Materials id 6575 / Ba4Na(BO3)3 / Ia-3d (230)

Phonon band structure

../../_images/mp-6575-band.png

Phonon DOS

../../_images/mp-6575-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-6575-tprops.png

POSCAR.yaml

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

lattice:
- [    15.8065400000000000,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,    15.8065400000000000,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    15.8065400000000000 ] # c
points:
- symbol: B  # 1
  coordinates: [  0.8914720699999999,  0.3585279300000000,  0.6250000000000000 ]
  mass: 10.811000
- symbol: B  # 2
  coordinates: [  0.8914720699999999,  0.8585279300000001,  0.3750000000000000 ]
  mass: 10.811000
- symbol: B  # 3
  coordinates: [  0.3914720700000000,  0.6414720699999999,  0.6250000000000000 ]
  mass: 10.811000
- symbol: B  # 4
  coordinates: [  0.6085279300000001,  0.8585279300000001,  0.6250000000000000 ]
  mass: 10.811000
- symbol: B  # 5
  coordinates: [  0.6414720699999999,  0.6250000000000000,  0.3914720700000000 ]
  mass: 10.811000
- symbol: B  # 6
  coordinates: [  0.1414720700000000,  0.8750000000000000,  0.6085279300000001 ]
  mass: 10.811000
- symbol: B  # 7
  coordinates: [  0.6250000000000000,  0.6085279300000001,  0.8585279300000001 ]
  mass: 10.811000
- symbol: B  # 8
  coordinates: [  0.3750000000000000,  0.1085279300000000,  0.6414720699999999 ]
  mass: 10.811000
- symbol: B  # 9
  coordinates: [  0.6250000000000000,  0.3914720700000000,  0.6414720699999999 ]
  mass: 10.811000
- symbol: B  # 10
  coordinates: [  0.6414720699999999,  0.1250000000000000,  0.6085279300000001 ]
  mass: 10.811000
- symbol: B  # 11
  coordinates: [  0.6250000000000000,  0.1085279300000000,  0.1414720700000000 ]
  mass: 10.811000
- symbol: B  # 12
  coordinates: [  0.1414720700000000,  0.3750000000000000,  0.3914720700000000 ]
  mass: 10.811000
- symbol: B  # 13
  coordinates: [  0.3750000000000000,  0.6085279300000001,  0.3585279300000000 ]
  mass: 10.811000
- symbol: B  # 14
  coordinates: [  0.6250000000000000,  0.8914720699999999,  0.3585279300000000 ]
  mass: 10.811000
- symbol: B  # 15
  coordinates: [  0.3750000000000000,  0.3914720700000000,  0.1414720700000000 ]
  mass: 10.811000
- symbol: B  # 16
  coordinates: [  0.8585279300000001,  0.1250000000000000,  0.3914720700000000 ]
  mass: 10.811000
- symbol: B  # 17
  coordinates: [  0.3585279300000000,  0.3750000000000000,  0.6085279300000001 ]
  mass: 10.811000
- symbol: B  # 18
  coordinates: [  0.3914720700000000,  0.1414720700000000,  0.3750000000000000 ]
  mass: 10.811000
- symbol: B  # 19
  coordinates: [  0.6085279300000001,  0.3585279300000000,  0.3750000000000000 ]
  mass: 10.811000
- symbol: B  # 20
  coordinates: [  0.1085279300000000,  0.1414720700000000,  0.6250000000000000 ]
  mass: 10.811000
- symbol: B  # 21
  coordinates: [  0.1085279300000000,  0.6414720699999999,  0.3750000000000000 ]
  mass: 10.811000
- symbol: B  # 22
  coordinates: [  0.3585279300000000,  0.8750000000000000,  0.3914720700000000 ]
  mass: 10.811000
- symbol: B  # 23
  coordinates: [  0.3750000000000000,  0.8914720699999999,  0.8585279300000001 ]
  mass: 10.811000
- symbol: B  # 24
  coordinates: [  0.8585279300000001,  0.6250000000000000,  0.6085279300000001 ]
  mass: 10.811000
- symbol: B  # 25
  coordinates: [  0.3914720700000000,  0.8585279300000001,  0.1250000000000000 ]
  mass: 10.811000
- symbol: B  # 26
  coordinates: [  0.3914720700000000,  0.3585279300000000,  0.8750000000000000 ]
  mass: 10.811000
- symbol: B  # 27
  coordinates: [  0.8914720699999999,  0.1414720700000000,  0.1250000000000000 ]
  mass: 10.811000
- symbol: B  # 28
  coordinates: [  0.1085279300000000,  0.3585279300000000,  0.1250000000000000 ]
  mass: 10.811000
- symbol: B  # 29
  coordinates: [  0.1414720700000000,  0.1250000000000000,  0.8914720699999999 ]
  mass: 10.811000
- symbol: B  # 30
  coordinates: [  0.6414720699999999,  0.3750000000000000,  0.1085279300000000 ]
  mass: 10.811000
- symbol: B  # 31
  coordinates: [  0.1250000000000000,  0.1085279300000000,  0.3585279300000000 ]
  mass: 10.811000
- symbol: B  # 32
