Materials id 14511 / NaAlGeO4 / P2_1/c (14)

Phonon band structure

../../_images/mp-14511-band.png

Phonon DOS

../../_images/mp-14511-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-14511-tprops.png

POSCAR.yaml

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

lattice:
- [     8.8026277499999992,     0.0000000000000000,     0.0018197300000000 ] # a
- [     0.0000000000000000,     8.2695759399999993,     0.0000000000000000 ] # b
- [    -8.7711219699999994,     0.0000000000000000,    15.4596663900000006 ] # c
points:
- symbol: O  # 1
  coordinates: [  0.0889228700000000,  0.0300894700000000,  0.6060048800000000 ]
  mass: 15.999400
- symbol: O  # 2
  coordinates: [  0.9110771300000000,  0.5300894700000000,  0.8939951200000000 ]
  mass: 15.999400
- symbol: O  # 3
  coordinates: [  0.9110771300000000,  0.9699105300000000,  0.3939951200000000 ]
  mass: 15.999400
- symbol: O  # 4
  coordinates: [  0.0889228700000000,  0.4699105300000000,  0.1060048800000000 ]
  mass: 15.999400
- symbol: O  # 5
  coordinates: [  0.6207073800000000,  0.0233122300000000,  0.9503543900000000 ]
  mass: 15.999400
- symbol: O  # 6
  coordinates: [  0.3792926200000000,  0.5233122300000000,  0.5496456100000000 ]
  mass: 15.999400
- symbol: O  # 7
  coordinates: [  0.3792926200000000,  0.9766877700000000,  0.0496456100000000 ]
  mass: 15.999400
- symbol: O  # 8
  coordinates: [  0.6207073800000000,  0.4766877700000000,  0.4503543900000000 ]
  mass: 15.999400
- symbol: O  # 9
  coordinates: [  0.7581445600000000,  0.0228526100000000,  0.6885496500000000 ]
  mass: 15.999400
- symbol: O  # 10
  coordinates: [  0.2418554400000000,  0.5228526100000001,  0.8114503500000000 ]
  mass: 15.999400
- symbol: O  # 11
  coordinates: [  0.2418554400000000,  0.9771473899999999,  0.3114503500000000 ]
  mass: 15.999400
- symbol: O  # 12
  coordinates: [  0.7581445600000000,  0.4771473900000000,  0.1885496500000000 ]
  mass: 15.999400
- symbol: O  # 13
  coordinates: [  0.0992161200000000,  0.3553944600000000,  0.6509688300000001 ]
  mass: 15.999400
- symbol: O  # 14
  coordinates: [  0.9007838800000000,  0.8553944600000000,  0.8490311699999999 ]
  mass: 15.999400
- symbol: O  # 15
  coordinates: [  0.9007838800000000,  0.6446055400000000,  0.3490311700000000 ]
  mass: 15.999400
- symbol: O  # 16
  coordinates: [  0.0992161200000000,  0.1446055400000000,  0.1509688300000000 ]
  mass: 15.999400
- symbol: O  # 17
  coordinates: [  0.7040662300000000,  0.3518624500000000,  0.9490357800000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.2959337700000000,  0.8518624500000000,  0.5509642200000000 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.2959337700000000,  0.6481375500000000,  0.0509642200000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.7040662300000000,  0.1481375500000000,  0.4490357800000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.3788727100000000,  0.2267795500000000,  0.6287955500000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.7048975100000000,  0.3496683500000000,  0.6448288700000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.2951024900000000,  0.6503316500000000,  0.3551711300000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.7048975100000000,  0.1503316500000000,  0.1448288700000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.0444442400000000,  0.2315123000000000,  0.9791004200000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.9555557600000000,  0.7315123000000000,  0.5208995800000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.9555557600000000,  0.7684877000000000,  0.0208995800000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.0444442400000000,  0.2684877000000000,  0.4791004200000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.4208401600000000,  0.2674268200000000,  0.9778282800000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.5791598400000000,  0.7674268200000000,  0.5221717200000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.5791598400000000,  0.7325731800000000,  0.0221717200000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.4208401600000000,  0.2325731800000000,  0.4778282800000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.0404269400000000,  0.2416982000000000,  0.7924646000000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.9595730600000000,  0.7416982000000000,  0.7075354000000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.9595730600000000,  0.7583018000000000,  0.2075354000000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.0404269400000000,  0.2583018000000000,  0.2924646000000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.7351565900000000,  0.2608284200000000,  0.3063760500000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.2648434100000000,  0.7608284199999999,  0.1936239500000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.2648434100000000,  0.7391715800000001,  0.6936239500000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.7351565900000000,  0.2391715800000000,  0.8063760500000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.3835904300000000,  0.2788683700000000,  