Materials id 554006 / SrCaSiO4 / Pna2_1 (33)

Phonon band structure

../../_images/mp-554006-band.png

Phonon DOS

../../_images/mp-554006-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-554006-tprops.png

POSCAR.yaml

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

lattice:
- [    20.8093207000000007,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,     9.3224022699999995,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,     5.5639842499999999 ] # c
points:
- symbol: Sr # 1
  coordinates: [  0.3904834000000000,  0.4226534300000000,  0.7362850100000000 ]
  mass: 87.620000
- symbol: Sr # 2
  coordinates: [  0.9432238800000000,  0.5752854400000000,  0.2100257000000000 ]
  mass: 87.620000
- symbol: Sr # 3
  coordinates: [  0.8904834000000000,  0.0773465700000000,  0.7362850100000000 ]
  mass: 87.620000
- symbol: Sr # 4
  coordinates: [  0.6095166000000000,  0.5773465700000000,  0.2362850100000000 ]
  mass: 87.620000
- symbol: Sr # 5
  coordinates: [  0.7775304200000001,  0.9258733400000000,  0.2610850700000000 ]
  mass: 87.620000
- symbol: Sr # 6
  coordinates: [  0.2775304200000000,  0.5741266600000000,  0.2610850700000000 ]
  mass: 87.620000
- symbol: Sr # 7
  coordinates: [  0.5567761200000000,  0.0752854400000000,  0.7100257000000000 ]
  mass: 87.620000
- symbol: Sr # 8
  coordinates: [  0.0567761200000000,  0.4247145600000000,  0.7100257000000000 ]
  mass: 87.620000
- symbol: Sr # 9
  coordinates: [  0.7224695799999999,  0.4258733400000000,  0.7610850700000000 ]
  mass: 87.620000
- symbol: Sr # 10
  coordinates: [  0.2224695800000000,  0.0741266600000000,  0.7610850700000000 ]
  mass: 87.620000
- symbol: Sr # 11
  coordinates: [  0.4432238800000000,  0.9247145600000000,  0.2100257000000000 ]
  mass: 87.620000
- symbol: Sr # 12
  coordinates: [  0.1095166000000000,  0.9226534300000000,  0.2362850100000000 ]
  mass: 87.620000
- symbol: Ca # 13
  coordinates: [  0.3351378600000000,  0.7952072100000001,  0.7583690800000000 ]
  mass: 40.078000
- symbol: Ca # 14
  coordinates: [  0.1648621400000000,  0.2952072100000000,  0.2583690800000000 ]
  mass: 40.078000
- symbol: Ca # 15
  coordinates: [  0.1682595100000000,  0.7009310700000000,  0.7518731500000000 ]
  mass: 40.078000
- symbol: Ca # 16
  coordinates: [  0.0032561100000000,  0.7992960900000000,  0.7075080300000000 ]
  mass: 40.078000
- symbol: Ca # 17
  coordinates: [  0.3317404900000000,  0.2009310700000000,  0.2518731500000000 ]
  mass: 40.078000
- symbol: Ca # 18
  coordinates: [  0.6682595099999999,  0.7990689300000000,  0.7518731500000000 ]
  mass: 40.078000
- symbol: Ca # 19
  coordinates: [  0.6648621400000000,  0.2047927900000000,  0.2583690800000000 ]
  mass: 40.078000
- symbol: Ca # 20
  coordinates: [  0.8351378600000000,  0.7047927899999999,  0.7583690800000000 ]
  mass: 40.078000
- symbol: Ca # 21
  coordinates: [  0.8317404900000001,  0.2990689300000000,  0.2518731500000000 ]
  mass: 40.078000
- symbol: Ca # 22
  coordinates: [  0.5032561100000000,  0.7007039100000000,  0.7075080300000000 ]
  mass: 40.078000
- symbol: Ca # 23
  coordinates: [  0.4967438900000000,  0.2992960900000000,  0.2075080300000000 ]
  mass: 40.078000
- symbol: Ca # 24
  coordinates: [  0.9967438900000000,  0.2007039100000000,  0.2075080300000000 ]
  mass: 40.078000
- symbol: Si # 25
  coordinates: [  0.5742932300000000,  0.4140813300000000,  0.7418194900000000 ]
  mass: 28.085500
- symbol: Si # 26
