P2_13 (198)¶

Date page updated: 2018-4-17
Space group type: P2_13 (198) / P 2ac 2ab 3
Number of formula units (Z): 4
Phonon raw data: mp-6860-20180417.tar.lzma
Link to Materials Project: https://www.materialsproject.org/materials/mp-6860/
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:
- [     9.3107449300000003,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,     9.3107449300000003,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,     9.3107449300000003 ] # c
points:
- symbol: N  # 1
  coordinates: [  0.9422343399999999,  0.5577656600000001,  0.4422343400000000 ]
  mass: 14.006700
- symbol: N  # 2
  coordinates: [  0.5577656600000001,  0.4422343400000000,  0.9422343399999999 ]
  mass: 14.006700
- symbol: N  # 3
  coordinates: [  0.4422343400000000,  0.9422343399999999,  0.5577656600000001 ]
  mass: 14.006700
- symbol: N  # 4
  coordinates: [  0.0577656600000000,  0.0577656600000000,  0.0577656600000000 ]
  mass: 14.006700
- symbol: O  # 5
  coordinates: [  0.3499261100000000,  0.7519106100000000,  0.3791371400000000 ]
  mass: 15.999400
- symbol: O  # 6
  coordinates: [  0.5876810700000000,  0.6990914800000000,  0.0596644100000000 ]
  mass: 15.999400
- symbol: O  # 7
  coordinates: [  0.9123189300000000,  0.3009085200000000,  0.5596644100000000 ]
  mass: 15.999400
- symbol: O  # 8
  coordinates: [  0.6990914800000000,  0.0596644100000000,  0.5876810700000000 ]
  mass: 15.999400
- symbol: O  # 9
  coordinates: [  0.5596644100000000,  0.9123189300000000,  0.3009085200000000 ]
  mass: 15.999400
- symbol: O  # 10
  coordinates: [  0.0596644100000000,  0.5876810700000000,  0.6990914800000000 ]
  mass: 15.999400
- symbol: O  # 11
  coordinates: [  0.8009085200000000,  0.9403355900000000,  0.0876810700000000 ]
  mass: 15.999400
- symbol: O  # 12
  coordinates: [  0.9403355900000000,  0.0876810700000000,  0.8009085200000000 ]
  mass: 15.999400
- symbol: O  # 13
  coordinates: [  0.2519106100000000,  0.1208628600000000,  0.6500738900000000 ]
  mass: 15.999400
- symbol: O  # 14
  coordinates: [  0.6500738900000000,  0.2519106100000000,  0.1208628600000000 ]
  mass: 15.999400
- symbol: O  # 15
  coordinates: [  0.1208628600000000,  0.6500738900000000,  0.2519106100000000 ]
  mass: 15.999400
- symbol: O  # 16
  coordinates: [  0.3791371400000000,  0.3499261100000000,  0.7519106100000000 ]
  mass: 15.999400
- symbol: O  # 17
  coordinates: [  0.1500738900000000,  0.2480893900000000,  0.8791371400000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.3009085200000000,  0.5596644100000000,  0.9123189300000000 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.8499261100000000,  0.7480893900000000,  0.6208628600000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.0876810700000000,  0.8009085200000000,  0.9403355900000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.6208628600000000,  0.8499261100000000,  0.7480893900000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.7519106100000000,  0.3791371400000000,  0.3499261100000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.7480893900000000,  0.6208628600000000,  0.8499261100000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.2480893900000000,  0.8791371400000000,  0.1500738900000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.2180015300000000,  0.0148221000000000,  0.4052628600000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.4052628600000000,  0.2180015300000000,  0.0148221000000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.0148221000000000,  0.4052628600000000,  0.2180015300000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.4851779000000000,  0.5947371400000000,  0.7180015300000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.9052628600000000,  0.2819984700000000,  0.9851779000000001 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.9851779000000001,  0.9052628600000000,  0.2819984700000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.0947371400000000,  0.7819984700000000,  0.5148220999999999 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.5947371400000000,  0.7180015300000000,  0.4851779000000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.5148220999999999,  0.0947371400000000,  