# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/057dc61a-9fac-46db-9266-256034136d37/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 P2Pb3O8 / C2/m (12) / materials id 553956](https://mdr.nims.go.jp/datasets/7b8cc71f-6c39-4f6b-9906-c95036de9a4a) ## 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: "C2/m" number: 12 Hall_symbol: "-C 2y"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 4.659980005000000, -2.781411715000000, -0.000369970000000 ] # a - [ 4.659980005000000, 2.781411715000000, -0.000369970000000 ] # b - [ -3.137112000000000, 0.000000000000000, 6.723464650000000 ] # c points: - symbol: P # 1 coordinates: [ 0.095137440000000, 0.095137440000000, 0.788443000000000 ] mass: 30.973762 - symbol: P # 2 coordinates: [ 0.904862560000000, 0.904862560000000, 0.211557000000000 ] mass: 30.973762 - symbol: Pb # 3 coordinates: [ 0.718178540000000, 0.718178540000000, 0.633075850000000 ] mass: 207.200000 - symbol: Pb # 4 coordinates: [ 0.281821460000000, 0.281821460000000, 0.366924150000000 ] mass: 207.200000 - symbol: Pb # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 207.200000 - symbol: O # 6 coordinates: [ 0.786555330000000, 0.239252190000000, 0.286528560000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.213444670000000, 0.760747810000000, 0.713471440000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.760747810000000, 0.213444670000000, 0.713471440000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.239252190000000, 0.786555330000000, 0.286528560000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.778979780000000, 0.778979780000000, 0.297618740000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.221020220000000, 0.221020220000000, 0.702381260000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.180327920000000, 0.180327920000000, 0.017729560000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.819672080000000, 0.819672080000000, 0.982270440000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.107300572580297, -0.179764828523418, 0.050065543789023 ] # a* - [ 0.107300572580297, 0.179764828523418, 0.050065543789023 ] # b* - [ 0.000011808790528, 0.000000000000000, 0.148738351067031 ] # c*unit_cell: lattice: - [ 9.319960010000001, 0.000000000000000, -0.000739940000000 ] # a - [ 0.000000000000000, 5.562823430000000, 0.000000000000000 ] # b - [ -3.137112000000000, 0.000000000000000, 6.723464650000000 ] # c points: - symbol: P # 1 coordinates: [ 0.095137440000000, 0.000000000000000, 0.788443000000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 2 coordinates: [ 0.404862560000000, 0.500000000000000, 0.211557000000000 ] mass: 30.973762 reduced_to: 2 - symbol: P # 3 coordinates: [ 0.595137440000000, 0.500000000000000, 0.788443000000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 4 coordinates: [ 0.904862560000000, 0.000000000000000, 0.211557000000000 ] mass: 30.973762 reduced_to: 2 - symbol: Pb # 5 coordinates: [ 0.218178540000000, 0.500000000000000, 0.633075850000000 ] mass: 207.200000 reduced_to: 5 - symbol: Pb # 6 coordinates: [ 0.281821460000000, 0.000000000000000, 0.366924150000000 ] mass: 207.200000 reduced_to: 6 - symbol: Pb # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 7 - symbol: Pb # 8 coordinates: [ 0.718178540000000, 0.000000000000000, 0.633075850000000 ] mass: 207.200000 reduced_to: 5 - symbol: Pb # 9 coordinates: [ 0.781821460000000, 0.500000000000000, 0.366924150000000 ] mass: 207.200000 reduced_to: 6 - symbol: Pb # 10 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 7 - symbol: O # 11 coordinates: [ 0.012903760000000, 0.226348430000000, 0.286528560000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.487096240000000, 0.273651570000000, 0.713471440000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.987096240000000, 0.226348430000000, 0.713471440000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.512903760000000, 0.273651570000000, 0.286528560000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.278979780000000, 0.500000000000000, 0.297618740000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.221020220000000, 0.000000000000000, 0.702381260000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.180327920000000, 0.000000000000000, 0.017729560000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.319672080000000, 0.500000000000000, 0.982270440000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.512903760000000, 0.726348430000000, 0.286528560000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 20 coordinates: [ 0.987096240000000, 0.773651570000000, 0.713471440000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 21 coordinates: [ 0.487096240000000, 0.726348430000000, 