  coordinates: [  0.2571475500000000,  0.9161980500000000,  0.2499697200000000 ]
  mass: 28.085500
- symbol: Si # 27
  coordinates: [  0.0934134300000000,  0.5830320400000000,  0.2089492600000000 ]
  mass: 28.085500
- symbol: Si # 28
  coordinates: [  0.4257067700000000,  0.5859186700000000,  0.2418194900000000 ]
  mass: 28.085500
- symbol: Si # 29
  coordinates: [  0.9257067700000000,  0.9140813300000000,  0.2418194900000000 ]
  mass: 28.085500
- symbol: Si # 30
  coordinates: [  0.7428524500000000,  0.0838019500000000,  0.7499697200000000 ]
  mass: 28.085500
- symbol: Si # 31
  coordinates: [  0.5934134300000000,  0.9169679600000000,  0.2089492600000000 ]
  mass: 28.085500
- symbol: Si # 32
  coordinates: [  0.9065865700000000,  0.4169679600000000,  0.7089492600000000 ]
  mass: 28.085500
- symbol: Si # 33
  coordinates: [  0.4065865700000000,  0.0830320400000000,  0.7089492600000000 ]
  mass: 28.085500
- symbol: Si # 34
  coordinates: [  0.7571475500000000,  0.5838019500000000,  0.2499697200000000 ]
  mass: 28.085500
- symbol: Si # 35
  coordinates: [  0.2428524500000000,  0.4161980500000000,  0.7499697200000000 ]
  mass: 28.085500
- symbol: Si # 36
  coordinates: [  0.0742932300000000,  0.0859186700000000,  0.7418194900000000 ]
  mass: 28.085500
- symbol: O  # 37
  coordinates: [  0.1085595400000000,  0.1688741800000000,  0.9706438700000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.0501577300000000,  0.4339112400000000,  0.2070314400000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.7795297100000000,  0.9295393900000000,  0.8043933700000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.2526619700000000,  0.3085929500000000,  0.9812729400000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.6697808500000000,  0.0555297400000000,  0.6565344700000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.3302191500000000,  0.9444702600000000,  0.1565344700000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.2799606400000000,  0.3448537700000000,  0.5170448900000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.3914404600000000,  0.6688741800000000,  0.4706438700000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.5501577300000000,  0.0660887600000000,  0.2070314400000000 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.7200393600000000,  0.6551462300000001,  0.0170448900000000 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.5013512000000000,  0.4472661500000000,  0.8312285100000000 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.9986488000000000,  0.9472661500000000,  0.3312285100000000 ]
  mass: 15.999400
- symbol: O  # 49
  coordinates: [  0.8302191500000000,  0.5555297400000000,  0.1565344700000000 ]
  mass: 15.999400
- symbol: O  # 50
  coordinates: [  0.4498422700000000,  0.9339112400000000,  0.7070314400000000 ]
  mass: 15.999400
- symbol: O  # 51
  coordinates: [  0.0814623300000000,  0.1859375400000000,  0.5004289700000000 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.4312791600000000,  0.1868226400000000,  0.4882218000000000 ]
  mass: 15.999400
- symbol: O  # 53
  coordinates: [  0.9185376700000000,  0.8140624600000000,  0.0004289700000000 ]
  mass: 15.999400
- symbol: O  # 54
  coordinates: [  0.6125832000000000,  0.5663297700000000,  0.6966460500000000 ]
  mass: 15.999400
- symbol: O  # 55
  coordinates: [  0.6676587600000000,  0.9580570700000000,  0.1547317000000000 ]
  mass: 15.999400
- symbol: O  # 56
