Materials id 561022 / SrMgF4 / P2_1 (4)

Phonon band structure

../../_images/mp-561022-band.png

Phonon DOS

../../_images/mp-561022-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-561022-tprops.png

POSCAR.yaml

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

lattice:
- [     7.4945258600000004,     0.0000000000000000,    -0.0048463800000000 ] # a
- [     0.0000000000000000,    16.8823888000000011,     0.0000000000000000 ] # b
- [    -1.9978186800000000,     0.0000000000000000,     7.5194712600000004 ] # c
points:
- symbol: Sr # 1
  coordinates: [  0.1551797500000000,  0.9974643000000000,  0.6624797100000001 ]
  mass: 87.620000
- symbol: Sr # 2
  coordinates: [  0.8552105100000000,  0.1675547800000000,  0.8417132000000001 ]
  mass: 87.620000
- symbol: Sr # 3
  coordinates: [  0.2126718500000000,  0.0164786900000000,  0.1832353900000000 ]
  mass: 87.620000
- symbol: Sr # 4
  coordinates: [  0.8340294000000000,  0.8325334900000000,  0.8351069500000000 ]
  mass: 87.620000
- symbol: Sr # 5
  coordinates: [  0.2315219000000000,  0.3528283100000000,  0.6823900500000000 ]
  mass: 87.620000
- symbol: Sr # 6
  coordinates: [  0.7684781000000001,  0.8528283100000000,  0.3176099500000000 ]
  mass: 87.620000
- symbol: Sr # 7
  coordinates: [  0.7873281500000000,  0.5164786900000000,  0.8167646100000000 ]
  mass: 87.620000
- symbol: Sr # 8
  coordinates: [  0.1659706000000000,  0.3325334900000000,  0.1648930500000000 ]
  mass: 87.620000
- symbol: Sr # 9
  coordinates: [  0.1447894900000000,  0.6675547800000000,  0.1582868000000000 ]
  mass: 87.620000
- symbol: Sr # 10
  coordinates: [  0.1813676500000000,  0.6786615600000000,  0.6673783300000000 ]
  mass: 87.620000
- symbol: Sr # 11
  coordinates: [  0.8448202500000001,  0.4974643000000000,  0.3375202900000000 ]
  mass: 87.620000
- symbol: Sr # 12
  coordinates: [  0.8186323500000000,  0.1786615600000000,  0.3326216700000000 ]
  mass: 87.620000
- symbol: Mg # 13
  coordinates: [  0.3269771300000000,  0.8551118400000000,  0.4557156500000000 ]
  mass: 24.305000
- symbol: Mg # 14
  coordinates: [  0.6563494800000000,  0.0234134300000000,  0.5412484400000001 ]
  mass: 24.305000
- symbol: Mg # 15
  coordinates: [  0.3267956700000000,  0.8578420900000000,  0.9563665700000000 ]
  mass: 24.305000
- symbol: Mg # 16
  coordinates: [  0.6732043300000000,  0.3578420900000000,  0.0436334300000000 ]
  mass: 24.305000
- symbol: Mg # 17
  coordinates: [  0.6677781200000000,  0.6917237000000001,  0.5403477900000000 ]
  mass: 24.305000
- symbol: Mg # 18
  coordinates: [  0.3398848700000000,  0.1908960400000000,  0.9563977000000000 ]
  mass: 24.305000
- symbol: Mg # 19
  coordinates: [  0.3436505200000000,  0.5234134300000000,  0.4587515600000000 ]
  mass: 24.305000
- symbol: Mg # 20
  coordinates: [  0.6607125000000000,  0.0227685500000000,  0.0378231300000000 ]
  mass: 24.305000
- symbol: Mg # 21
  coordinates: [  0.6601151300000000,  0.6908960400000000,  0.0436023000000000 ]
  mass: 24.305000
- symbol: Mg # 22