0.713471440000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 22 coordinates: [ 0.012903760000000, 0.773651570000000, 0.286528560000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 23 coordinates: [ 0.778979780000000, 0.000000000000000, 0.297618740000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 24 coordinates: [ 0.721020220000000, 0.500000000000000, 0.702381260000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 25 coordinates: [ 0.680327920000000, 0.500000000000000, 0.017729560000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 26 coordinates: [ 0.819672080000000, 0.000000000000000, 0.982270440000000 ] mass: 15.999400 reduced_to: 18supercell: lattice: - [ 9.319960010000001, 0.000000000000000, -0.000739940000000 ] # a - [ 0.000000000000000, 11.125646860000000, 0.000000000000000 ] # b - [ -6.274224000000000, 0.000000000000000, 13.446929300000001 ] # c points: - symbol: P # 1 coordinates: [ 0.095137440000000, 0.000000000000000, 0.394221500000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 2 coordinates: [ 0.095137440000000, 0.500000000000000, 0.394221500000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 3 coordinates: [ 0.095137440000000, 0.000000000000000, 0.894221500000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 4 coordinates: [ 0.095137440000000, 0.500000000000000, 0.894221500000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 5 coordinates: [ 0.404862560000000, 0.250000000000000, 0.105778500000000 ] mass: 30.973762 reduced_to: 5 - symbol: P # 6 coordinates: [ 0.404862560000000, 0.750000000000000, 0.105778500000000 ] mass: 30.973762 reduced_to: 5 - symbol: P # 7 coordinates: [ 0.404862560000000, 0.250000000000000, 0.605778500000000 ] mass: 30.973762 reduced_to: 5 - symbol: P # 8 coordinates: [ 0.404862560000000, 0.750000000000000, 0.605778500000000 ] mass: 30.973762 reduced_to: 5 - symbol: P # 9 coordinates: [ 0.595137440000000, 0.250000000000000, 0.394221500000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 10 coordinates: [ 0.595137440000000, 0.750000000000000, 0.394221500000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 11 coordinates: [ 0.595137440000000, 0.250000000000000, 0.894221500000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 12 coordinates: [ 0.595137440000000, 0.750000000000000, 0.894221500000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 13 coordinates: [ 0.904862560000000, 0.000000000000000, 0.105778500000000 ] mass: 30.973762 reduced_to: 5 - symbol: P # 14 coordinates: [ 0.904862560000000, 0.500000000000000, 0.105778500000000 ] mass: 30.973762 reduced_to: 5 - symbol: P # 15 coordinates: [ 0.904862560000000, 0.000000000000000, 0.605778500000000 ] mass: 30.973762 reduced_to: 5 - symbol: P # 16 coordinates: [ 0.904862560000000, 0.500000000000000, 0.605778500000000 ] mass: 30.973762 reduced_to: 5 - symbol: Pb # 17 coordinates: [ 0.218178540000000, 0.250000000000000, 0.316537925000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 18 coordinates: [ 0.218178540000000, 0.750000000000000, 0.316537925000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 19 coordinates: [ 0.218178540000000, 0.250000000000000, 0.816537925000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 20 coordinates: [ 0.218178540000000, 0.750000000000000, 0.816537925000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 21 coordinates: [ 0.281821460000000, 0.000000000000000, 0.183462075000000 ] mass: 207.200000 reduced_to: 21 - symbol: Pb # 22 coordinates: [ 0.281821460000000, 0.500000000000000, 0.183462075000000 ] mass: 207.200000 reduced_to: 21 - symbol: Pb # 23 coordinates: [ 0.281821460000000, 0.000000000000000, 0.683462075000000 ] mass: 207.200000 reduced_to: 21 - symbol: Pb # 24 coordinates: [ 0.281821460000000, 0.500000000000000, 0.683462075000000 ] mass: 207.200000 reduced_to: 21 - symbol: Pb # 25 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 26 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 27 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 28 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 29 coordinates: [ 0.718178540000000, 0.000000000000000, 0.316537925000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 30 coordinates: [ 0.718178540000000, 0.500000000000000, 0.316537925000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 31 coordinates: [ 0.718178540000000, 0.000000000000000, 0.816537925000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 32 coordinates: [ 0.718178540000000, 0.500000000000000, 0.816537925000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 33 coordinates: [ 0.781821460000000, 0.250000000000000, 0.183462075000000 ] mass: 207.200000 reduced_to: 