n0.080483 0.080484 0.669517 O\n0.669517 0.080484 0.669517 O\n0.919516 0.330484 0.919517 O\n0.669517 0.669517 0.080483 O\n0.919517 0.330484 0.330483 O\n",
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{
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"created_at": "2022-09-04T14:38:13.287403Z",
"updated_at": "2022-09-04T14:38:13.287434Z",
"structure_string": "Na2 Cr2 As2 C2 O14\n1.0\n0.000000 5.286901 -0.240196\n6.404150 0.000000 0.000000\n0.000000 -0.011710 -8.766140\nNa Cr As C O\n2 2 2 2 14\ndirect\n0.840932 0.525623 0.176037 Na\n0.159067 0.025623 0.823964 Na\n0.231978 0.238258 0.328207 Cr\n0.768021 0.738258 0.671794 Cr\n0.294134 0.744296 0.433239 As\n0.705866 0.244296 0.566762 As\n0.372276 0.253605 0.065098 C\n0.627724 0.753605 0.934903 C\n0.482040 0.764710 0.814209 O\n0.774869 0.452659 0.683181 O\n0.787243 0.040266 0.679772 O\n0.112591 0.755367 0.599606 O\n0.390314 0.236160 0.525579 O\n0.609686 0.736160 0.474421 O\n0.517960 0.264710 0.185791 O\n0.212757 0.540266 0.320229 O\n0.225130 0.952659 0.316820 O\n0.869320 0.744911 0.887284 O\n0.130680 0.244911 0.112717 O\n0.548803 0.746293 0.069035 O\n0.887409 0.255367 0.400394 O\n0.451197 0.246293 0.930966 O\n",
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{
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"structure_string": "Li12 Cu2 O8\n1.0\n0.000115 0.000550 4.553017\n-6.564680 0.131855 0.000167\n-0.132034 -6.564699 0.000861\nLi Cu O\n12 2 8\ndirect\n0.749995 0.967417 0.467414 Li\n0.249993 0.031614 0.531609 Li\n0.804612 0.249524 0.249523 Li\n0.304614 0.249527 0.249519 Li\n0.249956 0.467423 0.531617 Li\n0.249995 0.467417 0.967413 Li\n0.250032 0.031621 0.967418 Li\n0.749957 0.531621 0.467419 Li\n0.195377 0.749522 0.749524 Li\n0.695375 0.749528 0.749519 Li\n0.750032 0.967423 0.031618 Li\n0.749995 0.531615 0.031610 Li\n0.250001 0.749525 0.249525 Cu\n0.749988 0.249528 0.749521 Cu\n0.545634 0.249522 0.017555 O\n0.954370 0.981491 0.749520 O\n0.454368 0.749524 0.981486 O\n0.454357 0.749523 0.517554 O\n0.954357 0.517558 0.749518 O\n0.045618 0.481491 0.249519 O\n0.545618 0.249523 0.481486 O\n0.045632 0.017559 0.249517 O\n",
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"structure_string": "Rb8 In4 S10\n1.0\n7.074328 -0.044914 2.594368\n-0.256271 8.948517 2.749740\n-0.079995 -0.037857 10.933792\nRb In S\n8 4 10\ndirect\n0.766610 0.473666 0.664058 Rb\n0.233391 0.526335 0.335942 Rb\n0.506320 0.790639 0.912057 Rb\n0.459110 0.816256 0.452509 Rb\n0.540891 0.183745 0.547491 Rb\n0.880101 0.818848 0.090111 Rb\n0.119900 0.181153 0.909889 Rb\n0.493682 0.209362 0.087943 Rb\n0.031216 -0.007070 0.341114 In\n0.123286 0.593134 0.827517 In\n0.876715 0.406866 0.172482 In\n0.968785 0.007071 0.658886 In\n0.729906 0.521068 0.351975 S\n0.735873 0.113519 0.819468 S\n0.270095 0.478933 0.648025 S\n0.219006 0.479573 0.038460 S\n0.178648 0.158553 0.429102 S\n0.821354 0.841448 0.570898 S\n0.199490 0.870668 0.768017 S\n0.800511 0.129332 0.231983 S\n0.780995 0.520428 0.961540 S\n0.264128 0.886482 0.180531 S\n",
