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{
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{
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{
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"structure_string": "Sn1 H8 C5 O4\n1.0\n4.907649 0.071408 -0.210428\n-0.837061 5.707878 -1.881113\n-0.095160 -0.246941 6.499301\nSn H C O\n1 8 5 4\ndirect\n0.248606 0.922059 0.098316 Sn\n0.028908 0.238346 0.973959 H\n0.386223 0.262237 0.928637 H\n0.550382 0.621085 0.204298 H\n0.142609 0.028902 0.735092 H\n0.213448 0.602724 0.299345 H\n0.553286 0.419762 0.586291 H\n0.693788 0.225064 0.695272 H\n0.471025 0.845741 0.450027 H\n0.391215 0.720927 0.285638 C\n0.197353 0.140649 0.907703 C\n0.947844 0.551429 0.772917 C\n0.840215 0.213000 0.391923 C\n0.745550 0.351918 0.611308 C\n0.681817 0.171803 0.218627 O\n0.197413 0.593626 0.743988 O\n0.850842 0.680360 0.948942 O\n0.072846 0.134900 0.393684 O\n",
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{
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"structure_string": "Na2 Tm2 Ti4 O12\n1.0\n5.266078 -0.000000 0.000000\n0.000000 5.505642 0.000000\n-0.000000 -0.000000 7.562058\nNa Tm Ti O\n2 2 4 12\ndirect\n0.493964 0.712817 0.500000 Na\n0.993964 0.287182 -0.000000 Na\n0.018460 0.174672 0.500000 Tm\n0.518460 0.825328 -0.000000 Tm\n0.511443 0.265312 0.752371 Ti\n0.011443 0.734688 0.252371 Ti\n0.511443 0.265312 0.247629 Ti\n0.011443 0.734688 0.747629 Ti\n0.609625 0.278749 0.500000 O\n0.917687 0.777104 0.500000 O\n0.282665 0.961430 0.706597 O\n0.186025 0.440265 0.306013 O\n0.686025 0.559735 0.193987 O\n0.282665 0.961430 0.293404 O\n0.686025 0.559735 0.806013 O\n0.782665 0.038569 0.206597 O\n0.109625 0.721251 -0.000000 O\n0.186025 0.440265 0.693987 O\n0.782665 0.038569 0.793404 O\n0.417687 0.222895 -0.000000 O\n",
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{
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"structure_string": "Rb2 Tb1 Ag1 Cl6\n1.0\n6.507590 -0.000000 3.757159\n2.169197 6.135415 3.757159\n-0.000000 -0.000000 7.514318\nTb Rb Ag Cl\n1 2 1 6\ndirect\n0.000000 0.000000 0.000000 Tb\n0.750001 0.749999 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Ag\n0.752893 0.247107 0.247108 Cl\n0.247108 0.247107 0.752893 Cl\n0.247108 0.752892 0.752893 Cl\n0.247108 0.752892 0.247108 Cl\n0.752893 0.247107 0.752893 Cl\n0.752893 0.752892 0.247108 Cl\n",
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{
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"updated_at": "2022-09-04T14:38:47.137746Z",
"structure_string": "Y6 Cu2 Si2 Se14\n1.0\n10.323705 -0.000000 0.000000\n-5.161853 8.940590 0.000000\n-0.000000 -0.000000 6.014837\nY Cu Si Se\n6 2 2 14\ndirect\n0.222517 0.356227 0.923117 Y\n0.643773 0.866290 0.923117 Y\n0.866290 0.222517 0.423117 Y\n0.777483 0.643773 0.423117 Y\n0.133710 0.777483 0.923117 Y\n0.356227 0.133710 0.423117 Y\n0.000000 0.000000 0.969587 Cu\n0.000000 0.000000 0.469586 Cu\n0.666666 0.333333 0.834646 Si\n0.333333 0.666667 0.334646 Si\n0.100634 0.837668 0.452945 Se\n0.899366 0.162332 0.952945 Se\n0.666666 0.333333 0.213121 Se\n0.901200 0.478746 0.678791 Se\n0.333333 0.666667 0.713121 Se\n0.577545 0.098799 0.678791 Se\n0.422455 0.901201 0.178791 Se\n0.478746 0.577545 0.178791 Se\n0.162332 0.262965 0.452945 Se\n0.262965 0.100633 0.952945 Se\n0.098799 0.521254 0.178791 Se\n0.837668 0.737035 0.952945 Se\n0.737035 0.899367 0.452945 Se\n0.521254 0.422455 0.678791 Se\n",
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{
