Pbca (61)¶

Date page updated: 2018-4-17
Space group type: Pbca (61) / -P 2ac 2ab
Number of formula units (Z): 8
Phonon raw data: mp-14439-20180417.tar.lzma
Link to Materials Project: https://www.materialsproject.org/materials/mp-14439/
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:
- [     6.8808754499999996,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,    20.7916181199999990,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    11.8839508899999995 ] # c
points:
- symbol: O  # 1
  coordinates: [  0.8075369700000000,  0.4540498900000000,  0.8664267100000000 ]
  mass: 15.999400
- symbol: O  # 2
  coordinates: [  0.3075369700000000,  0.0459501100000000,  0.1335732900000000 ]
  mass: 15.999400
- symbol: O  # 3
  coordinates: [  0.6924630300000000,  0.5459501100000000,  0.3664267100000000 ]
  mass: 15.999400
- symbol: O  # 4
  coordinates: [  0.1924630300000000,  0.9540498900000000,  0.6335732900000000 ]
  mass: 15.999400
- symbol: O  # 5
  coordinates: [  0.1924630300000000,  0.5459501100000000,  0.1335732900000000 ]
  mass: 15.999400
- symbol: O  # 6
  coordinates: [  0.6924630300000000,  0.9540498900000000,  0.8664267100000000 ]
  mass: 15.999400
- symbol: O  # 7
  coordinates: [  0.3075369700000000,  0.4540498900000000,  0.6335732900000000 ]
  mass: 15.999400
- symbol: O  # 8
  coordinates: [  0.8075369700000000,  0.0459501100000000,  0.3664267100000000 ]
  mass: 15.999400
- symbol: O  # 9
  coordinates: [  0.8603246700000000,  0.3797950100000000,  0.5495422000000000 ]
  mass: 15.999400
- symbol: O  # 10
  coordinates: [  0.3603246700000000,  0.1202049900000000,  0.4504578000000000 ]
  mass: 15.999400
- symbol: O  # 11
  coordinates: [  0.6396753300000000,  0.6202049900000000,  0.0495422000000000 ]
  mass: 15.999400
- symbol: O  # 12
  coordinates: [  0.1396753300000000,  0.8797950100000000,  0.9504578000000000 ]
  mass: 15.999400
- symbol: O  # 13
  coordinates: [  0.1396753300000000,  0.6202049900000000,  0.4504578000000000 ]
  mass: 15.999400
- symbol: O  # 14
  coordinates: [  0.6396753300000000,  0.8797950100000000,  0.5495422000000000 ]
  mass: 15.999400
- symbol: O  # 15
  coordinates: [  0.3603246700000000,  0.3797950100000000,  0.9504578000000000 ]
  mass: 15.999400
- symbol: O  # 16
  coordinates: [  0.8603246700000000,  0.1202049900000000,  0.0495422000000000 ]
  mass: 15.999400
- symbol: O  # 17
  coordinates: [  0.7586460400000000,  0.1246478900000000,  0.6399982400000001 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.2586460400000000,  0.3753521100000000,  0.3600017600000000 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.7413539600000000,  0.8753521100000000,  0.1399982400000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.2413539600000000,  0.6246478900000000,  0.8600017599999999 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.2413539600000000,  0.8753521100000000,  0.3600017600000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.7413539600000000,  0.6246478900000000,  0.6399982400000001 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.2586460400000000,  0.1246478900000000,  0.8600017599999999 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.7586460400000000,  0.3753521100000000,  0.1399982400000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.7335318700000000,  0.7874139600000000,  