c (15)¶

Date page updated: 2018-4-17
Space group type: C2/c (15) / -C 2yc
Number of formula units (Z): 16
Phonon raw data: mp-15547-20180417.tar.lzma
Link to Materials Project: https://www.materialsproject.org/materials/mp-15547/
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:
- [    12.5196796100000007,    -0.0000000200000000,    -0.0004447400000000 ] # a
- [     0.0000000600000000,     7.3123502499999997,     0.0000003500000000 ] # b
- [    -4.0144779499999999,     0.0000008200000000,    24.1054938499999984 ] # c
points:
- symbol: F  # 1
  coordinates: [  0.5888198700000000,  0.7752027900000000,  0.5467619000000000 ]
  mass: 18.998403
- symbol: F  # 2
  coordinates: [  0.4111801500000000,  0.7752030000000000,  0.9532380400000000 ]
  mass: 18.998403
- symbol: F  # 3
  coordinates: [  0.4111801300000000,  0.2247972100000000,  0.4532381000000000 ]
  mass: 18.998403
- symbol: F  # 4
  coordinates: [  0.5888198500000000,  0.2247970000000000,  0.0467619600000000 ]
  mass: 18.998403
- symbol: F  # 5
  coordinates: [  0.6654700300000000,  0.6896616000000000,  0.7032518300000000 ]
  mass: 18.998403
- symbol: F  # 6
  coordinates: [  0.3345299300000000,  0.6896617500000000,  0.7967481000000000 ]
  mass: 18.998403
- symbol: F  # 7
  coordinates: [  0.3345299700000000,  0.3103384000000000,  0.2967481700000000 ]
  mass: 18.998403
- symbol: F  # 8
  coordinates: [  0.6654700700000000,  0.3103382500000000,  0.2032519000000000 ]
  mass: 18.998403
- symbol: F  # 9
  coordinates: [  0.0817203900000000,  0.9382510200000000,  0.7905410500000000 ]
  mass: 18.998403
- symbol: F  # 10
  coordinates: [  0.9182797100000000,  0.9382511000000000,  0.7094589200000000 ]
  mass: 18.998403
- symbol: F  # 11
  coordinates: [  0.9182796100000000,  0.0617489800000000,  0.2094589500000000 ]
  mass: 18.998403
- symbol: F  # 12
  coordinates: [  0.0817202900000000,  0.0617489000000000,  0.2905410800000000 ]
  mass: 18.998403
- symbol: F  # 13
  coordinates: [  0.8297054699999999,  0.0386082900000000,  0.5313316500000000 ]
  mass: 18.998403
- symbol: F  # 14
  coordinates: [  0.1702944900000000,  0.0386083300000000,  0.9686683900000000 ]
  mass: 18.998403
- symbol: F  # 15
  coordinates: [  0.1702945300000000,  0.9613917100000000,  0.4686683500000000 ]
  mass: 18.998403
- symbol: F  # 16
  coordinates: [  0.8297055100000000,  0.9613916700000000,  0.0313316100000000 ]
  mass: 18.998403
- symbol: F  # 17
  coordinates: [  0.4737992300000000,  0.1679540900000000,  0.5982904800000000 ]
  mass: 18.998403
- symbol: F  # 18
  coordinates: [  0.5262007900000000,  0.1679545300000000,  0.9017094700000000 ]
  mass: 18.998403
- symbol: F  # 19
  coordinates: [  0.5262007700000000,  0.8320459100000001,  0.4017095200000000 ]
  mass: 18.998403
- symbol: F  # 20
  coordinates: [  0.4737992100000000,  0.8320454700000000,  0.0982905300000000 ]
  mass: 18.998403
- symbol: F  # 21
  coordinates: [  0.2784560400000000,  0.8109995400000000,  0.6549611200000000 ]
  mass: 18.998403
- symbol: F  # 22
  coordinates: [  0.6121173900000000,  0.2454011500000000,  0.7065861900000000 ]
