Materials id 23165 / PtBr3 / R-3 (148)
==============================================================================
- Date page updated: 2018-4-17
- Space group type: R-3 (148) / -R 3
- Number of formula units (Z): 36
- Phonon raw data: :download:`mp-23165-20180417.tar.lzma <./mp-23165-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-23165/ `_
Phonon band structure
----------------------
.. image:: mp-23165-band.png
Phonon DOS
-----------
.. image:: mp-23165-dos.png
Thermal properties at constant volume
--------------------------------------
Imaginary modes are excluded if they exist.
.. image:: mp-23165-tprops.png
POSCAR.yaml
----------------
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
::
lattice:
- [ 22.1824145799999997, -0.0000000500000000, 0.0000000000000000 ] # a
- [ -11.0912072399999992, 19.2105345700000001, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 9.0655258799999991 ] # c
points:
- symbol: Br # 1
coordinates: [ 0.8811982300000000, 0.1825116300000000, 0.3476207100000000 ]
mass: 79.904000
- symbol: Br # 2
coordinates: [ 0.1508217000000000, 0.3653532800000000, 0.0142873800000000 ]
mass: 79.904000
- symbol: Br # 3
coordinates: [ 0.9679800500000000, 0.4521351000000000, 0.6809540400000000 ]
mass: 79.904000
- symbol: Br # 4
coordinates: [ 0.1188017700000000, 0.8174883700000000, 0.6523792899999999 ]
mass: 79.904000
- symbol: Br # 5
coordinates: [ 0.8491783000000001, 0.6346467200000000, 0.9857126200000000 ]
mass: 79.904000
- symbol: Br # 6
coordinates: [ 0.0320199500000000, 0.5478649000000000, 0.3190459600000000 ]
mass: 79.904000
- symbol: Br # 7
coordinates: [ 0.1167059100000000, 0.7313878600000000, 0.3322228700000000 ]
mass: 79.904000
- symbol: Br # 8
coordinates: [ 0.9352788100000000, 0.7186513900000000, 0.6655562000000000 ]
mass: 79.904000
- symbol: Br # 9
coordinates: [ 0.9480152800000000, 0.5499607600000000, 0.9988895400000000 ]
mass: 79.904000
- symbol: Br # 10
coordinates: [ 0.8832940900000000, 0.2686121400000000, 0.6677771300000001 ]
mass: 79.904000
- symbol: Br # 11
coordinates: [ 0.0647211900000000, 0.2813486100000000, 0.3344438000000000 ]
mass: 79.904000
- symbol: Br # 12
coordinates: [ 0.0519847200000000, 0.4500392400000000, 0.0011104600000000 ]
mass: 79.904000
- symbol: Br # 13
coordinates: [ 0.9903726500000000, 0.0847723900000000, 0.3110336000000000 ]
mass: 79.904000
- symbol: Br # 14
coordinates: [ 0.7610664100000000, 0.3429606900000000, 0.6443669300000000 ]
mass: 79.904000
- symbol: Br # 15
coordinates: [ 0.2485609400000000, 0.5722669200000000, 0.9777002600000000 ]
mass: 79.904000
- symbol: Br # 16
coordinates: [ 0.0096273500000000, 0.9152276100000000, 0.6889664000000000 ]
mass: 79.904000
- symbol: Br # 17
coordinates: [ 0.2389335900000000, 0.6570393100000000, 0.3556330700000000 ]
mass: 79.904000
- symbol: Br # 18
coordinates: [ 0.7514390600000000, 0.4277330800000000, 0.0222997400000000 ]
mass: 79.904000
- symbol: Br # 19
coordinates: [ 0.1546903700000000, 0.5631570900000000, 0.6662196500000001 ]
