# Zero vibration energy: 0.0096346739 (Ry/cell) # Phonon DOS norm : 6.000133 ! 3N for check purpose, N number of atoms in the unit cell # T in K, F_vib in Ry/cell, C_v in R (the universal gas constant by 3N modes), S in k_B # # T E_internal F_vibration Specific heat (C_v) Entropy ############################################################################################################ 5.00 0.0096346804 0.0096346719 0.0008661460 0.0002695592 10.00 0.0096348110 0.0096346341 0.0099491186 0.0027941320 15.00 0.0096355658 0.0096344242 0.0428300752 0.0120163143 20.00 0.0096378675 0.0096337533 0.1079145812 0.0324802755 25.00 0.0096427166 0.0096322259 0.2028457052 0.0662567826 30.00 0.0096509629 0.0096294155 0.3212945148 0.1134072671 35.00 0.0096632369 0.0096249131 0.4560259061 0.1728894225 40.00 0.0096799439 0.0096183523 0.6002133935 0.2431249861 45.00 0.0097012893 0.0096094204 0.7481280702 0.3223472201 50.00 0.0097273180 0.0095978606 0.8953872533 0.4088129946 55.00 0.0097579575 0.0095834694 1.0389305775 0.5009229995 60.00 0.0097930572 0.0095660908 1.1768586049 0.5972806875 65.00 0.0098324221 0.0095456093 1.3082135418 0.6967119044 70.00 0.0098758385 0.0095219434 1.4327472924 0.7982602480 75.00 0.0099230932 0.0094950386 1.5507042337 0.9011683701 80.00 0.0099739860 0.0094648613 1.6626347386 1.0048521954 85.00 0.0100283372 0.0094313945 1.7692467016 1.1088727667 90.00 0.0100859901 0.0093946326 1.8712956757 1.2129087512 95.00 0.0101468120 0.0093545792 1.9695098758 1.3167313990 100.00 0.0102106921 0.0093112437 2.0645440503 1.4201828425 105.00 0.0102775387 0.0092646394 2.1569555842 1.5231580075 110.00 0.0103472763 0.0092147828 2.2471965950 1.6255900148 115.00 0.0104198419 0.0091616916 2.3356167110 1.7274387315 120.00 0.0104951821 0.0091053848 2.4224723415 1.8286820283 125.00 0.0105732504 0.0090458817 2.5079393257 1.9293092800 130.00 0.0106540046 0.0089832019 2.5921267836 2.0293166658 135.00 0.0107374054 0.0089173650 2.6750907438 2.1287038807 140.00 0.0108234142 0.0088483906 2.7568466901 2.2274719224 145.00 0.0109119926 0.0087762984 2.8373805811 2.3256216824 150.00 0.0110031016 0.0087011079 2.9166581719 2.4231531211 155.00 0.0110967004 0.0086228387 2.9946326505 2.5200648556 160.00 0.0111927472 0.0085415105 3.0712507095 2.6163540319 165.00 0.0112911979 0.0084571430 3.1464572255 2.7120163801 170.00 0.0113920072 0.0083697562 3.2201987463 2.8070463848 175.00 0.0114951277 0.0082793703 3.2924259822 2.9014375151 180.00 0.0116005109 0.0081860055 3.3630954873 2.9951824826 185.00 0.0117081068 0.0080896824 3.4321706956 3.0882734993 190.00 0.0118178644 0.0079904220 3.4996224562 3.1807025228 195.00 0.0119297320 0.0078882452 3.5654291882 3.2724614781 200.00 0.0120436572 0.0077831734 3.6295767550 3.3635424517 205.00 0.0121595874 0.0076752282 3.6920581395 3.4539378552 210.00 0.0122774698 0.0075644315 3.7528729848 3.5436405612 215.00 0.0123972516 0.0074508052 3.8120270495 3.6326440095 220.00 0.0125188806 0.0073343716 3.8695316188 3.7209422895 225.00 0.0126423045 0.0072151532 