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"structure_string": "Sm6 Ta2 O14\n1.0\n5.377973 3.839210 0.000000\n-5.377973 3.839210 0.000000\n0.000000 0.000000 7.611757\nSm Ta O\n6 2 14\ndirect\n0.001159 0.463805 0.491616 Sm\n0.536195 0.998841 0.508384 Sm\n0.469055 0.469055 0.750000 Sm\n0.530945 0.530945 0.250000 Sm\n0.998841 0.536195 0.991616 Sm\n0.463805 0.001159 0.008384 Sm\n0.001502 0.001502 0.250000 Ta\n0.998498 0.998498 0.750000 Ta\n0.305002 0.051658 0.291098 O\n0.948342 0.694998 0.708902 O\n0.629513 0.370487 0.000000 O\n0.919927 0.676723 0.273699 O\n0.323277 0.080073 0.726301 O\n0.080073 0.323277 0.773699 O\n0.051658 0.305002 0.208902 O\n0.370487 0.629513 0.500000 O\n0.694998 0.948342 0.791099 O\n0.637264 0.362736 0.500000 O\n0.362736 0.637264 0.000000 O\n0.062670 0.937330 0.000000 O\n0.676723 0.919927 0.226301 O\n0.937330 0.062670 0.500000 O\n",
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"structure_string": "Ga18 Rh4\n1.0\n6.465560 0.000000 0.000000\n0.000000 6.476755 0.340012\n-0.000000 -0.052518 8.917440\nGa Rh\n18 4\ndirect\n0.500000 -0.000000 0.500000 Ga\n0.604853 0.202756 0.957580 Ga\n0.104853 0.797244 0.542420 Ga\n0.395147 0.797245 0.042420 Ga\n0.895147 0.202756 0.457580 Ga\n0.197587 0.396508 0.004879 Ga\n0.697587 0.603493 0.495121 Ga\n0.802413 0.603493 0.995121 Ga\n0.284430 0.101757 0.772821 Ga\n0.302413 0.396507 0.504879 Ga\n0.715570 0.898243 0.227178 Ga\n0.215570 0.101757 0.272821 Ga\n0.990502 0.398609 0.727739 Ga\n0.490502 0.601391 0.772260 Ga\n0.009498 0.601391 0.272260 Ga\n0.509498 0.398609 0.227739 Ga\n0.000000 0.000000 0.000000 Ga\n0.784430 0.898243 0.727178 Ga\n0.128311 0.739593 0.831110 Rh\n0.871689 0.260407 0.168890 Rh\n0.371689 0.739593 0.331110 Rh\n0.628311 0.260407 0.668890 Rh\n",
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"structure_string": "Mo2 Pb6 Cl4 O10\n1.0\n5.632647 0.000000 0.000000\n-2.816324 6.552494 -0.000000\n0.000000 0.000000 11.130250\nMo Pb Cl O\n2 6 4 10\ndirect\n0.233735 0.467470 0.250000 Mo\n0.766265 0.532530 0.750000 Mo\n0.349456 0.698911 0.532809 Pb\n0.650544 0.301089 0.032809 Pb\n0.349456 0.698911 0.967191 Pb\n0.100802 0.201604 0.750000 Pb\n0.650544 0.301089 0.467191 Pb\n0.899199 0.798395 0.250000 Pb\n0.000000 0.000000 0.000000 Cl\n0.517840 0.035680 0.750000 Cl\n0.482161 0.964319 0.250000 Cl\n0.000000 0.000000 0.500000 Cl\n0.103722 0.207444 0.250000 O\n0.037768 0.541645 0.368839 O\n0.496124 0.458354 0.631161 O\n0.962232 0.458354 0.868839 O\n0.962232 0.458354 0.631161 O\n0.896278 0.792556 0.750000 O\n0.496124 0.458354 0.868839 O\n0.037768 0.541645 0.131161 O\n0.503876 0.541645 0.368839 O\n0.503876 0.541645 0.131161 O\n",
