mirror of https://github.com/phonopy/phonopy.git
512 lines
22 KiB
YAML
512 lines
22 KiB
YAML
phonopy:
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version: 2.8.1
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frequency_unit_conversion_factor: 15.633302
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symmetry_tolerance: 1.00000e-05
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nac_unit_conversion_factor: 14.399652
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configuration:
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save_params: ".true."
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physical_unit:
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atomic_mass: "AMU"
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length: "angstrom"
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force_constants: "eV/angstrom^2"
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space_group:
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type: "I-43d"
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number: 220
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Hall_symbol: "I -4bd 2c 3"
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primitive_matrix:
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- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]
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- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]
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- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]
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supercell_matrix:
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- [ 1, 0, 0 ]
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- [ 0, 1, 0 ]
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- [ 0, 0, 1 ]
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primitive_cell:
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lattice:
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- [ -3.352802255000000, 3.352802255000001, 3.352802255000000 ] # a
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- [ 3.352802255000000, -3.352802255000001, 3.352802255000000 ] # b
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- [ 3.352802255000000, 3.352802255000001, -3.352802255000000 ] # c
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points:
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- symbol: N # 1
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coordinates: [ 0.858103500000000, 0.500000000000000, 1.000000000000000 ]
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mass: 14.006700
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- symbol: N # 2
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coordinates: [ 0.500000000000000, 0.000000000000000, 0.358103500000000 ]
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mass: 14.006700
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- symbol: N # 3
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coordinates: [ 0.141896500000000, 0.141896500000000, 0.141896500000000 ]
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mass: 14.006700
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- symbol: N # 4
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coordinates: [ 0.000000000000000, 0.358103500000000, 0.500000000000000 ]
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mass: 14.006700
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- symbol: N # 5
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coordinates: [ 0.641896500000000, 0.641896500000000, 0.641896500000000 ]
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mass: 14.006700
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- symbol: N # 6
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coordinates: [ 1.000000000000000, 0.858103500000000, 0.500000000000000 ]
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mass: 14.006700
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- symbol: N # 7
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coordinates: [ 0.358103500000000, 0.500000000000000, 1.000000000000000 ]
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mass: 14.006700
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- symbol: N # 8
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coordinates: [ 0.500000000000000, 0.000000000000000, 0.858103500000000 ]
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mass: 14.006700
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- symbol: Zr # 9
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coordinates: [ 0.375000000000000, 0.250000000000000, 0.625000000000000 ]
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mass: 91.224000
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- symbol: Zr # 10
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coordinates: [ 0.250000000000000, 0.625000000000000, 0.375000000000000 ]
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mass: 91.224000
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- symbol: Zr # 11
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coordinates: [ 0.750000000000000, 0.875000000000000, 0.125000000000000 ]
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mass: 91.224000
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- symbol: Zr # 12
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coordinates: [ 0.625000000000000, 0.375000000000000, 0.250000000000000 ]
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mass: 91.224000
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- symbol: Zr # 13
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coordinates: [ 0.875000000000000, 0.125000000000000, 0.750000000000000 ]
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mass: 91.224000
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- symbol: Zr # 14
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coordinates: [ 0.125000000000000, 0.750000000000000, 0.875000000000000 ]
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mass: 91.224000
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reciprocal_lattice: # without 2pi
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- [ -0.000000000000000, 0.149128985836953, 0.149128985836953 ] # a*
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- [ 0.149128985836953, 0.000000000000000, 0.149128985836953 ] # b*
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- [ 0.149128985836953, 0.149128985836953, 0.000000000000000 ] # c*
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unit_cell:
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lattice:
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- [ 6.705604510000000, 0.000000000000000, 0.000000000000000 ] # a
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- [ 0.000000000000000, 6.705604510000000, 0.000000000000000 ] # b