3.9254028969 3.8085301988 230.00 0.0127674722 0.0070931725 3.9796614063 3.8954032829 235.00 0.0128943328 0.0069684521 4.0323314051 3.9815578569 240.00 0.0130228365 0.0068410149 4.0834403358 4.0669910140 245.00 0.0131529343 0.0067108838 4.1330183101 4.1517006212 250.00 0.0132845783 0.0065780818 4.1810976348 4.2356853063 255.00 0.0134177215 0.0064426316 4.2277123793 4.3189444364 260.00 0.0135523181 0.0063045565 4.2728979856 4.4014780908 265.00 0.0136883235 0.0061638792 4.3166909196 4.4832870301 270.00 0.0138256940 0.0060206228 4.3591283615 4.5643726607 275.00 0.0139643875 0.0058748101 4.4002479328 4.6447369984 280.00 0.0141043627 0.0057264640 4.4400874583 4.7243826301 285.00 0.0142455797 0.0055756070 4.4786847594 4.8033126751 290.00 0.0143879998 0.0054222619 4.5160774760 4.8815307465 295.00 0.0145315854 0.0052664511 4.5523029150 4.9590409130 300.00 0.0146763001 0.0051081970 4.5873979215 5.0358476612 305.00 0.0148221088 0.0049475217 4.6213987718 5.1119558601 310.00 0.0149689773 0.0047844474 4.6543410843 5.1873707256 315.00 0.0151168727 0.0046189958 4.6862597472 5.2620977874 320.00 0.0152657631 0.0044511886 4.7171888610 5.3361428575 325.00 0.0154156177 0.0042810474 4.7471616931 5.4095119997 330.00 0.0155664067 0.0041085935 4.7762106439 5.4822115015 335.00 0.0157181014 0.0039338480 4.8043672226 5.5542478473 340.00 0.0158706740 0.0037568317 4.8316620310 5.6256276935 345.00 0.0160240976 0.0035775654 4.8581247545 5.6963578449 350.00 0.0161783465 0.0033960694 4.8837841600 5.7664452334 355.00 0.0163333955 0.0032123641 4.9086680974 5.8358968972 360.00 0.0164892206 0.0030264695 4.9328035071 5.9047199624 365.00 0.0166457985 0.0028384054 4.9562164306 5.9729216258 370.00 0.0168031067 0.0026481913 4.9789320232 6.0405091386 375.00 0.0169611236 0.0024558465 5.0009745712 6.1074897918 380.00 0.0171198280 0.0022613902 5.0223675091 6.1738709027 385.00 0.0172792000 0.0020648413 5.0431334396 6.2396598027 390.00 0.0174392199 0.0018662182 5.0632941545 6.3048638257 395.00 0.0175998689 0.0016655396 5.0828706566 6.3694902978 400.00 0.0177611288 0.0014628235 5.1018831821 6.4335465281 405.00 0.0179229821 0.0012580879 5.1203512235 6.4970398001 410.00 0.0180854119 0.0010513505 5.1382935532 6.5599773638 415.00 0.0182484018 0.0008426288 5.1557282463 6.6223664289 420.00 0.0184119359 0.0006319400 5.1726727038 6.6842141587 425.00 0.0185759991 0.0004193012 5.1891436762 6.7455276639 430.00 0.0187405766 0.0002047292 5.2051572857 6.8063139981 435.00 0.0189056542 -0.0000117595 5.2207290487 6.8665801532 440.00 0.0190712180 -0.0002301485 5.2358738979 6.9263330553 445.00 0.0192372549 -0.0004504216 5.2506062037 6.9855795610 450.00 0.0194037520 -0.0006725629 5.2649397952 7.0443264551 455.00 0.0195706968 -0.0008965567 5.2788879806 7.1025804469 460.00 0.0197380773 -0.0011223875 5.2924635672 7.1603481688 465.00 0.0199058821 -0.0013500400 5.3056788803 7.2176361737 470.00 0.0200740997 -0.0015794991 5.3185457821 7.2744509336 475.00 0.0202427195 -0.0018107500 5.3310756900 7.3307988383 480.00 