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"structure_string": "Ba6 Na2 Ru2 O12\n1.0\n7.113569 -0.007397 -0.202744\n-0.208394 7.110519 -0.202744\n-0.007191 -0.007397 7.116453\nBa Na Ru O\n6 2 2 12\ndirect\n0.606785 0.249999 0.893216 Ba\n0.893216 0.606784 0.250001 Ba\n0.250001 0.893215 0.606785 Ba\n0.106785 0.393215 0.750000 Ba\n0.750000 0.106784 0.393216 Ba\n0.393216 0.750000 0.106785 Ba\n0.750001 0.749999 0.750001 Na\n0.250000 0.250000 0.250000 Na\n0.500000 0.500000 0.500000 Ru\n0.000000 0.000000 0.000000 Ru\n0.949386 0.265294 0.081637 O\n0.765295 0.449385 0.581637 O\n0.418364 0.234705 0.550614 O\n0.550614 0.418363 0.234706 O\n0.234706 0.550614 0.418364 O\n0.734706 0.918363 0.050615 O\n0.050615 0.734705 0.918364 O\n0.918364 0.050613 0.734706 O\n0.581637 0.765294 0.449386 O\n0.449386 0.581636 0.765295 O\n0.081637 0.949386 0.265295 O\n0.265294 0.081636 0.949386 O\n",
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"structure_string": "Na2 Sr6 Ir2 O12\n1.0\n6.795530 -0.001795 -0.096391\n-0.097743 6.794827 -0.096391\n-0.001769 -0.001795 6.796213\nNa Sr Ir O\n2 6 2 12\ndirect\n0.750000 0.750001 0.750000 Na\n0.250000 0.250000 0.250000 Na\n0.891388 0.608613 0.250000 Sr\n0.250000 0.891389 0.608612 Sr\n0.608612 0.250001 0.891388 Sr\n0.108612 0.391389 0.750000 Sr\n0.750000 0.108613 0.391388 Sr\n0.391388 0.750001 0.108612 Sr\n0.500000 0.500001 0.500000 Ir\n0.000000 0.000000 0.000000 Ir\n0.944692 0.280619 0.078053 O\n0.780618 0.444693 0.578053 O\n0.421947 0.219383 0.555308 O\n0.555309 0.421948 0.219382 O\n0.219382 0.555309 0.421947 O\n0.719382 0.921948 0.055309 O\n0.055309 0.719383 0.921947 O\n0.921947 0.055310 0.719382 O\n0.578053 0.780619 0.444692 O\n0.444692 0.578054 0.780618 O\n0.078053 0.944692 0.280618 O\n0.280618 0.078054 0.944691 O\n",
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"structure_string": "Sr6 In2 Ni2 O12\n1.0\n6.633726 0.036024 -0.292554\n-0.217892 6.851483 -0.210792\n-0.046105 0.036894 6.639999\nSr In Ni O\n6 2 2 12\ndirect\n0.620454 0.877982 0.252065 Sr\n0.879835 0.249997 0.620153 Sr\n0.247936 0.622016 0.879561 Sr\n0.120164 0.750002 0.379850 Sr\n0.752066 0.377982 0.120439 Sr\n0.379549 0.122015 0.747934 Sr\n0.254504 0.250006 0.245492 In\n0.745498 0.749993 0.754510 In\n0.500001 0.499999 0.500001 Ni\n1.000000 -0.000001 1.000000 Ni\n0.964532 0.085732 0.282230 O\n0.583449 0.454822 0.779251 O\n0.782228 0.585717 0.464540 O\n0.455598 0.796103 0.596755 O\n0.720746 0.045175 0.916550 O\n0.544404 0.203895 0.403247 O\n0.035471 0.914267 0.717773 O\n0.416554 0.545180 0.220749 O\n0.217771 0.414282 0.535461 O\n0.096746 0.296094 0.955582 O\n0.903253 0.703905 0.044420 O\n0.279256 0.954822 0.083450 O\n",
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"structure_string": "Ce8 S8 Cl4 O2\n1.0\n9.251590 -0.038560 0.000000\n-4.743774 7.942922 0.000000\n-0.000000 -0.000000 6.915962\nCe S Cl O\n8 8 4 2\ndirect\n0.317781 0.682219 0.710503 Ce\n0.682219 0.317781 0.210504 Ce\n0.195418 0.804582 0.263305 Ce\n0.192817 0.391861 0.244177 Ce\n0.608139 0.807183 0.244177 Ce\n0.804582 0.195418 0.763305 Ce\n0.807183 0.608138 0.744177 Ce\n0.391862 0.192817 0.744177 Ce\n0.869771 0.130229 0.140785 S\n0.130230 0.869770 0.640785 S\n0.948455 0.469846 0.479005 S\n0.530154 0.051545 0.479005 S\n0.051545 0.530154 0.979005 S\n0.469846 0.948454 0.979005 S\n0.461117 0.538883 0.958052 S\n0.538883 0.461117 0.458052 S\n0.132179 0.263374 0.639861 Cl\n0.736626 0.867821 0.639861 Cl\n0.867821 0.736625 0.139861 Cl\n0.263374 0.132179 0.139861 Cl\n0.334068 0.665932 0.365167 O\n0.665933 0.334067 0.865167 O\n",
