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"structure_string": "Ga2 Ge4 Pb3 O14\n1.0\n4.245041 -7.352628 0.000000\n4.245041 7.352628 -0.000000\n0.000000 -0.000000 5.009172\nGa Ge Pb O\n2 4 3 14\ndirect\n0.666667 0.333333 0.493177 Ga\n0.333333 0.666667 0.506823 Ga\n0.244035 -0.000000 0.500000 Ge\n0.000000 0.000000 0.000000 Ge\n-0.000000 0.244035 0.500000 Ge\n0.755964 0.755964 0.500000 Ge\n0.571259 -0.000000 0.000000 Pb\n-0.000000 0.571259 0.000000 Pb\n0.428741 0.428741 0.000000 Pb\n0.158280 0.448530 0.668770 O\n0.911834 0.791542 0.766758 O\n0.088166 0.879709 0.233242 O\n0.709750 0.551470 0.331230 O\n0.448530 0.158280 0.331230 O\n0.879709 0.088166 0.766758 O\n0.290250 0.841720 0.668770 O\n0.120291 0.208457 0.233242 O\n0.791542 0.911834 0.233242 O\n0.333333 0.666667 0.148644 O\n0.551470 0.709750 0.668770 O\n0.666667 0.333333 0.851355 O\n0.841720 0.290250 0.331230 O\n0.208457 0.120291 0.766758 O\n",
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"structure_string": "Cr5 Si4 O14\n1.0\n5.626462 -0.012913 0.017015\n-2.047842 7.056960 0.013845\n-0.101498 -3.079653 7.144890\nCr Si O\n5 4 14\ndirect\n0.000000 0.000000 0.000000 Cr\n0.077050 0.396232 0.807587 Cr\n0.650866 0.588368 0.699440 Cr\n0.349134 0.411633 0.300561 Cr\n0.922951 0.603769 0.192415 Cr\n0.499615 0.231530 0.863271 Si\n0.777703 0.211394 0.392453 Si\n0.222297 0.788607 0.607549 Si\n0.500385 0.768472 0.136730 Si\n0.459420 0.992256 0.726585 O\n0.589707 0.637417 0.244007 O\n0.997990 0.782323 0.745867 O\n0.329126 0.588710 0.566795 O\n0.677832 0.777350 0.969565 O\n0.322169 0.222651 0.030436 O\n0.540580 0.007746 0.273417 O\n0.002010 0.217679 0.254134 O\n0.410293 0.362585 0.755994 O\n0.208493 0.645783 0.045528 O\n0.791508 0.354219 0.954473 O\n0.876170 0.208740 0.585035 O\n0.670874 0.411291 0.433206 O\n0.123830 0.791262 0.414966 O\n",
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"structure_string": "La3 Nb1 Ga5 O14\n1.0\n8.294819 0.000000 0.000000\n-4.147410 7.183524 0.000000\n-0.000000 -0.000000 5.237659\nLa Nb Ga O\n3 1 5 14\ndirect\n0.574874 -0.000000 -0.000000 La\n-0.000000 0.574874 -0.000000 La\n0.425126 0.425126 -0.000000 La\n0.000000 0.000000 0.000000 Nb\n0.333333 0.666666 0.530909 Ga\n0.666667 0.333333 0.469091 Ga\n0.244081 -0.000000 0.500000 Ga\n-0.000000 0.244080 0.500000 Ga\n0.755919 0.755919 0.500000 Ga\n0.686427 0.541672 0.299531 O\n0.144754 0.458327 0.700469 O\n0.855246 0.313573 0.299531 O\n0.458327 0.144754 0.299531 O\n0.666667 0.333333 0.818184 O\n0.333333 0.666666 0.181816 O\n0.224185 0.146907 0.756807 O\n0.922722 0.775815 0.756807 O\n0.077277 0.853092 0.243193 O\n0.313573 0.855245 0.700469 O\n0.775815 0.922722 0.243193 O\n0.146907 0.224185 0.243193 O\n0.853093 0.077278 0.756807 O\n0.541673 0.686426 0.700469 O\n",
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"created_at": "2022-09-04T14:38:16.708267Z",
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"structure_string": "Zn4 P6 N12 O1\n1.0\n6.595938 0.000000 -2.332016\n-3.297969 5.712251 -2.332016\n0.000000 -0.000000 6.996049\nZn P N O\n4 6 12 1\ndirect\n0.000000 0.000000 0.702838 Zn\n-0.000000 0.702838 -0.000000 Zn\n0.702838 -0.000000 -0.000000 Zn\n0.297162 0.297162 0.297162 Zn\n0.750000 0.500000 0.249999 P\n0.250000 0.500000 0.750000 P\n0.250000 0.750000 0.500000 P\n0.500000 0.250000 0.750000 P\n0.500000 0.750000 0.249999 P\n0.750000 0.250000 0.500000 P\n0.274713 0.539511 0.539510 N\n-0.000000 0.460489 0.735203 N\n0.725287 0.264797 0.264796 N\n0.460489 0.735203 -0.000001 N\n0.539511 0.539511 0.274713 N\n0.539511 0.274713 0.539510 N\n0.735203 0.460489 -0.000001 N\n0.264797 0.264797 0.725287 N\n-0.000000 0.735203 0.460489 N\n0.735204 -0.000000 0.460489 N\n0.460489 -0.000000 0.735203 N\n0.264797 0.725287 0.264796 N\n0.000000 0.000000 0.000000 O\n",