  coordinates: [  0.8750000000000000,  0.6085279300000001,  0.1414720700000000 ]
  mass: 10.811000
- symbol: B  # 33
  coordinates: [  0.1250000000000000,  0.8914720699999999,  0.1414720700000000 ]
  mass: 10.811000
- symbol: B  # 34
  coordinates: [  0.1414720700000000,  0.6250000000000000,  0.1085279300000000 ]
  mass: 10.811000
- symbol: B  # 35
  coordinates: [  0.1250000000000000,  0.6085279300000001,  0.6414720699999999 ]
  mass: 10.811000
- symbol: B  # 36
  coordinates: [  0.6414720699999999,  0.8750000000000000,  0.8914720699999999 ]
  mass: 10.811000
- symbol: B  # 37
  coordinates: [  0.8750000000000000,  0.1085279300000000,  0.8585279300000001 ]
  mass: 10.811000
- symbol: B  # 38
  coordinates: [  0.1250000000000000,  0.3914720700000000,  0.8585279300000001 ]
  mass: 10.811000
- symbol: B  # 39
  coordinates: [  0.8750000000000000,  0.8914720699999999,  0.6414720699999999 ]
  mass: 10.811000
- symbol: B  # 40
  coordinates: [  0.3585279300000000,  0.6250000000000000,  0.8914720699999999 ]
  mass: 10.811000
- symbol: B  # 41
  coordinates: [  0.8585279300000001,  0.8750000000000000,  0.1085279300000000 ]
  mass: 10.811000
- symbol: B  # 42
  coordinates: [  0.8914720699999999,  0.6414720699999999,  0.8750000000000000 ]
  mass: 10.811000
- symbol: B  # 43
  coordinates: [  0.1085279300000000,  0.8585279300000001,  0.8750000000000000 ]
  mass: 10.811000
- symbol: B  # 44
  coordinates: [  0.6085279300000001,  0.6414720699999999,  0.1250000000000000 ]
  mass: 10.811000
- symbol: B  # 45
  coordinates: [  0.6085279300000001,  0.1414720700000000,  0.8750000000000000 ]
  mass: 10.811000
- symbol: B  # 46
  coordinates: [  0.8585279300000001,  0.3750000000000000,  0.8914720699999999 ]
  mass: 10.811000
- symbol: B  # 47
  coordinates: [  0.8750000000000000,  0.3914720700000000,  0.3585279300000000 ]
  mass: 10.811000
- symbol: B  # 48
  coordinates: [  0.3585279300000000,  0.1250000000000000,  0.1085279300000000 ]
  mass: 10.811000
- symbol: O  # 49
  coordinates: [  0.8778649600000000,  0.9775362200000000,  0.6209327100000001 ]
  mass: 15.999400
- symbol: O  # 50
  coordinates: [  0.4200954000000000,  0.6250000000000000,  0.8299046000000000 ]
  mass: 15.999400
- symbol: O  # 51
  coordinates: [  0.8750000000000000,  0.8299046000000000,  0.5799046000000000 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.6250000000000000,  0.8299046000000000,  0.4200954000000000 ]
  mass: 15.999400
- symbol: O  # 53
  coordinates: [  0.3750000000000000,  0.6700954000000000,  0.4200954000000000 ]
  mass: 15.999400
- symbol: O  # 54
  coordinates: [  0.5799046000000000,  0.8750000000000000,  0.8299046000000000 ]
  mass: 15.999400
- symbol: O  # 55
  coordinates: [  0.6250000000000000,  0.1700954000000000,  0.0799046000000000 ]
  mass: 15.999400
- symbol: O  # 56
  coordinates: [  0.8299046000000000,  0.4200954000000000,  0.6250000000000000 ]
  mass: 15.999400
- symbol: O  # 57
  coordinates: [  0.9775362200000000,  0.8790672899999999,  0.3778649600000000 ]
  mass: 15.999400
- symbol: O  # 58
  coordinates: [  0.3709327100000000,  0.7275362200000000,  0.6278649600000000 ]
  mass: 15.999400
- symbol: O  # 59
  coordinates: [  0.6290672899999999,  0.7724637800000000,  0.6278649600000000 ]
  mass: 15.999400
- symbol: O  # 60
  coordinates: [  0.2275362200000000,  0.1278649600000000,  0.8709327100000001 ]
  mass: 15.999400
- symbol: O  # 61
  coordinates: [  0.2275362200000000,  0.8721350400000000,  0.6290672899999999 ]
  mass: 15.999400
- symbol: O  # 62
  coordinates: [  0.6278649600000000,  0.6290672899999999,  0.7724637800000000 ]
  mass: 15.999400
- symbol: O  # 63
  coordinates: [  0.3721350400000000,  0.1290672900000000,  0.7275362200000000 ]
  mass: 15.999400
- symbol: O  # 64
  coordinates: [  0.6221350400000000,  0.4775362200000000,  0.6209327100000001 ]
  mass: 15.999400
- symbol: O  # 65
  coordinates: [  0.8790672899999999,  0.6221350400000000,  0.5224637800000000 ]
  mass: 15.999400
- symbol: O  # 66
  coordinates: [  0.3778649600000000,  0.9775362200000000,  0.8790672899999999 ]
  mass: 15.999400
- symbol: O  # 67
  coordinates: [  0.3790672900000000,  0.8778649600000000,  0.4775362200000000 ]
