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{
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{
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{
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"structure_string": "K6 Pd4 O8\n1.0\n5.510714 -0.004366 -0.000000\n-2.079877 5.103146 0.000000\n0.000000 0.000000 11.411484\nK Pd O\n6 4 8\ndirect\n0.353082 0.646918 0.568407 K\n0.646917 0.353082 0.068407 K\n0.283635 0.716365 0.250000 K\n0.646917 0.353082 0.431593 K\n0.716364 0.283635 0.750000 K\n0.353082 0.646918 0.931593 K\n0.000000 0.000000 0.500000 Pd\n0.922293 0.077705 0.250000 Pd\n0.077705 0.922295 0.750000 Pd\n0.000000 0.000000 0.000000 Pd\n0.130286 0.296831 0.115197 O\n0.130286 0.296831 0.384803 O\n0.703168 0.869714 0.384803 O\n0.296831 0.130286 0.615196 O\n0.703168 0.869714 0.115197 O\n0.869712 0.703169 0.615196 O\n0.296831 0.130286 0.884803 O\n0.869712 0.703169 0.884803 O\n",
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{
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"structure_string": "Mn6 O4 F8\n1.0\n3.105796 0.000000 0.000000\n0.000000 4.812293 -0.000000\n0.000000 0.000000 14.270361\nMn O F\n6 4 8\ndirect\n0.000000 0.929597 0.842723 Mn\n0.000000 0.070403 0.157277 Mn\n0.000000 0.000000 0.500000 Mn\n0.500001 0.500000 0.000000 Mn\n0.500001 0.570402 0.342723 Mn\n0.500001 0.429597 0.657277 Mn\n0.500001 0.765672 0.902021 O\n0.000000 0.734327 0.402021 O\n0.500001 0.234327 0.097979 O\n0.000000 0.265672 0.597979 O\n0.500001 0.869059 0.228149 F\n0.500001 0.209116 0.434509 F\n0.500001 0.130941 0.771851 F\n0.000000 0.290883 0.934509 F\n0.000000 0.369059 0.271851 F\n0.000000 0.709116 0.065491 F\n0.000000 0.630940 0.728149 F\n0.500001 0.790883 0.565491 F\n",
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"structure_string": "Mn6 O4 F8\n1.0\n4.678277 0.010698 -0.019199\n0.010698 4.678277 -0.019199\n-0.038081 -0.038081 9.562714\nMn O F\n6 4 8\ndirect\n0.982926 0.950668 0.991990 Mn\n0.049333 0.017075 0.341344 Mn\n0.016870 0.983131 0.666667 Mn\n0.484032 0.525370 0.841947 Mn\n0.513926 0.486076 0.166667 Mn\n0.474631 0.515969 0.491386 Mn\n0.680352 0.674881 0.001870 O\n0.325120 0.319649 0.331463 O\n0.203999 0.821481 0.500569 O\n0.178520 0.796003 0.832764 O\n0.793243 0.222313 0.510156 F\n0.210976 0.789026 0.166667 F\n0.279551 0.266248 0.004250 F\n0.295192 0.322348 0.679103 F\n0.733754 0.720450 0.329083 F\n0.677654 0.704809 0.654230 F\n0.822243 0.177759 0.166667 F\n0.777689 0.206758 0.823176 F\n",
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"created_at": "2022-09-04T14:36:19.150327Z",
"updated_at": "2022-09-04T14:36:19.150362Z",
"structure_string": "Na6 Sc4 B6 O18\n1.0\n7.388136 0.016974 3.856449\n2.344671 7.006237 3.856449\n0.023522 0.016974 8.334038\nNa Sc B O\n6 4 6 18\ndirect\n0.917895 0.582106 0.250000 Na\n0.082106 0.417894 0.750000 Na\n0.582106 0.249999 0.917895 Na\n0.750000 0.082105 0.417894 Na\n0.250000 0.917894 0.582106 Na\n0.417894 0.750000 0.082106 Na\n0.827436 0.827435 0.827436 Sc\n0.172565 0.172565 0.172565 Sc\n0.672565 0.672564 0.672565 Sc\n0.327435 0.327435 0.327436 Sc\n0.090666 0.750000 0.409334 B\n0.250000 0.590666 0.909335 B\n0.750000 0.409334 0.090666 B\n0.909335 0.249999 0.590666 B\n0.590666 0.909334 0.250000 B\n0.409334 0.090665 0.750000 B\n0.314995 0.156768 0.904457 O\n0.429570 0.070430 0.250000 O\n0.070430 0.250000 0.429570 O\n0.404456 0.656768 0.814996 O\n0.570430 0.929570 0.750001 O\n0.685005 0.843232 0.095544 O\n0.185005 0.595544 0.343232 O\n0.343232 0.185004 0.595544 O\n0.156768 0.904456 0.314996 O\n0.595544 0.343232 0.185005 O\n0.750000 0.570429 0.929571 O\n0.656768 0.814995 0.404456 O\n0.904457 0.314995 0.156768 O\n0.843232 0.095543 0.685005 O\n0.814996 0.404456 0.656769 O\n0.095544 0.685004 0.843232 O\n0.250000 0.429570 0.070430 O\n0.929570 0.750000 0.570430 O\n",
"nsites": 34,
"nelements": 4,
"elements": [
"Na",
"Sc",
"B",
"O"
],
"chemical_system": "B-Na-O-Sc",
"density": 2.5891384638524872,
"density_atomic": 0.07905152226030646,
"volume": 430.0992444907309,
"volume_molar": 7.617994679684811,
"formula_full": "Na6 Sc4 B6 O18",
"formula_reduced": "Na3Sc2(BO3)3",
"formula_anonymous": "A2B3C3D9",
"energy_above_hull": 2.648969808823529,
"spacegroup": 167
}
]
}