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-559722-20180417.tar.lzma
Link to Materials Project: https://www.materialsproject.org/materials/mp-559722/
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:
- [     7.0223296700000004,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,    13.6545922399999995,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    15.4174464699999998 ] # c
points:
- symbol: Hg # 1
  coordinates: [  0.6061594800000000,  0.9367167300000000,  0.1017013900000000 ]
  mass: 200.590000
- symbol: Hg # 2
  coordinates: [  0.8420809299999999,  0.7493041900000000,  0.9951432099999999 ]
  mass: 200.590000
- symbol: Hg # 3
  coordinates: [  0.8420809299999999,  0.7506958100000000,  0.4951432100000000 ]
  mass: 200.590000
- symbol: Hg # 4
  coordinates: [  0.8650520400000000,  0.4297234800000000,  0.7483245600000000 ]
  mass: 200.590000
- symbol: Hg # 5
  coordinates: [  0.6579190700000001,  0.2493041900000000,  0.9951432099999999 ]
  mass: 200.590000
- symbol: Hg # 6
  coordinates: [  0.8938405200000000,  0.0632832700000000,  0.6017013900000000 ]
  mass: 200.590000
- symbol: Hg # 7
  coordinates: [  0.8938405200000000,  0.4367167300000000,  0.1017013900000000 ]
  mass: 200.590000
- symbol: Hg # 8
  coordinates: [  0.1579190700000000,  0.2493041900000000,  0.5048567900000001 ]
  mass: 200.590000
- symbol: Hg # 9
  coordinates: [  0.1061594800000000,  0.9367167300000000,  0.3982986100000000 ]
  mass: 200.590000
- symbol: Hg # 10
  coordinates: [  0.3650520400000000,  0.4297234800000000,  0.7516754400000000 ]
  mass: 200.590000
- symbol: Hg # 11
  coordinates: [  0.3938405200000000,  0.0632832700000000,  0.8982986100000000 ]
  mass: 200.590000
- symbol: Hg # 12
  coordinates: [  0.1349479600000000,  0.5702765200000000,  0.2516754400000000 ]
  mass: 200.590000
- symbol: Hg # 13
  coordinates: [  0.3650520400000000,  0.0702765200000000,  0.2516754400000000 ]
  mass: 200.590000
- symbol: Hg # 14
  coordinates: [  0.1349479600000000,  0.9297234800000000,  0.7516754400000000 ]
  mass: 200.590000
- symbol: Hg # 15
  coordinates: [  0.6349479600000000,  0.5702765200000000,  0.2483245600000000 ]
  mass: 200.590000
- symbol: Hg # 16
  coordinates: [  0.3420809300000000,  0.7493041900000000,  0.5048567900000001 ]
  mass: 200.590000
- symbol: Hg # 17
  coordinates: [  0.3938405200000000,  0.4367167300000000,  0.3982986100000000 ]
  mass: 200.590000
- symbol: Hg # 18
  coordinates: [  0.6349479600000000,  0.9297234800000000,  0.7483245600000000 ]
  mass: 200.590000
- symbol: Hg # 19
  coordinates: [  0.1579190700000000,  0.2506958100000000,  0.0048567900000000 ]
  mass: 200.590000
- symbol: Hg # 20
  coordinates: [  0.1061594800000000,  0.5632832700000000,  0.8982986100000000 ]
  mass: 200.590000
- symbol: Hg # 21
  coordinates: [  0.8650520400000000,  0.0702765200000000,  0.2483245600000000 ]
  mass: 200.590000
- symbol: Hg # 22
  coordinates: [  0.6579190700000001,  0.2506958100000000,  0.4951432100000000 ]
  mass: 200.590000
- symbol: Hg # 23
  coordinates: [  0.6061594800000000,  0.5632832700000000,  0.6017013900000000 ]
  mass: 200.590000
- symbol: Hg # 24
  coordinates: [  0.3420809300000000,  0.7506958100000000,  0.0048567900000000 ]
