# Fileset [phonopy_training_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/8de03980-9236-43a9-b7ab-a9a8f8503d68/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 Si3N4 / P31c (159) / materials id 2245](https://mdr.nims.go.jp/datasets/ff166e9e-0b5f-4451-ad6e-404cf3bccb23) ## Fulltext phonopy: version: "2.24.2" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "P31c" number: 159 Hall_symbol: "P 3 -2c"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, 2 ]primitive_cell: lattice: - [ 7.773541872634778, 0.000000000000000, 0.000000000000000 ] # a - [ -3.886770936317389, 6.732084739083775, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.634628870000000 ] # c points: - symbol: N # 1 coordinates: [ 0.610536369999994, 0.954769369999999, 0.433107669999994 ] mass: 14.006700 - symbol: N # 2 coordinates: [ 0.045230630000001, 0.655766999999996, 0.433107669999994 ] mass: 14.006700 - symbol: N # 3 coordinates: [ 0.344233000000004, 0.389463630000006, 0.433107669999994 ] mass: 14.006700 - symbol: N # 4 coordinates: [ 0.954769369999999, 0.610536369999994, 0.933107669999994 ] mass: 14.006700 - symbol: N # 5 coordinates: [ 0.655766999999996, 0.045230630000001, 0.933107669999994 ] mass: 14.006700 - symbol: N # 6 coordinates: [ 0.389463630000006, 0.344233000000004, 0.933107669999994 ] mass: 14.006700 - symbol: N # 7 coordinates: [ 0.319084529999991, 0.004012480000001, 0.699282080000009 ] mass: 14.006700 - symbol: N # 8 coordinates: [ 0.995987519999999, 0.315072049999990, 0.699282080000009 ] mass: 14.006700 - symbol: N # 9 coordinates: [ 0.684927950000010, 0.680915470000010, 0.699282080000009 ] mass: 14.006700 - symbol: N # 10 coordinates: [ 0.004012480000001, 0.319084529999991, 0.199282080000009 ] mass: 14.006700 - symbol: N # 11 coordinates: [ 0.315072049999990, 0.995987519999999, 0.199282080000009 ] mass: 14.006700 - symbol: N # 12 coordinates: [ 0.680915470000010, 0.684927950000010, 0.199282080000009 ] mass: 14.006700 - symbol: N # 13 coordinates: [ 0.666666666666667, 0.333333333333333, 0.604019269999996 ] mass: 14.006700 - symbol: N # 14 coordinates: [ 0.333333333333333, 0.666666666666667, 0.104019269999996 ] mass: 14.006700 - symbol: N # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.453826030000002 ] mass: 14.006700 - symbol: N # 16 coordinates: [ 0.000000000000000, 0.000000000000000, 0.953826030000002 ] mass: 14.006700 - symbol: Si # 17 coordinates: [ 0.511709090000002, 0.429236540000001, 0.660366269999997 ] mass: 28.085500 - symbol: Si # 18 coordinates: [ 0.570763459999999, 0.082472550000001, 0.660366269999997 ] mass: 28.085500 - symbol: Si # 19 coordinates: [ 0.917527449999999, 0.488290909999998, 0.660366269999997 ] mass: 28.085500 - symbol: Si # 20 coordinates: [ 0.429236540000001, 0.511709090000002, 0.160366269999997 ] mass: 28.085500 - symbol: Si # 21 coordinates: [ 0.082472550000001, 0.570763459999999, 0.160366269999997 ] mass: 28.085500 - symbol: Si # 22 coordinates: [ 0.488290909999998, 0.917527449999999, 0.160366269999997 ] mass: 28.085500 - symbol: Si # 23 coordinates: [ 0.167511469999999, 0.914084559999998, 0.452995539999993 ] mass: 28.085500 - symbol: Si # 24 coordinates: [ 0.085915440000002, 0.253426910000001, 0.452995539999993 ] mass: 28.085500 - symbol: Si # 25 coordinates: [ 0.746573089999999, 0.832488530000001, 0.452995539999993 ] mass: 28.085500 - symbol: Si # 26 coordinates: [ 0.914084559999998, 0.167511469999999, 0.952995539999993 ] mass: 28.085500 - symbol: Si # 27 coordinates: [ 0.253426910000001, 0.085915440000002, 0.952995539999993 ] mass: 28.085500 - symbol: Si # 28 coordinates: [ 0.832488530000001, 0.746573089999999, 0.952995539999993 ] mass: 28.085500 reciprocal_lattice: # without 2pi - [ 0.128641488832819, 0.074271198206582, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.148542396413165, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.177473977980026 ] # c*unit_cell: lattice: - [ 7.773541872634778, 0.000000000000000, 0.000000000000000 ] # a - [ -3.886770936317389, 6.732084739083775, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.634628870000000 ] # c points: - symbol: N # 1 coordinates: [ 0.610536369999994, 0.954769369999999, 0.433107669999994 ] mass: 14.006700 reduced_to: 1 - symbol: N # 2 coordinates: [ 0.045230630000001, 0.655766999999996, 0.433107669999994 ] mass: 14.006700 reduced_to: 2 - symbol: N # 3 coordinates: [ 0.344233000000004, 0.389463630000006, 0.433107669999994 ] mass: 14.006700 reduced_to: 3 - symbol: N # 4 coordinates: [ 0.954769369999999, 0.610536369999994, 0.933107669999994 ] mass: 14.006700 reduced_to: 4 - symbol: N # 5 coordinates: [ 0.655766999999996, 0.045230630000001, 0.933107669999994 ] mass: 14.006700 reduced_to: 5 - symbol: N # 6 coordinates: [ 0.389463630000006, 0.344233000000004, 0.933107669999994 ] mass: 14.006700 reduced_to: 6 - symbol: N # 7 coordinates: [ 0.319084529999991, 0.004012480000001, 0.699282080000009 ] mass: 14.006700 reduced_to: 7 - symbol: N # 8 coordinates: [ 0.995987519999999, 0.315072049999990, 0.699282080000009 ] mass: 14.006700 reduced_to: 8 - symbol: N # 9 coordinates: [ 0.684927950000010, 0.680915470000010, 0.699282080000009 ] mass: 14.006700 reduced_to: 9 - symbol: N # 10 coordinates: [ 0.004012480000001, 0.319084529999991, 0.199282080000009 ] mass: 14.006700 reduced_to: 10 - symbol: N # 11 coordinates: [ 0.315072049999990, 0.995987519999999, 0.199282080000009 ] mass: 14.006700 reduced_to: 11 - symbol: N # 12 coordinates: [ 0.680915470000010, 0.684927950000010, 0.199282080000009 ] mass: 14.006700 reduced_to: 12 - symbol: N # 13 coordinates: [ 0.666666666666667, 0.333333333333333, 0.604019269999996 ] mass: 14.006700 reduced_to: 13 - symbol: N # 14 coordinates: [ 0.333333333333333, 0.666666666666667, 0.104019269999996 ] mass: 14.006700 reduced_to: 14 - symbol: N # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.453826030000002 ] mass: 14.006700 reduced_to: 15 - symbol: N # 16 coordinates: [ 0.000000000000000, 0.000000000000000, 0.953826030000002 ] mass: 14.006700 reduced_to: 16 - symbol: Si # 17 coordinates: [ 0.511709090000002, 0.429236540000001, 0.660366269999997 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 18 coordinates: [ 0.570763459999999, 0.082472550000001, 0.660366269999997 ] mass: 28.085500 reduced_to: 18 - symbol: Si # 19 coordinates: [ 0.917527449999999, 0.488290909999998, 0.660366269999997 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 20 coordinates: [ 0.429236540000001, 0.511709090000002, 0.160366269999997 ] mass: 28.085500 reduced_to: 20 - symbol: Si # 21 coordinates: [ 0.082472550000001, 0.570763459999999, 0.160366269999997 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 22 coordinates: [ 0.488290909999998, 0.917527449999999, 0.160366269999997 ] mass: 28.085500 reduced_to: 22 - symbol: Si # 23 coordinates: [ 0.167511469999999, 0.914084559999998, 0.452995539999993 ] mass: 28.085500 reduced_to: 23 - symbol: Si # 24 coordinates: [ 0.085915440000002, 0.253426910000001, 0.452995539999993 ] mass: 28.085500 reduced_to: 24 - symbol: Si # 25 coordinates: [ 0.746573089999999, 0.832488530000001, 0.452995539999993 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 26 coordinates: [ 0.914084559999998, 0.167511469999999, 0.952995539999993 ] mass: 28.085500 reduced_to: 26 - symbol: Si # 27 coordinates: [ 0.253426910000001, 0.085915440000002, 0.952995539999993 ] mass: 28.085500 reduced_to: 27 - symbol: Si # 28 coordinates: [ 0.832488530000001, 0.746573089999999, 0.952995539999993 ] mass: 28.085500 reduced_to: 28supercell: lattice: - [ 7.773541872634778, 0.000000000000000, 0.000000000000000 ] # a - [ -3.886770936317389, 6.732084739083775, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.269257740000000 ] # c points: - symbol: N # 1 coordinates: [ 0.610536369999994, 0.954769369999999, 0.216553834999997 ] mass: 14.006700 reduced_to: 1 - symbol: N # 2 coordinates: [ 0.610536369999994, 0.954769369999999, 0.716553834999997 ] mass: 14.006700 reduced_to: 1 - symbol: N # 3 coordinates: [ 0.045230630000001, 0.655766999999996, 0.216553834999997 ] mass: 14.006700 reduced_to: 3 - symbol: N # 4 coordinates: [ 0.045230630000001, 0.655766999999996, 0.716553834999997 ] mass: 14.006700 reduced_to: 3 - symbol: N # 5 coordinates: [ 0.344233000000004, 0.389463630000006, 0.216553834999997 ] mass: 14.006700 reduced_to: 5 - symbol: N # 6 coordinates: [ 0.344233000000004, 0.389463630000006, 0.716553834999997 ] mass: 14.006700 reduced_to: 5 - symbol: N # 7 coordinates: [ 0.954769369999999, 0.610536369999994, 0.466553834999997 ] mass: 14.006700 reduced_to: 7 - symbol: N # 8 coordinates: [ 0.954769369999999, 0.610536369999994, 0.966553834999997 ] mass: 14.006700 reduced_to: 7 - symbol: N # 9 coordinates: [ 0.655766999999996, 0.045230630000001, 0.466553834999997 ] mass: 14.006700 reduced_to: 9 - symbol: N # 10 coordinates: [ 0.655766999999996, 0.045230630000001, 0.966553834999997 ] mass: 14.006700 reduced_to: 9 - symbol: N # 11 coordinates: [ 0.389463630000006, 0.344233000000004, 0.466553834999997 ] mass: 14.006700 reduced_to: 11 - symbol: N # 12 coordinates: [ 0.389463630000006, 0.344233000000004, 0.966553834999997 ] mass: 14.006700 reduced_to: 11 - symbol: N # 13 coordinates: [ 0.319084529999991, 0.004012480000001, 0.349641040000005 ] mass: 14.006700 reduced_to: 13 - symbol: N # 14 coordinates: [ 