Materials id 31307 / Ba2SnSe5 / P2_12_12_1 (19)

Phonon band structure

../../_images/mp-31307-band.png

Phonon DOS

../../_images/mp-31307-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-31307-tprops.png

POSCAR.yaml

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

lattice:
- [    12.3476392700000002,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,    17.1206326000000004,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    17.9987003500000000 ] # c
points:
- symbol: Se # 1
  coordinates: [  0.3594820900000000,  0.8262787700000001,  0.8701400500000001 ]
  mass: 78.960000
- symbol: Se # 2
  coordinates: [  0.8594820900000000,  0.6737212299999999,  0.1298599500000000 ]
  mass: 78.960000
- symbol: Se # 3
  coordinates: [  0.6405179100000000,  0.3262787700000000,  0.6298599499999999 ]
  mass: 78.960000
- symbol: Se # 4
  coordinates: [  0.1405179100000000,  0.1737212300000000,  0.3701400500000000 ]
  mass: 78.960000
- symbol: Se # 5
  coordinates: [  0.3655631100000000,  0.8228254900000000,  0.6250647900000000 ]
  mass: 78.960000
- symbol: Se # 6
  coordinates: [  0.8655631100000000,  0.6771745100000000,  0.3749352100000000 ]
  mass: 78.960000
- symbol: Se # 7
  coordinates: [  0.6344368900000000,  0.3228254900000000,  0.8749352100000000 ]
  mass: 78.960000
- symbol: Se # 8
  coordinates: [  0.1344368900000000,  0.1771745100000000,  0.1250647900000000 ]
  mass: 78.960000
- symbol: Se # 9
  coordinates: [  0.0128759900000000,  0.9254011400000000,  0.8684867700000000 ]
  mass: 78.960000
- symbol: Se # 10
  coordinates: [  0.5128759899999999,  0.5745988600000000,  0.1315132300000000 ]
  mass: 78.960000
- symbol: Se # 11
  coordinates: [  0.9871240100000001,  0.4254011400000000,  0.6315132300000000 ]
  mass: 78.960000
- symbol: Se # 12
  coordinates: [  0.4871240100000000,  0.0745988600000000,  0.3684867700000000 ]
  mass: 78.960000
- symbol: Se # 13
  coordinates: [  0.5052329100000000,  0.5744039700000000,  0.3782973600000000 ]
  mass: 78.960000
- symbol: Se # 14
  coordinates: [  0.0052329100000000,  0.9255960300000000,  0.6217026400000000 ]
  mass: 78.960000
- symbol: Se # 15
  coordinates: [  0.4947670900000000,  0.0744039700000000,  0.1217026400000000 ]
  mass: 78.960000
- symbol: Se # 16
  coordinates: [  0.9947670900000000,  0.4255960300000000,  0.8782973600000000 ]
  mass: 78.960000
- symbol: Se # 17
  coordinates: [  0.3817281900000000,  0.8148021100000000,  0.3725041000000000 ]
  mass: 78.960000
- symbol: Se # 18
  coordinates: [  0.8817281900000000,  0.6851978900000000,  0.6274959000000000 ]
  mass: 78.960000
- symbol: Se # 19
  coordinates: [  0.6182718100000000,  0.3148021100000000,  0.1274959000000000 ]
  mass: 78.960000
- symbol: Se # 20
  coordinates: [  0.1182718100000000,  0.1851978900000000,  0.8725041000000000 ]
  mass: 78.960000
- symbol: Se # 21
  coordinates: [  0.8596642200000000,  0.6745748400000000,  0.8810580200000000 ]
  mass: 78.960000
- symbol: Se # 22
  coordinates: [  0.3596642200000000,  0.8254251600000000,  0.1189419800000000 ]
  mass: 78.960000
- symbol: Se # 23
  coordinates: [  0.1403357800000000,  0.1745748400000000,  0.6189419800000000 ]
