# Fileset [phonopy_training_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/9b675d34-e9d2-4f72-9fac-add29b900bb6/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 SiO2 / Ia-3 (206) / materials id 555740](https://mdr.nims.go.jp/datasets/3c6b466b-55e8-4398-adee-9dec84f79da1) ## Fulltext phonopy: version: "2.24.2" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "Ia-3" number: 206 Hall_symbol: "-I 2b 2c 3"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ -4.252175294999999, 4.252175294999999, 4.252175294999999 ] # a - [ 4.252175294999999, -4.252175294999999, 4.252175294999999 ] # b - [ 4.252175294999999, 4.252175294999999, -4.252175294999999 ] # c points: - symbol: Si # 1 coordinates: [ 0.717020159999992, 0.500000000000000, 0.000000000000000 ] mass: 28.085500 - symbol: Si # 2 coordinates: [ 0.000000000000000, 0.282979840000008, 0.500000000000000 ] mass: 28.085500 - symbol: Si # 3 coordinates: [ 0.282979840000008, 0.500000000000000, 0.000000000000000 ] mass: 28.085500 - symbol: Si # 4 coordinates: [ 0.000000000000000, 0.717020159999992, 0.500000000000000 ] mass: 28.085500 - symbol: Si # 5 coordinates: [ 0.782979840000008, 0.782979840000008, 0.782979840000008 ] mass: 28.085500 - symbol: Si # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.282979840000008 ] mass: 28.085500 - symbol: Si # 7 coordinates: [ 0.217020159999992, 0.217020159999992, 0.217020159999992 ] mass: 28.085500 - symbol: Si # 8 coordinates: [ 0.500000000000000, 0.000000000000000, 0.717020159999992 ] mass: 28.085500 - symbol: O # 9 coordinates: [ 0.929314989999993, 0.679314989999993, 0.250000000000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.820685010000007, 0.750000000000000, 0.570685010000007 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.570685010000007, 0.820685010000007, 0.750000000000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.320685010000007, 0.750000000000000, 0.070685010000007 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.750000000000000, 0.070685010000007, 0.320685010000007 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.679314989999993, 0.250000000000000, 0.929314989999993 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.250000000000000, 0.429314989999993, 0.179314989999993 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.070685010000007, 0.320685010000007, 0.750000000000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.429314989999993, 0.179314989999993, 0.250000000000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.250000000000000, 0.929314989999993, 0.679314989999993 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.179314989999993, 0.250000000000000, 0.429314989999993 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.750000000000000, 0.570685010000007, 0.820685010000007 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.117586873849706, 0.117586873849706 ] # a* - [ 0.117586873849706, 0.000000000000000, 0.117586873849706 ] # b* - [ 0.117586873849706, 0.117586873849706, 0.000000000000000 ] # c*unit_cell: lattice: - [ 8.504350589999998, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.504350589999998, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.504350589999998 ] # c points: - symbol: Si # 1 coordinates: [ 0.891489920000004, 0.108510079999996, 0.608510079999996 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.391489920000004, 0.108510079999996, 0.891489920000004 ] mass: 28.085500 reduced_to: 2 - symbol: Si # 3 coordinates: [ 0.108510079999996, 0.891489920000004, 0.391489920000004 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 4 coordinates: [ 0.108510079999996, 0.391489920000004, 0.608510079999996 ] mass: 28.085500 reduced_to: 4 - symbol: Si # 5 coordinates: [ 0.391489920000004, 0.391489920000004, 0.391489920000004 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 6 coordinates: [ 0.391489920000004, 0.891489920000004, 0.608510079999996 ] mass: 28.085500 reduced_to: 6 - symbol: Si # 7 coordinates: [ 0.108510079999996, 0.108510079999996, 0.108510079999996 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 8 coordinates: [ 0.108510079999996, 0.608510079999996, 0.891489920000004 ] mass: 28.085500 reduced_to: 8 - symbol: Si # 9 coordinates: [ 0.391489920000004, 0.608510079999996, 0.108510079999996 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 10 coordinates: [ 0.891489920000004, 0.608510079999996, 0.391489920000004 ] mass: 28.085500 reduced_to: 2 - symbol: Si # 11 coordinates: [ 0.608510079999996, 0.391489920000004, 0.891489920000004 