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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": "Mn4 Fe2 C12 N12 O16\n1.0\n11.870247 0.000000 0.000000\n0.000000 7.207987 0.000000\n0.000000 1.329604 8.505955\nMn Fe C N O\n4 2 12 12 16\ndirect\n0.419112 0.089286 0.079732 Mn\n0.080888 0.589286 0.579732 Mn\n0.580888 0.910714 0.920268 Mn\n0.919112 0.410714 0.420268 Mn\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.154425 0.020059 0.074638 C\n0.345575 0.520059 0.574638 C\n0.845575 0.979941 0.925362 C\n0.654425 0.479941 0.425362 C\n0.949708 0.169157 0.141617 C\n0.550292 0.669157 0.641617 C\n0.050292 0.830843 0.858383 C\n0.449708 0.330843 0.358383 C\n0.035626 0.220852 0.846711 C\n0.464374 0.720852 0.346711 C\n0.964374 0.779148 0.153289 C\n0.535626 0.279148 0.653289 C\n0.248661 0.042651 0.107450 N\n0.251339 0.542651 0.607450 N\n0.751339 0.957349 0.892550 N\n0.748661 0.457349 0.392550 N\n0.926735 0.267653 0.232683 N\n0.573265 0.767653 0.732683 N\n0.073265 0.732347 0.767317 N\n0.426735 0.232347 0.267317 N\n0.060130 0.353559 0.757267 N\n0.439870 0.853559 0.257267 N\n0.939870 0.646441 0.242733 N\n0.560130 0.146441 0.742733 N\n0.392717 0.296447 0.961824 O\n0.107283 0.796447 0.461824 O\n0.607283 0.703553 0.038176 O\n0.892717 0.203553 0.538176 O\n0.426206 0.923031 0.938772 O\n0.073794 0.423031 0.438772 O\n0.573794 0.076969 0.061228 O\n0.926206 0.576969 0.561228 O\n0.255392 0.095154 0.666071 O\n0.244608 0.595154 0.166071 O\n0.744608 0.904846 0.333929 O\n0.755392 0.404846 0.833929 O\n0.217436 0.098273 0.534184 O\n0.282564 0.598273 0.034184 O\n0.782564 0.901727 0.465816 O\n0.717436 0.401727 0.965816 O\n",
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{
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"structure_string": "Mn8 Si8 O24\n1.0\n9.309080 0.000000 0.000000\n0.000000 5.370218 0.000000\n0.000000 2.211828 9.496976\nMn Si O\n8 8 24\ndirect\n0.150665 0.518981 0.748935 Mn\n0.349335 0.018981 0.748935 Mn\n0.017921 0.975820 0.253443 Mn\n0.982079 0.024180 0.746557 Mn\n0.517921 0.524180 0.746557 Mn\n0.650665 0.981019 0.251065 Mn\n0.849335 0.481019 0.251065 Mn\n0.482079 0.475820 0.253443 Mn\n0.161616 0.743470 0.043419 Si\n0.661616 0.756530 0.956581 Si\n0.838384 0.256530 0.956581 Si\n0.164775 0.304743 0.450108 Si\n0.835225 0.695257 0.549892 Si\n0.335225 0.804743 0.450108 Si\n0.338384 0.243470 0.043419 Si\n0.664775 0.195257 0.549892 Si\n0.007344 0.715702 0.120512 O\n0.263224 0.484920 0.101382 O\n0.658804 0.267306 0.377642 O\n0.158804 0.232694 0.622358 O\n0.507344 0.784298 0.879488 O\n0.341133 0.307456 0.871549 O\n0.992656 0.284298 0.879488 O\n0.710873 0.884794 0.600901 O\n0.158867 0.807456 0.871549 O\n0.658867 0.692544 0.128451 O\n0.236776 0.984920 0.101382 O\n0.492656 0.215702 0.120512 O\n0.763224 0.015080 0.898618 O\n0.980651 0.745072 0.629489 O\n0.210873 0.615206 0.399099 O\n0.019349 0.254928 0.370511 O\n0.789127 0.384794 0.600901 O\n0.841196 0.767306 0.377642 O\n0.736776 0.515080 0.898618 O\n0.519349 0.245072 0.629489 O\n0.841133 0.192544 0.128451 O\n0.341196 0.732694 0.622358 O\n0.480651 0.754928 0.370511 O\n0.289127 0.115206 0.399099 O\n",
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{
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"energy_per_atom": -6.568743894615385,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -316.84268252,
"band_gap": 0.1008,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 5.8196729,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:21.575000Z",
"spacegroup": 7
}
]
}