  mass: 18.998403
- symbol: F  # 23
  coordinates: [  0.7215440000000000,  0.8110001300000000,  0.8450387800000000 ]
  mass: 18.998403
- symbol: F  # 24
  coordinates: [  0.2784560000000000,  0.1889998700000000,  0.1549612200000000 ]
  mass: 18.998403
- symbol: F  # 25
  coordinates: [  0.6796541000000000,  0.9770896600000000,  0.6410305400000000 ]
  mass: 18.998403
- symbol: F  # 26
  coordinates: [  0.3203459100000000,  0.9770899600000000,  0.8589694200000000 ]
  mass: 18.998403
- symbol: F  # 27
  coordinates: [  0.3203459000000000,  0.0229103400000000,  0.3589694600000000 ]
  mass: 18.998403
- symbol: F  # 28
  coordinates: [  0.6796540900000000,  0.0229100400000000,  0.1410305800000000 ]
  mass: 18.998403
- symbol: F  # 29
  coordinates: [  0.0708210500000000,  0.9954806300000000,  0.6087010600000000 ]
  mass: 18.998403
- symbol: F  # 30
  coordinates: [  0.9291790500000000,  0.9954809100000001,  0.8912988700000000 ]
  mass: 18.998403
- symbol: F  # 31
  coordinates: [  0.9291789499999999,  0.0045193700000000,  0.3912989400000000 ]
  mass: 18.998403
- symbol: F  # 32
  coordinates: [  0.0708209500000000,  0.0045190900000000,  0.1087011300000000 ]
  mass: 18.998403
- symbol: F  # 33
  coordinates: [  0.3376850100000000,  0.0845889700000000,  0.0470504200000000 ]
  mass: 18.998403
- symbol: F  # 34
  coordinates: [  0.6623152300000000,  0.0845888800000000,  0.4529495100000000 ]
  mass: 18.998403
- symbol: F  # 35
  coordinates: [  0.6623149900000000,  0.9154110300000000,  0.9529495800000000 ]
  mass: 18.998403
- symbol: F  # 36
  coordinates: [  0.3376847700000000,  0.9154111200000000,  0.5470504899999999 ]
  mass: 18.998403
- symbol: F  # 37
  coordinates: [  0.4197144000000000,  0.9457235500000000,  0.2097402100000000 ]
  mass: 18.998403
- symbol: F  # 38
  coordinates: [  0.5802856100000000,  0.9457236999999999,  0.2902597900000000 ]
  mass: 18.998403
- symbol: F  # 39
  coordinates: [  0.5802856000000000,  0.0542764500000000,  0.7902597900000000 ]
  mass: 18.998403
- symbol: F  # 40
  coordinates: [  0.4197143900000000,  0.0542763000000000,  0.7097402100000000 ]
  mass: 18.998403
- symbol: F  # 41
  coordinates: [  0.4858102400000000,  0.2166951100000000,  0.1417470400000000 ]
  mass: 18.998403
- symbol: F  # 42
  coordinates: [  0.5141897100000000,  0.2166955100000000,  0.3582530300000000 ]
  mass: 18.998403
- symbol: F  # 43
  coordinates: [  0.5141897600000001,  0.7833048900000000,  0.8582529600000000 ]
  mass: 18.998403
- symbol: F  # 44
  coordinates: [  0.4858102900000000,  0.7833044900000000,  0.6417469700000000 ]
  mass: 18.998403
- symbol: F  # 45
  coordinates: [  0.2678211700000000,  0.8082118400000000,  0.1096576600000000 ]
  mass: 18.998403
- symbol: F  # 46
  coordinates: [  0.7321787700000000,  0.8082121100000000,  0.3903423200000000 ]
  mass: 18.998403
- symbol: F  # 47
  coordinates: [  0.7321788299999999,  0.1917881600000000,  0.8903423400000000 ]
  mass: 18.998403
- symbol: F  # 48
  coordinates: [  0.2678212300000000,  0.1917878900000000,  0.6096576800000000 ]
