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{
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"structure_string": "Ir4 Pb4 O14\n1.0\n6.366018 -0.000000 3.675422\n2.122006 6.001940 3.675422\n-0.000000 -0.000000 7.350845\nIr Pb O\n4 4 14\ndirect\n0.125000 0.625000 0.624999 Ir\n0.625000 0.125000 0.624999 Ir\n0.625001 0.625000 0.124999 Ir\n0.625001 0.625000 0.624999 Ir\n0.625000 0.125000 0.125000 Pb\n0.125000 0.625000 0.124999 Pb\n0.125000 0.125000 0.624999 Pb\n0.125000 0.125000 0.125000 Pb\n0.546337 0.953664 0.953662 O\n0.953664 0.546337 0.546335 O\n0.953664 0.546337 0.953662 O\n0.546337 0.953664 0.546335 O\n0.953664 0.953664 0.546335 O\n0.546337 0.546337 0.953662 O\n0.703664 0.296337 0.703663 O\n0.296337 0.703664 0.703662 O\n0.296337 0.703664 0.296336 O\n0.250000 0.250000 0.250000 O\n0.296337 0.296337 0.703663 O\n0.703664 0.703664 0.296336 O\n0.703664 0.296337 0.296336 O\n0.000000 0.000000 0.000000 O\n",
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{
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"created_at": "2022-09-04T14:38:36.037951Z",
"updated_at": "2022-09-04T14:38:36.037972Z",
"structure_string": "Sn10 O12\n1.0\n0.000000 -4.941669 0.000000\n-13.903855 0.000000 0.450879\n-0.014460 0.000000 -5.860402\nSn O\n10 12\ndirect\n0.998580 0.902795 0.820894 Sn\n0.001762 0.691726 0.347138 Sn\n0.501421 0.902794 0.320894 Sn\n0.498580 0.097205 0.679105 Sn\n0.501762 0.308274 0.152862 Sn\n0.001421 0.097205 0.179105 Sn\n0.998238 0.308274 0.652862 Sn\n0.500000 0.500000 0.500000 Sn\n0.498238 0.691726 0.847138 Sn\n0.000000 0.500000 -0.000000 Sn\n0.176595 0.956056 0.132060 O\n0.323405 0.956056 0.632060 O\n0.674796 0.637384 0.534189 O\n0.823405 0.043944 0.867940 O\n0.676595 0.043944 0.367940 O\n0.825205 0.637384 0.034189 O\n0.802455 0.443625 0.709254 O\n0.325205 0.362616 0.465810 O\n0.174795 0.362616 0.965810 O\n0.302455 0.556375 0.790745 O\n0.197545 0.556375 0.290746 O\n0.697546 0.443625 0.209254 O\n",
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{
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"created_at": "2022-09-04T14:38:42.703818Z",
"updated_at": "2022-09-04T14:38:42.703832Z",
"structure_string": "Er14 Te4 Au4\n1.0\n8.930016 0.008684 2.225525\n8.040275 3.885775 2.225525\n-0.003912 -0.000898 17.030755\nEr Te Au\n14 4 4\ndirect\n0.001351 0.001350 0.666345 Er\n0.000000 0.000000 0.000000 Er\n0.500001 0.499999 0.500000 Er\n0.221431 0.221429 0.194037 Er\n0.425256 0.425253 0.171775 Er\n0.574747 0.574744 0.828226 Er\n0.662378 0.662375 0.018441 Er\n0.778572 0.778568 0.805964 Er\n0.810224 0.810220 0.319666 Er\n0.189779 0.189777 0.680335 Er\n0.823969 0.823965 0.531425 Er\n0.176034 0.176032 0.468575 Er\n0.998652 0.998647 0.333656 Er\n0.337625 0.337622 0.981560 Er\n0.066129 0.066129 0.150368 Te\n0.933874 0.933868 0.849633 Te\n0.365629 0.365627 0.662741 Te\n0.634373 0.634370 0.337260 Te\n0.381604 0.381602 0.399929 Au\n0.169911 0.169909 0.889359 Au\n0.830092 0.830088 0.110642 Au\n0.618399 0.618395 0.600072 Au\n",
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{
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"created_at": "2022-09-04T14:38:31.956130Z",
"updated_at": "2022-09-04T14:38:31.956161Z",
