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ufo/test/unfold/primitive-phonopy.yaml
chn 7b4ea3bbf3 add unfold test
2024-12-02 18:27:40 +08:00

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phonopy:
version: "2.29.1"
frequency_unit_conversion_factor: 15.633302
symmetry_tolerance: 1.00000e-05
configuration:
atom_name: "Si C"
dim: "1 1 8"
npoints: "101"
band: "0.000000 0.000000 0.000000 0.000000 0.000000 0.500000"
band_labels: "$\\Gamma$ A"
eigenvectors: ".TRUE."
hdf5: ".TRUE."
physical_unit:
atomic_mass: "AMU"
length: "angstrom"
force: "eV/angstrom"
force_constants: "eV/angstrom^2"
space_group:
type: "P6_3mc"
number: 186
Hall_symbol: "P 6c -2c"
supercell_matrix:
- [ 1, 0, 0 ]
- [ 0, 1, 0 ]
- [ 0, 0, 8 ]
primitive_cell:
lattice:
- [ 3.088134807381758, -0.000000000000154, 0.000000000000000 ] # a
- [ -1.544067403741146, 2.674403193511545, 0.000000000000000 ] # b
- [ 0.000000000000000, 0.000000000000000, 10.109377238467092 ] # c
points:
- symbol: Si # 1
coordinates: [ 0.333333343000000, 0.666666687000003, 0.249901947844989 ]
mass: 28.085500
- symbol: Si # 2
coordinates: [ 0.666666626999998, 0.333333312999997, 0.749901947844989 ]
mass: 28.085500
- symbol: Si # 3
coordinates: [ 0.000000000000000, 0.000000000000000, 0.999844748400276 ]
mass: 28.085500
- symbol: Si # 4
coordinates: [ 0.000000000000000, 0.000000000000000, 0.499844748400277 ]
mass: 28.085500
- symbol: C # 5
coordinates: [ 0.333333343000000, 0.666666687000003, 0.437942000297622 ]
mass: 12.010700
- symbol: C # 6
coordinates: [ 0.666666626999998, 0.333333312999997, 0.937941970297620 ]
mass: 12.010700
- symbol: C # 7
coordinates: [ 0.000000000000000, 0.000000000000000, 0.187301319457117 ]
mass: 12.010700
- symbol: C # 8
coordinates: [ 0.000000000000000, 0.000000000000000, 0.687301319457117 ]
mass: 12.010700
reciprocal_lattice: # without 2pi
- [ 0.323820060448678, 0.186957599074574, 0.000000000000000 ] # a*
- [ 0.000000000000019, 0.373915198136975, 0.000000000000000 ] # b*
- [ 0.000000000000000, 0.000000000000000, 0.098918061559214 ] # c*
unit_cell:
lattice:
- [ 3.088134807381758, -0.000000000000154, 0.000000000000000 ] # a
- [ -1.544067403741146, 2.674403193511545, -0.000000000000000 ] # b
- [ 0.000000000000000, 0.000000000000000, 10.109377238467092 ] # c
points:
- symbol: Si # 1
coordinates: [ 0.333333343000000, 0.666666687000003, 0.249901947844989 ]
mass: 28.085500
reduced_to: 1
- symbol: Si # 2
coordinates: [ 0.666666626999998, 0.333333312999997, 0.749901947844989 ]
mass: 28.085500
reduced_to: 2
- symbol: Si # 3
coordinates: [ 0.000000000000000, -0.000000000000000, -0.000155251599723 ]
mass: 28.085500
reduced_to: 3
- symbol: Si # 4
coordinates: [ -0.000000000000000, 0.000000000000000, 0.499844748400277 ]
mass: 28.085500
reduced_to: 4
- symbol: C # 5
coordinates: [ 0.333333343000000, 0.666666687000003, 0.437942000297622 ]
mass: 12.010700
reduced_to: 5
- symbol: C # 6
coordinates: [ 0.666666626999998, 0.333333312999997, 0.937941970297620 ]
mass: 12.010700
reduced_to: 6
- symbol: C # 7
coordinates: [ -0.000000000000000, -0.000000000000000, 0.187301319457117 ]
mass: 12.010700
reduced_to: 7
- symbol: C # 8
coordinates: [ 0.000000000000000, 0.000000000000000, 0.687301319457117 ]
mass: 12.010700
reduced_to: 8
supercell:
lattice:
- [ 3.088134807381758, -0.000000000000154, 0.000000000000000 ] # a
- [ -1.544067403741146, 2.674403193511545, 0.000000000000000 ] # b
- [ 0.000000000000000, 0.000000000000000, 80.875017907736733 ] # c
points:
- symbol: Si # 1
coordinates: [ 0.333333343000000, 0.666666687000003, 0.031237743480624 ]
mass: 28.085500
reduced_to: 1
- symbol: Si # 2
coordinates: [ 0.333333343000000, 0.666666687000003, 0.156237743480624 ]
mass: 28.085500
reduced_to: 1
- symbol: Si # 3
coordinates: [ 0.333333343000000, 0.666666687000003, 0.281237743480624 ]