  mass: 78.960000
- symbol: Se # 24
  coordinates: [  0.6403357800000000,  0.3254251600000000,  0.3810580200000000 ]
  mass: 78.960000
- symbol: Se # 25
  coordinates: [  0.4895334300000000,  0.5746167900000000,  0.6317024000000000 ]
  mass: 78.960000
- symbol: Se # 26
  coordinates: [  0.9895334300000000,  0.9253832100000000,  0.3682976000000000 ]
  mass: 78.960000
- symbol: Se # 27
  coordinates: [  0.5104665700000000,  0.0746167900000000,  0.8682976000000000 ]
  mass: 78.960000
- symbol: Se # 28
  coordinates: [  0.0104665700000000,  0.4253832100000000,  0.1317024000000000 ]
  mass: 78.960000
- symbol: Se # 29
  coordinates: [  0.6206583000000000,  0.7406033500000000,  0.7421897100000000 ]
  mass: 78.960000
- symbol: Se # 30
  coordinates: [  0.1206583000000000,  0.7593966500000000,  0.2578102900000000 ]
  mass: 78.960000
- symbol: Se # 31
  coordinates: [  0.3793417000000000,  0.2406033500000000,  0.7578102900000000 ]
  mass: 78.960000
- symbol: Se # 32
  coordinates: [  0.8793417000000000,  0.2593966500000000,  0.2421897100000000 ]
  mass: 78.960000
- symbol: Se # 33
  coordinates: [  0.1897437800000000,  0.6020375900000000,  0.6298159100000000 ]
  mass: 78.960000
- symbol: Se # 34
  coordinates: [  0.6897437800000000,  0.8979624100000000,  0.3701840900000000 ]
  mass: 78.960000
- symbol: Se # 35
  coordinates: [  0.8102562200000000,  0.1020375900000000,  0.8701840900000000 ]
  mass: 78.960000
- symbol: Se # 36
  coordinates: [  0.3102562200000000,  0.3979624100000000,  0.1298159100000000 ]
  mass: 78.960000
- symbol: Se # 37
  coordinates: [  0.5067446200000000,  0.5749448200000000,  0.8838767600000000 ]
  mass: 78.960000
- symbol: Se # 38
  coordinates: [  0.0067446200000000,  0.9250551800000000,  0.1161232400000000 ]
  mass: 78.960000
- symbol: Se # 39
  coordinates: [  0.4932553800000000,  0.0749448200000000,  0.6161232400000000 ]
  mass: 78.960000
- symbol: Se # 40
  coordinates: [  0.9932553800000000,  0.4250551800000000,  0.3838767600000000 ]
  mass: 78.960000
- symbol: Se # 41
  coordinates: [  0.2398202900000000,  0.9774829900000001,  0.2624365200000000 ]
  mass: 78.960000
- symbol: Se # 42
  coordinates: [  0.7398202900000000,  0.5225170099999999,  0.7375634800000000 ]
  mass: 78.960000
- symbol: Se # 43
  coordinates: [  0.7601797100000000,  0.4774829900000000,  0.2375634800000000 ]
  mass: 78.960000
- symbol: Se # 44
  coordinates: [  0.2601797100000000,  0.0225170100000000,  0.7624365200000000 ]
  mass: 78.960000
- symbol: Se # 45
  coordinates: [  0.6210980699999999,  0.7402799100000000,  0.5198100500000000 ]
  mass: 78.960000
- symbol: Se # 46
  coordinates: [  0.1210980700000000,  0.7597200900000000,  0.4801899500000000 ]
  mass: 78.960000
- symbol: Se # 47
  coordinates: [  0.3789019300000000,  0.2402799100000000,  0.9801899500000000 ]
  mass: 78.960000
- symbol: Se # 48
  coordinates: [  0.8789019300000001,  0.2597200900000000,  0.0198100500000000 ]
  mass: 78.960000
- symbol: Se # 49
  coordinates: [  0.1872179500000000,  0.6065472400000000,  0.8872078000000000 ]
  mass: 78.960000
- symbol: Se # 50
