# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e8b19ec5-491d-43be-89a4-fcd771186dd5/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 K2TeBr6 / Fm-3m (225) / materials id 23505](https://mdr.nims.go.jp/datasets/559a602c-8b54-4f1d-9a9f-41974f1852ca) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "Fm-3m" number: 225 Hall_symbol: "-F 4 2 3"primitive_matrix:- [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 0.000000000000000, 5.318738530000000, 5.318738530000000 ] # a - [ 5.318738530000000, 0.000000000000000, 5.318738530000000 ] # b - [ 5.318738530000000, 5.318738530000000, 0.000000000000000 ] # c points: - symbol: K # 1 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 39.098300 - symbol: K # 2 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 39.098300 - symbol: Br # 3 coordinates: [ 0.746448220000000, 0.746448220000000, 0.253551780000000 ] mass: 79.904000 - symbol: Br # 4 coordinates: [ 0.253551780000000, 0.253551780000000, 0.746448220000000 ] mass: 79.904000 - symbol: Br # 5 coordinates: [ 0.253551780000000, 0.746448220000000, 0.253551780000000 ] mass: 79.904000 - symbol: Br # 6 coordinates: [ 0.746448220000000, 0.253551780000000, 0.746448220000000 ] mass: 79.904000 - symbol: Br # 7 coordinates: [ 0.746448220000000, 0.253551780000000, 0.253551780000000 ] mass: 79.904000 - symbol: Br # 8 coordinates: [ 0.253551780000000, 0.746448220000000, 0.746448220000000 ] mass: 79.904000 - symbol: Te # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 127.600000 reciprocal_lattice: # without 2pi - [ -0.094007253257475, 0.094007253257475, 0.094007253257475 ] # a* - [ 0.094007253257475, -0.094007253257475, 0.094007253257475 ] # b* - [ 0.094007253257475, 0.094007253257475, -0.094007253257475 ] # c*unit_cell: lattice: - [ 10.637477060000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.637477060000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.637477060000000 ] # c points: - symbol: K # 1 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 2 - symbol: K # 3 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 4 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 2 - symbol: K # 5 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 6 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 2 - symbol: K # 7 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 8 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 2 - symbol: Br # 9 coordinates: [ 0.500000000000000, 0.000000000000000, 0.246448220000000 ] mass: 79.904000 reduced_to: 9 - symbol: Br # 10 coordinates: [ 0.500000000000000, 0.000000000000000, 0.753551780000000 ] mass: 79.904000 reduced_to: 10 - symbol: Br # 11 coordinates: [ 0.500000000000000, 0.753551780000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 11 - symbol: Br # 12 coordinates: [ 0.500000000000000, 0.246448220000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 12 - symbol: Br # 13 coordinates: [ 0.253551780000000, 0.000000000000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 13 - symbol: Br # 14 coordinates: [ 0.746448220000000, 0.000000000000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 14 - symbol: Br # 15 coordinates: [ 0.500000000000000, 0.500000000000000, 0.746448220000000 ] mass: 79.904000 reduced_to: 9 - symbol: Br # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.253551780000000 ] mass: 79.904000 reduced_to: 10 - symbol: Br # 17 coordinates: [ 0.500000000000000, 0.253551780000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 11 - symbol: Br # 18 coordinates: [ 0.500000000000000, 0.746448220000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 12 - symbol: Br # 19 coordinates: [ 0.253551780000000, 0.500000000000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 13 - symbol: Br # 20 coordinates: [ 0.746448220000000, 0.500000000000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 14 - symbol: Br # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.746448220000000 ] mass: 79.904000 reduced_to: 9 - symbol: Br # 22 coordinates: [ 0.000000000000000, 0.000000000000000, 0.253551780000000 ] mass: 79.904000 reduced_to: 10 - symbol: Br # 23 coordinates: [ 0.000000000000000, 0.753551780000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 11 - symbol: Br # 24 coordinates: [ 0.000000000000000, 