  mass: 200.590000
- symbol: N  # 25
  coordinates: [  0.7663800200000001,  0.7080739800000000,  0.7694484200000000 ]
  mass: 14.006700
- symbol: N  # 26
  coordinates: [  0.3924493900000000,  0.0414653900000000,  0.5767271700000000 ]
  mass: 14.006700
- symbol: N  # 27
  coordinates: [  0.3924493900000000,  0.4585346100000000,  0.0767271700000000 ]
  mass: 14.006700
- symbol: N  # 28
  coordinates: [  0.8924493900000000,  0.0414653900000000,  0.9232728300000000 ]
  mass: 14.006700
- symbol: N  # 29
  coordinates: [  0.2663800200000000,  0.7919260200000000,  0.2305515800000000 ]
  mass: 14.006700
- symbol: N  # 30
  coordinates: [  0.7336199799999999,  0.2919260200000000,  0.2694484200000000 ]
  mass: 14.006700
- symbol: N  # 31
  coordinates: [  0.6075506100000000,  0.5414653900000000,  0.9232728300000000 ]
  mass: 14.006700
- symbol: N  # 32
  coordinates: [  0.2663800200000000,  0.7080739800000000,  0.7305515800000000 ]
  mass: 14.006700
- symbol: N  # 33
  coordinates: [  0.1075506100000000,  0.9585346100000000,  0.0767271700000000 ]
  mass: 14.006700
- symbol: N  # 34
  coordinates: [  0.7336199799999999,  0.2080739800000000,  0.7694484200000000 ]
  mass: 14.006700
- symbol: N  # 35
  coordinates: [  0.7663800200000001,  0.7919260200000000,  0.2694484200000000 ]
  mass: 14.006700
- symbol: N  # 36
  coordinates: [  0.2336199800000000,  0.2080739800000000,  0.7305515800000000 ]
  mass: 14.006700
- symbol: N  # 37
  coordinates: [  0.1075506100000000,  0.5414653900000000,  0.5767271700000000 ]
  mass: 14.006700
- symbol: N  # 38
  coordinates: [  0.6075506100000000,  0.9585346100000000,  0.4232728300000000 ]
  mass: 14.006700
- symbol: N  # 39
  coordinates: [  0.2336199800000000,  0.2919260200000000,  0.2305515800000000 ]
  mass: 14.006700
- symbol: N  # 40
  coordinates: [  0.8924493900000000,  0.4585346100000000,  0.4232728300000000 ]
  mass: 14.006700
- symbol: O  # 41
  coordinates: [  0.3008685600000000,  0.2276909600000000,  0.8042010600000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.8008685600000000,  0.2723090400000000,  0.1957989400000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.3954214400000000,  0.9578142400000000,  0.6110560200000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.0939291400000000,  0.8279806000000000,  0.4925206600000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.1045785600000000,  0.4578142400000000,  0.6110560200000000 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.0173162100000000,  0.3955165400000000,  0.4046896500000000 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.8954214400000000,  0.5421857600000000,  0.3889439800000000 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.1991314400000000,  0.7276909600000000,  0.8042010600000000 ]
  mass: 15.999400
- symbol: O  # 49
  coordinates: [  0.6045785600000000,  0.4578142400000000,  0.8889439800000000 ]
  mass: 15.999400
- symbol: O  # 50
  coordinates: [  0.2612089100000000,  0.0626577000000000,  0.5231312299999999 ]
  mass: 15.999400
- symbol: O  # 51
  coordinates: [  0.8166321600000001,  0.6223870500000001,  0.7888405400000000 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.3166321600000000,  0.8776129499999999,  0.2111594600000000 ]
