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{
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{
"id": "mp-1208615",
"created_at": "2022-09-04T14:39:27.968256Z",
"structure_string": "Th2 Zn2 N12 O52\n1.0\n8.549181 0.000000 0.000000\n0.000000 8.847418 0.000000\n0.000000 1.060761 12.917595\nTh Zn N O\n2 2 12 52\ndirect\n0.500000 0.000000 0.000000 Th\n0.000000 0.000000 0.500000 Th\n0.500000 0.500000 0.500000 Zn\n0.000000 0.500000 0.000000 Zn\n0.875883 0.799472 0.682412 N\n0.124117 0.200528 0.317588 N\n0.375883 0.200528 0.817588 N\n0.624117 0.799472 0.182412 N\n0.324844 0.961505 0.587695 N\n0.675156 0.038495 0.412305 N\n0.824844 0.038495 0.912305 N\n0.175156 0.961505 0.087695 N\n0.448213 0.711997 0.891647 N\n0.551787 0.288003 0.108353 N\n0.948213 0.288003 0.608353 N\n0.051787 0.711997 0.391647 N\n0.786669 0.859115 0.611278 O\n0.213331 0.140885 0.388722 O\n0.286669 0.140885 0.888722 O\n0.713331 0.859115 0.111278 O\n0.819814 0.710943 0.752633 O\n0.180186 0.289057 0.247367 O\n0.319814 0.289057 0.747367 O\n0.680186 0.710943 0.252633 O\n0.294420 0.503043 0.558755 O\n0.705580 0.496957 0.441245 O\n0.794420 0.496957 0.941245 O\n0.205580 0.503043 0.058755 O\n0.512751 0.710089 0.980363 O\n0.487249 0.289911 0.019637 O\n0.012751 0.289911 0.519637 O\n0.987249 0.710089 0.480363 O\n0.003664 0.669086 0.876002 O\n0.996336 0.330914 0.123998 O\n0.503664 0.330914 0.623998 O\n0.496336 0.669086 0.376002 O\n0.457591 0.949763 0.622818 O\n0.542409 0.050237 0.377182 O\n0.957591 0.050237 0.877182 O\n0.042409 0.949763 0.122818 O\n0.425762 0.589580 0.852147 O\n0.574238 0.410420 0.147853 O\n0.925762 0.410420 0.647853 O\n0.074238 0.589580 0.352147 O\n0.027260 0.435571 0.857843 O\n0.972740 0.564429 0.142157 O\n0.527260 0.564429 0.642157 O\n0.472740 0.435571 0.357843 O\n0.409062 0.839805 0.847588 O\n0.590938 0.160195 0.152412 O\n0.909062 0.160195 0.652412 O\n0.090938 0.839805 0.347588 O\n0.274963 0.597280 0.702803 O\n0.725037 0.402720 0.297197 O\n0.774963 0.402720 0.797197 O\n0.225037 0.597280 0.202803 O\n0.732584 0.929375 0.892073 O\n0.267416 0.070625 0.107927 O\n0.232584 0.070625 0.607927 O\n0.767416 0.929375 0.392073 O\n0.019775 0.834988 0.677425 O\n0.980225 0.165012 0.322575 O\n0.519775 0.165012 0.822575 O\n0.480225 0.834988 0.177425 O\n0.266806 0.866265 0.527838 O\n0.733194 0.133735 0.472162 O\n0.766806 0.133735 0.972162 O\n0.233194 0.866265 0.027838 O\n",
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{
"id": "mp-863390",
"created_at": "2022-09-04T14:46:16.835606Z",