  mass: 18.998403
- symbol: F  # 49
  coordinates: [  0.6417106900000000,  0.7780513700000000,  0.0451854200000000 ]
  mass: 18.998403
- symbol: F  # 50
  coordinates: [  0.3582895500000000,  0.7780515300000000,  0.4548147000000000 ]
  mass: 18.998403
- symbol: F  # 51
  coordinates: [  0.3582893100000000,  0.2219486300000000,  0.9548145800000000 ]
  mass: 18.998403
- symbol: F  # 52
  coordinates: [  0.6417104500000000,  0.2219484700000000,  0.5451853000000000 ]
  mass: 18.998403
- symbol: F  # 53
  coordinates: [  0.6121174400000000,  0.7545986500000000,  0.2065862900000000 ]
  mass: 18.998403
- symbol: F  # 54
  coordinates: [  0.3878826100000000,  0.7545988500000000,  0.2934138100000000 ]
  mass: 18.998403
- symbol: F  # 55
  coordinates: [  0.3878825600000000,  0.2454013500000000,  0.7934137100000000 ]
  mass: 18.998403
- symbol: F  # 56
  coordinates: [  0.7215439600000000,  0.1890004600000000,  0.3450388800000000 ]
  mass: 18.998403
- symbol: F  # 57
  coordinates: [  0.0888198700000000,  0.2752027900000000,  0.5467619000000000 ]
  mass: 18.998403
- symbol: F  # 58
  coordinates: [  0.9111801500000000,  0.2752030000000000,  0.9532380400000000 ]
  mass: 18.998403
- symbol: F  # 59
  coordinates: [  0.9111801300000000,  0.7247972100000000,  0.4532381000000000 ]
  mass: 18.998403
- symbol: F  # 60
  coordinates: [  0.0888198500000000,  0.7247970000000000,  0.0467619600000000 ]
  mass: 18.998403
- symbol: F  # 61
  coordinates: [  0.1654700300000000,  0.1896616000000000,  0.7032518300000000 ]
  mass: 18.998403
- symbol: F  # 62
  coordinates: [  0.8345299300000000,  0.1896617500000000,  0.7967481000000000 ]
  mass: 18.998403
- symbol: F  # 63
  coordinates: [  0.8345299700000000,  0.8103384000000000,  0.2967481700000000 ]
  mass: 18.998403
- symbol: F  # 64
  coordinates: [  0.1654700700000000,  0.8103382500000000,  0.2032519000000000 ]
  mass: 18.998403
- symbol: F  # 65
  coordinates: [  0.5817203900000000,  0.4382510200000000,  0.7905410500000000 ]
  mass: 18.998403
- symbol: F  # 66
  coordinates: [  0.4182797100000000,  0.4382511000000000,  0.7094589200000000 ]
  mass: 18.998403
- symbol: F  # 67
  coordinates: [  0.4182796100000000,  0.5617489800000000,  0.2094589500000000 ]
  mass: 18.998403
- symbol: F  # 68
  coordinates: [  0.5817202900000000,  0.5617489000000000,  0.2905410800000000 ]
  mass: 18.998403
- symbol: F  # 69
  coordinates: [  0.3297054700000000,  0.5386082900000000,  0.5313316500000000 ]
  mass: 18.998403
- symbol: F  # 70
  coordinates: [  0.6702944900000000,  0.5386083300000000,  0.9686683900000000 ]
  mass: 18.998403
- symbol: F  # 71
  coordinates: [  0.6702945300000001,  0.4613917100000000,  0.4686683500000000 ]
  mass: 18.998403
- symbol: F  # 72
  coordinates: [  0.3297055100000000,  0.4613916700000000,  0.0313316100000000 ]
  mass: 18.998403
- symbol: F  # 73
  coordinates: [  0.9737992300000000,  0.6679540899999999,  0.5982904800000000 ]
  mass: 18.998403
- symbol: F  # 74
  coordinates: [  0.0262007900000000,  0.6679545300000000,  0.9017094700000000 ]