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"structure_string": "Sm6 Ta2 O14\n1.0\n8.279102 -0.008111 0.000000\n-4.772944 6.764806 0.000000\n-0.000000 -0.000000 5.460428\nSm Ta O\n6 2 14\ndirect\n0.382023 0.617978 0.525860 Sm\n0.500000 0.000000 -0.000000 Sm\n0.882022 0.117978 0.474141 Sm\n0.617978 0.382022 0.474141 Sm\n0.000000 0.500000 -0.000000 Sm\n0.117979 0.882023 0.525860 Sm\n0.750001 0.750001 -0.000000 Ta\n0.250000 0.250000 -0.000000 Ta\n0.606692 0.839049 0.233248 O\n0.393309 0.160952 0.766752 O\n0.250001 0.750000 0.754502 O\n0.160952 0.393309 0.233248 O\n0.839049 0.606692 0.766752 O\n0.106692 0.339049 0.766752 O\n0.489292 0.510708 0.792660 O\n0.750000 0.250000 0.245499 O\n0.660952 0.893309 0.766752 O\n0.339049 0.106691 0.233248 O\n0.510708 0.489292 0.207340 O\n0.989292 0.010708 0.207340 O\n0.010709 0.989293 0.792660 O\n0.893309 0.660952 0.233248 O\n",
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"structure_string": "Sr6 Fe4 Cl4 O8\n1.0\n5.419472 -0.000128 1.374225\n0.000116 5.591047 0.000064\n-0.057707 -0.000130 11.600454\nSr Fe Cl O\n6 4 4 8\ndirect\n0.499999 0.500000 0.000001 Sr\n-0.000000 0.000000 0.000001 Sr\n0.151417 0.000000 0.697150 Sr\n0.651417 0.500000 0.697150 Sr\n0.348583 0.500000 0.302849 Sr\n0.848582 -0.000000 0.302849 Sr\n0.430710 -0.000000 0.138617 Fe\n0.069289 0.500000 0.861381 Fe\n0.930711 0.500000 0.138618 Fe\n0.569288 -0.000001 0.861383 Fe\n0.703710 1.000000 0.592577 Cl\n0.203710 0.500000 0.592576 Cl\n0.296290 -0.000000 0.407422 Cl\n0.796290 0.500000 0.407423 Cl\n0.173744 0.249998 0.152527 O\n0.826257 0.249999 0.847473 O\n0.326254 0.749996 0.847472 O\n0.326254 0.250004 0.847472 O\n0.826257 0.750001 0.847473 O\n0.673744 0.250003 0.152527 O\n0.173744 0.750003 0.152527 O\n0.673745 0.749997 0.152527 O\n",
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"created_at": "2022-09-04T14:38:49.910304Z",
"updated_at": "2022-09-04T14:38:49.910320Z",
"structure_string": "Sr6 Co2 Ru2 O12\n1.0\n6.785507 -0.000378 -0.252883\n-0.205939 6.648975 -0.338540\n-0.024311 0.004792 6.616460\nSr Co Ru O\n6 2 2 12\ndirect\n0.610148 0.882649 0.250998 Sr\n0.888137 0.247631 0.613347 Sr\n0.246787 0.616800 0.881661 Sr\n0.111857 0.752364 0.386652 Sr\n0.753212 0.383200 0.118338 Sr\n0.389853 0.117348 0.749004 Sr\n0.733172 0.734415 0.759765 Co\n0.266835 0.265583 0.240235 Co\n0.499995 0.500002 0.500002 Ru\n0.000001 0.000000 -0.000000 Ru\n0.939712 0.078474 0.282107 O\n0.592167 0.463643 0.792596 O\n0.785951 0.599250 0.472303 O\n0.453261 0.785245 0.590511 O\n0.715957 0.028074 0.898759 O\n0.546740 0.214761 0.409486 O\n0.060290 0.921521 0.717893 O\n0.407828 0.536366 0.207408 O\n0.214048 0.400746 0.527698 O\n0.094018 0.288334 0.969952 O\n0.905989 0.711664 0.030057 O\n0.284046 0.971928 0.101232 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Sr",
"Co",
"Ru",
"O"
],
"chemical_system": "Co-O-Ru-Sr",
"density": 5.773113545228215,
"density_atomic": 0.07370616832348575,
"volume": 298.48248118726195,
"volume_molar": 8.170470527744287,
"formula_full": "Sr6 Co2 Ru2 O12",
"formula_reduced": "Sr3CoRuO6",
"formula_anonymous": "ABC3D6",
"energy_above_hull": 2.0588537572727272,
"spacegroup": 2
}
]
}