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{
"id": "mp-755872",
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"structure_string": "Co8 Te2 O16\n1.0\n-0.183175 -3.242640 5.097139\n8.735057 2.612866 4.714036\n-1.935735 2.608950 5.097203\nCo Te O\n8 2 16\ndirect\n0.499999 0.500000 0.499999 Co\n0.999998 0.000002 0.000000 Co\n0.251324 0.251878 0.251313 Co\n0.748681 0.748119 0.748689 Co\n0.000004 0.000002 0.500000 Co\n0.500023 0.499996 0.999994 Co\n0.500002 0.000001 0.000005 Co\n0.999997 0.499997 0.500021 Co\n0.999961 0.499976 0.999952 Te\n0.499989 0.000008 0.499998 Te\n0.369070 0.894362 0.368919 O\n0.878569 0.388444 0.878371 O\n0.121446 0.611580 0.121642 O\n0.630936 0.105640 0.631087 O\n0.847236 0.899627 0.847139 O\n0.344289 0.407987 0.344217 O\n0.655705 0.592017 0.655776 O\n0.152766 0.100372 0.152861 O\n0.890095 0.393493 0.348437 O\n0.385391 0.889496 0.838426 O\n0.348602 0.393456 0.889972 O\n0.838541 0.889476 0.385274 O\n0.614608 0.110503 0.161585 O\n0.109907 0.606505 0.651564 O\n0.161462 0.110522 0.614728 O\n0.651402 0.606542 0.110031 O\n",
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{
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"created_at": "2022-09-04T14:48:04.565458Z",
"structure_string": "Co8 Te16 O56\n1.0\n15.664691 0.000000 0.000000\n0.000000 7.034666 0.000000\n0.000000 2.685547 11.581590\nCo Te O\n8 16 56\ndirect\n0.661409 0.362541 0.082202 Co\n0.161409 0.637459 0.417798 Co\n0.338591 0.637459 0.917798 Co\n0.838591 0.362541 0.582202 Co\n0.759653 0.005285 0.254152 Co\n0.259653 0.994715 0.245848 Co\n0.240347 0.994715 0.745848 Co\n0.740347 0.005285 0.754152 Co\n0.861551 0.149253 0.977468 Te\n0.006731 0.581309 0.696390 Te\n0.493269 0.581309 0.196390 Te\n0.993269 0.418691 0.303610 Te\n0.706077 0.476577 0.803901 Te\n0.206077 0.523423 0.696099 Te\n0.293923 0.523423 0.196099 Te\n0.793923 0.476577 0.303901 Te\n0.506731 0.418691 0.803610 Te\n0.138813 0.119645 0.478549 Te\n0.638813 0.880355 0.021451 Te\n0.861187 0.880355 0.521451 Te\n0.361551 0.850747 0.522532 Te\n0.638449 0.149253 0.477468 Te\n0.138449 0.850747 0.022532 Te\n0.361187 0.119645 0.978549 Te\n0.961792 0.270009 0.935706 O\n0.461792 0.729991 0.564294 O\n0.038208 0.729991 0.064294 O\n0.538208 0.270009 0.435706 O\n0.816285 0.974083 0.898947 O\n0.316285 0.025917 0.601053 O\n0.183715 0.025917 0.101053 O\n0.683715 0.974083 0.398947 O\n0.851855 0.034821 0.132328 O\n0.351855 0.965179 0.367672 O\n0.148145 0.965179 0.867672 O\n0.648145 0.034821 0.632328 O\n0.299816 0.347969 0.943413 O\n0.799816 0.652031 0.556587 O\n0.700184 0.652031 0.056587 O\n0.200184 0.347969 0.443413 O\n0.363491 0.988928 0.131142 O\n0.863491 0.011072 0.368858 O\n0.636509 0.011072 0.868858 O\n0.136509 0.988928 0.631142 O\n0.336929 0.948608 0.882556 O\n0.446077 0.630258 0.828489 O\n0.836929 0.051392 0.617444 O\n0.163071 0.948608 0.382556 O\n0.460788 0.270606 0.714155 O\n0.960788 0.729394 0.785845 O\n0.539212 0.729394 0.285845 O\n0.039212 0.270606 0.214155 O\n0.475038 0.217302 0.955183 O\n0.975038 0.782698 