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 12 coordinates: [ 0.608510079999996, 0.891489920000004, 0.108510079999996 ] mass: 28.085500 reduced_to: 4 - symbol: Si # 13 coordinates: [ 0.891489920000004, 0.891489920000004, 0.891489920000004 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 14 coordinates: [ 0.891489920000004, 0.391489920000004, 0.108510079999996 ] mass: 28.085500 reduced_to: 6 - symbol: Si # 15 coordinates: [ 0.608510079999996, 0.608510079999996, 0.608510079999996 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 16 coordinates: [ 0.608510079999996, 0.108510079999996, 0.391489920000004 ] mass: 28.085500 reduced_to: 8 - symbol: O # 17 coordinates: [ 0.000000000000000, 0.250000000000000, 0.679314989999993 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.250000000000000, 0.320685010000007, 0.500000000000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.000000000000000, 0.750000000000000, 0.820685010000007 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.250000000000000, 0.820685010000007, 0.500000000000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.320685010000007, 0.000000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.250000000000000, 0.679314989999993, 0.000000000000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.179314989999993, 0.000000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.500000000000000, 0.250000000000000, 0.820685010000007 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.500000000000000, 0.750000000000000, 0.679314989999993 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.179314989999993, 0.500000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 29 coordinates: [ 0.250000000000000, 0.179314989999993, 0.000000000000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 30 - symbol: O # 31 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.320685010000007, 0.500000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 32 - symbol: O # 33 coordinates: [ 0.500000000000000, 0.750000000000000, 0.179314989999993 ] mass: 15.999400 reduced_to: 17 - symbol: O # 34 coordinates: [ 0.750000000000000, 0.820685010000007, 0.000000000000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 35 coordinates: [ 0.500000000000000, 0.250000000000000, 0.320685010000007 ] mass: 15.999400 reduced_to: 19 - symbol: O # 36 coordinates: [ 0.750000000000000, 0.320685010000007, 0.000000000000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 37 coordinates: [ 0.820685010000007, 0.500000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 38 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 39 coordinates: [ 0.750000000000000, 0.179314989999993, 0.500000000000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 40 coordinates: [ 0.679314989999993, 0.500000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 41 coordinates: [ 0.000000000000000, 0.750000000000000, 0.320685010000007 ] mass: 15.999400 reduced_to: 25 - symbol: O # 42 coordinates: [ 0.000000000000000, 0.250000000000000, 0.179314989999993 ] mass: 15.999400 reduced_to: 26 - symbol: O # 43 coordinates: [ 0.679314989999993, 0.000000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 44 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 45 coordinates: [ 0.750000000000000, 0.679314989999993, 0.500000000000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 46 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 30 - symbol: O # 47 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 48 coordinates: [ 0.820685010000007, 0.000000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 32supercell: lattice: - [ 8.504350589999998, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.504350589999998, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.504350589999998 ] # c points: - symbol: Si # 1 coordinates: [ 0.891489920000004, 0.108510079999996, 0.608510079999996 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.391489920000004, 0.108510079999996, 0.891489920000004 ] mass: 28.085500 reduced_to: 2 - symbol: Si # 3 coordinates: [ 0.108510079999996, 0.891489920000004, 0.391489920000004 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 4 coordinates: [ 0.108510079999996, 0.391489920000004, 0.608510079999996 ] mass: 28.085500 reduced_to: 4 - symbol: Si # 5 coordinates: [ 0.391489920000004, 0.391489920000004, 0.391489920000004 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 6 coordinates: [ 0.391489920000004, 0.891489920000004, 0.608510079999996 ] mass: 28.085500 reduced_to: 6 - symbol: Si # 7 coordinates: [ 0.108510079999996, 0.108510079999996, 0.108510079999996 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 8 coordinates: [ 0.108510079999996, 0.608510079999996, 0.891489920000004 ] mass: 28.085500 reduced_to: 8 - symbol: Si # 9 coordinates: [ 0.391489920000004, 0.608510079999996, 0.108510079999996 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 10 coordinates: [ 0.891489920000004, 0.608510079999996, 0.391489920000004 ] mass: 28.085500 reduced_to: 2 - symbol: Si # 11 coordinates: [ 0.608510079999996, 0.391489920000004, 0.891489920000004 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 12 coordinates: [ 0.608510079999996, 0.891489920000004, 0.108510079999996 ] mass: 28.085500 reduced_to: 4 - symbol: Si # 13 coordinates: [ 0.891489920000004, 0.891489920000004, 0.891489920000004 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 14 coordinates: [ 0.891489920000004, 0.391489920000004, 0.108510079999996 ] mass: 28.085500 reduced_to: 6 - symbol: Si # 15 coordinates: [ 0.608510079999996, 0.608510079999996, 0.608510079999996 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 16 coordinates: [ 0.608510079999996, 0.108510079999996, 0.391489920000004 ] mass: 28.085500 reduced_to: 8 - symbol: O # 17 coordinates: [ 0.000000000000000, 0.250000000000000, 0.679314989999993 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.250000000000000, 0.320685010000007, 0.500000000000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.000000000000000, 0.750000000000000, 0.820685010000007 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.250000000000000, 0.820685010000007, 0.500000000000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.320685010000007, 0.000000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.250000000000000, 0.679314989999993, 0.000000000000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.179314989999993, 0.000000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.500000000000000, 0.250000000000000, 0.820685010000007 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.500000000000000, 0.750000000000000, 0.679314989999993 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.179314989999993, 0.500000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 29 coordinates: [ 0.250000000000000, 0.179314989999993, 0.000000000000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 30 - symbol: O # 31 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.320685010000007, 0.500000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 32 - symbol: O # 33 coordinates: [ 0.500000000000000, 0.750000000000000, 0.179314989999993 ] mass: 15.999400 reduced_to: 17 - symbol: O # 34 coordinates: [ 0.750000000000000, 0.820685010000007, 0.000000000000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 35 coordinates: [ 0.500000000000000, 0.250000000000000, 0.320685010000007 ] mass: 15.999400 reduced_to: 19 - symbol: O # 36 coordinates: [ 0.750000000000000, 0.320685010000007, 0.000000000000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 37 coordinates: [ 0.820685010000007, 0.500000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 38 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 39 coordinates: [ 0.750000000000000, 0.179314989999993, 0.500000000000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 40 coordinates: [ 0.679314989999993, 0.500000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 41 coordinates: [ 0.000000000000000, 0.750000000000000, 0.320685010000007 ] mass: 15.999400 reduced_to: 25 - symbol: O # 42 coordinates: [ 0.000000000000000, 0.250000000000000, 0.179314989999993 ] mass: 15.999400 reduced_to: 26 - symbol: O # 43 coordinates: [ 0.679314989999993, 0.000000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 44 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 45 coordinates: [ 0.750000000000000, 0.679314989999993, 0.500000000000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 46 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 30 - symbol: O # 47 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 48 coordinates: [ 0.820685010000007, 0.000000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 32nac: born_effective_charge: - # 1 (Si) - [ 3.328987700000000, -0.184441070000000, 0.258860430000000 ] - [ 0.258860430000000, 3.328987700000000, 0.184441070000000 ] - [ -0.184441070000000, -0.258860430000000, 3.328987700000000 ] - # 2 (Si) - [ 3.328987700000000, -0.184441070000000, -0.258860430000000 ] - [ 0.258860430000000, 