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- [ 0.000000000000000, 0.000000000000000, 6.705604510000000 ] # c
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points:
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- symbol: N # 1
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coordinates: [ 0.320948250000000, 0.679051750000000, 0.179051750000000 ]
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mass: 14.006700
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reduced_to: 1
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- symbol: N # 2
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coordinates: [ 0.429051750000000, 0.929051750000000, 0.570948250000000 ]
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mass: 14.006700
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reduced_to: 2
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- symbol: N # 3
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coordinates: [ 0.570948250000000, 0.570948250000000, 0.570948250000000 ]
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mass: 14.006700
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reduced_to: 3
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- symbol: N # 4
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coordinates: [ 0.929051750000000, 0.570948250000000, 0.429051750000000 ]
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mass: 14.006700
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reduced_to: 4
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- symbol: N # 5
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coordinates: [ 0.820948250000000, 0.820948250000000, 0.820948250000000 ]
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mass: 14.006700
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reduced_to: 5
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- symbol: N # 6
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coordinates: [ 0.679051750000000, 0.820948250000000, 0.179051750000000 ]
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mass: 14.006700
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reduced_to: 6
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- symbol: N # 7
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coordinates: [ 0.070948250000000, 0.929051750000000, 0.429051750000000 ]
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mass: 14.006700
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reduced_to: 7
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- symbol: N # 8
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coordinates: [ 0.679051750000000, 0.179051750000000, 0.320948250000000 ]
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mass: 14.006700
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reduced_to: 8
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- symbol: N # 9
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coordinates: [ 0.820948250000000, 0.179051750000000, 0.679051750000000 ]
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mass: 14.006700
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reduced_to: 1
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- symbol: N # 10
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coordinates: [ 0.929051750000000, 0.429051750000000, 0.070948250000000 ]
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mass: 14.006700
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reduced_to: 2
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- symbol: N # 11
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coordinates: [ 0.070948250000000, 0.070948250000000, 0.070948250000000 ]
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mass: 14.006700
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reduced_to: 3
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- symbol: N # 12
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coordinates: [ 0.429051750000000, 0.070948250000000, 0.929051750000000 ]
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mass: 14.006700
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reduced_to: 4
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- symbol: N # 13
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coordinates: [ 0.320948250000000, 0.320948250000000, 0.320948250000000 ]
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mass: 14.006700
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reduced_to: 5
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- symbol: N # 14
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coordinates: [ 0.179051750000000, 0.320948250000000, 0.679051750000000 ]
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mass: 14.006700
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reduced_to: 6
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- symbol: N # 15
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coordinates: [ 0.570948250000000, 0.429051750000000, 0.929051750000000 ]
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mass: 14.006700
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reduced_to: 7
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- symbol: N # 16
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coordinates: [ 0.179051750000000, 0.679051750000000, 0.820948250000000 ]
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mass: 14.006700
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reduced_to: 8
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- symbol: Zr # 17
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coordinates: [ 0.750000000000000, 0.875000000000000, 0.500000000000000 ]
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mass: 91.224000
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reduced_to: 17
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- symbol: Zr # 18
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coordinates: [ 0.375000000000000, 0.000000000000000, 0.250000000000000 ]
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mass: 91.224000
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reduced_to: 18
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- symbol: Zr # 19
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coordinates: [ 0.625000000000000, 0.500000000000000, 0.250000000000000 ]
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mass: 91.224000
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reduced_to: 19
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- symbol: Zr # 20
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coordinates: [ 0.000000000000000, 0.250000000000000, 0.375000000000000 ]
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mass: 91.224000
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reduced_to: 20