  mass: 18.998403
- symbol: F  # 75
  coordinates: [  0.0262007700000000,  0.3320459100000000,  0.4017095200000000 ]
  mass: 18.998403
- symbol: F  # 76
  coordinates: [  0.9737992100000000,  0.3320454700000000,  0.0982905300000000 ]
  mass: 18.998403
- symbol: F  # 77
  coordinates: [  0.7784560400000000,  0.3109995400000000,  0.6549611200000000 ]
  mass: 18.998403
- symbol: F  # 78
  coordinates: [  0.1121173900000000,  0.7454011500000000,  0.7065861900000000 ]
  mass: 18.998403
- symbol: F  # 79
  coordinates: [  0.2215440000000000,  0.3110001300000000,  0.8450387800000000 ]
  mass: 18.998403
- symbol: F  # 80
  coordinates: [  0.7784560000000000,  0.6889998700000000,  0.1549612200000000 ]
  mass: 18.998403
- symbol: F  # 81
  coordinates: [  0.1796541000000000,  0.4770896600000000,  0.6410305400000000 ]
  mass: 18.998403
- symbol: F  # 82
  coordinates: [  0.8203459100000000,  0.4770899600000000,  0.8589694200000000 ]
  mass: 18.998403
- symbol: F  # 83
  coordinates: [  0.8203459000000000,  0.5229103400000000,  0.3589694600000000 ]
  mass: 18.998403
- symbol: F  # 84
  coordinates: [  0.1796540900000000,  0.5229100400000000,  0.1410305800000000 ]
  mass: 18.998403
- symbol: F  # 85
  coordinates: [  0.5708210500000001,  0.4954806300000000,  0.6087010600000000 ]
  mass: 18.998403
- symbol: F  # 86
  coordinates: [  0.4291790500000000,  0.4954809100000000,  0.8912988700000000 ]
  mass: 18.998403
- symbol: F  # 87
  coordinates: [  0.4291789500000000,  0.5045193700000000,  0.3912989400000000 ]
  mass: 18.998403
- symbol: F  # 88
  coordinates: [  0.5708209500000000,  0.5045190899999999,  0.1087011300000000 ]
  mass: 18.998403
- symbol: F  # 89
  coordinates: [  0.8376850100000000,  0.5845889700000000,  0.0470504200000000 ]
  mass: 18.998403
- symbol: F  # 90
  coordinates: [  0.1623152300000000,  0.5845888800000000,  0.4529495100000000 ]
  mass: 18.998403
- symbol: F  # 91
  coordinates: [  0.1623149900000000,  0.4154110300000000,  0.9529495800000000 ]
  mass: 18.998403
- symbol: F  # 92
  coordinates: [  0.8376847700000000,  0.4154111200000000,  0.5470504899999999 ]
  mass: 18.998403
- symbol: F  # 93
  coordinates: [  0.9197144000000000,  0.4457235500000000,  0.2097402100000000 ]
  mass: 18.998403
- symbol: F  # 94
  coordinates: [  0.0802856100000000,  0.4457237000000000,  0.2902597900000000 ]
  mass: 18.998403
- symbol: F  # 95
  coordinates: [  0.0802856000000000,  0.5542764500000000,  0.7902597900000000 ]
  mass: 18.998403
- symbol: F  # 96
  coordinates: [  0.9197143900000000,  0.5542763000000001,  0.7097402100000000 ]
  mass: 18.998403
- symbol: F  # 97
  coordinates: [  0.9858102399999999,  0.7166951100000000,  0.1417470400000000 ]
  mass: 18.998403
- symbol: F  # 98
  coordinates: [  0.0141897100000000,  0.7166955100000000,  0.3582530300000000 ]
  mass: 18.998403
- symbol: F  # 99
  coordinates: [  0.0141897600000000,  0.2833048900000000,  0.8582529600000000 ]
  mass: 18.998403
- symbol: F  # 100
  coordinates: [  0.9858102900000000,  0.2833044900000000,  0.6417469700000000 ]