0.319084529999991, 0.004012480000001, 0.849641040000005 ] mass: 14.006700 reduced_to: 13 - symbol: N # 15 coordinates: [ 0.995987519999999, 0.315072049999990, 0.349641040000005 ] mass: 14.006700 reduced_to: 15 - symbol: N # 16 coordinates: [ 0.995987519999999, 0.315072049999990, 0.849641040000005 ] mass: 14.006700 reduced_to: 15 - symbol: N # 17 coordinates: [ 0.684927950000010, 0.680915470000010, 0.349641040000005 ] mass: 14.006700 reduced_to: 17 - symbol: N # 18 coordinates: [ 0.684927950000010, 0.680915470000010, 0.849641040000005 ] mass: 14.006700 reduced_to: 17 - symbol: N # 19 coordinates: [ 0.004012480000001, 0.319084529999991, 0.099641040000004 ] mass: 14.006700 reduced_to: 19 - symbol: N # 20 coordinates: [ 0.004012480000001, 0.319084529999991, 0.599641040000005 ] mass: 14.006700 reduced_to: 19 - symbol: N # 21 coordinates: [ 0.315072049999990, 0.995987519999999, 0.099641040000004 ] mass: 14.006700 reduced_to: 21 - symbol: N # 22 coordinates: [ 0.315072049999990, 0.995987519999999, 0.599641040000005 ] mass: 14.006700 reduced_to: 21 - symbol: N # 23 coordinates: [ 0.680915470000010, 0.684927950000010, 0.099641040000004 ] mass: 14.006700 reduced_to: 23 - symbol: N # 24 coordinates: [ 0.680915470000010, 0.684927950000010, 0.599641040000005 ] mass: 14.006700 reduced_to: 23 - symbol: N # 25 coordinates: [ 0.666666666666667, 0.333333333333333, 0.302009634999998 ] mass: 14.006700 reduced_to: 25 - symbol: N # 26 coordinates: [ 0.666666666666667, 0.333333333333333, 0.802009634999998 ] mass: 14.006700 reduced_to: 25 - symbol: N # 27 coordinates: [ 0.333333333333333, 0.666666666666667, 0.052009634999998 ] mass: 14.006700 reduced_to: 27 - symbol: N # 28 coordinates: [ 0.333333333333333, 0.666666666666667, 0.552009634999998 ] mass: 14.006700 reduced_to: 27 - symbol: N # 29 coordinates: [ 0.000000000000000, 0.000000000000000, 0.226913015000001 ] mass: 14.006700 reduced_to: 29 - symbol: N # 30 coordinates: [ 0.000000000000000, 0.000000000000000, 0.726913015000001 ] mass: 14.006700 reduced_to: 29 - symbol: N # 31 coordinates: [ 0.000000000000000, 0.000000000000000, 0.476913015000001 ] mass: 14.006700 reduced_to: 31 - symbol: N # 32 coordinates: [ 0.000000000000000, 0.000000000000000, 0.976913015000001 ] mass: 14.006700 reduced_to: 31 - symbol: Si # 33 coordinates: [ 0.511709090000002, 0.429236540000001, 0.330183134999999 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 34 coordinates: [ 0.511709090000002, 0.429236540000001, 0.830183134999999 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 35 coordinates: [ 0.570763459999999, 0.082472550000001, 0.330183134999999 ] mass: 28.085500 reduced_to: 35 - symbol: Si # 36 coordinates: [ 0.570763459999999, 0.082472550000001, 0.830183134999999 ] mass: 28.085500 reduced_to: 35 - symbol: Si # 37 coordinates: [ 0.917527449999999, 0.488290909999998, 0.330183134999999 ] mass: 28.085500 reduced_to: 37 - symbol: Si # 38 coordinates: [ 0.917527449999999, 0.488290909999998, 0.830183134999999 ] mass: 28.085500 reduced_to: 37 - symbol: Si # 39 coordinates: [ 0.429236540000001, 0.511709090000002, 0.080183134999999 ] mass: 28.085500 reduced_to: 39 - symbol: Si # 40 coordinates: [ 0.429236540000001, 0.511709090000002, 0.580183134999999 ] mass: 28.085500 reduced_to: 39 - symbol: Si # 41 coordinates: [ 0.082472550000001, 0.570763459999999, 0.080183134999999 ] mass: 28.085500 reduced_to: 41 - symbol: Si # 42 coordinates: [ 0.082472550000001, 0.570763459999999, 0.580183134999999 ] mass: 28.085500 reduced_to: 41 - symbol: Si # 43 coordinates: [ 0.488290909999998, 0.917527449999999, 0.080183134999999 ] mass: 28.085500 reduced_to: 43 - symbol: Si # 44 coordinates: [ 0.488290909999998, 0.917527449999999, 0.580183134999999 ] mass: 28.085500 reduced_to: 43 - symbol: Si # 45 coordinates: [ 0.167511469999999, 0.914084559999998, 0.226497769999996 ] mass: 28.085500 reduced_to: 45 - symbol: Si # 46 coordinates: [ 0.167511469999999, 0.914084559999998, 0.726497769999996 ] mass: 28.085500 reduced_to: 45 - symbol: Si # 47 coordinates: [ 0.085915440000002, 0.253426910000001, 0.226497769999996 ] mass: 28.085500 reduced_to: 47 - symbol: Si # 48 coordinates: [ 0.085915440000002, 0.253426910000001, 0.726497769999996 ] mass: 28.085500 reduced_to: 47 - symbol: Si # 49 coordinates: [ 0.746573089999999, 0.832488530000001, 0.226497769999996 ] mass: 28.085500 reduced_to: 49 - symbol: Si # 50 coordinates: [ 0.746573089999999, 0.832488530000001, 0.726497769999996 ] mass: 28.085500 reduced_to: 49 - symbol: Si # 51 coordinates: [ 0.914084559999998, 0.167511469999999, 0.476497769999996 ] mass: 28.085500 reduced_to: 51 - symbol: Si # 52 coordinates: [ 0.914084559999998, 