Bi4O4SeCl2 Gamma Z bandstructure Wave-vector (Angstrom^-1) Frequency(cm^-1) 0.0000000 -0.438961 -0.438961 -0.178189 20.365856 20.365856 48.008781 48.008781 58.116371 68.499550 68.499550 73.256752 73.256752 102.476128 102.476128 121.353111 140.281784 140.281784 151.580383 153.900757 188.800781 193.460144 276.963928 276.963928 282.356232 282.356232 369.144928 373.662659 430.798462 430.798462 434.021332 434.021332 504.342896 506.503815 0.0007417 -0.410281 -0.208996 0.696166 20.363579 20.366608 48.010201 48.011051 58.108707 68.499718 68.499969 73.257301 73.257500 102.474258 102.474510 121.355843 140.282028 140.282135 151.575775 153.902283 188.800903 193.460266 276.964386 276.965149 282.355988 282.356720 369.144958 373.662537 430.798462 430.798462 434.021301 434.021301 504.339691 506.503204 0.0014833 -0.307059 0.634629 1.425943 20.356752 20.368834 48.014454 48.017841 58.085739 68.500214 68.501221 73.258949 73.259750 102.468643 102.469658 121.364037 140.282761 140.283203 151.561996 153.906799 188.801239 193.460663 276.965729 276.968781 282.355225 282.358154 369.145111 373.662231 430.798523 430.798553 434.021149 434.021179 504.330078 506.501404 0.0022250 0.179879 1.069979 2.147711 20.345404 20.372459 48.021519 48.029099 58.047504 68.501053 68.503304 73.261696 73.263489 102.459312 102.461586 121.377655 140.283997 140.284958 151.539276 153.914185 188.801819 193.461304 276.967987 276.974792 282.353943 282.360535 369.145355 373.661713 430.798615 430.798676 434.020905 434.020996 504.314209 506.498383 0.0029667 0.465180 1.476391 2.867058 20.329571 20.377361 48.031357 48.044743 57.994083 68.502213 68.506203 73.265533 73.268700 102.446297 102.450310 121.396675 140.285706 140.287399 151.507919 153.924210 188.802643 193.462173 276.971100 276.983124 282.352173 282.363800 369.145721 373.661011 430.798737 430.798859 434.020569 434.020721 504.292297 506.494202 0.0037084 0.681493 1.871734 3.584913 20.309309 20.383366 48.043915 48.064648 57.925575 68.503700 68.509872 73.270447 73.275345 102.429649 102.435867 121.421051 140.287903 140.290527 151.468399 153.936569 188.803726 193.463242 276.975098 276.993713 282.349915 282.367920 369.146149 373.660126 430.798920 430.799072 434.020142 434.020355 504.264618 506.488861 0.0044500 0.885886 2.260711 4.301446 20.284685 20.390251 48.059132 48.088665 57.842113 68.505508 68.514305 73.276436 73.283409 102.409431 102.418289 121.450706 140.290558 140.294296 151.421219 153.950958 188.805084 193.464508 276.979950 277.006439 282.347168 282.372803 369.146667 373.659058 430.799103 430.799347 434.019592 434.019928 504.231567 506.482391 0.0051917 1.089666 2.645003 5.016607 20.255781 20.397760 48.076927 48.116611 57.743866 68.507629 68.519455 73.283463 73.292839 102.385727 102.397629 121.485573 140.293671 140.298706 151.366943 153.967010 188.806717 193.465927 276.985565 277.021210 282.343933 282.378357 369.147278 373.657867 430.799347 430.799683 434.018982 434.019409 504.193542 506.474823 0.0059334 1.297489 3.025268 5.730253 20.222691 20.405590 48.097210 48.148281 57.631027 68.510048 68.525284 73.291534 73.303589 102.358627 102.373932 121.525543 140.297226 140.303711 151.306198 153.984406 188.808670 193.467453 276.992004 277.037842 282.340210 282.384521 369.147980 373.656525 430.799622 430.800049 434.018280 434.018829 504.151062 506.466248 0.0066751 1.511842 3.401744 6.442198 20.185511 20.413404 48.119877 48.183441 57.503822 68.512764 68.531738 73.300606 73.315613 102.328224 102.347267 121.570526 140.301224 140.309280 151.239609 154.002792 188.810959 193.469055 276.999146 277.056213 282.335999 282.391174 369.148743 373.655060 430.799957 430.800446 434.017487 434.018158 504.104675 506.456696 0.0074167 1.734222 