Materials id 14390 / Na3GaP8O23 / P4_132 (213)

Phonon band structure

../../_images/mp-14390-band.png

Phonon DOS

../../_images/mp-14390-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-14390-tprops.png

POSCAR.yaml

POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.

lattice:
- [    11.9556609999999992,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,    11.9556609999999992,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    11.9556609999999992 ] # c
points:
- symbol: O  # 1
  coordinates: [  0.6594002100000000,  0.6594002100000000,  0.6594002100000000 ]
  mass: 15.999400
- symbol: O  # 2
  coordinates: [  0.9094002100000000,  0.5905997900000000,  0.4094002100000000 ]
  mass: 15.999400
- symbol: O  # 3
  coordinates: [  0.5905997900000000,  0.4094002100000000,  0.9094002100000000 ]
  mass: 15.999400
- symbol: O  # 4
  coordinates: [  0.4094002100000000,  0.9094002100000000,  0.5905997900000000 ]
  mass: 15.999400
- symbol: O  # 5
  coordinates: [  0.1594002100000000,  0.8405997900000000,  0.3405997900000000 ]
  mass: 15.999400
- symbol: O  # 6
  coordinates: [  0.8405997900000000,  0.3405997900000000,  0.1594002100000000 ]
  mass: 15.999400
- symbol: O  # 7
  coordinates: [  0.3405997900000000,  0.1594002100000000,  0.8405997900000000 ]
  mass: 15.999400
- symbol: O  # 8
  coordinates: [  0.0905997900000000,  0.0905997900000000,  0.0905997900000000 ]
  mass: 15.999400
- symbol: O  # 9
  coordinates: [  0.4380477800000000,  0.5138669700000000,  0.6807908800000000 ]
  mass: 15.999400
- symbol: O  # 10
  coordinates: [  0.9380477800000000,  0.9861330300000000,  0.3192091200000000 ]
  mass: 15.999400
- symbol: O  # 11
  coordinates: [  0.5138669700000000,  0.6807908800000000,  0.4380477800000000 ]
  mass: 15.999400
- symbol: O  # 12
  coordinates: [  0.4861330300000000,  0.1807908800000000,  0.0619522200000000 ]
  mass: 15.999400
- symbol: O  # 13
  coordinates: [  0.6807908800000000,  0.4380477800000000,  0.5138669700000000 ]
  mass: 15.999400
- symbol: O  # 14
  coordinates: [  0.8192091200000000,  0.5619522200000000,  0.0138669700000000 ]
  mass: 15.999400
- symbol: O  # 15
  coordinates: [  0.1880477800000000,  0.9307908800000000,  0.7361330300000000 ]
  mass: 15.999400
- symbol: O  # 16
  coordinates: [  0.6880477800000000,  0.5692091200000000,  0.2638669700000000 ]
  mass: 15.999400
- symbol: O  # 17
  coordinates: [  0.8119522200000000,  0.4307908800000000,  0.7638669700000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.5692091200000000,  0.2638669700000000,  0.6880477800000000 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.7638669700000000,  0.8119522200000000,  0.4307908800000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.2638669700000000,  0.6880477800000000,  0.5692091200000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.9307908800000000,  0.7361330300000000,  0.1880477800000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.7361330300000000,  0.1880477800000000,  0.9307908800000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.4307908800000000,  0.7638669700000000,  0.8119522200000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.0692091200000000,  0.2361330300000000,  0.3119522200000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.2361330300000000,  0.3119522200000000,  0.0692091200000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.3192091200000000,  