mirror of https://github.com/phonopy/phonopy.git
459 lines
17 KiB
Plaintext
459 lines
17 KiB
Plaintext
unknown system
|
|
1
|
|
6.900000 0.000000 0.000000
|
|
0.000000 6.900000 0.000000
|
|
0.000000 0.000000 6.900000
|
|
Ca Si O
|
|
8 8 24
|
|
Direct configuration= 1
|
|
0.00077906 0.99883290 0.00056102
|
|
0.50006971 0.00090755 0.00145606
|
|
0.99989939 0.49928193 0.00077426
|
|
0.50036802 0.49846633 0.99862575
|
|
0.99862502 0.00051458 0.50053149
|
|
0.50042861 0.99972870 0.49912793
|
|
0.00028398 0.49813736 0.50074261
|
|
0.49911350 0.50116400 0.49921408
|
|
0.25012469 0.24964407 0.24904780
|
|
0.74859788 0.24832016 0.24916081
|
|
0.24972529 0.75004289 0.24945345
|
|
0.75147761 0.74872454 0.25226482
|
|
0.25217720 0.25195420 0.74963078
|
|
0.75101904 0.24934760 0.74867890
|
|
0.24854902 0.75104242 0.75096297
|
|
0.75114622 0.74842769 0.75090888
|
|
0.99965513 0.25023103 0.24922027
|
|
0.49692002 0.24742899 0.25230217
|
|
0.99851131 0.74749146 0.24633285
|
|
0.49950402 0.75179543 0.25130730
|
|
0.00056740 0.24849660 0.75100173
|
|
0.49994456 0.25152809 0.74859042
|
|
0.99851159 0.75112823 0.75003312
|
|
0.50101605 0.75052257 0.75021322
|
|
0.25090913 0.99878171 0.25050879
|
|
0.74947847 0.99977668 0.25087723
|
|
0.24834808 0.49918888 0.25035874
|
|
0.75302399 0.50293257 0.25069400
|
|
0.24848600 0.00006394 0.74821502
|
|
0.75119573 0.99943101 0.74967292
|
|
0.24897859 0.50244889 0.74899733
|
|
0.75066144 0.50069002 0.74669941
|
|
0.25171168 0.25081595 0.99735489
|
|
0.74901951 0.25284345 0.99839274
|
|
0.24933425 0.74919063 0.00103830
|
|
0.75009778 0.75061129 0.00100945
|
|
0.25336798 0.25045747 0.50121006
|
|
0.74646640 0.25363094 0.50112005
|
|
0.25110303 0.75002014 0.50074946
|
|
0.74932714 0.75230716 0.50132222
|
|
Direct configuration= 2
|
|
0.00154670 0.99767253 0.00110591
|
|
0.50014567 0.00178372 0.00287952
|
|
0.99979450 0.49857149 0.00153673
|
|
0.50074043 0.49697171 0.99725808
|
|
0.99727230 0.00102200 0.50106808
|
|
0.50084452 0.99944493 0.49828589
|
|
0.00057176 0.49629402 0.50147995
|
|
0.49823102 0.50233776 0.49843799
|
|
0.25019408 0.24928479 0.24813939
|
|
0.74720620 0.24674364 0.24836156
|
|
0.24944643 0.75004797 0.24897665
|
|
0.75286300 0.74751226 0.25447008
|
|
0.25428806 0.25385072 0.74922661
|
|
0.75200216 0.24871110 0.74738441
|
|
0.24716636 0.75209888 0.75189009
|
|
0.75221507 0.74692209 0.75182968
|
|
0.99930624 0.25040475 0.24846575
|
|
0.49415749 0.24495247 0.25448587
|
|
0.99723093 0.74509616 0.24280390
|
|
0.49906542 0.75350958 0.25257221
|
|
0.00113578 0.24705400 0.75195225
|
|
0.49996859 0.25303116 0.74725276
|
|
0.99716980 0.75222479 0.75008315
|
|
0.50192345 0.75103627 0.75047346
|
|
0.25170888 0.99769878 0.25098207
|
|
0.74899330 0.99962721 0.25173079
|
|
0.24674984 0.49840755 0.25069436
|
|
0.75589572 0.50544998 0.25138818