  mass: 15.999400
- symbol: O  # 68
  coordinates: [  0.3778649600000000,  0.0224637800000000,  0.6209327100000001 ]
  mass: 15.999400
- symbol: O  # 69
  coordinates: [  0.6209327100000001,  0.6221350400000000,  0.4775362200000000 ]
  mass: 15.999400
- symbol: O  # 70
  coordinates: [  0.6209327100000001,  0.3778649600000000,  0.0224637800000000 ]
  mass: 15.999400
- symbol: O  # 71
  coordinates: [  0.1221350400000000,  0.0224637800000000,  0.3790672900000000 ]
  mass: 15.999400
- symbol: O  # 72
  coordinates: [  0.5224637800000000,  0.1209327100000000,  0.8778649600000000 ]
  mass: 15.999400
- symbol: O  # 73
  coordinates: [  0.6290672899999999,  0.2275362200000000,  0.8721350400000000 ]
  mass: 15.999400
- symbol: O  # 74
  coordinates: [  0.4775362200000000,  0.6209327100000001,  0.6221350400000000 ]
  mass: 15.999400
- symbol: O  # 75
  coordinates: [  0.2724637800000000,  0.8721350400000000,  0.3709327100000000 ]
  mass: 15.999400
- symbol: O  # 76
  coordinates: [  0.5224637800000000,  0.8790672899999999,  0.6221350400000000 ]
  mass: 15.999400
- symbol: O  # 77
  coordinates: [  0.1278649600000000,  0.8709327100000001,  0.2275362200000000 ]
  mass: 15.999400
- symbol: O  # 78
  coordinates: [  0.8709327100000001,  0.7724637800000000,  0.3721350400000000 ]
  mass: 15.999400
- symbol: O  # 79
  coordinates: [  0.7724637800000000,  0.6278649600000000,  0.6290672899999999 ]
  mass: 15.999400
- symbol: O  # 80
  coordinates: [  0.3721350400000000,  0.8709327100000001,  0.7724637800000000 ]
  mass: 15.999400
- symbol: O  # 81
  coordinates: [  0.0224637800000000,  0.1209327100000000,  0.6221350400000000 ]
  mass: 15.999400
- symbol: O  # 82
  coordinates: [  0.6290672899999999,  0.2724637800000000,  0.3721350400000000 ]
  mass: 15.999400
- symbol: O  # 83
  coordinates: [  0.3709327100000000,  0.2275362200000000,  0.3721350400000000 ]
  mass: 15.999400
- symbol: O  # 84
  coordinates: [  0.7724637800000000,  0.8721350400000000,  0.1290672900000000 ]
  mass: 15.999400
- symbol: O  # 85
  coordinates: [  0.7724637800000000,  0.1278649600000000,  0.3709327100000000 ]
  mass: 15.999400
- symbol: O  # 86
  coordinates: [  0.3721350400000000,  0.3709327100000000,  0.2275362200000000 ]
  mass: 15.999400
- symbol: O  # 87
  coordinates: [  0.6278649600000000,  0.8709327100000001,  0.2724637800000000 ]
  mass: 15.999400
- symbol: O  # 88
  coordinates: [  0.3778649600000000,  0.5224637800000000,  0.3790672900000000 ]
  mass: 15.999400
- symbol: O  # 89
  coordinates: [  0.1209327100000000,  0.3778649600000000,  0.4775362200000000 ]
  mass: 15.999400
- symbol: O  # 90
  coordinates: [  0.6221350400000000,  0.0224637800000000,  0.1209327100000000 ]
  mass: 15.999400
- symbol: O  # 91
  coordinates: [  0.6209327100000001,  0.1221350400000000,  0.5224637800000000 ]
  mass: 15.999400
- symbol: O  # 92
  coordinates: [  0.6221350400000000,  0.9775362200000000,  0.3790672900000000 ]
  mass: 15.999400
- symbol: O  # 93
  coordinates: [  0.3790672900000000,  0.3778649600000000,  0.5224637800000000 ]
  mass: 15.999400
- symbol: O  # 94
  coordinates: [  0.3790672900000000,  0.6221350400000000,  0.9775362200000000 ]
  mass: 15.999400
- symbol: O  # 95
  coordinates: [  0.5799046000000000,  0.1250000000000000,  0.6700954000000000 ]
  mass: 15.999400
- symbol: O  # 96
  coordinates: [  0.4775362200000000,  0.8790672899999999,  0.1221350400000000 ]
  mass: 15.999400
- symbol: O  # 97
  coordinates: [  0.3709327100000000,  0.7724637800000000,  0.1278649600000000 ]
  mass: 15.999400
- symbol: O  # 98
  coordinates: [  0.5224637800000000,  0.3790672900000000,  0.3778649600000000 ]
  mass: 15.999400
- symbol: O  # 99
  coordinates: [  0.7275362200000000,  0.1278649600000000,  0.6290672899999999 ]
  mass: 15.999400
- symbol: O  # 100
  coordinates: [  0.4775362200000000,  0.1209327100000000,  0.3778649600000000 ]
  mass: 15.999400
- symbol: O  # 101
  coordinates: [  0.9200954000000000,  0.8750000000000000,  0.1700954000000000 ]
  mass: 15.999400
- symbol: O  # 102
  coordinates: [  0.1290672900000000,  0.2275362200000000,  0.6278649600000000 ]
