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{
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"structure_string": "Pb4 I2 O2 F2\n1.0\n3.002799 -6.886942 0.000000\n3.002799 6.886942 0.000000\n0.000000 0.000000 6.028552\nPb I O F\n4 2 2 2\ndirect\n0.407488 0.592512 0.219113 Pb\n0.592512 0.407488 0.780887 Pb\n0.092512 0.907488 0.219113 Pb\n0.907488 0.092512 0.780887 Pb\n0.750000 0.250000 0.241279 I\n0.250000 0.750000 0.758721 I\n0.250000 0.250000 0.000000 O\n0.750000 0.750000 0.000000 O\n0.250000 0.250000 0.500000 F\n0.750000 0.750000 0.500000 F\n",
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"elements": [
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"O",
"F"
],
"chemical_system": "F-I-O-Pb",
"density": 7.675978165961591,
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"volume": 249.3421471839488,
"volume_molar": 15.015735077423775,
"formula_full": "Pb4 I2 O2 F2",
"formula_reduced": "Pb2IOF",
"formula_anonymous": "ABCD2",
"energy": -48.90538212,
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"updated_at": "2021-11-28T01:37:06.619000Z",
"spacegroup": 67
},
{
"id": "mp-851088",
"created_at": "2022-09-04T14:45:39.219312Z",
"structure_string": "Li10 V6 P16 O58\n1.0\n4.887497 8.470170 0.000000\n-4.887497 8.470170 0.000000\n0.000000 0.077847 14.076654\nLi V P O\n10 6 16 58\ndirect\n0.666309 0.236853 0.058970 Li\n0.664012 0.096551 0.559725 Li\n0.236853 0.666309 0.558970 Li\n0.096551 0.664012 0.059725 Li\n0.236420 0.100807 0.060155 Li\n0.100807 0.236420 0.560155 Li\n0.765119 0.334396 0.440183 Li\n0.334396 0.765119 0.940183 Li\n0.956106 0.021384 0.994659 Li\n0.021384 0.956106 0.494659 Li\n0.997282 0.565657 0.251126 V\n0.999623 0.437147 0.752142 V\n0.565657 0.997282 0.751126 V\n0.437147 0.999623 0.252142 V\n0.565169 0.435892 0.246370 V\n0.435892 0.565169 0.746370 V\n0.686307 0.224590 0.841042 P\n0.689150 0.088659 0.345039 P\n0.224590 0.686307 0.341042 P\n0.331479 0.334387 0.130955 P\n0.334387 0.331479 0.630955 P\n0.088659 0.689150 0.845039 P\n0.917605 0.780136 0.661824 P\n0.227083 0.087164 0.842102 P\n0.780136 0.917605 0.161824 P\n0.087164 0.227083 0.342102 P\n0.916457 0.307281 0.157757 P\n0.668400 0.664386 0.368779 P\n0.664386 0.668400 0.868779 P\n0.774439 0.315844 0.659506 P\n0.307281 0.916457 0.657757 P\n0.315844 0.774439 0.159506 P\n0.769719 0.231515 0.571011 O\n0.663556 0.259148 0.333093 O\n0.798928 0.010236 0.081912 O\n0.657065 0.082557 0.829023 O\n0.533139 0.381534 0.830561 O\n0.487511 0.325696 0.167624 O\n0.381534 0.533139 0.330561 O\n0.231515 0.769719 0.071011 O\n0.259148 0.663556 0.833093 O\n0.489046 0.186677 0.672881 O\n0.530215 0.095466 0.331356 O\n0.325696 0.487511 0.667624 O\n0.324751 0.339385 0.024769 O\n0.339385 0.324751 0.524769 O\n0.186677 0.489046 0.172881 O\n0.383804 0.088054 0.826551 O\n0.326131 0.188010 0.173158 O\n0.082557 0.657065 0.329023 O\n0.986818 0.805852 0.760003 O\n0.010236 0.798928 0.581912 O\n0.018537 0.773170 0.937785 O\n0.095466 0.530215 0.831356 O\n0.188010 0.326131 0.673158 O\n0.918080 0.743217 0.159888 O\n0.088054 0.383804 0.326551 O\n0.253781 0.088865 0.338844 O\n0.805852 0.986818 0.260003 O\n0.773170 0.018537 0.437785 O\n0.201040 0.011942 0.576379 O\n0.743217 0.918080 0.659888 O\n0.926182 0.618764 0.669965 O\n0.088865 0.253781 0.838844 O\n0.814231 0.666507 0.318042 O\n0.921016 0.462928 0.169263 O\n0.011942 0.201040 0.076379 O\n0.999746 0.231778 0.433925 O\n0.986703 0.211202 0.256795 O\n0.917424 0.341447 0.658917 O\n0.666507 0.814231 0.818042 O\n0.618764 0.926182 0.169965 O\n0.806272 0.522046 0.823019 O\n0.657586 0.682405 0.973699 O\n0.682405 0.657586 0.473699 O\n0.673887 0.512754 0.330622 O\n0.462928 0.921016 0.669263 O\n0.522046 0.806272 0.323019 O\n0.743746 0.342239 0.154943 O\n0.798878 0.206736 0.751722 O\n0.773651 0.204368 0.931976 O\n0.618520 0.473520 0.673916 O\n0.512754 0.673887 0.830622 O\n0.473520 0.618520 0.173916 O\n0.341447 0.917424 0.158917 O\n0.231778 0.999746 0.933925 O\n0.211202 0.986703 0.756795 O\n0.342239 0.743746 0.654943 O\n0.204368 0.773651 0.431976 O\n0.206736 0.798878 0.251722 O\n",
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"nelements": 4,
"elements": [
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"P",
"O"
],
"chemical_system": "Li-O-P-V",
"density": 2.5625755889085995,
"density_atomic": 0.07722082677363142,
"volume": 1165.4886869293698,
"volume_molar": 7.798596585418042,
"formula_full": "Li10 V6 P16 O58",
"formula_reduced": "Li5V3P8O29",
"formula_anonymous": "A3B5C8D29",
"energy": -683.03547132,
"energy_per_atom": -7.589283014666667,
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"formation_energy": null,
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"energy_uncorrected": -632.98947132,
"band_gap": 1.1904,
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"updated_at": "2021-11-28T01:37:14.956000Z",
"spacegroup": 9
}
]
}