# Fileset [phonopy_training_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/cbbd07c3-8ad8-4076-b805-c07c5e81e8f8/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 K2Na(H2N)3 / P4_2/m (84) / materials id 866641](https://mdr.nims.go.jp/datasets/66a41fda-14a5-46ff-9e71-06d7ca7f13e4) ## Fulltext phonopy: version: "2.24.2" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "P4_2/m" number: 84 Hall_symbol: "-P 4c"primitive_matrix:- [ 1.000000000000000, 0.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 1.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 6.986838430000000, 0.000000000000000, 0.000000000000000 ] # a - 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symbol: Na # 10 coordinates: [ 0.136304389999999, 0.171343210000006, 0.000000000000000 ] mass: 22.989769 - symbol: Na # 11 coordinates: [ 0.171343210000006, 0.863695610000001, 0.500000000000000 ] mass: 22.989769 - symbol: Na # 12 coordinates: [ 0.828656789999994, 0.136304389999999, 0.500000000000000 ] mass: 22.989769 - symbol: H # 13 coordinates: [ 0.663802839999994, 0.651503299999997, 0.220271479999997 ] mass: 1.007940 - symbol: H # 14 coordinates: [ 0.336197160000006, 0.348496700000003, 0.220271479999997 ] mass: 1.007940 - symbol: H # 15 coordinates: [ 0.348496700000003, 0.663802839999994, 0.720271479999997 ] mass: 1.007940 - symbol: H # 16 coordinates: [ 0.651503299999997, 0.336197160000006, 0.720271479999997 ] mass: 1.007940 - symbol: H # 17 coordinates: [ 0.336197160000006, 0.348496700000003, 0.779728520000003 ] mass: 1.007940 - symbol: H # 18 coordinates: [ 0.663802839999994, 0.651503299999997, 0.779728520000003 ] mass: 1.007940 - symbol: H # 19 coordinates: [ 0.651503299999997, 0.336197160000006, 0.279728520000003 ] mass: 1.007940 - symbol: H # 20 coordinates: [ 0.348496700000003, 0.663802839999994, 0.279728520000003 ] mass: 1.007940 - symbol: H # 21 coordinates: [ 0.832118300000005, 0.556295230000002, 0.148788210000000 ] mass: 1.007940 - symbol: H # 22 coordinates: [ 0.167881699999995, 0.443704769999998, 0.148788210000000 ] mass: 1.007940 - symbol: H # 23 coordinates: [ 0.443704769999998, 0.832118300000005, 0.648788210000000 ] mass: 1.007940 - symbol: H # 24 coordinates: [ 0.556295230000002, 0.167881699999995, 0.648788210000000 ] mass: 1.007940 - symbol: H # 25 coordinates: [ 0.167881699999995, 0.443704769999998, 0.851211790000000 ] mass: 1.007940 - symbol: H # 26 coordinates: [ 0.832118300000005, 0.556295230000002, 0.851211790000000 ] mass: 1.007940 - symbol: H # 27 coordinates: [ 0.556295230000002, 0.167881699999995, 0.351211790000000 ] mass: 1.007940 - symbol: H # 28 coordinates: [ 0.443704769999998, 0.832118300000005, 0.351211790000000 ] mass: 1.007940 - symbol: H # 29 coordinates: [ 0.206723489999997, 0.748152630000004, 0.065529560000000 ] mass: 1.007940 - symbol: H # 30 coordinates: [ 0.793276510000003, 0.251847369999996, 0.065529560000000 ] mass: 1.007940 - symbol: H # 31 coordinates: [ 0.251847369999996, 0.206723489999997, 0.565529560000000 ] mass: 1.007940 - symbol: H # 32 coordinates: [ 0.748152630000004, 0.793276510000003, 0.565529560000000 ] mass: 1.007940 - symbol: H # 33 coordinates: [ 0.793276510000003, 0.251847369999996, 0.934470440000000 ] mass: 1.007940 - symbol: H # 34 coordinates: [ 0.206723489999997, 0.748152630000004, 0.934470440000000 ] mass: 1.007940 - symbol: H # 35 coordinates: [ 0.748152630000004, 0.793276510000003, 0.434470440000000 ] mass: 1.007940 - symbol: H # 36 coordinates: [ 0.251847369999996, 0.206723489999997, 0.434470440000000 ] mass: 1.007940 - symbol: N # 37 coordinates: [ 0.224788030000001, 0.838794509999997, 0.000000000000000 ] mass: 14.006700 - symbol: N # 38 coordinates: [ 0.775211969999999, 0.161205490000003, 0.000000000000000 ] mass: 14.006700 - symbol: N # 39 coordinates: [ 0.161205490000003, 0.224788030000001, 0.500000000000000 ] mass: 14.006700 - symbol: N # 40 coordinates: [ 0.838794509999997, 0.775211969999999, 0.500000000000000 ] mass: 14.006700 - symbol: N # 41 coordinates: [ 0.768824249999996, 0.687186000000003, 0.164814229999998 ] mass: 14.006700 - symbol: N # 42 coordinates: [ 0.231175750000004, 0.312813999999997, 0.164814229999998 ] mass: 14.006700 - symbol: N # 