  mass: 15.999400
- symbol: O  # 103
  coordinates: [  0.2275362200000000,  0.3721350400000000,  0.3709327100000000 ]
  mass: 15.999400
- symbol: O  # 104
  coordinates: [  0.6278649600000000,  0.1290672900000000,  0.2275362200000000 ]
  mass: 15.999400
- symbol: O  # 105
  coordinates: [  0.8299046000000000,  0.9200954000000000,  0.3750000000000000 ]
  mass: 15.999400
- symbol: O  # 106
  coordinates: [  0.8299046000000000,  0.0799046000000000,  0.1250000000000000 ]
  mass: 15.999400
- symbol: O  # 107
  coordinates: [  0.6700954000000000,  0.9200954000000000,  0.6250000000000000 ]
  mass: 15.999400
- symbol: O  # 108
  coordinates: [  0.0799046000000000,  0.1250000000000000,  0.8299046000000000 ]
  mass: 15.999400
- symbol: O  # 109
  coordinates: [  0.5799046000000000,  0.3750000000000000,  0.1700954000000000 ]
  mass: 15.999400
- symbol: O  # 110
  coordinates: [  0.1250000000000000,  0.1700954000000000,  0.4200954000000000 ]
  mass: 15.999400
- symbol: O  # 111
  coordinates: [  0.3750000000000000,  0.1700954000000000,  0.5799046000000000 ]
  mass: 15.999400
- symbol: O  # 112
  coordinates: [  0.6250000000000000,  0.3299046000000000,  0.5799046000000000 ]
  mass: 15.999400
- symbol: O  # 113
  coordinates: [  0.4200954000000000,  0.1250000000000000,  0.1700954000000000 ]
  mass: 15.999400
- symbol: O  # 114
  coordinates: [  0.3750000000000000,  0.8299046000000000,  0.9200954000000000 ]
  mass: 15.999400
- symbol: O  # 115
  coordinates: [  0.4200954000000000,  0.8750000000000000,  0.3299046000000000 ]
  mass: 15.999400
- symbol: O  # 116
  coordinates: [  0.1700954000000000,  0.5799046000000000,  0.3750000000000000 ]
  mass: 15.999400
- symbol: O  # 117
  coordinates: [  0.1700954000000000,  0.0799046000000000,  0.6250000000000000 ]
  mass: 15.999400
- symbol: O  # 118
  coordinates: [  0.1700954000000000,  0.9200954000000000,  0.8750000000000000 ]
  mass: 15.999400
- symbol: O  # 119
  coordinates: [  0.3299046000000000,  0.0799046000000000,  0.3750000000000000 ]
  mass: 15.999400
- symbol: O  # 120
  coordinates: [  0.8721350400000000,  0.1290672900000000,  0.7724637800000000 ]
  mass: 15.999400
- symbol: O  # 121
  coordinates: [  0.3778649600000000,  0.4775362200000000,  0.1209327100000000 ]
  mass: 15.999400
- symbol: O  # 122
  coordinates: [  0.9200954000000000,  0.1250000000000000,  0.3299046000000000 ]
  mass: 15.999400
- symbol: O  # 123
  coordinates: [  0.3750000000000000,  0.3299046000000000,  0.0799046000000000 ]
  mass: 15.999400
- symbol: O  # 124
  coordinates: [  0.1250000000000000,  0.3299046000000000,  0.9200954000000000 ]
  mass: 15.999400
- symbol: O  # 125
  coordinates: [  0.8750000000000000,  0.1700954000000000,  0.9200954000000000 ]
  mass: 15.999400
- symbol: O  # 126
  coordinates: [  0.0799046000000000,  0.3750000000000000,  0.3299046000000000 ]
  mass: 15.999400
- symbol: O  # 127
  coordinates: [  0.1250000000000000,  0.6700954000000000,  0.5799046000000000 ]
  mass: 15.999400
- symbol: O  # 128
  coordinates: [  0.3299046000000000,  0.9200954000000000,  0.1250000000000000 ]
  mass: 15.999400
- symbol: O  # 129
  coordinates: [  0.4775362200000000,  0.3790672900000000,  0.8778649600000000 ]
  mass: 15.999400
- symbol: O  # 130
  coordinates: [  0.8709327100000001,  0.2275362200000000,  0.1278649600000000 ]
  mass: 15.999400
- symbol: O  # 131
  coordinates: [  0.1290672900000000,  0.2724637800000000,  0.1278649600000000 ]
  mass: 15.999400
- symbol: O  # 132
  coordinates: [  0.7275362200000000,  0.6278649600000000,  0.3709327100000000 ]
  mass: 15.999400
- symbol: O  # 133
  coordinates: [  0.7275362200000000,  0.3721350400000000,  0.1290672900000000 ]
  mass: 15.999400
- symbol: O  # 134
  coordinates: [  0.1278649600000000,  0.1290672900000000,  0.2724637800000000 ]
  mass: 15.999400
- symbol: O  # 135
  coordinates: [  0.8721350400000000,  0.6290672899999999,  0.2275362200000000 ]
  mass: 15.999400
- symbol: O  # 136
  coordinates: [  0.1221350400000000,  0.9775362200000000,  0.1209327100000000 ]
  mass: 15.999400
- symbol: O  # 137
  coordinates: [  0.3790672900000000,  0.1221350400000000,  0.0224637800000000 ]
