Pnnm (58)¶

Date page updated: 2018-4-17
Space group type: Pnnm (58) / -P 2 2n
Number of formula units (Z): 6
Phonon raw data: mp-531265-20180417.tar.lzma
Link to Materials Project: https://www.materialsproject.org/materials/mp-531265/

Phonon band structure¶

Phonon DOS¶

Thermal properties at constant volume¶

Imaginary modes are excluded if they exist.

POSCAR.yaml¶

POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.

lattice:
- [     7.3241853099999998,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,    10.3932678799999998,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    10.1123054400000001 ] # c
points:
- symbol: B  # 1
  coordinates: [  0.2630869600000000,  0.5045907600000000,  0.7554149999999999 ]
  mass: 10.811000
- symbol: B  # 2
  coordinates: [  0.7394725100000000,  0.2611369800000000,  0.0000000000000000 ]
  mass: 10.811000
- symbol: B  # 3
  coordinates: [  0.7369130400000000,  0.4954092400000000,  0.7554149999999999 ]
  mass: 10.811000
- symbol: B  # 4
  coordinates: [  0.7630869600000000,  0.9954092400000000,  0.7445850000000001 ]
  mass: 10.811000
- symbol: B  # 5
  coordinates: [  0.2605274900000000,  0.7388630200000000,  0.0000000000000000 ]
  mass: 10.811000
- symbol: B  # 6
  coordinates: [  0.2369130400000000,  0.0045907600000000,  0.7445850000000001 ]
  mass: 10.811000
- symbol: B  # 7
  coordinates: [  0.7369130400000000,  0.4954092400000000,  0.2445850000000000 ]
  mass: 10.811000
- symbol: B  # 8
  coordinates: [  0.2394725100000000,  0.2388630200000000,  0.5000000000000000 ]
  mass: 10.811000
- symbol: B  # 9
  coordinates: [  0.2630869600000000,  0.5045907600000000,  0.2445850000000000 ]
  mass: 10.811000
- symbol: B  # 10
  coordinates: [  0.2369130400000000,  0.0045907600000000,  0.2554150000000000 ]
  mass: 10.811000
- symbol: B  # 11
  coordinates: [  0.7605274900000000,  0.7611369800000000,  0.5000000000000000 ]
  mass: 10.811000
- symbol: B  # 12
  coordinates: [  0.7630869600000000,  0.9954092400000000,  0.2554150000000000 ]
  mass: 10.811000
- symbol: Ca # 13
  coordinates: [  0.2455050500000000,  0.2422144600000000,  0.0000000000000000 ]
  mass: 40.078000
- symbol: Ca # 14
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.0000000000000000 ]
  mass: 40.078000
- symbol: Ca # 15
  coordinates: [  0.7544949500000000,  0.7577855400000000,  0.0000000000000000 ]
  mass: 40.078000
- symbol: Ca # 16
  coordinates: [  0.9884936900000000,  0.2607188500000000,  0.7468597600000000 ]
  mass: 40.078000
- symbol: Ca # 17
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.0000000000000000 ]
  mass: 40.078000
- symbol: Ca # 18
  coordinates: [  0.5115063100000000,  0.7607188499999999,  0.7531402400000000 ]
  mass: 40.078000
- symbol: Ca # 19
  coordinates: [  0.4884936900000000,  0.2392811500000000,  0.7531402400000000 ]
  mass: 40.078000
- symbol: Ca # 20
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 40.078000
- symbol: Ca # 21
  coordinates: [  0.7455050500000000,  0.2577855400000000,  0.5000000000000000 ]
  mass: 40.078000
- symbol: Ca # 22
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.5000000000000000 ]
  mass: 40.078000
- symbol: Ca # 23
  coordinates: [  0.0115063100000000,  0.7392811500000001,  0.7468597600000000 ]
  mass: 40.078000
- symbol: Ca # 24
  coordinates: [  0.2544949500000000,  0.7422144600000000,  0.5000000000000000 ]
  mass: 40.078000
- symbol: Ca # 25
  coordinates: [  0.4884936900000000,  0.2392811500000000,  0.2468597600000000 ]
  mass: 40.078000
- symbol: Ca # 26
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 40.078000
- symbol: Ca # 27
  coordinates: [  0.0115063100000000,  0.7392811500000001,  0.2531402400000000 ]
  mass: 40.078000
- symbol: Ca # 28
  coordinates: [  0.9884936900000000,  0.2607188500000000,  0.2531402400000000 ]