3.774478 7.152221 20.144350 20.420835 48.144814 48.221832 57.362499 68.515762 68.538765 73.310669 73.328850 102.294647 102.317703 121.620377 140.305634 140.315399 151.167816 154.021866 188.813583 193.470688 277.007019 277.076111 282.331360 282.398193 369.149597 373.653534 430.800323 430.800934 434.016632 434.017456 504.054932 506.446228 0.0081584 1.965570 4.143427 7.860078 20.099323 20.427490 48.171894 48.263176 57.207352 68.519028 68.546318 73.321686 73.343231 102.258026 102.285332 121.674965 140.310425 140.322021 151.091431 154.041382 188.816605 193.472290 277.015533 277.097412 282.326233 282.405457 369.150482 373.651947 430.800720 430.801422 434.015686 434.016663 504.002472 506.434998 0.0089001 2.206465 4.508510 8.565502 20.050545 20.432949 48.200985 48.307182 57.038692 68.522552 68.554329 73.333633 73.358696 102.218491 102.250244 121.734123 140.315613 140.329102 151.011063 154.061096 188.820007 193.473846 277.024658 277.119904 282.320709 282.412872 369.151459 373.650299 430.801147 430.802002 434.014679 434.015808 503.947906 506.423035 0.0096417 2.457221 4.869633 9.268206 19.998129 20.436777 48.231945 48.353539 56.856869 68.526314 68.562744 73.346474 73.375153 102.176201 102.212540 121.797691 140.321152 140.336594 150.927307 154.080811 188.823837 193.475266 277.034332 277.143372 282.314728 282.420288 369.152466 373.648651 430.801636 430.802582 434.013611 434.014893 503.891937 506.410492 0.0103834 2.717949 5.226705 9.967877 19.942192 20.438528 48.264626 48.401936 56.662266 68.530312 68.571487 73.360161 73.392548 102.131325 102.172333 121.865463 140.327026 140.344482 150.840714 154.100388 188.828110 193.476517 277.044495 277.167603 282.308380 282.427551 369.153503 373.647003 430.802124 430.803253 434.012482 434.013947 503.835175 506.397430 0.0111251 2.988593 5.579648 10.664185 19.882839 20.437750 48.298866 48.452045 56.455288 68.534523 68.580505 73.374664 73.410782 102.084030 102.129745 121.937241 140.333221 140.352692 150.751846 154.119705 188.832855 193.477554 277.055145 277.192413 282.301605 282.434601 369.154602 373.645416 430.802704 430.803925 434.011292 434.012909 503.778320 506.383972 0.0118668 3.268964 5.928400 11.356771 19.820177 20.433983 48.334511 48.503536 56.236385 68.538925 68.589729 73.389931 73.429771 102.034492 102.084908 122.012787 140.339691 140.361191 150.661224 154.138672 188.838058 193.478317 277.066162 277.217621 282.294495 282.441254 369.155701 373.643890 430.803284 430.804657 434.010040 434.011841 503.722015 506.370270 0.0126084 3.558755 6.272919 12.045253 19.754297 20.426773 48.371391 48.556087 56.006027 68.543510 68.599083 73.405922 73.449432 101.982918 102.037971 122.091873 140.346420 140.369934 150.569305 154.157242 188.843765 193.478775 277.077515 277.242981 282.287018 282.447418 369.156830 373.642487 430.803925 430.805420 434.008759 434.010742 503.666901 506.356384 0.0133501 3.857561 6.613184 12.729221 19.685282 20.415674 48.409340 48.609371 55.764732 68.548248 68.608513 73.422577 73.469681 101.929489 101.989082 122.174232 140.353394 140.378876 150.476578 154.175385 188.849960 193.478882 277.089142 277.268311 282.279236 282.452972 369.157959 373.641174 430.804596 430.806213 434.007446 434.009583 503.613586 506.342438 0.0140918 4.164896 6.949193 13.408239 19.613197 20.400253 48.448185 48.663071 55.513046 68.553139 68.617950 73.439842 73.490410 101.874428 101.938416 122.259590 140.360580 140.387955 150.383469 154.193069 188.856674 193.478592 277.100983 277.293427 282.271118 282.457794 369.159119 373.639984 430.805328 430.807037 434.006104 434.008392 503.562622 506.328491 0.0148335 4.480199 7.280966 14.081840 19.538101 20.380091 48.487759 48.716873 55.251541 68.558144 68.627335 73.457657 