  mass: 15.999400
- symbol: O  # 138
  coordinates: [  0.8778649600000000,  0.4775362200000000,  0.3790672900000000 ]
  mass: 15.999400
- symbol: O  # 139
  coordinates: [  0.8790672899999999,  0.3778649600000000,  0.9775362200000000 ]
  mass: 15.999400
- symbol: O  # 140
  coordinates: [  0.8778649600000000,  0.5224637800000000,  0.1209327100000000 ]
  mass: 15.999400
- symbol: O  # 141
  coordinates: [  0.1209327100000000,  0.1221350400000000,  0.9775362200000000 ]
  mass: 15.999400
- symbol: O  # 142
  coordinates: [  0.1209327100000000,  0.8778649600000000,  0.5224637800000000 ]
  mass: 15.999400
- symbol: O  # 143
  coordinates: [  0.6221350400000000,  0.5224637800000000,  0.8790672899999999 ]
  mass: 15.999400
- symbol: O  # 144
  coordinates: [  0.0224637800000000,  0.6209327100000001,  0.3778649600000000 ]
  mass: 15.999400
- symbol: O  # 145
  coordinates: [  0.1290672900000000,  0.7275362200000000,  0.3721350400000000 ]
  mass: 15.999400
- symbol: O  # 146
  coordinates: [  0.9775362200000000,  0.1209327100000000,  0.1221350400000000 ]
  mass: 15.999400
- symbol: O  # 147
  coordinates: [  0.7724637800000000,  0.3721350400000000,  0.8709327100000001 ]
  mass: 15.999400
- symbol: O  # 148
  coordinates: [  0.0224637800000000,  0.3790672900000000,  0.1221350400000000 ]
  mass: 15.999400
- symbol: O  # 149
  coordinates: [  0.6278649600000000,  0.3709327100000000,  0.7275362200000000 ]
  mass: 15.999400
- symbol: O  # 150
  coordinates: [  0.3709327100000000,  0.2724637800000000,  0.8721350400000000 ]
  mass: 15.999400
- symbol: O  # 151
  coordinates: [  0.2724637800000000,  0.1278649600000000,  0.1290672900000000 ]
  mass: 15.999400
- symbol: O  # 152
  coordinates: [  0.8721350400000000,  0.3709327100000000,  0.2724637800000000 ]
  mass: 15.999400
- symbol: O  # 153
  coordinates: [  0.5224637800000000,  0.6209327100000001,  0.1221350400000000 ]
  mass: 15.999400
- symbol: O  # 154
  coordinates: [  0.1290672900000000,  0.7724637800000000,  0.8721350400000000 ]
  mass: 15.999400
- symbol: O  # 155
  coordinates: [  0.8709327100000001,  0.7275362200000000,  0.8721350400000000 ]
  mass: 15.999400
- symbol: O  # 156
  coordinates: [  0.2724637800000000,  0.3721350400000000,  0.6290672899999999 ]
  mass: 15.999400
- symbol: O  # 157
  coordinates: [  0.2724637800000000,  0.6278649600000000,  0.8709327100000001 ]
  mass: 15.999400
- symbol: O  # 158
  coordinates: [  0.8721350400000000,  0.8709327100000001,  0.7275362200000000 ]
  mass: 15.999400
- symbol: O  # 159
  coordinates: [  0.1278649600000000,  0.3709327100000000,  0.7724637800000000 ]
  mass: 15.999400
- symbol: O  # 160
  coordinates: [  0.8778649600000000,  0.0224637800000000,  0.8790672899999999 ]
  mass: 15.999400
- symbol: O  # 161
  coordinates: [  0.6209327100000001,  0.8778649600000000,  0.9775362200000000 ]
  mass: 15.999400
- symbol: O  # 162
  coordinates: [  0.1221350400000000,  0.5224637800000000,  0.6209327100000001 ]
  mass: 15.999400
- symbol: O  # 163
  coordinates: [  0.1209327100000000,  0.6221350400000000,  0.0224637800000000 ]
  mass: 15.999400
- symbol: O  # 164
  coordinates: [  0.1221350400000000,  0.4775362200000000,  0.8790672899999999 ]
  mass: 15.999400
- symbol: O  # 165
  coordinates: [  0.8790672899999999,  0.8778649600000000,  0.0224637800000000 ]
  mass: 15.999400
- symbol: O  # 166
  coordinates: [  0.8790672899999999,  0.1221350400000000,  0.4775362200000000 ]
  mass: 15.999400
- symbol: O  # 167
  coordinates: [  0.0799046000000000,  0.6250000000000000,  0.1700954000000000 ]
  mass: 15.999400
- symbol: O  # 168
  coordinates: [  0.9775362200000000,  0.3790672900000000,  0.6221350400000000 ]
  mass: 15.999400
- symbol: O  # 169
  coordinates: [  0.8709327100000001,  0.2724637800000000,  0.6278649600000000 ]
  mass: 15.999400
- symbol: O  # 170
  coordinates: [  0.0224637800000000,  0.8790672899999999,  0.8778649600000000 ]
  mass: 15.999400
- symbol: O  # 171
  coordinates: [  0.2275362200000000,  0.6278649600000000,  0.1290672900000000 ]
  mass: 15.999400
- symbol: O  # 172
  coordinates: [  0.9775362200000000,  0.6209327100000001,  0.8778649600000000 ]