0.9380477800000000,  0.9861330300000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.1807908800000000,  0.0619522200000000,  0.4861330300000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.0138669700000000,  0.8192091200000000,  0.5619522200000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.9861330300000000,  0.3192091200000000,  0.9380477800000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.0619522200000000,  0.4861330300000000,  0.1807908800000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.5619522200000000,  0.0138669700000000,  0.8192091200000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.3119522200000000,  0.0692091200000000,  0.2361330300000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.3750000000000000,  0.7325506100000000,  0.0174493900000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.5174493900000000,  0.1250000000000000,  0.2674493900000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.7407565000000000,  0.3287373400000000,  0.3443760700000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.2325506100000000,  0.4825506100000000,  0.6250000000000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.9825506100000000,  0.8750000000000000,  0.7674493900000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.0174493900000000,  0.3750000000000000,  0.7325506100000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.4825506100000000,  0.6250000000000000,  0.2325506100000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.2674493900000000,  0.5174493900000000,  0.1250000000000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.7325506100000000,  0.0174493900000000,  0.3750000000000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.6250000000000000,  0.2325506100000000,  0.4825506100000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.1250000000000000,  0.2674493900000000,  0.5174493900000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.8750000000000000,  0.7674493900000000,  0.9825506100000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.3287373400000000,  0.3443760700000000,  0.7407565000000000 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.8287373400000000,  0.1556239300000000,  0.2592435000000000 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.3443760700000000,  0.7407565000000000,  0.3287373400000000 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.6556239300000000,  0.2407565000000000,  0.1712626600000000 ]
  mass: 15.999400
- symbol: O  # 49
  coordinates: [  0.0377402900000000,  0.1193859600000000,  0.6375594300000000 ]
  mass: 15.999400
- symbol: O  # 50
  coordinates: [  0.2877402900000000,  0.6124405700000000,  0.8693859600000000 ]
  mass: 15.999400
- symbol: O  # 51
  coordinates: [  0.7877402900000000,  0.8875594300000000,  0.1306140400000000 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.3875594300000000,  0.3693859600000000,  0.2122597100000000 ]
  mass: 15.999400
- symbol: O  # 53
  coordinates: [  0.6124405700000000,  0.8693859600000000,  0.2877402900000000 ]
  mass: 15.999400
- symbol: O  # 54
  coordinates: [  0.1306140400000000,  0.7877402900000000,  0.8875594300000000 ]
  mass: 15.999400
- symbol: O  # 55
  coordinates: [  0.3693859600000000,  0.2122597100000000,  0.3875594300000000 ]
  mass: 15.999400
- symbol: O  # 56
  coordinates: [  0.6375594300000000,  0.0377402900000000,  0.1193859600000000 ]
  mass: 15.999400
