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{
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"structure_string": "Nd4 Th4 O14\n1.0\n3.907363 0.000000 0.000000\n0.000000 7.994090 -0.000000\n0.000000 0.000000 11.304064\nNd Th O\n4 4 14\ndirect\n0.000000 0.250000 0.730524 Nd\n0.500000 0.500000 0.000000 Nd\n0.000000 0.750000 0.269476 Nd\n0.500000 0.000000 0.000000 Nd\n0.000000 0.250000 0.247253 Th\n0.000000 0.750000 0.752747 Th\n0.500000 0.500000 0.500000 Th\n0.500000 0.000000 0.500000 Th\n0.500000 0.250000 0.623622 O\n0.500000 0.750000 0.886331 O\n0.000000 0.035081 0.872850 O\n0.000000 0.964919 0.127149 O\n0.000000 0.535081 0.127149 O\n0.500000 0.250000 0.113669 O\n0.000000 0.512280 0.621823 O\n0.000000 0.012280 0.378177 O\n0.000000 0.487720 0.378177 O\n0.000000 0.987720 0.621823 O\n0.500000 0.750000 0.631507 O\n0.000000 0.464919 0.872850 O\n0.500000 0.750000 0.376378 O\n0.500000 0.250000 0.368492 O\n",
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"structure_string": "Ni2 W4 O16\n1.0\n0.000000 4.896652 -0.033209\n5.639928 0.000000 0.000000\n0.000000 -4.800476 -8.845807\nNi W O\n2 4 16\ndirect\n-0.000000 0.661954 0.250000 Ni\n-0.000000 0.338046 0.750000 Ni\n0.743645 0.811614 0.510627 W\n0.256355 0.811614 0.989374 W\n0.256355 0.188386 0.489373 W\n0.743645 0.188386 0.010627 W\n0.449745 0.887230 0.881319 O\n0.550254 0.112770 0.118681 O\n0.011328 0.580826 0.625437 O\n-0.011329 0.580826 0.874564 O\n-0.011328 0.419174 0.374563 O\n0.011328 0.419174 0.125437 O\n0.028113 0.892417 0.111135 O\n0.028113 0.107584 0.611135 O\n0.971886 0.107584 0.888866 O\n0.449746 0.112770 0.381319 O\n0.569989 0.354864 0.639345 O\n0.430010 0.354864 0.860656 O\n0.430011 0.645136 0.360656 O\n0.569989 0.645136 0.139345 O\n0.971886 0.892417 0.388866 O\n0.550254 0.887230 0.618681 O\n",
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"structure_string": "Nd4 Ru4 O14\n1.0\n6.368997 -0.000000 3.677142\n2.122999 6.004748 3.677142\n-0.000000 -0.000000 7.354283\nNd Ru O\n4 4 14\ndirect\n0.500000 0.500000 0.499999 Nd\n-0.000000 0.500000 0.500000 Nd\n0.500000 0.000000 0.500000 Nd\n0.500000 0.500000 -0.000000 Nd\n0.000000 0.000000 0.000000 Ru\n0.000000 0.000000 0.500000 Ru\n0.500000 0.000000 -0.000000 Ru\n-0.000000 0.500000 -0.000000 Ru\n0.671395 0.078605 0.078605 O\n0.078605 0.078605 0.671395 O\n0.671395 0.671395 0.078604 O\n0.328605 0.921395 0.921394 O\n0.375000 0.375000 0.374999 O\n0.671395 0.078605 0.671394 O\n0.078605 0.671395 0.078605 O\n0.328605 0.921395 0.328604 O\n0.328605 0.328605 0.921394 O\n0.921395 0.921395 0.328604 O\n0.921395 0.328605 0.921394 O\n0.078605 0.671395 0.671394 O\n0.625000 0.625000 0.624999 O\n0.921395 0.328605 0.328604 O\n",
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"structure_string": "Cd8 S2 F12\n1.0\n5.566766 -0.000437 -0.000475\n-0.000849 7.948966 0.000121\n-0.000813 0.000013 7.949052\nCd S F\n8 2 12\ndirect\n0.516206 0.250020 0.485989 Cd\n0.516212 0.250056 0.013991 Cd\n0.016200 0.485990 0.250024 Cd\n0.016201 0.013987 0.250024 Cd\n0.483797 0.749944 0.514008 Cd\n0.483777 0.749945 0.986007 Cd\n0.983803 0.514009 0.749930 Cd\n0.983790 0.986012 0.749966 Cd\n0.250001 0.750015 0.249986 S\n0.749990 0.249982 0.750006 S\n0.278416 0.250089 0.249945 F\n0.778415 0.249933 0.250081 F\n0.749896 0.535953 0.036168 F\n0.750078 0.536072 0.463974 F\n0.749978 0.963916 0.036084 F\n0.250050 0.464019 0.963825 F\n0.249934 0.036139 0.535980 F\n0.249968 0.036108 0.963930 F\n0.250084 0.463974 0.536064 F\n0.221577 0.750075 0.749932 F\n0.750062 0.963839 0.464006 F\n0.721576 0.749920 0.750068 F\n",
