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"structure_string": "H6 C13 S3 O1\n1.0\n3.574016 0.191502 1.235230\n1.101883 5.768145 1.206630\n0.678452 0.391818 12.847676\nH C S O\n6 13 3 1\ndirect\n0.450648 0.132065 0.138072 H\n0.400996 0.089082 0.783358 H\n0.893187 0.901615 0.632648 H\n0.394962 0.126090 0.980472 H\n0.454463 0.094662 0.343078 H\n0.898277 0.901858 0.430156 H\n0.078516 0.622575 0.042393 C\n0.134667 0.523294 0.645195 C\n0.139315 0.523358 0.448862 C\n0.171157 0.469487 0.755922 C\n0.166989 0.505947 0.145571 C\n0.180190 0.469714 0.341549 C\n0.995521 0.744014 0.483636 C\n0.992835 0.743922 0.592675 C\n0.331247 0.278773 0.186189 C\n0.306426 0.256003 0.815601 C\n0.336105 0.258376 0.297093 C\n0.298997 0.276158 0.923276 C\n0.154592 0.505639 0.947027 C\n0.270975 0.313708 0.555719 S\n0.030140 0.696850 0.834796 S\n0.025735 0.694516 0.244632 S\n0.923163 0.840083 0.035667 O\n",
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"structure_string": "Tb6 Mg1 Ge2 S14\n1.0\n9.870102 0.000000 0.000000\n-4.935050 8.547759 0.000000\n-0.000000 -0.000000 5.786284\nTb Mg Ge S\n6 1 2 14\ndirect\n0.864738 0.224487 0.258303 Tb\n0.359748 0.135262 0.258303 Tb\n0.775512 0.640252 0.258303 Tb\n0.135631 0.777950 0.765865 Tb\n0.642319 0.864369 0.765865 Tb\n0.222050 0.357681 0.765865 Tb\n0.000000 0.000000 0.476188 Mg\n0.666667 0.333333 0.836951 Ge\n0.333333 0.666667 0.346311 Ge\n0.480806 0.576659 0.506029 S\n0.577737 0.096211 -0.001104 S\n0.903789 0.481526 -0.001104 S\n0.518474 0.422262 -0.001104 S\n0.901362 0.153317 0.713747 S\n0.846683 0.748046 0.713747 S\n0.747689 0.903461 0.231296 S\n0.096539 0.844229 0.231296 S\n0.155771 0.252311 0.231296 S\n0.095852 0.519194 0.506029 S\n0.333333 0.666667 0.965152 S\n0.666667 0.333333 0.456824 S\n0.251954 0.098638 0.713747 S\n0.423341 0.904148 0.506029 S\n",
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"structure_string": "Li3 Mn2 P4 O14\n1.0\n4.924840 0.060859 -0.014370\n2.227712 6.669572 0.021676\n0.004012 0.110838 8.112020\nLi Mn P O\n3 2 4 14\ndirect\n0.167517 0.332922 0.145832 Li\n0.285406 0.905466 0.832064 Li\n0.823369 0.656896 0.635165 Li\n0.212867 0.277753 0.494395 Mn\n0.801344 0.730334 0.013873 Mn\n0.395803 0.474860 0.812234 P\n0.215367 0.920163 0.224002 P\n0.797036 0.089693 0.694017 P\n0.598323 0.516288 0.321472 P\n0.806888 0.461664 0.469693 O\n0.750780 0.489545 0.156585 O\n0.550115 0.631928 0.803023 O\n0.370453 0.927496 0.059867 O\n0.436100 0.755010 0.347071 O\n0.632937 0.253855 0.829116 O\n0.202775 0.496586 0.960911 O\n0.365207 0.415279 0.324898 O\n0.227879 0.479931 0.650768 O\n0.870409 0.886294 0.786613 O\n0.155106 0.120491 0.311668 O\n0.089385 0.119922 0.662418 O\n0.606199 0.105137 0.544349 O\n0.950611 0.860012 0.200282 O\n",
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"created_at": "2022-09-04T14:37:18.795275Z",
"updated_at": "2022-09-04T14:37:18.795301Z",
"structure_string": "Sr1 Nb6 O16\n1.0\n3.922420 0.000000 0.000000\n0.000000 8.576791 -3.209449\n0.000000 0.059500 9.157420\nSr Nb O\n1 6 16\ndirect\n0.500000 0.398505 0.601495 Sr\n0.000000 0.627398 0.999894 Nb\n0.000000 0.207842 0.792158 Nb\n0.000000 0.741519 0.621213 Nb\n0.000000 0.378787 0.258481 Nb\n0.000000 0.000105 0.372601 Nb\n0.000000 0.994219 0.005781 Nb\n0.000000 0.188423 0.557154 O\n0.000000 0.236760 0.014207 O\n0.000000 0.985793 0.763240 O\n0.500000 0.625761 0.001653 O\n0.000000 0.509916 0.490084 O\n0.500000 0.707334 0.633589 O\n0.500000 0.224469 0.775531 O\n0.500000 0.003802 0.996198 O\n0.000000 0.442846 0.811577 O\n0.000000 0.145646 0.238320 O\n0.000000 0.761680 0.854354 O\n0.000000 0.830456 0.463253 O\n0.000000 0.536747 0.169544 O\n0.000000 0.857235 0.142764 O\n0.500000 0.366411 0.292666 O\n0.500000 0.998346 0.374238 O\n",
"nsites": 23,
"nelements": 3,
"elements": [
"Sr",
"Nb",
"O"
],
"chemical_system": "Nb-O-Sr",
"density": 4.844965086539578,
"density_atomic": 0.07447682182784258,
"volume": 308.82091146646684,
"volume_molar": 8.085926080358963,
"formula_full": "Sr1 Nb6 O16",
"formula_reduced": "SrNb6O16",
"formula_anonymous": "AB6C16",
"energy_above_hull": 3.8063764656521744,
"spacegroup": 38
}
]
}