0.0204117308 -0.0020437778 5.3432795935 7.3866861941 485.00 0.0205811236 -0.0022785683 5.3551680714 7.4421192230 490.00 0.0207508880 -0.0025151070 5.3667513079 7.4971040621 495.00 0.0209210145 -0.0027533798 5.3780391084 7.5516467628 500.00 0.0210914938 -0.0029933730 5.3890409144 7.6057532911 505.00 0.0212623172 -0.0032350726 5.3997658181 7.6594295268 510.00 0.0214334759 -0.0034784653 5.4102225762 7.7126812639 515.00 0.0216049616 -0.0037235376 5.4204196235 7.7655142109 520.00 0.0217767662 -0.0039702765 5.4303650858 7.8179339905 525.00 0.0219488819 -0.0042186688 5.4400667919 7.8699461405 530.00 0.0221213010 -0.0044687017 5.4495322859 7.9215561140 535.00 0.0222940163 -0.0047203627 5.4587688383 7.9727692801 540.00 0.0224670205 -0.0049736393 5.4677834571 8.0235909244 545.00 0.0226403067 -0.0052285190 5.4765828982 8.0740262499 550.00 0.0228138682 -0.0054849899 5.4851736754 8.1240803774 555.00 0.0229876986 -0.0057430398 5.4935620700 8.1737583469 560.00 0.0231617915 -0.0060026569 5.5017541404 8.2230651177 565.00 0.0233361408 -0.0062638296 5.5097557305 8.2720055701 570.00 0.0235107405 -0.0065265464 5.5175724781 8.3205845058 575.00 0.0236855848 -0.0067907958 5.5252098237 8.3688066492 580.00 0.0238606683 -0.0070565667 5.5326730177 8.4166766481 585.00 0.0240359854 -0.0073238479 5.5399671278 8.4641990750 590.00 0.0242115309 -0.0075926286 5.5470970467 8.5113784280 595.00 0.0243872996 -0.0078628979 5.5540674984 8.5582191318 600.00 0.0245632866 -0.0081346452 5.5608830449 8.6047255392 605.00 0.0247394870 -0.0084078599 5.5675480929 8.6509019313 610.00 0.0249158962 -0.0086825318 5.5740668991 8.6967525197 615.00 0.0250925095 -0.0089586504 5.5804435765 8.7422814466 620.00 0.0252693225 -0.0092362058 5.5866820997 8.7874927866 625.00 0.0254463310 -0.0095151879 5.5927863105 8.8323905473 630.00 0.0256235307 -0.0097955868 5.5987599224 8.8769786707 635.00 0.0258009175 -0.0100773929 5.6046065261 8.9212610342 640.00 0.0259784875 -0.0103605964 5.6103295937 8.9652414516 645.00 0.0261562368 -0.0106451879 5.6159324834 9.0089236742 650.00 0.0263341617 -0.0109311580 5.6214184436 9.0523113921 655.00 0.0265122585 -0.0112184975 5.6267906173 9.0954082348 660.00 0.0266905237 -0.0115071971 5.6320520457 9.1382177727 665.00 0.0268689537 -0.0117972478 5.6372056723 9.1807435178 670.00 0.0270475453 -0.0120886407 5.6422543463 9.2229889250 675.00 0.0272262952 -0.0123813671 5.6472008260 9.2649573929 680.00 0.0274052000 -0.0126754180 5.6520477823 9.3066522648 685.00 0.0275842569 -0.0129707851 5.6567978020 9.3480768301 690.00 0.0277634626 -0.0132674596 5.6614533906 9.3892343245 695.00 0.0279428143 -0.0135654333 5.6660169753 9.4301279318 700.00 0.0281223091 -0.0138646978 5.6704909079 9.4707607842 705.00 0.0283019442 -0.0141652450 5.6748774676 9.5111359638 710.00 0.0284817169 -0.0144670666 5.6791788634 9.5512565027 715.00 0.0286616244 -0.0147701548 5.6833972367 9.5911253851 720.00 0.0288416642 -0.0150745015 5.6875346635 9.6307455468 725.00 0.0290218338 -0.0153800989 5.6915931571 9.6701198774 