  mass: 15.999400
- symbol: O  # 173
  coordinates: [  0.4200954000000000,  0.3750000000000000,  0.6700954000000000 ]
  mass: 15.999400
- symbol: O  # 174
  coordinates: [  0.6290672899999999,  0.7275362200000000,  0.1278649600000000 ]
  mass: 15.999400
- symbol: O  # 175
  coordinates: [  0.7275362200000000,  0.8721350400000000,  0.8709327100000001 ]
  mass: 15.999400
- symbol: O  # 176
  coordinates: [  0.1278649600000000,  0.6290672899999999,  0.7275362200000000 ]
  mass: 15.999400
- symbol: O  # 177
  coordinates: [  0.3299046000000000,  0.4200954000000000,  0.8750000000000000 ]
  mass: 15.999400
- symbol: O  # 178
  coordinates: [  0.3299046000000000,  0.5799046000000000,  0.6250000000000000 ]
  mass: 15.999400
- symbol: O  # 179
  coordinates: [  0.1700954000000000,  0.4200954000000000,  0.1250000000000000 ]
  mass: 15.999400
- symbol: O  # 180
  coordinates: [  0.5799046000000000,  0.6250000000000000,  0.3299046000000000 ]
  mass: 15.999400
- symbol: O  # 181
  coordinates: [  0.0799046000000000,  0.8750000000000000,  0.6700954000000000 ]
  mass: 15.999400
- symbol: O  # 182
  coordinates: [  0.6250000000000000,  0.6700954000000000,  0.9200954000000000 ]
  mass: 15.999400
- symbol: O  # 183
  coordinates: [  0.8750000000000000,  0.6700954000000000,  0.0799046000000000 ]
  mass: 15.999400
- symbol: O  # 184
  coordinates: [  0.1250000000000000,  0.8299046000000000,  0.0799046000000000 ]
  mass: 15.999400
- symbol: O  # 185
  coordinates: [  0.9200954000000000,  0.6250000000000000,  0.6700954000000000 ]
  mass: 15.999400
- symbol: O  # 186
  coordinates: [  0.8750000000000000,  0.3299046000000000,  0.4200954000000000 ]
  mass: 15.999400
- symbol: O  # 187
  coordinates: [  0.9200954000000000,  0.3750000000000000,  0.8299046000000000 ]
  mass: 15.999400
- symbol: O  # 188
  coordinates: [  0.6700954000000000,  0.0799046000000000,  0.8750000000000000 ]
  mass: 15.999400
- symbol: O  # 189
  coordinates: [  0.6700954000000000,  0.5799046000000000,  0.1250000000000000 ]
  mass: 15.999400
- symbol: O  # 190
  coordinates: [  0.6700954000000000,  0.4200954000000000,  0.3750000000000000 ]
  mass: 15.999400
- symbol: O  # 191
  coordinates: [  0.8299046000000000,  0.5799046000000000,  0.8750000000000000 ]
  mass: 15.999400
- symbol: O  # 192
  coordinates: [  0.3721350400000000,  0.6290672899999999,  0.2724637800000000 ]
  mass: 15.999400
- symbol: Na # 193
  coordinates: [  0.6250000000000000,  0.3750000000000000,  0.8750000000000000 ]
  mass: 22.989769
- symbol: Na # 194
  coordinates: [  0.3750000000000000,  0.8750000000000000,  0.6250000000000000 ]
  mass: 22.989769
- symbol: Na # 195
  coordinates: [  0.6250000000000000,  0.6250000000000000,  0.6250000000000000 ]
  mass: 22.989769
- symbol: Na # 196
  coordinates: [  0.8750000000000000,  0.6250000000000000,  0.3750000000000000 ]
  mass: 22.989769
- symbol: Na # 197
  coordinates: [  0.3750000000000000,  0.6250000000000000,  0.1250000000000000 ]
  mass: 22.989769
- symbol: Na # 198
  coordinates: [  0.6250000000000000,  0.1250000000000000,  0.3750000000000000 ]
  mass: 22.989769
- symbol: Na # 199
  coordinates: [  0.3750000000000000,  0.3750000000000000,  0.3750000000000000 ]
  mass: 22.989769
- symbol: Na # 200
  coordinates: [  0.6250000000000000,  0.8750000000000000,  0.1250000000000000 ]
  mass: 22.989769
- symbol: Na # 201
  coordinates: [  0.1250000000000000,  0.8750000000000000,  0.3750000000000000 ]
  mass: 22.989769
- symbol: Na # 202
  coordinates: [  0.8750000000000000,  0.3750000000000000,  0.1250000000000000 ]
  mass: 22.989769
- symbol: Na # 203
  coordinates: [  0.1250000000000000,  0.1250000000000000,  0.1250000000000000 ]
  mass: 22.989769
- symbol: Na # 204
  coordinates: [  0.3750000000000000,  0.1250000000000000,  0.8750000000000000 ]
  mass: 22.989769
- symbol: Na # 205
  coordinates: [  0.8750000000000000,  0.1250000000000000,  0.6250000000000000 ]
  mass: 22.989769
- symbol: Na # 206
  coordinates: [  0.1250000000000000,  0.6250000000000000,  0.8750000000000000 ]
  mass: 22.989769
- symbol: Na # 207
  coordinates: [  0.8750000000000000,  0.8750000000000000,  0.8750000000000000 ]
