# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/07203f5f-d76d-45f8-b4f5-dc35940ae4c1/download)

## Creator

[Atsushi Togo](https://orcid.org/0000-0001-8393-9766)

## Rights

Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/)

## Other metadata

[Ab-initio phonon calculation for SrH12(ClO3)2 / P321 (150) / materials id 23885](https://mdr.nims.go.jp/datasets/d175c8de-8f67-40a9-a30c-3af39ffface1)

## Fulltext

phonopy:  version: 2.17.1  frequency_unit_conversion_factor: 15.633302  symmetry_tolerance: 1.00000e-05  nac_unit_conversion_factor: 14.399652  configuration:    save_params: ".true."physical_unit:  atomic_mass: "AMU"  length: "angstrom"  force_constants: "eV/angstrom^2"space_group:  type: "P321"  number: 150  Hall_symbol: "P 3 2\""supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     7.827490580000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -3.913745290000000,     6.778805690000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     4.060440020000000 ] # c  points:  - symbol: H  # 1    coordinates: [  0.884135170000000,  0.243166320000000,  0.514059730000000 ]    mass: 1.007940  - symbol: H  # 2    coordinates: [  0.359031150000000,  0.115864830000000,  0.514059730000000 ]    mass: 1.007940  - symbol: H  # 3    coordinates: [  0.756833680000000,  0.640968850000000,  0.514059730000000 ]    mass: 1.007940  - symbol: H  # 4    coordinates: [  0.243166320000000,  0.884135170000000,  0.485940270000000 ]    mass: 1.007940  - symbol: H  # 5    coordinates: [  0.115864830000000,  0.359031150000000,  0.485940270000000 ]    mass: 1.007940  - symbol: H  # 6    coordinates: [  0.640968850000000,  0.756833680000000,  0.485940270000000 ]    mass: 1.007940  - symbol: H  # 7    coordinates: [  0.899401150000000,  0.549643300000000,  0.102517150000000 ]    mass: 1.007940  - symbol: H  # 8    coordinates: [  0.650242150000000,  0.100598850000000,  0.102517150000000 ]    mass: 1.007940  - symbol: H  # 9    coordinates: [  0.450356700000000,  0.349757850000000,  0.102517150000000 ]    mass: 1.007940  - symbol: H  # 10    coordinates: [  0.349757850000000,  0.450356700000000,  0.897482850000000 ]    mass: 1.007940  - symbol: H  # 11    coordinates: [  0.100598850000000,  0.650242150000000,  0.897482850000000 ]    mass: 1.007940  - symbol: H  # 12    coordinates: [  0.549643300000000,  0.899401150000000,  0.897482850000000 ]    mass: 1.007940  - symbol: O  # 13    coordinates: [  0.223896110000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.000000000000000,  0.223896110000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.776103890000000,  0.776103890000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.674531530000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.000000000000000,  0.674531530000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.325468470000000,  0.325468470000000,  0.000000000000000 ]    mass: 15.999400  - symbol: Cl # 19    coordinates: [  0.666666670000000,  0.333333330000000,  0.406350700000000 ]    mass: 35.453000  - symbol: Cl # 20    coordinates: [  0.333333330000000,  0.666666670000000,  0.593649300000000 ]    mass: 35.453000  - symbol: Sr # 21    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 87.620000  reciprocal_lattice: # without 2pi  - [     0.127754864701479,     0.073759305527461,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.147518611054922,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.246278727200605 ] # c*unit_cell:  lattice:  - [     7.827490580000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -3.913745290000000,     6.778805690000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     4.060440020000000 ] # c  points:  - symbol: H  # 1    coordinates: [  0.884135170000000,  0.243166320000000,  0.514059730000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 2    coordinates: [  0.359031150000000,  0.115864830000000,  0.514059730000000 ]    mass: 1.007940    reduced_to: 2  - symbol: H  # 3    coordinates: [  0.756833680000000,  0.640968850000000,  0.514059730000000 ]    mass: 1.007940    reduced_to: 3  - symbol: H  # 4    coordinates: [  0.243166320000000,  0.884135170000000,  0.485940270000000 ]    mass: 1.007940    reduced_to: 4  - symbol: