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{
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{
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{
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"structure_string": "Al8 Si8 Pb8 O36\n1.0\n6.971686 0.000000 0.000000\n0.000000 9.867202 0.000000\n0.000000 0.000000 10.845604\nAl Si Pb O\n8 8 8 36\ndirect\n0.500000 0.500000 0.000000 Al\n0.500000 0.250000 0.853576 Al\n0.000000 0.250000 0.353576 Al\n0.500000 0.750000 0.146424 Al\n0.000000 0.500000 0.500000 Al\n0.000000 0.750000 0.646424 Al\n0.500000 0.000000 0.000000 Al\n0.000000 0.000000 0.500000 Al\n0.716995 0.251315 0.588256 Si\n0.216995 0.248685 0.088256 Si\n0.283005 0.748685 0.411744 Si\n0.216995 0.748685 0.911744 Si\n0.716995 0.751315 0.411744 Si\n0.283005 0.248685 0.588256 Si\n0.783005 0.751315 0.911744 Si\n0.783005 0.251315 0.088256 Si\n0.049739 0.548970 0.196164 Pb\n0.049739 0.048970 0.803836 Pb\n0.450261 0.048970 0.303836 Pb\n0.549739 0.951030 0.696164 Pb\n0.950261 0.951030 0.196164 Pb\n0.549739 0.451030 0.303836 Pb\n0.950261 0.451030 0.803836 Pb\n0.450261 0.548970 0.696164 Pb\n0.692464 0.903716 0.894285 O\n0.390862 0.577846 0.140747 O\n0.307536 0.596284 0.894285 O\n0.609138 0.422154 0.859253 O\n0.500000 0.750000 0.477391 O\n0.890862 0.422154 0.359253 O\n0.347473 0.836837 0.007230 O\n0.307536 0.096284 0.105715 O\n0.684780 0.183822 0.725954 O\n0.184780 0.816178 0.774046 O\n0.347473 0.336837 0.992770 O\n0.152527 0.836837 0.507230 O\n0.109138 0.077846 0.359253 O\n0.847473 0.663163 0.507230 O\n0.684780 0.683822 0.274046 O\n0.315220 0.316178 0.725954 O\n0.192464 0.096284 0.605715 O\n0.315220 0.816178 0.274046 O\n0.184780 0.316178 0.225954 O\n0.390862 0.077846 0.859253 O\n0.000000 0.750000 0.977391 O\n0.890862 0.922154 0.640747 O\n0.847473 0.163163 0.492770 O\n0.109138 0.577846 0.640747 O\n0.807536 0.403716 0.605715 O\n0.152527 0.336837 0.492770 O\n0.609138 0.922154 0.140747 O\n0.192464 0.596284 0.394285 O\n0.692464 0.403716 0.105715 O\n0.815220 0.683822 0.774046 O\n0.807536 0.903716 0.394285 O\n0.652527 0.163163 0.992770 O\n0.652527 0.663163 0.007230 O\n0.000000 0.250000 0.022609 O\n0.815220 0.183822 0.225954 O\n0.500000 0.250000 0.522609 O\n",
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{
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"structure_string": "K14 P16 Pd9 O56\n1.0\n7.070776 9.636578 0.000000\n-7.070776 9.636578 0.000000\n0.000000 6.161345 10.785952\nK P Pd O\n14 16 9 56\ndirect\n0.585793 0.120875 0.417177 K\n0.120875 0.585793 0.417177 K\n0.415150 0.878375 0.582780 K\n0.878375 0.415150 0.582780 K\n0.648077 0.113537 0.098336 K\n0.113537 0.648077 0.098336 K\n0.354134 0.883719 0.901296 K\n0.883719 0.354134 0.901296 K\n0.841404 0.841404 0.407084 K\n0.157492 0.157492 0.594151 K\n0.999245 0.999245 0.501144 K\n0.258965 0.740942 0.500160 K\n0.740942 0.258965 0.500160 K\n0.252850 0.252850 