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{
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"structure_string": "Te2 Mo2 W2 Se2 S4\n1.0\n1.652484 -2.862187 0.000000\n1.652484 2.862187 0.000000\n0.000000 0.000000 38.727028\nTe Mo W Se S\n2 2 2 2 4\ndirect\n0.000000 0.000000 0.331622 Te\n0.000000 0.000000 0.232738 Te\n0.000000 0.000000 0.093045 Mo\n0.333333 0.666667 0.282186 Mo\n0.000000 0.000000 0.470068 W\n0.333333 0.666667 0.657621 W\n0.333333 0.666667 0.049621 Se\n0.333333 0.666667 0.136495 Se\n0.000000 0.000000 0.697287 S\n0.333333 0.666667 0.430395 S\n0.333333 0.666667 0.509719 S\n0.000000 0.000000 0.617953 S\n",
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{
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"structure_string": "Ce2 Co1 Si3\n1.0\n2.027023 -3.510906 0.000000\n2.027023 3.510906 0.000000\n0.000000 0.000000 8.119657\nCe Co Si\n2 1 3\ndirect\n0.666667 0.333333 0.237651 Ce\n0.666667 0.333333 0.762349 Ce\n0.000000 0.000000 0.000000 Co\n0.000000 0.000000 0.500000 Si\n0.333333 0.666667 0.000000 Si\n0.333333 0.666667 0.500000 Si\n",
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{
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"structure_string": "Li6 V3 Cr3 P12 O42\n1.0\n7.021774 0.000000 0.000000\n-0.011399 8.223257 0.000000\n-2.333721 -0.016828 13.844088\nLi V Cr P O\n6 3 3 12 42\ndirect\n0.382764 0.862825 0.059018 Li\n0.951291 0.362937 0.274525 Li\n0.715432 0.862896 0.392042 Li\n0.284188 0.362593 0.607889 Li\n0.048903 0.863174 0.725699 Li\n0.617155 0.362868 0.940917 Li\n0.990082 0.999482 0.261169 V\n0.676400 0.499591 0.405264 V\n0.009473 0.499674 0.739105 V\n0.343443 0.500039 0.071197 Cr\n0.322726 0.999959 0.595618 Cr\n0.656470 0.999986 0.928612 Cr\n0.609920 0.180691 0.132940 P\n0.984787 0.783092 0.070156 P\n0.347814 0.284913 0.261835 P\n0.721134 0.679582 0.199505 P\n0.318960 0.785100 0.404603 P\n0.056801 0.680779 0.533321 P\n0.945598 0.179835 0.466993 P\n0.680526 0.282340 0.595777 P\n0.279029 0.179492 0.800022 P\n0.650930 0.785686 0.737401 P\n0.015383 0.282718 0.929586 P\n0.390337 0.680551 0.866933 P\n0.163530 0.323136 0.017934 O\n0.159769 0.693094 0.043619 O\n0.051584 0.933542 0.131948 O\n0.580182 0.037981 0.061866 O\n0.573017 0.346230 0.082435 O\n0.525611 0.678374 0.132297 O\n0.284312 0.434809 0.199905 O\n0.444666 0.151924 0.198153 O\n0.888495 0.651823 0.134835 O\n0.174288 0.197001 0.289720 O\n0.167992 0.823396 0.316485 O\n0.805933 0.179840 0.200230 O\n0.755894 0.843970 0.250622 O\n0.753672 0.536938 0.270803 O\n0.498717 0.323371 0.350058 O\n0.492342 0.696863 0.376853 O\n0.221959 0.652033 0.468193 O\n0.382728 0.934937 0.466783 O\n0.140787 0.178659 0.534324 O\n0.912968 0.037170 0.395543 O\n0.910394 0.344166 0.416087 O\n0.093571 0.846125 0.584092 O\n0.086893 0.538471 0.604751 O\n0.860720 0.679682 0.466203 O\n0.614668 0.433153 0.534644 O\n0.777959 0.151664 0.531594 O\n0.506324 0.192756 0.622963 O\n0.501780 0.824134 0.649014 O\n0.247015 0.036514 0.728982 O\n0.244173 0.344112 0.749262 O\n0.193903 0.679577 0.799824 O\n0.830668 0.322448 0.683808 O\n0.825053 0.697145 0.710106 O\n0.111489 0.151608 0.864747 O\n0.555290 0.652046 0.801710 O\n0.715641 0.935063 0.800010 O\n0.474313 0.178453 0.867556 O\n0.426910 0.846177 0.917615 O\n0.419791 0.538013 0.938032 O\n0.948754 0.433266 0.868098 O\n0.840235 0.192999 0.956217 O\n0.836470 0.823275 0.981954 O\n",
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{
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -600.82748549,
"band_gap": 0.2017000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.3279526,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:41.005000Z",
"spacegroup": 14
}
]
}