Results from calculations



Results:


formula energy eV/fu space group A(Ang) B(Ang) C(Ang) alpha beta gamma Area (Ang^2) COD_ID DOSBands stress fit (a(x-1)^2) Binding energy meV.Ang^-2 Phonons (THz) Phonon data Empirical fitting data
Se2Sn-303461.65967064P-3m1 3.864 3.86 12.003 90 90 119.999 12.917 0 DOS Bands 58.06326500 -17.057316713531 x x x
NB-2169.49954373P-6m2 2.508 2.508 6.686 90 90 120 5.447 1010602 DOS Bands 120.89043500 -29.457732696886 x x x
Sn2S2-362492.85956478Pnma 4.08 4.253 11.203 90 90 90 17.352 1011253 DOS Bands 49.36451500 -32.29801866983 x x x
S2Mo-132997.13506378P6_3/mmc 3.16 3.16 12.042 90 90 119.997 8.648 1011286 DOS Bands 88.25685000 -35.260895005881 x x x
SnS2-192125.73921037P-3m1 3.694 3.694 12.003 90 90 120.001 11.817 1011330 DOS Bands 62.68549500 -16.991590930029 x x x
C2-2074.29982514R-3m 2.463 2.463 7 90 90 120 5.251 1200018 DOS Bands 136.89981500 -30.503686916796 x x x
Se2Mo-244332.54811225R3m 3.291 3.291 13.422 90 90 120 9.38 1528933 DOS Bands 79.63458500 -34.316391256866 x x x
Se2Sn2-473828.86513277Pnma 4.341 4.264 11.686 90 90 90 18.51 1537675 DOS Bands 65.43444500 -28.896122638902 x x x
Se2Nb-237995.13569998P6_3/mmc 3.447 3.447 12.048 90 90 119.994 10.291 1539310 DOS Bands 78.64414000 -37.343311631474 x x x
Fe2S2-91294.70412344P4/nmm 0 0 0 0 0 0 0 4124261 DOS Bands 0 x x x
WS2-474458.93000182P6_3/mmc 3.166 3.166 12.237 90 90 119.999 8.681 5910003 DOS Bands 96.01629500 -32.254138929732 x x x
GeI2-450626.87593478P-3m1 4.256 4.256 12 90 90 119.999 15.687 9009105 DOS Bands 38.76045000 -11.733615093728 x x x
WSe2-585794.15806756P6_3/mmc 3.294 3.294 12.97 90 90 119.997 9.397 9009146 DOS Bands 84.24850000 -28.938218570574 x x x
Se2Fe2-202629.48459045P4/nmm 3.66 3.66 5.306 90 90 90 13.396 4002154 DOS Bands 149.06598000 -57.883663033636 x x x
Ti1Se2-2h-156395.56206568 3.476 3.476 25 90 90 120.003 10.464 Ti1Se2-2h DOS Bands 60.52106000 -13.25493138379205 x x x
Ti1Se2-1t-156395.87900557 3.496 3.496 25 90 90 119.997 10.585 Ti1Se2-1t DOS Bands 50.65562000 -15.820460651865847 x x x
Ti1S2-3r-45059.99569611 3.329 3.329 25 90 90 120.007 9.597 Ti1S2-3r DOS Bands 91.69918000 -10.73413587579452 x x x
Ti1S2-2h-45059.99569574 3.329 3.329 25 90 90 120.007 9.597 Ti1S2-2h DOS Bands 91.25056000 -14.200587371053453 x x x
Ti1S2-1t-45060.33626395 3.372 3.372 25 90 90 120.002 9.847 Ti1S2-1t DOS Bands 65.47211000 0 x x x
Sn1Te2-3r-545556.60603863 3.508 3.341 25 90 90 119.996 10.15 Sn1Te2-3r DOS Bands 121.52232250 -7.9549795073891625 x x x
Sn1Te2-2h-545556.60595594 3.341 3.507 25 90 90 119.996 10.148 Sn1Te2-2h DOS Bands 148.41427000 -6.695083858888451 x x x
