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"structure_string": "Mn2 Ga2 H8 O4 F10\n1.0\n5.809553 -0.000000 2.984989\n1.858878 6.230777 3.528082\n-0.128750 -0.018526 7.396515\nMn Ga H O F\n2 2 8 4 10\ndirect\n0.000000 0.500000 0.500000 Mn\n0.500000 0.000000 0.000000 Mn\n0.500000 -0.000000 0.500001 Ga\n0.500000 0.500000 -0.000000 Ga\n0.290562 0.489130 0.697599 H\n0.977291 0.010869 0.802402 H\n0.290562 0.697599 0.489131 H\n0.977291 0.802402 0.010869 H\n0.709438 0.510870 0.302401 H\n0.022709 0.989131 0.197598 H\n0.022709 0.197598 0.989131 H\n0.709438 0.302401 0.510870 H\n0.873031 0.928802 0.928802 O\n0.230634 0.571198 0.571198 O\n0.126969 0.071198 0.071198 O\n0.769366 0.428802 0.428802 O\n0.577620 0.658878 0.089801 F\n0.433160 0.750000 0.750000 F\n0.173700 0.589801 0.158877 F\n0.422380 0.910199 0.341123 F\n0.173700 0.158877 0.589801 F\n0.422380 0.341122 0.910200 F\n0.826299 0.410199 0.841123 F\n0.577620 0.089801 0.658878 F\n0.826299 0.841123 0.410199 F\n0.566839 0.250000 0.250000 F\n",
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{
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"structure_string": "K2 Ta1 Ag1 Cl6\n1.0\n6.285832 0.000000 3.629127\n2.095277 5.926339 3.629127\n-0.000000 -0.000000 7.258253\nK Ta Ag Cl\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 K\n0.500000 0.500000 0.500000 Ta\n0.000000 0.000000 0.000000 Ag\n0.259423 0.259423 0.740576 Cl\n0.259424 0.740577 0.740576 Cl\n0.740577 0.740577 0.259424 Cl\n0.259424 0.740577 0.259424 Cl\n0.740576 0.259423 0.740577 Cl\n0.740576 0.259423 0.259424 Cl\n",
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"structure_string": "Li4 Co4 Si4 O16\n1.0\n4.598137 0.000000 0.000000\n0.000000 5.885690 0.000000\n0.000000 0.000000 9.990649\nLi Co Si O\n4 4 4 16\ndirect\n0.019371 0.006527 0.220829 Li\n0.480629 0.006527 0.720829 Li\n0.519371 0.506527 0.279171 Li\n0.980630 0.506527 0.779171 Li\n-0.000002 0.256525 0.500002 Co\n0.500002 0.256525 0.000001 Co\n0.499998 0.756524 -0.000001 Co\n0.000002 0.756524 0.499999 Co\n0.922799 0.006529 0.912504 Si\n0.577202 0.006529 0.412504 Si\n0.422799 0.506529 0.587497 Si\n0.077202 0.506529 0.087497 Si\n0.778321 0.238887 0.852280 O\n0.782653 0.506531 0.581356 O\n0.717348 0.506531 0.081356 O\n0.721680 0.238887 0.352280 O\n0.721680 0.774172 0.352279 O\n0.760515 0.006531 0.561995 O\n0.239486 0.506531 0.438005 O\n0.221679 0.274172 0.147721 O\n0.278321 0.738887 0.647720 O\n0.282652 0.006531 0.918644 O\n0.217348 0.006531 0.418644 O\n0.221679 0.738887 0.147720 O\n0.778321 0.774172 0.852279 O\n0.260515 0.506531 0.938005 O\n0.278321 0.274172 0.647721 O\n0.739486 0.006531 0.061995 O\n",
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{
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{
