Cmce (64)¶

Date page updated: 2018-4-17
Space group type: Cmce (64) / -C 2bc 2
Number of formula units (Z): 4
Phonon raw data: mp-28913-20180417.tar.lzma
Link to Materials Project: https://www.materialsproject.org/materials/mp-28913/
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:
- [    13.3654213500000001,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,    12.1478044599999997,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    10.8525007200000001 ] # c
points:
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  mass: 12.010700
- symbol: C  # 2
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  mass: 12.010700
- symbol: C  # 3
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 12.010700
- symbol: C  # 4
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  mass: 12.010700
- symbol: Cl # 5
  coordinates: [  0.7500000000000000,  0.6476549900000000,  0.7500000000000000 ]
  mass: 35.453000
- symbol: Cl # 6
  coordinates: [  0.7500000000000000,  0.3523450100000000,  0.2500000000000000 ]
  mass: 35.453000
- symbol: Cl # 7
  coordinates: [  0.2500000000000000,  0.3523450100000000,  0.2500000000000000 ]
  mass: 35.453000
- symbol: Cl # 8
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- symbol: Cl # 9
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  mass: 35.453000
- symbol: Cl # 10
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  mass: 35.453000
- symbol: Cl # 11
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  mass: 35.453000
- symbol: Cl # 12
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  mass: 35.453000
- symbol: Cl # 13
  coordinates: [  0.1230903400000000,  0.2633810400000000,  0.0100756900000000 ]
  mass: 35.453000
- symbol: Cl # 14
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  mass: 35.453000
- symbol: Cl # 15
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- symbol: Cl # 16
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- symbol: Cl # 18
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- symbol: Cl # 19
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- symbol: Cl # 20
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- symbol: Cl # 21
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- symbol: Cl # 22
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  mass: 35.453000
- symbol: Cl # 23
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- symbol: Cl # 24
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- symbol: Cl # 25
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  mass: 35.453000
- symbol: Cl # 26
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  mass: 35.453000
- symbol: Cl # 27
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  mass: 35.453000
- symbol: Cl # 28
  coordinates: [  0.1223213000000000,  0.4109327000000000,  0.7537343500000000 ]
  mass: 35.453000
- symbol: Cl # 29
  coordinates: [  0.1223213000000000,  0.5890673000000000,  0.2462656500000000 ]
  mass: 35.453000
- symbol: Cl # 30
  coordinates: [  0.3776787000000000,  0.4109327000000000,  0.7462656500000000 ]
  mass: 35.453000
- symbol: Cl # 31
  coordinates: [  0.1230903400000000,  0.7366189600000000,  0.9899243100000000 ]
  mass: 35.453000
- symbol: Cl # 32
  coordinates: [  0.8769096600000000,  0.7633810400000000,  0.4899243100000000 ]
  mass: 35.453000
- symbol: Cl # 33
  coordinates: [  0.2500000000000000,  0.1476549900000000,  0.7500000000000000 ]
  mass: 35.453000
- symbol: Cl # 34
  coordinates: [  0.2500000000000000,  0.8523450100000000,  0.2500000000000000 ]
  mass: 35.453000
- symbol: Cl # 35
  coordinates: [  0.7500000000000000,  0.8523450100000000,  0.2500000000000000 ]
  mass: 35.453000
- symbol: Cl # 36
  coordinates: [  0.7500000000000000,  0.1476549900000000,  0.7500000000000000 ]
  mass: 35.453000
- symbol: Cl # 37
  coordinates: [  0.3769096600000000,  0.2366189600000000,  0.9899243100000000 ]
  mass: 35.453000
- symbol: Cl # 38
  coordinates: [  0.6230903400000000,  0.2633810400000000,  0.4899243100000000 ]
  mass: 35.453000
- symbol: Cl # 39
  coordinates: [  0.6230903400000000,  0.7366189600000000,  0.5100756900000000 ]
  mass: 35.453000
- symbol: Cl # 40
  coordinates: [  0.3769096600000000,  0.7633810400000000,  0.0100756900000000 ]
  mass: 35.453000
- symbol: Cl # 41
  coordinates: [  0.6230903400000000,  0.7633810400000000,  0.0100756900000000 ]
  mass: 35.453000
- symbol: Cl # 42
  coordinates: [  0.3769096600000000,  0.7366189600000000,  0.5100756900000000 ]
  mass: 35.453000
- symbol: Cl # 43
  coordinates: [  0.2517090800000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 35.453000
- symbol: Cl # 44
  coordinates: [  0.2482909200000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 35.453000
- symbol: Cl # 45
  coordinates: [  0.7482909200000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 35.453000