|
|
0.24702077 0.00014852 0.74650576
|
|
0.75235143 0.99897642 0.74937478
|
|
0.24795301 0.50477124 0.74803508
|
|
0.75134000 0.50129100 0.74349167
|
|
0.25340306 0.25161150 0.99493224
|
|
0.74800877 0.25564395 0.99695712
|
|
0.24869148 0.74840995 0.00198243
|
|
0.75016138 0.75120676 0.00198194
|
|
0.25659412 0.25091824 0.50227970
|
|
0.74304353 0.25716016 0.50200765
|
|
0.25210657 0.75003942 0.50139515
|
|
0.74871140 0.75458909 0.50254253
|
|
Direct configuration= 3
|
|
0.00229255 0.99652442 0.00162124
|
|
0.50023385 0.00259906 0.00424171
|
|
0.99968216 0.49787377 0.00227619
|
|
0.50112033 0.49555216 0.99590178
|
|
0.99596209 0.00151585 0.50161471
|
|
0.50123533 0.99913690 0.49750294
|
|
0.00086812 0.49448535 0.50220697
|
|
0.49735544 0.50353130 0.49768001
|
|
0.25015234 0.24892014 0.24731045
|
|
0.74584193 0.24535641 0.24763910
|
|
0.24916133 0.74998042 0.24863078
|
|
0.75406732 0.74643555 0.25656145
|
|
0.25626658 0.25563710 0.74875322
|
|
0.75291772 0.24810228 0.74614825
|
|
0.24591404 0.75318077 0.75274652
|
|
0.75312988 0.74555026 0.75277350
|
|
0.99894845 0.25046608 0.24775627
|
|
0.49199178 0.24264924 0.25643896
|
|
0.99635467 0.74292588 0.23953606
|
|
0.49873421 0.75506622 0.25375535
|
|
0.00169992 0.24572713 0.75280667
|
|
0.50014986 0.25448890 0.74605766
|
|
0.99611694 0.75326287 0.75016551
|
|
0.50263313 0.75153234 0.75082472
|
|
0.25229745 0.99687115 0.25138666
|
|
0.74858098 0.99961029 0.25253635
|
|
0.24525549 0.49767847 0.25098583
|
|
0.75847865 0.50719096 0.25208457
|
|
0.24564936 0.00027170 0.74494006
|
|
0.75342994 0.99874290 0.74913425
|
|
0.24691999 0.50684597 0.74715076
|
|
0.75205235 0.50172350 0.74046327
|
|
0.25505852 0.25236985 0.99293413
|
|
0.74694305 0.25836045 0.99584090
|
|
0.24809652 0.74768273 0.00274544
|
|
0.75015557 0.75177260 0.00287986
|
|
0.25954519 0.25138759 0.50308902
|
|
0.73983345 0.26048948 0.50245368
|
|
0.25292187 0.75005800 0.50184906
|
|
0.74820500 0.75682269 0.50356756
|
|
Direct configuration= 4
|
|
0.00300822 0.99539345 0.00209711
|
|
0.50033942 0.00332932 0.00551969
|
|
0.99956049 0.49719067 0.00298322
|
|
0.50150967 0.49423884 0.99455946
|
|
0.99471164 0.00199154 0.50217496
|
|
0.50158978 0.99879579 0.49680419
|
|
0.00117849 0.49272198 0.50291852
|
|
0.49648857 0.50475417 0.49694588
|
|
0.24995324 0.24855167 0.24659116
|
|
0.74452486 0.24422585 0.24702283
|
|
0.24886973 0.74981366 0.24846417
|
|
0.75502081 0.74556011 0.25849393
|
|
0.25805597 0.25727196 0.74818273
|
|
0.75373944 0.24753186 0.74499935
|
|
0.24484092 0.75429391 0.75349958
|
|
0.75382391 0.74437052 0.75374668
|
|
0.99858124 0.25036655 0.24710535
|
|
0.49063084 0.24058738 0.25805879
|
|
0.99602984 0.74108077 0.23663878
|
|
0.49854878 0.75639704 0.25481969
|
|
0.00224983 0.24456802 0.75352635
|
|
0.50055129 0.25588095 0.74506771
|
|