H  # 5    coordinates: [  0.115864830000000,  0.359031150000000,  0.485940270000000 ]    mass: 1.007940    reduced_to: 5  - symbol: H  # 6    coordinates: [  0.640968850000000,  0.756833680000000,  0.485940270000000 ]    mass: 1.007940    reduced_to: 6  - symbol: H  # 7    coordinates: [  0.899401150000000,  0.549643300000000,  0.102517150000000 ]    mass: 1.007940    reduced_to: 7  - symbol: H  # 8    coordinates: [  0.650242150000000,  0.100598850000000,  0.102517150000000 ]    mass: 1.007940    reduced_to: 8  - symbol: H  # 9    coordinates: [  0.450356700000000,  0.349757850000000,  0.102517150000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 10    coordinates: [  0.349757850000000,  0.450356700000000,  0.897482850000000 ]    mass: 1.007940    reduced_to: 10  - symbol: H  # 11    coordinates: [  0.100598850000000,  0.650242150000000,  0.897482850000000 ]    mass: 1.007940    reduced_to: 11  - symbol: H  # 12    coordinates: [  0.549643300000000,  0.899401150000000,  0.897482850000000 ]    mass: 1.007940    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.223896110000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.000000000000000,  0.223896110000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.776103890000000,  0.776103890000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.674531530000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.000000000000000,  0.674531530000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.325468470000000,  0.325468470000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 18  - symbol: Cl # 19    coordinates: [  0.666666670000000,  0.333333330000000,  0.406350700000000 ]    mass: 35.453000    reduced_to: 19  - symbol: Cl # 20    coordinates: [  0.333333330000000,  0.666666670000000,  0.593649300000000 ]    mass: 35.453000    reduced_to: 20  - symbol: Sr # 21    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 87.620000    reduced_to: 21supercell:  lattice:  - [     7.827490580000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -3.913745290000000,     6.778805690000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.120880039999999 ] # c  points:  - symbol: H  # 1    coordinates: [  0.884135170000000,  0.243166320000000,  0.257029865000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 2    coordinates: [  0.884135170000000,  0.243166320000000,  0.757029865000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 3    coordinates: [  0.359031150000000,  0.115864830000000,  0.257029865000000 ]    mass: 1.007940    reduced_to: 3  - symbol: H  # 4    coordinates: [  0.359031150000000,  0.115864830000000,  0.757029865000000 ]    mass: 1.007940    reduced_to: 3  - symbol: H  # 5    coordinates: [  0.756833680000000,  0.640968850000000,  0.257029865000000 ]    mass: 1.007940    reduced_to: 5  - symbol: H  # 6    coordinates: [  0.756833680000000,  0.640968850000000,  0.757029865000000 ]    mass: 1.007940    reduced_to: 5  - symbol: H  # 7    coordinates: [  0.243166320000000,  0.884135170000000,  0.242970135000000 ]    mass: 1.007940    reduced_to: 7  - symbol: H  # 8    coordinates: [  0.243166320000000,  0.884135170000000,  0.742970135000000 ]    mass: 1.007940    reduced_to: 7  - symbol: H  # 9    coordinates: [  0.115864830000000,  0.359031150000000,  0.242970135000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 10    coordinates: [  0.115864830000000,  0.359031150000000,  0.742970135000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 11    coordinates: [  0.640968850000000,  0.756833680000000,  0.242970135000000 ]    mass: 1.007940    reduced_to: 11  - symbol: H  # 12    coordinates: [  0.640968850000000,  0.756833680000000,  0.742970135000000 ]    mass: 1.007940    reduced_to: 11  - symbol: H  # 13    coordinates: [  0.899401150000000,  0.549643300000000,  0.051258575000000 ]    mass: 1.007940    reduced_to: 13  - symbol: H  # 14    coordinates: [  0.899401150000000,  0.549643300000000,  0.551258575000000 ]    mass: 1.007940    reduced_to: 13  - symbol: H  # 15    coordinates: [  0.650242150000000,  0.100598850000000,  0.051258575000000 ]    mass: 1.007940    reduced_to: 15  - symbol: H  # 16    coordinates: [  0.650242150000000,  0.100598850000000,  