73.511543 101.817940 101.886131 122.347649 140.367935 140.397156 150.290390 154.210327 188.863892 193.477859 277.113007 277.318146 282.262756 282.461853 369.160248 373.638977 430.806061 430.807892 434.004730 434.007172 503.514618 506.314667 0.0155751 4.802850 7.608538 14.749521 19.460030 20.354786 48.527885 48.770489 54.980846 68.563255 68.636612 73.475967 73.532982 101.760246 101.832428 122.438103 140.375443 140.406403 150.197739 154.227142 188.871597 193.476685 277.125122 277.342285 282.254150 282.464996 369.161377 373.638123 430.806854 430.808777 434.003326 434.005920 503.470001 506.300995 0.0163168 5.132177 7.931960 15.410750 19.379005 20.323971 48.568398 48.823624 54.701611 68.568451 68.645714 73.494698 73.554634 101.701576 101.777489 122.530632 140.383072 140.415665 150.105881 154.243561 188.879822 193.475006 277.137299 277.365723 282.245331 282.467224 369.162476 373.637482 430.807648 430.809692 434.001923 434.004639 503.429260 506.287537 0.0170585 5.467461 8.251296 16.064955 19.295033 20.287300 48.609123 48.876022 54.414532 68.573708 68.654610 73.513786 73.576401 101.642151 101.721512 122.624893 140.390793 140.424896 150.015137 154.259628 188.888519 193.472839 277.149445 277.388306 282.236359 282.468445 369.163544 373.637024 430.808502 430.810638 434.000519 434.003357 503.392792 506.274292 0.0178001 5.807946 8.566616 16.711523 19.208097 20.244459 48.649902 48.927433 54.120350 68.579010 68.663231 73.533157 73.598206 101.582207 101.664719 122.720528 140.398575 140.434067 149.925827 154.275345 188.897675 193.470139 277.161560 277.409882 282.227203 282.468628 369.164612 373.636780 430.809357 430.811584 433.999084 434.002045 503.360931 506.261353 0.0185418 6.152847 8.877998 17.349796 19.118170 20.195171 48.690563 48.977631 53.819851 68.584328 68.671555 73.552734 73.619942 101.521973 101.607323 122.817184 140.406372 140.443130 149.838242 154.290756 188.907272 193.466934 277.173553 277.430389 282.217957 282.467743 369.165619 373.636749 430.810272 430.812561 433.997681 434.000732 503.333923 506.248657 0.0192835 6.501349 9.185517 17.979074 19.025206 20.139200 48.730949 49.026405 53.513866 68.589653 68.679535 73.572456 73.641525 101.461693 101.549553 122.914474 140.414185 140.452042 149.752655 154.305908 188.917282 193.463211 277.185394 277.449707 282.208618 282.465820 369.166595 373.636963 430.811188 430.813538 433.996277 433.999451 503.311981 506.236206 0.0200252 6.852615 9.489244 18.598600 18.929146 20.076347 48.770905 49.073574 53.203281 68.594955 68.687141 73.592224 73.662872 101.401596 101.491631 123.012016 140.421951 140.460770 149.669296 154.320816 188.927658 193.458984 277.197021 277.467773 282.199249 282.462860 369.167542 373.637360 430.812103 430.814545 433.994904 433.998138 503.295288 506.223969 0.0207668 7.205790 9.789242 18.829918 19.207563 20.006462 48.810284 49.118977 52.889034 68.600212 68.694344 73.611977 73.683907 101.341927 101.433792 123.109413 140.429657 140.469299 149.588409 154.335510 188.938354 193.454269 277.208374 277.484558 282.189880 282.458862 369.168427 373.637970 430.813049 430.815521 433.993530 433.996826 503.283844 506.211914 0.0215085 7.560001 10.085552 18.727446 19.805088 19.929441 48.848934 49.162476 52.572128 68.605408 68.701134 73.631615 73.704536 101.282913 101.376289 123.206268 140.437286 140.477585 149.510162 154.349976 188.949341 193.449097 277.219482 277.500031 282.180573 282.453918 369.169281 373.638763 430.813995 430.816528 433.992188 433.995544 503.277649 506.199951 0.0222502 7.914362 10.378201 18.621647 19.845234 20.390236 48.886719 49.203960 52.253624 68.610527 68.707489 73.651070 73.724686 101.224792 101.319351 123.302170 140.444778 140.485596 149.434753 154.364258 