0.99546299 0.75421979 0.75029212
|
|
0.50308669 0.75200221 0.75129854
|
|
0.25258943 0.99638553 0.25169425
|
|
0.74827553 0.99975056 0.25327053
|
|
0.24391474 0.49701871 0.25121536
|
|
0.76065486 0.50789593 0.25278588
|
|
0.24441629 0.00045469 0.74357544
|
|
0.75439493 0.99881105 0.74897616
|
|
0.24587982 0.50856896 0.74637664
|
|
0.75281307 0.50193368 0.73769230
|
|
0.25666478 0.25307589 0.99151340
|
|
0.74580927 0.26095042 0.99514155
|
|
0.24757665 0.74703160 0.00325779
|
|
0.75004931 0.75229413 0.00366874
|
|
0.26210203 0.25187091 0.50355081
|
|
0.73693148 0.26352004 0.50231027
|
|
0.25347654 0.75007792 0.50204908
|
|
0.74785449 0.75898469 0.50433130
|
|
Direct configuration= 5
|
|
0.00368759 0.99428391 0.00252784
|
|
0.50046647 0.00395620 0.00669766
|
|
0.99942857 0.49652047 0.00365109
|
|
0.50190861 0.49305654 0.99323311
|
|
0.99353448 0.00244678 0.50275078
|
|
0.50189794 0.99841667 0.49620954
|
|
0.00150797 0.49100909 0.50360917
|
|
0.49563104 0.50601419 0.49623820
|
|
0.24957244 0.24818256 0.24600347
|
|
0.74327569 0.24340492 0.24653537
|
|
0.24857525 0.74953161 0.24850776
|
|
0.75568014 0.74492509 0.26022546
|
|
0.25961130 0.25872286 0.74750132
|
|
0.75444731 0.24701344 0.74395944
|
|
0.24398413 0.75543664 0.75412107
|
|
0.75424814 0.74342890 0.75475026
|
|
0.99821272 0.25006665 0.24652344
|
|
0.49018418 0.23881758 0.25925952
|
|
0.99632902 0.73964013 0.23419520
|
|
0.49853429 0.75744659 0.25573641
|
|
0.00277432 0.24362020 0.75408125
|
|
0.50121112 0.25719319 0.74433129
|
|
0.99526869 0.75507872 0.75047297
|
|
0.50325589 0.75243819 0.75191460
|
|
0.25252167 0.99628685 0.25188148
|
|
0.74810939 0.00003752 0.25390989
|
|
0.24277251 0.49643844 0.25136971
|
|
0.76233725 0.50744279 0.25349471
|
|
0.24336247 0.00072206 0.74245385
|
|
0.75521452 0.99922816 0.74892132
|
|
0.24483661 0.50985906 0.74573505
|
|
0.75363651 0.50190154 0.73524134
|
|
0.25821137 0.25371725 0.99076383
|
|
0.74460471 0.26337243 0.99490326
|
|
0.24716116 0.74647590 0.00347676
|
|
0.74981883 0.75275459 0.00432533
|
|
0.26417126 0.25237506 0.50361025
|
|
0.73441954 0.26616117 0.50150315
|
|
0.25371797 0.75010298 0.50196134
|
|
0.74769666 0.76105216 0.50480084
|
|
Direct configuration= 6
|
|
0.00432661 0.99320045 0.00291169
|
|
0.50061763 0.00446798 0.00776649
|
|
0.99928636 0.49585878 0.00427546
|
|
0.50231548 0.49202438 0.99192472
|
|
0.99244069 0.00288155 0.50334157
|
|
0.50215081 0.99799945 0.49573325
|
|
0.00186055 0.48934830 0.50427257
|
|
0.49478306 0.50731656 0.49555673
|
|
0.24901308 0.24781674 0.24556213
|
|
0.74211752 0.24293702 0.24619186
|
|
0.24828539 0.74913032 0.24877416
|
|
0.75603374 0.74453249 0.26171389
|
|
0.26090073 0.25996364 0.74671115
|
|
0.75502644 0.24656677 0.74303967
|
|
0.24337341 0.75659836 0.75458746
|
|
0.75437704 0.74275860 0.75577778
|
|