  mass: 15.999400
- symbol: O  # 53
  coordinates: [  0.1991314400000000,  0.7723090400000000,  0.3042010600000000 ]
  mass: 15.999400
- symbol: O  # 54
  coordinates: [  0.1833678400000000,  0.1223870500000000,  0.7111594600000000 ]
  mass: 15.999400
- symbol: O  # 55
  coordinates: [  0.5939291400000000,  0.6720194000000000,  0.5074793399999999 ]
  mass: 15.999400
- symbol: O  # 56
  coordinates: [  0.2174957000000000,  0.2236275000000000,  0.1749648100000000 ]
  mass: 15.999400
- symbol: O  # 57
  coordinates: [  0.8879456100000001,  0.5625571200000000,  0.1767673100000000 ]
  mass: 15.999400
- symbol: O  # 58
  coordinates: [  0.3954214400000000,  0.5421857600000000,  0.1110560200000000 ]
  mass: 15.999400
- symbol: O  # 59
  coordinates: [  0.5173162100000001,  0.1044834600000000,  0.5953103500000000 ]
  mass: 15.999400
- symbol: O  # 60
  coordinates: [  0.3879456100000000,  0.9374428800000000,  0.8232326900000000 ]
  mass: 15.999400
- symbol: O  # 61
  coordinates: [  0.0173162100000000,  0.1044834600000000,  0.9046896500000000 ]
  mass: 15.999400
- symbol: O  # 62
  coordinates: [  0.7174957000000000,  0.2763725000000000,  0.8250351900000000 ]
  mass: 15.999400
- symbol: O  # 63
  coordinates: [  0.6120543899999999,  0.4374428800000000,  0.6767673100000000 ]
  mass: 15.999400
- symbol: O  # 64
  coordinates: [  0.8879456100000001,  0.9374428800000000,  0.6767673100000000 ]
  mass: 15.999400
- symbol: O  # 65
  coordinates: [  0.4826837900000000,  0.8955165400000000,  0.4046896500000000 ]
  mass: 15.999400
- symbol: O  # 66
  coordinates: [  0.3008685600000000,  0.2723090400000000,  0.3042010600000000 ]
  mass: 15.999400
- symbol: O  # 67
  coordinates: [  0.4826837900000000,  0.6044834600000000,  0.9046896500000000 ]
  mass: 15.999400
- symbol: O  # 68
  coordinates: [  0.0939291400000000,  0.6720194000000000,  0.9925206600000001 ]
  mass: 15.999400
- symbol: O  # 69
  coordinates: [  0.6991314400000000,  0.7276909600000000,  0.6957989400000000 ]
  mass: 15.999400
- symbol: O  # 70
  coordinates: [  0.2387910900000000,  0.5626577000000000,  0.5231312299999999 ]
  mass: 15.999400
- symbol: O  # 71
  coordinates: [  0.1045785600000000,  0.0421857600000000,  0.1110560200000000 ]
  mass: 15.999400
- symbol: O  # 72
  coordinates: [  0.2825043000000000,  0.7236275000000000,  0.1749648100000000 ]
  mass: 15.999400
- symbol: O  # 73
  coordinates: [  0.6045785600000000,  0.0421857600000000,  0.3889439800000000 ]
  mass: 15.999400
- symbol: O  # 74
  coordinates: [  0.3879456100000000,  0.5625571200000000,  0.3232326900000000 ]
  mass: 15.999400
- symbol: O  # 75
  coordinates: [  0.5173162100000001,  0.3955165400000000,  0.0953103500000000 ]
  mass: 15.999400
- symbol: O  # 76
  coordinates: [  0.1120543900000000,  0.4374428800000000,  0.8232326900000000 ]
  mass: 15.999400
- symbol: O  # 77
  coordinates: [  0.8008685600000000,  0.2276909600000000,  0.6957989400000000 ]
  mass: 15.999400
- symbol: O  # 78
  coordinates: [  0.9060708600000000,  0.3279806000000000,  0.0074793400000000 ]
  mass: 15.999400
- symbol: O  # 79
  coordinates: [  0.9060708600000000,  0.1720194000000000,  0.5074793399999999 ]