mass: 79.904000
- symbol: Br # 20
coordinates: [ 0.0751333700000000, 0.1786429600000000, 0.9995529800000000 ]
mass: 79.904000
- symbol: Br # 21
coordinates: [ 0.7701762400000000, 0.2581999600000000, 0.3328863100000000 ]
mass: 79.904000
- symbol: Br # 22
coordinates: [ 0.8453096300000000, 0.4368429100000000, 0.3337803500000000 ]
mass: 79.904000
- symbol: Br # 23
coordinates: [ 0.9248666300000000, 0.8213570400000000, 0.0004470200000000 ]
mass: 79.904000
- symbol: Br # 24
coordinates: [ 0.2298237600000000, 0.7418000400000000, 0.6671136900000000 ]
mass: 79.904000
- symbol: Br # 25
coordinates: [ 0.0260931900000000, 0.6321212300000000, 0.6596827000000000 ]
mass: 79.904000
- symbol: Br # 26
coordinates: [ 0.9393613800000000, 0.6405734800000000, 0.3263493700000000 ]
mass: 79.904000
- symbol: Br # 27
coordinates: [ 0.0345454400000000, 0.7273052900000000, 0.9930160300000000 ]
mass: 79.904000
- symbol: Br # 28
coordinates: [ 0.9739068100000000, 0.3678787700000000, 0.3403173000000000 ]
mass: 79.904000
- symbol: Br # 29
coordinates: [ 0.0606386200000000, 0.3594265200000000, 0.6736506300000000 ]
mass: 79.904000
- symbol: Br # 30
coordinates: [ 0.9654545600000000, 0.2726947100000000, 0.0069839700000000 ]
mass: 79.904000
- symbol: Br # 31
coordinates: [ 0.9760545200000000, 0.1781364100000000, 0.6492755200000000 ]
mass: 79.904000
- symbol: Br # 32
coordinates: [ 0.8687485600000000, 0.3572788100000000, 0.9826088600000000 ]
mass: 79.904000
- symbol: Br # 33
coordinates: [ 0.1551969300000000, 0.4645847700000000, 0.3159421900000000 ]
mass: 79.904000
- symbol: Br # 34
coordinates: [ 0.0239454800000000, 0.8218635900000000, 0.3507244800000000 ]
mass: 79.904000
- symbol: Br # 35
coordinates: [ 0.1312514400000000, 0.6427211900000001, 0.0173911400000000 ]
mass: 79.904000
- symbol: Br # 36
coordinates: [ 0.8448030700000000, 0.5354152300000000, 0.6840578100000000 ]
mass: 79.904000
- symbol: Br # 37
coordinates: [ 0.5478649000000000, 0.5158449600000000, 0.6809540400000000 ]
mass: 79.904000
- symbol: Br # 38
coordinates: [ 0.8174883700000000, 0.6986866100000000, 0.3476207100000000 ]
mass: 79.904000
- symbol: Br # 39
coordinates: [ 0.6346467200000000, 0.7854684300000000, 0.0142873800000000 ]
mass: 79.904000
- symbol: Br # 40
coordinates: [ 0.7854684300000000, 0.1508217000000000, 0.9857126200000000 ]
mass: 79.904000
- symbol: Br # 41
coordinates: [ 0.5158449600000000, 0.9679800500000000, 0.3190459600000000 ]
mass: 79.904000
- symbol: Br # 42
coordinates: [ 0.6986866100000000, 0.8811982300000000, 0.6523792899999999 ]
mass: 79.904000
- symbol: Br # 43
coordinates: [ 0.7833725700000000, 0.0647211900000000, 0.6655562000000000 ]
mass: 79.904000
- symbol: Br # 44
coordinates: [ 0.6019454700000000, 0.0519847200000000, 0.9988895400000000 ]
mass: 79.904000
- symbol: Br # 45
coordinates: [ 0.6146819400000000, 0.8832940900000000, 0.3322228700000000 ]
mass: 79.904000
- symbol: Br # 46
coordinates: [ 0.5499607600000000, 0.6019454700000000, 0.0011104600000000 ]