- symbol: O  # 57
  coordinates: [  0.1193859600000000,  0.6375594300000000,  0.0377402900000000 ]
  mass: 15.999400
- symbol: O  # 58
  coordinates: [  0.3806140400000000,  0.3624405700000000,  0.5377402900000000 ]
  mass: 15.999400
- symbol: O  # 59
  coordinates: [  0.1375594300000000,  0.4622597100000000,  0.8806140400000000 ]
  mass: 15.999400
- symbol: O  # 60
  coordinates: [  0.8806140400000000,  0.1375594300000000,  0.4622597100000000 ]
  mass: 15.999400
- symbol: O  # 61
  coordinates: [  0.8624405700000000,  0.9622597100000000,  0.6193859600000000 ]
  mass: 15.999400
- symbol: O  # 62
  coordinates: [  0.3624405700000000,  0.5377402900000000,  0.3806140400000000 ]
  mass: 15.999400
- symbol: O  # 63
  coordinates: [  0.6193859600000000,  0.8624405700000000,  0.9622597100000000 ]
  mass: 15.999400
- symbol: O  # 64
  coordinates: [  0.5377402900000000,  0.3806140400000000,  0.3624405700000000 ]
  mass: 15.999400
- symbol: O  # 65
  coordinates: [  0.9622597100000000,  0.6193859600000000,  0.8624405700000000 ]
  mass: 15.999400
- symbol: O  # 66
  coordinates: [  0.4622597100000000,  0.8806140400000000,  0.1375594300000000 ]
  mass: 15.999400
- symbol: O  # 67
  coordinates: [  0.8693859600000000,  0.2877402900000000,  0.6124405700000000 ]
  mass: 15.999400
- symbol: O  # 68
  coordinates: [  0.6306140400000000,  0.7122597100000000,  0.1124405700000000 ]
  mass: 15.999400
- symbol: O  # 69
  coordinates: [  0.8875594300000000,  0.1306140400000000,  0.7877402900000000 ]
  mass: 15.999400
- symbol: O  # 70
  coordinates: [  0.1124405700000000,  0.6306140400000000,  0.7122597100000000 ]
  mass: 15.999400
- symbol: O  # 71
  coordinates: [  0.2122597100000000,  0.3875594300000000,  0.3693859600000000 ]
  mass: 15.999400
- symbol: O  # 72
  coordinates: [  0.7122597100000000,  0.1124405700000000,  0.6306140400000000 ]
  mass: 15.999400
- symbol: O  # 73
  coordinates: [  0.4212626600000000,  0.0092435000000000,  0.4056239300000000 ]
  mass: 15.999400
- symbol: O  # 74
  coordinates: [  0.6712626600000000,  0.8443760700000000,  0.7592435000000000 ]
  mass: 15.999400
- symbol: O  # 75
  coordinates: [  0.1712626600000000,  0.6556239300000000,  0.2407565000000000 ]
  mass: 15.999400
- symbol: O  # 76
  coordinates: [  0.1556239300000000,  0.2592435000000000,  0.8287373400000000 ]
  mass: 15.999400
- symbol: O  # 77
  coordinates: [  0.8443760700000000,  0.7592435000000000,  0.6712626600000000 ]
  mass: 15.999400
- symbol: O  # 78
  coordinates: [  0.2407565000000000,  0.1712626600000000,  0.6556239300000000 ]
  mass: 15.999400
- symbol: O  # 79
  coordinates: [  0.2592435000000000,  0.8287373400000000,  0.1556239300000000 ]
  mass: 15.999400
- symbol: O  # 80
  coordinates: [  0.4056239300000000,  0.4212626600000000,  0.0092435000000000 ]
  mass: 15.999400
- symbol: O  # 81
  coordinates: [  0.0092435000000000,  0.4056239300000000,  0.4212626600000000 ]
  mass: 15.999400
- symbol: O  # 82
  coordinates: [  0.4907565000000000,  0.5943760700000000,  0.9212626600000000 ]
  mass: 15.999400
- symbol: O  # 83
  coordinates: [  0.9056239300000000,  0.0787373400000000,  0.9907565000000000 ]
  mass: 15.999400
- symbol: O  # 84
  coordinates: [  0.9907565000000000,  0.9056239300000000,  0.0787373400000000 ]
  mass: 15.999400
- symbol: O  # 85
  coordinates: [  0.0943760700000000,  0.5787373400000000,  0.5092435000000000 ]
  mass: 15.999400
- symbol: O  # 86