  mass: 18.998403
- symbol: F  # 101
  coordinates: [  0.7678211700000001,  0.3082118400000000,  0.1096576600000000 ]
  mass: 18.998403
- symbol: F  # 102
  coordinates: [  0.2321787700000000,  0.3082121100000000,  0.3903423200000000 ]
  mass: 18.998403
- symbol: F  # 103
  coordinates: [  0.2321788300000000,  0.6917881600000000,  0.8903423400000000 ]
  mass: 18.998403
- symbol: F  # 104
  coordinates: [  0.7678212300000000,  0.6917878900000000,  0.6096576800000000 ]
  mass: 18.998403
- symbol: F  # 105
  coordinates: [  0.1417106900000000,  0.2780513700000000,  0.0451854200000000 ]
  mass: 18.998403
- symbol: F  # 106
  coordinates: [  0.8582895500000000,  0.2780515300000000,  0.4548147000000000 ]
  mass: 18.998403
- symbol: F  # 107
  coordinates: [  0.8582893100000000,  0.7219486300000000,  0.9548145800000000 ]
  mass: 18.998403
- symbol: F  # 108
  coordinates: [  0.1417104500000000,  0.7219484700000000,  0.5451853000000000 ]
  mass: 18.998403
- symbol: F  # 109
  coordinates: [  0.1121174400000000,  0.2545986500000000,  0.2065862900000000 ]
  mass: 18.998403
- symbol: F  # 110
  coordinates: [  0.8878826100000000,  0.2545988500000000,  0.2934138100000000 ]
  mass: 18.998403
- symbol: F  # 111
  coordinates: [  0.8878825600000000,  0.7454013500000000,  0.7934137100000000 ]
  mass: 18.998403
- symbol: F  # 112
  coordinates: [  0.2215439600000000,  0.6890004600000000,  0.3450388800000000 ]
  mass: 18.998403
- symbol: Na # 113
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 22.989769
- symbol: Na # 114
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 22.989769
- symbol: Na # 115
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 22.989769
- symbol: Na # 116
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 22.989769
- symbol: Na # 117
  coordinates: [  0.2500000000000000,  0.2500000000000000,  0.5000000000000000 ]
  mass: 22.989769
- symbol: Na # 118
  coordinates: [  0.7500000000000000,  0.2500000000000000,  0.0000000000000000 ]
  mass: 22.989769
- symbol: Na # 119
  coordinates: [  0.4999999500000000,  0.2870024500000000,  0.2499999700000000 ]
  mass: 22.989769
- symbol: Na # 120
  coordinates: [  0.5000000500000000,  0.7129975500000000,  0.7500000300000000 ]
  mass: 22.989769
- symbol: Na # 121
  coordinates: [  0.2532489300000000,  0.0491138700000000,  0.2507214100000000 ]
  mass: 22.989769
- symbol: Na # 122
  coordinates: [  0.7467511200000000,  0.0491140100000000,  0.2492786900000000 ]
  mass: 22.989769
- symbol: Na # 123
  coordinates: [  0.7467510700000000,  0.9508861300000000,  0.7492785900000000 ]
  mass: 22.989769
- symbol: Na # 124
  coordinates: [  0.2532488800000000,  0.9508859900000000,  0.7507213100000000 ]
  mass: 22.989769
- symbol: Na # 125
  coordinates: [  0.8730057400000000,  0.0072692600000000,  0.1216916700000000 ]
  mass: 22.989769
- symbol: Na # 126
  coordinates: [  0.1269939700000000,  0.0072693800000000,  0.3783083800000000 ]
  mass: 22.989769
- symbol: Na # 127
  coordinates: [  0.1269942600000000,  0.9927307399999999,  0.8783083300000000 ]