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"structure_string": "Li4 Fe6 Sb2 O16\n1.0\n5.706186 0.000146 0.000046\n-2.852962 4.941515 -0.000173\n-0.000116 0.000088 9.588293\nLi Fe Sb O\n4 6 2 16\ndirect\n0.333340 0.666682 0.899225 Li\n-0.000033 0.000040 0.992253 Li\n0.000018 -0.000010 0.492251 Li\n0.666662 0.333348 0.399223 Li\n0.826191 0.652329 0.715647 Fe\n0.347693 0.173835 0.715645 Fe\n0.826194 0.173835 0.715651 Fe\n0.173809 0.347686 0.215647 Fe\n0.173813 0.826188 0.215645 Fe\n0.652310 0.826189 0.215648 Fe\n0.333345 0.666672 0.493663 Sb\n0.666655 0.333356 0.993662 Sb\n0.316705 0.158387 0.100387 O\n0.841613 0.683303 0.100390 O\n0.666682 0.333326 0.605073 O\n0.515387 0.030710 0.836775 O\n0.515368 0.484667 0.836760 O\n0.683299 0.841637 0.600391 O\n0.484636 0.515364 0.336764 O\n0.030689 0.515377 0.336773 O\n0.158377 0.316720 0.600396 O\n0.000039 0.000001 0.805265 O\n-0.000018 0.000020 0.305262 O\n0.333308 0.666682 0.105073 O\n0.969308 0.484640 0.836784 O\n0.158385 0.841626 0.600411 O\n0.484623 0.969312 0.336774 O\n0.841605 0.158386 0.100411 O\n",
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{
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"updated_at": "2022-09-04T14:38:19.705041Z",
"structure_string": "P4 Pt1 F12\n1.0\n6.651710 0.000000 -2.351735\n-3.325856 5.760551 -2.351735\n-0.000000 -0.000000 7.055205\nP Pt F\n4 1 12\ndirect\n0.000000 0.000000 0.680713 P\n-0.000000 0.680713 0.000000 P\n0.680713 -0.000000 0.000000 P\n0.319287 0.319287 0.319287 P\n0.000000 0.000000 0.000000 Pt\n0.498425 0.291262 0.498425 F\n0.792837 0.501575 0.000001 F\n0.501575 0.792838 0.000001 F\n-0.000000 0.501575 0.792837 F\n0.207162 0.207162 0.708738 F\n0.291261 0.498425 0.498425 F\n0.792838 -0.000000 0.501575 F\n0.207162 0.708738 0.207163 F\n-0.000000 0.792838 0.501575 F\n0.498424 0.498425 0.291262 F\n0.708738 0.207162 0.207163 F\n0.501575 -0.000000 0.792838 F\n",
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{
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"structure_string": "Zn1 H18 C11 O4\n1.0\n4.088383 0.144292 0.434496\n1.239432 4.274930 0.452984\n0.486638 0.221650 15.694326\nZn H C O\n1 18 11 4\ndirect\n0.074529 -0.008742 0.156887 Zn\n0.055169 0.762383 0.493711 H\n0.219304 0.282194 0.410305 H\n0.795853 0.217939 0.927851 H\n0.721958 0.241255 0.725446 H\n0.122654 0.164908 0.765685 H\n0.991134 0.245853 0.568868 H\n0.404041 0.155373 0.603551 H\n0.476575 0.654973 0.523904 H\n0.418531 0.268506 0.879103 H\n0.179630 0.827324 0.931004 H\n0.544311 0.751209 0.985025 H\n0.503542 0.760761 0.791894 H\n0.898185 0.683052 0.834517 H\n0.794478 0.746275 0.644825 H\n0.203603 0.654076 0.681357 H\n0.287022 0.816856 0.342807 H\n0.727021 0.668614 0.361348 H\n0.645137 0.174855 0.438082 H\n0.199020 0.507603 0.042271 C\n0.378550 0.633988 0.962121 C\n0.583053 0.396958 0.897349 C\n0.720737 0.566878 0.816668 C\n0.899436 0.357428 0.743361 C\n0.415930 0.379275 0.426477 C\n0.176854 0.354186 0.586118 C\n0.280872 0.556158 0.507798 C\n0.504001 0.598822 0.349867 C\n0.590565 0.449855 0.264873 C\n0.017897 0.546103 0.663939 C\n0.289973 0.208173 0.060551 O\n0.832368 0.180851 0.262180 O\n0.430333 0.583234 0.200735 O\n0.962252 0.701600 0.087329 O\n",