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"structure_string": "Mo4 H4 O14\n1.0\n8.969751 0.000000 -2.073539\n0.000000 3.778309 0.000000\n0.028266 0.000000 7.173280\nMo H O\n4 4 14\ndirect\n0.968953 0.252955 0.187021 Mo\n0.031047 0.752955 0.812979 Mo\n0.436925 0.704923 0.167781 Mo\n0.563075 0.204923 0.832219 Mo\n0.712372 0.959020 0.322519 H\n0.287628 0.459020 0.677481 H\n0.280123 0.874316 0.394686 H\n0.719878 0.374316 0.605314 H\n0.258001 0.759900 0.018402 O\n0.741999 0.259899 0.981598 O\n0.533089 0.740651 0.890206 O\n0.466911 0.240651 0.109794 O\n0.849029 0.731776 0.690427 O\n0.150971 0.231776 0.309573 O\n0.873672 0.232276 0.366022 O\n0.962369 0.748190 0.103950 O\n0.126328 0.732276 0.633978 O\n0.377949 0.758851 0.393770 O\n0.360358 0.263873 0.711823 O\n0.639643 0.763873 0.288177 O\n0.037631 0.248189 0.896050 O\n0.622051 0.258851 0.606230 O\n",
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"structure_string": "Sr6 Zn2 Rh2 O12\n1.0\n6.699790 0.020373 -0.238839\n-0.248230 6.695221 -0.238839\n0.019572 0.020373 6.704016\nSr Zn Rh O\n6 2 2 12\ndirect\n0.884693 0.249999 0.615307 Sr\n0.384693 0.115306 0.750000 Sr\n0.750000 0.384693 0.115307 Sr\n0.115307 0.750000 0.384693 Sr\n0.615307 0.884693 0.250000 Sr\n0.250000 0.615306 0.884693 Sr\n0.750000 0.749999 0.750000 Zn\n0.250000 0.250000 0.250000 Zn\n0.500000 0.499999 0.500000 Rh\n0.000000 0.000000 0.000000 Rh\n0.091920 0.285638 0.959059 O\n0.785639 0.591920 0.459058 O\n0.540942 0.214361 0.408080 O\n0.408079 0.540941 0.214361 O\n0.214361 0.408079 0.540942 O\n0.714361 0.040941 0.908080 O\n0.908079 0.714361 0.040942 O\n0.040941 0.908079 0.714361 O\n0.459058 0.785638 0.591921 O\n0.591920 0.459058 0.785639 O\n0.959058 0.091920 0.285639 O\n0.285639 0.959058 0.091920 O\n",
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"structure_string": "Nd4 Zr4 O14\n1.0\n3.655464 0.000000 0.000000\n0.000000 7.632677 0.000000\n0.000000 0.000000 10.974292\nNd Zr O\n4 4 14\ndirect\n0.499999 0.500000 0.500000 Nd\n0.000000 0.750000 0.778433 Nd\n0.499999 0.000000 0.500000 Nd\n0.000000 0.250000 0.221567 Nd\n0.000000 0.250000 0.761115 Zr\n0.000000 0.750000 0.238885 Zr\n0.499999 0.000000 0.000000 Zr\n0.499999 0.500000 0.000000 Zr\n0.499999 0.250000 0.098826 O\n0.499999 0.750000 0.369622 O\n0.000000 0.036225 0.365379 O\n0.000000 0.963776 0.634621 O\n0.000000 0.536225 0.634621 O\n0.499999 0.250000 0.630378 O\n0.000000 0.525154 0.113805 O\n0.000000 0.025154 0.886195 O\n0.000000 0.474847 0.886195 O\n0.000000 0.974847 0.113805 O\n0.499999 0.750000 0.133909 O\n0.000000 0.463775 0.365379 O\n0.499999 0.750000 0.901173 O\n0.499999 0.250000 0.866091 O\n",
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"created_at": "2022-09-04T14:37:18.435220Z",
"updated_at": "2022-09-04T14:37:18.435245Z",
"structure_string": "Rb4 Pd2 N4 Cl4 O8\n1.0\n6.721273 0.000000 -3.444413\n-0.000000 7.641292 0.000000\n0.110478 -0.000000 8.495584\nRb Pd N Cl O\n4 2 4 4 8\ndirect\n0.862912 0.000000 0.725825 Rb\n0.637087 0.500000 0.274175 Rb\n0.362913 0.500000 0.725825 Rb\n0.137087 0.000000 0.274175 Rb\n0.500000 0.000000 0.000000 Pd\n0.000000 0.500000 0.000000 Pd\n0.133974 0.500000 0.267949 N\n0.366026 0.000000 0.732051 N\n0.633974 0.000000 0.267949 N\n0.866025 0.500000 0.732051 N\n0.218697 0.718869 0.000000 Cl\n0.781302 0.281131 0.000000 Cl\n0.281302 0.218869 0.000000 Cl\n0.718697 0.781131 0.000000 Cl\n0.779635 0.097613 0.351137 O\n0.220365 0.902386 0.648863 O\n0.279635 0.402386 0.351136 O\n0.720365 0.597613 0.648863 O\n0.071502 0.597613 0.351136 O\n0.928498 0.402386 0.648863 O\n0.571501 0.902386 0.351137 O\n0.428498 0.097613 0.648863 O\n",
"nsites": 22,
"nelements": 5,
"elements": [
"Rb",
"Pd",
"N",
"Cl",
"O"
],
"chemical_system": "Cl-N-O-Pd-Rb",
"density": 3.3289292817215133,
"density_atomic": 0.05008717052502159,
"volume": 439.23423442355687,
"volume_molar": 12.023319937770442,
"formula_full": "Rb4 Pd2 N4 Cl4 O8",
"formula_reduced": "Rb2PdN2(ClO2)2",
"formula_anonymous": "AB2C2D2E4",
"energy_above_hull": 2.105308575909091,
"spacegroup": 64
}
]
}