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{
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{
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"structure_string": "Si4 Pb16 Br16 O16\n1.0\n16.501100 0.000000 0.000000\n0.000000 8.575205 0.000000\n0.000000 0.341787 9.188328\nSi Pb Br O\n4 16 16 16\ndirect\n0.149435 0.142323 0.369148 Si\n0.350565 0.642323 0.369148 Si\n0.649435 0.357677 0.630852 Si\n0.850565 0.857677 0.630852 Si\n0.256416 0.421174 0.119555 Pb\n0.743584 0.578826 0.880445 Pb\n0.296707 0.985796 0.559709 Pb\n0.203293 0.485796 0.559709 Pb\n0.703293 0.014204 0.440291 Pb\n0.243584 0.921174 0.119555 Pb\n0.517057 0.197332 0.832316 Pb\n0.034731 0.142716 0.650489 Pb\n0.534731 0.357284 0.349511 Pb\n0.965269 0.857284 0.349511 Pb\n0.017057 0.302668 0.167684 Pb\n0.796707 0.514204 0.440291 Pb\n0.465269 0.642716 0.650489 Pb\n0.756416 0.078826 0.880445 Pb\n0.982943 0.697332 0.832316 Pb\n0.482943 0.802668 0.167684 Pb\n0.152228 0.866448 0.724685 Br\n0.888289 0.615999 0.128557 Br\n0.611711 0.115999 0.128557 Br\n0.652228 0.633552 0.275315 Br\n0.377722 0.161090 0.178920 Br\n0.111711 0.384001 0.871443 Br\n0.877722 0.338910 0.821080 Br\n0.847772 0.133552 0.275315 Br\n0.622278 0.838910 0.821080 Br\n0.122278 0.661090 0.178920 Br\n0.388289 0.884001 0.871443 Br\n0.000000 0.000000 0.000000 Br\n0.347772 0.366448 0.724685 Br\n0.500000 0.500000 0.000000 Br\n0.000000 0.500000 0.500000 Br\n0.500000 0.000000 0.500000 Br\n0.842229 0.741614 0.778167 O\n0.291408 0.489039 0.354203 O\n0.657771 0.241614 0.778167 O\n0.708592 0.510961 0.645797 O\n0.172490 0.223942 0.523185 O\n0.327510 0.723942 0.523185 O\n0.949035 0.898898 0.621752 O\n0.449035 0.601102 0.378248 O\n0.791408 0.010961 0.645797 O\n0.208592 0.989039 0.354203 O\n0.550965 0.398898 0.621752 O\n0.672490 0.276058 0.476815 O\n0.157771 0.258386 0.221833 O\n0.827510 0.776058 0.476815 O\n0.050965 0.101102 0.378248 O\n0.342229 0.758386 0.221833 O\n",
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{
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"structure_string": "Ca4 C16 S16 O16\n1.0\n-8.567796 0.000000 2.531549\n2.707541 0.000000 -9.840355\n0.000000 -10.529980 0.000000\nCa C S O\n4 16 16 16\ndirect\n0.705343 0.787893 0.750000 Ca\n0.294657 0.212107 0.250000 Ca\n0.178081 0.805250 0.750000 Ca\n0.821919 0.194750 0.250000 Ca\n0.632829 0.348343 0.822210 C\n0.367171 0.651657 0.177790 C\n0.367171 0.651657 0.322210 C\n0.632829 0.348343 0.677790 C\n0.883127 0.816060 0.318911 C\n0.116873 0.183940 0.681089 C\n0.116873 0.183940 0.818911 C\n0.883127 0.816060 0.181089 C\n0.893669 0.680441 0.321477 C\n0.106331 0.319559 0.678523 C\n0.106331 0.319559 0.821477 C\n0.893669 0.680441 0.178523 C\n0.647916 0.213196 0.818580 C\n0.352084 0.786804 0.181420 C\n0.352084 0.786804 0.318580 C\n0.647916 0.213196 0.681420 C\n0.842460 0.916876 0.427185 S\n0.157540 0.083124 0.572815 S\n0.157540 0.083124 0.927185 S\n0.842460 0.916876 0.072815 S\n0.625212 0.470372 0.917756 S\n0.374788 0.529628 0.082244 S\n0.374788 0.529628 