"structure_string": "Cd4 Os4 O14\n1.0\n6.297765 0.000000 3.636016\n2.099255 5.937589 3.636016\n-0.000000 -0.000000 7.272032\nCd Os O\n4 4 14\ndirect\n0.500000 0.000000 0.500000 Cd\n-0.000000 0.500000 0.500000 Cd\n0.499999 0.500000 0.000001 Cd\n0.499999 0.500000 0.500001 Cd\n-0.000000 0.500000 0.000000 Os\n0.000000 0.000000 0.500000 Os\n0.000000 0.000000 0.000000 Os\n0.500000 -0.000000 0.000000 Os\n0.068311 0.681688 0.068313 O\n0.681688 0.068312 0.681689 O\n0.681688 0.068312 0.068313 O\n0.624999 0.625000 0.625001 O\n0.931687 0.318312 0.318313 O\n0.318311 0.931688 0.318313 O\n0.318311 0.318312 0.931688 O\n0.931687 0.931688 0.318313 O\n0.931687 0.318312 0.931689 O\n0.068311 0.681688 0.681689 O\n0.318311 0.931688 0.931689 O\n0.374999 0.375000 0.375001 O\n0.681687 0.681688 0.068313 O\n0.068312 0.068312 0.681688 O\n",
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{
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"created_at": "2022-09-04T14:38:32.238525Z",
"updated_at": "2022-09-04T14:38:32.238550Z",
"structure_string": "Ba6 Cu4 Cl4 O8\n1.0\n6.033761 0.000000 0.000000\n0.000000 6.604266 -0.000000\n0.000000 0.000000 10.676687\nBa Cu Cl O\n6 4 4 8\ndirect\n0.500000 0.750000 0.449530 Ba\n0.000000 0.750000 0.211363 Ba\n0.000000 0.250000 0.788637 Ba\n0.500000 0.250000 0.550470 Ba\n0.500000 0.250000 0.200396 Ba\n0.500000 0.750000 0.799604 Ba\n0.000000 0.250000 0.331567 Cu\n0.000000 0.500000 0.500000 Cu\n0.000000 0.750000 0.668434 Cu\n0.000000 0.000000 0.500000 Cu\n0.000000 0.250000 0.085186 Cl\n0.500000 0.750000 0.115838 Cl\n0.000000 0.750000 0.914814 Cl\n0.500000 0.250000 0.884162 Cl\n0.776852 0.030432 0.360494 O\n0.223147 0.469568 0.360494 O\n0.223147 0.030432 0.360494 O\n0.776852 0.969569 0.639506 O\n0.223147 0.969569 0.639506 O\n0.776852 0.469568 0.360494 O\n0.223147 0.530432 0.639506 O\n0.776852 0.530432 0.639506 O\n",
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{
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"created_at": "2022-09-04T14:36:02.935448Z",
"updated_at": "2022-09-04T14:36:02.935467Z",
"structure_string": "Li2 Cr2 P4 O14\n1.0\n4.792499 -0.025563 0.000000\n-2.287670 6.575683 0.000000\n0.000000 0.000000 7.989270\nLi Cr P O\n2 2 4 14\ndirect\n0.181651 0.180616 0.880555 Li\n0.818349 0.819384 0.380555 Li\n0.780470 0.769837 0.748858 Cr\n0.219530 0.230163 0.248858 Cr\n0.800503 0.416453 0.466331 P\n0.199497 0.583547 0.966331 P\n0.402964 0.019639 0.568778 P\n0.597036 0.980361 0.068778 P\n0.395968 0.110374 0.065099 O\n0.814248 0.023591 0.215176 O\n0.185752 0.976409 0.715175 O\n0.749861 0.989663 0.898826 O\n0.250139 0.010337 0.398826 O\n0.924386 0.638614 0.929762 O\n0.396440 0.746634 0.102263 O\n0.123670 0.379324 0.057024 O\n0.876330 0.620676 0.557024 O\n0.384626 0.584311 0.809627 O\n0.615374 0.415689 0.309628 O\n0.604032 0.889626 0.565099 O\n0.603561 0.253366 0.602263 O\n0.075614 0.361386 0.429762 O\n",
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"structure_string": "Ca2 Ni2 P4 O14\n1.0\n6.415412 0.001241 0.250216\n0.701924 5.949435 2.606828\n-0.030286 0.016003 6.506179\nCa Ni P O\n2 2 4 14\ndirect\n0.127343 0.738717 0.801606 Ca\n0.872656 0.261282 0.198396 Ca\n0.354331 0.898974 0.220189 Ni\n0.645668 0.101025 0.779813 Ni\n0.375469 0.362435 0.324215 P\n0.624530 0.637563 0.675787 P\n0.859757 0.766230 0.254791 P\n0.140242 0.233769 0.745211 P\n0.730494 0.796708 0.745224 O\n0.269504 0.203290 0.254778 O\n0.326419 0.049695 0.864525 O\n0.774220 0.598535 0.484677 O\n0.938843 0.618303 0.134772 O\n0.621247 0.397253 0.853530 O\n0.378751 0.602746 0.146471 O\n0.409098 0.744424 0.562006 O\n0.590901 0.255575 0.437995 O\n0.031162 0.886612 0.304539 O\n0.968836 0.113387 0.695463 O\n0.225779 0.401464 0.515324 O\n0.061156 0.381696 0.865230 O\n0.673580 0.950304 0.135477 O\n",