  mass: 15.999400
- symbol: O  # 80
  coordinates: [  0.8166321600000001,  0.8776129499999999,  0.2888405400000000 ]
  mass: 15.999400
- symbol: O  # 81
  coordinates: [  0.2825043000000000,  0.7763725000000000,  0.6749648100000000 ]
  mass: 15.999400
- symbol: O  # 82
  coordinates: [  0.4060708600000000,  0.1720194000000000,  0.9925206600000001 ]
  mass: 15.999400
- symbol: O  # 83
  coordinates: [  0.6833678399999999,  0.3776129500000000,  0.2888405400000000 ]
  mass: 15.999400
- symbol: O  # 84
  coordinates: [  0.6991314400000000,  0.7723090400000000,  0.1957989400000000 ]
  mass: 15.999400
- symbol: O  # 85
  coordinates: [  0.8954214400000000,  0.9578142400000000,  0.8889439800000000 ]
  mass: 15.999400
- symbol: O  # 86
  coordinates: [  0.9826837899999999,  0.6044834600000000,  0.5953103500000000 ]
  mass: 15.999400
- symbol: O  # 87
  coordinates: [  0.7387910900000000,  0.9373423000000000,  0.4768687700000000 ]
  mass: 15.999400
- symbol: O  # 88
  coordinates: [  0.5939291400000000,  0.8279806000000000,  0.0074793400000000 ]
  mass: 15.999400
- symbol: O  # 89
  coordinates: [  0.4060708600000000,  0.3279806000000000,  0.4925206600000000 ]
  mass: 15.999400
- symbol: O  # 90
  coordinates: [  0.7612089100000000,  0.4373423000000000,  0.4768687700000000 ]
  mass: 15.999400
- symbol: O  # 91
  coordinates: [  0.2387910900000000,  0.9373423000000000,  0.0231312300000000 ]
  mass: 15.999400
- symbol: O  # 92
  coordinates: [  0.3166321600000000,  0.6223870500000001,  0.7111594600000000 ]
  mass: 15.999400
- symbol: O  # 93
  coordinates: [  0.2174957000000000,  0.2763725000000000,  0.6749648100000000 ]
  mass: 15.999400
- symbol: O  # 94
  coordinates: [  0.7174957000000000,  0.2236275000000000,  0.3250351900000000 ]
  mass: 15.999400
- symbol: O  # 95
  coordinates: [  0.2612089100000000,  0.4373423000000000,  0.0231312300000000 ]
  mass: 15.999400
- symbol: O  # 96
  coordinates: [  0.7612089100000000,  0.0626577000000000,  0.9768687700000001 ]
  mass: 15.999400
- symbol: O  # 97
  coordinates: [  0.1120543900000000,  0.0625571200000000,  0.3232326900000000 ]
  mass: 15.999400
- symbol: O  # 98
  coordinates: [  0.7825043000000000,  0.7763725000000000,  0.8250351900000000 ]
  mass: 15.999400
- symbol: O  # 99
  coordinates: [  0.7387910900000000,  0.5626577000000000,  0.9768687700000001 ]
  mass: 15.999400
- symbol: O  # 100
  coordinates: [  0.6833678399999999,  0.1223870500000000,  0.7888405400000000 ]
  mass: 15.999400
- symbol: O  # 101
  coordinates: [  0.9826837899999999,  0.8955165400000000,  0.0953103500000000 ]
  mass: 15.999400
- symbol: O  # 102
  coordinates: [  0.7825043000000000,  0.7236275000000000,  0.3250351900000000 ]
  mass: 15.999400
- symbol: O  # 103
  coordinates: [  0.1833678400000000,  0.3776129500000000,  0.2111594600000000 ]
  mass: 15.999400
- symbol: O  # 104
  coordinates: [  0.6120543899999999,  0.0625571200000000,  0.1767673100000000 ]
  mass: 15.999400
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
- 85
- 86
- 87
- 88
- 89
- 90
- 91
- 92
- 93
- 94
- 95
- 96
- 97
- 98
- 99
- 100
- 101
- 102
- 103
- 104
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.