Sn1Te2-1t-545556.39720968 3.379 3.379 25 90 90 120.01 9.887 Sn1Te2-1t DOS Bands 136.33330000 -11.792368008496005 x x x
Sn1Se2-3r-303460.01577076 3.356 3.093 25 90 90 120.004 8.989 Sn1Se2-3r DOS Bands 109.90571000 -11.497180665257536 x x x
Sn1Se2-2h-303460.01591692 3.093 3.354 25 90 90 120.004 8.984 Sn1Se2-2h DOS Bands 109.54996000 -10.789916184327694 x x x
Sn1Se2-1t-303459.75047518 3.137 3.137 25 90 90 120.005 8.522 Sn1Se2-1t DOS Bands 51.66429000 -162.32733413517954 x x x
Sn1S2-3r-192124.83374841 3.609 3.609 25 90 90 120.003 11.28 Sn1S2-3r DOS Bands 78.48557000 -5.201978014184397 x x x
Sn1S2-2h-192124.83374943 3.609 3.609 25 90 90 120.003 11.28 Sn1S2-2h DOS Bands 78.27818000 -9.112865735815603 x x x
Sn1S2-1t-192125.71039573 3.691 3.691 25 90 90 119.997 11.799 Sn1S2-1t DOS Bands 43.80249000 -8.24046571743368 x x x
Pt1Te2-3r-893482.18652353 3.594 3.388 25 90 90 120.001 10.545 Pt1Te2-3r DOS Bands 129.11638222 -53.111041488857275 x x x
Pt1Te2-2h-893482.18668252 3.388 3.594 25 90 90 120.001 10.545 Pt1Te2-2h DOS Bands 110.91234333 -2.4457093409198674 x x x
Pt1Te2-1t-893482.78246584 3.618 3.618 25 90 90 120.002 11.336 Pt1Te2-1t DOS Bands 145.16188920 -7.5088268348623854 x x x
Pt1Se2-3r-651385.91508148 3.474 3.474 25 90 90 119.996 10.452 Pt1Se2-3r DOS Bands 128.37621111 -18.917320225794107 x x x
Pt1Se2-2h-651385.90914260 3.466 3.466 25 90 90 120.005 10.403 Pt1Se2-2h DOS Bands 135.79237000 -24.589371575507066 x x x
Pt1Se2-1t-651387.25768990 3.66 3.66 25 90 90 119.997 11.601 Pt1Se2-1t DOS Bands 26.78350880 -16.47882695457288 x x x
Pt1S2-3r-540049.35947175 3.403 3.403 25 90 90 119.993 10.03 Pt1S2-3r DOS Bands 95.89986500 -24.326696011964106 x x x
Pt1S2-2h-540049.35852820 3.401 3.401 25 90 90 119.996 10.018 Pt1S2-2h DOS Bands 98.28990000 -26.222940806548213 x x x
Pt1S2-1t-540051.19959153 3.544 3.544 25 90 90 120.002 10.877 Pt1S2-1t DOS Bands 39.88407500 0 x x x
Pd1Te2-3r-514072.96466069 3.401 3.401 25 90 90 120.01 10.016 Pd1Te2-3r DOS Bands 92.61420000 -8.375477186501598 x x x
Pd1Te2-2h-514072.96453757 3.4 3.4 25 90 90 119.996 10.012 Pd1Te2-2h DOS Bands 95.85107000 -8.494115011985617 x x x
Pd1Te2-1t-514073.16738438 3.553 3.361 25 90 90 120.005 10.341 Pd1Te2-1t DOS Bands 105.04302500 -9.83633255971376 x x x
Pd1Se2-3r-271976.31572104 3.142 3.142 25 90 90 120 8.55 Pd1Se2-3r DOS Bands 93.52805500 -38.678105555555554 x x x
Pd1Se2-2h-271976.32045473 3.133 3.133 25 90 90 119.994 8.501 Pd1Se2-2h DOS Bands 97.07894000 -48.14730802258558 x x x
Pd1Se2-1t-271976.91761900 3.426 3.426 25 90 90 120 10.165 Pd1Se2-1t DOS Bands 113.21421188 -18.153338121003443 x x x
Pd1S2-3r-160639.88124492 3.354 3.354 25 90 90 119.997 9.742 Pd1S2-3r DOS Bands 123.30939000 -47.115840689796755 x x x
