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{
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{
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{
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"structure_string": "Li18 V4 P8 H2 O36\n1.0\n-3.438840 7.078627 7.275352\n3.438840 -7.078627 7.275352\n3.438840 7.078627 -7.275352\nLi V P H O\n18 4 8 2 36\ndirect\n0.023388 0.244246 0.758266 Li\n0.023388 0.765122 0.279142 Li\n0.757511 0.879074 0.378437 Li\n0.998959 0.617240 0.881719 Li\n0.240583 0.876247 0.864336 Li\n0.504120 0.004120 0.500000 Li\n0.271688 0.271688 0.000000 Li\n0.747892 0.747892 0.000000 Li\n0.990237 0.990237 0.000000 Li\n0.271688 0.771688 0.500000 Li\n0.504120 0.504120 0.000000 Li\n0.990237 0.490237 0.500000 Li\n0.747892 0.247892 0.500000 Li\n0.011911 0.376247 0.135664 Li\n0.735522 0.117240 0.118281 Li\n0.500638 0.379074 0.621563 Li\n0.485980 0.744246 0.720858 Li\n0.485980 0.265122 0.241734 Li\n0.245459 0.998155 0.240748 V\n0.757407 0.498155 0.252696 V\n0.245459 0.504711 0.747304 V\n0.757407 0.004711 0.759252 V\n0.970589 0.108781 0.361808 P\n0.756622 0.390608 0.866014 P\n0.248472 0.389344 0.359128 P\n0.485052 0.114841 0.870211 P\n0.244630 0.614841 0.129789 P\n0.030215 0.889344 0.640872 P\n0.746973 0.608781 0.638192 P\n0.524593 0.890608 0.133986 P\n0.583724 0.689362 0.394362 H\n0.294999 0.189362 0.605638 H\n0.162110 0.510402 0.151708 O\n0.154016 0.992659 0.661358 O\n0.201815 0.445764 0.883276 O\n0.201815 0.818539 0.256051 O\n0.949433 0.684564 0.393817 O\n0.949433 0.055616 0.764869 O\n0.205396 0.757671 0.947725 O\n0.678620 0.742979 0.435640 O\n0.942683 0.019852 0.422831 O\n0.905350 0.481903 0.923447 O\n0.722797 0.524625 0.076955 O\n0.046754 0.354174 0.568870 O\n0.046754 0.977885 0.192580 O\n0.722797 0.145841 0.698172 O\n0.451727 0.173129 0.778598 O\n0.096416 0.327094 0.269322 O\n0.843469 0.088638 0.254830 O\n0.665234 0.407350 0.757884 O\n0.833808 0.588638 0.745170 O\n0.649466 0.907350 0.242116 O\n0.394531 0.673129 0.221402 O\n0.057772 0.827094 0.730678 O\n0.785305 0.477885 0.431130 O\n0.785305 0.854174 0.807420 O\n0.447670 0.645841 0.923045 O\n0.447670 0.024625 0.301828 O\n0.558456 0.981903 0.076553 O\n0.597021 0.519852 0.577169 O\n0.307339 0.242979 0.564360 O\n0.809946 0.257671 0.052275 O\n0.290747 0.555616 0.606183 O\n0.290747 0.184564 0.235131 O\n0.562488 0.318539 0.116724 O\n0.562488 0.945764 0.743949 O\n0.358694 0.010402 0.848292 O\n0.331301 0.492659 0.338642 O\n",
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{
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"id": "mp-755618",
"created_at": "2022-09-04T14:41:14.623375Z",
"structure_string": "Li1 V1 P4 H4 O14\n1.0\n5.228457 0.141503 0.081466\n2.341229 6.796212 0.038620\n1.095535 0.807558 7.961060\nLi V P H O\n1 1 4 4 14\ndirect\n0.999990 0.000037 0.000040 Li\n0.999886 0.499999 0.000111 V\n0.319388 0.220059 0.309471 P\n0.376950 0.625789 0.227480 P\n0.623050 0.374243 0.772533 P\n0.680606 0.779946 0.690506 P\n0.104023 0.796887 0.432579 H\n0.691859 0.979016 0.372359 H\n0.308116 0.020982 0.627573 H\n0.896057 0.203099 0.567421 H\n0.166923 0.254236 0.155278 O\n0.182691 0.156821 0.475641 O\n0.182299 0.685896 0.089847 O\n0.324138 0.405406 0.831817 O\n0.350675 0.427913 0.337471 O\n0.286133 0.781911 0.358050 O\n0.619086 0.072413 0.268165 O\n0.380887 0.927518 0.731727 O\n0.714056 0.217969 0.642024 O\n0.649382 0.572088 0.662522 O\n0.675807 0.594653 0.168123 O\n0.817643 0.314140 0.910240 O\n0.817280 0.843211 0.524330 O\n0.833074 0.745766 0.844690 O\n",
"nsites": 24,
"nelements": 5,
"elements": [
"Li",
"V",
"P",
"H",
"O"
],
"chemical_system": "H-Li-O-P-V",
"density": 2.433461192293233,
"density_atomic": 0.08582496848377864,
"volume": 279.63890257106385,
"volume_molar": 7.016770138561968,
"formula_full": "Li1 V1 P4 H4 O14",
"formula_reduced": "LiVP4(H2O7)2",
"formula_anonymous": "ABC4D4E14",
"energy": -171.27580426,
"energy_per_atom": -7.136491844166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -159.95780426,
"band_gap": 2.2388000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0013347,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:28.904000Z",
"spacegroup": 2
}
]
}