mass: 79.904000
- symbol: Br # 47
coordinates: [ 0.7313878600000000, 0.6146819400000000, 0.6677771300000001 ]
mass: 79.904000
- symbol: Br # 48
coordinates: [ 0.7186513900000000, 0.7833725700000000, 0.3344438000000000 ]
mass: 79.904000
- symbol: Br # 49
coordinates: [ 0.6570393100000000, 0.4181057200000000, 0.6443669300000000 ]
mass: 79.904000
- symbol: Br # 50
coordinates: [ 0.4277330800000000, 0.6762940200000001, 0.9777002600000000 ]
mass: 79.904000
- symbol: Br # 51
coordinates: [ 0.9152276100000000, 0.9056002600000000, 0.3110336000000000 ]
mass: 79.904000
- symbol: Br # 52
coordinates: [ 0.6762940200000001, 0.2485609400000000, 0.0222997400000000 ]
mass: 79.904000
- symbol: Br # 53
coordinates: [ 0.9056002600000000, 0.9903726500000000, 0.6889664000000000 ]
mass: 79.904000
- symbol: Br # 54
coordinates: [ 0.4181057200000000, 0.7610664100000000, 0.3556330700000000 ]
mass: 79.904000
- symbol: Br # 55
coordinates: [ 0.8213570400000000, 0.8964904200000000, 0.9995529800000000 ]
mass: 79.904000
- symbol: Br # 56
coordinates: [ 0.7418000400000000, 0.5119762900000000, 0.3328863100000000 ]
mass: 79.904000
- symbol: Br # 57
coordinates: [ 0.4368429100000000, 0.5915332900000000, 0.6662196500000001 ]
mass: 79.904000
- symbol: Br # 58
coordinates: [ 0.5119762900000000, 0.7701762400000000, 0.6671136900000000 ]
mass: 79.904000
- symbol: Br # 59
coordinates: [ 0.5915332900000000, 0.1546903700000000, 0.3337803500000000 ]
mass: 79.904000
- symbol: Br # 60
coordinates: [ 0.8964904200000000, 0.0751333700000000, 0.0004470200000000 ]
mass: 79.904000
- symbol: Br # 61
coordinates: [ 0.6927598500000000, 0.9654545600000000, 0.9930160300000000 ]
mass: 79.904000
- symbol: Br # 62
coordinates: [ 0.6060280400000000, 0.9739068100000000, 0.6596827000000000 ]
mass: 79.904000
- symbol: Br # 63
coordinates: [ 0.7012121000000000, 0.0606386200000000, 0.3263493700000000 ]
mass: 79.904000
- symbol: Br # 64
coordinates: [ 0.6405734800000000, 0.7012121000000000, 0.6736506300000000 ]
mass: 79.904000
- symbol: Br # 65
coordinates: [ 0.7273052900000000, 0.6927598500000000, 0.0069839700000000 ]
mass: 79.904000
- symbol: Br # 66
coordinates: [ 0.6321212300000000, 0.6060280400000000, 0.3403173000000000 ]
mass: 79.904000
- symbol: Br # 67
coordinates: [ 0.6427211900000001, 0.5114697400000000, 0.9826088600000000 ]
mass: 79.904000
- symbol: Br # 68
coordinates: [ 0.5354152300000000, 0.6906121500000000, 0.3159421900000000 ]
mass: 79.904000
- symbol: Br # 69
coordinates: [ 0.8218635900000000, 0.7979181000000000, 0.6492755200000000 ]
mass: 79.904000
- symbol: Br # 70
coordinates: [ 0.6906121500000000, 0.1551969300000000, 0.6840578100000000 ]
mass: 79.904000
- symbol: Br # 71
coordinates: [ 0.7979181000000000, 0.9760545200000000, 0.3507244800000000 ]
mass: 79.904000
- symbol: Br # 72
coordinates: [ 0.5114697400000000, 0.8687485600000000, 0.0173911400000000 ]
mass: 79.904000
- symbol: Br # 73
coordinates: [ 0.2145315700000000, 0.8491783000000001, 0.0142873800000000 ]