0.544817 O\n0.524962 0.782698 0.044817 O\n0.024962 0.217302 0.455183 O\n0.895042 0.527370 0.202465 O\n0.395042 0.472630 0.297535 O\n0.104958 0.472630 0.797535 O\n0.604958 0.527370 0.702465 O\n0.743385 0.307666 0.221252 O\n0.243385 0.692334 0.278748 O\n0.256615 0.692334 0.778748 O\n0.756615 0.307666 0.721252 O\n0.732708 0.348356 0.452501 O\n0.232708 0.651644 0.047499 O\n0.267292 0.651644 0.547499 O\n0.767292 0.348356 0.952501 O\n0.743453 0.712920 0.285626 O\n0.243453 0.287080 0.214374 O\n0.256547 0.287080 0.714374 O\n0.756547 0.712920 0.785626 O\n0.889522 0.420927 0.415272 O\n0.389522 0.579073 0.084728 O\n0.110478 0.579073 0.584728 O\n0.610478 0.420927 0.915272 O\n0.053923 0.630258 0.328489 O\n0.553923 0.369742 0.171511 O\n0.946077 0.369742 0.671511 O\n0.663071 0.051392 0.117444 O\n",
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"volume": 1276.2433765156188,
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"formula_full": "Co8 Te16 O56",
"formula_reduced": "CoTe2O7",
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"spacegroup": 14
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{
"id": "mp-863436",
"created_at": "2022-09-04T14:42:01.437508Z",
"structure_string": "Co8 Te16 O40\n1.0\n8.727002 0.000000 0.000000\n0.000000 8.727002 0.000000\n0.000000 0.000000 12.985891\nCo Te O\n8 16 40\ndirect\n0.500000 0.000000 0.000000 Co\n0.500000 0.000000 0.750000 Co\n0.500000 0.000000 0.250000 Co\n0.500000 0.000000 0.500000 Co\n0.000000 0.500000 0.750000 Co\n0.000000 0.500000 0.000000 Co\n0.000000 0.500000 0.250000 Co\n0.000000 0.500000 0.500000 Co\n0.289436 0.317657 0.133027 Te\n0.289436 0.682343 0.366973 Te\n0.317657 0.710564 0.866973 Te\n0.317657 0.289436 0.633027 Te\n0.682343 0.289436 0.866973 Te\n0.682343 0.710564 0.633027 Te\n0.710564 0.317657 0.366973 Te\n0.710564 0.682343 0.133027 Te\n0.789436 0.182343 0.133027 Te\n0.789436 0.817657 0.366973 Te\n0.817657 0.789436 0.866973 Te\n0.817657 0.210564 0.633027 Te\n0.182343 0.789436 0.633027 Te\n0.182343 0.210564 0.866973 Te\n0.210564 0.182343 0.366973 Te\n0.210564 0.817657 0.133027 Te\n0.273701 0.876340 0.296880 O\n0.273701 0.123660 0.203120 O\n0.305033 0.194967 0.000000 O\n0.305033 0.805033 0.500000 O\n0.355853 0.924713 0.885824 O\n0.355853 0.075287 0.614176 O\n0.376340 0.226299 0.796880 O\n0.376340 0.773701 0.703120 O\n0.424713 0.855853 0.114176 O\n0.424713 0.144147 0.385824 O\n0.575287 0.855853 0.385824 O\n0.575287 0.144147 0.114176 O\n0.623660 0.773701 0.796880 O\n0.623660 0.226299 0.703120 O\n0.644147 0.075287 0.885824 O\n0.644147 0.924713 0.614176 O\n0.694967 0.805033 0.000000 O\n0.694967 0.194967 0.500000 O\n0.726299 0.876340 0.203120 O\n0.726299 0.123660 0.296880 O\n0.773701 0.376340 0.203120 O\n0.773701 0.623660 0.296880 O\n0.805033 0.305033 0.000000 O\n0.805033 0.694967 0.500000 O\n0.855853 0.424713 0.614176 O\n0.855853 0.575287 0.885824 O\n0.876340 0.273701 0.796880 O\n0.876340 0.726299 0.703120 O\n0.924713 0.355853 0.385824 O\n0.924713 0.644147 0.114176 O\n0.075287 0.355853 0.114176 O\n0.075287 0.644147 0.385824 O\n0.123660 0.273701 0.703120 O\n0.123660 0.726299 0.796880 O\n0.144147 0.424713 0.885824 O\n0.144147 0.575287 0.614176 O\n0.194967 0.305033 0.500000 O\n0.194967 0.694967 0.000000 O\n0.226299 0.376340 0.296880 O\n0.226299 0.623660 0.203120 O\n",