mass: 28.085500
reduced_to: 1
- symbol: Si # 4
coordinates: [ 0.333333343000000, 0.666666687000003, 0.406237743480624 ]
mass: 28.085500
reduced_to: 1
- symbol: Si # 5
coordinates: [ 0.333333343000000, 0.666666687000003, 0.531237743480624 ]
mass: 28.085500
reduced_to: 1
- symbol: Si # 6
coordinates: [ 0.333333343000000, 0.666666687000003, 0.656237743480624 ]
mass: 28.085500
reduced_to: 1
- symbol: Si # 7
coordinates: [ 0.333333343000000, 0.666666687000003, 0.781237743480624 ]
mass: 28.085500
reduced_to: 1
- symbol: Si # 8
coordinates: [ 0.333333343000000, 0.666666687000003, 0.906237743480624 ]
mass: 28.085500
reduced_to: 1
- symbol: Si # 9
coordinates: [ 0.666666626999998, 0.333333312999997, 0.093737743480624 ]
mass: 28.085500
reduced_to: 9
- symbol: Si # 10
coordinates: [ 0.666666626999998, 0.333333312999997, 0.218737743480624 ]
mass: 28.085500
reduced_to: 9
- symbol: Si # 11
coordinates: [ 0.666666626999998, 0.333333312999997, 0.343737743480624 ]
mass: 28.085500
reduced_to: 9
- symbol: Si # 12
coordinates: [ 0.666666626999998, 0.333333312999997, 0.468737743480624 ]
mass: 28.085500
reduced_to: 9
- symbol: Si # 13
coordinates: [ 0.666666626999998, 0.333333312999997, 0.593737743480624 ]
mass: 28.085500
reduced_to: 9
- symbol: Si # 14
coordinates: [ 0.666666626999998, 0.333333312999997, 0.718737743480624 ]
mass: 28.085500
reduced_to: 9
- symbol: Si # 15
coordinates: [ 0.666666626999998, 0.333333312999997, 0.843737743480624 ]
mass: 28.085500
reduced_to: 9
- symbol: Si # 16
coordinates: [ 0.666666626999998, 0.333333312999997, 0.968737743480624 ]
mass: 28.085500
reduced_to: 9
- symbol: Si # 17
coordinates: [ 0.000000000000000, 0.000000000000000, 0.999980593550035 ]
mass: 28.085500
reduced_to: 17
- symbol: Si # 18
coordinates: [ 0.000000000000000, 0.000000000000000, 0.124980593550035 ]
mass: 28.085500
reduced_to: 17
- symbol: Si # 19
coordinates: [ 0.000000000000000, 0.000000000000000, 0.249980593550035 ]
mass: 28.085500
reduced_to: 17
- symbol: Si # 20
coordinates: [ 0.000000000000000, 0.000000000000000, 0.374980593550035 ]
mass: 28.085500
reduced_to: 17
- symbol: Si # 21
coordinates: [ 0.000000000000000, 0.000000000000000, 0.499980593550035 ]
mass: 28.085500
reduced_to: 17
- symbol: Si # 22
coordinates: [ 0.000000000000000, 0.000000000000000, 0.624980593550035 ]
mass: 28.085500
reduced_to: 17
- symbol: Si # 23
coordinates: [ 0.000000000000000, 0.000000000000000, 0.749980593550035 ]
mass: 28.085500
reduced_to: 17
- symbol: Si # 24
coordinates: [ 0.000000000000000, 0.000000000000000, 0.874980593550035 ]
mass: 28.085500
reduced_to: 17
- symbol: Si # 25
coordinates: [ 0.000000000000000, 0.000000000000000, 0.062480593550035 ]
mass: 28.085500
reduced_to: 25
- symbol: Si # 26
coordinates: [ 0.000000000000000, 0.000000000000000, 0.187480593550035 ]
mass: 28.085500
reduced_to: 25
- symbol: Si # 27
coordinates: [ 0.000000000000000, 0.000000000000000, 0.312480593550035 ]
mass: 28.085500
reduced_to: 25
- symbol: Si # 28
coordinates: [ 0.000000000000000, 0.000000000000000, 0.437480593550035 ]
mass: 28.085500
reduced_to: 25
- symbol: Si # 29
coordinates: [ 0.000000000000000, 0.000000000000000, 0.562480593550035 ]
mass: 28.085500
reduced_to: 25
- symbol: Si # 30
coordinates: [ 0.000000000000000, 0.000000000000000, 0.687480593550035 ]
mass: 28.085500
reduced_to: 25
- symbol: Si # 31
coordinates: [ 0.000000000000000, 0.000000000000000, 0.812480593550035 ]
mass: 28.085500
reduced_to: 25
- symbol: Si # 32
coordinates: [ 0.000000000000000, 0.000000000000000, 0.937480593550035 ]
mass: 28.085500
reduced_to: 25
- symbol: C # 33
coordinates: [ 0.333333343000000, 0.666666687000003, 0.054742750037203 ]
mass: 12.010700
reduced_to: 33
- symbol: C # 34
