# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/59292659-fa88-47a9-a1ad-8b51c51d6603/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 [First-principles lattice thermal conductivity calculation for Li8GeO6 / P6_3cm (185) / materials id 28548](https://mdr.nims.go.jp/datasets/37004a80-37ef-456b-b713-60cd4839382e) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "P6_3cm" number: 185 Hall_symbol: "P 6c -2"primitive_matrix:- [ 1.000000000000000, -0.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 1.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - 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symbol: O # 107 coordinates: [ 0.000000000000000, 0.653776477060321, 0.047673932829854 ] mass: 15.999400 reduced_to: 105 - symbol: O # 108 coordinates: [ 0.500000000000000, 0.653776477060321, 0.047673932829854 ] mass: 15.999400 reduced_to: 105 - symbol: O # 109 coordinates: [ 0.000000000000000, 0.346223522939679, 0.547673932829854 ] mass: 15.999400 reduced_to: 109 - symbol: O # 110 coordinates: [ 0.500000000000000, 0.346223522939679, 0.547673932829854 ] mass: 15.999400 reduced_to: 109 - symbol: O # 111 coordinates: [ 0.000000000000000, 0.846223522939679, 0.547673932829854 ] mass: 15.999400 reduced_to: 109 - symbol: O # 112 coordinates: [ 0.500000000000000, 0.846223522939679, 0.547673932829854 ] mass: 15.999400 reduced_to: 109 - symbol: O # 113 coordinates: [ 0.346223522939679, 0.000000000000000, 0.547673932829854 ] mass: 15.999400 reduced_to: 113 - symbol: O # 114 coordinates: [ 0.846223522939679, 0.000000000000000, 0.547673932829854 ] mass: 15.999400 reduced_to: 113 - symbol: O # 115 coordinates: [ 0.346223522939679, 0.500000000000000, 0.547673932829854 ] mass: 15.999400 reduced_to: 113 - symbol: O # 116 coordinates: [ 0.846223522939679, 0.500000000000000, 0.547673932829854 ] mass: 15.999400 reduced_to: 113 - symbol: O # 117 coordinates: [ 0.346223522939679, 0.346223522939679, 0.047673932829854 ] mass: 15.999400 reduced_to: 117 - symbol: O # 118 coordinates: [ 0.846223522939679, 0.346223522939679, 0.047673932829854 ] mass: 15.999400 reduced_to: 117 - symbol: O # 119 coordinates: [ 0.346223522939679, 0.846223522939679, 0.047673932829854 ] mass: 15.999400 reduced_to: 117 - symbol: O # 120 coordinates: [ 0.846223522939679, 0.846223522939679, 0.047673932829854 ] mass: 15.999400 reduced_to: 117nac: born_effective_charge: - # 1 (Ge) - [ 2.815520380666667, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 2.815520380666666, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.854793950000001 ] - # 2 (Ge) - [ 2.815520380666667, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 2.815520380666666, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.854793950000001 ] - # 3 (Li) - [ 1.018544090666665, 0.133951740000000, -0.000000000000000 ] - [ -0.133951740000000, 1.018544090666668, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.046173730000000 ] - # 4 (Li) - [ 1.018544090666665, 0.133951740000000, -0.000000000000000 ] - [ -0.133951740000000, 1.018544090666668, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.046173730000000 ] - # 5 (Li) - [ 1.018544090666668, -0.133951740000000, -0.000000000000000 ] - [ 0.133951740000000, 1.018544090666665, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.046173730000000 ] - # 6 (Li) - [ 1.018544090666668, -0.133951740000000, -0.000000000000000 ] - [ 0.133951740000000, 1.018544090666665, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.046173730000000 ] - # 7 (Li) - [ 0.919695240132842, 0.053558219075388, -0.057939715788284 ] - [ 0.053558219075388, 0.981538944533825, -0.100354531521406 ] - [ -0.044827225468932, -0.077643032074536, 0.834046160000000 ] - # 8 (Li) - [ 1.012460796734317, -0.000000000000001, -0.115879431576565 ] - [ 0.000000000000000, 0.888773387932350, 0.000000000000000 ] - [ -0.089654450937865, 0.000000000000001, 0.834046160000000 ] - # 9 (Li) - [ 0.919695240132841, -0.053558219075387, 0.057939715788281 ] - [ -0.053558219075388, 0.981538944533826, -0.100354531521406 ] - [ 0.044827225468932, -0.077643032074537, 0.834046160000000 ] - # 10 (Li) - [ 0.919695240132841, -0.053558219075387, -0.057939715788281 ] - [ -0.053558219075388, 0.981538944533826, 