0.167511469999999, 0.976497769999996 ] mass: 28.085500 reduced_to: 51 - symbol: Si # 53 coordinates: [ 0.253426910000001, 0.085915440000002, 0.476497769999996 ] mass: 28.085500 reduced_to: 53 - symbol: Si # 54 coordinates: [ 0.253426910000001, 0.085915440000002, 0.976497769999996 ] mass: 28.085500 reduced_to: 53 - symbol: Si # 55 coordinates: [ 0.832488530000001, 0.746573089999999, 0.476497769999996 ] mass: 28.085500 reduced_to: 55 - symbol: Si # 56 coordinates: [ 0.832488530000001, 0.746573089999999, 0.976497769999996 ] mass: 28.085500 reduced_to: 55nac: born_effective_charge: - # 1 (N) - [ -2.752499246777117, 0.522786940418746, -0.154962670659181 ] - [ 0.482977230418747, -2.019815448937167, -0.560223352883016 ] - [ -0.073279657097408, -0.512164496649459, -2.727509887142857 ] - # 2 (N) - [ -1.767477737316425, 0.085725203225956, 0.562648990719576 ] - [ 0.045915493225956, -3.004836958397861, 0.145910067012376 ] - [ 0.480187293563606, 0.192620203697762, -2.727509887142857 ] - # 3 (N) - [ -2.638495059477886, -0.548797578644702, -0.407686320060395 ] - [ -0.588607288644703, -2.133819636236400, 0.414313285870641 ] - [ -0.406907636466198, 0.319544292951697, -2.727509887142857 ] - # 4 (N) - [ -2.638495059477886, 0.548797578644702, -0.407686320060395 ] - [ 0.588607288644703, -2.133819636236399, -0.414313285870641 ] - [ -0.406907636466198, -0.319544292951697, -2.727509887142857 ] - # 5 (N) - [ -2.752499246777117, -0.522786940418746, -0.154962670659181 ] - [ -0.482977230418747, -2.019815448937167, 0.560223352883016 ] - [ -0.073279657097408, 0.512164496649459, -2.727509887142857 ] - # 6 (N) - [ -1.767477737316425, -0.085725203225956, 0.562648990719576 ] - [ -0.045915493225956, -3.004836958397861, -0.145910067012376 ] - [ 0.480187293563606, -0.192620203697762, -2.727509887142857 ] - # 7 (N) - [ -2.781610278442852, -0.210933628055980, 0.069008808530682 ] - [ -0.308321848055980, -1.960242457271434, -0.462900851358703 ] - [ 0.047255507104276, -0.421761701995720, -2.816361807142857 ] - # 8 (N) - [ -2.390428629247859, 0.534170678520751, 0.366379492444739 ] - [ 0.436782458520751, -2.351424106466427, 0.291213806951818 ] - [ 0.341628594719518, 0.251805320618879, -2.816361807142857 ] - # 9 (N) - [ -1.940740195880718, -0.177154720464771, -0.435388300975421 ] - [ -0.274542940464771, -2.801112539833567, 0.171687044406884 ] - [ -0.388884101823794, 0.169956381376841, -2.816361807142857 ] - # 10 (N) - [ -1.940740195880717, 0.177154720464771, -0.435388300975421 ] - [ 0.274542940464771, -2.801112539833567, -0.171687044406884 ] - [ -0.388884101823794, -0.169956381376841, -2.816361807142857 ] - # 11 (N) - [ -2.781610278442852, 0.210933628055980, 0.069008808530682 ] - [ 0.308321848055980, -1.960242457271434, 0.462900851358703 ] - [ 0.047255507104276, 0.421761701995720, -2.816361807142857 ] - # 12 (N) - [ -2.390428629247859, -0.534170678520751, 0.366379492444739 ] - [ -0.436782458520751, -2.351424106466427, -0.291213806951818 ] - [ 0.341628594719518, -0.251805320618879, -2.816361807142857 ] - # 13 (N) - [ -2.923247717857142, -0.068025460000000, -0.000000000000000 ] - [ 0.068025460000000, -2.923247717857142, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, -1.514600867142857 ] - # 14 (N) - [ -2.923247717857142, 0.068025460000000, -0.000000000000000 ] - [ -0.068025460000000, -2.923247717857143, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, -1.514600867142857 ] - # 15 (N) - [ -2.881300327857143, 0.079442180000000, -0.000000000000000 ] - [ -0.079442180000000, -2.881300327857143, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, -1.710354857142857 ] - # 16 (N) - [ -2.881300327857143, -0.079442180000000, -0.000000000000000 ] - [ 0.079442180000000, -2.881300327857143, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, -1.710354857142857 ] - # 17 (Si) - [ 3.399507049243903, 0.330254250634680, 0.095358640167238 ] - [ 0.175964870634680, 3.357552065041812, -0.073871148552715 ] - [ 0.260482391744472, -0.163662260115023, 3.246612702857143 ] - # 18 (Si) - [ 3.587240120542686, -0.067577131384533, 0.016294971169766 ] - [ -0.221866511384533, 3.169818993743030, 0.119518579131525 ] - [ 0.011494479028151, 0.307415498546754, 3.246612702857143 ] - # 19 (Si) - [ 3.148841501641984, -0.031243049250147, -0.111653611337004 ] - [ -0.185532429250148, 3.608217612643731, -0.045647430578810 ] - [ -0.271976870772623, -0.143753238431731, 3.246612702857143 ] - # 20 (Si) - [ 3.148841501641984, 0.031243049250147, -0.111653611337004 ] - [ 0.185532429250148, 3.608217612643732, 0.045647430578810 ] - [ -0.271976870772623, 0.143753238431731, 3.246612702857143 ] - # 21 (Si) - [ 3.399507049243903, -0.330254250634680, 