0.99786035 0.24953416 0.24601536
|
|
0.49065274 0.23738091 0.25997014
|
|
0.99723115 0.73866189 0.23227696
|
|
0.49870181 0.75817029 0.25648072
|
|
0.00326122 0.24291954 0.75445015
|
|
0.50213156 0.25841119 0.74387813
|
|
0.99553239 0.75582778 0.75071338
|
|
0.50314050 0.75283279 0.75267459
|
|
0.25205716 0.99657603 0.25193185
|
|
0.74811437 0.00042344 0.25443015
|
|
0.24187259 0.49594584 0.25143936
|
|
0.76346404 0.50587038 0.25420993
|
|
0.24252962 0.00110435 0.74160363
|
|
0.75585897 0.99999657 0.74898672
|
|
0.24380319 0.51065863 0.74524252
|
|
0.75453246 0.50164616 0.73315965
|
|
0.25968698 0.25428324 0.99070971
|
|
0.74334112 0.26558328 0.99511344
|
|
0.24688349 0.74603351 0.00338922
|
|
0.74945116 0.75313527 0.00483635
|
|
0.26568543 0.25290356 0.50324694
|
|
0.73237256 0.26832443 0.50005308
|
|
0.25360935 0.75013957 0.50158244
|
|
0.74776228 0.76299554 0.50498198
|
|
Direct configuration= 7
|
|
0.00492301 0.99214804 0.00325034
|
|
0.50079431 0.00485849 0.00872247
|
|
0.99913441 0.49519899 0.00485421
|
|
0.50272668 0.49115666 0.99063769
|
|
0.99143777 0.00329759 0.50394437
|
|
0.50234083 0.99754857 0.49538373
|
|
0.00223885 0.48773883 0.50490117
|
|
0.49394570 0.50866265 0.49489945
|
|
0.24830525 0.24745996 0.24527763
|
|
0.74107675 0.24285454 0.24599912
|
|
0.24801215 0.74861641 0.24925602
|
|
0.75609754 0.74434835 0.26291351
|
|
0.26190615 0.26097271 0.74583071
|
|
0.75546455 0.24621871 0.74224352
|
|
0.24303216 0.75775782 0.75487975
|
|
0.75420804 0.74238184 0.75681441
|
|
0.99754744 0.24874701 0.24558414
|
|
0.49193549 0.23630503 0.26013872
|
|
0.99863145 0.73817310 0.23093877
|
|
0.49904492 0.75853698 0.25703468
|
|
0.00370025 0.24249266 0.75461884
|
|
0.50327884 0.25952301 0.74371953
|
|
0.99619448 0.75645997 0.75101549
|
|
0.50275981 0.75317956 0.75356481
|
|
0.25118430 0.99721390 0.25183489
|
|
0.74832003 0.00084079 0.25480592
|
|
0.24125519 0.49554623 0.25141965
|
|
0.76400562 0.50335843 0.25492597
|
|
0.24196039 0.00163431 0.74104065
|
|
0.75630332 0.00108013 0.74918678
|
|
0.24279720 0.51094128 0.74490438
|
|
0.75550785 0.50121745 0.73148277
|
|
0.26108112 0.25476377 0.99131191
|
|
0.74204200 0.26754023 0.99571690
|
|
0.24677916 0.74572024 0.00301313
|
|
0.74894375 0.75341473 0.00520287
|
|
0.26660420 0.25345742 0.50246695
|
|
0.73085532 0.26992678 0.49806308
|
|
0.25313159 0.75019544 0.50093611
|
|
0.74807183 0.76478331 0.50491458
|
|
Direct configuration= 8
|
|
0.00547536 0.99113316 0.00354794
|
|
0.50099663 0.00512659 0.00956652
|
|
0.99897388 0.49453354 0.00538732
|
|
0.50313643 0.49046365 0.98937727
|
|
0.99053150 0.00369775 0.50455361
|
|
0.50246147 0.99707321 0.49516369
|
|
0.00264353 0.48617884 0.50548584
|
|
0.49312132 0.51004909 0.49426326
|
|
0.24749899 0.24711883 0.24515499
|
|
0.74018700 0.24317394 0.24595524
|
|
0.24777246 0.74800666 0.24992558