  mass: 22.989769
- symbol: Na # 128
  coordinates: [  0.8730060300000000,  0.9927306200000000,  0.6216916200000000 ]
  mass: 22.989769
- symbol: Na # 129
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.0000000000000000 ]
  mass: 22.989769
- symbol: Na # 130
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.5000000000000000 ]
  mass: 22.989769
- symbol: Na # 131
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.0000000000000000 ]
  mass: 22.989769
- symbol: Na # 132
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.5000000000000000 ]
  mass: 22.989769
- symbol: Na # 133
  coordinates: [  0.7500000000000000,  0.7500000000000000,  0.5000000000000000 ]
  mass: 22.989769
- symbol: Na # 134
  coordinates: [  0.2500000000000000,  0.7500000000000000,  0.0000000000000000 ]
  mass: 22.989769
- symbol: Na # 135
  coordinates: [  0.9999999500000000,  0.7870024500000000,  0.2499999700000000 ]
  mass: 22.989769
- symbol: Na # 136
  coordinates: [  0.0000000500000000,  0.2129975500000000,  0.7500000300000000 ]
  mass: 22.989769
- symbol: Na # 137
  coordinates: [  0.7532489300000000,  0.5491138700000000,  0.2507214100000000 ]
  mass: 22.989769
- symbol: Na # 138
  coordinates: [  0.2467511200000000,  0.5491140100000000,  0.2492786900000000 ]
  mass: 22.989769
- symbol: Na # 139
  coordinates: [  0.2467510700000000,  0.4508861300000000,  0.7492785900000000 ]
  mass: 22.989769
- symbol: Na # 140
  coordinates: [  0.7532488800000000,  0.4508859900000000,  0.7507213100000000 ]
  mass: 22.989769
- symbol: Na # 141
  coordinates: [  0.3730057400000000,  0.5072692600000001,  0.1216916700000000 ]
  mass: 22.989769
- symbol: Na # 142
  coordinates: [  0.6269939700000000,  0.5072693800000000,  0.3783083800000000 ]
  mass: 22.989769
- symbol: Na # 143
  coordinates: [  0.6269942600000000,  0.4927307400000000,  0.8783083300000000 ]
  mass: 22.989769
- symbol: Na # 144
  coordinates: [  0.3730060300000000,  0.4927306200000000,  0.6216916200000000 ]
  mass: 22.989769
- symbol: Zn # 145
  coordinates: [  0.3778576600000000,  0.0095006900000000,  0.1279945600000000 ]
  mass: 65.409000
- symbol: Zn # 146
  coordinates: [  0.6221423000000000,  0.0095010600000000,  0.3720054200000000 ]
  mass: 65.409000
- symbol: Zn # 147
  coordinates: [  0.6221423400000000,  0.9904993100000000,  0.8720054400000000 ]
  mass: 65.409000
- symbol: Zn # 148
  coordinates: [  0.3778577000000000,  0.9904989400000000,  0.6279945800000000 ]
  mass: 65.409000
- symbol: Zn # 149
  coordinates: [  0.6263984000000000,  0.7622760700000000,  0.1258543500000000 ]
  mass: 65.409000
- symbol: Zn # 150
  coordinates: [  0.3736016200000000,  0.7622763800000000,  0.3741457600000000 ]
  mass: 65.409000
- symbol: Zn # 151
  coordinates: [  0.3736016000000000,  0.2377239300000000,  0.8741456500000000 ]
  mass: 65.409000
- symbol: Zn # 152
  coordinates: [  0.6263983800000000,  0.2377236200000000,  0.6258542400000000 ]
  mass: 65.409000
- symbol: Zn # 153
  coordinates: [  0.8778576600000000,  0.5095006900000000,  0.1279945600000000 ]