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- symbol: Zr # 21
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coordinates: [ 0.000000000000000, 0.750000000000000, 0.125000000000000 ]
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mass: 91.224000
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reduced_to: 21
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- symbol: Zr # 22
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coordinates: [ 0.750000000000000, 0.125000000000000, 0.000000000000000 ]
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mass: 91.224000
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reduced_to: 22
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- symbol: Zr # 23
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coordinates: [ 0.250000000000000, 0.375000000000000, 0.000000000000000 ]
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mass: 91.224000
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reduced_to: 17
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- symbol: Zr # 24
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coordinates: [ 0.875000000000000, 0.500000000000000, 0.750000000000000 ]
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mass: 91.224000
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reduced_to: 18
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- symbol: Zr # 25
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coordinates: [ 0.125000000000000, 0.000000000000000, 0.750000000000000 ]
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mass: 91.224000
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reduced_to: 19
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- symbol: Zr # 26
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coordinates: [ 0.500000000000000, 0.750000000000000, 0.875000000000000 ]
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mass: 91.224000
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reduced_to: 20
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- symbol: Zr # 27
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coordinates: [ 0.500000000000000, 0.250000000000000, 0.625000000000000 ]
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mass: 91.224000
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reduced_to: 21
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- symbol: Zr # 28
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coordinates: [ 0.250000000000000, 0.625000000000000, 0.500000000000000 ]
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mass: 91.224000
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reduced_to: 22
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supercell:
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lattice:
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- [ 6.705604510000000, 0.000000000000000, 0.000000000000000 ] # a
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- [ 0.000000000000000, 6.705604510000000, 0.000000000000000 ] # b
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- [ 0.000000000000000, 0.000000000000000, 6.705604510000000 ] # c
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points:
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- symbol: N # 1
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coordinates: [ 0.320948250000000, 0.679051750000000, 0.179051750000000 ]
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mass: 14.006700
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reduced_to: 1
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- symbol: N # 2
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coordinates: [ 0.429051750000000, 0.929051750000000, 0.570948250000000 ]
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mass: 14.006700
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reduced_to: 2
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- symbol: N # 3
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coordinates: [ 0.570948250000000, 0.570948250000000, 0.570948250000000 ]
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mass: 14.006700
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reduced_to: 3
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- symbol: N # 4
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coordinates: [ 0.929051750000000, 0.570948250000000, 0.429051750000000 ]
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mass: 14.006700
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reduced_to: 4
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- symbol: N # 5
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coordinates: [ 0.820948250000000, 0.820948250000000, 0.820948250000000 ]
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mass: 14.006700
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reduced_to: 5
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- symbol: N # 6
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coordinates: [ 0.679051750000000, 0.820948250000000, 0.179051750000000 ]
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mass: 14.006700
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reduced_to: 6
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- symbol: N # 7
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coordinates: [ 0.070948250000000, 0.929051750000000, 0.429051750000000 ]
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mass: 14.006700
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reduced_to: 7
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- symbol: N # 8
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coordinates: [ 0.679051750000000, 0.179051750000000, 0.320948250000000 ]
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mass: 14.006700
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reduced_to: 8
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- symbol: N # 9
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coordinates: [ 0.820948250000000, 0.179051750000000, 0.679051750000000 ]
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mass: 14.006700
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reduced_to: 1
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- symbol: N # 10
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coordinates: [ 0.929051750000000, 0.429051750000000, 0.070948250000000 ]
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mass: 14.006700
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reduced_to: 2
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- symbol: N # 11
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coordinates: [ 0.070948250000000, 0.070948250000000, 0.070948250000000 ]
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mass: 14.006700
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reduced_to: 3
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- symbol: N # 12