43 coordinates: [ 0.312813999999997, 0.768824249999996, 0.664814229999998 ] mass: 14.006700 - symbol: N # 44 coordinates: [ 0.687186000000003, 0.231175750000004, 0.664814229999998 ] mass: 14.006700 - symbol: N # 45 coordinates: [ 0.231175750000004, 0.312813999999997, 0.835185770000002 ] mass: 14.006700 - symbol: N # 46 coordinates: [ 0.768824249999996, 0.687186000000003, 0.835185770000002 ] mass: 14.006700 - symbol: N # 47 coordinates: [ 0.687186000000003, 0.231175750000004, 0.335185770000002 ] mass: 14.006700 - symbol: N # 48 coordinates: [ 0.312813999999997, 0.768824249999996, 0.335185770000002 ] mass: 14.006700 reciprocal_lattice: # without 2pi - [ 0.143126252312664, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.143126252312664, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.081020181889109 ] # c*unit_cell: lattice: - [ 6.986838430000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.986838430000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.342603739999999 ] # c points: - symbol: K # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 2 - symbol: K # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 3 - symbol: K # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 4 - symbol: K # 5 coordinates: [ 0.500000000000000, 0.000000000000000, 0.150458100000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 6 coordinates: [ 0.000000000000000, 0.500000000000000, 0.650458100000000 ] mass: 39.098300 reduced_to: 6 - symbol: K # 7 coordinates: [ 0.500000000000000, 0.000000000000000, 0.849541900000000 ] mass: 39.098300 reduced_to: 7 - symbol: K # 8 coordinates: [ 0.000000000000000, 0.500000000000000, 0.349541900000000 ] mass: 39.098300 reduced_to: 8 - symbol: Na # 9 coordinates: [ 0.863695610000001, 0.828656789999994, 0.000000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.136304389999999, 0.171343210000006, 0.000000000000000 ] mass: 22.989769 reduced_to: 10 - symbol: Na # 11 coordinates: [ 0.171343210000006, 0.863695610000001, 0.500000000000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 12 coordinates: [ 0.828656789999994, 0.136304389999999, 0.500000000000000 ] mass: 22.989769 reduced_to: 12 - symbol: H # 13 coordinates: [ 0.663802839999994, 0.651503299999997, 0.220271479999997 ] mass: 1.007940 reduced_to: 13 - symbol: H # 14 coordinates: [ 0.336197160000006, 0.348496700000003, 0.220271479999997 ] mass: 1.007940 reduced_to: 14 - symbol: H # 15 coordinates: [ 0.348496700000003, 0.663802839999994, 0.720271479999997 ] mass: 1.007940 reduced_to: 15 - symbol: H # 16 coordinates: [ 0.651503299999997, 0.336197160000006, 0.720271479999997 ] mass: 1.007940 reduced_to: 16 - symbol: H # 17 coordinates: [ 0.336197160000006, 0.348496700000003, 0.779728520000003 ] mass: 1.007940 reduced_to: 17 - symbol: H # 18 coordinates: [ 0.663802839999994, 0.651503299999997, 0.779728520000003 ] mass: 1.007940 reduced_to: 18 - symbol: H # 19 coordinates: [ 0.651503299999997, 0.336197160000006, 0.279728520000003 ] mass: 1.007940 reduced_to: 19 - symbol: H # 20 coordinates: [ 0.348496700000003, 0.663802839999994, 0.279728520000003 ] mass: 1.007940 reduced_to: 20 - symbol: H # 21 coordinates: [ 0.832118300000005, 0.556295230000002, 0.148788210000000 ] mass: 1.007940 reduced_to: 21 - symbol: H # 22 coordinates: [ 0.167881699999995, 0.443704769999998, 0.148788210000000 ] mass: 1.007940 reduced_to: 22 - symbol: H # 23 coordinates: [ 0.443704769999998, 0.832118300000005, 0.648788210000000 ] mass: 1.007940 reduced_to: 23 - symbol: H # 24 coordinates: [ 0.556295230000002, 0.167881699999995, 0.648788210000000 ] mass: 1.007940 reduced_to: 24 - symbol: H # 25 coordinates: [ 0.167881699999995, 0.443704769999998, 0.851211790000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 26 coordinates: [ 0.832118300000005, 0.556295230000002, 0.851211790000000 ] mass: 1.007940 reduced_to: 26 - symbol: H # 27 coordinates: [ 0.556295230000002, 0.167881699999995, 0.351211790000000 ] mass: 1.007940 reduced_to: 27 - symbol: H # 28 coordinates: [ 0.443704769999998, 0.832118300000005, 0.351211790000000 ] mass: 1.007940 reduced_to: 28 - symbol: H # 29 coordinates: [ 0.206723489999997, 0.748152630000004, 0.065529560000000 ] mass: 