  coordinates: [  0.6872179500000000,  0.8934527600000000,  0.1127922000000000 ]
  mass: 78.960000
- symbol: Se # 51
  coordinates: [  0.8127820500000000,  0.1065472400000000,  0.6127922000000000 ]
  mass: 78.960000
- symbol: Se # 52
  coordinates: [  0.3127820500000000,  0.3934527600000000,  0.3872078000000000 ]
  mass: 78.960000
- symbol: Se # 53
  coordinates: [  0.1893452200000000,  0.6080122300000000,  0.3814440900000000 ]
  mass: 78.960000
- symbol: Se # 54
  coordinates: [  0.6893452200000000,  0.8919877700000000,  0.6185559100000000 ]
  mass: 78.960000
- symbol: Se # 55
  coordinates: [  0.8106547800000000,  0.1080122300000000,  0.1185559100000000 ]
  mass: 78.960000
- symbol: Se # 56
  coordinates: [  0.3106547800000000,  0.3919877700000000,  0.8814440900000000 ]
  mass: 78.960000
- symbol: Se # 57
  coordinates: [  0.2406584000000000,  0.9729685500000000,  0.4839583200000000 ]
  mass: 78.960000
- symbol: Se # 58
  coordinates: [  0.7406584000000001,  0.5270314500000000,  0.5160416799999999 ]
  mass: 78.960000
- symbol: Se # 59
  coordinates: [  0.7593415999999999,  0.4729685500000000,  0.0160416800000000 ]
  mass: 78.960000
- symbol: Se # 60
  coordinates: [  0.2593416000000000,  0.0270314500000000,  0.9839583200000001 ]
  mass: 78.960000
- symbol: Se # 61
  coordinates: [  0.8122497600000000,  0.1106222700000000,  0.3740559200000000 ]
  mass: 78.960000
- symbol: Se # 62
  coordinates: [  0.3122497600000000,  0.3893777300000000,  0.6259440800000000 ]
  mass: 78.960000
- symbol: Se # 63
  coordinates: [  0.1877502400000000,  0.6106222700000000,  0.1259440800000000 ]
  mass: 78.960000
- symbol: Se # 64
  coordinates: [  0.6877502400000000,  0.8893777300000000,  0.8740559200000000 ]
  mass: 78.960000
- symbol: Se # 65
  coordinates: [  0.2497822500000000,  0.4958330300000000,  0.5501933800000000 ]
  mass: 78.960000
- symbol: Se # 66
  coordinates: [  0.7497822500000000,  0.0041669700000000,  0.4498066200000000 ]
  mass: 78.960000
- symbol: Se # 67
  coordinates: [  0.7502177500000000,  0.9958330300000000,  0.9498066200000000 ]
  mass: 78.960000
- symbol: Se # 68
  coordinates: [  0.2502177500000000,  0.5041669700000000,  0.0501933800000000 ]
  mass: 78.960000
- symbol: Se # 69
  coordinates: [  0.2501556000000000,  0.4975267000000000,  0.8031452800000000 ]
  mass: 78.960000
- symbol: Se # 70
  coordinates: [  0.7501556000000000,  0.0024733000000000,  0.1968547200000000 ]
  mass: 78.960000
- symbol: Se # 71
  coordinates: [  0.7498444000000000,  0.9975267000000000,  0.6968547200000000 ]
  mass: 78.960000
- symbol: Se # 72
  coordinates: [  0.2498444000000000,  0.5024733000000000,  0.3031452800000000 ]
  mass: 78.960000
- symbol: Se # 73
  coordinates: [  0.1132440800000000,  0.7346619900000000,  0.9734896400000000 ]
  mass: 78.960000
- symbol: Se # 74
  coordinates: [  0.6132440800000000,  0.7653380100000000,  0.0265103600000000 ]
  mass: 78.960000
- symbol: Se # 75
  coordinates: [  0.8867559200000000,  0.2346619900000000,  0.5265103600000000 ]
  mass: 78.960000
- symbol: Se # 76
  coordinates: [  0.3867559200000000,  0.2653380100000000,  0.4734896400000000 ]
  mass: 78.960000