|
|
0.75591038 0.74431555 0.26377554
|
|
0.26262155 0.26172827 0.74489200
|
|
0.75575269 0.24600426 0.74156908
|
|
0.24297774 0.75888474 0.75498347
|
|
0.75376109 0.74231019 0.75783592
|
|
0.99730069 0.24769374 0.24522987
|
|
0.49384196 0.23560528 0.25973391
|
|
0.00035206 0.73817433 0.23022216
|
|
0.49954242 0.75852718 0.25738866
|
|
0.00408212 0.24235816 0.75458014
|
|
0.50458122 0.26051670 0.74384549
|
|
0.99714673 0.75697264 0.75137963
|
|
0.50215104 0.75347195 0.75455521
|
|
0.24991890 0.99812117 0.25158846
|
|
0.74875161 0.00120605 0.25501313
|
|
0.24095582 0.49524604 0.25131026
|
|
0.76395788 0.50020698 0.25563209
|
|
0.24169861 0.00234557 0.74076621
|
|
0.75652475 0.00240253 0.74953205
|
|
0.24184249 0.51071239 0.74471881
|
|
0.75656265 0.50069526 0.73023769
|
|
0.26238343 0.25515162 0.99247268
|
|
0.74074419 0.26920036 0.99661840
|
|
0.24688507 0.74555094 0.00239262
|
|
0.74830523 0.75356759 0.00543608
|
|
0.26691351 0.25403473 0.50130502
|
|
0.72992356 0.27089188 0.49571517
|
|
0.25228225 0.75027944 0.50007580
|
|
0.74863673 0.76637954 0.50466865
|
|
Direct configuration= 9
|
|
0.00598283 0.99016384 0.00381076
|
|
0.50122383 0.00527565 0.01030267
|
|
0.99880679 0.49385486 0.00587602
|
|
0.50353680 0.48995283 0.98815144
|
|
0.98972622 0.00408560 0.50516091
|
|
0.50250810 0.99658702 0.49507059
|
|
0.00307298 0.48466779 0.50601603
|
|
0.49231448 0.51146726 0.49364500
|
|
0.24665367 0.24680205 0.24519360
|
|
0.73949328 0.24388748 0.24604546
|
|
0.24758766 0.74732659 0.25073621
|
|
0.75552415 0.74437111 0.26424974
|
|
0.26305092 0.26220822 0.74393638
|
|
0.75588577 0.24596615 0.74101409
|
|
0.24322060 0.75994404 0.75488957
|
|
0.75307350 0.74254705 0.75881131
|
|
0.99714737 0.24637713 0.24495165
|
|
0.49611121 0.23528687 0.25874129
|
|
0.00216618 0.73864330 0.23015632
|
|
0.50015924 0.75812731 0.25753742
|
|
0.00439872 0.24252890 0.75433152
|
|
0.50593576 0.26138095 0.74422799
|
|
0.99824982 0.75736860 0.75180467
|
|
0.50136265 0.75370286 0.75560043
|
|
0.24829882 0.99918849 0.25119573
|
|
0.74943028 0.00143012 0.25502372
|
|
0.24100884 0.49505589 0.25111281
|
|
0.76333342 0.49680151 0.25631205
|
|
0.24179166 0.00326858 0.74077439
|
|
0.75650022 0.00385408 0.75003256
|
|
0.24096953 0.51000082 0.74467698
|
|
0.75769375 0.50017687 0.72944460
|
|
0.26357933 0.25544018 0.99405288
|
|
0.73950002 0.27051523 0.99769420
|
|
0.24723955 0.74553963 0.00159439
|
|
0.74755163 0.75356439 0.00555591
|
|
0.26661554 0.25463080 0.49981961
|
|
0.72962893 0.27114500 0.49326046
|
|
0.25107069 0.75040152 0.49908066
|
|
0.74945997 0.76774532 0.50433545
|
|
Direct configuration= 10
|
|
0.00644468 0.98924906 0.00404592
|
|
0.50147449 0.00531206 0.01093732
|
|
0.99863625 0.49315636 0.00632245
|
|
0.50391784 0.48962924 0.98697028
|
|
0.98902524 0.00446397 0.50575608