"structure_string": "Li12 Co12 P12 O48\n1.0\n5.429137 -9.403541 0.000000\n5.429137 9.403541 0.000000\n0.000000 0.000000 11.580322\nLi Co P O\n12 12 12 48\ndirect\n0.000000 0.500000 0.010433 Li\n0.000000 0.500000 0.656234 Li\n0.000000 0.500000 0.333333 Li\n0.000000 0.000000 0.166667 Li\n0.000000 0.000000 0.500000 Li\n0.000000 0.000000 0.833333 Li\n0.500000 0.500000 0.343766 Li\n0.500000 0.500000 0.666667 Li\n0.500000 0.500000 0.989567 Li\n0.500000 0.000000 0.322901 Li\n0.500000 0.000000 0.000000 Li\n0.500000 0.000000 0.677099 Li\n0.000000 0.751951 0.333333 Co\n0.246226 0.753774 0.666667 Co\n0.000000 0.248049 0.333333 Co\n0.246226 0.492452 0.000000 Co\n0.248049 0.248049 0.666667 Co\n0.507548 0.753774 0.333333 Co\n0.248049 0.000000 0.000000 Co\n0.492452 0.246226 0.333333 Co\n0.751951 0.751951 0.666667 Co\n0.753774 0.507548 0.000000 Co\n0.753774 0.246226 0.666667 Co\n0.751951 0.000000 0.000000 Co\n0.000000 0.746511 0.833333 P\n0.000000 0.253489 0.833333 P\n0.252501 0.747499 0.166667 P\n0.252501 0.505002 0.500000 P\n0.494998 0.747499 0.833333 P\n0.253489 0.253489 0.166667 P\n0.253489 0.000000 0.500000 P\n0.746511 0.746511 0.166667 P\n0.505002 0.252501 0.833333 P\n0.747499 0.494998 0.500000 P\n0.747499 0.252501 0.166667 P\n0.746511 0.000000 0.500000 P\n0.105978 0.892731 0.447785 O\n0.107269 0.894022 0.885549 O\n0.062449 0.690623 0.740244 O\n0.125310 0.704370 0.249909 O\n0.295630 0.874690 0.083425 O\n0.309377 0.937551 0.593090 O\n0.199707 0.590367 0.572173 O\n0.062449 0.371825 0.926423 O\n0.199707 0.609339 0.094494 O\n0.125310 0.420940 0.416758 O\n0.105978 0.213248 0.218882 O\n0.409633 0.800293 0.761161 O\n0.390661 0.800293 0.238839 O\n0.107269 0.213248 0.781118 O\n0.295630 0.420940 0.583242 O\n0.409633 0.609339 0.905506 O\n0.309377 0.371825 0.073577 O\n0.390661 0.590367 0.427827 O\n0.213248 0.107269 0.552215 O\n0.213248 0.105978 0.114451 O\n0.628175 0.937551 0.406910 O\n0.579060 0.874690 0.916575 O\n0.579060 0.704370 0.750091 O\n0.371825 0.309377 0.259756 O\n0.628175 0.690623 0.259756 O\n0.420940 0.295630 0.750091 O\n0.420940 0.125310 0.916575 O\n0.371825 0.062449 0.406910 O\n0.786752 0.894022 0.114451 O\n0.786752 0.892731 0.552215 O\n0.609339 0.409633 0.427827 O\n0.690623 0.628175 0.073577 O\n0.590367 0.390661 0.905506 O\n0.704370 0.579060 0.583242 O\n0.892731 0.786752 0.781118 O\n0.609339 0.199707 0.238839 O\n0.590367 0.199707 0.761161 O\n0.894022 0.786752 0.218882 O\n0.874690 0.579060 0.416758 O\n0.800293 0.390661 0.094494 O\n0.937551 0.628175 0.926423 O\n0.800293 0.409633 0.572173 O\n0.690623 0.062449 0.593090 O\n0.704370 0.125310 0.083425 O\n0.874690 0.295630 0.249909 O\n0.937551 0.309377 0.740244 O\n0.892731 0.105978 0.885549 O\n0.894022 0.107269 0.447785 O\n",
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{
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{
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"formation_energy": null,
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"energy_uncorrected": -1115.90051275,
"band_gap": 3.1144,
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"updated_at": "2021-11-28T01:36:34.248000Z",
"spacegroup": 14
}
]
}