730.00 0.0292021307 -0.0156869394 5.6955746701 9.7092512203 735.00 0.0293825525 -0.0159950152 5.6994810964 9.7481423736 740.00 0.0295630968 -0.0163043187 5.7033142734 9.7867960915 745.00 0.0297437614 -0.0166148426 5.7070759838 9.8252150845 750.00 0.0299245439 -0.0169265794 5.7107679578 9.8634020205 755.00 0.0301054423 -0.0172395218 5.7143918746 9.9013595257 760.00 0.0302864544 -0.0175536627 5.7179493643 9.9390901850 765.00 0.0304675782 -0.0178689947 5.7214420093 9.9765965431 770.00 0.0306488115 -0.0181855109 5.7248713465 10.0138811052 775.00 0.0308301524 -0.0185032044 5.7282388682 10.0509463373 780.00 0.0310115990 -0.0188220681 5.7315460240 10.0877946678 785.00 0.0311931494 -0.0191420953 5.7347942221 10.1244284874 790.00 0.0313748018 -0.0194632792 5.7379848307 10.1608501499 795.00 0.0315565542 -0.0197856131 5.7411191791 10.1970619735 800.00 0.0317384051 -0.0201090904 5.7441985595 10.2330662405 805.00 0.0319203526 -0.0204337046 5.7472242278 10.2688651990 810.00 0.0321023951 -0.0207594492 5.7501974047 10.3044610626 815.00 0.0322845310 -0.0210863178 5.7531192774 10.3398560117 820.00 0.0324667586 -0.0214143042 5.7559910001 10.3750521936 825.00 0.0326490763 -0.0217434019 5.7588136953 10.4100517236 830.00 0.0328314826 -0.0220736049 5.7615884549 10.4448566853 835.00 0.0330139761 -0.0224049069 5.7643163410 10.4794691310 840.00 0.0331965552 -0.0227373020 5.7669983871 10.5138910829 845.00 0.0333792186 -0.0230707842 5.7696355987 10.5481245328 850.00 0.0335619647 -0.0234053475 5.7722289543 10.5821714434 855.00 0.0337447923 -0.0237409859 5.7747794066 10.6160337486 860.00 0.0339277000 -0.0240776938 5.7772878826 10.6497133535 865.00 0.0341106865 -0.0244154653 5.7797552849 10.6832121359 870.00 0.0342937505 -0.0247542948 5.7821824926 10.7165319459 875.00 0.0344768907 -0.0250941766 5.7845703613 10.7496746070 880.00 0.0346601059 -0.0254351052 5.7869197249 10.7826419162 885.00 0.0348433950 -0.0257770749 5.7892313950 10.8154356445 890.00 0.0350267566 -0.0261200804 5.7915061628 10.8480575379 895.00 0.0352101897 -0.0264641162 5.7937447988 10.8805093170 900.00 0.0353936931 -0.0268091770 5.7959480540 10.9127926780 905.00 0.0355772657 -0.0271552575 5.7981166601 10.9449092932 910.00 0.0357609065 -0.0275023523 5.8002513304 10.9768608110 915.00 0.0359446144 -0.0278504564 5.8023527600 11.0086488567 920.00 0.0361283882 -0.0281995645 5.8044216267 11.0402750328 925.00 0.0363122271 -0.0285496716 5.8064585914 11.0717409191 930.00 0.0364961300 -0.0289007726 5.8084642984 11.1030480738 935.00 0.0366800959 -0.0292528624 5.8104393760 11.1341980330 940.00 0.0368641239 -0.0296059363 5.8123844371 11.1651923119 945.00 0.0370482130 -0.0299599891 5.8143000796 11.1960324046 950.00 0.0372323623 -0.0303150161 5.8161868867 11.2267197847 955.00 0.0374165709 -0.0306710125 5.8180454272 11.2572559056 960.00 0.0376008379 -0.0310279736 5.8198762566 11.2876422009 965.00 0.0377851625 -0.0313858944 5.8216799165 11.3178800848 970.00 0.0379695438 -0.0317447705 5.8234569358 11.3479709520 975.00 0.0381539809 -0.0321045972 5.8252078305 11.3779161789 980.00 0.0383384730 -0.0324653698 5.8269331047 11.4077171229 985.00 0.0385230194 -0.0328270839 5.8286332501 11.4373751234 990.00 0.0387076193 -0.0331897348 5.8303087472 11.4668915020 995.00 0.0388922718 -0.0335533183 5.8319600648 11.4962675627 1000.00 0.0390769762 -0.0339178297 5.8335876610 11.5255045920 1005.00 0.0392617318 -0.0342832649 5.8351919833 11.5546038597 1010.00 0.0394465378 -0.0346496193 5.8367734685 11.5835666187 1015.00 0.0396313936 -0.0350168888 5.8383325436 11.6123941055 1020.00 0.0398162984 -0.0353850690 5.8398696256 11.6410875405 1025.00 0.0400012515 -0.0357541557 5.8413851221 11.6696481282 1030.00 0.0401862523 -0.0361241447 5.8428794312 11.6980770574 1035.00 0.0403713000 -0.0364950319 5.8443529422 11.7263755016 1040.00 0.0405563941 -0.0368668132 5.8458060354 11.7545446192 1045.00 0.0407415339 -0.0372394845 5.8472390826 11.7825855537 1050.00 0.0409267188 -0.0376130417 5.8486524473 11.8104994340 1055.00 0.0411119481 -0.0379874809 5.8500464848 11.8382873747 1060.00 0.0412972212 -0.0383627980 5.8514215427 11.8659504761 1065.00 0.0414825376 -0.0387389892 5.8527779606 11.8934898246 1070.00 0.0416678967 -0.0391160505 5.8541160708 11.9209064930 1075.00 0.0418532978 -0.0394939781 5.8554361983 11.9482015406 1080.00 0.0420387405 -0.0398727681 5.8567386609 11.9753760134 1085.00 0.0422242241 -0.0402524167 5.8580237695 12.0024309445 1090.00 0.0424097482 -0.0406329202 5.8592918284 12.0293673539 1095.00 0.0425953121 -0.0410142748 5.8605431351 12.0561862491 1100.00 0.0427809155 -0.0413964768 5.8617779808 12.0828886254 1105.00 0.0429665576 -0.0417795226 5.8629966505 12.1094754655 1110.00 0.0431522381 -0.0421634085 5.8641994231 12.1359477402 1115.00 0.0433379565 -0.0425481308 5.8653865714 12.1623064086 1120.00 0.0435237122 -0.0429336861 5.8665583628 12.1885524179 1125.00 0.0437095047 -0.0433200707 5.8677150586 12.2146867040 1130.00 0.0438953337 -0.0437072812 5.8688569149 12.2407101914 1135.00 0.0440811985 -0.0440953139 5.8699841825 12.2666237935 1140.00 0.0442670989 -0.0444841656 5.8710971067 12.2924284127 1145.00 0.0444530343 -0.0448738327 5.8721959279 12.3181249408 1150.00 0.0446390042 -0.0452643118 5.8732808814 12.3437142586 1155.00 0.0448250083 -0.0456555995 5.8743521979 12.3691972369 1160.00 0.0450110461 -0.0460476925 5.8754101031 12.3945747359 1165.00 0.0451971172 -0.0464405875 5.8764548181 12.4198476057 1170.00 0.0453832211 -0.0468342812 5.8774865597 12.4450166865 1175.00 0.0455693576 -0.0472287702 5.8785055402 12.4700828087 1180.00 0.0457555261 -0.0476240514 5.8795119675 12.4950467929 1185.00 0.0459417262 -0.0480201215 5.8805060454 12.5199094501 1190.00 0.0461279577 -0.0484169773 5.8814879737 12.5446715821 1195.00 0.0463142201 -0.0488146157 5.8824579481 12.5693339814 1200.00 0.0465005129 -0.0492130335 5.8834161603 12.5938974313 1205.00 0.0466868360 -0.0496122275 5.8843627986 12.6183627061 1210.00 0.0468731889 -0.0500121948 5.8852980471 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