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"formula_full": "Co8 Te16 O40",
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"spacegroup": 133
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{
"id": "mp-781595",
"created_at": "2022-09-04T14:41:07.145475Z",
"structure_string": "Co8 Te16 O40\n1.0\n8.650995 0.000000 0.000000\n0.000000 9.095990 0.000000\n0.000000 0.000000 12.272024\nCo Te O\n8 16 40\ndirect\n0.515648 0.013967 0.120997 Co\n0.515648 0.013967 0.379003 Co\n0.015648 0.486033 0.620997 Co\n0.015648 0.486033 0.879003 Co\n0.984352 0.513967 0.120997 Co\n0.984352 0.513967 0.379003 Co\n0.484352 0.986033 0.879003 Co\n0.484352 0.986033 0.620997 Co\n0.199296 0.104732 0.250000 Te\n0.840093 0.150819 0.512473 Te\n0.840093 0.150819 0.987527 Te\n0.181952 0.168394 0.750000 Te\n0.681952 0.331606 0.250000 Te\n0.340093 0.349181 0.012473 Te\n0.340093 0.349181 0.487527 Te\n0.699296 0.395268 0.750000 Te\n0.300704 0.604732 0.250000 Te\n0.659907 0.650819 0.512473 Te\n0.659907 0.650819 0.987527 Te\n0.318048 0.668394 0.750000 Te\n0.818048 0.831606 0.250000 Te\n0.159907 0.849181 0.012473 Te\n0.159907 0.849181 0.487527 Te\n0.800704 0.895268 0.750000 Te\n0.905454 0.009061 0.627664 O\n0.905454 0.009061 0.872336 O\n0.630337 0.030011 0.750000 O\n0.621455 0.119147 0.511977 O\n0.621455 0.119147 0.988023 O\n0.658335 0.121887 0.250000 O\n0.323295 0.156097 0.629403 O\n0.323295 0.156097 0.870597 O\n0.352101 0.190176 0.113736 O\n0.352101 0.190176 0.386264 O\n0.852101 0.309824 0.613736 O\n0.852101 0.309824 0.886264 O\n0.823295 0.343903 0.129403 O\n0.823295 0.343903 0.370597 O\n0.158335 0.378113 0.750000 O\n0.121455 0.380853 0.011977 O\n0.121455 0.380853 0.488023 O\n0.130337 0.469989 0.250000 O\n0.405454 0.490939 0.372336 O\n0.405454 0.490939 0.127664 O\n0.594546 0.509061 0.872336 O\n0.594546 0.509061 0.627664 O\n0.869663 0.530011 0.750000 O\n0.878545 0.619147 0.511977 O\n0.878545 0.619147 0.988023 O\n0.841665 0.621887 0.250000 O\n0.176705 0.656097 0.870597 O\n0.176705 0.656097 0.629403 O\n0.147899 0.690176 0.113736 O\n0.147899 0.690176 0.386264 O\n0.647899 0.809824 0.886264 O\n0.647899 0.809824 0.613736 O\n0.676705 0.843903 0.129403 O\n0.676705 0.843903 0.370597 O\n0.341665 0.878113 0.750000 O\n0.378545 0.880853 0.011977 O\n0.378545 0.880853 0.488023 O\n0.369663 0.969989 0.250000 O\n0.094546 0.990939 0.127664 O\n0.094546 0.990939 0.372336 O\n",
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{