0.999264 K\n0.139696 0.924168 0.196163 P\n0.924168 0.139696 0.196163 P\n0.859949 0.075484 0.803691 P\n0.075484 0.859949 0.803691 P\n0.604366 0.819227 0.310802 P\n0.819227 0.604366 0.310802 P\n0.395792 0.180632 0.688445 P\n0.180632 0.395792 0.688445 P\n0.320934 0.108893 0.300927 P\n0.108893 0.320934 0.300927 P\n0.680026 0.890721 0.699900 P\n0.890721 0.680026 0.699900 P\n0.425490 0.628178 0.192891 P\n0.628178 0.425490 0.192891 P\n0.575846 0.371670 0.806692 P\n0.371670 0.575846 0.806692 P\n0.434539 0.434539 0.452488 Pd\n0.566034 0.566034 0.546939 Pd\n0.413168 0.915631 0.156300 Pd\n0.915631 0.413168 0.156300 Pd\n0.587963 0.083258 0.843588 Pd\n0.083258 0.587963 0.843588 Pd\n0.000044 0.000044 0.999565 Pd\n0.373793 0.373793 0.242837 Pd\n0.626954 0.626954 0.756769 Pd\n0.606433 0.931744 0.338005 O\n0.931744 0.606433 0.338005 O\n0.393608 0.067942 0.662424 O\n0.067942 0.393608 0.662424 O\n0.203306 0.203306 0.258570 O\n0.797625 0.797625 0.740014 O\n0.414474 0.764562 0.115520 O\n0.764562 0.414474 0.115520 O\n0.582852 0.235613 0.885857 O\n0.235613 0.582852 0.885857 O\n0.252971 0.990253 0.109212 O\n0.990253 0.252971 0.109212 O\n0.745982 0.012070 0.890652 O\n0.012070 0.745982 0.890652 O\n0.272601 0.005117 0.416017 O\n0.005117 0.272601 0.416017 O\n0.727492 0.994830 0.583731 O\n0.994830 0.727492 0.583731 O\n0.347963 0.564497 0.166437 O\n0.564497 0.347963 0.166437 O\n0.652151 0.435429 0.833738 O\n0.435429 0.652151 0.833738 O\n0.090856 0.881778 0.122197 O\n0.881778 0.090856 0.122197 O\n0.909617 0.118038 0.877477 O\n0.118038 0.909617 0.877477 O\n0.747190 0.747190 0.286764 O\n0.252509 0.252509 0.713763 O\n0.385575 0.186837 0.326863 O\n0.186837 0.385575 0.326863 O\n0.614402 0.813231 0.673719 O\n0.813231 0.614402 0.673719 O\n0.519924 0.731705 0.424712 O\n0.731705 0.519924 0.424712 O\n0.480087 0.268205 0.575756 O\n0.268205 0.480087 0.575756 O\n0.153322 0.822444 0.312555 O\n0.822444 0.153322 0.312555 O\n0.847865 0.178114 0.686822 O\n0.178114 0.847865 0.686822 O\n0.405235 0.076357 0.181528 O\n0.076357 0.405235 0.181528 O\n0.592709 0.925733 0.816742 O\n0.925733 0.592709 0.816742 O\n0.569484 0.569484 0.142064 O\n0.430190 0.430190 0.858084 O\n0.391703 0.605931 0.332885 O\n0.605931 0.391703 0.332885 O\n0.608203 0.393701 0.667329 O\n0.393701 0.608203 0.667329 O\n0.029863 0.029863 0.246660 O\n0.970497 0.970497 0.752877 O\n0.578131 0.846753 0.190301 O\n0.846753 0.578131 0.190301 O\n0.420055 0.154123 0.810454 O\n0.154123 0.420055 0.810454 O\n",
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{
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"formula_full": "Zr2 O4",
"formula_reduced": "ZrO2",
"formula_anonymous": "AB2",
"energy": -59.55148487,
"energy_per_atom": -9.925247478333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -56.80348486999999,
"band_gap": 3.8514,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:55.327000Z",
"spacegroup": 137
}
]
}