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"structure_string": "Mn6 Zn4 O16\n1.0\n2.893798 -5.012204 -0.000000\n2.893798 5.012204 -0.000000\n0.000000 -0.000000 9.318819\nMn Zn O\n6 4 16\ndirect\n0.673084 0.836542 0.754851 Mn\n0.836542 0.673084 0.254851 Mn\n0.163459 0.836542 0.754851 Mn\n0.836542 0.163459 0.254851 Mn\n0.326917 0.163458 0.254851 Mn\n0.163458 0.326917 0.754851 Mn\n0.333334 0.666667 0.078386 Zn\n0.666667 0.333334 0.578386 Zn\n0.666667 0.333334 0.967543 Zn\n0.333334 0.666667 0.467543 Zn\n0.481970 0.518031 0.637431 O\n0.963941 0.481971 0.137431 O\n0.333334 0.666667 0.862064 O\n0.000000 0.000000 0.148977 O\n0.000000 0.000000 0.648977 O\n0.518031 0.481970 0.137431 O\n0.036060 0.518030 0.637431 O\n0.157430 0.842571 0.357560 O\n0.157429 0.314860 0.357560 O\n0.314860 0.157429 0.857560 O\n0.842571 0.157430 0.857560 O\n0.481971 0.963941 0.637431 O\n0.685141 0.842571 0.357560 O\n0.842571 0.685141 0.857560 O\n0.518030 0.036060 0.137431 O\n0.666667 0.333334 0.362064 O\n",
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"structure_string": "Li6 Fe2 P2 C2 O14\n1.0\n6.138158 0.000000 0.000000\n0.000000 4.986581 0.500674\n0.000000 0.521460 8.883901\nLi Fe P C O\n6 2 2 2 14\ndirect\n0.767088 0.073586 0.309672 Li\n0.232913 0.073586 0.309672 Li\n0.725131 0.289146 0.763004 Li\n0.274869 0.289146 0.763004 Li\n0.771206 0.770791 -0.047882 Li\n0.228794 0.770791 -0.047882 Li\n0.500000 0.551154 0.326505 Fe\n-0.000000 0.958547 0.645504 Fe\n0.500000 0.784081 0.625895 P\n-0.000000 0.525459 0.444665 P\n-0.000000 0.223730 0.010725 C\n0.500000 0.349496 0.061671 C\n0.500000 0.255644 0.936355 O\n0.300751 0.884995 0.713212 O\n0.699249 0.884995 0.713212 O\n-0.000000 0.380322 0.613512 O\n0.500000 0.476226 0.639988 O\n-0.000000 0.837299 0.440861 O\n0.500000 0.194227 0.192022 O\n0.798477 0.440982 0.361015 O\n0.201523 0.440982 0.361015 O\n-0.000000 0.104399 0.148265 O\n0.500000 0.613789 0.065571 O\n-0.000000 0.069285 0.901754 O\n0.500000 0.898810 0.453598 O\n-0.000000 0.483805 0.969671 O\n",
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"structure_string": "Na2 Se4 O12\n1.0\n5.121079 0.000000 0.000000\n-0.000000 5.205343 1.543112\n-0.000000 0.499478 10.288281\nNa Se O\n2 4 12\ndirect\n0.179752 -0.002142 0.482921 Na\n0.820248 -0.002142 -0.017079 Na\n0.533543 0.344454 0.685849 Se\n0.466457 0.344454 0.185849 Se\n0.092417 0.655323 0.800863 Se\n-0.092417 0.655323 0.300863 Se\n0.042997 0.372886 0.303104 O\n0.957003 0.372886 0.803104 O\n0.048686 0.913323 0.190937 O\n0.951314 0.913323 0.690937 O\n0.537781 0.098272 0.327150 O\n0.407356 0.654197 0.717777 O\n0.592644 0.654197 0.217777 O\n0.128726 0.671551 0.957168 O\n0.644984 0.343136 0.051229 O\n0.355016 0.343136 0.551229 O\n0.462219 0.098273 0.827150 O\n-0.128726 0.671551 0.457168 O\n",
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"density_atomic": 0.0665908636160218,
"volume": 270.3073518282047,
"volume_molar": 9.043494006512732,
"formula_full": "Na2 Se4 O12",
"formula_reduced": "Na(SeO3)2",
"formula_anonymous": "AB2C6",
"energy_above_hull": 2.087014081481482,
"spacegroup": 7
}
]
}