0.100354531521406 ] - [ -0.044827225468932, 0.077643032074537, 0.834046160000000 ] - # 11 (Li) - [ 1.012460796734317, -0.000000000000001, 0.115879431576565 ] - [ 0.000000000000000, 0.888773387932350, 0.000000000000000 ] - [ 0.089654450937865, -0.000000000000001, 0.834046160000000 ] - # 12 (Li) - [ 0.919695240132842, 0.053558219075388, 0.057939715788284 ] - [ 0.053558219075388, 0.981538944533825, 0.100354531521406 ] - [ 0.044827225468932, 0.077643032074536, 0.834046160000000 ] - # 13 (Li) - [ 0.922699201637772, -0.009011781204747, 0.036418117133560 ] - [ -0.009011781204747, 0.912293293028895, 0.063078029191319 ] - [ -0.035667313661611, -0.061777599431406, 0.995633530000000 ] - # 14 (Li) - [ 0.907090338724456, 0.000000000000000, 0.072836234267118 ] - [ 0.000000000000000, 0.927902155942211, 0.000000000000000 ] - [ -0.071334627323222, 0.000000000000001, 0.995633530000000 ] - # 15 (Li) - [ 0.922699201637773, 0.009011781204747, -0.036418117133558 ] - [ 0.009011781204747, 0.912293293028894, 0.063078029191319 ] - [ 0.035667313661611, -0.061777599431406, 0.995633530000000 ] - # 16 (Li) - [ 0.922699201637773, 0.009011781204747, 0.036418117133558 ] - [ 0.009011781204747, 0.912293293028894, -0.063078029191319 ] - [ -0.035667313661611, 0.061777599431406, 0.995633530000000 ] - # 17 (Li) - [ 0.907090338724456, 0.000000000000000, -0.072836234267118 ] - [ 0.000000000000000, 0.927902155942211, 0.000000000000000 ] - [ 0.071334627323222, -0.000000000000001, 0.995633530000000 ] - # 18 (Li) - [ 0.922699201637772, -0.009011781204747, -0.036418117133560 ] - [ -0.009011781204747, 0.912293293028895, -0.063078029191319 ] - [ 0.035667313661611, 0.061777599431406, 0.995633530000000 ] - # 19 (O) - [ -1.565705369333333, -0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, -1.565705369333333, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.174113559999999 ] - # 20 (O) - [ -1.565705369333333, -0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, -1.565705369333333, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.174113559999999 ] - # 21 (O) - [ -1.852177669333333, -0.030605600000000, -0.000000000000000 ] - [ 0.030605600000000, -1.852177669333333, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.690477840000000 ] - # 22 (O) - [ -1.852177669333333, -0.030605600000000, -0.000000000000000 ] - [ 0.030605600000000, -1.852177669333333, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.690477840000000 ] - # 23 (O) - 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# 28 (O) - [ -1.574122860170135, 0.268190338562633, -0.112223583870044 ] - [ 0.268190338562637, -1.883802388496531, 0.194376949070387 ] - [ -0.119955730283186, 0.207769419509508, -1.627037080000000 ] - # 29 (O) - [ -2.038642152659724, 0.000000000000006, 0.224447167740092 ] - [ 0.000000000000000, -1.419283096006943, 0.000000000000000 ] - [ 0.239911460566373, -0.000000000000003, -1.627037080000000 ] - # 30 (O) - [ -1.574122860170140, -0.268190338562640, 0.112223583870048 ] - [ -0.268190338562637, -1.883802388496526, 0.194376949070387 ] - [ 0.119955730283186, 0.207769419509506, -1.627037080000000 ] dielectric_constant: - [ 2.952238970000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.952238970000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.977853970000000 ] unit_conversion_factor: 14.399652displacement_pairs:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] displacement_id: 1 paired_with: - atom: 1 pair_distance: 0.00000000 displacements: - 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atom: 15 pair_distance: 6.39244543 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 93, 94, 95, 96, 97, 98 ] - atom: 16 pair_distance: 3.30164453 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 99, 100, 101, 102, 103, 104 ] - atom: 25 pair_distance: 4.51068639 displacements: - 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atom: 33 pair_distance: 2.59142815 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 143, 144, 145, 146, 147, 148 ] - atom: 34 pair_distance: 4.97389354 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 149, 150, 151, 152, 153, 154 ] - atom: 35 pair_distance: 3.57788093 displacements: - 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