mass: 79.904000
- symbol: Br # 74
coordinates: [ 0.4841550400000000, 0.0320199500000000, 0.6809540400000000 ]
mass: 79.904000
- symbol: Br # 75
coordinates: [ 0.3013133900000000, 0.1188017700000000, 0.3476207100000000 ]
mass: 79.904000
- symbol: Br # 76
coordinates: [ 0.4521351000000000, 0.4841550400000000, 0.3190459600000000 ]
mass: 79.904000
- symbol: Br # 77
coordinates: [ 0.1825116300000000, 0.3013133900000000, 0.6523792899999999 ]
mass: 79.904000
- symbol: Br # 78
coordinates: [ 0.3653532800000000, 0.2145315700000000, 0.9857126200000000 ]
mass: 79.904000
- symbol: Br # 79
coordinates: [ 0.4500392400000000, 0.3980545300000000, 0.9988895400000000 ]
mass: 79.904000
- symbol: Br # 80
coordinates: [ 0.2686121400000000, 0.3853180600000000, 0.3322228700000000 ]
mass: 79.904000
- symbol: Br # 81
coordinates: [ 0.2813486100000000, 0.2166274300000000, 0.6655562000000000 ]
mass: 79.904000
- symbol: Br # 82
coordinates: [ 0.2166274300000000, 0.9352788100000000, 0.3344438000000000 ]
mass: 79.904000
- symbol: Br # 83
coordinates: [ 0.3980545300000000, 0.9480152800000000, 0.0011104600000000 ]
mass: 79.904000
- symbol: Br # 84
coordinates: [ 0.3853180600000000, 0.1167059100000000, 0.6677771300000001 ]
mass: 79.904000
- symbol: Br # 85
coordinates: [ 0.3237059800000000, 0.7514390600000000, 0.9777002600000000 ]
mass: 79.904000
- symbol: Br # 86
coordinates: [ 0.0943997400000000, 0.0096273500000000, 0.3110336000000000 ]
mass: 79.904000
- symbol: Br # 87
coordinates: [ 0.5818942800000000, 0.2389335900000000, 0.6443669300000000 ]
mass: 79.904000
- symbol: Br # 88
coordinates: [ 0.3429606900000000, 0.5818942800000000, 0.3556330700000000 ]
mass: 79.904000
- symbol: Br # 89
coordinates: [ 0.5722669200000000, 0.3237059800000000, 0.0222997400000000 ]
mass: 79.904000
- symbol: Br # 90
coordinates: [ 0.0847723900000000, 0.0943997400000000, 0.6889664000000000 ]
mass: 79.904000
- symbol: Br # 91
coordinates: [ 0.4880237100000000, 0.2298237600000000, 0.3328863100000000 ]
mass: 79.904000
- symbol: Br # 92
coordinates: [ 0.4084667100000000, 0.8453096300000000, 0.6662196500000001 ]
mass: 79.904000
- symbol: Br # 93
coordinates: [ 0.1035095800000000, 0.9248666300000000, 0.9995529800000000 ]
mass: 79.904000
- symbol: Br # 94
coordinates: [ 0.1786429600000000, 0.1035095800000000, 0.0004470200000000 ]
mass: 79.904000
- symbol: Br # 95
coordinates: [ 0.2581999600000000, 0.4880237100000000, 0.6671136900000000 ]
mass: 79.904000
- symbol: Br # 96
coordinates: [ 0.5631570900000000, 0.4084667100000000, 0.3337803500000000 ]
mass: 79.904000
- symbol: Br # 97
coordinates: [ 0.3594265200000000, 0.2987879000000000, 0.3263493700000000 ]
mass: 79.904000
- symbol: Br # 98
coordinates: [ 0.2726947100000000, 0.3072401500000000, 0.9930160300000000 ]
mass: 79.904000
- symbol: Br # 99
coordinates: [ 0.3678787700000000, 0.3939719600000000, 0.6596827000000000 ]
mass: 79.904000
- symbol: Br # 100
coordinates: [ 0.3072401500000000, 0.0345454400000000, 0.0069839700000000 ]