188.960556 193.443497 277.230255 277.514160 282.171326 282.448090 369.170074 373.639771 430.814941 430.817505 433.990875 433.994263 503.276672 506.188080 0.0229919 8.267971 10.667180 18.512445 19.753841 20.961988 48.923504 49.243332 51.934666 68.615540 68.713402 73.670242 73.744286 101.167801 101.263222 123.396706 140.452118 140.493332 149.362335 154.378326 188.971939 193.437515 277.240662 277.526917 282.162201 282.441406 369.170807 373.640930 430.815918 430.818481 433.989594 433.993042 503.280701 506.176178 0.0237335 8.619910 10.952446 18.399773 19.655333 21.519255 48.959164 49.280521 51.616459 68.620430 68.718872 73.689064 73.763268 101.112160 101.208160 123.489471 140.459274 140.500732 149.293060 154.392166 188.983429 193.431198 277.250671 277.538391 282.153229 282.433990 369.171478 373.642242 430.816864 430.819427 433.988373 433.991821 503.289551 506.164215 0.0244752 8.969246 11.233910 18.283579 19.549837 22.060850 48.993572 49.315483 51.300308 68.625183 68.723892 73.707451 73.781563 101.058090 101.154396 123.580055 140.466217 140.507812 149.227051 154.405762 188.994934 193.424606 277.260254 277.548584 282.144470 282.425934 369.172119 373.643707 430.817780 430.820374 433.987183 433.990631 503.302887 506.152100 0.0252169 9.315018 11.511424 18.163845 19.437557 22.585503 49.026623 49.348186 50.987591 68.629776 68.728485 73.725304 73.799110 101.005814 101.102173 123.668053 140.472931 140.514542 149.164398 154.419083 189.006409 193.417801 277.269409 277.557526 282.135956 282.417358 369.172729 373.645294 430.818726 430.821289 433.986053 433.989502 503.320374 506.139862 0.0259585 9.656237 11.784775 18.040602 19.318783 23.091837 49.058201 49.378616 50.679794 68.634186 68.732643 73.742561 73.815857 100.955536 101.051735 123.753059 140.479370 140.520905 149.105209 154.432083 189.017776 193.410843 277.278076 277.565308 282.127716 282.408386 369.173248 373.646942 430.819611 430.822174 433.984955 433.988403 503.341553 506.127380 0.0267002 9.991869 12.053660 17.913933 19.193897 23.578375 49.088207 49.406776 50.378494 68.638397 68.736389 73.759132 73.831749 100.907463 101.003304 123.834686 140.485535 140.526886 149.049576 154.444702 189.028931 193.403824 277.286255 277.571991 282.119812 282.399109 369.173737 373.648682 430.820496 430.823059 433.983917 433.987335 503.365967 506.114716 0.0274419 10.320823 12.317676 17.784019 19.063395 24.043535 49.116550 49.432690 50.085369 68.642403 68.739738 73.774940 73.846725 100.861794 100.957115 123.912552 140.491379 140.532486 148.997559 154.456909 189.039810 193.396790 277.293915 277.577667 282.112244 282.389740 369.174164 373.650452 430.821320 430.823883 433.982941 433.986359 503.393036 506.101868 0.0281836 10.641921 12.576282 17.651150 18.927910 24.485626 49.143139 49.456383 49.802204 68.646179 68.742714 73.789909 73.860764 100.818703 100.913376 123.986290 140.496887 140.537689 148.949219 154.468597 189.050323 193.389847 277.301086 277.582428 282.105103 282.380310 369.174561 373.652222 430.822113 430.824646 433.982025 433.985413 503.422180 506.088867 0.0289252 10.953870 12.828777 17.515772 18.788240 24.902857 49.167892 49.477898 49.530865 68.649712 68.745331 73.803970 73.873802 100.778374 100.872307 124.055550 140.502045 140.542480 148.904617 154.479736 189.060379 193.383072 277.307678 277.586334 282.098389 282.371033 369.174927 373.653961 430.822876 430.825378 433.981171 433.984528 503.452728 506.075806 0.0296669 11.255210 13.074249 17.378544 18.645397 25.293344 49.190739 49.273323 49.497280 68.652985 68.747620 73.817055 73.885826 100.740974 100.834091 124.120003 140.506821 140.546875 148.863770 154.490234 189.069916 193.376526 277.313751 277.589478 282.092102 282.362030 369.175232 