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coordinates: [ 0.429051750000000, 0.070948250000000, 0.929051750000000 ]
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mass: 14.006700
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reduced_to: 4
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- symbol: N # 13
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coordinates: [ 0.320948250000000, 0.320948250000000, 0.320948250000000 ]
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mass: 14.006700
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reduced_to: 5
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- symbol: N # 14
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coordinates: [ 0.179051750000000, 0.320948250000000, 0.679051750000000 ]
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mass: 14.006700
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reduced_to: 6
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- symbol: N # 15
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coordinates: [ 0.570948250000000, 0.429051750000000, 0.929051750000000 ]
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mass: 14.006700
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reduced_to: 7
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- symbol: N # 16
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coordinates: [ 0.179051750000000, 0.679051750000000, 0.820948250000000 ]
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mass: 14.006700
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reduced_to: 8
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- symbol: Zr # 17
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coordinates: [ 0.750000000000000, 0.875000000000000, 0.500000000000000 ]
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mass: 91.224000
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reduced_to: 17
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- symbol: Zr # 18
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coordinates: [ 0.375000000000000, 0.000000000000000, 0.250000000000000 ]
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mass: 91.224000
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reduced_to: 18
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- symbol: Zr # 19
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coordinates: [ 0.625000000000000, 0.500000000000000, 0.250000000000000 ]
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mass: 91.224000
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reduced_to: 19
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- symbol: Zr # 20
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coordinates: [ 0.000000000000000, 0.250000000000000, 0.375000000000000 ]
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mass: 91.224000
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reduced_to: 20
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- symbol: Zr # 21
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coordinates: [ 0.000000000000000, 0.750000000000000, 0.125000000000000 ]
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mass: 91.224000
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reduced_to: 21
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- symbol: Zr # 22
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coordinates: [ 0.750000000000000, 0.125000000000000, 0.000000000000000 ]
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mass: 91.224000
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reduced_to: 22
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- symbol: Zr # 23
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coordinates: [ 0.250000000000000, 0.375000000000000, 0.000000000000000 ]
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mass: 91.224000
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reduced_to: 17
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- symbol: Zr # 24
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coordinates: [ 0.875000000000000, 0.500000000000000, 0.750000000000000 ]
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mass: 91.224000
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reduced_to: 18
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- symbol: Zr # 25
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coordinates: [ 0.125000000000000, 0.000000000000000, 0.750000000000000 ]
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mass: 91.224000
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reduced_to: 19
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- symbol: Zr # 26
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coordinates: [ 0.500000000000000, 0.750000000000000, 0.875000000000000 ]
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mass: 91.224000
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reduced_to: 20
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- symbol: Zr # 27
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coordinates: [ 0.500000000000000, 0.250000000000000, 0.625000000000000 ]
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mass: 91.224000
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reduced_to: 21
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- symbol: Zr # 28
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coordinates: [ 0.250000000000000, 0.625000000000000, 0.500000000000000 ]
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mass: 91.224000
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reduced_to: 22
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born_effective_charge:
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- # 1 (N)
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- [ -3.736104220000000, 0.045904160000000, 0.373251460000000 ]
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- [ 0.373251460000000, -3.736104220000000, -0.045904160000000 ]
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- [ 0.045904160000000, -0.373251460000000, -3.736104220000000 ]
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- # 2 (N)
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- [ -3.736104220000000, -0.373251460000000, 0.045904160000000 ]
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- [ -0.045904160000000, -3.736104220000000, 0.373251460000000 ]
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- [ 0.373251460000000, 0.045904160000000, -3.736104220000000 ]
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- # 3 (N)
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- [ -3.736104220000000, -0.373251460000000, -0.045904160000000 ]
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- [ -0.045904160000000, -3.736104220000000, -0.373251460000000 ]
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- [ -0.373251460000000, -0.045904160000000, -3.736104220000000 ]