1.007940 reduced_to: 29 - symbol: H # 30 coordinates: [ 0.793276510000003, 0.251847369999996, 0.065529560000000 ] mass: 1.007940 reduced_to: 30 - symbol: H # 31 coordinates: [ 0.251847369999996, 0.206723489999997, 0.565529560000000 ] mass: 1.007940 reduced_to: 31 - symbol: H # 32 coordinates: [ 0.748152630000004, 0.793276510000003, 0.565529560000000 ] mass: 1.007940 reduced_to: 32 - symbol: H # 33 coordinates: [ 0.793276510000003, 0.251847369999996, 0.934470440000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 34 coordinates: [ 0.206723489999997, 0.748152630000004, 0.934470440000000 ] mass: 1.007940 reduced_to: 34 - symbol: H # 35 coordinates: [ 0.748152630000004, 0.793276510000003, 0.434470440000000 ] mass: 1.007940 reduced_to: 35 - symbol: H # 36 coordinates: [ 0.251847369999996, 0.206723489999997, 0.434470440000000 ] mass: 1.007940 reduced_to: 36 - symbol: N # 37 coordinates: [ 0.224788030000001, 0.838794509999997, 0.000000000000000 ] mass: 14.006700 reduced_to: 37 - symbol: N # 38 coordinates: [ 0.775211969999999, 0.161205490000003, 0.000000000000000 ] mass: 14.006700 reduced_to: 38 - symbol: N # 39 coordinates: [ 0.161205490000003, 0.224788030000001, 0.500000000000000 ] mass: 14.006700 reduced_to: 39 - symbol: N # 40 coordinates: [ 0.838794509999997, 0.775211969999999, 0.500000000000000 ] mass: 14.006700 reduced_to: 40 - symbol: N # 41 coordinates: [ 0.768824249999996, 0.687186000000003, 0.164814229999998 ] mass: 14.006700 reduced_to: 41 - symbol: N # 42 coordinates: [ 0.231175750000004, 0.312813999999997, 0.164814229999998 ] mass: 14.006700 reduced_to: 42 - symbol: N # 43 coordinates: [ 0.312813999999997, 0.768824249999996, 0.664814229999998 ] mass: 14.006700 reduced_to: 43 - symbol: N # 44 coordinates: [ 0.687186000000003, 0.231175750000004, 0.664814229999998 ] mass: 14.006700 reduced_to: 44 - symbol: N # 45 coordinates: [ 0.231175750000004, 0.312813999999997, 0.835185770000002 ] mass: 14.006700 reduced_to: 45 - symbol: N # 46 coordinates: [ 0.768824249999996, 0.687186000000003, 0.835185770000002 ] mass: 14.006700 reduced_to: 46 - symbol: N # 47 coordinates: [ 0.687186000000003, 0.231175750000004, 0.335185770000002 ] mass: 14.006700 reduced_to: 47 - symbol: N # 48 coordinates: [ 0.312813999999997, 0.768824249999996, 0.335185770000002 ] mass: 14.006700 reduced_to: 48supercell: lattice: - [ 6.986838430000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.986838430000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.342603739999999 ] # c points: - symbol: K # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 2 - symbol: K # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 3 - symbol: K # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 4 - symbol: K # 5 coordinates: [ 0.500000000000000, 0.000000000000000, 0.150458100000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 6 coordinates: [ 0.000000000000000, 0.500000000000000, 0.650458100000000 ] mass: 39.098300 reduced_to: 6 - symbol: K # 7 coordinates: [ 0.500000000000000, 0.000000000000000, 0.849541900000000 ] mass: 39.098300 reduced_to: 7 - symbol: K # 8 coordinates: [ 0.000000000000000, 0.500000000000000, 0.349541900000000 ] mass: 39.098300 reduced_to: 8 - symbol: Na # 9 coordinates: [ 0.863695610000001, 0.828656789999994, 0.000000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.136304389999999, 0.171343210000006, 0.000000000000000 ] mass: 22.989769 reduced_to: 10 - symbol: Na # 11 coordinates: [ 0.171343210000006, 0.863695610000001, 0.500000000000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 12 coordinates: [ 0.828656789999994, 0.136304389999999, 0.500000000000000 ] mass: 22.989769 reduced_to: 12 - symbol: H # 13 coordinates: [ 0.663802839999994, 0.651503299999997, 0.220271479999997 ] mass: 1.007940 reduced_to: 13 - symbol: H # 14 coordinates: [ 0.336197160000006, 0.348496700000003, 0.220271479999997 ] mass: 1.007940 reduced_to: 14 - symbol: H # 15 coordinates: [ 0.348496700000003, 0.663802839999994, 0.720271479999997 ] mass: 1.007940 reduced_to: 15 - symbol: H # 16 coordinates: [ 0.651503299999997, 0.336197160000006, 0.720271479999997 ] mass: 1.007940 reduced_to: 16 - symbol: H # 17 coordinates: [ 