0.551258575000000 ]    mass: 1.007940    reduced_to: 15  - symbol: H  # 17    coordinates: [  0.450356700000000,  0.349757850000000,  0.051258575000000 ]    mass: 1.007940    reduced_to: 17  - symbol: H  # 18    coordinates: [  0.450356700000000,  0.349757850000000,  0.551258575000000 ]    mass: 1.007940    reduced_to: 17  - symbol: H  # 19    coordinates: [  0.349757850000000,  0.450356700000000,  0.448741425000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 20    coordinates: [  0.349757850000000,  0.450356700000000,  0.948741425000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 21    coordinates: [  0.100598850000000,  0.650242150000000,  0.448741425000000 ]    mass: 1.007940    reduced_to: 21  - symbol: H  # 22    coordinates: [  0.100598850000000,  0.650242150000000,  0.948741425000000 ]    mass: 1.007940    reduced_to: 21  - symbol: H  # 23    coordinates: [  0.549643300000000,  0.899401150000000,  0.448741425000000 ]    mass: 1.007940    reduced_to: 23  - symbol: H  # 24    coordinates: [  0.549643300000000,  0.899401150000000,  0.948741425000000 ]    mass: 1.007940    reduced_to: 23  - symbol: O  # 25    coordinates: [  0.223896110000000,  0.000000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.223896110000000,  0.000000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 27    coordinates: [  0.000000000000000,  0.223896110000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.000000000000000,  0.223896110000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 29    coordinates: [  0.776103890000000,  0.776103890000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.776103890000000,  0.776103890000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 31    coordinates: [  0.674531530000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.674531530000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 33    coordinates: [  0.000000000000000,  0.674531530000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.000000000000000,  0.674531530000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 35    coordinates: [  0.325468470000000,  0.325468470000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.325468470000000,  0.325468470000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 35  - symbol: Cl # 37    coordinates: [  0.666666670000000,  0.333333330000000,  0.203175350000000 ]    mass: 35.453000    reduced_to: 37  - symbol: Cl # 38    coordinates: [  0.666666670000000,  0.333333330000000,  0.703175350000000 ]    mass: 35.453000    reduced_to: 37  - symbol: Cl # 39    coordinates: [  0.333333330000000,  0.666666670000000,  0.296824650000000 ]    mass: 35.453000    reduced_to: 39  - symbol: Cl # 40    coordinates: [  0.333333330000000,  0.666666670000000,  0.796824650000000 ]    mass: 35.453000    reduced_to: 39  - symbol: Sr # 41    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 87.620000    reduced_to: 41  - symbol: Sr # 42    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 87.620000    reduced_to: 41born_effective_charge:- # 1 (H)  - [  1.040344170000000, -0.089250350000000,  0.090337320000000 ]  - [ -0.108332450000000,  0.302914060000000, -0.044338880000000 ]  - [  0.168020290000000, -0.065004130000000,  0.354042120000000 ]- # 2 (H)  - [  0.572827449575231,  0.378253354376163, -0.083567256454424 ]  - [  0.359171254398700,  0.770430780424769, -0.056064974031690 ]  - [ -0.140305372932263, -0.113007774487721,  0.354042120000000 ]- # 3 (H)  - [  0.401715725424769, -0.260379854383997, -0.006770063545576 ]  - [ -0.279461954392246,  0.941542504575231,  0.100403854031690 ]  - [ -0.027714917067737,  0.178011904487721,  0.354042120000000 ]- # 4 (H)  - [  0.572827449575231, -0.378253354376163,  0.083567256454424 ]  - [ -0.359171254398700,  0.770430780424769, -0.056064974031690 ]  - [  0.140305372932263, -0.113007774487721,  0.354042120000000 ]- # 5 (H)  - [  0.401715725424769,  0.260379854383997,  0.006770063545576 ]  - [  0.279461954392246,  0.941542504575231,  0.100403854031690 ]  - [  0.027714917067737,  0.178011904487721,  0.354042120000000 ]- # 6 (H)  - [  1.040344170000000,  0.089250350000000, -0.090337320000000 ]  - [  0.108332450000000,  0.302914060000000, -0.044338880000000 ]  - [ -0.168020290000000, -0.065004130000000,  0.354042120000000 ]- # 7 (H)  - [  0.427444150000000,  0.362959800000000, -0.180268740000000 ]  - [  0.338359510000000,  0.655761840000000, -0.303034450000000 ]  - [ -0.151623750000000, -0.292499710000000,  0.584279270000000 ]- # 8 (H)  - [  0.295002248187456, -0.261894142322074, -0.172301161915520 ]  - [ -0.286494432352196,  0.788203741812544,  0.307634533351975 ]  - [ -0.177500304465687,  0.277559874313896,  0.584279270000000 ]- # 9 (H)  - [  0.902362586812544, -0.064165222653460,  0.352569901915520 ]  - [ -0.088765512674050,  0.180843403187456, -0.004600083351975 ]  - [  0.329124054465687,  0.014939835686104,  0.584279270000000 ]- # 10 (H)  - [  0.427444150000000, -0.362959800000000,  0.180268740000000 ]  - [ -0.338359510000000,  0.655761840000000, -0.303034450000000 ]  - [  0.151623750000000, -0.292499710000000,  0.584279270000000 ]- # 11 (H)  - [  0.902362586812544,  0.064165222653460, -0.352569901915520 ]  - [  0.088765512674050,  0.180843403187456, -0.004600083351975 ]  - [ -0.329124054465687,  0.014939835686104,  0.584279270000000 ]- # 12 (H)  - [  0.295002248187456,  0.261894142322074,  0.172301161915520 ]  - [  0.286494432352196,  0.788203741812544,  0.307634533351975 ]  - [  0.177500304465687,  0.277559874313896,  0.584279270000000 ]- # 13 (O)  - [ -1.122929170000000,  0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000, -1.304130860000000,  0.024712210000000 ]  - [  0.000000000000000,  0.138490820000000, -0.976021520000000 ]- # 14 (O)  - [ -1.258830437500000, -0.078462633372445, -0.021401401643140 ]  - [ -0.078462633376228, -1.168229592500000, -0.012356105000000 ]  - [ -0.119936568313829, -0.069245410000000, -0.976021520000000 ]- # 15 (O)  - [ -1.258830437500000,  0.078462633372445,  0.021401401643140 ]  - [  0.078462633376227, -1.168229592500000, -0.012356105000000 ]  - [  0.119936568313829, -0.069245410000000, -0.976021520000000 ]- # 16 (O)  - [ -0.977038570000000,  0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000, -1.349455920000000, -0.273805320000000 ]  - [ -0.000000000000000, -0.253982170000000, -1.097196380000000 ]- # 17 (O)  - [ -1.256351582500000, -0.161261442951153,  0.237122362805612 ]  - [ -0.161261442958927, -1.070142907500000,  0.136902660000000 ]  - [  0.219955011333600,  0.126991085000000, -1.097196380000000 ]- # 18 (O)  - [ -1.256351582500000,  0.161261442951153, -0.237122362805612 ]  - [  0.161261442958927, -1.070142907500000,  0.136902660000000 ]  - [ -0.219955011333599,  0.126991085000000, -1.097196380000000 ]- # 19 (Cl)  - [ -1.321434490000000,  0.041429760000000,  0.000000000000000 ]  - [ -0.041429750000000, -1.321434490000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -0.904806990000000 ]- # 20 (Cl)  - [ -1.321434494330991, -0.041429752498502,  0.000000000000000 ]  - [  0.041429757501498, -1.321434485669008,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -0.904806990000000 ]- # 21 (Sr)  - [  2.493808090000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  2.493808090000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  2.399339310000000 ]dielectric_constant:  - [  2.570584160000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  2.570584160000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  2.387899270000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.4134020300000000,  0.0351173100000000,  0.0266002000000000 ]  - [  -0.0005756100000000,  0.0001252600000000,  0.0000774200000000 ]  - [   0.0023742500000000,  0.0022784600000000, -0.0006912400000000 ]  - [   0.0002488700000000,  0.0001640100000000,  0.0001739300000000 ]  - [   0.0006157600000000, -0.0032893300000000, -0.0008053300000000 ]  - [   0.0000291900000000, -0.0002952600000000,  0.0001736200000000 ]  - [  -0.0006218800000000,  0.0005958400000000, -0.0001896400000000 ]  - [   0.0000797800000000, -0.0000168100000000,  0.0000648600000000 ]  - [   0.0173758800000000, -0.0019556800000000, -0.0007661000000000 ]  - [   0.0001097300000000,  0.0003382500000000,  0.0001868000000000 ]  - [   0.0009256000000000, -0.0003077100000000, -0.0002782700000000 ]  - [  -0.0000273100000000, -0.0000691500000000,  0.0000694100000000 ]  - 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