  mass: 22.989769
- symbol: Na # 208
  coordinates: [  0.1250000000000000,  0.3750000000000000,  0.6250000000000000 ]
  mass: 22.989769
- symbol: Ba # 209
  coordinates: [  0.5000000000000000,  0.2500000000000000,  0.2489943000000000 ]
  mass: 137.327000
- symbol: Ba # 210
  coordinates: [  0.5000000000000000,  0.7500000000000000,  0.9989943000000000 ]
  mass: 137.327000
- symbol: Ba # 211
  coordinates: [  0.2500000000000000,  0.7510057000000000,  0.0000000000000000 ]
  mass: 137.327000
- symbol: Ba # 212
  coordinates: [  0.7510057000000000,  0.0000000000000000,  0.2500000000000000 ]
  mass: 137.327000
- symbol: Ba # 213
  coordinates: [  0.2500000000000000,  0.2489943000000000,  0.5000000000000000 ]
  mass: 137.327000
- symbol: Ba # 214
  coordinates: [  0.7489943000000000,  0.0000000000000000,  0.7500000000000000 ]
  mass: 137.327000
- symbol: Ba # 215
  coordinates: [  0.4989943000000000,  0.0000000000000000,  0.2500000000000000 ]
  mass: 137.327000
- symbol: Ba # 216
  coordinates: [  0.0010057000000000,  0.0000000000000000,  0.7500000000000000 ]
  mass: 137.327000
- symbol: Ba # 217
  coordinates: [  0.7500000000000000,  0.9989943000000000,  0.5000000000000000 ]
  mass: 137.327000
- symbol: Ba # 218
  coordinates: [  0.7500000000000000,  0.0010057000000000,  0.0000000000000000 ]
  mass: 137.327000
- symbol: Ba # 219
  coordinates: [  0.5000000000000000,  0.2500000000000000,  0.5010057000000000 ]
  mass: 137.327000
- symbol: Ba # 220
  coordinates: [  0.5000000000000000,  0.7500000000000000,  0.2510057000000000 ]
  mass: 137.327000
- symbol: Ba # 221
  coordinates: [  0.5000000000000000,  0.7500000000000000,  0.7510057000000000 ]
  mass: 137.327000
- symbol: Ba # 222
  coordinates: [  0.5000000000000000,  0.2500000000000000,  0.0010057000000000 ]
  mass: 137.327000
- symbol: Ba # 223
  coordinates: [  0.7500000000000000,  0.2489943000000000,  0.0000000000000000 ]
  mass: 137.327000
- symbol: Ba # 224
  coordinates: [  0.2489943000000000,  0.0000000000000000,  0.7500000000000000 ]
  mass: 137.327000
- symbol: Ba # 225
  coordinates: [  0.7500000000000000,  0.7510057000000000,  0.5000000000000000 ]
  mass: 137.327000
- symbol: Ba # 226
  coordinates: [  0.2510057000000000,  0.0000000000000000,  0.2500000000000000 ]
  mass: 137.327000
- symbol: Ba # 227
  coordinates: [  0.5010057000000000,  0.0000000000000000,  0.7500000000000000 ]
  mass: 137.327000
- symbol: Ba # 228
  coordinates: [  0.9989943000000000,  0.0000000000000000,  0.2500000000000000 ]
  mass: 137.327000
- symbol: Ba # 229
  coordinates: [  0.2500000000000000,  0.0010057000000000,  0.5000000000000000 ]
  mass: 137.327000
- symbol: Ba # 230
  coordinates: [  0.2500000000000000,  0.9989943000000000,  0.0000000000000000 ]
  mass: 137.327000
- symbol: Ba # 231
  coordinates: [  0.5000000000000000,  0.7500000000000000,  0.4989943000000000 ]
  mass: 137.327000
- symbol: Ba # 232
  coordinates: [  0.5000000000000000,  0.2500000000000000,  0.7489943000000000 ]
  mass: 137.327000
- symbol: Ba # 233
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.0000000000000000 ]
  mass: 137.327000
- symbol: Ba # 234
  coordinates: [  0.7500000000000000,  0.2500000000000000,  0.2500000000000000 ]
  mass: 137.327000
- symbol: Ba # 235
  coordinates: [  0.7500000000000000,  0.7500000000000000,  0.2500000000000000 ]
  mass: 137.327000
- symbol: Ba # 236
  coordinates: [  0.2500000000000000,  0.2500000000000000,  0.2500000000000000 ]
  mass: 137.327000
- symbol: Ba # 237
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 137.327000
- symbol: Ba # 238
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.5000000000000000 ]
  mass: 137.327000
- symbol: Ba # 239
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 137.327000
- symbol: Ba # 240
  coordinates: [  0.2500000000000000,  0.7500000000000000,  0.2500000000000000 ]
  mass: 137.327000
- symbol: Ba # 241
  coordinates: [  0.0000000000000000,  0.7500000000000000,  0.7489943000000000 ]
  mass: 137.327000
- symbol: Ba # 242
  coordinates: [  0.0000000000000000,  0.2500000000000000,  0.4989943000000000 ]
  mass: 137.327000
- symbol: Ba # 243