0.336197160000006, 0.348496700000003, 0.779728520000003 ] mass: 1.007940 reduced_to: 17 - symbol: H # 18 coordinates: [ 0.663802839999994, 0.651503299999997, 0.779728520000003 ] mass: 1.007940 reduced_to: 18 - symbol: H # 19 coordinates: [ 0.651503299999997, 0.336197160000006, 0.279728520000003 ] mass: 1.007940 reduced_to: 19 - symbol: H # 20 coordinates: [ 0.348496700000003, 0.663802839999994, 0.279728520000003 ] mass: 1.007940 reduced_to: 20 - symbol: H # 21 coordinates: [ 0.832118300000005, 0.556295230000002, 0.148788210000000 ] mass: 1.007940 reduced_to: 21 - symbol: H # 22 coordinates: [ 0.167881699999995, 0.443704769999998, 0.148788210000000 ] mass: 1.007940 reduced_to: 22 - symbol: H # 23 coordinates: [ 0.443704769999998, 0.832118300000005, 0.648788210000000 ] mass: 1.007940 reduced_to: 23 - symbol: H # 24 coordinates: [ 0.556295230000002, 0.167881699999995, 0.648788210000000 ] mass: 1.007940 reduced_to: 24 - symbol: H # 25 coordinates: [ 0.167881699999995, 0.443704769999998, 0.851211790000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 26 coordinates: [ 0.832118300000005, 0.556295230000002, 0.851211790000000 ] mass: 1.007940 reduced_to: 26 - symbol: H # 27 coordinates: [ 0.556295230000002, 0.167881699999995, 0.351211790000000 ] mass: 1.007940 reduced_to: 27 - symbol: H # 28 coordinates: [ 0.443704769999998, 0.832118300000005, 0.351211790000000 ] mass: 1.007940 reduced_to: 28 - symbol: H # 29 coordinates: [ 0.206723489999997, 0.748152630000004, 0.065529560000000 ] mass: 1.007940 reduced_to: 29 - symbol: H # 30 coordinates: [ 0.793276510000003, 0.251847369999996, 0.065529560000000 ] mass: 1.007940 reduced_to: 30 - symbol: H # 31 coordinates: [ 0.251847369999996, 0.206723489999997, 0.565529560000000 ] mass: 1.007940 reduced_to: 31 - symbol: H # 32 coordinates: [ 0.748152630000004, 0.793276510000003, 0.565529560000000 ] mass: 1.007940 reduced_to: 32 - symbol: H # 33 coordinates: [ 0.793276510000003, 0.251847369999996, 0.934470440000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 34 coordinates: [ 0.206723489999997, 0.748152630000004, 0.934470440000000 ] mass: 1.007940 reduced_to: 34 - symbol: H # 35 coordinates: [ 0.748152630000004, 0.793276510000003, 0.434470440000000 ] mass: 1.007940 reduced_to: 35 - symbol: H # 36 coordinates: [ 0.251847369999996, 0.206723489999997, 0.434470440000000 ] mass: 1.007940 reduced_to: 36 - symbol: N # 37 coordinates: [ 0.224788030000001, 0.838794509999997, 0.000000000000000 ] mass: 14.006700 reduced_to: 37 - symbol: N # 38 coordinates: [ 0.775211969999999, 0.161205490000003, 0.000000000000000 ] mass: 14.006700 reduced_to: 38 - symbol: N # 39 coordinates: [ 0.161205490000003, 0.224788030000001, 0.500000000000000 ] mass: 14.006700 reduced_to: 39 - symbol: N # 40 coordinates: [ 0.838794509999997, 0.775211969999999, 0.500000000000000 ] mass: 14.006700 reduced_to: 40 - symbol: N # 41 coordinates: [ 0.768824249999996, 0.687186000000003, 0.164814229999998 ] mass: 14.006700 reduced_to: 41 - symbol: N # 42 coordinates: [ 0.231175750000004, 0.312813999999997, 0.164814229999998 ] mass: 14.006700 reduced_to: 42 - symbol: N # 43 coordinates: [ 0.312813999999997, 0.768824249999996, 0.664814229999998 ] mass: 14.006700 reduced_to: 43 - symbol: N # 44 coordinates: [ 0.687186000000003, 0.231175750000004, 0.664814229999998 ] mass: 14.006700 reduced_to: 44 - symbol: N # 45 coordinates: [ 0.231175750000004, 0.312813999999997, 0.835185770000002 ] mass: 14.006700 reduced_to: 45 - symbol: N # 46 coordinates: [ 0.768824249999996, 0.687186000000003, 0.835185770000002 ] mass: 14.006700 reduced_to: 46 - symbol: N # 47 coordinates: [ 0.687186000000003, 0.231175750000004, 0.335185770000002 ] mass: 14.006700 reduced_to: 47 - symbol: N # 48 coordinates: [ 0.312813999999997, 0.768824249999996, 0.335185770000002 ] mass: 14.006700 reduced_to: 48nac: born_effective_charge: - # 1 (K) - [ 1.133993531875000, -0.018381070000000, 0.000000000000000 ] - [ 0.018381070000000, 1.133993531875000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.047026820000000 ] - # 2 (K) - [ 1.133993531875000, -0.018381070000000, 0.000000000000000 ] - [ 0.018381070000000, 1.133993531875000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.047026820000000 ] - # 3 (K) - [ 0.989877531875000, 0.009648550000000, 0.000000000000000 ] - [ -0.010563870000000, 1.041466061875000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.038732100000000 ] - # 4 (K) - [ 1.041466061875000, 0.010563870000000, 0.000000000000000 ] - [ -0.009648550000000, 0.989877531875000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.038732100000000 ] - # 5 (K) - [ 1.101196651875000, -0.054587790000000, 0.000000000000000 ] - [ -0.056439270000000, 1.146775701875000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.057441040000000 ] - # 6 (K) - [ 1.146775701875000, 0.056439270000000, 0.000000000000000 ] - [ 0.054587790000000, 1.101196651875000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.057441040000000 ] - # 7 (K) - [ 1.101196651875000, -0.054587790000000, 0.000000000000000 ] - [ -0.056439270000000, 1.146775701875000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.057441040000000 ] - # 8 (K) - [ 1.146775701875000, 0.056439270000000, 0.000000000000000 ] - [ 0.054587790000000, 1.101196651875000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.057441040000000 ] - # 9 (Na) - [ 0.915241381875000, 0.013279440000000, 0.000000000000000 ] - [ 0.000945720000000, 0.947567431875000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.987110140000000 ] - # 10 (Na) - [ 0.915241381875000, 0.013279440000000, 0.000000000000000 ] - [ 0.000945720000000, 0.947567431875000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.987110140000000 ] - # 11 (Na) - [ 0.947567431875000, -0.000945720000000, 0.000000000000000 ] - [ -0.013279440000000, 0.915241381875000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.987110140000000 ] - # 12 (Na) - [ 0.947567431875000, -0.000945720000000, 0.000000000000000 ] - [ -0.013279440000000, 0.915241381875000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.987110140000000 ] - # 13 (H) - [ 0.050722081875000, -0.134122420000000, 0.181435520000000 ] - [ -0.124247100000000, 0.118027601875000, 0.131097090000000 ] - [ 0.184208290000000, 0.117748180000000, 0.038295750000000 ] - # 14 (H) - [ 0.050722081875000, -0.134122420000000, -0.181435520000000 ] - [ -0.124247100000000, 0.118027601875000, -0.131097090000000 ] - [ -0.184208290000000, -0.117748180000000, 0.038295750000000 ] - # 15 (H) - [ 0.118027601875000, 0.124247100000000, -0.131097090000000 ] - [ 0.134122420000000, 0.050722081875000, 0.181435520000000 ] - [ -0.117748180000000, 0.184208290000000, 0.038295750000000 ] - # 16 (H) - [ 0.118027601875000, 0.124247100000000, 0.131097090000000 ] - [ 0.134122420000000, 0.050722081875000, -0.181435520000000 ] - [ 0.117748180000000, -0.184208290000000, 0.038295750000000 ] - # 17 (H) - [ 0.050722081875000, -0.134122420000000, 0.181435520000000 ] - [ -0.124247100000000, 0.118027601875000, 0.131097090000000 ] - [ 0.184208290000000, 0.117748180000000, 0.038295750000000 ] - # 18 (H) - [ 0.050722081875000, -0.134122420000000, -0.181435520000000 ] - [ -0.124247100000000, 0.118027601875000, -0.131097090000000 ] - [ -0.184208290000000, -0.117748180000000, 0.038295750000000 ] - # 19 (H) - [ 0.118027601875000, 0.124247100000000, -0.131097090000000 ] - [ 0.134122420000000, 0.050722081875000, 0.181435520000000 ] - [ -0.117748180000000, 0.184208290000000, 0.038295750000000 ] - # 20 (H) - [ 0.118027601875000, 0.124247100000000, 0.131097090000000 ] - [ 0.134122420000000, 0.050722081875000, -0.181435520000000 ] - [ 0.117748180000000, -0.184208290000000, 0.038295750000000 ] - # 21 (H) - [ 0.192407681875000, 0.156933520000000, 0.094291280000000 ] - [ 0.153535220000000, -0.231975868125000, -0.020822550000000 ] - [ 0.069090840000000, -0.038906490000000, 0.222953190000000 ] - # 22 (H) - [ 0.192407681875000, 0.156933520000000, -0.094291280000000 ] - [ 0.153535220000000, -0.231975868125000, 0.020822550000000 ] - [ -0.069090840000000, 0.038906490000000, 0.222953190000000 ] - # 23 (H) - [ -0.231975868125000, -0.153535220000000, 0.020822550000000 ] - [ -0.156933520000000, 0.192407681875000, 0.094291280000000 ] - [ 0.038906490000000, 0.069090840000000, 0.222953190000000 ] - # 24 (H) - [ -0.231975868125000, -0.153535220000000, -0.020822550000000 ] - [ -0.156933520000000, 0.192407681875000, -0.094291280000000 ] - [ -0.038906490000000, -0.069090840000000, 0.222953190000000 ] - # 25 (H) - [ 0.192407681875000, 0.156933520000000, 0.094291280000000 ] - [ 0.153535220000000, -0.231975868125000, -0.020822550000000 ] - [ 0.069090840000000, -0.038906490000000, 0.222953190000000 ] - # 26 (H) - [ 0.192407681875000, 0.156933520000000, -0.094291280000000 ] - [ 0.153535220000000, -0.231975868125000, 0.020822550000000 ] - [ -0.069090840000000, 0.038906490000000, 0.222953190000000 ] - # 27 (H) - [ -0.231975868125000, -0.153535220000000, 0.020822550000000 ] - [ -0.156933520000000, 0.192407681875000, 0.094291280000000 ] - [ 0.038906490000000, 0.069090840000000, 0.222953190000000 ] - # 28 (H) - [ -0.231975868125000, -0.153535220000000, -0.020822550000000 ] - [ -0.156933520000000, 0.192407681875000, -0.094291280000000 ] - [ -0.038906490000000, -0.069090840000000, 0.222953190000000 ] - # 29 (H) - [ 0.264901681875000, -0.061014860000000, 0.028319150000000 ] - [ -0.061409420000000, -0.034063438125000, 0.189518600000000 ] - [ 0.051860110000000, 0.209971860000000, 0.011351470000000 ] - # 30 (H) - [ 0.264901681875000, -0.061014860000000, -0.028319150000000 ] - [ -0.061409420000000, -0.034063438125000, -0.189518600000000 ] - [ -0.051860110000000, -0.209971860000000, 0.011351470000000 ] - # 31 (H) - [ -0.034063438125000, 0.061409420000000, -0.189518600000000 ] - [ 0.061014860000000, 0.264901681875000, 0.028319150000000 ] - [ -0.209971860000000, 0.051860110000000, 0.011351470000000 ] - # 32 (H) - [ -0.034063438125000, 0.061409420000000, 0.189518600000000 ] - [ 0.061014860000000, 0.264901681875000, -0.028319150000000 ] - [ 0.209971860000000, -0.051860110000000, 0.011351470000000 ] - # 33 (H) - [ 0.264901681875000, -0.061014860000000, 0.028319150000000 ] - [ -0.061409420000000, -0.034063438125000, 0.189518600000000 ] - [ 0.051860110000000, 0.209971860000000, 0.011351470000000 ] - # 34 (H) - [ 0.264901681875000, -0.061014860000000, -0.028319150000000 ] - [ -0.061409420000000, -0.034063438125000, -0.189518600000000 ] - [ -0.051860110000000, -0.209971860000000, 0.011351470000000 ] - # 35 (H) - [ -0.034063438125000, 0.061409420000000, -0.189518600000000 ] - [ 0.061014860000000, 0.264901681875000, 0.028319150000000 ] - [ -0.209971860000000, 0.051860110000000, 0.011351470000000 ] - # 36 (H) - [ -0.034063438125000, 0.061409420000000, 0.189518600000000 ] - [ 0.061014860000000, 0.264901681875000, -0.028319150000000 ] - [ 0.209971860000000, -0.051860110000000, 0.011351470000000 ] - # 37 (N) - [ -1.494685648125000, 0.142073360000000, 0.000000000000000 ] - [ 0.108998060000000, -0.966783058125000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.084847600000000 ] - # 38 (N) - [ -1.494685648125000, 0.142073360000000, 0.000000000000000 ] - [ 0.108998060000000, -0.966783058125000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.084847600000000 ] - # 39 (N) - [ -0.966783058125000, -0.108998060000000, 0.000000000000000 ] - [ -0.142073360000000, -1.494685648125000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.084847600000000 ] - # 40 (N) - [ -0.966783058125000, -0.108998060000000, 0.000000000000000 ] - [ -0.142073360000000, -1.494685648125000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.084847600000000 ] - # 41 (N) - [ -1.272926808125000, -0.024018860000000, -0.252349510000000 ] - [ -0.010608500000000, -0.986581828125000, -0.084032120000000 ] - [ -0.232611950000000, -0.088522330000000, -1.273891930000000 ] - # 42 (N) - [ -1.272926808125000, -0.024018860000000, 0.252349510000000 ] - [ -0.010608500000000, -0.986581828125000, 0.084032120000000 ] - [ 0.232611950000000, 0.088522330000000, -1.273891930000000 ] - # 43 (N) - [ -0.986581828125000, 0.010608500000000, 0.084032120000000 ] - [ 0.024018860000000, -1.272926808125000, -0.252349510000000 ] - [ 0.088522330000000, -0.232611950000000, -1.273891930000000 ] - # 44 (N) - [ -0.986581828125000, 0.010608500000000, -0.084032120000000 ] - [ 0.024018860000000, -1.272926808125000, 0.252349510000000 ] - [ -0.088522330000000, 0.232611950000000, -1.273891930000000 ] - # 45 (N) - [ -1.272926808125000, -0.024018860000000, -0.252349510000000 ] - [ -0.010608500000000, -0.986581828125000, -0.084032120000000 ] - [ -0.232611950000000, -0.088522330000000, -1.273891930000000 ] - # 46 (N) - [ -1.272926808125000, -0.024018860000000, 0.252349510000000 ] - [ -0.010608500000000, -0.986581828125000, 0.084032120000000 ] - [ 0.232611950000000, 0.088522330000000, -1.273891930000000 ] - # 47 (N) - [ -0.986581828125000, 0.010608500000000, 0.084032120000000 ] - [ 0.024018860000000, -1.272926808125000, -0.252349510000000 ] - [ 0.088522330000000, -0.232611950000000, -1.273891930000000 ] - # 48 (N) - [ -0.986581828125000, 0.010608500000000, -0.084032120000000 ] - [ 0.024018860000000, -1.272926808125000, 0.252349510000000 ] - [ -0.088522330000000, 0.232611950000000, -1.273891930000000 ] dielectric_constant: - [ 2.707683860000000, -0.000000030000000, 0.000000000000000 ] - [ 0.000000030000000, 2.707683860000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.641155070000000 ] unit_conversion_factor: 14.399652dataset: displacements: - # 1 - [ -0.0269537779866845, 0.0023924646685921, -0.0129526045664207 ] - [ -0.0113136001748411, -0.0277586883235473, -0.0012073415589620 ] - [ -0.0168776453839883, 0.0211641066029038, -0.0129315767790808 ] - [ -0.0180341278961276, -0.0211493030628278, -0.0112905806308964 ] - [ 0.0021295635893138, -0.0195876838524270, -0.0226227230946329 ] - [ 0.0171214776023032, 0.0017842578141819, -0.0245697258585919 ] - [ -0.0185936543128232, -0.0229130118585557, -0.0054101669904835 ] - [ 0.0002293444113168, -0.0076112681992414, -0.0290175119116063 ] - [ 0.0134768251227217, 0.0267680562499380, -0.0013588043316593 ] - [ 0.0278862779587864, 0.0106470047683438, 0.0029994651303472 ] - [ 0.0065742054327049, 0.0013673447371972, -0.0292388472977006 ] - [ -0.0115016160978974, 0.0179887285664225, 0.0210741185272400 ] - [ 0.0246048300107131, -0.0079243863534972, 0.0152251910025595 ] - [ 0.0196762409774145, -0.0184618998778474, 0.0131150216888519 ] - [ -0.0241839563137308, 0.0139286932090251, 0.0110058058543852 ] - [ 0.0241809093949299, 0.0137218909747238, -0.0112691316840288 ] - [ -0.0292769261462676, 0.0000569054505075, -0.0065466294530617 ] - [ 0.0146019205064498, 0.0220216066006933, 0.0142067857113290 ] - [ 0.0087209502139176, -0.0270707054774847, -0.0095457808647406 ] - [ 0.0051807412149262, -0.0222077731330417, 0.0194929405923097 ] - [ -0.0187028321450894, -0.0166431588241235, -0.0165290451662403 ] - [ 0.0087862328008397, 0.0205883342258834, 0.0199730470127311 ] - [ -0.0018397467789584, 0.0053571822567487, -0.0294604129308686 ] - [ -0.0183518508776593, -0.0177761999312021, 0.0157231130941072 ] - [ 0.0095232807843803, -0.0139469875481719, -0.0247949321723813 ] - [ 0.0276069312370168, -0.0101787490080931, 0.0058523855225770 ] - [ 0.0106385024682885, 0.0278203523899374, 0.0035847256703858 ] - [ 0.0204588118475036, -0.0038580881126614, -0.0215998188395965 ] - [ -0.0207870282937913, 0.0185694360034791, -0.0110939398423560 ] - [ 0.0069221197692630, -0.0291116553990183, 0.0021437765342462 ] - [ -0.0035756450096928, 0.0107370574249513, -0.0277836347625353 ] - [ 0.0292359524145000, 0.0065272110341265, 0.0016292951031252 ] - [ 0.0073777140916561, -0.0208093106674659, -0.0203111280909424 ] - [ 0.0050443778091270, 0.0124849861564850, 0.0268081960077728 ] - [ 0.0107150766832814, 0.0129985367848487, 0.0248238831193738 ] - [ 0.0025681627623624, -0.0099809503761055, -0.0281741933267970 ] - [ 0.0239626091845374, 0.0080706103291988, 0.0161449252083543 ] - [ -0.0245089118671949, 0.0000521562004938, 0.0173005930192241 ] - [ 0.0185862853933758, 0.0058727623584333, 0.0228048384681267 ] - [ 0.0213370543145676, -0.0130105380529412, 0.0165968675583726 ] - [ -0.0032960720104952, 0.0106904055536097, -0.0278361480525051 ] - [ -0.0089784400503496, -0.0247920902705739, 0.0143087341955183 ] - [ 0.0290990884119394, -0.0001781059974687, 0.0072946097803652 ] - [ 0.0158774598314143, 0.0050509745184489, 0.0249478240677580 ] - [ -0.0171834780472808, 0.0102506022502448, 0.0223529245448083 ] - [ -0.0256392305652184, 0.0086345642647713, 0.0129643417102877 ] - [ -0.0241852194031331, -0.0171715191062927, -0.0044960086748737 ] - [ 0.0162979344007007, -0.0237612814700315, 0.0083533728021915 ] - # 2 - [ 