- symbol: Se # 77
  coordinates: [  0.1119554700000000,  0.7494101700000000,  0.7333823600000000 ]
  mass: 78.960000
- symbol: Se # 78
  coordinates: [  0.6119554699999999,  0.7505898300000000,  0.2666176400000000 ]
  mass: 78.960000
- symbol: Se # 79
  coordinates: [  0.8880445300000001,  0.2494101700000000,  0.7666176400000000 ]
  mass: 78.960000
- symbol: Se # 80
  coordinates: [  0.3880445300000000,  0.2505898300000000,  0.2333823600000000 ]
  mass: 78.960000
- symbol: Sn # 81
  coordinates: [  0.1859427200000000,  0.8715770000000000,  0.3726646500000000 ]
  mass: 118.710000
- symbol: Sn # 82
  coordinates: [  0.6859427200000000,  0.6284230000000000,  0.6273353500000000 ]
  mass: 118.710000
- symbol: Sn # 83
  coordinates: [  0.8140572800000000,  0.3715770000000000,  0.1273353500000000 ]
  mass: 118.710000
- symbol: Sn # 84
  coordinates: [  0.3140572800000000,  0.1284230000000000,  0.8726646500000000 ]
  mass: 118.710000
- symbol: Sn # 85
  coordinates: [  0.1808778100000000,  0.8648073100000000,  0.5767882300000000 ]
  mass: 118.710000
- symbol: Sn # 86
  coordinates: [  0.6808778100000000,  0.6351926900000000,  0.4232117700000000 ]
  mass: 118.710000
- symbol: Sn # 87
  coordinates: [  0.8191221900000000,  0.3648073100000000,  0.9232117700000000 ]
  mass: 118.710000
- symbol: Sn # 88
  coordinates: [  0.3191221900000000,  0.1351926900000000,  0.0767882300000000 ]
  mass: 118.710000
- symbol: Sn # 89
  coordinates: [  0.6796694800000000,  0.6294763300000000,  0.8291706500000000 ]
  mass: 118.710000
- symbol: Sn # 90
  coordinates: [  0.1796694800000000,  0.8705236700000000,  0.1708293500000000 ]
  mass: 118.710000
- symbol: Sn # 91
  coordinates: [  0.3203305200000000,  0.1294763300000000,  0.6708293500000000 ]
  mass: 118.710000
- symbol: Sn # 92
  coordinates: [  0.8203305200000000,  0.3705236700000000,  0.3291706500000000 ]
  mass: 118.710000
- symbol: Sn # 93
  coordinates: [  0.1527419800000000,  0.8163015800000000,  0.8574931600000000 ]
  mass: 118.710000
- symbol: Sn # 94
  coordinates: [  0.6527419800000001,  0.6836984200000000,  0.1425068400000000 ]
  mass: 118.710000
- symbol: Sn # 95
  coordinates: [  0.8472580199999999,  0.3163015800000000,  0.6425068400000000 ]
  mass: 118.710000
- symbol: Sn # 96
  coordinates: [  0.3472580200000000,  0.1836984200000000,  0.3574931600000000 ]
  mass: 118.710000
- symbol: Ba # 97
  coordinates: [  0.3642690600000000,  0.6766944300000000,  0.5036040000000001 ]
  mass: 137.327000
- symbol: Ba # 98
  coordinates: [  0.8642690600000000,  0.8233055700000000,  0.4963960000000000 ]
  mass: 137.327000
- symbol: Ba # 99
  coordinates: [  0.6357309400000000,  0.1766944300000000,  0.9963959999999999 ]
  mass: 137.327000
- symbol: Ba # 100
  coordinates: [  0.1357309400000000,  0.3233055700000000,  0.0036040000000000 ]
  mass: 137.327000
- symbol: Ba # 101
  coordinates: [  0.3599376000000000,  0.6768188300000000,  0.7546870400000000 ]
  mass: 137.327000
- symbol: Ba # 102
  coordinates: [  0.8599376000000000,  0.8231811700000000,  0.2453129600000000 ]
  mass: 137.327000
- symbol: Ba # 103
  coordinates: [  0.6400624000000000,  0.1768188300000000,  0.7453129600000000 ]
