Materials id 6524 / CaMg3(CO3)4 / R32 (155)

Phonon band structure

../../_images/mp-6524-band.png

Phonon DOS

../../_images/mp-6524-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-6524-tprops.png

POSCAR.yaml

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

lattice:
- [     9.5368075799999996,     0.0000000000000000,     0.0000000000000000 ] # a
- [    -4.7684037799999999,     8.2591176300000004,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,     7.7440382100000003 ] # c
points:
- symbol: C  # 1
  coordinates: [  0.4564203000000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 12.010700
- symbol: C  # 2
  coordinates: [  0.5435797000000000,  0.5435797000000000,  0.5000000000000000 ]
  mass: 12.010700
- symbol: C  # 3
  coordinates: [  0.0000000000000000,  0.4564203000000000,  0.5000000000000000 ]
  mass: 12.010700
- symbol: C  # 4
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 12.010700
- symbol: C  # 5
  coordinates: [  0.1230869600000000,  0.3333333300000000,  0.8333333300000000 ]
  mass: 12.010700
- symbol: C  # 6
  coordinates: [  0.2102463700000000,  0.8769130400000000,  0.8333333300000000 ]
  mass: 12.010700
- symbol: C  # 7
  coordinates: [  0.6666666700000000,  0.7897536300000000,  0.8333333300000000 ]
  mass: 12.010700
- symbol: C  # 8
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.8333333300000000 ]
  mass: 12.010700
- symbol: C  # 9
  coordinates: [  0.7897536300000000,  0.6666666700000000,  0.1666666700000000 ]
  mass: 12.010700
- symbol: C  # 10
  coordinates: [  0.8769130400000000,  0.2102463700000000,  0.1666666700000000 ]
  mass: 12.010700
- symbol: C  # 11
  coordinates: [  0.3333333300000000,  0.1230869600000000,  0.1666666700000000 ]
  mass: 12.010700
- symbol: C  # 12
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.1666666700000000 ]
  mass: 12.010700
- symbol: O  # 13
  coordinates: [  0.4592005500000000,  0.1358430700000000,  0.5150997200000000 ]
  mass: 15.999400
- symbol: O  # 14
  coordinates: [  0.1358430700000000,  0.4592005500000000,  0.4849002800000000 ]
  mass: 15.999400
- symbol: O  # 15
  coordinates: [  0.5407994500000000,  0.6766425200000000,  0.4849002800000000 ]
  mass: 15.999400
- symbol: O  # 16
  coordinates: [  0.3233574800000000,  0.8641569300000000,  0.4849002800000000 ]
  mass: 15.999400
- symbol: O  # 17
  coordinates: [  0.0000000000000000,  0.8645144200000000,  0.5000000000000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.1354855800000000,  0.1354855800000000,  0.5000000000000000 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.8645144200000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.0000000000000000,  0.5923124100000000,  0.5000000000000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.4076875900000000,  0.4076875900000000,  0.5000000000000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.5923124100000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.8641569300000000,  0.3233574800000000,  0.5150997200000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.6766425200000000,  0.5407994500000000,  0.5150997200000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.1258672100000000,  0.4691764100000000,  0.8484330600000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.8025097400000000,  0.7925338800000000,  0.8182336099999999 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.2074661200000000,  0.0099758500000000,  0.8182336099999999 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.9900241500000000,  0.1974902600000000,  0.8182336099999999 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.6666666700000000,  0.1978477600000000,  0.8333333300000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.8021522400000000,  0.4688189100000000,  0.8333333300000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.5311810900000000,  0.3333333300000000,  0.8333333300000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.6666666700000000,  0.9256457400000000,  0.8333333300000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.0743542600000000,  0.7410209300000000,  0.8333333300000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.2589790700000000,  0.3333333300000000,  0.8333333300000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.5308235900000000,  0.6566908200000000,  0.8484330600000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.3433091800000000,  0.8741327900000000,  0.8484330600000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.7925338800000000,  0.8025097400000000,  0.1817663900000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.4691764100000000,  0.1258672100000000,  0.1515669400000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.8741327900000000,  0.3433091800000000,  0.1515669400000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.6566908200000000,  0.5308235900000000,  0.1515669400000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.3333333300000000,  0.5311810900000000,  0.1666666700000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.4688189100000000,  0.8021522400000000,  0.1666666700000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.1978477600000000,  0.6666666700000000,  0.1666666700000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.3333333300000000,  0.2589790700000000,  0.1666666700000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.7410209300000000,  0.0743542600000000,  0.1666666700000000 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.9256457400000000,  0.6666666700000000,  0.1666666700000000 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.1974902600000000,  0.9900241500000000,  0.1817663900000000 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.0099758500000000,  0.2074661200000000,  0.1817663900000000 ]
  mass: 15.999400
- symbol: Mg # 49
  coordinates: [  0.2094640100000000,  0.3333333300000000,  0.3333333300000000 ]
  mass: 24.305000
- symbol: Mg # 50
  coordinates: [  0.7905359900000000,  0.1238693300000000,  0.6666666700000000 ]
  mass: 24.305000
- symbol: Mg # 51
  coordinates: [  0.6666666700000000,  0.8761306700000000,  0.3333333300000000 ]
  mass: 24.305000
- symbol: Mg # 52
  coordinates: [  0.8761306700000000,  0.6666666700000000,  0.6666666700000000 ]
  mass: 24.305000
- symbol: Mg # 53
  coordinates: [  0.4572026600000000,  0.4572026600000000,  0.0000000000000000 ]
  mass: 24.305000
- symbol: Mg # 54
  coordinates: [  0.3333333300000000,  0.2094640100000000,  0.6666666700000000 ]
  mass: 24.305000
- symbol: Mg # 55
  coordinates: [  0.5427973400000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 24.305000
- symbol: Mg # 56
  coordinates: [  0.1238693300000000,  0.7905359900000000,  0.3333333300000000 ]
  mass: 24.305000
- symbol: Mg # 57
  coordinates: [  0.0000000000000000,  0.5427973400000000,  0.0000000000000000 ]
  mass: 24.305000
- symbol: Ca # 58
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 40.078000
- symbol: Ca # 59
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.3333333300000000 ]
  mass: 40.078000
- symbol: Ca # 60
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.6666666700000000 ]
  mass: 40.078000
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

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