373.655670 430.823608 430.826080 433.980377 433.983704 503.484039 506.062805 0.0304086 11.544260 13.311510 17.240393 18.500664 25.655125 49.031605 49.211609 49.514584 68.655991 68.749596 73.829102 73.896782 100.706650 100.798927 124.179321 140.511200 140.550842 148.826736 154.500015 189.078827 193.370331 277.319275 277.591980 282.086365 282.353424 369.175507 373.657318 430.824249 430.826691 433.979675 433.982941 503.515381 506.049988 0.0311503 11.819027 13.539019 17.102612 18.355671 25.986187 48.807793 49.230446 49.529865 68.658707 68.751289 73.840042 73.906662 100.675545 100.766975 124.233223 140.515167 140.554413 148.793533 154.509018 189.087051 193.364517 277.324219 277.593933 282.081116 282.345337 369.175720 373.658875 430.824860 430.827271 433.979034 433.982269 503.546021 506.037598 0.0318919 12.077106 13.754771 16.966972 18.212509 26.284500 48.603977 49.247192 49.543182 68.661133 68.752724 73.849831 73.915428 100.647789 100.738396 124.281433 140.518707 140.557556 148.764191 154.517166 189.094498 193.359207 277.328583 277.595428 282.076416 282.337891 369.175934 373.660278 430.825409 430.827789 433.978455 433.981659 503.575226 506.025787 0.0326336 12.315541 13.956169 16.835848 18.073854 26.548058 48.422207 49.261803 49.554592 68.663261 68.753914 73.858421 73.923073 100.623497 100.713333 124.323723 140.521790 140.560287 148.738724 154.524368 189.101105 193.354431 277.332397 277.596527 282.072296 282.331207 369.176117 373.661560 430.825867 430.828247 433.977936 433.981110 503.602325 506.014862 0.0333753 12.530704 14.139871 16.712368 17.943121 26.774931 48.264465 49.274231 49.564144 68.665070 68.754883 73.865761 73.929565 100.602776 100.691910 124.359879 140.524429 140.562592 148.717163 154.530594 189.106812 193.350281 277.335602 277.597321 282.068787 282.325348 369.176239 373.662689 430.826294 430.828644 433.977509 433.980652 503.626587 506.005005 0.0341169 12.718178 14.301672 16.600512 17.824570 26.963331 48.132576 49.284451 49.571888 68.666565 68.755646 73.871819 73.934891 100.585693 100.674240 124.389709 140.526611 140.564468 148.699493 154.535767 189.111572 193.346802 277.338257 277.597870 282.065887 282.320465 369.176361 373.663635 430.826630 430.828949 433.977173 433.980286 503.647430 505.996521 0.0348586 12.872799 14.436507 16.505081 17.723320 27.111671 48.028156 49.292427 49.577869 68.667725 68.756226 73.876564 73.939049 100.572334 100.660393 124.413071 140.528305 140.565948 148.685745 154.539841 189.115311 193.344055 277.340302 277.598236 282.063629 282.316559 369.176453 373.664398 430.826904 430.829193 433.976898 433.980011 503.664246 505.989624 0.0356003 12.988957 14.538731 16.431408 17.645058 27.218630 47.952553 49.298138 49.582111 68.668564 68.756638 73.879967 73.942032 100.562759 100.650459 124.429840 140.529526 140.566986 148.675919 154.542786 189.118011 193.342056 277.341766 277.598480 282.061981 282.313751 369.176514 373.664917 430.827087 430.829376 433.976715 433.979797 503.676605 505.984558 0.0363420 13.061318 14.602855 16.384619 17.595299 27.283216 47.906769 49.301571 49.584648 68.669067 68.756874 73.882019 73.943817 100.556992 100.644478 124.439941 140.530258 140.567627 148.670029 154.544556 189.119644 193.340851 277.342651 277.598602 282.061005 282.312042 369.176544 373.665253 430.827209 430.829498 433.976593 433.979675 503.684174 505.981445 0.0370836 13.085930 14.624748 16.368544 17.578192 27.304813 47.891438 49.302719 49.585495 68.669235 68.756950 73.882706 73.944412 100.555069 100.642479 124.443314 140.530502 140.567825 148.668060 154.545151 189.120193 193.340439 277.342957 277.598633 282.060669 282.311462 369.176544 373.665375 430.827240 430.829529 433.976532 433.979614 503.686707 505.980377