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"structure_string": "Mg1 Te1 H12 O9\n1.0\n5.908585 -0.055287 -0.811275\n-0.922805 5.836340 -0.811275\n-0.047682 -0.055287 5.963830\nMg Te H O\n1 1 12 9\ndirect\n0.002956 0.002956 0.002956 Mg\n0.553387 0.553387 0.553386 Te\n0.031900 0.538961 0.957487 H\n0.957488 0.031900 0.538961 H\n0.632312 0.737348 0.127370 H\n0.127371 0.632312 0.737348 H\n0.176003 0.814579 0.384308 H\n0.422779 0.283104 0.080128 H\n0.080128 0.422779 0.283104 H\n0.283105 0.080128 0.422779 H\n0.384309 0.176003 0.814579 H\n0.814580 0.384309 0.176003 H\n0.737349 0.127371 0.632312 H\n0.538961 0.957487 0.031899 H\n0.141813 0.965214 0.340112 O\n0.965215 0.340113 0.141813 O\n0.340114 0.141813 0.965214 O\n0.874730 0.050729 0.672354 O\n0.050729 0.672354 0.874728 O\n0.672355 0.874729 0.050728 O\n0.501508 0.239254 0.589752 O\n0.239254 0.589753 0.501507 O\n0.589753 0.501508 0.239254 O\n",
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"structure_string": "Sr3 Ta1 Ga3 Si2 O14\n1.0\n4.180746 -7.241265 -0.000000\n4.180746 7.241265 0.000000\n-0.000000 -0.000000 5.119142\nSr Ta Ga Si O\n3 1 3 2 14\ndirect\n0.428658 0.428658 0.000000 Sr\n0.000000 0.571343 0.000000 Sr\n0.571343 0.000000 0.000000 Sr\n0.000000 0.000000 0.000000 Ta\n0.746169 0.746169 0.500000 Ga\n0.253832 0.000000 0.500000 Ga\n0.000000 0.253832 0.500000 Ga\n0.333334 0.666667 0.463606 Si\n0.666667 0.333334 0.536393 Si\n0.692108 0.525716 0.672025 O\n0.666667 0.333334 0.221321 O\n0.333334 0.666667 0.778678 O\n0.307894 0.833608 0.327975 O\n0.166393 0.474285 0.327975 O\n0.525716 0.692108 0.327975 O\n0.093560 0.871360 0.769250 O\n0.871360 0.093560 0.230749 O\n0.222200 0.128640 0.230749 O\n0.833608 0.307894 0.672025 O\n0.128640 0.222200 0.769250 O\n0.777801 0.906441 0.769250 O\n0.906441 0.777801 0.230749 O\n0.474285 0.166393 0.672025 O\n",
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"structure_string": "La3 Ga5 Sn1 O14\n1.0\n8.315061 -0.000000 0.000000\n-4.157531 7.201054 0.000000\n0.000000 0.000000 5.213275\nLa Ga Sn O\n3 5 1 14\ndirect\n0.428419 0.000000 0.000000 La\n0.571581 0.571581 0.000000 La\n-0.000000 0.428419 0.000000 La\n0.756253 0.000000 0.500000 Ga\n-0.000000 0.756253 0.500000 Ga\n0.243747 0.243747 0.500000 Ga\n0.333333 0.666666 0.470214 Ga\n0.666667 0.333333 0.529785 Ga\n0.000000 0.000000 0.000000 Sn\n0.854118 0.541635 0.698941 O\n0.687517 0.145882 0.698941 O\n0.080949 0.227845 0.757757 O\n0.333333 0.666666 0.820499 O\n0.145882 0.687517 0.301058 O\n0.541635 0.854118 0.301058 O\n0.312483 0.458365 0.301058 O\n0.227845 0.080949 0.242243 O\n0.919051 0.146896 0.242243 O\n0.853104 0.772154 0.242243 O\n0.146896 0.919050 0.757757 O\n0.772154 0.853103 0.757757 O\n0.666667 0.333333 0.179500 O\n0.458365 0.312483 0.698941 O\n",
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"created_at": "2022-09-04T14:35:44.842588Z",
"updated_at": "2022-09-04T14:35:44.842619Z",
"structure_string": "Ca4 Al6 S1 O12\n1.0\n7.394501 -0.000000 -2.614351\n-3.697251 6.403826 -2.614351\n-0.000000 -0.000000 7.843053\nCa Al S O\n4 6 1 12\ndirect\n0.352669 0.352669 0.352669 Ca\n0.647331 0.000000 0.000000 Ca\n0.000000 0.647331 0.000000 Ca\n0.000000 0.000000 0.647331 Ca\n0.750000 0.500000 0.250000 Al\n0.250000 0.500000 0.750000 Al\n0.750000 0.250000 0.500000 Al\n0.250000 0.750000 0.500000 Al\n0.500000 0.750000 0.250000 Al\n0.500000 0.250000 0.750000 Al\n0.000000 0.000000 0.000000 S\n0.277857 0.708973 0.277857 O\n0.000000 0.722144 0.431116 O\n0.722143 0.431116 0.000000 O\n0.431116 0.722144 0.000000 O\n0.568884 0.568884 0.291027 O\n0.431116 0.000000 0.722143 O\n0.000000 0.431116 0.722143 O\n0.291027 0.568884 0.568884 O\n0.568884 0.291027 0.568884 O\n0.277857 0.277857 0.708973 O\n0.708973 0.277857 0.277857 O\n0.722143 0.000000 0.431116 O\n",
"nsites": 23,
"nelements": 4,
"elements": [
"Ca",
"Al",
"S",
"O"
],
"chemical_system": "Al-Ca-O-S",
"density": 2.442385331699761,
"density_atomic": 0.061929031919547954,
"volume": 371.39285545233963,
"volume_molar": 9.724261099097054,
"formula_full": "Ca4 Al6 S1 O12",
"formula_reduced": "Ca4Al6SO12",
"formula_anonymous": "AB4C6D12",
"energy_above_hull": 2.0292495860869564,
"spacegroup": 217
}
]
}