|
|
0.50247833 0.99610662 0.49509690
|
|
0.00352334 0.48320759 0.50648034
|
|
0.49153207 0.51290323 0.49304240
|
|
0.24583165 0.24652044 0.24538583
|
|
0.73905153 0.24495568 0.24624191
|
|
0.24748129 0.74660699 0.25162413
|
|
0.75499574 0.74446163 0.26429246
|
|
0.26320537 0.26238853 0.74300995
|
|
0.75586347 0.24615010 0.74057930
|
|
0.24376149 0.76089730 0.75459470
|
|
0.75219509 0.74308953 0.75970267
|
|
0.99710687 0.24481896 0.24474570
|
|
0.49843975 0.23533689 0.25717584
|
|
0.00382858 0.73953388 0.23075011
|
|
0.50084639 0.75733770 0.25748799
|
|
0.00464143 0.24300447 0.75387623
|
|
0.50721351 0.26210750 0.74481692
|
|
0.99935458 0.75765507 0.75229030
|
|
0.50045305 0.75386549 0.75663917
|
|
0.24638822 0.00028077 0.25066957
|
|
0.75036632 0.00143510 0.25481115
|
|
0.24143816 0.49499055 0.25083194
|
|
0.76216772 0.49357624 0.25694763
|
|
0.24228304 0.00442016 0.74104693
|
|
0.75621120 0.00530320 0.75069770
|
|
0.24021263 0.50886685 0.74476319
|
|
0.75888919 0.49977016 0.72911245
|
|
0.26465285 0.25562472 0.99588294
|
|
0.73837310 0.27143999 0.99879971
|
|
0.24787323 0.74569756 0.00070091
|
|
0.74670713 0.75337286 0.00558542
|
|
0.26573842 0.25523653 0.49809717
|
|
0.73000734 0.27062340 0.49099600
|
|
0.24952214 0.75057184 0.49805695
|
|
0.75053152 0.76883978 0.50401370
|
|
Direct configuration= 11
|
|
0.00686018 0.98839831 0.00426121
|
|
0.50174687 0.00524531 0.01147859
|
|
0.99846663 0.49243305 0.00672874
|
|
0.50426761 0.48949576 0.98584592
|
|
0.98843023 0.00483472 0.50632790
|
|
0.50237250 0.99565066 0.49523107
|
|
0.00398878 0.48180330 0.50686718
|
|
0.49078268 0.51433955 0.49245424
|
|
0.24509121 0.24628681 0.24571536
|
|
0.73892484 0.24630451 0.24650486
|
|
0.24747407 0.74588127 0.25251239
|
|
0.75438275 0.74455369 0.26387365
|
|
0.26309946 0.26224469 0.74215901
|
|
0.75569102 0.24659958 0.74027114
|
|
0.24458669 0.76170823 0.75410213
|
|
0.75118410 0.74393173 0.76046634
|
|
0.99718248 0.24306313 0.24460616
|
|
0.50051946 0.23573096 0.25507800
|
|
0.00510887 0.74078419 0.23199377
|
|
0.50154245 0.75616785 0.25725805
|
|
0.00479938 0.24377468 0.75322121
|
|
0.50827502 0.26269033 0.74554742
|
|
0.00032976 0.75784515 0.75283860
|
|
0.49948542 0.75395283 0.75759761
|
|
0.24426944 0.00125000 0.25002983
|
|
0.75155629 0.00116515 0.25434866
|
|
0.24225819 0.49506916 0.25047354
|
|
0.76050983 0.49096557 0.25752386
|
|
0.24321353 0.00580012 0.74155951
|
|
0.75564129 0.00660776 0.75153588
|
|
0.23960906 0.50739288 0.74495835
|
|
0.76012855 0.49957701 0.72924406
|
|
0.26558205 0.25570304 0.99778280
|
|
0.73743645 0.27193655 0.99978674
|
|
0.24880752 0.74603349 0.99980039
|
|
0.74579883 0.75295944 0.00554591
|
|
0.26432420 0.25584032 0.49624489
|
|
0.73108067 0.26927394 0.48922775
|
|
0.24767677 0.75080060 0.49713390
|
|
0.75182879 0.76961954 0.50379283
|