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{
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{
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{
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{
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{
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{
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"structure_string": "Ti9 Zn2 O13\n1.0\n1.479751 4.935128 0.000000\n-1.479751 4.935128 0.000000\n0.000000 2.719066 16.487135\nTi Zn O\n9 2 13\ndirect\n0.500000 0.500000 0.500000 Ti\n0.346353 0.346353 0.036219 Ti\n0.653647 0.653647 0.963781 Ti\n0.236195 0.236195 0.425192 Ti\n0.763805 0.763805 0.574808 Ti\n0.068978 0.068978 0.117140 Ti\n0.931022 0.931022 0.882860 Ti\n0.010393 0.010393 0.336704 Ti\n0.989607 0.989607 0.663296 Ti\n0.785787 0.785787 0.228599 Zn\n0.214213 0.214213 0.771401 Zn\n0.000000 0.000000 0.000000 O\n0.131484 0.131484 0.229445 O\n0.868516 0.868516 0.770555 O\n0.713897 0.713897 0.086139 O\n0.286103 0.286103 0.913861 O\n0.420323 0.420323 0.146583 O\n0.579677 0.579677 0.853417 O\n0.373132 0.373132 0.313536 O\n0.626868 0.626868 0.686464 O\n0.626807 0.626807 0.377906 O\n0.373193 0.373193 0.622094 O\n0.877163 0.877163 0.451395 O\n0.122837 0.122837 0.548605 O\n",
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{
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"structure_string": "Th3 W1\n1.0\n-2.309246 2.309246 5.069243\n2.309246 -2.309246 5.069243\n2.309246 2.309246 -5.069243\nTh W\n3 1\ndirect\n0.749999 0.250000 0.499999 Th\n0.250000 0.749999 0.499999 Th\n0.500001 0.500001 0.000000 Th\n0.000000 0.000000 0.000000 W\n",
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{
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{
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{
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"structure_string": "Fe8 Mo16 N4\n1.0\n0.000000 5.635126 5.635126\n5.635126 0.000000 5.635126\n5.635126 5.635126 0.000000\nFe Mo N\n8 16 4\ndirect\n0.919350 0.919350 0.241950 Fe\n0.241950 0.919350 0.919350 Fe\n0.919350 0.241950 0.919350 Fe\n0.330650 0.008050 0.330650 Fe\n0.330650 0.330650 0.008050 Fe\n0.330650 0.330650 0.330650 Fe\n0.919350 0.919350 0.919350 Fe\n0.008050 0.330650 0.330650 Fe\n0.557234 0.942766 0.942766 Mo\n0.625000 0.125000 0.125000 Mo\n0.307234 0.692766 0.307234 Mo\n0.942766 0.942766 0.557234 Mo\n0.942766 0.557234 0.557234 Mo\n0.692766 0.307234 0.692766 Mo\n0.307234 0.307234 0.692766 Mo\n0.692766 0.307234 0.307234 Mo\n0.557234 0.942766 0.557234 Mo\n0.307234 0.692766 0.692766 Mo\n0.125000 0.125000 0.625000 Mo\n0.942766 0.557234 0.942766 Mo\n0.557234 0.557234 0.942766 Mo\n0.692766 0.692766 0.307234 Mo\n0.125000 0.625000 0.125000 Mo\n0.125000 0.125000 0.125000 Mo\n0.625000 0.625000 0.625000 N\n0.125000 0.625000 0.625000 N\n0.625000 0.125000 0.625000 N\n0.625000 0.625000 0.125000 N\n",
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -277.02439228,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.5783088,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:26.600000Z",
"spacegroup": 227
}
]
}