0.417756 S\n0.625212 0.470372 0.582244 S\n0.840371 0.507595 0.375988 S\n0.159629 0.492405 0.624012 S\n0.159629 0.492405 0.875988 S\n0.840371 0.507595 0.124012 S\n0.317639 0.897620 0.417544 S\n0.682361 0.102380 0.582456 S\n0.682361 0.102380 0.917544 S\n0.317639 0.897620 0.082456 S\n0.245802 0.792047 0.960300 O\n0.754198 0.207953 0.039700 O\n0.754198 0.207953 0.460300 O\n0.245802 0.792047 0.539700 O\n0.038114 0.509873 0.750000 O\n0.961886 0.490127 0.250000 O\n0.743016 0.797198 0.968168 O\n0.256984 0.202802 0.031832 O\n0.256984 0.202802 0.468168 O\n0.743016 0.797198 0.531832 O\n0.337039 0.624628 0.750000 O\n0.662961 0.375372 0.250000 O\n0.003661 0.892897 0.750000 O\n0.996339 0.107103 0.250000 O\n0.662948 0.996053 0.750000 O\n0.337052 0.003947 0.250000 O\n",
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{
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"structure_string": "Li12 V1 Fe3 P4 C4 O28\n1.0\n6.532757 0.000000 0.000000\n0.000000 8.494644 0.000000\n0.000000 0.908728 10.016741\nLi V Fe P C O\n12 1 3 4 4 28\ndirect\n0.000000 0.907683 0.618239 Li\n0.000000 0.904221 0.118077 Li\n0.227983 0.725100 0.875263 Li\n0.772017 0.725100 0.875263 Li\n0.229309 0.723987 0.376187 Li\n0.770691 0.723987 0.376187 Li\n0.723771 0.275842 0.623761 Li\n0.276229 0.275842 0.623761 Li\n0.725453 0.275959 0.125162 Li\n0.274547 0.275959 0.125162 Li\n0.500000 0.093693 0.881214 Li\n0.500000 0.095592 0.380953 Li\n0.000000 0.330877 0.395805 V\n0.500000 0.665588 0.605752 Fe\n0.500000 0.665592 0.106579 Fe\n0.000000 0.333559 0.894290 Fe\n0.000000 0.588583 0.638864 P\n0.000000 0.587628 0.141173 P\n0.500000 0.411871 0.859951 P\n0.500000 0.410935 0.360728 P\n0.500000 0.965551 0.649300 C\n0.500000 0.965606 0.149668 C\n0.000000 0.033688 0.850081 C\n0.000000 0.035686 0.349563 C\n0.500000 0.930051 0.527112 O\n0.000000 0.887829 0.820960 O\n0.500000 0.929596 0.027301 O\n0.500000 0.851359 0.745226 O\n0.000000 0.889950 0.322175 O\n0.500000 0.851806 0.245584 O\n0.186538 0.690749 0.586434 O\n0.813462 0.690749 0.586434 O\n0.186737 0.689428 0.088537 O\n0.813263 0.689428 0.088537 O\n0.500000 0.578618 0.909499 O\n0.000000 0.569726 0.794960 O\n0.500000 0.578741 0.409717 O\n0.000000 0.571092 0.296744 O\n0.500000 0.428637 0.703899 O\n0.000000 0.422248 0.588886 O\n0.500000 0.429365 0.203897 O\n0.000000 0.421253 0.090155 O\n0.313329 0.310092 0.912811 O\n0.686671 0.310092 0.912811 O\n0.682920 0.307759 0.414080 O\n0.317080 0.307759 0.414080 O\n0.000000 0.148095 0.753925 O\n0.500000 0.111696 0.679206 O\n0.000000 0.149375 0.253203 O\n0.000000 0.070035 0.972331 O\n0.500000 0.112010 0.178678 O\n0.000000 0.074328 0.471837 O\n",
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{
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{
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"energy_uncorrected": -267.4644094,
"band_gap": 3.4476,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008419,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:43.259000Z",
"spacegroup": 14
}
]
}