Materials id 8796 / Sr2LiSc(B2O5)2 / P2_1/c (14)

Phonon band structure

../../_images/mp-8796-band.png

Phonon DOS

../../_images/mp-8796-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-8796-tprops.png

POSCAR.yaml

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

lattice:
- [    12.4590475999999999,     0.0000000000000000,    -0.0841351700000000 ] # a
- [     0.0000000000000000,     5.2230334300000001,     0.0000000000000000 ] # b
- [    -6.3796564299999998,     0.0000000000000000,    12.2298178800000006 ] # c
points:
- symbol: Li # 1
  coordinates: [  0.4770024300000000,  0.8981515500000000,  0.0989886900000000 ]
  mass: 6.941000
- symbol: Li # 2
  coordinates: [  0.4770024300000000,  0.6018484500000000,  0.5989886900000000 ]
  mass: 6.941000
- symbol: Li # 3
  coordinates: [  0.5229975700000000,  0.1018484500000000,  0.9010113100000000 ]
  mass: 6.941000
- symbol: Li # 4
  coordinates: [  0.5229975700000000,  0.3981515500000000,  0.4010113100000000 ]
  mass: 6.941000
- symbol: B  # 5
  coordinates: [  0.3956085700000000,  0.6392196400000000,  0.7944982000000000 ]
  mass: 10.811000
- symbol: B  # 6
  coordinates: [  0.1415295000000000,  0.8878059200000000,  0.0498304800000000 ]
  mass: 10.811000
- symbol: B  # 7
  coordinates: [  0.1415295000000000,  0.6121940800000000,  0.5498304800000000 ]
  mass: 10.811000
- symbol: B  # 8
  coordinates: [  0.8584705000000000,  0.1121940800000000,  0.9501695200000000 ]
  mass: 10.811000
- symbol: B  # 9
  coordinates: [  0.6043914300000000,  0.3607803600000000,  0.2055018000000000 ]
  mass: 10.811000
- symbol: B  # 10
  coordinates: [  0.3956085700000000,  0.8607803600000000,  0.2944982000000000 ]
  mass: 10.811000
- symbol: B  # 11
  coordinates: [  0.8584705000000000,  0.3878059200000000,  0.4501695200000000 ]
  mass: 10.811000
- symbol: B  # 12
  coordinates: [  0.6043914300000000,  0.1392196400000000,  0.7055018000000000 ]
  mass: 10.811000
- symbol: B  # 13
  coordinates: [  0.3713696800000000,  0.0807305200000000,  0.4500382100000000 ]
  mass: 10.811000
- symbol: B  # 14
  coordinates: [  0.6286303200000000,  0.5807305200000000,  0.0499617900000000 ]
  mass: 10.811000
- symbol: B  # 15
  coordinates: [  0.3713696800000000,  0.4192694800000000,  0.9500382100000000 ]
  mass: 10.811000
- symbol: B  # 16
  coordinates: [  0.6286303200000000,  0.9192694800000000,  0.5499617900000000 ]
  mass: 10.811000
- symbol: B  # 17
  coordinates: [  0.8567342000000000,  0.5579656300000000,  0.2729495600000000 ]
  mass: 10.811000
- symbol: B  # 18
  coordinates: [  0.1432658000000000,  0.0579656300000000,  0.2270504400000000 ]
  mass: 10.811000
- symbol: B  # 19
  coordinates: [  0.1432658000000000,  0.4420343700000000,  0.7270504400000000 ]
  mass: 10.811000
- symbol: B  # 20
  coordinates: [  0.8567342000000000,  0.9420343700000000,  0.7729495600000000 ]
  mass: 10.811000
- symbol: O  # 21
  coordinates: [  0.5735915700000001,  0.4076889200000000,  0.2855059700000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.3978750000000000,  0.4247649300000000,  0.8606701400000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.3978750000000000,  0.0752350700000000,  0.3606701400000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.6021250000000000,  0.5752350700000000,  0.1393298600000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.8601529400000000,  0.7865052100000000,  0.2262081600000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.1398470600000000,  0.2865052100000000,  0.2737918400000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.1398470600000000,  0.2134947900000000,  0.7737918400000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.8601529400000000,  0.7134947900000000,  0.7262081600000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.5735915700000001,  0.0923110800000000,  0.7855059700000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.6021250000000000,  0.9247649300000000,  0.6393298600000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.4264084300000000,  0.5923110800000000,  0.7144940300000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.4264084300000000,  0.9076889200000000,  0.2144940300000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.1259379000000000,  0.8346389800000000,  0.2691674400000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.8740621000000000,  0.3346389800000000,  0.2308325600000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.8740621000000000,  