0.8765754900000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.2335318700000000,  0.7125860400000000,  0.1234245100000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.7664681300000000,  0.2125860400000000,  0.3765754900000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.2664681300000000,  0.2874139600000000,  0.6234245100000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.2664681300000000,  0.2125860400000000,  0.1234245100000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.7664681300000000,  0.2874139600000000,  0.8765754900000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.2335318700000000,  0.7874139600000000,  0.6234245100000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.7335318700000000,  0.7125860400000000,  0.3765754900000000 ]
  mass: 15.999400
- symbol: K  # 33
  coordinates: [  0.9273654600000000,  0.8600145400000000,  0.7012061500000000 ]
  mass: 39.098300
- symbol: K  # 34
  coordinates: [  0.4273654600000000,  0.6399854600000000,  0.2987938500000000 ]
  mass: 39.098300
- symbol: K  # 35
  coordinates: [  0.5726345400000000,  0.1399854600000000,  0.2012061500000000 ]
  mass: 39.098300
- symbol: K  # 36
  coordinates: [  0.0726345400000000,  0.3600145400000000,  0.7987938500000000 ]
  mass: 39.098300
- symbol: K  # 37
  coordinates: [  0.0726345400000000,  0.1399854600000000,  0.2987938500000000 ]
  mass: 39.098300
- symbol: K  # 38
  coordinates: [  0.5726345400000000,  0.3600145400000000,  0.7012061500000000 ]
  mass: 39.098300
- symbol: K  # 39
  coordinates: [  0.4273654600000000,  0.8600145400000000,  0.7987938500000000 ]
  mass: 39.098300
- symbol: K  # 40
  coordinates: [  0.9273654600000000,  0.6399854600000000,  0.2012061500000000 ]
  mass: 39.098300
- symbol: K  # 41
  coordinates: [  0.9159280000000000,  0.4970115900000000,  0.6607259700000000 ]
  mass: 39.098300
- symbol: K  # 42
  coordinates: [  0.4159280000000000,  0.0029884100000000,  0.3392740300000000 ]
  mass: 39.098300
- symbol: K  # 43
  coordinates: [  0.5840720000000000,  0.5029884100000001,  0.1607259700000000 ]
  mass: 39.098300
- symbol: K  # 44
  coordinates: [  0.0840720000000000,  0.9970115899999999,  0.8392740300000000 ]
  mass: 39.098300
- symbol: K  # 45
  coordinates: [  0.0840720000000000,  0.5029884100000001,  0.3392740300000000 ]
  mass: 39.098300
- symbol: K  # 46
  coordinates: [  0.5840720000000000,  0.9970115899999999,  0.6607259700000000 ]
  mass: 39.098300
- symbol: K  # 47
  coordinates: [  0.4159280000000000,  0.4970115900000000,  0.8392740300000000 ]
  mass: 39.098300
- symbol: K  # 48
  coordinates: [  0.9159280000000000,  0.0029884100000000,  0.1607259700000000 ]
  mass: 39.098300
- symbol: K  # 49
  coordinates: [  0.8941359400000000,  0.2492705200000000,  0.5828311400000000 ]
  mass: 39.098300
- symbol: K  # 50
  coordinates: [  0.3941359400000000,  0.2507294800000000,  0.4171688600000000 ]
  mass: 39.098300
- symbol: K  # 51
  coordinates: [  0.6058640600000000,  0.7507294799999999,  0.0828311400000000 ]
  mass: 39.098300
- symbol: K  # 52
  coordinates: [  0.1058640600000000,  0.7492705200000001,  0.9171688600000000 ]
  mass: 39.098300
- symbol: K  # 53
  coordinates: [  0.1058640600000000,  0.7507294799999999,  0.4171688600000000 ]
  mass: 39.098300
- symbol: K  # 54
  coordinates: [  0.6058640600000000,  0.7492705200000001,  0.5828311400000000 ]
  mass: 39.098300
- symbol: K  # 55