  coordinates: [  0.6730228700000001,  0.3551118400000000,  0.5442843500000000 ]
  mass: 24.305000
- symbol: Mg # 23
  coordinates: [  0.3392875000000000,  0.5227685500000000,  0.9621768700000000 ]
  mass: 24.305000
- symbol: Mg # 24
  coordinates: [  0.3322218800000000,  0.1917237000000000,  0.4596522100000000 ]
  mass: 24.305000
- symbol: F  # 25
  coordinates: [  0.8887896700000000,  0.0872082900000000,  0.5854515100000000 ]
  mass: 18.998403
- symbol: F  # 26
  coordinates: [  0.5712786700000000,  0.8045252800000000,  0.5523158100000000 ]
  mass: 18.998403
- symbol: F  # 27
  coordinates: [  0.0978089400000000,  0.9229741600000000,  0.9298594700000000 ]
  mass: 18.998403
- symbol: F  # 28
  coordinates: [  0.8294468300000000,  0.5979858700000000,  0.0996226200000000 ]
  mass: 18.998403
- symbol: F  # 29
  coordinates: [  0.2143877200000000,  0.4230688100000000,  0.9481159000000000 ]
  mass: 18.998403
- symbol: F  # 30
  coordinates: [  0.3839602200000000,  0.8696981400000000,  0.2195853200000000 ]
  mass: 18.998403
- symbol: F  # 31
  coordinates: [  0.7300927800000000,  0.6888970400000000,  0.8092851400000000 ]
  mass: 18.998403
- symbol: F  # 32
  coordinates: [  0.6636992900000001,  0.0471791200000000,  0.7902984500000000 ]
  mass: 18.998403
- symbol: F  # 33
  coordinates: [  0.2125416900000000,  0.7528985800000000,  0.4086969000000000 ]
  mass: 18.998403
- symbol: F  # 34
  coordinates: [  0.1112103300000000,  0.5872082900000000,  0.4145484900000000 ]
  mass: 18.998403
- symbol: F  # 35
  coordinates: [  0.4287213300000000,  0.3045252800000000,  0.4476841900000000 ]
  mass: 18.998403
- symbol: F  # 36
  coordinates: [  0.0995420000000000,  0.2574404400000000,  0.4286890900000000 ]
  mass: 18.998403
- symbol: F  # 37
  coordinates: [  0.5668573099999999,  0.1325233000000000,  0.0580265300000000 ]
  mass: 18.998403
- symbol: F  # 38
  coordinates: [  0.4179715400000000,  0.9714889300000000,  0.9528669800000000 ]
  mass: 18.998403
- symbol: F  # 39
  coordinates: [  0.5477499600000000,  0.1281847900000000,  0.4557608100000000 ]
  mass: 18.998403
- symbol: F  # 40
  coordinates: [  0.2699072200000000,  0.1888970400000000,  0.1907148600000000 ]
  mass: 18.998403
- symbol: F  # 41
  coordinates: [  0.8864396800000000,  0.7586583200000000,  0.1269012500000000 ]
  mass: 18.998403
- symbol: F  # 42
  coordinates: [  0.6156715400000000,  0.7065327600000000,  0.2806195900000000 ]
  mass: 18.998403
- symbol: F  # 43
  coordinates: [  0.5488942300000000,  0.7966070800000000,  0.9719136400000000 ]
  mass: 18.998403
- symbol: F  # 44
  coordinates: [  0.7874583100000000,  0.2528985800000000,  0.5913031000000000 ]
  mass: 18.998403
- symbol: F  # 45
  coordinates: [  0.1595180700000000,  0.7632381400000000,  0.9283122200000000 ]
  mass: 18.998403
- symbol: F  # 46
  coordinates: [  0.0951403100000000,  0.5820392700000000,  0.8846289200000000 ]
  mass: 18.998403
- symbol: F  # 47
  coordinates: [  0.6509617599999999,  0.0026064100000000,  0.2884579800000000 ]