  coordinates: [  0.5943760700000000,  0.9212626600000000,  0.4907565000000000 ]
  mass: 15.999400
- symbol: O  # 87
  coordinates: [  0.5092435000000000,  0.0943760700000000,  0.5787373400000000 ]
  mass: 15.999400
- symbol: O  # 88
  coordinates: [  0.9212626600000000,  0.4907565000000000,  0.5943760700000000 ]
  mass: 15.999400
- symbol: O  # 89
  coordinates: [  0.5787373400000000,  0.5092435000000000,  0.0943760700000000 ]
  mass: 15.999400
- symbol: O  # 90
  coordinates: [  0.0787373400000000,  0.9907565000000000,  0.9056239300000000 ]
  mass: 15.999400
- symbol: O  # 91
  coordinates: [  0.7592435000000000,  0.6712626600000000,  0.8443760700000000 ]
  mass: 15.999400
- symbol: O  # 92
  coordinates: [  0.7674493900000000,  0.9825506100000000,  0.8750000000000000 ]
  mass: 15.999400
- symbol: Na # 93
  coordinates: [  0.1250000000000000,  0.0433264200000000,  0.2933264200000000 ]
  mass: 22.989769
- symbol: Na # 94
  coordinates: [  0.6250000000000000,  0.4566735800000000,  0.7066735800000000 ]
  mass: 22.989769
- symbol: Na # 95
  coordinates: [  0.9566735800000000,  0.7933264200000000,  0.3750000000000000 ]
  mass: 22.989769
- symbol: Na # 96
  coordinates: [  0.0433264200000000,  0.2933264200000000,  0.1250000000000000 ]
  mass: 22.989769
- symbol: Na # 97
  coordinates: [  0.7066735800000000,  0.6250000000000000,  0.4566735800000000 ]
  mass: 22.989769
- symbol: Na # 98
  coordinates: [  0.7933264200000000,  0.3750000000000000,  0.9566735800000000 ]
  mass: 22.989769
- symbol: Na # 99
  coordinates: [  0.2066735800000000,  0.8750000000000000,  0.5433264200000000 ]
  mass: 22.989769
- symbol: Na # 100
  coordinates: [  0.5433264200000000,  0.2066735800000000,  0.8750000000000000 ]
  mass: 22.989769
- symbol: Na # 101
  coordinates: [  0.4566735800000000,  0.7066735800000000,  0.6250000000000000 ]
  mass: 22.989769
- symbol: Na # 102
  coordinates: [  0.2933264200000000,  0.1250000000000000,  0.0433264200000000 ]
  mass: 22.989769
- symbol: Na # 103
  coordinates: [  0.3750000000000000,  0.9566735800000000,  0.7933264200000000 ]
  mass: 22.989769
- symbol: Na # 104
  coordinates: [  0.8750000000000000,  0.5433264200000000,  0.2066735800000000 ]
  mass: 22.989769
- symbol: P  # 105
  coordinates: [  0.0686388000000000,  0.3605559700000000,  0.8553526000000000 ]
  mass: 30.973762
- symbol: P  # 106
  coordinates: [  0.8946474000000000,  0.3894440300000000,  0.6813612000000000 ]
  mass: 30.973762
- symbol: P  # 107
  coordinates: [  0.3605559700000000,  0.8553526000000000,  0.0686388000000000 ]
  mass: 30.973762
- symbol: P  # 108
  coordinates: [  0.8605559699999999,  0.6446474000000000,  0.9313612000000000 ]
  mass: 30.973762
- symbol: P  # 109
  coordinates: [  0.6394440300000001,  0.3553526000000000,  0.4313612000000000 ]
  mass: 30.973762
- symbol: P  # 110
  coordinates: [  0.6446474000000000,  0.9313612000000000,  0.8605559699999999 ]
  mass: 30.973762
- symbol: P  # 111
  coordinates: [  0.4313612000000000,  0.6394440300000001,  0.3553526000000000 ]
  mass: 30.973762
- symbol: P  # 112
  coordinates: [  0.9313612000000000,  0.8605559699999999,  0.6446474000000000 ]
  mass: 30.973762
- symbol: P  # 113
  coordinates: [  0.8553526000000000,  0.0686388000000000,  0.3605559700000000 ]
  mass: 30.973762
- symbol: P  # 114
  coordinates: [  0.6053526000000000,  0.6105559699999999,  0.1813612000000000 ]
  mass: 30.973762