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"structure_string": "Na2 Sr6 Bi2 O12\n1.0\n7.007306 -0.008358 -0.163340\n-0.166997 7.005322 -0.163340\n-0.008171 -0.008358 7.009206\nNa Sr Bi O\n2 6 2 12\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.749999 0.750000 Na\n0.750000 0.398919 0.101080 Sr\n0.898920 0.250000 0.601081 Sr\n0.101080 0.750000 0.398920 Sr\n0.250000 0.601080 0.898920 Sr\n0.398920 0.101080 0.750000 Sr\n0.601080 0.898919 0.250000 Sr\n0.000000 0.000000 0.000000 Bi\n0.500000 0.500000 0.500000 Bi\n0.445515 0.793564 0.573112 O\n0.926888 0.706435 0.054485 O\n0.293564 0.945514 0.073112 O\n0.945515 0.073111 0.293565 O\n0.426888 0.554485 0.206436 O\n0.573112 0.445514 0.793565 O\n0.073112 0.293564 0.945515 O\n0.206436 0.426888 0.554486 O\n0.793565 0.573111 0.445515 O\n0.054485 0.926888 0.706436 O\n0.554486 0.206435 0.426888 O\n0.706436 0.054485 0.926889 O\n",
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"structure_string": "Ca4 Sb4 O14\n1.0\n6.400051 -0.000000 3.693795\n2.227269 6.082871 3.532345\n0.007567 0.003187 7.378309\nCa Sb O\n4 4 14\ndirect\n0.500000 0.500000 0.500001 Ca\n0.000000 0.000000 0.000000 Ca\n0.000000 0.500000 0.000000 Ca\n0.500000 0.500000 0.000001 Ca\n0.500000 -0.000000 0.000000 Sb\n0.000000 0.000000 0.500000 Sb\n0.500000 0.000000 0.500000 Sb\n0.000000 0.500000 0.500000 Sb\n0.594542 0.675472 0.135444 O\n0.405458 0.324528 0.864557 O\n0.905458 0.364557 0.824528 O\n0.328796 0.320583 0.442995 O\n0.250000 0.900704 0.599297 O\n0.592374 0.057006 0.179418 O\n0.828796 0.942994 0.820584 O\n0.907626 0.320583 0.442995 O\n0.671204 0.679417 0.557007 O\n0.407626 0.942994 0.820583 O\n0.171204 0.057006 0.179417 O\n0.092374 0.679417 0.557006 O\n0.750000 0.099296 0.400704 O\n0.094542 0.635443 0.175473 O\n",
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"created_at": "2022-09-04T14:38:10.781646Z",
"updated_at": "2022-09-04T14:38:10.781670Z",
"structure_string": "Yb4 V4 O14\n1.0\n6.094993 -0.000000 3.518946\n2.031665 5.746414 3.518946\n-0.000000 -0.000000 7.037891\nYb V O\n4 4 14\ndirect\n0.000000 0.000000 0.000000 Yb\n0.500000 0.000000 0.000001 Yb\n-0.000000 0.499999 0.000002 Yb\n0.000000 0.000000 0.500001 Yb\n0.500001 0.499999 0.500001 V\n0.500001 0.499999 0.000002 V\n-0.000000 0.499999 0.500000 V\n0.500000 0.000000 0.500000 V\n0.566100 0.183901 0.566100 O\n0.183901 0.566099 0.183900 O\n0.183899 0.183901 0.566100 O\n0.874999 0.874999 0.875003 O\n0.433900 0.433899 0.816101 O\n0.816100 0.433899 0.433901 O\n0.433900 0.816100 0.433901 O\n0.816100 0.433899 0.816101 O\n0.433900 0.816100 0.816101 O\n0.566100 0.566099 0.183901 O\n0.816099 0.816100 0.433901 O\n0.124999 0.125000 0.125001 O\n0.566100 0.183901 0.183900 O\n0.183901 0.566099 0.566101 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Yb",
"V",
"O"
],
"chemical_system": "O-V-Yb",
"density": 7.54436181463113,
"density_atomic": 0.08925036929244845,
"volume": 246.49757949921937,
"volume_molar": 6.747468730652679,
"formula_full": "Yb4 V4 O14",
"formula_reduced": "Yb2V2O7",
"formula_anonymous": "A2B2C7",
"energy_above_hull": 2.3723813,
"spacegroup": 227
}
]
}