0.095358640167238 ] - [ -0.175964870634680, 3.357552065041812, 0.073871148552715 ] - [ 0.260482391744472, 0.163662260115023, 3.246612702857143 ] - # 22 (Si) - [ 3.587240120542686, 0.067577131384533, 0.016294971169766 ] - [ 0.221866511384533, 3.169818993743029, -0.119518579131525 ] - [ 0.011494479028151, -0.307415498546754, 3.246612702857143 ] - # 23 (Si) - [ 3.266440323699396, -0.042821299184712, -0.006853462618964 ] - [ 0.014411980815288, 3.360366690586319, 0.486840810543291 ] - [ -0.026832649104613, 0.130938370144265, 3.372244232857143 ] - # 24 (Si) - [ 3.324583503158528, 0.019156999496982, -0.418189778220014 ] - [ 0.076390279496982, 3.302223511127187, -0.249355678003556 ] - [ -0.099979630322757, -0.088706940847561, 3.372244232857143 ] - # 25 (Si) - [ 3.349186694570649, -0.062185620312270, 0.425043240838979 ] - [ -0.004952340312270, 3.277620319715067, -0.237485132539735 ] - [ 0.126812279427369, -0.042231429296704, 3.372244232857143 ] - # 26 (Si) - [ 3.349186694570649, 0.062185620312270, 0.425043240838979 ] - [ 0.004952340312270, 3.277620319715067, 0.237485132539735 ] - [ 0.126812279427369, 0.042231429296704, 3.372244232857143 ] - # 27 (Si) - [ 3.266440323699396, 0.042821299184712, -0.006853462618964 ] - [ -0.014411980815288, 3.360366690586319, -0.486840810543291 ] - [ -0.026832649104613, -0.130938370144265, 3.372244232857143 ] - # 28 (Si) - [ 3.324583503158528, -0.019156999496982, -0.418189778220014 ] - [ -0.076390279496982, 3.302223511127187, 0.249355678003556 ] - [ -0.099979630322757, 0.088706940847561, 3.372244232857143 ] dielectric_constant: - [ 4.337287000000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.337287000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.279987870000000 ] unit_conversion_factor: 14.399652dataset: displacements: - # 1 - [ 0.0212387287964104, 0.0175419585640856, 0.0118825960483571 ] - [ 0.0273563750105095, 0.0122941916733138, 0.0006939721782565 ] - [ 0.0138044245099793, -0.0254278779470075, 0.0079284857987118 ] - [ -0.0021094464787077, 0.0049350999757154, 0.0295160130062168 ] - [ 0.0257181284093060, -0.0149385224371887, -0.0039266294090550 ] - [ 0.0207358699902148, -0.0142302442077007, -0.0163561561969220 ] - [ 0.0285609583097521, 0.0078475164434936, -0.0047632075430006 ] - [ -0.0033474270583313, -0.0161708901147469, -0.0250458987657846 ] - [ 0.0111841450124077, 0.0167956601108625, -0.0221995653511914 ] - [ -0.0121403211347653, -0.0116544168951121, -0.0248352002121927 ] - [ 0.0051632167268813, -0.0286165706683066, 0.0073778774872635 ] - [ 0.0229678877407807, 0.0156153679959142, 0.0113417994638891 ] - [ 0.0019254289172469, -0.0267697987472878, -0.0134041261749633 ] - [ 0.0218372767243601, -0.0126489951705778, -0.0162214754704503 ] - [ 0.0088186287359902, 0.0223250637773061, 0.0179950914017123 ] - [ -0.0237266468958587, 0.0171895603542109, 0.0064471111288840 ] - [ 0.0103840930186752, -0.0101289177419222, -0.0262597722297219 ] - [ 0.0029387679996407, -0.0010093817271729, 0.0298386459339752 ] - [ 0.0223503100811048, 0.0193952967245473, 0.0049280933681526 ] - [ 0.0298336054361197, 0.0002484666167770, -0.0031455128393121 ] - [ 0.0122209133835252, -0.0090046434514756, -0.0258759670811387 ] - [ 0.0032775090058688, 0.0210425001895858, 0.0211298632387370 ] - [ -0.0178603371383121, 0.0061779729031050, -0.0232989486482615 ] - [ -0.0232576974849244, -0.0146256448329592, 0.0120486522449557 ] - [ -0.0288214000077424, -0.0043951728500578, -0.0070717294357052 ] - [ -0.0040311720438613, -0.0057756286428489, 0.0291614774271245 ] - [ -0.0244673496222074, -0.0091534314026674, 0.0147500337633963 ] - [ 0.0003313743314499, 0.0014268114401511, -0.0299642186643789 ] - [ 0.0269638218370347, -0.0128253409789543, -0.0029091133897127 ] - [ -0.0074167169857365, 0.0290483739609268, -0.0010882460106230 ] - [ -0.0111873645713366, -0.0168037798377965, -0.0221917970680805 ] - [ -0.0176545966046285, 0.0103471765012232, -0.0219374373430530 ] - [ 0.0229607249801345, -0.0192678639259999, -0.0012468071686426 ] - [ 0.0234771861224289, -0.0170636085010725, 0.0075930887453628 ] - [ 0.0269635136837887, 0.0127148315272111, -0.0033618431044260 ] - [ -0.0270205870520301, -0.0001905231572598, -0.0130327117780688 ] - [ 0.0181224140020438, -0.0225762555665746, 0.0078670703143698 ] - [ -0.0087141316003633, 0.0006644805126750, -0.0286988218590907 ] - [ -0.0168926262968065, 0.0074676678299812, -0.0236404973293183 ] - [ -0.0105752532268036, -0.0243019423350104, 0.0140563017161274 ] - [ -0.0011754724133328, -0.0298558090964354, -0.0026923832941650 ] - [ 0.0213159056476077, 0.0188258376533498, -0.0095509163472414 ] - [ 0.0288069190004485, -0.0077482080812766, 0.0031822459412876 ] - [ -0.0168609957332221, 0.0175029436913757, 0.0175884560158302 ] - [ 0.0187036895859552, 0.0104308021988239, 0.0210088162770120 ] - [ -0.0067839870759943, -0.0236699805988236, 0.0171379560567781 ] - [ 0.0109793029773031, -0.0268332983411066, -0.0077090210967249 ] - [ -0.0280396160072037, 0.0102065345632055, 0.0030994493670092 ] - [ -0.0254991792610769, 0.0127476387118287, -0.0093428884336780 ] - [ -0.0097053256399113, 0.0075565816391284, 0.0273624693358342 ] - [ 0.0239266669544609, 0.0179359385691047, 0.0024117869092454 ] - [ -0.0230217449933372, 0.0187850131569343, 0.0041379388776975 ] - [ 0.0182180545368583, -0.0211166409484727, -0.0110539569361086 ] - [ 0.0154301525512164, -0.0228008726711257, -0.0119176590688483 ] - [ 0.0293428221381522, -0.0001540702666303, -0.0062430001859449 ] - [ 0.0135431200227206, 0.0266744136596841, 0.0022493456742438 ] - # 2 - [ -0.0215107351476047, 0.0143271009726586, -0.0152322831883092 ] - [ -0.0053473943997638, -0.0172625539801690, 0.0239459725886239 ] - [ -0.0147041870263364, -0.0230185738812081, 0.0124069392023127 ] - [ -0.0027224276197267, 0.0283872086904678, 0.0093142241018336 ] - [ 0.0238048926482744, -0.0030252221774970, -0.0180048636979266 ] - [ -0.0229517356279869, -0.0190476230860223, -0.0032258156233460 ] - [ 0.0059818393966455, 0.0140688610314509, 0.0258124920670295 ] - [ 0.0121789303783500, -0.0095875775733751, 0.0256856382267176 ] - [ 0.0026170283863454, 0.0181721482793945, -0.0237260234623664 ] - [ 0.0133531050535557, -0.0193493811907090, 0.0186358802573247 ] - [ 0.0264719606132612, -0.0122719621360913, 0.0069738258237706 ] - [ -0.0093111896192858, -0.0037834576918742, -0.0282663615587062 ] - [ -0.0019721565611006, 0.0281682953792645, -0.0101320152943536 ] - [ -0.0209668771992996, -0.0186576114544908, -0.0105963953929034 ] - [ -0.0224403500826465, -0.0196587330460622, 0.0031567234899379 ] - [ 0.0002593315283878, 0.0004227418852746, -0.0299959003274917 ] - [ 0.0099971210708585, -0.0251008926624666, -0.0130385105683866 ] - [ 0.0287570804743321, 0.0049542736733187, 0.0069631526597260 ] - [ -0.0125225417511487, 0.0243147100047800, 0.0123280503517058 ] - [ 0.0132970895816461, -0.0253748289014124, -0.0089053616929197 ] - [ -0.0159107509802390, -0.0178026493635904, 0.0181635260586120 ] - [ -0.0076678741594318, 0.0284205487710374, -0.0057858545979139 ] - [ -0.0186700716720359, 0.0230826943470166, -0.0043148169652082 ] - [ -0.0197849006588320, 0.0120845459901046, 0.0190399961694638 ] - [ 0.0166035650530903, 0.0231333888476419, -0.0094428781603702 ] - [ 0.0068421634067036, 0.0143264189442207, 0.0254546365157831 ] - [ -0.0253417589683009, -0.0143840227923368, -0.0071340830316219 ] - [ 0.0186641084761322, 0.0117757668675182, -0.0203219676575136 ] - [ 0.0095884808784478, 0.0040566661303150, -0.0281354668408185 ] - [ -0.0115708730731439, -0.0204118171063254, -0.0186941867633528 ] - [ 0.0261820285514866, -0.0128531601015143, 0.0070212289760397 ] - [ 0.0126049313494509, 0.0048295332565521, 0.0267916276885054 ] - [ -0.0135014525459564, -0.0160977401767534, -0.0214143302568870 ] - [ 0.0126516169053958, 0.0261460937650286, -0.0075045566497587 ] - [ 0.0020613595054530, 0.0039921192903882, 0.0296616550543052 ] - [ -0.0207845867063302, -0.0199635675446988, 0.0083340822131348 ] - [ -0.0102582499299182, -0.0204786603858700, 0.0193750555399342 ] - [ -0.0166736959090493, 0.0101863794628476, -0.0227645676034364 ] - [ 0.0183356135410096, 0.0208757409050249, -0.0113140937657867 ] - [ -0.0168218316697388, 0.0171239340070664, -0.0179943564318540 ] - [ 0.0013087448754041, -0.0103949417643401, -0.0281110720636386 ] - [ -0.0089185775050247, 0.0140393770140611, 0.0249670756866703 ] - [ -0.0201984356875651, 0.0175510667955791, -0.0135640425431513 ] - [ -0.0159561577130949, 0.0092460475193788, -0.0236624520349061 ] - [ -0.0130483580088849, -0.0202191378443357, 0.0179144304431853 ] - [ 0.0071327506984267, -0.0149826476840137, 0.0249928817036134 ] - [ 0.0218000567537773, 0.0070010645509516, -0.0193840816312122 ] - [ -0.0067143720051431, 0.0278692469201122, 0.0088443363053632 ] - [ 0.0208079310305356, 0.0206286902520528, -0.0064410515223319 ] - [ -0.0178859235534210, -0.0232249382143016, 0.0063793403720960 ] - [ 0.0199961080964160, -0.0131423237772605, -0.0180951647334336 ] - [ 0.0168006961764593, -0.0196485558364843, -0.0152207378772141 ] - [ 0.0228136304919036, 0.0077603059201432, -0.0178694128556223 ] - [ 0.0192854651357966, -0.0039847240674599, 0.0226316771053800 ] - [ -0.0078776827867332, -0.0286164778987620, 0.0043634053881431 ] - [ -0.0078982639249529, -0.0286505294143509, -0.0040944586026971 ] - # 3 - [ 0.0165112245091054, -0.0235363274361789, 