  coordinates: [  0.7500000000000000,  0.2510057000000000,  0.5000000000000000 ]
  mass: 137.327000
- symbol: Ba # 244
  coordinates: [  0.2510057000000000,  0.5000000000000000,  0.7500000000000000 ]
  mass: 137.327000
- symbol: Ba # 245
  coordinates: [  0.7500000000000000,  0.7489943000000000,  0.0000000000000000 ]
  mass: 137.327000
- symbol: Ba # 246
  coordinates: [  0.2489943000000000,  0.5000000000000000,  0.2500000000000000 ]
  mass: 137.327000
- symbol: Ba # 247
  coordinates: [  0.9989943000000000,  0.5000000000000000,  0.7500000000000000 ]
  mass: 137.327000
- symbol: Ba # 248
  coordinates: [  0.5010057000000000,  0.5000000000000000,  0.2500000000000000 ]
  mass: 137.327000
- symbol: Ba # 249
  coordinates: [  0.2500000000000000,  0.4989943000000000,  0.0000000000000000 ]
  mass: 137.327000
- symbol: Ba # 250
  coordinates: [  0.2500000000000000,  0.5010057000000000,  0.5000000000000000 ]
  mass: 137.327000
- symbol: Ba # 251
  coordinates: [  0.0000000000000000,  0.7500000000000000,  0.0010057000000000 ]
  mass: 137.327000
- symbol: Ba # 252
  coordinates: [  0.0000000000000000,  0.2500000000000000,  0.7510057000000000 ]
  mass: 137.327000
- symbol: Ba # 253
  coordinates: [  0.0000000000000000,  0.2500000000000000,  0.2510057000000000 ]
  mass: 137.327000
- symbol: Ba # 254
  coordinates: [  0.0000000000000000,  0.7500000000000000,  0.5010057000000000 ]
  mass: 137.327000
- symbol: Ba # 255
  coordinates: [  0.2500000000000000,  0.7489943000000000,  0.5000000000000000 ]
  mass: 137.327000
- symbol: Ba # 256
  coordinates: [  0.7489943000000000,  0.5000000000000000,  0.2500000000000000 ]
  mass: 137.327000
- symbol: Ba # 257
  coordinates: [  0.2500000000000000,  0.2510057000000000,  0.0000000000000000 ]
  mass: 137.327000
- symbol: Ba # 258
  coordinates: [  0.7510057000000000,  0.5000000000000000,  0.7500000000000000 ]
  mass: 137.327000
- symbol: Ba # 259
  coordinates: [  0.0010057000000000,  0.5000000000000000,  0.2500000000000000 ]
  mass: 137.327000
- symbol: Ba # 260
  coordinates: [  0.4989943000000000,  0.5000000000000000,  0.7500000000000000 ]
  mass: 137.327000
- symbol: Ba # 261
  coordinates: [  0.7500000000000000,  0.5010057000000000,  0.0000000000000000 ]
  mass: 137.327000
- symbol: Ba # 262
  coordinates: [  0.7500000000000000,  0.4989943000000000,  0.5000000000000000 ]
  mass: 137.327000
- symbol: Ba # 263
  coordinates: [  0.0000000000000000,  0.2500000000000000,  0.9989943000000000 ]
  mass: 137.327000
- symbol: Ba # 264
  coordinates: [  0.0000000000000000,  0.7500000000000000,  0.2489943000000000 ]
  mass: 137.327000
- symbol: Ba # 265
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 137.327000
- symbol: Ba # 266
  coordinates: [  0.2500000000000000,  0.7500000000000000,  0.7500000000000000 ]
  mass: 137.327000
- symbol: Ba # 267
  coordinates: [  0.2500000000000000,  0.2500000000000000,  0.7500000000000000 ]
  mass: 137.327000
- symbol: Ba # 268
  coordinates: [  0.7500000000000000,  0.7500000000000000,  0.7500000000000000 ]
  mass: 137.327000
- symbol: Ba # 269
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.5000000000000000 ]
  mass: 137.327000
- symbol: Ba # 270
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 137.327000
- symbol: Ba # 271
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.0000000000000000 ]
  mass: 137.327000
- symbol: Ba # 272
  coordinates: [  0.7500000000000000,  0.2500000000000000,  0.7500000000000000 ]
  mass: 137.327000
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
- 177
- 178
- 179
- 180
- 181
- 182
- 183
- 184
- 185
- 186
- 187
- 188
- 189
- 190
- 191
- 192
- 193
- 194
- 195
- 196
- 197
- 198
- 199
- 200
- 201
- 202
- 203
- 204
- 205
- 206
- 207
- 208
- 209
- 210
- 211
- 212
- 213
- 214
- 215
- 216
- 217
- 218
- 219
- 220
- 221
- 222
- 223
- 224
- 225
- 226
- 227
- 228
- 229
- 230
- 231
- 232
- 233
- 234
- 235
- 236
- 237
- 238
- 239
- 240
- 241
- 242
- 243
- 244
- 245
- 246
- 247
- 248
- 249
- 250
- 251
- 252
- 253
- 254
- 255
- 256
- 257
- 258
- 259
- 260
- 261
- 262
- 263
- 264
- 265
- 266
- 267
- 268
- 269
- 270
- 271
- 272

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