Ama2 (40)¶

Date page updated: 2018-4-17
Space group type: Ama2 (40) / A 2 -2a
Number of formula units (Z): 4
Phonon raw data: mp-6507-20180417.tar.lzma
Link to Materials Project: https://www.materialsproject.org/materials/mp-6507/

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:
- [    13.6808743300000000,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,     9.2307386299999994,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,     5.1015271899999997 ] # c
points:
- symbol: O  # 1
  coordinates: [  0.8715575900000000,  0.5360633500000000,  0.8128640000000000 ]
  mass: 15.999400
- symbol: O  # 2
  coordinates: [  0.1284424100000000,  0.9639366500000000,  0.3128640000000000 ]
  mass: 15.999400
- symbol: O  # 3
  coordinates: [  0.6284424100000000,  0.5360633500000000,  0.8128640000000000 ]
  mass: 15.999400
- symbol: O  # 4
  coordinates: [  0.3715575900000000,  0.9639366500000000,  0.3128640000000000 ]
  mass: 15.999400
- symbol: O  # 5
  coordinates: [  0.9376047700000000,  0.7622331600000000,  0.3176812100000000 ]
  mass: 15.999400
- symbol: O  # 6
  coordinates: [  0.0623952300000000,  0.7377668400000000,  0.8176812100000000 ]
  mass: 15.999400
- symbol: O  # 7
  coordinates: [  0.5623952300000000,  0.7622331600000000,  0.3176812100000000 ]
  mass: 15.999400
- symbol: O  # 8
  coordinates: [  0.4376047700000000,  0.7377668400000000,  0.8176812100000000 ]
  mass: 15.999400
- symbol: O  # 9
  coordinates: [  0.8729641900000000,  0.8869199600000000,  0.7667849799999999 ]
  mass: 15.999400
- symbol: O  # 10
  coordinates: [  0.1270358100000000,  0.6130800400000000,  0.2667849800000000 ]
  mass: 15.999400
- symbol: O  # 11
  coordinates: [  0.6270358100000000,  0.8869199600000000,  0.7667849799999999 ]
  mass: 15.999400
- symbol: O  # 12
  coordinates: [  0.3729641900000000,  0.6130800400000000,  0.2667849800000000 ]
  mass: 15.999400
- symbol: O  # 13
  coordinates: [  0.2500000000000000,  0.6888210200000000,  0.8738040200000000 ]
  mass: 15.999400
- symbol: O  # 14
  coordinates: [  0.7500000000000000,  0.8111789800000000,  0.3738040200000000 ]
  mass: 15.999400
- symbol: O  # 15
  coordinates: [  0.8715575900000000,  0.0360633500000000,  0.3128640000000000 ]
  mass: 15.999400
- symbol: O  # 16
  coordinates: [  0.1284424100000000,  0.4639366500000000,  0.8128640000000000 ]
  mass: 15.999400
- symbol: O  # 17
  coordinates: [  0.6284424100000000,  0.0360633500000000,  0.3128640000000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.3715575900000000,  0.4639366500000000,  0.8128640000000000 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.9376047700000000,  0.2622331600000000,  0.8176812100000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.0623952300000000,  0.2377668400000000,  0.3176812100000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.5623952300000000,  0.2622331600000000,  0.8176812100000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.4376047700000000,  0.2377668400000000,  0.3176812100000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.8729641900000000,  0.3869199600000000,  0.2667849800000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.1270358100000000,  0.1130800400000000,  0.7667849799999999 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.6270358100000000,  0.3869199600000000,  0.2667849800000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.3729641900000000,  0.1130800400000000,  0.7667849799999999 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.2500000000000000,  0.1888210200000000,  0.3738040200000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.7500000000000000,  0.3111789800000000,  0.8738040200000000 ]
  mass: 15.999400
- symbol: Na # 29
  coordinates: [  0.7500000000000000,  0.5360565200000000,  0.4775484700000000 ]
  mass: 22.989769
- symbol: Na # 30
  coordinates: [  0.2500000000000000,  0.9639434800000000,  0.9775484700000000 ]
  mass: 22.989769
- symbol: Na # 31
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.4901261000000000 ]
  mass: 22.989769
- symbol: Na # 32
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.4901261000000000 ]
  mass: 22.989769
- symbol: Na # 33
  coordinates: [  0.7500000000000000,  0.0360565200000000,  0.9775484700000000 ]
  mass: 22.989769
- symbol: Na # 34
  coordinates: [  0.2500000000000000,  0.4639434800000000,  0.4775484700000000 ]
  mass: 22.989769
- symbol: Na # 35
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.9901261000000000 ]
  mass: 22.989769
- symbol: Na # 36
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.9901261000000000 ]
  mass: 22.989769
- symbol: Si # 37
  coordinates: [  0.8597878500000000,  0.8782165000000000,  0.4512555300000000 ]
  mass: 28.085500
- symbol: Si # 38
  coordinates: [  0.1402121500000000,  0.6217835000000000,  0.9512555300000000 ]
  mass: 28.085500
- symbol: Si # 39
  coordinates: [  0.6402121500000000,  0.8782165000000000,  0.4512555300000000 ]
  mass: 28.085500
- symbol: Si # 40
  coordinates: [  0.3597878500000000,  0.6217835000000000,  0.9512555300000000 ]
  mass: 28.085500
- symbol: Si # 41
  coordinates: [  0.8597878500000000,  0.3782165000000000,  0.9512555300000000 ]
  mass: 28.085500
- symbol: Si # 42
  coordinates: [  0.1402121500000000,  0.1217835000000000,  0.4512555300000000 ]
  mass: 28.085500
- symbol: Si # 43
  coordinates: [  0.6402121500000000,  0.3782165000000000,  0.9512555300000000 ]
  mass: 28.085500
- symbol: Si # 44
  coordinates: [  0.3597878500000000,  0.1217835000000000,  0.4512555300000000 ]
  mass: 28.085500
- symbol: Zn # 45
  coordinates: [  0.9203625200000000,  0.7136127000000000,  0.9437250000000000 ]
  mass: 65.409000
- symbol: Zn # 46
  coordinates: [  0.0796374800000000,  0.7863873000000000,  0.4437250000000000 ]
  mass: 65.409000
- symbol: Zn # 47
  coordinates: [  0.5796374800000000,  0.7136127000000000,  0.9437250000000000 ]
  mass: 65.409000
- symbol: Zn # 48
  coordinates: [  0.4203625200000000,  0.7863873000000000,  0.4437250000000000 ]
  mass: 65.409000
- symbol: Zn # 49
  coordinates: [  0.9203625200000000,  0.2136127000000000,  0.4437250000000000 ]
  mass: 65.409000
- symbol: Zn # 50
  coordinates: [  0.0796374800000000,  0.2863873000000000,  0.9437250000000000 ]
  mass: 65.409000
- symbol: Zn # 51
  coordinates: [  0.5796374800000000,  0.2136127000000000,  0.4437250000000000 ]
  mass: 65.409000
- symbol: Zn # 52
  coordinates: [  0.4203625200000000,  0.2863873000000000,  0.9437250000000000 ]
  mass: 65.409000
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

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.