0.0085685912510101 ] - [ -0.0176830329955281, 0.0130080384207943, 0.0204475250463768 ] - [ -0.0159608749741511, 0.0202025196527355, 0.0153983333429419 ] - [ 0.0239394197064887, 0.0157740256505904, 0.0088365320624720 ] - [ -0.0107927465987066, -0.0176502777835419, -0.0217251999995377 ] - [ -0.0130782450638791, 0.0265003547599050, -0.0051663046414533 ] - [ 0.0286033593240303, 0.0084258282351007, 0.0032944277094798 ] - [ 0.0086782900408591, -0.0159178462925592, -0.0239020804821083 ] - [ 0.0117369522950693, 0.0039855400864501, 0.0273195794448335 ] - [ -0.0237239527816419, -0.0024448513855337, 0.0181988122172047 ] - [ -0.0203575289694862, -0.0214518272476149, -0.0050388611803679 ] - [ -0.0013531854999921, -0.0046615585435407, 0.0296047084253122 ] - [ -0.0286409249955728, 0.0023131885109206, 0.0086224459587126 ] - [ 0.0031254400349982, -0.0297377013878789, -0.0024291440371000 ] - [ -0.0017588288300354, -0.0022849613923634, -0.0298611030034399 ] - [ -0.0011933731921442, 0.0085817121430830, 0.0287215960057503 ] - [ 0.0108829254473804, 0.0181444170112799, -0.0212683347967709 ] - [ 0.0251539397107901, -0.0142234309499412, -0.0080606035157544 ] - [ -0.0079021854991614, 0.0081279451275061, -0.0277757443165992 ] - [ -0.0033483359056283, -0.0297678584629966, -0.0016319464421610 ] - [ -0.0264247858521896, 0.0095088162192807, -0.0105505026787289 ] - [ -0.0261739573838614, -0.0118749579621077, -0.0085970534641806 ] - [ 0.0263431091885280, -0.0110615852845621, 0.0091477827517737 ] - [ 0.0219695155832205, -0.0074859488726536, -0.0190079182057017 ] - [ -0.0263974235807331, 0.0141538614843995, -0.0016864855112900 ] - [ 0.0079668814110962, -0.0289207087811553, 0.0003484310220624 ] - [ 0.0201640565640645, 0.0209721777843391, 0.0073197391936655 ] - [ 0.0230531371720678, -0.0179040335544306, 0.0069280912961396 ] - [ 0.0108877149925666, 0.0225855612654254, -0.0164727072628137 ] - [ -0.0008365562538974, -0.0270691491537770, 0.0129058644702569 ] - [ -0.0056403329398796, 0.0275678930783206, -0.0104018227032378 ] - [ -0.0024943329502609, 0.0290514206581010, 0.0070564340058775 ] - [ -0.0230320525436589, 0.0148686231926403, -0.0121839484561212 ] - [ 0.0057840938788187, -0.0209249015963907, -0.0207048967923624 ] - [ 0.0158617292512769, -0.0158414035578715, 0.0199362854733735 ] - [ 0.0041041160281555, 0.0294246092846976, 0.0041651650711978 ] - [ 0.0194639902401066, -0.0042406480953716, 0.0224314508595466 ] - [ 0.0100960172799499, 0.0246928760870548, -0.0137234217902210 ] - [ 0.0107490139795374, 0.0127638516234746, 0.0249307599202599 ] - [ -0.0186522999680851, -0.0119696633231209, 0.0202192696661306 ] - [ -0.0176260154416415, 0.0239996111596147, -0.0036527036340650 ] - [ -0.0237188391956628, -0.0045680401462144, 0.0177918429746011 ] - [ 0.0069115750417928, 0.0187472241380040, 0.0223779292509630 ] - [ 0.0220981367778801, -0.0202890868422699, 0.0001590787633087 ] - [ 0.0043754712752814, 0.0172975201258473, -0.0241174428291039 ] - [ -0.0013464279957497, -0.0122296032474380, 0.0273609929655799 ] - [ -0.0111868675866712, 0.0270007778442088, -0.0067684554667937 ] - [ -0.0173556335577049, -0.0136148659649915, 0.0203326685057811 ] - [ -0.0030985853927793, 0.0075933943260636, -0.0288572197408648 ] - [ 0.0000853469133018, -0.0020307989124595, -0.0299310636577042 ] - [ -0.0067018566882451, 0.0243534551059216, 0.0161862392585211 ] - [ -0.0206368121732807, 0.0182235479114471, 0.0119173942136663 ] - [ -0.0288257092152788, 0.0068070968863320, 0.0047688489403922 ] - [ -0.0058215583165875, -0.0014561737318027, -0.0293936900852782 ] - [ 0.0100201722992848, 0.0041641570733410, 0.0279688387846401 ] - [ -0.0121305781690703, -0.0222551525273655, -0.0160485905695102 ] - # 4 - [ -0.0035814486611019, 0.0060655533814731, 0.0291613149165875 ] - [ -0.0243493247137924, 0.0142816024865441, 0.0101560925753282 ] - [ -0.0192795057194399, 0.0119072271232334, -0.0196600763337740 ] - [ 0.0008761517470218, 0.0299853417580919, -0.0003341223827035 ] - 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[ -0.7029763200000000, 0.5707729100000000, 1.0386546900000000 ] - [ 0.1267477800000000, 0.8932598200000000, -1.3852166200000000 ] - # 52 - [ 1.0210191000000000, -0.6548801500000000, 0.1654532600000000 ] - [ -0.0486397600000000, -0.5968516100000000, -0.8048037900000000 ] - [ -0.1769358800000000, 0.6621311500000000, 0.3445900400000000 ] - [ -0.0805636900000000, 0.4952149500000000, -0.2168236300000000 ] - [ -0.3690900100000000, 0.0253463000000000, -0.8726846400000000 ] - [ -0.1046965100000000, -0.0751288500000000, 0.3899477100000000 ] - [ -1.2143883199999999, 0.3108741200000000, -0.8674332400000000 ] - [ 1.0895191000000000, -0.2015247900000000, 