  mass: 18.998403
- symbol: F  # 48
  coordinates: [  0.9021910600000000,  0.4229741600000000,  0.0701405300000000 ]
  mass: 18.998403
- symbol: F  # 49
  coordinates: [  0.3490382400000000,  0.5026064099999999,  0.7115420200000000 ]
  mass: 18.998403
- symbol: F  # 50
  coordinates: [  0.6160397800000000,  0.3696981400000000,  0.7804146800000000 ]
  mass: 18.998403
- symbol: F  # 51
  coordinates: [  0.4511057700000000,  0.2966070800000000,  0.0280863600000000 ]
  mass: 18.998403
- symbol: F  # 52
  coordinates: [  0.8404819300000000,  0.2632381400000000,  0.0716877800000000 ]
  mass: 18.998403
- symbol: F  # 53
  coordinates: [  0.9004580000000000,  0.7574404400000000,  0.5713109100000000 ]
  mass: 18.998403
- symbol: F  # 54
  coordinates: [  0.5784870800000000,  0.4668427800000000,  0.4933696800000000 ]
  mass: 18.998403
- symbol: F  # 55
  coordinates: [  0.7856122800000001,  0.9230688100000000,  0.0518841000000000 ]
  mass: 18.998403
- symbol: F  # 56
  coordinates: [  0.8216011800000000,  0.5961558700000000,  0.5599746500000000 ]
  mass: 18.998403
- symbol: F  # 57
  coordinates: [  0.3843284600000000,  0.2065327600000000,  0.7193804100000000 ]
  mass: 18.998403
- symbol: F  # 58
  coordinates: [  0.8292031500000000,  0.9315536900000000,  0.5986292300000000 ]
  mass: 18.998403
- symbol: F  # 59
  coordinates: [  0.2725221600000000,  0.8567770400000000,  0.6929038500000000 ]
  mass: 18.998403
- symbol: F  # 60
  coordinates: [  0.7274778400000000,  0.3567770400000000,  0.3070961500000000 ]
  mass: 18.998403
- symbol: F  # 61
  coordinates: [  0.1705531700000000,  0.0979858700000000,  0.9003773800000000 ]
  mass: 18.998403
- symbol: F  # 62
  coordinates: [  0.9116677900000000,  0.4179691500000000,  0.6300928400000000 ]
  mass: 18.998403
- symbol: F  # 63
  coordinates: [  0.4331426900000000,  0.6325233000000000,  0.9419734700000000 ]
  mass: 18.998403
- symbol: F  # 64
  coordinates: [  0.9048596900000000,  0.0820392700000000,  0.1153710800000000 ]
  mass: 18.998403
- symbol: F  # 65
  coordinates: [  0.1783988200000000,  0.0961558700000000,  0.4400253500000000 ]
  mass: 18.998403
- symbol: F  # 66
  coordinates: [  0.1707968500000000,  0.4315536900000000,  0.4013707700000000 ]
  mass: 18.998403
- symbol: F  # 67
  coordinates: [  0.1135603200000000,  0.2586583200000000,  0.8730987500000000 ]
  mass: 18.998403
- symbol: F  # 68
  coordinates: [  0.4522500400000000,  0.6281847900000000,  0.5442391900000000 ]
  mass: 18.998403
- symbol: F  # 69
  coordinates: [  0.4215129200000000,  0.9668427800000000,  0.5066303200000000 ]
  mass: 18.998403
- symbol: F  # 70
  coordinates: [  0.3363007100000000,  0.5471791200000000,  0.2097015500000000 ]
  mass: 18.998403
- symbol: F  # 71
  coordinates: [  0.0883322100000000,  0.9179691500000000,  0.3699071600000000 ]
  mass: 18.998403
- symbol: F  # 72
  coordinates: [  0.5820284600000000,  0.4714889300000000,  0.0471330200000000 ]
  mass: 18.998403
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