3.328987700000000, -0.184441070000000 ] - [ 0.184441070000000, 0.258860430000000, 3.328987700000000 ] - # 3 (Si) - [ 3.328987700000000, -0.184441070000000, 0.258860430000000 ] - [ 0.258860430000000, 3.328987700000000, 0.184441070000000 ] - [ -0.184441070000000, -0.258860430000000, 3.328987700000000 ] - # 4 (Si) - [ 3.328987700000000, -0.184441070000000, -0.258860430000000 ] - [ 0.258860430000000, 3.328987700000000, -0.184441070000000 ] - [ 0.184441070000000, 0.258860430000000, 3.328987700000000 ] - # 5 (Si) - [ 3.328987700000000, 0.184441070000000, -0.258860430000000 ] - [ -0.258860430000000, 3.328987700000000, 0.184441070000000 ] - [ 0.184441070000000, -0.258860430000000, 3.328987700000000 ] - # 6 (Si) - [ 3.328987700000000, 0.184441070000000, 0.258860430000000 ] - [ -0.258860430000000, 3.328987700000000, -0.184441070000000 ] - [ -0.184441070000000, 0.258860430000000, 3.328987700000000 ] - # 7 (Si) - [ 3.328987700000000, 0.184441070000000, -0.258860430000000 ] - [ -0.258860430000000, 3.328987700000000, 0.184441070000000 ] - [ 0.184441070000000, -0.258860430000000, 3.328987700000000 ] - # 8 (Si) - [ 3.328987700000000, 0.184441070000000, 0.258860430000000 ] - [ -0.258860430000000, 3.328987700000000, -0.184441070000000 ] - [ -0.184441070000000, 0.258860430000000, 3.328987700000000 ] - # 9 (O) - [ -1.585922109999998, -0.691428570000000, 0.000000000000000 ] - [ -0.909640880000000, -2.191493100000001, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, -1.155437300000000 ] - # 10 (O) - [ -2.191493100000001, 0.000000000000000, 0.909640880000000 ] - [ 0.000000000000000, -1.155437300000000, 0.000000000000000 ] - [ 0.691428570000000, -0.000000000000000, -1.585922109999998 ] - # 11 (O) - [ -1.585922109999998, 0.691428570000000, 0.000000000000000 ] - [ 0.909640880000000, -2.191493100000001, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, -1.155437300000000 ] - # 12 (O) - [ -2.191493100000001, 0.000000000000000, -0.909640880000000 ] - [ 0.000000000000000, -1.155437300000000, 0.000000000000000 ] - [ -0.691428570000000, -0.000000000000000, -1.585922109999998 ] - # 13 (O) - [ -1.155437300000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.585922109999999, -0.691428570000000 ] - [ 0.000000000000000, -0.909640880000000, -2.191493100000001 ] - # 14 (O) - [ -1.725122889999999, 0.666892229999999, 0.580930670000001 ] - [ 0.580930670000001, -1.725122889999999, -0.666892229999999 ] - [ 0.666892229999999, -0.580930670000001, -1.725122889999999 ] - # 15 (O) - [ -2.191493100000001, 0.000000000000000, -0.909640880000000 ] - [ 0.000000000000000, -1.155437300000000, 0.000000000000000 ] - [ -0.691428570000000, -0.000000000000000, -1.585922109999998 ] - # 16 (O) - [ -1.155437300000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.585922109999999, 0.691428570000000 ] - [ 0.000000000000000, 0.909640880000000, -2.191493100000001 ] - # 17 (O) - [ -1.585922109999998, -0.691428570000000, 0.000000000000000 ] - [ -0.909640880000000, -2.191493100000001, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, -1.155437300000000 ] - # 18 (O) - [ -1.585922109999998, 0.691428570000000, 0.000000000000000 ] - [ 0.909640880000000, -2.191493100000001, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, -1.155437300000000 ] - # 19 (O) - [ -1.155437300000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.585922109999999, -0.691428570000000 ] - [ 0.000000000000000, -0.909640880000000, -2.191493100000001 ] - # 20 (O) - [ -1.725122889999999, 0.666892229999999, -0.580930670000001 ] - [ 0.580930670000001, -1.725122889999999, 0.666892229999999 ] - [ -0.666892229999999, 0.580930670000001, -1.725122889999999 ] - # 21 (O) - [ -2.191493100000001, 0.000000000000000, 0.909640880000000 ] - [ 0.000000000000000, -1.155437300000000, 0.000000000000000 ] - [ 0.691428570000000, -0.000000000000000, -1.585922109999998 ] - # 22 (O) - [ -1.725122889999999, -0.666892229999999, -0.580930670000001 ] - [ -0.580930670000001, -1.725122889999999, -0.666892229999999 ] - [ -0.666892229999999, -0.580930670000001, -1.725122889999999 ] - # 23 (O) - [ -1.725122889999999, -0.666892229999999, 0.580930670000001 ] - [ -0.580930670000001, -1.725122889999999, 0.666892229999999 ] - [ 0.666892229999999, 0.580930670000001, -1.725122889999999 ] - # 24 (O) - [ -1.155437300000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.585922109999999, 0.691428570000000 ] - [ 0.000000000000000, 0.909640880000000, -2.191493100000001 ] dielectric_constant: - [ 