0.6346983600000000 ] - [ -0.4721431300000000, -0.5657233800000000, -0.2051849800000000 ] - [ 0.2001437600000000, 0.1365650000000000, 0.7138990800000000 ] - [ -0.0514358900000000, -0.3108840100000000, 0.4743286000000000 ] - [ -0.2261361600000000, 1.6551736900000000, 0.3060352300000000 ] - [ -0.6378520900000000, 0.2223095000000000, 0.7989902100000000 ] - 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[ 0.0405670400000000, 0.0192951100000000, -0.2515243400000000 ] - [ -0.0624893500000000, -0.6537844100000000, 0.2034859000000000 ] - [ -0.2385359800000000, -0.2798989700000000, -0.4158807600000000 ] - [ -0.1918559700000000, -0.6679763100000000, 0.3726786900000000 ] - [ 0.4062619800000000, 0.8203555000000000, 1.1431902199999999 ] - [ 0.5364806300000000, 0.2921339900000000, 0.8692816500000000 ] - [ -0.2833459700000000, 0.4769762100000000, -0.4592596900000000 ] - [ 0.3525479800000000, -0.4716540500000000, 0.0053270800000000 ] - [ 0.7802518200000000, 0.5599759399999999, 0.4059554400000000 ] - [ 0.7921884500000000, 0.7244518400000000, -0.5108897700000000 ] - [ 1.0093403200000000, -0.5227374699999999, -0.6295886000000001 ] - [ 0.3538987600000000, -0.4180415400000000, -1.2000784700000000 ] - [ -0.8648439700000000, -0.2975807800000000, -0.4606359900000000 ] - [ 0.5597043500000001, -0.7977655700000000, 0.7445056999999999 ] - [ 0.6314806500000000, 1.1289119699999999, -0.4780401500000000 ] - [ 0.1056045700000000, 0.7461214300000000, 0.6432734000000000 ] - [ 0.2780717600000000, -0.4750466100000000, 1.1965267500000001 ] - [ -0.0384748700000000, -0.6149675900000000, 1.6183789800000001 ] - [ -1.3226548000000000, 0.1713814500000000, -0.0022035200000000 ] - [ -1.1091380600000000, -0.4237543300000000, -0.5947304400000000 ] - [ -0.9994868100000001, 0.6503174000000000, -0.2954192100000000 ] - [ 0.4144213300000000, 1.6220234800000000, -0.3801064300000000 ] - [ 0.3101533300000000, 0.5278911199999999, 0.9033981100000000 ] - [ 0.1414024100000000, -0.6979461700000000, 0.5587300900000000 ] - [ 0.1751016600000000, -0.1432727900000000, -0.7732374300000000 ] - [ 0.6874852299999999, -1.1063177500000001, -0.3590525600000000 ] - [ 1.5620424900000001, 0.4363281800000000, 0.5605018599999999 ] - [ -0.4831861700000000, 0.7748694800000000, -1.3970010700000002 ] - # 53 - [ -1.0473497200000002, 0.7143454300000001, 0.4547934700000000 ] - [ 0.9111401700000000, -0.6781449800000000, -0.7542546600000000 ] - [ 0.1995942500000000, -0.9501322500000000, -0.6118046899999999 ] - 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[ 0.3078813400000000, 0.0489384900000000, 1.1760231200000000 ] - [ -0.1777399800000000, 0.8432543800000001, -0.1560991600000000 ] - # 87 - [ 0.3326040900000000, -0.3662202300000000, 0.2367273100000000 ] - [ -0.7717233999999999, 0.1306277400000000, -1.0570626299999999 ] - [ -0.3807687200000000, -0.2712165000000000, 1.5374410299999999 ] - [ 0.3536145700000000, 0.0345985000000000, -0.5581334699999999 ] - [ -0.3193936200000000, -0.2525811400000000, 0.1545664800000000 ] - [ -0.1751255900000000, -0.4851651100000000, 0.9781081900000000 ] - [ -0.4772531000000000, -0.1782614700000000, -0.9414480400000000 ] - [ -0.5206208800000000, 0.0632415000000000, -0.1531876400000000 ] - [ -0.6252917800000000, -0.7460300500000000, 0.6913730200000000 ] - [ -0.4739495000000000, -0.6309043400000000, 0.7538071300000000 ] - [ -0.2942598300000000, -0.9064188400000001, 0.1574525000000000 ] - [ 0.2877055500000000, 0.2208282100000000, -0.7920316800000000 ] - [ 1.2718048600000000, 0.2186140900000000, 0.7657214400000001 ] - 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[ -0.0315208500000000, -0.5667050000000000, -0.1708755600000000 ] - [ 0.8623048500000000, 0.9756258200000001, -0.4851056600000000 ] - # 142 - [ 0.3846169800000000, -0.5071074799999999, -0.7432901100000000 ] - [ -0.0947881300000000, 0.0253491300000000, -0.7485970199999999 ] - [ 0.2949039000000000, -1.3931070500000000, -0.6537949700000000 ] - [ -0.0014982800000000, 0.4410493000000000, 0.9923845500000000 ] - [ -0.2706934200000000, 0.6416719599999999, -1.5233152900000000 ] - [ -1.2121448600000000, -0.7721491600000000, -0.4645453700000000 ] - [ -0.2945915900000000, 0.1690958100000000, -0.1327064400000000 ] - [ 1.5486357900000001, -0.6194127100000000, 0.4196537700000000 ] - [ -0.7940008199999999, -0.5262666399999999, 1.1210453499999999 ] - [ 0.3867912700000000, 0.1529107800000000, 0.5344103700000000 ] - [ 0.3173847600000000, -0.8195914500000000, -0.6643277900000000 ] - [ 0.1585187500000000, -1.1783706100000000, -0.8690785600000001 ] - [ 0.6992964400000000, 0.1929216000000000, -0.5723197799999999 ] - 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