coordinates: [ 0.333333343000000, 0.666666687000003, 0.179742750037203 ]
mass: 12.010700
reduced_to: 33
- symbol: C # 35
coordinates: [ 0.333333343000000, 0.666666687000003, 0.304742750037203 ]
mass: 12.010700
reduced_to: 33
- symbol: C # 36
coordinates: [ 0.333333343000000, 0.666666687000003, 0.429742750037203 ]
mass: 12.010700
reduced_to: 33
- symbol: C # 37
coordinates: [ 0.333333343000000, 0.666666687000003, 0.554742750037203 ]
mass: 12.010700
reduced_to: 33
- symbol: C # 38
coordinates: [ 0.333333343000000, 0.666666687000003, 0.679742750037203 ]
mass: 12.010700
reduced_to: 33
- symbol: C # 39
coordinates: [ 0.333333343000000, 0.666666687000003, 0.804742750037203 ]
mass: 12.010700
reduced_to: 33
- symbol: C # 40
coordinates: [ 0.333333343000000, 0.666666687000003, 0.929742750037203 ]
mass: 12.010700
reduced_to: 33
- symbol: C # 41
coordinates: [ 0.666666626999998, 0.333333312999997, 0.117242746287202 ]
mass: 12.010700
reduced_to: 41
- symbol: C # 42
coordinates: [ 0.666666626999998, 0.333333312999997, 0.242242746287202 ]
mass: 12.010700
reduced_to: 41
- symbol: C # 43
coordinates: [ 0.666666626999998, 0.333333312999997, 0.367242746287202 ]
mass: 12.010700
reduced_to: 41
- symbol: C # 44
coordinates: [ 0.666666626999998, 0.333333312999997, 0.492242746287202 ]
mass: 12.010700
reduced_to: 41
- symbol: C # 45
coordinates: [ 0.666666626999998, 0.333333312999997, 0.617242746287202 ]
mass: 12.010700
reduced_to: 41
- symbol: C # 46
coordinates: [ 0.666666626999998, 0.333333312999997, 0.742242746287202 ]
mass: 12.010700
reduced_to: 41
- symbol: C # 47
coordinates: [ 0.666666626999998, 0.333333312999997, 0.867242746287202 ]
mass: 12.010700
reduced_to: 41
- symbol: C # 48
coordinates: [ 0.666666626999998, 0.333333312999997, 0.992242746287202 ]
mass: 12.010700
reduced_to: 41
- symbol: C # 49
coordinates: [ 0.000000000000000, 0.000000000000000, 0.023412664932140 ]
mass: 12.010700
reduced_to: 49
- symbol: C # 50
coordinates: [ 0.000000000000000, 0.000000000000000, 0.148412664932140 ]
mass: 12.010700
reduced_to: 49
- symbol: C # 51
coordinates: [ 0.000000000000000, 0.000000000000000, 0.273412664932140 ]
mass: 12.010700
reduced_to: 49
- symbol: C # 52
coordinates: [ 0.000000000000000, 0.000000000000000, 0.398412664932140 ]
mass: 12.010700
reduced_to: 49
- symbol: C # 53
coordinates: [ 0.000000000000000, 0.000000000000000, 0.523412664932140 ]
mass: 12.010700
reduced_to: 49
- symbol: C # 54
coordinates: [ 0.000000000000000, 0.000000000000000, 0.648412664932140 ]
mass: 12.010700
reduced_to: 49
- symbol: C # 55
coordinates: [ 0.000000000000000, 0.000000000000000, 0.773412664932140 ]
mass: 12.010700
reduced_to: 49
- symbol: C # 56
coordinates: [ 0.000000000000000, 0.000000000000000, 0.898412664932140 ]
mass: 12.010700
reduced_to: 49
- symbol: C # 57
coordinates: [ 0.000000000000000, 0.000000000000000, 0.085912664932140 ]
mass: 12.010700
reduced_to: 57
- symbol: C # 58
coordinates: [ 0.000000000000000, 0.000000000000000, 0.210912664932140 ]
mass: 12.010700
reduced_to: 57
- symbol: C # 59
coordinates: [ 0.000000000000000, 0.000000000000000, 0.335912664932140 ]
mass: 12.010700
reduced_to: 57
- symbol: C # 60
coordinates: [ 0.000000000000000, 0.000000000000000, 0.460912664932140 ]
mass: 12.010700
reduced_to: 57
- symbol: C # 61
coordinates: [ 0.000000000000000, 0.000000000000000, 0.585912664932140 ]
mass: 12.010700
reduced_to: 57
- symbol: C # 62
coordinates: [ 0.000000000000000, 0.000000000000000, 0.710912664932140 ]
mass: 12.010700
reduced_to: 57
- symbol: C # 63
coordinates: [ 0.000000000000000, 0.000000000000000, 0.835912664932140 ]
mass: 12.010700
reduced_to: 57
- symbol: C # 64
coordinates: [ 0.000000000000000, 0.000000000000000, 0.960912664932140 ]
mass: 12.010700
reduced_to: 57
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