0.7819984700000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.7180015300000000,  0.4851779000000000,  0.5947371400000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.7819984700000000,  0.5148220999999999,  0.0947371400000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.2819984700000000,  0.9851779000000001,  0.9052628600000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.4123189300000000,  0.1990914800000000,  0.4403355900000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.4403355900000000,  0.4123189300000000,  0.1990914800000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.1990914800000000,  0.4403355900000000,  0.4123189300000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.8791371400000000,  0.1500738900000000,  0.2480893900000000 ]
  mass: 15.999400
- symbol: Na # 41
  coordinates: [  0.9504862200000000,  0.0495137800000000,  0.5495137800000000 ]
  mass: 22.989769
- symbol: Na # 42
  coordinates: [  0.7604304000000000,  0.7395696000000000,  0.2604304000000000 ]
  mass: 22.989769
- symbol: Na # 43
  coordinates: [  0.7395696000000000,  0.2604304000000000,  0.7604304000000000 ]
  mass: 22.989769
- symbol: Na # 44
  coordinates: [  0.2604304000000000,  0.7604304000000000,  0.7395696000000000 ]
  mass: 22.989769
- symbol: Na # 45
  coordinates: [  0.2395696000000000,  0.2395696000000000,  0.2395696000000000 ]
  mass: 22.989769
- symbol: Na # 46
  coordinates: [  0.1416100600000000,  0.3583899400000000,  0.6416100600000000 ]
  mass: 22.989769
- symbol: Na # 47
  coordinates: [  0.3583899400000000,  0.6416100600000000,  0.1416100600000000 ]
  mass: 22.989769
- symbol: Na # 48
  coordinates: [  0.6416100600000000,  0.1416100600000000,  0.3583899400000000 ]
  mass: 22.989769
- symbol: Na # 49
  coordinates: [  0.4504862200000000,  0.4504862200000000,  0.4504862200000000 ]
  mass: 22.989769
- symbol: Na # 50
  coordinates: [  0.8583899400000000,  0.8583899400000000,  0.8583899400000000 ]
  mass: 22.989769
- symbol: Na # 51
  coordinates: [  0.0495137800000000,  0.5495137800000000,  0.9504862200000000 ]
  mass: 22.989769
- symbol: Na # 52
  coordinates: [  0.5495137800000000,  0.9504862200000000,  0.0495137800000000 ]
  mass: 22.989769
- symbol: Al # 53
  coordinates: [  0.3317881500000000,  0.1682118500000000,  0.8317881499999999 ]
  mass: 26.981539
- symbol: Al # 54
  coordinates: [  0.1682118500000000,  0.8317881499999999,  0.3317881500000000 ]
  mass: 26.981539
- symbol: Al # 55
  coordinates: [  0.8317881499999999,  0.3317881500000000,  0.1682118500000000 ]
  mass: 26.981539
- symbol: Al # 56
  coordinates: [  0.6682118500000001,  0.6682118500000001,  0.6682118500000001 ]
  mass: 26.981539
- symbol: P  # 57
  coordinates: [  0.1714795500000000,  0.9209392000000000,  0.0101133000000000 ]
  mass: 30.973762
- symbol: P  # 58
  coordinates: [  0.0101133000000000,  0.1714795500000000,  0.9209392000000000 ]
  mass: 30.973762
- symbol: P  # 59
  coordinates: [  0.9209392000000000,  0.0101133000000000,  0.1714795500000000 ]
  mass: 30.973762
- symbol: P  # 60
  coordinates: [  0.9898867000000000,  0.6714795500000000,  0.5790608000000000 ]
  mass: 30.973762
- symbol: P  # 61
  coordinates: [  0.4898867000000000,  0.8285204500000000,  0.4209392000000000 ]
  mass: 30.973762
- symbol: P  # 62
  coordinates: [  0.5790608000000000,  0.9898867000000000,  0.6714795500000000 ]
  mass: 30.973762
- symbol: P  # 63
  coordinates: [  0.8285204500000000,  0.4209392000000000,  0.4898867000000000 ]
  mass: 30.973762
- symbol: P  # 64
  coordinates: [  0.6714795500000000,  0.5790608000000000,  0.9898867000000000 ]
  mass: 30.973762
- symbol: P  # 65
  coordinates: [  0.4209392000000000,  0.4898867000000000,  0.8285204500000000 ]
  mass: 30.973762
- symbol: P  # 66
  coordinates: [  0.0790608000000000,  0.5101133000000000,  0.3285204500000000 ]
  mass: 30.973762
- symbol: P  # 67
  coordinates: [  0.5101133000000000,  0.3285204500000000,  0.0790608000000000 ]
  mass: 30.973762
- symbol: P  # 68
  coordinates: [  0.3285204500000000,  0.0790608000000000,  0.5101133000000000 ]
  mass: 30.973762
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
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.