0.246448220000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 12 - symbol: Br # 25 coordinates: [ 0.753551780000000, 0.000000000000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 13 - symbol: Br # 26 coordinates: [ 0.246448220000000, 0.000000000000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 14 - symbol: Br # 27 coordinates: [ 0.000000000000000, 0.500000000000000, 0.246448220000000 ] mass: 79.904000 reduced_to: 9 - symbol: Br # 28 coordinates: [ 0.000000000000000, 0.500000000000000, 0.753551780000000 ] mass: 79.904000 reduced_to: 10 - symbol: Br # 29 coordinates: [ 0.000000000000000, 0.253551780000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 11 - symbol: Br # 30 coordinates: [ 0.000000000000000, 0.746448220000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 12 - symbol: Br # 31 coordinates: [ 0.753551780000000, 0.500000000000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 13 - symbol: Br # 32 coordinates: [ 0.246448220000000, 0.500000000000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 14 - symbol: Te # 33 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 34 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 35 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 36 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 33supercell: lattice: - [ 10.637477060000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.637477060000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.637477060000000 ] # c points: - symbol: K # 1 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 2 - symbol: K # 3 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 4 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 2 - symbol: K # 5 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 6 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 2 - symbol: K # 7 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 8 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 2 - symbol: Br # 9 coordinates: [ 0.500000000000000, 0.000000000000000, 0.246448220000000 ] mass: 79.904000 reduced_to: 9 - symbol: Br # 10 coordinates: [ 0.500000000000000, 0.000000000000000, 0.753551780000000 ] mass: 79.904000 reduced_to: 10 - symbol: Br # 11 coordinates: [ 0.500000000000000, 0.753551780000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 11 - symbol: Br # 12 coordinates: [ 0.500000000000000, 0.246448220000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 12 - symbol: Br # 13 coordinates: [ 0.253551780000000, 0.000000000000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 13 - symbol: Br # 14 coordinates: [ 0.746448220000000, 0.000000000000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 14 - symbol: Br # 15 coordinates: [ 0.500000000000000, 0.500000000000000, 0.746448220000000 ] mass: 79.904000 reduced_to: 9 - symbol: Br # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.253551780000000 ] mass: 79.904000 reduced_to: 10 - symbol: Br # 17 coordinates: [ 0.500000000000000, 0.253551780000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 11 - symbol: Br # 18 coordinates: [ 0.500000000000000, 0.746448220000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 12 - symbol: Br # 19 coordinates: [ 0.253551780000000, 0.500000000000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 13 - symbol: Br # 20 coordinates: [ 0.746448220000000, 0.500000000000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 14 - symbol: Br # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.746448220000000 ] mass: 79.904000 reduced_to: 9 - symbol: Br # 22 coordinates: [ 0.000000000000000, 0.000000000000000, 0.253551780000000 ] mass: 79.904000 reduced_to: 10 - symbol: Br # 23 coordinates: [ 0.000000000000000, 0.753551780000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 11 - symbol: Br # 24 coordinates: [ 0.000000000000000, 0.246448220000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 12 - symbol: Br # 25 coordinates: [ 0.753551780000000, 0.000000000000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 13 - symbol: Br # 26 coordinates: [ 0.246448220000000, 0.000000000000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 14 - symbol: Br # 27 coordinates: [ 0.000000000000000, 0.500000000000000, 0.246448220000000 ] mass: 79.904000 reduced_to: 9 - symbol: Br # 28 coordinates: [ 0.000000000000000, 0.500000000000000, 