- symbol: Cl # 46
  coordinates: [  0.7517090800000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 35.453000
- symbol: Cl # 47
  coordinates: [  0.5000000000000000,  0.3477491800000000,  0.2377572100000000 ]
  mass: 35.453000
- symbol: Cl # 48
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- symbol: Cl # 49
  coordinates: [  0.5000000000000000,  0.8477491800000000,  0.2622427900000000 ]
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- symbol: Cl # 50
  coordinates: [  0.5000000000000000,  0.6522508200000000,  0.7622427899999999 ]
  mass: 35.453000
- symbol: Cl # 51
  coordinates: [  0.1223213000000000,  0.9109327000000000,  0.7462656500000000 ]
  mass: 35.453000
- symbol: Cl # 52
  coordinates: [  0.3776787000000000,  0.0890673000000000,  0.2462656500000000 ]
  mass: 35.453000
- symbol: Cl # 53
  coordinates: [  0.3776787000000000,  0.9109327000000000,  0.7537343500000000 ]
  mass: 35.453000
- symbol: Cl # 54
  coordinates: [  0.1223213000000000,  0.0890673000000000,  0.2537343500000000 ]
  mass: 35.453000
- symbol: Cl # 55
  coordinates: [  0.8776787000000000,  0.0890673000000000,  0.2537343500000000 ]
  mass: 35.453000
- symbol: Cl # 56
  coordinates: [  0.6223213000000000,  0.9109327000000000,  0.7537343500000000 ]
  mass: 35.453000
- symbol: Cl # 57
  coordinates: [  0.6223213000000000,  0.0890673000000000,  0.2462656500000000 ]
  mass: 35.453000
- symbol: Cl # 58
  coordinates: [  0.8776787000000000,  0.9109327000000000,  0.7462656500000000 ]
  mass: 35.453000
- symbol: Cl # 59
  coordinates: [  0.6230903400000000,  0.2366189600000000,  0.9899243100000000 ]
  mass: 35.453000
- symbol: Cl # 60
  coordinates: [  0.3769096600000000,  0.2633810400000000,  0.4899243100000000 ]
  mass: 35.453000
- symbol: Ti # 61
  coordinates: [  0.0000000000000000,  0.3582562300000000,  0.8975747100000000 ]
  mass: 47.867000
- symbol: Ti # 62
  coordinates: [  0.0000000000000000,  0.1417437700000000,  0.3975747100000000 ]
  mass: 47.867000
- symbol: Ti # 63
  coordinates: [  0.0000000000000000,  0.8582562300000000,  0.6024252900000000 ]
  mass: 47.867000
- symbol: Ti # 64
  coordinates: [  0.0000000000000000,  0.6417437700000000,  0.1024252900000000 ]
  mass: 47.867000
- symbol: Ti # 65
  coordinates: [  0.1135869800000000,  0.4334404100000000,  0.1163742900000000 ]
  mass: 47.867000
- symbol: Ti # 66
  coordinates: [  0.3864130200000000,  0.5665595900000000,  0.6163742900000000 ]
  mass: 47.867000
- symbol: Ti # 67
  coordinates: [  0.3864130200000000,  0.4334404100000000,  0.3836257100000000 ]
  mass: 47.867000
- symbol: Ti # 68
  coordinates: [  0.1135869800000000,  0.5665595900000000,  0.8836257100000000 ]
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- symbol: Ti # 69
  coordinates: [  0.8864130200000000,  0.5665595900000000,  0.8836257100000000 ]
  mass: 47.867000
- symbol: Ti # 70
  coordinates: [  0.6135869800000000,  0.4334404100000000,  0.3836257100000000 ]
  mass: 47.867000
- symbol: Ti # 71
  coordinates: [  0.6135869800000000,  0.5665595900000000,  0.6163742900000000 ]
  mass: 47.867000
- symbol: Ti # 72
  coordinates: [  0.8864130200000000,  0.4334404100000000,  0.1163742900000000 ]
  mass: 47.867000
- symbol: Ti # 73
  coordinates: [  0.5000000000000000,  0.8582562300000000,  0.8975747100000000 ]
  mass: 47.867000
- symbol: Ti # 74
  coordinates: [  0.5000000000000000,  0.6417437700000000,  0.3975747100000000 ]
  mass: 47.867000
- symbol: Ti # 75
  coordinates: [  0.5000000000000000,  0.3582562300000000,  0.6024252900000000 ]
  mass: 47.867000
- symbol: Ti # 76
  coordinates: [  0.5000000000000000,  0.1417437700000000,  0.1024252900000000 ]
  mass: 47.867000
- symbol: Ti # 77
  coordinates: [  0.6135869800000000,  0.9334404100000000,  0.1163742900000000 ]
  mass: 47.867000
- symbol: Ti # 78
  coordinates: [  0.8864130200000000,  0.0665595900000000,  0.6163742900000000 ]
  mass: 47.867000
- symbol: Ti # 79
  coordinates: [  0.8864130200000000,  0.9334404100000000,  0.3836257100000000 ]
  mass: 47.867000
- symbol: Ti # 80
  coordinates: [  0.6135869800000000,  0.0665595900000000,  0.8836257100000000 ]
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- symbol: Ti # 81
  coordinates: [  0.3864130200000000,  0.0665595900000000,  0.8836257100000000 ]
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- symbol: Ti # 82
  coordinates: [  0.1135869800000000,  0.9334404100000000,  0.3836257100000000 ]
  mass: 47.867000
- symbol: Ti # 83
  coordinates: [  0.1135869800000000,  0.0665595900000000,  0.6163742900000000 ]
  mass: 47.867000
- symbol: Ti # 84
  coordinates: [  0.3864130200000000,  0.9334404100000000,  0.1163742900000000 ]
  mass: 47.867000
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
- 81
- 82
- 83
- 84
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.