Materials id 31307 / Ba2SnSe5 / P2_12_12_1 (19)¶
- Date page updated: 2018-4-17
- Space group type: P2_12_12_1 (19) / P 2ac 2ab
- Number of formula units (Z): 16
- Phonon raw data:
mp-31307-20180417.tar.lzma - Link to Materials Project: https://www.materialsproject.org/materials/mp-31307/
Phonon band structure¶
Phonon DOS¶
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.