  mass: 137.327000
- symbol: Ba # 104
  coordinates: [  0.1400624000000000,  0.3231811700000000,  0.2546870400000000 ]
  mass: 137.327000
- symbol: Ba # 105
  coordinates: [  0.4963443800000000,  0.9276213200000000,  0.2438021500000000 ]
  mass: 137.327000
- symbol: Ba # 106
  coordinates: [  0.9963443800000000,  0.5723786800000000,  0.7561978499999999 ]
  mass: 137.327000
- symbol: Ba # 107
  coordinates: [  0.5036556200000000,  0.4276213200000000,  0.2561978500000000 ]
  mass: 137.327000
- symbol: Ba # 108
  coordinates: [  0.0036556200000000,  0.0723786800000000,  0.7438021500000001 ]
  mass: 137.327000
- symbol: Ba # 109
  coordinates: [  0.4892906200000000,  0.9346880600000000,  0.9944007600000000 ]
  mass: 137.327000
- symbol: Ba # 110
  coordinates: [  0.9892906200000000,  0.5653119400000000,  0.0055992400000000 ]
  mass: 137.327000
- symbol: Ba # 111
  coordinates: [  0.5107093800000000,  0.4346880600000000,  0.5055992400000000 ]
  mass: 137.327000
- symbol: Ba # 112
  coordinates: [  0.0107093800000000,  0.0653119400000000,  0.4944007600000000 ]
  mass: 137.327000
- symbol: Ba # 113
  coordinates: [  0.3651436000000000,  0.6758885400000000,  0.2526054000000000 ]
  mass: 137.327000
- symbol: Ba # 114
  coordinates: [  0.8651436000000000,  0.8241114600000000,  0.7473946000000000 ]
  mass: 137.327000
- symbol: Ba # 115
  coordinates: [  0.6348564000000000,  0.1758885400000000,  0.2473946000000000 ]
  mass: 137.327000
- symbol: Ba # 116
  coordinates: [  0.1348564000000000,  0.3241114600000000,  0.7526054000000000 ]
  mass: 137.327000
- symbol: Ba # 117
  coordinates: [  0.8678644599999999,  0.8185160300000000,  0.9964347900000000 ]
  mass: 137.327000
- symbol: Ba # 118
  coordinates: [  0.3678644600000000,  0.6814839700000000,  0.0035652100000000 ]
  mass: 137.327000
- symbol: Ba # 119
  coordinates: [  0.1321355400000000,  0.3185160300000000,  0.5035652100000000 ]
  mass: 137.327000
- symbol: Ba # 120
  coordinates: [  0.6321355400000001,  0.1814839700000000,  0.4964347900000000 ]
  mass: 137.327000
- symbol: Ba # 121
  coordinates: [  0.0027449800000000,  0.0680135800000000,  0.2460445100000000 ]
  mass: 137.327000
- symbol: Ba # 122
  coordinates: [  0.5027449800000000,  0.4319864200000000,  0.7539554900000000 ]
  mass: 137.327000
- symbol: Ba # 123
  coordinates: [  0.9972550200000000,  0.5680135800000000,  0.2539554900000000 ]
  mass: 137.327000
- symbol: Ba # 124
  coordinates: [  0.4972550200000000,  0.9319864200000000,  0.7460445100000000 ]
  mass: 137.327000
- symbol: Ba # 125
  coordinates: [  0.0046719900000000,  0.0710778100000000,  0.9941064900000000 ]
  mass: 137.327000
- symbol: Ba # 126
  coordinates: [  0.5046719900000000,  0.4289221900000000,  0.0058935100000000 ]
  mass: 137.327000
- symbol: Ba # 127
  coordinates: [  0.9953280100000000,  0.5710778100000000,  0.5058935100000000 ]
  mass: 137.327000
- symbol: Ba # 128
  coordinates: [  0.4953280100000000,  0.9289221900000000,  0.4941064900000000 ]
  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

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