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"structure_string": "Eu2 Al4 Cl16\n1.0\n6.800734 0.000000 0.000000\n0.000000 6.444818 -0.346929\n0.000000 0.285827 12.999106\nEu Al Cl\n2 4 16\ndirect\n0.175887 0.500000 0.250000 Eu\n0.824112 0.500001 0.750000 Eu\n0.258048 0.665561 0.912429 Al\n0.258048 0.334440 0.587571 Al\n0.741952 0.334440 0.087571 Al\n0.741952 0.665561 0.412429 Al\n0.845572 0.645287 0.128530 Cl\n0.154427 0.354714 0.871470 Cl\n0.154427 0.645287 0.628530 Cl\n0.491510 0.233518 0.178309 Cl\n0.491510 0.766483 0.321692 Cl\n0.508489 0.766483 0.821692 Cl\n0.508489 0.233518 0.678309 Cl\n0.001459 0.840974 0.371338 Cl\n0.998540 0.840975 0.871339 Cl\n0.660984 0.289085 0.926976 Cl\n0.660984 0.710916 0.573024 Cl\n0.339015 0.710916 0.073024 Cl\n0.339015 0.289085 0.426976 Cl\n0.845572 0.354714 0.371470 Cl\n0.001459 0.159026 0.128662 Cl\n0.998540 0.159026 0.628662 Cl\n",
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"structure_string": "Na12 Fe2 Se8\n1.0\n9.284241 0.000000 -0.000000\n-4.642121 8.040389 0.000000\n0.000000 0.000000 7.159764\nNa Fe Se\n12 2 8\ndirect\n0.147211 0.852789 0.541681 Na\n0.470833 0.529168 0.869715 Na\n0.529167 0.058334 0.369716 Na\n0.470833 0.941666 0.869715 Na\n0.058334 0.529168 0.869715 Na\n0.529167 0.470833 0.369716 Na\n0.941666 0.470833 0.369716 Na\n0.705578 0.852789 0.541681 Na\n0.147211 0.294422 0.541681 Na\n0.852789 0.705578 0.041682 Na\n0.294422 0.147211 0.041682 Na\n0.852789 0.147211 0.041682 Na\n0.333333 0.666667 0.252934 Fe\n0.666667 0.333333 0.752933 Fe\n0.625348 0.812674 0.144190 Se\n0.333333 0.666667 0.598503 Se\n0.666667 0.333333 0.098503 Se\n0.187326 0.812674 0.144190 Se\n0.374652 0.187326 0.644190 Se\n0.812674 0.625348 0.644190 Se\n0.187326 0.374652 0.144190 Se\n0.812674 0.187326 0.644190 Se\n",
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"created_at": "2022-09-04T14:35:53.990137Z",
"updated_at": "2022-09-04T14:35:53.990161Z",
"structure_string": "Cd2 P4 H8 O8\n1.0\n5.202972 0.000000 -1.877546\n-0.472320 6.343765 -1.308870\n-0.041444 0.026906 8.033048\nCd P H O\n2 4 8 8\ndirect\n0.175763 0.750001 0.000000 Cd\n0.824236 0.250000 -0.000000 Cd\n0.545767 0.772532 0.713167 P\n0.832600 0.727469 0.286833 P\n0.454233 0.227469 0.286833 P\n0.167400 0.272532 0.713167 P\n0.614478 0.566283 0.659177 H\n0.077582 0.356543 0.554318 H\n0.385522 0.433719 0.340823 H\n0.044700 0.066282 0.659178 H\n0.476736 0.856543 0.554318 H\n0.922418 0.643459 0.445682 H\n0.523264 0.143458 0.445682 H\n0.955301 0.933719 0.340823 H\n0.690215 0.237128 0.232796 O\n0.457419 0.262873 0.767204 O\n0.939414 0.604928 0.146373 O\n0.206959 0.104928 0.146374 O\n0.060586 0.395073 0.853627 O\n0.542581 0.737128 0.232796 O\n0.309785 0.762874 0.767204 O\n0.793041 0.895073 0.853627 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Cd",
"P",
"H",
"O"
],
"chemical_system": "Cd-H-O-P",
"density": 3.039349585078172,
"density_atomic": 0.08306409461111915,
"volume": 264.8557129647571,
"volume_molar": 7.249992657108747,
"formula_full": "Cd2 P4 H8 O8",
"formula_reduced": "CdP2(HO)4",
"formula_anonymous": "AB2C4D4",
"energy_above_hull": 2.537538613636364,
"spacegroup": 15
}
]
}