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{
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{
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"structure_string": "Sn3 P4 O14\n1.0\n5.528216 0.024170 0.439559\n2.929194 6.522867 -0.179817\n0.313431 0.910077 9.006561\nSn P O\n3 4 14\ndirect\n0.762267 0.396010 0.327977 Sn\n0.237733 0.603991 0.672023 Sn\n0.000000 0.000000 0.000000 Sn\n0.654555 0.692104 0.958133 P\n0.884080 0.347121 0.715441 P\n0.115920 0.652880 0.284558 P\n0.345444 0.307896 0.041867 P\n0.863700 0.652861 0.370239 O\n0.348635 0.410320 0.891407 O\n0.651365 0.589681 0.108592 O\n0.136299 0.347140 0.629761 O\n0.658774 0.408897 0.613018 O\n0.829140 0.814254 0.934753 O\n0.797265 0.521108 0.834911 O\n0.074644 0.858002 0.202995 O\n0.202734 0.478893 0.165089 O\n0.170859 0.185747 0.065247 O\n0.624788 0.183693 0.095710 O\n0.925356 0.141999 0.797005 O\n0.341226 0.591104 0.386981 O\n0.375212 0.816307 0.904290 O\n",
"nsites": 21,
"nelements": 3,
"elements": [
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"P",
"O"
],
"chemical_system": "O-P-Sn",
"density": 3.5935992771856293,
"density_atomic": 0.06455307211488294,
"volume": 325.3137195798676,
"volume_molar": 9.328976240329196,
"formula_full": "Sn3 P4 O14",
"formula_reduced": "Sn3(P2O7)2",
"formula_anonymous": "A3B4C14",
"energy_above_hull": 2.735245528571429,
"spacegroup": 2
},
{
"id": "jvasp-13427",
"created_at": "2022-09-04T14:37:05.881609Z",
"updated_at": "2022-09-04T14:37:05.881631Z",
"structure_string": "Sr4 Zn3 F14\n1.0\n6.834331 -0.000000 0.000933\n3.417166 5.918015 0.000467\n-0.001520 -0.000000 7.147279\nSr Zn F\n4 3 14\ndirect\n0.005581 0.000000 0.469486 Sr\n0.338895 0.333333 0.231749 Sr\n0.672229 0.666666 0.231749 Sr\n0.005561 0.000000 0.994016 Sr\n0.464210 0.541350 0.731754 Zn\n0.005560 0.458649 0.731754 Zn\n0.546930 0.000000 0.731748 Zn\n0.765262 0.240249 0.731749 F\n0.005514 0.390268 0.001398 F\n0.395782 0.609732 0.001398 F\n0.245849 0.000000 0.731760 F\n0.738801 0.266744 0.231763 F\n0.005545 0.733255 0.231764 F\n0.005511 0.759750 0.731750 F\n0.615292 0.000000 0.462103 F\n0.672225 0.666644 0.731758 F\n0.338869 0.333355 0.731758 F\n0.005569 0.390222 0.462110 F\n0.395792 0.609777 0.462110 F\n0.272316 0.000000 0.231722 F\n0.615313 0.000000 0.001396 F\n",
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"elements": [
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],
"chemical_system": "F-Sr-Zn",
"density": 4.668295439442117,
"density_atomic": 0.07264512515880346,
"volume": 289.07652033214407,
"volume_molar": 8.289807123100827,
"formula_full": "Sr4 Zn3 F14",
"formula_reduced": "Sr4Zn3F14",
"formula_anonymous": "A3B4C14",
"energy_above_hull": 0.1936298511904761,
"spacegroup": 189
}
]
}