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"created_at": "2022-09-04T14:38:46.922035Z",
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"structure_string": "Li4 Ti2 Fe6 O16\n1.0\n5.724759 0.029874 -0.021936\n2.831819 4.714080 -1.662303\n0.039490 -0.002534 9.915199\nLi Ti Fe O\n4 2 6 16\ndirect\n0.314744 0.370402 0.561739 Li\n0.814860 0.370430 0.061746 Li\n0.185172 0.629599 0.938258 Li\n0.685231 0.629567 0.438256 Li\n0.749903 0.500037 0.749989 Ti\n0.250123 0.499962 0.250002 Ti\n0.500012 0.000001 0.000002 Fe\n0.250049 0.999991 0.249998 Fe\n0.749944 0.000019 0.750005 Fe\n0.750086 0.999962 0.250002 Fe\n0.249911 0.000034 0.750002 Fe\n-0.000020 -0.000006 0.499998 Fe\n0.113458 0.231962 0.628815 O\n0.345520 0.768014 0.371170 O\n0.845478 0.767996 0.871146 O\n0.886526 0.768009 0.371174 O\n0.386410 0.768115 0.871200 O\n0.613618 0.231895 0.128807 O\n0.154541 0.232003 0.128855 O\n0.604372 0.791431 0.131911 O\n0.384071 0.231920 0.358324 O\n0.883914 0.231998 0.858330 O\n0.895741 0.208561 0.368092 O\n0.395625 0.208573 0.868097 O\n0.615923 0.768083 0.641677 O\n0.104251 0.791438 0.631904 O\n0.654455 0.231996 0.628834 O\n0.116086 0.768008 0.141670 O\n",
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{
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"structure_string": "Li4 Ni4 Bi2 O12\n1.0\n5.332028 -0.009484 -0.005323\n-2.613236 4.647761 -0.005445\n0.000311 0.000843 9.937691\nLi Ni Bi O\n4 4 2 12\ndirect\n0.650190 0.151673 0.749958 Li\n0.848300 0.349837 0.250045 Li\n0.153487 0.652004 0.749985 Li\n0.348016 0.846489 0.250017 Li\n0.837553 0.162429 0.499998 Ni\n0.333810 0.666207 -0.000001 Ni\n0.662457 0.337563 -0.000002 Ni\n0.166174 0.833802 0.499998 Ni\n0.996889 0.003134 0.000006 Bi\n0.503113 0.496868 0.500004 Bi\n0.970162 0.343145 0.886780 O\n0.656866 0.029857 0.113219 O\n0.029877 0.657664 0.109296 O\n0.843723 0.470734 0.613235 O\n0.529247 0.156266 0.386765 O\n0.145798 0.132258 0.600793 O\n0.867713 0.854172 0.399207 O\n0.631404 0.644928 0.899198 O\n0.355102 0.368624 0.100800 O\n0.157093 0.529311 0.390691 O\n0.342346 0.970141 0.890703 O\n0.470671 0.842894 0.609310 O\n",
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{
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"structure_string": "Li7 Mn2 Co3 O12\n1.0\n5.066876 -0.005806 2.498686\n0.597610 6.037513 1.984208\n0.005388 -0.007348 6.403467\nLi Mn Co O\n7 2 3 12\ndirect\n0.582564 0.331184 0.169105 Li\n0.731124 0.018187 0.507587 Li\n0.922650 0.650661 0.837654 Li\n0.084022 0.335077 0.164318 Li\n0.257047 0.009539 0.495888 Li\n0.416278 0.655841 0.824318 Li\n0.340377 0.333268 0.666998 Li\n0.003886 0.008264 0.992682 Mn\n0.169880 0.657781 0.340021 Mn\n0.665041 0.664283 0.335423 Co\n0.833179 0.333048 0.666849 Co\n0.497186 0.002379 0.999141 Co\n0.955838 0.315689 0.913881 O\n0.861433 0.013148 0.766753 O\n0.030268 0.681163 0.097191 O\n0.194673 0.351433 0.418650 O\n0.360814 0.993099 0.773909 O\n0.529105 0.678397 0.103225 O\n0.714179 0.350285 0.425040 O\n0.296385 0.673198 0.558779 O\n0.480857 0.315886 0.908814 O\n0.637727 0.986489 0.233278 O\n0.804034 0.653323 0.567348 O\n0.131469 0.988359 0.233162 O\n",
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"Sr",
"Y",
"Rh",
"O"
],
"chemical_system": "O-Rh-Sr-Y",
"density": 5.778790019256942,
"density_atomic": 0.06951697393486773,
"volume": 316.46947147918684,
"volume_molar": 8.662835015865767,
"formula_full": "Sr6 Y2 Rh2 O12",
"formula_reduced": "Sr3YRhO6",
"formula_anonymous": "ABC3D6",
"energy_above_hull": 1.7860298527272722,
"spacegroup": 167
}
]
}