0.0176623087708534, 0.0235664647432913, 0.0057152942519386 ] - [ -0.0087346995048589, 0.0195390690955066, -0.0210221265204269 ] - [ -0.0087863597068977, -0.0179525614977601, 0.0223719784277150 ] - [ 0.0238698233214174, -0.0172837687509968, -0.0056127419650633 ] - [ 0.0026421594476507, -0.0036492489100680, -0.0296597703269185 ] - [ -0.0066107794427373, -0.0020658204736848, 0.0291895525990034 ] - [ -0.0116684038254934, -0.0275606406972506, -0.0020638402366142 ] - [ 0.0220779713058943, 0.0158603064130888, 0.0126891238270828 ] - [ -0.0255860897134950, 0.0042822914910558, 0.0150669835321678 ] - [ -0.0187482321401863, -0.0206566904029361, -0.0110365272262127 ] - [ 0.0249511109140897, 0.0064230296425735, 0.0153683686305157 ] - [ 0.0266928104881101, 0.0043047199983545, 0.0129985866147674 ] - [ 0.0284929365485910, 0.0009340576677218, -0.0093423820897744 ] - [ -0.0012134977585946, -0.0067299851342404, -0.0292101818426861 ] - [ 0.0276247214311070, 0.0014290946309639, -0.0116117377850813 ] - [ 0.0212526916187581, 0.0138294967213659, -0.0160333439865706 ] - [ -0.0069689792233816, -0.0290903793499527, -0.0022766549716467 ] - [ 0.0224936973081286, -0.0158268693749782, -0.0119809760536304 ] - [ 0.0099345450336586, -0.0282726499361866, -0.0014007428600778 ] - [ -0.0100003446471613, 0.0060853869068455, 0.0276217518114254 ] - [ 0.0130346063471321, -0.0245389557149784, 0.0113109986205301 ] - [ 0.0243124727605533, -0.0019916989938688, 0.0174624397890208 ] - [ -0.0151961562542385, -0.0118115603072038, -0.0230122549570019 ] - [ -0.0186590948139015, 0.0178848470839042, 0.0152305753506293 ] - [ 0.0178375138378700, -0.0129469845953895, 0.0203518719033543 ] - [ -0.0148675384397044, -0.0162778013226348, -0.0203467315518916 ] - [ -0.0236610610057013, -0.0122863219837707, 0.0137550166919416 ] - [ -0.0063935544413352, 0.0156828677624388, -0.0247622721160951 ] - [ -0.0228409887858514, 0.0061918902738173, 0.0184377256222566 ] - [ 0.0186216388760700, -0.0094177732523168, -0.0215531926297981 ] - [ -0.0296708142711142, -0.0005082360493989, -0.0044027805540522 ] - [ -0.0295140202467990, -0.0004620081614419, 0.0053580926951947 ] - [ 0.0267360830600621, 0.0078353272531018, -0.0111260734062948 ] - [ -0.0073302669420155, 0.0028635313106474, -0.0289493933441054 ] - [ 0.0202686031793229, -0.0155700915149110, -0.0157084682695812 ] - [ -0.0062722201254361, -0.0044162485704143, -0.0290026895866985 ] - [ -0.0069831737015256, 0.0286858674608123, -0.0053250627296803 ] - [ 0.0107101457911898, -0.0279044397398104, 0.0025758532448005 ] - [ 0.0178667152780713, 0.0096836577758925, 0.0220682409188347 ] - [ 0.0211143009351232, -0.0211183618415265, 0.0028637543804269 ] - [ 0.0070290807137768, -0.0242980596858430, -0.0161306019671438 ] - [ 0.0035793386681850, -0.0235347323184328, 0.0182566346679269 ] - [ -0.0181718606926938, -0.0215695465618452, -0.0102243894723217 ] - [ 0.0210870682612726, -0.0088977209298855, 0.0193950023046739 ] - [ 0.0253326379023875, 0.0135301821430003, -0.0086713106324107 ] - [ -0.0141328370320933, -0.0016208535840875, -0.0264127952152596 ] - [ -0.0144500046470861, 0.0135647923287416, -0.0225209630073251 ] - [ -0.0228363422589669, -0.0074172974060773, -0.0179856935207159 ] - # 3 - [ 0.0251158605729779, 0.0125404895687186, -0.0105796818976562 ] - [ -0.0272751560138567, -0.0117503852137337, 0.0042419702672987 ] - [ 0.0108656871963250, 0.0196303468503363, -0.0199144752450852 ] - [ 0.0225738046554365, 0.0167678841447786, 0.0104528180260384 ] - [ -0.0225324995931203, -0.0139587102686243, 0.0140513654042103 ] - [ 0.0042156020689924, 0.0158566705931910, -0.0251156265479271 ] - [ -0.0254070177836103, 0.0152802899144363, -0.0045821596953932 ] - [ -0.0276121815747009, 0.0032705515591851, -0.0112636992673126 ] - [ 0.0200082574685173, -0.0133078271285998, -0.0179602719965157 ] - [ 0.0275018989380179, 0.0118770097065636, -0.0016069210413836 ] - [ 0.0102919320285002, -0.0268929978123689, -0.0084168167251435 ] - [ 0.0020083572584341, 0.0262621452701109, 0.0143619715545633 ] - [ -0.0124308118959967, 0.0267764756017438, -0.0053380960983823 ] - [ 0.0255898120399036, -0.0072241353668342, 0.0138914861682997 ] - 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