mass: 79.904000
- symbol: Br # 101
coordinates: [ 0.3939719600000000, 0.0260931900000000, 0.3403173000000000 ]
mass: 79.904000
- symbol: Br # 102
coordinates: [ 0.2987879000000000, 0.9393613800000000, 0.6736506300000000 ]
mass: 79.904000
- symbol: Br # 103
coordinates: [ 0.3093878500000000, 0.8448030700000000, 0.3159421900000000 ]
mass: 79.904000
- symbol: Br # 104
coordinates: [ 0.2020819000000000, 0.0239454800000000, 0.6492755200000000 ]
mass: 79.904000
- symbol: Br # 105
coordinates: [ 0.4885302600000000, 0.1312514400000000, 0.9826088600000000 ]
mass: 79.904000
- symbol: Br # 106
coordinates: [ 0.3572788100000000, 0.4885302600000000, 0.0173911400000000 ]
mass: 79.904000
- symbol: Br # 107
coordinates: [ 0.4645847700000000, 0.3093878500000000, 0.6840578100000000 ]
mass: 79.904000
- symbol: Br # 108
coordinates: [ 0.1781364100000000, 0.2020819000000000, 0.3507244800000000 ]
mass: 79.904000
- symbol: Pt # 109
coordinates: [ 0.9384799700000001, 0.6324730900000000, 0.8313035700000000 ]
mass: 195.084000
- symbol: Pt # 110
coordinates: [ 0.0341935800000000, 0.6393402000000000, 0.1646369000000000 ]
mass: 195.084000
- symbol: Pt # 111
coordinates: [ 0.0273264600000000, 0.7281867000000000, 0.4979702400000000 ]
mass: 195.084000
- symbol: Pt # 112
coordinates: [ 0.0615200300000000, 0.3675269100000000, 0.1686964300000000 ]
mass: 195.084000
- symbol: Pt # 113
coordinates: [ 0.9658064200000001, 0.3606598000000000, 0.8353631000000000 ]
mass: 195.084000
- symbol: Pt # 114
coordinates: [ 0.9726735399999999, 0.2718133000000000, 0.5020297600000000 ]
mass: 195.084000
- symbol: Pt # 115
coordinates: [ 0.7523237500000000, 0.4287152700000000, 0.4912954800000000 ]
mass: 195.084000
- symbol: Pt # 116
coordinates: [ 0.2379513900000000, 0.6569417900000000, 0.8246288100000000 ]
mass: 195.084000
- symbol: Pt # 117
coordinates: [ 0.0097248800000000, 0.9143429199999999, 0.1579621500000000 ]
mass: 195.084000
- symbol: Pt # 118
coordinates: [ 0.2476762500000000, 0.5712847300000000, 0.5087045200000000 ]
mass: 195.084000
- symbol: Pt # 119
coordinates: [ 0.7620486100000000, 0.3430582100000000, 0.1753711900000000 ]
mass: 195.084000
- symbol: Pt # 120
coordinates: [ 0.9902751200000000, 0.0856570800000000, 0.8420378500000000 ]
mass: 195.084000
- symbol: Pt # 121
coordinates: [ 0.6051466300000000, 0.9658064200000001, 0.1646369000000000 ]
mass: 195.084000
- symbol: Pt # 122
coordinates: [ 0.7008602400000000, 0.9726735399999999, 0.4979702400000000 ]
mass: 195.084000
- symbol: Pt # 123
coordinates: [ 0.6939931300000000, 0.0615200300000000, 0.8313035700000000 ]
mass: 195.084000
- symbol: Pt # 124
coordinates: [ 0.7281867000000000, 0.7008602400000000, 0.5020297600000000 ]
mass: 195.084000
- symbol: Pt # 125
coordinates: [ 0.6324730900000000, 0.6939931300000000, 0.1686964300000000 ]
mass: 195.084000
- symbol: Pt # 126
coordinates: [ 0.6393402000000000, 0.6051466300000000, 0.8353631000000000 ]
mass: 195.084000
- symbol: Pt # 127
