4000 Lattice="64.77503436800619 0.0 0.0 0.0 64.77503436800619 0.0 0.0 0.0 64.77503436800619" Properties=species:S:1:pos:R:3:Z:I:1:forces:R:3 energy=-5930.3213154657315 pbc="F F F" Ba 0.05977136 -0.06331816 -0.04687467 56 -0.15130201 -0.13488318 -0.12491583 Ba 3.19868111 3.26360773 -0.05855235 56 0.16159637 0.15209016 -0.30701193 Ba 3.27446640 -0.05434663 3.22280227 56 0.05839211 -0.28771402 0.16898522 Ba 0.00599209 3.26600554 3.22905579 56 -0.32991553 0.03946387 0.15138864 Ba 6.43336958 0.06128938 -0.03860010 56 0.05564384 -0.25127830 -0.19622827 Ba 9.66616195 3.18970550 -0.01981977 56 0.01116881 0.19218572 -0.28306282 Ba 9.77794725 0.04719390 3.28777099 56 -0.11726709 -0.35577554 0.05073126 Ba 6.39758122 3.26463797 3.28487540 56 0.13166238 0.17848682 0.14590313 Ba 13.01323860 -0.05423985 0.01601853 56 0.00042688 -0.18901772 -0.22660257 Ba 16.25829175 3.28822060 -0.01975678 56 -0.07071549 0.11587334 -0.30338583 Ba 16.20998782 0.01333698 3.27850680 56 -0.04211043 -0.29739044 0.19686115 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