  coordinates: [  0.4986488000000000,  0.5527338500000000,  0.3312285100000000 ]
  mass: 15.999400
- symbol: O  # 57
  coordinates: [  0.4185376700000000,  0.6859375400000000,  0.0004289700000000 ]
  mass: 15.999400
- symbol: O  # 58
  coordinates: [  0.9312791600000000,  0.3131773600000000,  0.4882218000000000 ]
  mass: 15.999400
- symbol: O  # 59
  coordinates: [  0.0802629700000000,  0.6666605799999999,  0.4639375100000000 ]
  mass: 15.999400
- symbol: O  # 60
  coordinates: [  0.7473380300000000,  0.6914070500000000,  0.4812729400000000 ]
  mass: 15.999400
- symbol: O  # 61
  coordinates: [  0.2204702900000000,  0.0704606100000000,  0.3043933700000000 ]
  mass: 15.999400
- symbol: O  # 62
  coordinates: [  0.3874168000000000,  0.4336702300000000,  0.1966460500000000 ]
  mass: 15.999400
- symbol: O  # 63
  coordinates: [  0.9197370300000000,  0.3333394200000000,  0.9639375100000001 ]
  mass: 15.999400
- symbol: O  # 64
  coordinates: [  0.6085595400000000,  0.3311258200000000,  0.9706438700000000 ]
  mass: 15.999400
- symbol: O  # 65
  coordinates: [  0.9498422700000000,  0.5660887600000000,  0.7070314400000000 ]
  mass: 15.999400
- symbol: O  # 66
  coordinates: [  0.0013512000000000,  0.0527338500000000,  0.8312285100000000 ]
  mass: 15.999400
- symbol: O  # 67
  coordinates: [  0.7526619700000000,  0.1914070500000000,  0.9812729400000000 ]
  mass: 15.999400
- symbol: O  # 68
  coordinates: [  0.8914404600000000,  0.8311258200000000,  0.4706438700000000 ]
  mass: 15.999400
- symbol: O  # 69
  coordinates: [  0.5687208400000000,  0.8131773600000000,  0.9882218000000000 ]
  mass: 15.999400
- symbol: O  # 70
  coordinates: [  0.0687208400000000,  0.6868226400000000,  0.9882218000000000 ]
  mass: 15.999400
- symbol: O  # 71
  coordinates: [  0.5802629700000000,  0.8333394200000001,  0.4639375100000000 ]
  mass: 15.999400
- symbol: O  # 72
  coordinates: [  0.1125832000000000,  0.9336702300000000,  0.6966460500000000 ]
  mass: 15.999400
- symbol: O  # 73
  coordinates: [  0.2473380300000000,  0.8085929500000000,  0.4812729400000000 ]
  mass: 15.999400
- symbol: O  # 74
  coordinates: [  0.1697808500000000,  0.4444702600000000,  0.6565344700000000 ]
  mass: 15.999400
- symbol: O  # 75
  coordinates: [  0.2795297100000000,  0.5704606100000000,  0.8043933700000000 ]
  mass: 15.999400
- symbol: O  # 76
  coordinates: [  0.5814623300000000,  0.3140624600000000,  0.5004289700000000 ]
  mass: 15.999400
- symbol: O  # 77
  coordinates: [  0.8323412400000000,  0.4580570700000000,  0.6547317000000000 ]
  mass: 15.999400
- symbol: O  # 78
  coordinates: [  0.3323412400000000,  0.0419429300000000,  0.6547317000000000 ]
  mass: 15.999400
- symbol: O  # 79
  coordinates: [  0.2200393600000000,  0.8448537699999999,  0.0170448900000000 ]
  mass: 15.999400
- symbol: O  # 80
  coordinates: [  0.1676587600000000,  0.5419429300000000,  0.1547317000000000 ]
  mass: 15.999400
- symbol: O  # 81
  coordinates: [  0.4197370300000000,  0.1666605800000000,  0.9639375100000001 ]
  mass: 15.999400
- symbol: O  # 82
  coordinates: [  0.7204702900000000,  0.4295393900000000,  0.3043933700000000 ]
  mass: 15.999400
- symbol: O  # 83
  coordinates: [  0.7799606400000000,  0.1551462300000000,  0.5170448900000000 ]
  mass: 15.999400
- symbol: O  # 84
  coordinates: [  0.8874168000000000,  0.0663297700000000,  0.1966460500000000 ]
  mass: 15.999400
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

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