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"structure_string": "Co8 Sn4 C32 Se4 O32\n1.0\n0.000000 10.894494 11.120011\n6.418900 0.000000 11.120011\n6.418900 10.894494 0.000000\nCo Sn C Se O\n8 4 32 4 32\ndirect\n0.648113 0.148023 0.357585 Co\n0.846279 0.357585 0.148023 Co\n0.357585 0.846279 0.648113 Co\n0.148023 0.648113 0.846279 Co\n0.601887 0.101977 0.892415 Co\n0.403721 0.892415 0.101977 Co\n0.892415 0.403721 0.601887 Co\n0.101977 0.601887 0.403721 Co\n0.637323 0.362677 0.362677 Sn\n0.362677 0.637323 0.637323 Sn\n0.612677 0.887323 0.887323 Sn\n0.887323 0.612677 0.612677 Sn\n0.822489 0.051766 0.285272 C\n0.840472 0.285272 0.051766 C\n0.285272 0.840472 0.822489 C\n0.051766 0.822489 0.840472 C\n0.427511 0.198234 0.964728 C\n0.409528 0.964728 0.198234 C\n0.964728 0.409528 0.427511 C\n0.198234 0.427511 0.409528 C\n0.537084 0.192983 0.537113 C\n0.732821 0.537113 0.192983 C\n0.537113 0.732821 0.537084 C\n0.192983 0.537084 0.732821 C\n0.712916 0.057017 0.712887 C\n0.517179 0.712887 0.057017 C\n0.712887 0.517179 0.712916 C\n0.057017 0.712916 0.517179 C\n0.583092 0.237932 0.261930 C\n0.917046 0.261930 0.237932 C\n0.261930 0.917046 0.583092 C\n0.237932 0.583092 0.917046 C\n0.666908 0.012068 0.988070 C\n0.332954 0.988070 0.012068 C\n0.988070 0.332954 0.666908 C\n0.012068 0.666908 0.332954 C\n0.649556 0.011136 0.349402 C\n0.989905 0.349402 0.011136 C\n0.349402 0.989905 0.649556 C\n0.011136 0.649556 0.989905 C\n0.600444 0.238864 0.900598 C\n0.260095 0.900598 0.238864 C\n0.900598 0.260095 0.600444 C\n0.238864 0.600444 0.260095 C\n0.412340 0.587660 0.412340 Se\n0.587660 0.412340 0.587660 Se\n0.837660 0.662340 0.837660 Se\n0.662340 0.837660 0.662340 Se\n0.936464 0.985398 0.238009 O\n0.840128 0.238009 0.985398 O\n0.238009 0.840128 0.936464 O\n0.985398 0.936464 0.840128 O\n0.313536 0.264602 0.011991 O\n0.409872 0.011991 0.264602 O\n0.011991 0.409872 0.313536 O\n0.264602 0.313536 0.409872 O\n0.466700 0.213256 0.653917 O\n0.666128 0.653917 0.213256 O\n0.653916 0.666128 0.466700 O\n0.213256 0.466700 0.666128 O\n0.783300 0.036744 0.596084 O\n0.583872 0.596084 0.036744 O\n0.596084 0.583872 0.783300 O\n0.036744 0.783300 0.583872 O\n0.538749 0.292530 0.200370 O\n0.968350 0.200370 0.292530 O\n0.200370 0.968350 0.538749 O\n0.292530 0.538749 0.968350 O\n0.711251 0.957470 0.049630 O\n0.281650 0.049630 0.957470 O\n0.049630 0.281650 0.711251 O\n0.957470 0.711251 0.281650 O\n0.649246 0.922745 0.344575 O\n0.083433 0.344575 0.922745 O\n0.344575 0.083433 0.649246 O\n0.922745 0.649246 0.083433 O\n0.600754 0.327255 0.905425 O\n0.166567 0.905425 0.327255 O\n0.905425 0.166567 0.600754 O\n0.327255 0.600754 0.166567 O\n",
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{
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"chemical_system": "Co-O-Si",
"density": 4.921032058530234,
"density_atomic": 0.09880759141557349,
"volume": 283.37903595114653,
"volume_molar": 6.094815867610375,
"formula_full": "Co8 Si4 O16",
"formula_reduced": "Co2SiO4",
"formula_anonymous": "AB2C4",
"energy": -216.26276262,
"energy_per_atom": -7.723670093571428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -192.16676262,
"band_gap": 1.3083999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.0000001,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:37.049000Z",
"spacegroup": 74
}
]
}