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{
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"structure_string": "K6 Mo4 Cl18\n1.0\n3.503182 -6.067689 -0.000000\n3.503182 6.067689 0.000000\n-0.000000 0.000000 16.954665\nK Mo Cl\n6 4 18\ndirect\n0.666667 0.333333 0.433620 K\n0.333333 0.666667 0.566380 K\n0.333333 0.666667 0.933620 K\n0.666667 0.333333 0.066380 K\n0.000000 0.000000 0.250000 K\n0.000000 0.000000 0.750000 K\n0.666667 0.333333 0.830964 Mo\n0.333333 0.666667 0.169036 Mo\n0.333333 0.666667 0.330964 Mo\n0.666667 0.333333 0.669037 Mo\n0.785154 0.128166 0.589272 Cl\n0.656987 0.785154 0.089272 Cl\n0.871833 0.656987 0.589272 Cl\n0.214845 0.871833 0.410728 Cl\n0.006177 0.459528 0.750000 Cl\n0.540471 0.546649 0.750000 Cl\n0.453351 -0.006178 0.750000 Cl\n0.459528 0.453350 0.250000 Cl\n0.343013 0.214845 0.910728 Cl\n-0.006178 0.540472 0.250000 Cl\n0.214845 0.871833 0.089272 Cl\n0.128166 0.343013 0.089272 Cl\n0.656987 0.785154 0.410728 Cl\n0.128166 0.343013 0.410728 Cl\n0.785154 0.128166 0.910728 Cl\n0.546649 0.006177 0.250000 Cl\n0.343013 0.214845 0.589272 Cl\n0.871833 0.656987 0.910728 Cl\n",
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"created_at": "2022-09-04T14:37:14.478275Z",
"updated_at": "2022-09-04T14:37:14.478303Z",
"structure_string": "Li4 V6 Sn2 O16\n1.0\n5.844980 0.000145 -0.000279\n-2.922365 5.061685 0.000559\n0.000397 -0.000687 9.850272\nLi V Sn O\n4 6 2 16\ndirect\n0.333329 0.666669 0.894831 Li\n-0.000091 0.999958 0.991951 Li\n0.000093 0.000050 0.491951 Li\n0.666672 0.333341 0.394831 Li\n0.175636 0.351384 0.214027 V\n0.824365 0.175748 0.714026 V\n0.824352 0.648631 0.714022 V\n0.648527 0.824276 0.214016 V\n0.175650 0.824281 0.214022 V\n0.351474 0.175749 0.714016 V\n0.333385 0.666707 0.494134 Sn\n0.666616 0.333320 0.994134 Sn\n0.319023 0.159519 0.103364 O\n0.840395 0.680882 0.103378 O\n0.666742 0.333380 0.596198 O\n0.515630 0.031176 0.839820 O\n0.515630 0.484478 0.839822 O\n0.680978 0.840497 0.603364 O\n0.484371 0.515546 0.339821 O\n0.031143 0.515590 0.339847 O\n0.159616 0.319138 0.603374 O\n0.000071 0.000049 0.805135 O\n-0.000071 -0.000023 0.305135 O\n0.333259 0.666640 0.096198 O\n0.968858 0.484447 0.839847 O\n0.159607 0.840489 0.603378 O\n0.484372 0.968850 0.339822 O\n0.840385 0.159522 0.103374 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"V",
"Sn",
"O"
],
"chemical_system": "Li-O-Sn-V",
"density": 4.711175317647405,
"density_atomic": 0.09607832890264327,
"volume": 291.4288822443255,
"volume_molar": 6.267949108588547,
"formula_full": "Li4 V6 Sn2 O16",
"formula_reduced": "Li2V3SnO8",
"formula_anonymous": "AB2C3D8",
"energy_above_hull": 2.847777307142857,
"spacegroup": 186
},
{
"id": "jvasp-45779",
"created_at": "2022-09-04T14:38:00.261274Z",
"updated_at": "2022-09-04T14:38:00.261301Z",
"structure_string": "Li8 V4 O4 F12\n1.0\n0.000000 4.918869 -0.000302\n11.423305 0.000000 0.000000\n0.000000 -0.000344 -5.033124\nLi V O F\n8 4 4 12\ndirect\n0.000000 0.789216 0.000000 Li\n0.000000 0.654014 0.500000 Li\n0.000000 0.362916 0.000000 Li\n0.000000 0.222733 0.500000 Li\n0.500001 0.722726 0.499999 Li\n0.500000 0.289215 -0.000000 Li\n0.500001 0.154019 0.499999 Li\n0.500000 0.862910 -0.000000 Li\n0.000000 0.931518 0.500000 V\n0.000000 0.052971 0.000000 V\n0.500001 0.431521 0.499999 V\n0.500000 0.552973 -0.000000 V\n0.792281 0.938381 0.177817 O\n0.707724 0.438382 0.177812 O\n0.292277 0.438382 0.822187 O\n0.207720 0.938381 0.822182 O\n0.231549 0.062531 0.334697 F\n0.224852 0.803849 0.326358 F\n0.219694 0.188555 0.818262 F\n0.280307 0.688552 0.818263 F\n0.275153 0.303850 0.326353 F\n0.268450 0.562529 0.334701 F\n0.731551 0.562529 0.665297 F\n0.719694 0.688552 0.181736 F\n0.724848 0.303850 0.673646 F\n0.775149 0.803849 0.673641 F\n0.780307 0.188555 0.181737 F\n0.768452 0.062531 0.665302 F\n",
"nsites": 28,
"nelements": 4,
"elements": [
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"O",
"F"
],
"chemical_system": "F-Li-O-V",
"density": 3.236836154054362,
"density_atomic": 0.09900642303147705,
"volume": 282.8099343726212,
"volume_molar": 6.082575832565312,
"formula_full": "Li8 V4 O4 F12",
"formula_reduced": "Li2VOF3",
"formula_anonymous": "ABC2D3",
"energy_above_hull": 0.8502140782142857,
"spacegroup": 30
}
]
}