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{
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{
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{
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{
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{
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{
"id": "mp-1218491",
"created_at": "2022-09-04T14:39:36.024936Z",
"structure_string": "Sr2 Ca2 Ni2 W2 O12\n1.0\n-5.569253 -0.000004 0.002563\n-0.012779 0.000003 -7.896755\n-0.000004 -5.652672 -0.000001\nSr Ca Ni W O\n2 2 2 2 12\ndirect\n0.994682 0.249525 0.531085 Sr\n0.494677 0.749525 0.968913 Sr\n0.010170 0.753123 0.451269 Ca\n0.510170 0.253122 0.048731 Ca\n0.500088 0.500219 0.502446 Ni\n0.000078 0.000213 0.997559 Ni\n0.499861 0.999272 0.500652 W\n0.999864 0.499278 0.999350 W\n0.791008 0.462201 0.272451 O\n0.291007 0.962208 0.227546 O\n0.191881 0.544766 0.716198 O\n0.691881 0.044760 0.783801 O\n0.715498 0.458030 0.803824 O\n0.215499 0.958025 0.696177 O\n0.273896 0.532493 0.209646 O\n0.773893 0.032498 0.290352 O\n0.936509 0.741145 0.024866 O\n0.436508 0.241146 0.475146 O\n0.086414 0.259225 0.983723 O\n0.586414 0.759225 0.516265 O\n",
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{
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"O"
],
"chemical_system": "O-P-V",
"density": 3.0627866295805553,
"density_atomic": 0.08201768300538642,
"volume": 487.69970735911966,
"volume_molar": 7.342490715818567,
"formula_full": "V4 P8 O28",
"formula_reduced": "VP2O7",
"formula_anonymous": "AB2C7",
"energy": -322.02214603000004,
"energy_per_atom": -8.05055365075,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -295.98614603,
"band_gap": 1.3254,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 3.9984375,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:26.718000Z",
"spacegroup": 15
},
{
"id": "mp-772145",
"created_at": "2022-09-04T14:39:35.924264Z",
"structure_string": "Li4 V2 P4 O14\n1.0\n9.482636 0.149771 0.033575\n-4.083588 7.075948 -0.065602\n-8.137267 -1.139372 4.742025\nLi V P O\n4 2 4 14\ndirect\n0.505213 0.671444 0.951561 Li\n0.279936 0.828414 0.333736 Li\n0.720046 0.171541 0.666289 Li\n0.494745 0.328453 0.048493 Li\n0.000099 0.499997 0.000015 V\n0.500052 0.000391 0.999928 V\n0.154729 0.391547 0.470617 P\n0.079009 0.108392 0.263117 P\n0.920988 0.891559 0.736893 P\n0.845329 0.608411 0.529450 P\n0.004523 0.764257 0.944798 O\n0.180892 0.735595 0.740814 O\n0.208553 0.051739 0.875673 O\n0.367660 0.462634 0.757773 O\n0.175844 0.551603 0.343149 O\n0.265849 0.250048 0.515846 O\n0.704947 0.962691 0.595152 O\n0.295157 0.037394 0.404921 O\n0.734146 0.749921 0.484174 O\n0.824137 0.448350 0.656878 O\n0.632235 0.537253 0.242204 O\n0.791413 0.948286 0.124254 O\n0.819095 0.264408 0.259116 O\n0.995400 0.235674 0.055151 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"V",
"P",
"O"
],
"chemical_system": "Li-O-P-V",
"density": 2.4584634748135503,
"density_atomic": 0.0744083932050574,
"volume": 322.54425833198565,
"volume_molar": 8.093362187520919,
"formula_full": "Li4 V2 P4 O14",
"formula_reduced": "Li2VP2O7",
"formula_anonymous": "AB2C2D7",
"energy": -179.8260298,
"energy_per_atom": -7.492751241666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -166.8080298,
"band_gap": 2.3214999999999995,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 6.0013197,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:40.110000Z",
"spacegroup": 15
}
]
}