0.1653610200000000,  0.7308325600000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.1259379000000000,  0.6653610200000000,  0.7691674400000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.6231483000000000,  0.8161513200000000,  0.0037925100000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.3768517000000000,  0.3161513200000000,  0.4962074900000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.3768517000000000,  0.1838486800000000,  0.9962074900000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.6231483000000000,  0.6838486800000000,  0.5037925100000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.8643964500000000,  0.0055499100000000,  0.0434280600000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.1356035500000000,  0.5055499100000000,  0.4565719400000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.1356035500000000,  0.9944500900000000,  0.9565719400000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.8643964500000000,  0.4944500900000000,  0.5434280600000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.6351496700000000,  0.3755831700000000,  0.6832132600000000 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.3648503300000000,  0.8755831700000000,  0.8167867400000000 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.3648503300000000,  0.6244168300000000,  0.3167867400000000 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.6351496700000000,  0.1244168300000000,  0.1832132600000000 ]
  mass: 15.999400
- symbol: O  # 49
  coordinates: [  0.8699224200000000,  0.3650082900000000,  0.9363921200000000 ]
  mass: 15.999400
- symbol: O  # 50
  coordinates: [  0.1300775800000000,  0.8650082900000000,  0.5636078800000000 ]
  mass: 15.999400
- symbol: O  # 51
  coordinates: [  0.1300775800000000,  0.6349917100000000,  0.0636078800000000 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.8699224200000000,  0.1349917100000000,  0.4363921200000000 ]
  mass: 15.999400
- symbol: O  # 53
  coordinates: [  0.6607967900000000,  0.3684688900000000,  0.0116916700000000 ]
  mass: 15.999400
- symbol: O  # 54
  coordinates: [  0.3392032100000000,  0.8684688900000000,  0.4883083300000000 ]
  mass: 15.999400
- symbol: O  # 55
  coordinates: [  0.8424835100000000,  0.5722366500000000,  0.3678269000000000 ]
  mass: 15.999400
- symbol: O  # 56
  coordinates: [  0.6607967900000000,  0.1315311100000000,  0.5116916700000000 ]
  mass: 15.999400
- symbol: O  # 57
  coordinates: [  0.8424835100000000,  0.9277633500000000,  0.8678269000000000 ]
  mass: 15.999400
- symbol: O  # 58
  coordinates: [  0.1575164900000000,  0.4277633500000000,  0.6321731000000000 ]
  mass: 15.999400
- symbol: O  # 59
  coordinates: [  0.1575164900000000,  0.0722366500000000,  0.1321731000000000 ]
  mass: 15.999400
- symbol: O  # 60
  coordinates: [  0.3392032100000000,  0.6315311100000000,  0.9883083300000000 ]
  mass: 15.999400
- symbol: Sc # 61
  coordinates: [  0.2462981600000000,  0.9320100600000000,  0.8823336200000000 ]
  mass: 44.955912
- symbol: Sc # 62
  coordinates: [  0.7537018400000000,  0.4320100600000000,  0.6176663800000000 ]
  mass: 44.955912
- symbol: Sc # 63
  coordinates: [  0.7537018400000000,  0.0679899400000000,  0.1176663800000000 ]
  mass: 44.955912
- symbol: Sc # 64
  coordinates: [  0.2462981600000000,  0.5679899400000000,  0.3823336200000000 ]
  mass: 44.955912
- symbol: Sr # 65
  coordinates: [  0.0302252500000000,  0.0606362000000000,  0.3770007500000000 ]
  mass: 87.620000
- symbol: Sr # 66
  coordinates: [  0.0302252500000000,  0.4393638000000000,  0.8770007500000000 ]
  mass: 87.620000
- symbol: Sr # 67
  coordinates: [  0.9697747500000000,  0.9393638000000000,  0.6229992500000000 ]
  mass: 87.620000
- symbol: Sr # 68
  coordinates: [  0.9697747500000000,  0.5606362000000000,  0.1229992500000000 ]
  mass: 87.620000
- symbol: Sr # 69
  coordinates: [  0.6676951900000000,  0.8838279600000000,  0.3489114500000000 ]
  mass: 87.620000
- symbol: Sr # 70
  coordinates: [  0.3323048100000000,  0.3838279600000000,  0.1510885500000000 ]
  mass: 87.620000
- symbol: Sr # 71
  coordinates: [  0.3323048100000000,  0.1161720400000000,  0.6510885500000000 ]
  mass: 87.620000
- symbol: Sr # 72
  coordinates: [  0.6676951900000000,  0.6161720400000000,  0.8489114500000000 ]
  mass: 87.620000
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

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