0.3089901600000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.6164095700000000,  0.7788683700000000,  0.1910098400000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.6164095700000000,  0.7211316300000000,  0.6910098400000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.3835904300000000,  0.2211316300000000,  0.8089901600000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.3788727100000000,  0.2732204500000000,  0.1287955500000000 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.6211272900000000,  0.7732204499999999,  0.3712044500000000 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.6211272900000000,  0.7267795500000001,  0.8712044500000000 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.2951024900000000,  0.8496683500000000,  0.8551711300000000 ]
  mass: 15.999400
- symbol: Na # 49
  coordinates: [  0.2124810500000000,  0.4753746600000000,  0.9344989800000000 ]
  mass: 22.989769
- symbol: Na # 50
  coordinates: [  0.7875189500000001,  0.9753746599999999,  0.5655010200000000 ]
  mass: 22.989769
- symbol: Na # 51
  coordinates: [  0.7875189500000001,  0.5246253400000001,  0.0655010200000000 ]
  mass: 22.989769
- symbol: Na # 52
  coordinates: [  0.2124810500000000,  0.0246253400000000,  0.4344989800000000 ]
  mass: 22.989769
- symbol: Na # 53
  coordinates: [  0.1421839100000000,  0.0327401200000000,  0.9095104600000000 ]
  mass: 22.989769
- symbol: Na # 54
  coordinates: [  0.8578160900000000,  0.5327401200000000,  0.5904895400000000 ]
  mass: 22.989769
- symbol: Na # 55
  coordinates: [  0.8578160900000000,  0.9672598800000000,  0.0904895400000000 ]
  mass: 22.989769
- symbol: Na # 56
  coordinates: [  0.1421839100000000,  0.4672598800000000,  0.4095104600000000 ]
  mass: 22.989769
- symbol: Na # 57
  coordinates: [  0.5030104800000000,  0.0435514700000000,  0.7462067500000000 ]
  mass: 22.989769
- symbol: Na # 58
  coordinates: [  0.4969895200000000,  0.5435514700000000,  0.7537932500000000 ]
  mass: 22.989769
- symbol: Na # 59
  coordinates: [  0.4969895200000000,  0.9564485300000000,  0.2537932500000000 ]
  mass: 22.989769
- symbol: Na # 60
  coordinates: [  0.5030104800000000,  0.4564485300000000,  0.2462067500000000 ]
  mass: 22.989769
- symbol: Al # 61
  coordinates: [  0.8490626400000000,  0.3346413300000000,  0.9078779200000000 ]
  mass: 26.981539
- symbol: Al # 62
  coordinates: [  0.1509373600000000,  0.8346413300000000,  0.5921220800000000 ]
  mass: 26.981539
- symbol: Al # 63
  coordinates: [  0.1509373600000000,  0.6653586700000000,  0.0921220800000000 ]
  mass: 26.981539
- symbol: Al # 64
  coordinates: [  0.8490626400000000,  0.1653586700000000,  0.4078779200000000 ]
  mass: 26.981539
- symbol: Al # 65
  coordinates: [  0.4765799800000000,  0.3306483900000000,  0.5767827200000000 ]
  mass: 26.981539
- symbol: Al # 66
  coordinates: [  0.5234200200000000,  0.8306483900000000,  0.9232172800000000 ]
  mass: 26.981539
- symbol: Al # 67
  coordinates: [  0.5234200200000000,  0.6693516100000000,  0.4232172800000000 ]
  mass: 26.981539
- symbol: Al # 68
  coordinates: [  0.4765799800000000,  0.1693516100000000,  0.0767827200000000 ]
  mass: 26.981539
- symbol: Al # 69
  coordinates: [  0.1857183400000000,  0.3297610000000000,  0.7632085300000000 ]
  mass: 26.981539
- symbol: Al # 70
  coordinates: [  0.8142816600000000,  0.8297610000000000,  0.7367914700000000 ]
  mass: 26.981539
- symbol: Al # 71
  coordinates: [  0.8142816600000000,  0.6702390000000000,  0.2367914700000000 ]
  mass: 26.981539
- symbol: Al # 72
  coordinates: [  0.1857183400000000,  0.1702390000000000,  0.2632085300000000 ]
  mass: 26.981539
- symbol: Ge # 73
  coordinates: [  0.5306496500000000,  0.2172368300000000,  0.9208331000000000 ]
  mass: 72.640000
- symbol: Ge # 74
  coordinates: [  0.4693503500000000,  0.7172368300000000,  0.5791669000000000 ]
  mass: 72.640000
- symbol: Ge # 75
  coordinates: [  0.4693503500000000,  0.7827631700000000,  0.0791669000000000 ]
  mass: 72.640000
- symbol: Ge # 76
  coordinates: [  0.5306496500000000,  0.2827631700000000,  0.4208331000000000 ]
  mass: 72.640000
- symbol: Ge # 77
  coordinates: [  0.1522276600000000,  0.2229721100000000,  0.5902790700000000 ]
  mass: 72.640000
- symbol: Ge # 78
  coordinates: [  0.8477723400000000,  0.7229721099999999,  0.9097209300000000 ]
  mass: 72.640000
- symbol: Ge # 79
  coordinates: [  0.8477723400000000,  0.7770278900000001,  0.4097209300000000 ]
  mass: 72.640000
- symbol: Ge # 80
  coordinates: [  0.1522276600000000,  0.2770278900000000,  0.0902790700000000 ]
  mass: 72.640000
- symbol: Ge # 81
  coordinates: [  0.8133929100000000,  0.2179461300000000,  0.7329836199999999 ]
  mass: 72.640000
- symbol: Ge # 82
  coordinates: [  0.1866070900000000,  0.7179461300000000,  0.7670163800000001 ]
  mass: 72.640000
- symbol: Ge # 83
  coordinates: [  0.1866070900000000,  0.7820538700000000,  0.2670163800000000 ]
  mass: 72.640000
- symbol: Ge # 84
  coordinates: [  0.8133929100000000,  0.2820538700000000,  0.2329836200000000 ]
  mass: 72.640000
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