21 - symbol: Pb # 34 coordinates: [ 0.781821460000000, 0.750000000000000, 0.183462075000000 ] mass: 207.200000 reduced_to: 21 - symbol: Pb # 35 coordinates: [ 0.781821460000000, 0.250000000000000, 0.683462075000000 ] mass: 207.200000 reduced_to: 21 - symbol: Pb # 36 coordinates: [ 0.781821460000000, 0.750000000000000, 0.683462075000000 ] mass: 207.200000 reduced_to: 21 - symbol: Pb # 37 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 38 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 39 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 40 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 25 - symbol: O # 41 coordinates: [ 0.012903760000000, 0.113174215000000, 0.143264280000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.012903760000000, 0.613174215000000, 0.143264280000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.012903760000000, 0.113174215000000, 0.643264280000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.012903760000000, 0.613174215000000, 0.643264280000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.487096240000000, 0.136825785000000, 0.356735720000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.487096240000000, 0.636825785000000, 0.356735720000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.487096240000000, 0.136825785000000, 0.856735720000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 48 coordinates: [ 0.487096240000000, 0.636825785000000, 0.856735720000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 49 coordinates: [ 0.987096240000000, 0.113174215000000, 0.356735720000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.987096240000000, 0.613174215000000, 0.356735720000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.987096240000000, 0.113174215000000, 0.856735720000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.987096240000000, 0.613174215000000, 0.856735720000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.512903760000000, 0.136825785000000, 0.143264280000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.512903760000000, 0.636825785000000, 0.143264280000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.512903760000000, 0.136825785000000, 0.643264280000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.512903760000000, 0.636825785000000, 0.643264280000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.278979780000000, 0.250000000000000, 0.148809370000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.278979780000000, 0.750000000000000, 0.148809370000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.278979780000000, 0.250000000000000, 0.648809370000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.278979780000000, 0.750000000000000, 0.648809370000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.221020220000000, 0.000000000000000, 0.351190630000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.221020220000000, 0.500000000000000, 0.351190630000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.221020220000000, 0.000000000000000, 0.851190630000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.221020220000000, 0.500000000000000, 0.851190630000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.180327920000000, 0.000000000000000, 0.008864780000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.180327920000000, 0.500000000000000, 0.008864780000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.180327920000000, 0.000000000000000, 0.508864780000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.180327920000000, 0.500000000000000, 0.508864780000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.319672080000000, 0.250000000000000, 0.491135220000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.319672080000000, 0.750000000000000, 0.491135220000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.319672080000000, 0.250000000000000, 0.991135220000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 72 coordinates: [ 0.319672080000000, 0.750000000000000, 0.991135220000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 73 coordinates: [ 0.512903760000000, 0.363174215000000, 0.143264280000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 74 coordinates: [ 0.512903760000000, 0.863174215000000, 0.143264280000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 75 coordinates: [ 0.512903760000000, 0.363174215000000, 0.643264280000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 76 coordinates: [ 0.512903760000000, 0.863174215000000, 0.643264280000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 77 coordinates: [ 0.987096240000000, 0.386825785000000, 0.356735720000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 78 coordinates: [ 0.987096240000000, 0.886825785000000, 0.356735720000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 79 coordinates: [ 0.987096240000000, 0.386825785000000, 0.856735720000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 80 coordinates: [ 0.987096240000000, 0.886825785000000, 0.856735720000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 81 coordinates: [ 0.487096240000000, 0.363174215000000, 0.356735720000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 82 coordinates: [ 0.487096240000000, 0.863174215000000, 0.356735720000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 83 coordinates: [ 0.487096240000000, 0.363174215000000, 0.856735720000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 84 coordinates: [ 0.487096240000000, 0.863174215000000, 0.856735720000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 85 coordinates: [ 0.012903760000000, 0.386825785000000, 0.143264280000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 86 coordinates: [ 0.012903760000000, 0.886825785000000, 0.143264280000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 87 coordinates: [ 0.012903760000000, 0.386825785000000, 0.643264280000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 88 coordinates: [ 0.012903760000000, 0.886825785000000, 0.643264280000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 89 coordinates: [ 0.778979780000000, 0.000000000000000, 0.148809370000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 90 coordinates: [ 0.778979780000000, 0.500000000000000, 0.148809370000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 91 coordinates: [ 0.778979780000000, 0.000000000000000, 0.648809370000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 92 coordinates: [ 0.778979780000000, 0.500000000000000, 0.648809370000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 93 coordinates: [ 0.721020220000000, 0.250000000000000, 0.351190630000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 94 coordinates: [ 0.721020220000000, 0.750000000000000, 0.351190630000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 95 coordinates: [ 0.721020220000000, 0.250000000000000, 0.851190630000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 96 coordinates: [ 0.721020220000000, 0.750000000000000, 0.851190630000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 97 coordinates: [ 0.680327920000000, 0.250000000000000, 0.008864780000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 98 coordinates: [ 0.680327920000000, 0.750000000000000, 0.008864780000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 99 coordinates: [ 0.680327920000000, 0.250000000000000, 0.508864780000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 100 coordinates: [ 0.680327920000000, 0.750000000000000, 0.508864780000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 101 coordinates: [ 0.819672080000000, 0.000000000000000, 0.491135220000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 102 coordinates: [ 0.819672080000000, 0.500000000000000, 0.491135220000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 103 coordinates: [ 0.819672080000000, 0.000000000000000, 0.991135220000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 104 coordinates: [ 0.819672080000000, 0.500000000000000, 0.991135220000000 ] mass: 15.999400 reduced_to: 69born_effective_charge:- # 1 (P) - [ 4.004952890000000, -0.000000000000000, 0.112913750000000 ] - [ -0.000000000000000, 3.563695470000000, -0.000000000000000 ] - [ 0.065695270000000, 0.000000000000000, 3.247510660000000 ]- # 2 (P) - [ 4.004952890000000, -0.000000000000000, 0.112913750000000 ] - [ -0.000000000000000, 3.563695470000000, -0.000000000000000 ] - [ 0.065695270000000, 0.000000000000000, 3.247510660000000 ]- # 3 (Pb) - [ 3.677957510000000, 0.000000000000000, -0.032333950000000 ] - [ -0.000000000000000, 3.517978320000000, 0.000000000000000 ] - [ 0.001214790000000, -0.000000000000000, 3.994753500000000 ]- # 4 (Pb) - [ 3.677957510000000, 0.000000000000000, -0.032333950000000 ] - [ -0.000000000000000, 3.517978320000000, 0.000000000000000 ] - [ 0.001214790000000, -0.000000000000000, 3.994753500000000 ]- # 5 (Pb) - [ 3.176289650000000, -0.000000000000000, 0.081343740000000 ] - [ 0.000000000000000, 3.205124010000000, -0.000000000000000 ] - [ 0.008985370000000, -0.000000000000000, 3.866080760000000 ]- # 6 (O) - [ -2.404373010000000, -0.314350400000000, -0.185562400000000 ] - [ -0.259934250000000, -2.622529500000000, -0.002569760000000 ] - [ -0.242915940000000, -0.201224510000000, -1.804947740000000 ]- # 7 (O) - [ -2.404373010000000, -0.314350400000000, -0.185562400000000 ] - 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