coordinates: [ 0.4189904200000000, 0.7620486100000000, 0.8246288100000000 ]
mass: 195.084000
- symbol: Pt # 128
coordinates: [ 0.9046180600000000, 0.9902751200000000, 0.1579621500000000 ]
mass: 195.084000
- symbol: Pt # 129
coordinates: [ 0.6763915500000000, 0.2476762500000000, 0.4912954800000000 ]
mass: 195.084000
- symbol: Pt # 130
coordinates: [ 0.9143429199999999, 0.9046180600000000, 0.8420378500000000 ]
mass: 195.084000
- symbol: Pt # 131
coordinates: [ 0.4287152700000000, 0.6763915500000000, 0.5087045200000000 ]
mass: 195.084000
- symbol: Pt # 132
coordinates: [ 0.6569417900000000, 0.4189904200000000, 0.1753711900000000 ]
mass: 195.084000
- symbol: Pt # 133
coordinates: [ 0.2718133000000000, 0.2991397600000000, 0.4979702400000000 ]
mass: 195.084000
- symbol: Pt # 134
coordinates: [ 0.3675269100000000, 0.3060068700000000, 0.8313035700000000 ]
mass: 195.084000
- symbol: Pt # 135
coordinates: [ 0.3606598000000000, 0.3948533700000000, 0.1646369000000000 ]
mass: 195.084000
- symbol: Pt # 136
coordinates: [ 0.3948533700000000, 0.0341935800000000, 0.8353631000000000 ]
mass: 195.084000
- symbol: Pt # 137
coordinates: [ 0.2991397600000000, 0.0273264600000000, 0.5020297600000000 ]
mass: 195.084000
- symbol: Pt # 138
coordinates: [ 0.3060068700000000, 0.9384799700000001, 0.1686964300000000 ]
mass: 195.084000
- symbol: Pt # 139
coordinates: [ 0.0856570800000000, 0.0953819400000000, 0.1579621500000000 ]
mass: 195.084000
- symbol: Pt # 140
coordinates: [ 0.5712847300000000, 0.3236084500000000, 0.4912954800000000 ]
mass: 195.084000
- symbol: Pt # 141
coordinates: [ 0.3430582100000000, 0.5810095800000000, 0.8246288100000000 ]
mass: 195.084000
- symbol: Pt # 142
coordinates: [ 0.5810095800000000, 0.2379513900000000, 0.1753711900000000 ]
mass: 195.084000
- symbol: Pt # 143
coordinates: [ 0.0953819400000000, 0.0097248800000000, 0.8420378500000000 ]
mass: 195.084000
- symbol: Pt # 144
coordinates: [ 0.3236084500000000, 0.7523237500000000, 0.5087045200000000 ]
mass: 195.084000
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
- 85
- 86
- 87
- 88
- 89
- 90
- 91
- 92
- 93
- 94
- 95
- 96
- 97
- 98
- 99
- 100
- 101
- 102
- 103
- 104
- 105
- 106
- 107
- 108
- 109
- 110
- 111
- 112
- 113
- 114
- 115
- 116
- 117
- 118
- 119
- 120
- 121
- 122
- 123
- 124
- 125
- 126
- 127
- 128
- 129
- 130
- 131
- 132
- 133
- 134
- 135
- 136
- 137
- 138
- 139
- 140
- 141
- 142
- 143
- 144
Citation
-----------
.. _the Materials Project: https://www.materialsproject.org/
.. _the Materials Project citation: https://materialsproject.org/citing
.. _SeeK-path: http://materialscloud.org/tools/seekpath
..
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
:ref:`crystal_structure_and_citation`.
License
--------------
The contents of this web page are licensed under a `Creative Commons
4.0 Attribution International License
`_.
.. image :: https://i.creativecommons.org/l/by/4.0/88x31.png
:target: http://creativecommons.org/licenses/by/4.0/
:alt: license