Materials id 24144 / Na5ScH4(C2O7)2 / P-42_1c (114)

Phonon band structure

../../_images/mp-24144-band.png

Phonon DOS

../../_images/mp-24144-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-24144-tprops.png

POSCAR.yaml

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

lattice:
- [     7.4575946599999998,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,     7.4575946599999998,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    11.5172882899999998 ] # c
points:
- symbol: H  # 1
  coordinates: [  0.4392412900000000,  0.9120978900000000,  0.6135336400000000 ]
  mass: 1.007940
- symbol: H  # 2
  coordinates: [  0.5607587100000000,  0.0879021100000000,  0.6135336400000000 ]
  mass: 1.007940
- symbol: H  # 3
  coordinates: [  0.4120978900000000,  0.9392412900000000,  0.1135336400000000 ]
  mass: 1.007940
- symbol: H  # 4
  coordinates: [  0.0879021100000000,  0.4392412900000000,  0.3864663600000000 ]
  mass: 1.007940
- symbol: H  # 5
  coordinates: [  0.9120978900000000,  0.5607587100000000,  0.3864663600000000 ]
  mass: 1.007940
- symbol: H  # 6
  coordinates: [  0.9392412900000000,  0.5879021100000000,  0.8864663600000000 ]
  mass: 1.007940
- symbol: H  # 7
  coordinates: [  0.0607587100000000,  0.4120978900000000,  0.8864663600000000 ]
  mass: 1.007940
- symbol: H  # 8
  coordinates: [  0.5879021100000000,  0.0607587100000000,  0.1135336400000000 ]
  mass: 1.007940
- symbol: C  # 9
  coordinates: [  0.2826967700000000,  0.8259146500000000,  0.9233753000000000 ]
  mass: 12.010700
- symbol: C  # 10
  coordinates: [  0.7173032300000000,  0.1740853500000000,  0.9233753000000000 ]
  mass: 12.010700
- symbol: C  # 11
  coordinates: [  0.3259146500000000,  0.7826967700000000,  0.4233753000000000 ]
  mass: 12.010700
- symbol: C  # 12
  coordinates: [  0.1740853500000000,  0.2826967700000000,  0.0766247000000000 ]
  mass: 12.010700
- symbol: C  # 13
  coordinates: [  0.2173032300000000,  0.3259146500000000,  0.5766247000000000 ]
  mass: 12.010700
- symbol: C  # 14
  coordinates: [  0.6740853500000000,  0.2173032300000000,  0.4233753000000000 ]
  mass: 12.010700
- symbol: C  # 15
  coordinates: [  0.8259146500000000,  0.7173032300000000,  0.0766247000000000 ]
  mass: 12.010700
- symbol: C  # 16
  coordinates: [  0.7826967700000000,  0.6740853500000000,  0.5766247000000000 ]
  mass: 12.010700
- symbol: O  # 17
  coordinates: [  0.7482739400000000,  0.6548686300000000,  0.4650826300000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.2482739400000000,  0.8451313700000000,  0.0349173700000000 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.6548686300000000,  0.2517260600000000,  0.5349173699999999 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.3451313700000000,  0.7482739400000000,  0.5349173699999999 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.5918026000000000,  0.3305992400000000,  0.3549884400000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.2517260600000000,  0.3451313700000000,  0.4650826300000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.6694007600000000,  0.5918026000000000,  0.6450115600000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.9081974000000000,  0.8305992400000000,  0.1450115600000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.0918026000000000,  0.1694007600000000,  0.1450115600000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.4081974000000000,  0.6694007600000000,  0.3549884400000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.8305992400000000,  0.0918026000000000,  0.8549884400000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.1694007600000000,  0.9081974000000000,  0.8549884400000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.7654486100000000,  0.0875935800000000,  0.3848660000000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.0875935800000000,  0.2345513900000000,  0.6151340000000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.9124064200000001,  0.7654486100000000,  0.6151340000000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.7345513900000000,  0.5875935799999999,  0.1151340000000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.2654486100000000,  0.4124064200000000,  0.1151340000000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.2345513900000000,  0.9124064200000001,  0.3848660000000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.5875935799999999,  0.2654486100000000,  0.8848660000000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.4124064200000000,  0.7345513900000000,  0.8848660000000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.1661789900000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.8338210100000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.3338210100000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.6661789900000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.1548686300000000,  0.2482739400000000,  0.9650826300000001 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.7517260600000000,  0.1548686300000000,  0.0349173700000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.3305992400000000,  0.4081974000000000,  0.6450115600000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.8451313700000000,  0.7517260600000000,  0.9650826300000001 ]
  mass: 15.999400
- symbol: Na # 45
  coordinates: [  0.1825475200000000,  0.6789292600000000,  0.7109455000000000 ]
  mass: 22.989769
- symbol: Na # 46
  coordinates: [  0.8174524800000000,  0.3210707400000000,  0.7109455000000000 ]
  mass: 22.989769
- symbol: Na # 47
  coordinates: [  0.1789292600000000,  0.6825475200000000,  0.2109455000000000 ]
  mass: 22.989769
- symbol: Na # 48
  coordinates: [  0.3210707400000000,  0.1825475200000000,  0.2890545000000000 ]
  mass: 22.989769
- symbol: Na # 49
  coordinates: [  0.6789292600000000,  0.8174524800000000,  0.2890545000000000 ]
  mass: 22.989769
- symbol: Na # 50
  coordinates: [  0.6825475200000000,  0.8210707400000000,  0.7890545000000000 ]
  mass: 22.989769
- symbol: Na # 51
  coordinates: [  0.3174524800000000,  0.1789292600000000,  0.7890545000000000 ]
  mass: 22.989769
- symbol: Na # 52
  coordinates: [  0.8210707400000000,  0.3174524800000000,  0.2109455000000000 ]
  mass: 22.989769
- symbol: Na # 53
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 22.989769
- symbol: Na # 54
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.0000000000000000 ]
  mass: 22.989769
- symbol: Sc # 55
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.5000000000000000 ]
  mass: 44.955912
- symbol: Sc # 56
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 44.955912
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

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