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- # 4 (N)
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- [ -3.736104220000000, 0.373251460000000, -0.045904160000000 ]
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- [ 0.045904160000000, -3.736104220000000, 0.373251460000000 ]
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- [ -0.373251460000000, 0.045904160000000, -3.736104220000000 ]
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- # 5 (N)
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- [ -3.736104220000000, -0.045904160000000, -0.373251460000000 ]
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- [ -0.373251460000000, -3.736104220000000, -0.045904160000000 ]
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- [ -0.045904160000000, -0.373251460000000, -3.736104220000000 ]
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- # 6 (N)
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- [ -3.736104220000000, 0.045904160000000, -0.373251460000000 ]
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- [ 0.373251460000000, -3.736104220000000, 0.045904160000000 ]
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- [ -0.045904160000000, 0.373251460000000, -3.736104220000000 ]
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- # 7 (N)
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- [ -3.736104220000000, 0.373251460000000, 0.045904160000000 ]
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- [ 0.045904160000000, -3.736104220000000, -0.373251460000000 ]
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- [ 0.373251460000000, -0.045904160000000, -3.736104220000000 ]
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- # 8 (N)
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- [ -3.736104220000000, -0.045904160000000, 0.373251460000000 ]
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- [ -0.373251460000000, -3.736104220000000, 0.045904160000000 ]
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- [ 0.045904160000000, 0.373251460000000, -3.736104220000000 ]
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- # 9 (Zr)
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- [ 5.079077180000000, -0.000000000000000, 0.041929780000000 ]
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- [ 0.000000000000000, 4.786262500000000, -0.000000000000000 ]
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- [ -0.041929780000000, 0.000000000000000, 5.079077180000000 ]
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- # 10 (Zr)
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- [ 4.786262500000000, 0.000000000000000, 0.000000000000000 ]
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- [ 0.000000000000000, 5.079077180000000, -0.041929780000000 ]
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- [ 0.000000000000000, 0.041929780000000, 5.079077180000000 ]
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- # 11 (Zr)
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- [ 4.786262500000000, 0.000000000000000, -0.000000000000000 ]
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- [ 0.000000000000000, 5.079077180000000, 0.041929780000000 ]
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- [ -0.000000000000000, -0.041929780000000, 5.079077180000000 ]
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- # 12 (Zr)
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- [ 5.079077180000000, -0.041929780000000, 0.000000000000000 ]
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- [ 0.041929780000000, 5.079077180000000, -0.000000000000000 ]
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- [ 0.000000000000000, -0.000000000000000, 4.786262500000000 ]
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- # 13 (Zr)
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- [ 5.079077180000000, 0.041929780000000, -0.000000000000000 ]
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- [ -0.041929780000000, 5.079077180000000, -0.000000000000000 ]
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- [ -0.000000000000000, -0.000000000000000, 4.786262500000000 ]
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- # 14 (Zr)
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- [ 5.079077180000000, -0.000000000000000, -0.041929780000000 ]
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- [ 0.000000000000000, 4.786262500000000, 0.000000000000000 ]
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- [ 0.041929780000000, -0.000000000000000, 5.079077180000000 ]
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dielectric_constant:
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- [ 13.369336170000000, 0.000000000000000, 0.000000000000000 ]
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- [ 0.000000000000000, 13.369336170000000, 0.000000000000000 ]
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- [ 0.000000000000000, 0.000000000000000, 13.369336170000000 ]
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displacements:
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- atom: 1
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displacement:
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[ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ]
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forces:
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- [ -0.1283851600000000, -0.0057294500000000, -0.0052837300000000 ]
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- [ -0.0015921200000000, 0.0014292000000000, 0.0006069900000000 ]
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- [ 0.0036626600000000, -0.0014453800000000, 0.0048836900000000 ]
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- [ 0.0059695500000000, 0.0042766800000000, -0.0048100800000000 ]
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- [ 0.0058108800000000, 0.0004536400000000, 0.0048077400000000 ]
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- [ 0.0416248600000000, 0.0126245200000000, -0.0034405600000000 ]
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- [ 0.0063015000000000, -0.0095814200000000, -0.0079678000000000 ]
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- [ -0.0004031400000000, -0.0048982100000000, 0.0002304600000000 ]
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- [ 0.0030584800000000, -0.0012600200000000, -0.0012621600000000 ]
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- [ 0.0059617700000000, 0.0057860300000000, 0.0006156900000000 ]
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- [ 0.0037146900000000, -0.0058139900000000, 0.0014085300000000 ]
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- [ -0.0015980800000000, 0.0042743800000000, -0.0013841100000000 ]
|
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