2.495336549999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.495336549999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.495336549999999 ] unit_conversion_factor: 14.399652dataset: displacements: - # 1 - [ -0.0019385554672731, -0.0298867060104536, 0.0017397719807560 ] - 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# 14 - [ 1.5141867000000000, 1.4277464500000001, -1.0502967699999999 ] - [ 0.2258777500000000, 1.3749559599999999, 1.7995001499999999 ] - [ 1.7138934200000000, 0.2383256300000000, -0.2975558300000000 ] - [ -0.6832148400000000, -0.5041246300000000, -0.2244652300000000 ] - [ -1.1940016900000001, 0.1875317200000000, -0.9333538100000000 ] - [ -0.5684188100000001, -0.1959887500000000, -0.9273426800000001 ] - [ -0.3452948400000000, -1.5027881900000000, -0.3455022000000000 ] - [ 0.8703437199999999, -0.0122335500000000, -0.4087897000000000 ] - [ 1.0280415999999999, 1.3313436900000000, -0.1115651100000000 ] - [ 1.2289006500000001, -0.5651352700000001, -1.1640500200000001 ] - [ -0.7067000400000001, -0.1274277400000000, 0.8988569000000001 ] - [ -0.4352737800000000, 0.1715909800000000, 1.2499883100000000 ] - [ 1.3078889499999999, -0.9817655500000000, 0.7631310600000000 ] - [ 1.2420248800000000, 0.7331046200000000, 1.2166007500000000 ] - [ 0.8976155800000000, -0.8387921200000000, -2.0254742399999999 ] - 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# 92 - [ 0.4034636800000000, 0.0613814300000000, -0.5716776900000000 ] - [ 0.8571119400000000, -1.2632279300000000, -0.5805950300000000 ] - [ 0.0735155100000000, -1.4584614600000001, 0.1719801800000000 ] - [ 1.5134158900000001, 1.3786390700000000, -0.8605659500000000 ] - [ -0.7296525500000001, -0.5846847300000000, 0.1526318800000000 ] - [ 1.2247258200000002, -0.4964639100000000, -0.9053234800000001 ] - [ -1.4907618899999999, 0.4620036300000000, 0.2416421900000000 ] - [ -1.5098222500000000, -0.9992144500000000, -0.8666257800000000 ] - [ -0.4192107400000000, 1.3231220600000000, -0.0583152500000000 ] - [ -0.8950311500000000, -0.4901946700000000, 0.3588420600000000 ] - [ -0.2672002200000000, -1.2090049500000000, 0.2865416300000000 ] - [ 0.8236301300000000, -0.6405767800000000, 1.0570229899999999 ] - [ -1.1001042400000001, -2.0238874600000001, 0.7390269200000000 ] - [ -0.6003433800000000, -0.4682619400000000, 1.1048520399999999 ] - [ -0.6289291800000001, -0.0979514600000000, 0.0916926600000000 ] - [ -0.9788156700000000, -1.2293035399999999, 0.7376286399999999 ] - [ -1.0811137200000001, -1.4618609300000001, 0.3805012300000000 ] - [ -0.4465747100000000, 0.2372849300000000, 0.3173157900000000 ] - [ -0.4986569000000000, 0.6715220199999999, 0.1008409800000000 ] - [ -1.3102622700000000, -0.0383754900000000, -0.9174258700000000 ] - [ -0.4996543200000000, 1.3057875399999999, 1.7866240700000000 ] - [ -0.7717522999999999, 0.7444820700000000, 0.9693655400000000 ] - [ 2.0255355900000001, 0.2657597200000000, 1.4384856200000000 ] - [ 0.4893601900000000, -0.4680882099999999, 0.2645485700000000 ] - [ 0.3644302800000001, 0.7584652199999999, 0.3930860900000000 ] - [ 0.2299054200000000, -0.2875047900000000, 0.3335290700000000 ] - [ -0.1722179900000000, -0.3601929400000000, -0.0625360000000000 ] - [ -1.1192077000000000, 1.0975381200000001, -1.1068161200000000 ] - [ -0.0761789400000000, 0.3373765200000000, -0.2876319800000000 ] - [ 1.1456882199999998, 0.9776409400000000, 0.7596130000000000 ] - [ 1.3415201900000000, 1.1016989900000000, -1.2475992499999999 ] - 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[ 0.1219400800000000, 0.4728110300000000, -0.8210798600000000 ] - # 93 - [ 0.0531654100000000, -0.6882798899999999, 0.8090307300000000 ] - [ 1.9068433599999999, 0.3907454700000000, -0.1699857000000000 ] - [ -1.2351485300000000, 0.3850652100000000, 0.7613061000000000 ] - [ -0.2786816300000000, 0.9481120300000000, -0.8082182500000000 ] - [ 0.5503503700000000, 0.0666604500000000, -0.8235418400000000 ] - [ -0.8847896800000000, 0.6265195400000000, -0.1148945900000000 ] - [ -1.7029052800000000, -0.7736712099999999, -0.2744303600000000 ] - [ 1.0536376800000000, 0.6245825000000000, -0.7784314600000000 ] - [ 0.8497287500000000, 1.2691737400000001, 1.5132548800000001 ] - [ 0.0427092200000000, 1.7120583900000002, 0.1901743100000000 ] - [ -1.5467513300000000, -0.7187718099999999, -0.0887336300000000 ] - [ 1.0345274300000000, -0.5768974099999999, -0.8733866800000000 ] - [ -1.6723136500000000, -1.1561769600000000, 0.6144682000000000 ] - [ -0.9509100699999999, 0.4164849000000000, 0.7731358200000000 ] - 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