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"structure_string": "Sm4 Hf4 O14\n1.0\n7.499882 0.000000 0.000000\n3.749941 6.495089 -0.000000\n3.749941 2.165030 6.123628\nSm Hf O\n4 4 14\ndirect\n0.125000 0.625000 0.625000 Sm\n0.625000 0.125000 0.625000 Sm\n0.625000 0.625000 0.125000 Sm\n0.625000 0.625000 0.625000 Sm\n0.125000 0.125000 0.125000 Hf\n0.125000 0.625000 0.125000 Hf\n0.125000 0.125000 0.625000 Hf\n0.625000 0.125000 0.125000 Hf\n0.040293 0.040293 0.459707 O\n0.790293 0.790294 0.209707 O\n0.790293 0.209707 0.790294 O\n0.209706 0.790293 0.790294 O\n0.500000 0.500000 0.500000 O\n0.790293 0.209707 0.209707 O\n0.209706 0.790294 0.209707 O\n0.209706 0.209707 0.790294 O\n0.459706 0.459707 0.040293 O\n0.749999 0.750000 0.750000 O\n0.459706 0.040293 0.040293 O\n0.040293 0.459707 0.459707 O\n0.040293 0.459707 0.040293 O\n0.459706 0.040293 0.459707 O\n",
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"structure_string": "Li4 V4 F14\n1.0\n5.299817 0.036181 0.119089\n0.967528 6.788836 -0.007169\n2.617109 2.399392 7.909272\nLi V F\n4 4 14\ndirect\n0.142213 0.433091 0.261901 Li\n0.594868 0.256163 0.336075 Li\n0.405134 0.743837 0.663924 Li\n0.857788 0.566909 0.738099 Li\n0.295386 -0.003361 0.180113 V\n0.778697 0.771892 0.300437 V\n0.221304 0.228108 0.699563 V\n0.704615 0.003360 0.819887 V\n0.307303 0.094710 0.928058 F\n0.105336 0.943432 0.724621 F\n0.230046 0.506261 0.718033 F\n0.778640 0.673867 0.534819 F\n0.605915 0.135856 0.602882 F\n0.394086 0.864144 0.397118 F\n0.692698 0.905290 0.071942 F\n0.769955 0.493739 0.281967 F\n0.894665 0.056568 0.275378 F\n0.825747 0.277127 0.804040 F\n0.174254 0.722874 0.195959 F\n0.408146 0.261378 0.167827 F\n0.221361 0.326134 0.465181 F\n0.591855 0.738622 0.832173 F\n",
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"created_at": "2022-09-04T14:38:29.346425Z",
"updated_at": "2022-09-04T14:38:29.346452Z",
"structure_string": "Bi4 Ir4 O14\n1.0\n6.387040 0.000000 3.687560\n2.129013 6.021759 3.687560\n-0.000000 -0.000000 7.375120\nBi Ir O\n4 4 14\ndirect\n0.500000 0.500000 0.500000 Bi\n0.500000 0.500000 0.000000 Bi\n-0.000000 0.500000 0.500000 Bi\n0.500000 -0.000000 0.500000 Bi\n0.000000 0.000000 0.500000 Ir\n0.000000 0.000000 0.000000 Ir\n-0.000000 0.500000 0.000000 Ir\n0.500000 -0.000000 0.000000 Ir\n0.625000 0.625000 0.625000 O\n0.918969 0.918969 0.331031 O\n0.918969 0.331031 0.918969 O\n0.081030 0.668969 0.081031 O\n0.331030 0.918969 0.331031 O\n0.331031 0.331031 0.918969 O\n0.668969 0.668969 0.081031 O\n0.668969 0.081031 0.081031 O\n0.331030 0.918969 0.918969 O\n0.668969 0.081031 0.668969 O\n0.918969 0.331031 0.331031 O\n0.081031 0.081031 0.668969 O\n0.375000 0.375000 0.375000 O\n0.081030 0.668969 0.668969 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Bi",
"Ir",
"O"
],
"chemical_system": "Bi-Ir-O",
"density": 10.70579069681923,
"density_atomic": 0.07755871112431202,
"volume": 283.6560804206524,
"volume_molar": 7.7646220169229485,
"formula_full": "Bi4 Ir4 O14",
"formula_reduced": "Bi2Ir2O7",
"formula_anonymous": "A2B2C7",
"energy_above_hull": 2.964241390909091,
"spacegroup": 227
}
]
}