  coordinates: [  0.3941359400000000,  0.2492705200000000,  0.9171688600000000 ]
  mass: 39.098300
- symbol: K  # 56
  coordinates: [  0.8941359400000000,  0.2507294800000000,  0.0828311400000000 ]
  mass: 39.098300
- symbol: K  # 57
  coordinates: [  0.9191871900000000,  0.5652882900000000,  0.9383475999999999 ]
  mass: 39.098300
- symbol: K  # 58
  coordinates: [  0.4191871900000000,  0.9347117100000000,  0.0616524000000000 ]
  mass: 39.098300
- symbol: K  # 59
  coordinates: [  0.5808128100000000,  0.4347117100000000,  0.4383476000000000 ]
  mass: 39.098300
- symbol: K  # 60
  coordinates: [  0.0808128100000000,  0.0652882900000000,  0.5616524000000001 ]
  mass: 39.098300
- symbol: K  # 61
  coordinates: [  0.0808128100000000,  0.4347117100000000,  0.0616524000000000 ]
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- symbol: K  # 62
  coordinates: [  0.5808128100000000,  0.0652882900000000,  0.9383475999999999 ]
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- symbol: K  # 63
  coordinates: [  0.4191871900000000,  0.5652882900000000,  0.5616524000000001 ]
  mass: 39.098300
- symbol: K  # 64
  coordinates: [  0.9191871900000000,  0.9347117100000000,  0.4383476000000000 ]
  mass: 39.098300
- symbol: K  # 65
  coordinates: [  0.8933580200000000,  0.1712113500000000,  0.8291662300000000 ]
  mass: 39.098300
- symbol: K  # 66
  coordinates: [  0.3933580200000000,  0.3287886500000000,  0.1708337700000000 ]
  mass: 39.098300
- symbol: K  # 67
  coordinates: [  0.6066419800000000,  0.8287886500000000,  0.3291662300000000 ]
  mass: 39.098300
- symbol: K  # 68
  coordinates: [  0.1066419800000000,  0.6712113500000000,  0.6708337700000000 ]
  mass: 39.098300
- symbol: K  # 69
  coordinates: [  0.1066419800000000,  0.8287886500000000,  0.1708337700000000 ]
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- symbol: K  # 70
  coordinates: [  0.6066419800000000,  0.6712113500000000,  0.8291662300000000 ]
  mass: 39.098300
- symbol: K  # 71
  coordinates: [  0.3933580200000000,  0.1712113500000000,  0.6708337700000000 ]
  mass: 39.098300
- symbol: K  # 72
  coordinates: [  0.8933580200000000,  0.3287886500000000,  0.3291662300000000 ]
  mass: 39.098300
- symbol: Tl # 73
  coordinates: [  0.8248202700000000,  0.8767488600000000,  0.9624708500000000 ]
  mass: 204.383300
- symbol: Tl # 74
  coordinates: [  0.3248202700000000,  0.6232511400000000,  0.0375291500000000 ]
  mass: 204.383300
- symbol: Tl # 75
  coordinates: [  0.6751797300000000,  0.1232511400000000,  0.4624708500000000 ]
  mass: 204.383300
- symbol: Tl # 76
  coordinates: [  0.1751797300000000,  0.3767488600000000,  0.5375291500000000 ]
  mass: 204.383300
- symbol: Tl # 77
  coordinates: [  0.1751797300000000,  0.1232511400000000,  0.0375291500000000 ]
  mass: 204.383300
- symbol: Tl # 78
  coordinates: [  0.6751797300000000,  0.3767488600000000,  0.9624708500000000 ]
  mass: 204.383300
- symbol: Tl # 79
  coordinates: [  0.3248202700000000,  0.8767488600000000,  0.5375291500000000 ]
  mass: 204.383300
- symbol: Tl # 80
  coordinates: [  0.8248202700000000,  0.6232511400000000,  0.4624708500000000 ]
  mass: 204.383300
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
- 55
- 56
- 57
- 58
- 59
- 60
- 61
- 62
- 63
- 64
- 65
- 66
- 67
- 68
- 69
- 70
- 71
- 72
- 73
- 74
- 75
- 76
- 77
- 78
- 79
- 80
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.