  mass: 40.078000
- symbol: Ca # 29
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 40.078000
- symbol: Ca # 30
  coordinates: [  0.5115063100000000,  0.7607188499999999,  0.2468597600000000 ]
  mass: 40.078000
- symbol: N  # 31
  coordinates: [  0.2319843100000000,  0.4073377900000000,  0.8400635600000000 ]
  mass: 14.006700
- symbol: N  # 32
  coordinates: [  0.9228218800000000,  0.2553097500000000,  0.0000000000000000 ]
  mass: 14.006700
- symbol: N  # 33
  coordinates: [  0.7965922700000000,  0.8956988600000000,  0.8241511300000000 ]
  mass: 14.006700
- symbol: N  # 34
  coordinates: [  0.4424230600000000,  0.7276170700000000,  0.0000000000000000 ]
  mass: 14.006700
- symbol: N  # 35
  coordinates: [  0.7680156900000000,  0.5926622100000000,  0.8400635600000000 ]
  mass: 14.006700
- symbol: N  # 36
  coordinates: [  0.7034077300000000,  0.3956988600000000,  0.6758488700000000 ]
  mass: 14.006700
- symbol: N  # 37
  coordinates: [  0.2034077300000000,  0.1043011400000000,  0.8241511300000000 ]
  mass: 14.006700
- symbol: N  # 38
  coordinates: [  0.2680156900000000,  0.9073377900000000,  0.6599364400000000 ]
  mass: 14.006700
- symbol: N  # 39
  coordinates: [  0.2965922700000000,  0.6043011400000000,  0.6758488700000000 ]
  mass: 14.006700
- symbol: N  # 40
  coordinates: [  0.4228218800000000,  0.2446902500000000,  0.5000000000000000 ]
  mass: 14.006700
- symbol: N  # 41
  coordinates: [  0.7034077300000000,  0.3956988600000000,  0.3241511300000000 ]
  mass: 14.006700
- symbol: N  # 42
  coordinates: [  0.0575769400000000,  0.2276170700000000,  0.5000000000000000 ]
  mass: 14.006700
- symbol: N  # 43
  coordinates: [  0.7319843100000000,  0.0926622100000000,  0.6599364400000000 ]
  mass: 14.006700
- symbol: N  # 44
  coordinates: [  0.2680156900000000,  0.9073377900000000,  0.3400635600000000 ]
  mass: 14.006700
- symbol: N  # 45
  coordinates: [  0.9424230600000000,  0.7723829300000000,  0.5000000000000000 ]
  mass: 14.006700
- symbol: N  # 46
  coordinates: [  0.2965922700000000,  0.6043011400000000,  0.3241511300000000 ]
  mass: 14.006700
- symbol: N  # 47
  coordinates: [  0.2319843100000000,  0.4073377900000000,  0.1599364400000000 ]
  mass: 14.006700
- symbol: N  # 48
  coordinates: [  0.5771781200000000,  0.7553097500000000,  0.5000000000000000 ]
  mass: 14.006700
- symbol: N  # 49
  coordinates: [  0.7319843100000000,  0.0926622100000000,  0.3400635600000000 ]
  mass: 14.006700
- symbol: N  # 50
  coordinates: [  0.7965922700000000,  0.8956988600000000,  0.1758488700000000 ]
  mass: 14.006700
- symbol: N  # 51
  coordinates: [  0.7680156900000000,  0.5926622100000000,  0.1599364400000000 ]
  mass: 14.006700
- symbol: N  # 52
  coordinates: [  0.5575769400000000,  0.2723829300000000,  0.0000000000000000 ]
  mass: 14.006700
- symbol: N  # 53
  coordinates: [  0.2034077300000000,  0.1043011400000000,  0.1758488700000000 ]
  mass: 14.006700
- symbol: N  # 54
  coordinates: [  0.0771781200000000,  0.7446902500000000,  0.0000000000000000 ]
  mass: 14.006700
poscar_order:
- 1
- 2
- 3
- 4
- 5
- 6
- 7
- 8
- 9
- 10
- 11
- 12
- 13
- 14
- 15
- 16
- 17
- 18
- 19
- 20
- 21
- 22
- 23
- 24
- 25
- 26
- 27
- 28
- 29
- 30
- 31
- 32
- 33
- 34
- 35
- 36
- 37
- 38
- 39
- 40
- 41
- 42
- 43
- 44
- 45
- 46
- 47
- 48
- 49
- 50
- 51
- 52
- 53
- 54

Citation¶

The initial crystal structure used to perform phonon calculation is obtained from the Materials Project. The phonon band structure paths are determined using SeeK-path. More details about how to obtain the crystal structure, how to determine the band structure paths, and those citations are found at References and citations.

License¶

The contents of this web page are licensed under a Creative Commons 4.0 Attribution International License.