0.753551780000000 ] mass: 79.904000 reduced_to: 10 - symbol: Br # 29 coordinates: [ 0.000000000000000, 0.253551780000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 11 - symbol: Br # 30 coordinates: [ 0.000000000000000, 0.746448220000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 12 - symbol: Br # 31 coordinates: [ 0.753551780000000, 0.500000000000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 13 - symbol: Br # 32 coordinates: [ 0.246448220000000, 0.500000000000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 14 - symbol: Te # 33 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 34 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 35 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 36 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 33displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0028261600000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0004729400000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0004654400000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0016047900000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0009395300000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0008205900000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0009395300000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0008205900000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000573200000000, 0.0003541100000000, -0.0010068500000000 ] - [ 0.0000282800000000, 0.0001456000000000, -0.0006061500000000 ] - [ 0.0000282800000000, -0.0006061500000000, 0.0001456000000000 ] - [ -0.0000573200000000, -0.0010068500000000, 0.0003541100000000 ] - [ 0.0005915900000000, -0.0001793400000000, -0.0001793400000000 ] - [ -0.0004554700000000, -0.0000715200000000, -0.0000715200000000 ] - [ 0.0000282800000000, -0.0001456000000000, 0.0006061500000000 ] - [ -0.0000573200000000, -0.0003541100000000, 0.0010068500000000 ] - [ -0.0000573200000000, 0.0010068500000000, -0.0003541100000000 ] - [ 0.0000282800000000, 0.0006061500000000, -0.0001456000000000 ] - [ 0.0005915900000000, 0.0001793400000000, 0.0001793400000000 ] - [ -0.0004554700000000, 0.0000715200000000, 0.0000715200000000 ] - [ 0.0000274700000000, -0.0001449100000000, -0.0005903600000000 ] - [ -0.0000756300000000, -0.0003683300000000, -0.0010173900000000 ] - [ 0.0000274700000000, 0.0005903600000000, 0.0001449100000000 ] - [ -0.0000756300000000, 0.0010173900000000, 0.0003683300000000 ] - [ -0.0004667000000000, 0.0000719200000000, -0.0000719200000000 ] - [ 0.0006134600000000, 0.0001771100000000, -0.0001771100000000 ] - [ -0.0000756300000000, 0.0003683300000000, 0.0010173900000000 ] - [ 0.0000274700000000, 0.0001449100000000, 0.0005903600000000 ] - [ -0.0000756300000000, -0.0010173900000000, -0.0003683300000000 ] - [ 0.0000274700000000, -0.0005903600000000, -0.0001449100000000 ] - [ -0.0004667000000000, -0.0000719200000000, 0.0000719200000000 ] - [ 0.0006134600000000, -0.0001771100000000, 0.0001771100000000 ] - [ 0.0001856900000000, 0.0022680400000000, 0.0022680400000000 ] - [ 0.0001856900000000, -0.0022680400000000, -0.0022680400000000 ] - [ 0.0001738400000000, -0.0022761200000000, 0.0022761200000000 ] - [ 0.0001738400000000, 0.0022761200000000, -0.0022761200000000 ]- atom: 9 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0000731500000000, 0.0003683900000000, -0.0001775300000000 ] - [ 0.0000305800000000, 0.0001452900000000, -0.0000717700000000 ] - [ 0.0000269600000000, -0.0001470700000000, 0.0000715700000000 ] - [ -0.0000577700000000, -0.0003534200000000, 0.0001787400000000 ] - [ 0.0000305800000000, -0.0001452900000000, -0.0000717700000000 ] - [ -0.0000731500000000, -0.0003683900000000, -0.0001775300000000 ] - [ -0.0000577700000000, 0.0003534200000000, 0.0001787400000000 ] - [ 0.0000269600000000, 0.0001470700000000, 0.0000715700000000 ] - [ -0.0082919500000000, 0.0000000000000000, 0.0000484200000000 ] - [ -0.0001922900000000, 0.0000000000000000, -0.0000309300000000 ] - [ -0.0002945000000000, -0.0000061900000000, 0.0000016000000000 ] - [ -0.0002945000000000, 0.0000061900000000, 0.0000016000000000 ] - [ 0.0013832200000000, 0.0000000000000000, 0.0015632800000000 ] - [ 0.0014065800000000, 0.0000000000000000, -0.0015901700000000 ] - [ -0.0000134900000000, 0.0000000000000000, 0.0000054000000000 ] - [ -0.0001530000000000, 0.0000000000000000, -0.0000061600000000 ] - [ -0.0005998400000000, -0.0000143000000000, -0.0000026600000000 ] - [ -0.0005998400000000, 0.0000143000000000, -0.0000026600000000 ] - [ 0.0000761700000000, 0.0000000000000000, -0.0000534400000000 ] - [ 0.0000898800000000, 0.0000000000000000, 0.0000543300000000 ] - [ 0.0003485100000000, 0.0000000000000000, 0.0000078800000000 ] - [ 0.0003182500000000, 0.0000000000000000, -0.0000064500000000 ] - [ 0.0001095000000000, -0.0000074000000000, 0.0000003800000000 ] - [ 0.0001095000000000, 0.0000074000000000, 0.0000003800000000 ] - [ -0.0003674200000000, 0.0000000000000000, 0.0039100100000000 ] - [ -0.0003810800000000, 0.0000000000000000, -0.0038427200000000 ] - [ 0.0001527000000000, 0.0000000000000000, 0.0000074500000000 ] - [ 0.0000318500000000, 0.0000000000000000, -0.0000058800000000 ] - [ 0.0001096800000000, -0.0000080500000000, -0.0000002300000000 ] - [ 0.0001096800000000, 0.0000080500000000, -0.0000002300000000 ] - [ -0.0000953000000000, 0.0000000000000000, -0.0000541500000000 ] - [ -0.0000803600000000, 0.0000000000000000, 0.0000536200000000 ] - [ -0.0008439800000000, 0.0000000000000000, -0.0000014700000000 ] - [ -0.0002162100000000, 0.0000000000000000, -0.0000016800000000 ] - [ 0.0081269000000000, 0.0000000000000000, -0.0000581400000000 ] - [ 0.0001980800000000, 0.0000000000000000, 0.0000006300000000 ]- atom: 9 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0010206600000000, 0.0010206600000000, 0.0005991900000000 ] - [ -0.0006011400000000, 0.0006011400000000, -0.0004600700000000 ] - [ 0.0006011400000000, 0.0006011400000000, -0.0004600700000000 ] - [ 0.0010206600000000, 0.0010206600000000, 0.0005991900000000 ] - [ -0.0006011400000000, -0.0006011400000000, -0.0004600700000000 ] - [ -0.0010206600000000, -0.0010206600000000, 0.0005991900000000 ] - [ 0.0010206600000000, -0.0010206600000000, 0.0005991900000000 ] - [ 0.0006011400000000, -0.0006011400000000, -0.0004600700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0659610000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0139385600000000 ] - [ 0.0000000000000000, 0.0018255500000000, 0.0013913000000000 ] - [ 0.0000000000000000, -0.0018255500000000, 0.0013913000000000 ] - [ 0.0018255500000000, 0.0000000000000000, 0.0013913000000000 ] - [ -0.0018255500000000, 0.0000000000000000, 0.0013913000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006808300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003464500000000 ] - [ 0.0000000000000000, 0.0026123900000000, -0.0003767400000000 ] - [ 0.0000000000000000, -0.0026123900000000, -0.0003767400000000 ] - [ -0.0000642100000000, 0.0000000000000000, -0.0000892400000000 ] - [ 0.0000642100000000, 0.0000000000000000, -0.0000892400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006808300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003464500000000 ] - [ 0.0000000000000000, -0.0000642100000000, -0.0000892400000000 ] - [ 0.0000000000000000, 0.0000642100000000, -0.0000892400000000 ] - [ 0.0026123900000000, 0.0000000000000000, -0.0003767400000000 ] - [ -0.0026123900000000, 0.0000000000000000, -0.0003767400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002602900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000056100000000 ] - [ 0.0000000000000000, -0.0000627000000000, 0.0000822600000000 ] - [ 0.0000000000000000, 0.0000627000000000, 0.0000822600000000 ] - [ -0.0000627000000000, 0.0000000000000000, 0.0000822600000000 ] - [ 0.0000627000000000, 0.0000000000000000, 0.0000822600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011384100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003317600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0444241700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011384100000000 ]- atom: 9 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0010042000000000, -0.0010042000000000, -0.0006081400000000 ] - [ 0.0005965300000000, -0.0005965300000000, 0.0004662700000000 ] - [ -0.0005965300000000, -0.0005965300000000, 0.0004662700000000 ] - [ -0.0010042000000000, -0.0010042000000000, -0.0006081400000000 ] - [ 0.0005965300000000, 0.0005965300000000, 0.0004662700000000 ] - [ 0.0010042000000000, 0.0010042000000000, -0.0006081400000000 ] - [ -0.0010042000000000, 0.0010042000000000, -0.0006081400000000 ] - [ -0.0005965300000000, 0.0005965300000000, 0.0004662700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0637695800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0137152500000000 ] - [ 0.0000000000000000, -0.0018638800000000, -0.0013975700000000 ] - [ 0.0000000000000000, 0.0018638800000000, -0.0013975700000000 ] - [ -0.0018638800000000, 0.0000000000000000, -0.0013975700000000 ] - [ 0.0018638800000000, 0.0000000000000000, -0.0013975700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006706700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003488200000000 ] - [ 0.0000000000000000, -0.0026004400000000, 0.0003772200000000 ] - [ 0.0000000000000000, 0.0026004400000000, 0.0003772200000000 ] - [ 0.0000506200000000, 0.0000000000000000, 0.0000874500000000 ] - [ -0.0000506200000000, 0.0000000000000000, 0.0000874500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006706700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003488200000000 ] - [ 0.0000000000000000, 0.0000506200000000, 0.0000874500000000 ] - [ 0.0000000000000000, -0.0000506200000000, 0.0000874500000000 ] - [ -0.0026004400000000, 0.0000000000000000, 0.0003772200000000 ] - [ 0.0026004400000000, 0.0000000000000000, 0.0003772200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002736900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000103300000000 ] - [ 0.0000000000000000, 0.0000506200000000, -0.0000800500000000 ] - [ 0.0000000000000000, -0.0000506200000000, -0.0000800500000000 ] - [ 0.0000506200000000, 0.0000000000000000, -0.0000800500000000 ] - [ -0.0000506200000000, 0.0000000000000000, -0.0000800500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011646400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003274700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0423979600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011646400000000 ]- atom: 33 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0001757900000000, 0.0022792300000000, 0.0022792300000000 ] - [ 0.0001847300000000, 0.0022635100000000, 0.0022635100000000 ] - [ 0.0001757900000000, -0.0022792300000000, -0.0022792300000000 ] - [ 0.0001847300000000, -0.0022635100000000, -0.0022635100000000 ] - [ 0.0001847300000000, -0.0022635100000000, 0.0022635100000000 ] - [ 0.0001757900000000, -0.0022792300000000, 0.0022792300000000 ] - [ 0.0001847300000000, 0.0022635100000000, -0.0022635100000000 ] - [ 0.0001757900000000, 0.0022792300000000, -0.0022792300000000 ] - [ -0.0008416800000000, 0.0000000000000000, -0.0000141100000000 ] - [ -0.0008416800000000, 0.0000000000000000, 0.0000141100000000 ] - [ -0.0008416800000000, 0.0000141100000000, 0.0000000000000000 ] - [ -0.0008416800000000, -0.0000141100000000, 0.0000000000000000 ] - [ 0.0444779300000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0423739200000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0002193900000000, 0.0000000000000000, 0.0000034400000000 ] - [ -0.0002193900000000, 0.0000000000000000, -0.0000034400000000 ] - [ -0.0002193900000000, -0.0000034400000000, 0.0000000000000000 ] - [ -0.0002193900000000, 0.0000034400000000, 0.0000000000000000 ] - [ 0.0003287900000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0003325600000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0081280900000000, 0.0000000000000000, 0.0000398900000000 ] - [ 0.0081280900000000, 0.0000000000000000, -0.0000398900000000 ] - [ 0.0001991700000000, -0.0000037400000000, 0.0000000000000000 ] - [ 0.0001991700000000, 0.0000037400000000, 0.0000000000000000 ] - [ 0.0011516900000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0011563300000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0001991700000000, 0.0000000000000000, 0.0000037400000000 ] - [ 0.0001991700000000, 0.0000000000000000, -0.0000037400000000 ] - [ 0.0081280900000000, -0.0000398900000000, 0.0000000000000000 ] - [ 0.0081280900000000, 0.0000398900000000, 0.0000000000000000 ] - [ 0.0011516900000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0011563300000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.1166424700000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0009478500000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0025229000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0025229000000000, 0.0000000000000000, 0.0000000000000000 ]