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{
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"updated_at": "2022-09-04T14:37:31.729195Z",
"structure_string": "Cd10 S8 Cl4\n1.0\n6.631685 -0.000180 -0.000039\n-3.315465 -9.523384 0.127907\n-3.315603 1.052777 -9.466112\nCd S Cl\n10 8 4\ndirect\n0.000207 0.750061 0.249945 Cd\n0.999793 0.249938 0.750055 Cd\n0.304715 0.055088 0.554504 Cd\n0.695178 0.445185 0.945237 Cd\n0.695285 0.944911 0.445496 Cd\n0.304822 0.554814 0.054762 Cd\n0.404564 0.601187 0.601266 Cd\n0.595436 0.398812 0.398734 Cd\n0.202366 0.898697 0.898630 Cd\n0.797634 0.101303 0.101370 Cd\n0.049428 0.694765 0.017460 S\n0.950303 0.982355 0.305242 S\n0.336998 0.805243 0.482578 S\n0.662951 0.517634 0.194759 S\n0.337049 0.482365 0.805240 S\n0.049697 0.017644 0.694758 S\n0.663002 0.194756 0.517422 S\n0.950572 0.305234 0.982540 S\n0.806924 0.608771 0.608592 Cl\n0.589930 0.891284 0.891514 Cl\n0.410069 0.108715 0.108486 Cl\n0.193076 0.391228 0.391408 Cl\n",
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"structure_string": "Ta4 Sn4 O14\n1.0\n6.556743 0.000000 3.785537\n2.185581 6.181757 3.785537\n0.000000 0.000000 7.571075\nTa Sn O\n4 4 14\ndirect\n-0.000000 0.500000 0.000000 Ta\n-0.000000 -0.000000 0.500000 Ta\n0.000000 0.000000 0.000000 Ta\n0.500000 -0.000000 0.000000 Ta\n0.500000 -0.000000 0.500001 Sn\n-0.000000 0.500000 0.500000 Sn\n0.500000 0.500000 0.000000 Sn\n0.500000 0.500000 0.500001 Sn\n0.062412 0.687588 0.062413 O\n0.687587 0.062413 0.687588 O\n0.687587 0.062413 0.062413 O\n0.624999 0.625000 0.625001 O\n0.937587 0.312413 0.312414 O\n0.312412 0.937588 0.312413 O\n0.312412 0.312413 0.937588 O\n0.937586 0.937588 0.312414 O\n0.937587 0.312413 0.937589 O\n0.062412 0.687588 0.687588 O\n0.312412 0.937588 0.937588 O\n0.375000 0.375000 0.375001 O\n0.687587 0.687588 0.062413 O\n0.062413 0.062413 0.687588 O\n",
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{
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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": "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": "Ba2 H8 O12\n1.0\n4.099604 4.432320 -0.364968\n-4.099604 4.432320 0.364968\n0.062568 0.000000 6.372455\nBa H O\n2 8 12\ndirect\n0.806605 0.806604 0.749999 Ba\n0.193396 0.193396 0.250000 Ba\n0.984474 0.670834 0.263700 H\n0.670834 0.984474 0.236300 H\n0.015526 0.329166 0.736299 H\n0.329166 0.015526 0.763700 H\n0.356729 0.731528 0.068404 H\n0.731528 0.356729 0.431595 H\n0.643271 0.268472 0.931595 H\n0.268472 0.643271 0.568404 H\n0.470060 0.096191 0.921690 O\n0.096192 0.470060 0.578309 O\n0.373165 0.772402 0.562895 O\n0.772402 0.373165 0.937104 O\n0.626835 0.227598 0.437105 O\n0.047762 0.775011 0.141325 O\n0.224989 0.952238 0.641325 O\n0.952239 0.224989 0.858674 O\n0.775011 0.047762 0.358674 O\n0.903809 0.529940 0.421691 O\n0.227598 0.626835 0.062895 O\n0.529940 0.903808 0.078309 O\n",
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{
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"structure_string": "K2 Co1 Pb1 N6 O12\n1.0\n6.360978 0.000000 3.672512\n2.120326 5.997188 3.672512\n0.000000 0.000000 7.345026\nK Co Pb N O\n2 1 1 6 12\ndirect\n0.750002 0.749999 0.749999 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 Co\n0.500000 0.500000 0.500000 Pb\n0.809171 0.190831 0.190828 N\n0.190830 0.809171 0.809169 N\n0.190830 0.809171 0.190828 N\n0.809171 0.190831 0.809169 N\n0.809171 0.809171 0.190829 N\n0.190830 0.190831 0.809171 N\n0.357606 0.149228 0.642394 O\n0.850774 0.642393 0.149227 O\n0.149228 0.642393 0.357606 O\n0.642395 0.850771 0.357605 O\n0.149230 0.850771 0.642395 O\n0.357608 0.850771 0.149226 O\n0.642394 0.149228 0.850771 O\n0.357606 0.642393 0.850772 O\n0.642393 0.357606 0.149229 O\n0.850771 0.357606 0.642394 O\n0.850772 0.149228 0.357606 O\n0.149228 0.357606 0.850772 O\n",
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"structure_string": "Sr6 Ca2 Ir2 O12\n1.0\n6.827558 -0.003948 -0.156336\n-0.159867 6.825688 -0.156336\n-0.003859 -0.003948 6.829347\nSr Ca Ir O\n6 2 2 12\ndirect\n0.750000 0.385550 0.114449 Sr\n0.614449 0.885551 0.249999 Sr\n0.885551 0.250000 0.614449 Sr\n0.114449 0.750000 0.385550 Sr\n0.385551 0.114449 0.750000 Sr\n0.250000 0.614449 0.885550 Sr\n0.250000 0.250000 0.250000 Ca\n0.750000 0.750000 0.749999 Ca\n0.000000 0.000000 0.000000 Ir\n0.500000 0.500000 0.500000 Ir\n0.917587 0.713103 0.050541 O\n0.050542 0.917587 0.713103 O\n0.082412 0.286897 0.949458 O\n0.949458 0.082412 0.286896 O\n0.550542 0.213103 0.417587 O\n0.213103 0.417587 0.550542 O\n0.449458 0.786897 0.582412 O\n0.417587 0.550542 0.213103 O\n0.286896 0.949458 0.082412 O\n0.713103 0.050541 0.917587 O\n0.582412 0.449458 0.786896 O\n0.786897 0.582412 0.449457 O\n",
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{
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"created_at": "2022-09-04T14:37:32.116744Z",
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"created_at": "2022-09-04T14:37:31.331125Z",
"updated_at": "2022-09-04T14:37:31.331144Z",
"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",
"nsites": 22,
"nelements": 4,
"elements": [
"Sr",
"Zn",
"Rh",
"O"
],
"chemical_system": "O-Rh-Sr-Zn",
"density": 5.820047734243061,
"density_atomic": 0.07313389522715938,
"volume": 300.8181080970232,
"volume_molar": 8.234404500532587,
"formula_full": "Sr6 Zn2 Rh2 O12",
"formula_reduced": "Sr3ZnRhO6",
"formula_anonymous": "ABC3D6",
"energy_above_hull": 1.341675757272727,
"spacegroup": 167
}
]
}