  mass: 65.409000
- symbol: Zn # 154
  coordinates: [  0.1221423000000000,  0.5095010600000000,  0.3720054200000000 ]
  mass: 65.409000
- symbol: Zn # 155
  coordinates: [  0.1221423400000000,  0.4904993100000000,  0.8720054400000000 ]
  mass: 65.409000
- symbol: Zn # 156
  coordinates: [  0.8778577000000000,  0.4904989400000000,  0.6279945800000000 ]
  mass: 65.409000
- symbol: Zn # 157
  coordinates: [  0.1263984000000000,  0.2622760700000000,  0.1258543500000000 ]
  mass: 65.409000
- symbol: Zn # 158
  coordinates: [  0.8736016200000000,  0.2622763800000000,  0.3741457600000000 ]
  mass: 65.409000
- symbol: Zn # 159
  coordinates: [  0.8736016000000000,  0.7377239300000000,  0.8741456500000000 ]
  mass: 65.409000
- symbol: Zn # 160
  coordinates: [  0.1263983800000000,  0.7377236200000000,  0.6258542400000000 ]
  mass: 65.409000
- symbol: Ga # 161
  coordinates: [  0.2500000000000000,  0.2500000000000000,  0.0000000000000000 ]
  mass: 69.723000
- symbol: Ga # 162
  coordinates: [  0.2500000000000000,  0.7500000000000000,  0.5000000000000000 ]
  mass: 69.723000
- symbol: Ga # 163
  coordinates: [  0.4999999700000000,  0.7498420500000000,  0.2500000200000000 ]
  mass: 69.723000
- symbol: Ga # 164
  coordinates: [  0.5000000300000000,  0.2501579500000000,  0.7499999800000000 ]
  mass: 69.723000
- symbol: Ga # 165
  coordinates: [  0.6263348200000000,  0.2647779700000000,  0.1252293300000000 ]
  mass: 69.723000
- symbol: Ga # 166
  coordinates: [  0.3736651700000000,  0.2647782900000000,  0.3747706900000000 ]
  mass: 69.723000
- symbol: Ga # 167
  coordinates: [  0.3736651800000000,  0.7352220300000000,  0.8747706700000000 ]
  mass: 69.723000
- symbol: Ga # 168
  coordinates: [  0.6263348300000000,  0.7352217100000000,  0.6252293100000000 ]
  mass: 69.723000
- symbol: Ga # 169
  coordinates: [  0.7500000000000000,  0.7500000000000000,  0.0000000000000000 ]
  mass: 69.723000
- symbol: Ga # 170
  coordinates: [  0.7500000000000000,  0.2500000000000000,  0.5000000000000000 ]
  mass: 69.723000
- symbol: Ga # 171
  coordinates: [  0.9999999700000000,  0.2498420500000000,  0.2500000200000000 ]
  mass: 69.723000
- symbol: Ga # 172
  coordinates: [  0.0000000300000000,  0.7501579500000000,  0.7499999800000000 ]
  mass: 69.723000
- symbol: Ga # 173
  coordinates: [  0.1263348200000000,  0.7647779700000000,  0.1252293300000000 ]
  mass: 69.723000
- symbol: Ga # 174
  coordinates: [  0.8736651700000000,  0.7647782900000000,  0.3747706900000000 ]
  mass: 69.723000
- symbol: Ga # 175
  coordinates: [  0.8736651800000000,  0.2352220300000000,  0.8747706700000000 ]
  mass: 69.723000
- symbol: Ga # 176
  coordinates: [  0.1263348300000000,  0.2352217100000000,  0.6252293100000000 ]
  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
- 141
- 142
- 143
- 144
- 145
- 146
- 147
- 148
- 149
- 150
- 151
- 152
- 153
- 154
- 155
- 156
- 157
- 158
- 159
- 160
- 161
- 162
- 163
- 164
- 165
- 166
- 167
- 168
- 169
- 170
- 171
- 172
- 173
- 174
- 175
- 176
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.