- symbol: P  # 115
  coordinates: [  0.3553526000000000,  0.4313612000000000,  0.6394440300000001 ]
  mass: 30.973762
- symbol: P  # 116
  coordinates: [  0.1446474000000000,  0.5686388000000000,  0.1394440300000000 ]
  mass: 30.973762
- symbol: P  # 117
  coordinates: [  0.8186388000000000,  0.1053526000000000,  0.8894440300000001 ]
  mass: 30.973762
- symbol: P  # 118
  coordinates: [  0.3946474000000000,  0.1105559700000000,  0.3186388000000000 ]
  mass: 30.973762
- symbol: P  # 119
  coordinates: [  0.1053526000000000,  0.8894440300000001,  0.8186388000000000 ]
  mass: 30.973762
- symbol: P  # 120
  coordinates: [  0.6813612000000000,  0.8946474000000000,  0.3894440300000000 ]
  mass: 30.973762
- symbol: P  # 121
  coordinates: [  0.3186388000000000,  0.3946474000000000,  0.1105559700000000 ]
  mass: 30.973762
- symbol: P  # 122
  coordinates: [  0.8894440300000001,  0.8186388000000000,  0.1053526000000000 ]
  mass: 30.973762
- symbol: P  # 123
  coordinates: [  0.3894440300000000,  0.6813612000000000,  0.8946474000000000 ]
  mass: 30.973762
- symbol: P  # 124
  coordinates: [  0.1394440300000000,  0.1446474000000000,  0.5686388000000000 ]
  mass: 30.973762
- symbol: P  # 125
  coordinates: [  0.1813612000000000,  0.6053526000000000,  0.6105559699999999 ]
  mass: 30.973762
- symbol: P  # 126
  coordinates: [  0.1105559700000000,  0.3186388000000000,  0.3946474000000000 ]
  mass: 30.973762
- symbol: P  # 127
  coordinates: [  0.6105559699999999,  0.1813612000000000,  0.6053526000000000 ]
  mass: 30.973762
- symbol: P  # 128
  coordinates: [  0.0192110700000000,  0.0192110700000000,  0.0192110700000000 ]
  mass: 30.973762
- symbol: P  # 129
  coordinates: [  0.2692110700000000,  0.2307889300000000,  0.7692110700000000 ]
  mass: 30.973762
- symbol: P  # 130
  coordinates: [  0.7692110700000000,  0.2692110700000000,  0.2307889300000000 ]
  mass: 30.973762
- symbol: P  # 131
  coordinates: [  0.2307889300000000,  0.7692110700000000,  0.2692110700000000 ]
  mass: 30.973762
- symbol: P  # 132
  coordinates: [  0.4807889300000000,  0.9807889300000000,  0.5192110700000000 ]
  mass: 30.973762
- symbol: P  # 133
  coordinates: [  0.5192110700000000,  0.4807889300000000,  0.9807889300000000 ]
  mass: 30.973762
- symbol: P  # 134
  coordinates: [  0.9807889300000000,  0.5192110700000000,  0.4807889300000000 ]
  mass: 30.973762
- symbol: P  # 135
  coordinates: [  0.7307889300000000,  0.7307889300000000,  0.7307889300000000 ]
  mass: 30.973762
- symbol: P  # 136
  coordinates: [  0.5686388000000000,  0.1394440300000000,  0.1446474000000000 ]
  mass: 30.973762
- symbol: Ga # 137
  coordinates: [  0.1250000000000000,  0.6250000000000000,  0.8750000000000000 ]
  mass: 69.723000
- symbol: Ga # 138
  coordinates: [  0.3750000000000000,  0.3750000000000000,  0.3750000000000000 ]
  mass: 69.723000
- symbol: Ga # 139
  coordinates: [  0.8750000000000000,  0.1250000000000000,  0.6250000000000000 ]
  mass: 69.723000
- symbol: Ga # 140
  coordinates: [  0.6250000000000000,  0.8750000000000000,  0.1250000000000000 ]
  mass: 69.723000
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
- 105
- 106
- 107
- 108
- 109
- 110
- 111
- 112
- 113
- 114
- 115
- 116
- 117
- 118
- 119
- 120
- 121
- 122
- 123
- 124
- 125
- 126
- 127
- 128
- 129
- 130
- 131
- 132
- 133
- 134
- 135
- 136
- 137
- 138
- 139
- 140

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.

license