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{
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{
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"structure_string": "Li4 V2 Ni2 O8\n1.0\n5.827577 -0.175000 0.052696\n0.180033 5.827423 0.052696\n-2.967534 -2.792086 4.071314\nLi V Ni O\n4 2 2 8\ndirect\n0.000000 0.499999 0.500000 Li\n0.500001 0.500000 0.500000 Li\n0.500000 0.000000 0.000000 Li\n0.500000 0.500000 0.000001 Li\n0.000000 -0.000001 0.500000 V\n0.000000 0.000000 0.000000 V\n-0.000000 0.500000 0.000000 Ni\n0.500001 -0.000000 0.500000 Ni\n0.232236 0.767747 0.005285 O\n0.230554 0.236604 0.483595 O\n0.232253 0.767764 0.494717 O\n0.763396 0.769447 0.016407 O\n0.236605 0.230552 0.983594 O\n0.767748 0.232235 0.505284 O\n0.769447 0.763395 0.516406 O\n0.767765 0.232252 0.994716 O\n",
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"structure_string": "In4 Si2 Ag4 Se12\n1.0\n7.126819 0.021202 2.135749\n3.155020 6.390449 2.135749\n0.028468 0.017753 12.781211\nIn Si Ag Se\n4 2 4 12\ndirect\n0.513857 0.319443 0.938877 In\n0.319444 0.513856 0.438877 In\n0.294993 0.173441 0.740553 In\n0.173441 0.294992 0.240553 In\n0.404360 0.934350 0.497898 Si\n0.934351 0.404359 0.997897 Si\n0.801070 0.396638 0.584862 Ag\n0.802800 0.992043 0.247985 Ag\n0.396639 0.801070 0.084862 Ag\n0.992044 0.802799 0.747985 Ag\n0.646191 0.605047 0.912358 Se\n0.046992 0.529052 0.627326 Se\n0.167755 0.649598 0.252555 Se\n0.604220 0.109385 0.453643 Se\n0.824788 0.363986 0.186113 Se\n0.109386 0.604220 0.953643 Se\n0.085270 0.100322 0.444931 Se\n0.649599 0.167755 0.752555 Se\n0.100323 0.085269 0.944931 Se\n0.605048 0.646190 0.412358 Se\n0.529053 0.046992 0.127326 Se\n0.363987 0.824787 0.686113 Se\n",
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"density": 5.677363441355593,
"density_atomic": 0.06201960757186507,
"volume": 322.4786609109877,
"volume_molar": 9.71005944051139,
"formula_full": "K4 Ca1 U3 O12",
"formula_reduced": "K4CaU3O12",
"formula_anonymous": "AB3C4D12",
"energy_above_hull": 2.545121121,
"spacegroup": 229
}
]
}