Pd1S2-2h-160639.88004944 3.35 3.351 25 90 90 119.993 9.723 Pd1S2-2h DOS Bands 128.03600000 -22.178486835338887 x x x
Pd1S2-1t-160641.09200819 3.519 3.519 25 90 90 120.003 10.724 Pd1S2-1t DOS Bands 137.34720333 -15.714957525177173 x x x
Pb1Te2-3r-965349.16916410 3.47 3.47 25 90 90 120.001 10.428 Pb1Te2-3r DOS Bands 41.50412000 0 x x x
Pb1Te2-2h-965349.16913713 3.47 3.47 25 90 90 120.001 10.428 Pb1Te2-2h DOS Bands 41.62178000 -8.359792961258151 x x x
Pb1Te2-1t-965349.07163626 3.442 3.442 25 90 90 119.999 10.26 Pb1Te2-1t DOS Bands 56.81734000 -11.709498927875243 x x x
Pb1Se2-3r-723252.48701783 3.539 3.186 25 90 90 120.001 9.765 Pb1Se2-3r DOS Bands 53.27364000 -123.77858535586277 x x x
Pb1Se2-2h-723252.48705399 3.186 3.538 25 90 90 120.001 9.762 Pb1Se2-2h DOS Bands 53.55073000 0 x x x
Pb1Se2-1t-723252.26301332 3.234 3.234 25 90 90 119.998 9.058 Pb1Se2-1t DOS Bands 101.83573000 -109.03796296091852 x x x
Pb1S2-3r-611916.31634978 3.754 3.754 25 90 90 120 12.204 Pb1S2-3r DOS Bands 78.37558000 -84.03977626188136 x x x
Pb1S2-2h-611916.31634913 3.753 3.754 25 90 90 120 12.201 Pb1S2-2h DOS Bands 76.73535000 0 x x x
Pb1S2-1t-611917.01565843 3.831 3.831 25 90 90 119.992 12.711 Pb1S2-1t DOS Bands 137.45769000 0 x x x
Ni1Te2-3r-416756.12870272 3.553 3.553 25 90 90 120.007 10.932 Ni1Te2-3r DOS Bands 134.66414250 -14.977877103915112 x x x
Ni1Te2-2h-416756.11015124 3.518 3.518 25 90 90 119.997 10.719 Ni1Te2-2h DOS Bands 131.25897812 -26.317348353391175 x x x
Ni1Te2-1t-416756.27172808 3.548 3.548 25 90 90 120.005 10.901 Ni1Te2-1t DOS Bands 134.45488250 -13.086847215851757 x x x
Ni1Se2-3r-174659.92977925 3.349 3.348 25 90 90 119.995 9.711 Ni1Se2-3r DOS Bands 111.45500000 -29.25237138296777 x x x
Ni1Se2-2h-174659.92953223 3.347 3.347 25 90 90 119.998 9.702 Ni1Se2-2h DOS Bands 117.16104000 -28.39495670995671 x x x
Ni1Se2-1t-174660.26879084 3.371 3.371 25 90 90 120.011 9.84 Ni1Se2-1t DOS Bands 95.72413687 -36.53885650406504 x x x
Ni1S2-3r-63323.76872687 3.327 3.327 25 90 90 120.001 9.586 Ni1S2-3r DOS Bands 116.48675750 -28.40738942207386 x x x
Ni1S2-2h-63323.74820611 3.31 3.31 25 90 90 119.996 9.489 Ni1S2-2h DOS Bands 107.40050813 -22.21046985983771 x x x
Ni1S2-1t-63324.32884778 3.336 3.336 25 90 90 120.001 9.638 Ni1S2-1t DOS Bands 48.59106000 -27.256367814899356 x x x
Mo1Te2-3r-486427.51051558 3.518 3.518 25 90 90 120.006 10.718 Mo1Te2-3r DOS Bands 39.11275000 0 x x x
Mo1Te2-2h-486427.51047157 3.517 3.517 25 90 90 120.006 10.711 Mo1Te2-2h DOS Bands 130.64296250 0 x x x
Mo1Te2-1t-486427.03406357 3.462 3.462 25 90 90 120.001 10.38 Mo1Te2-1t DOS Bands 143.19154250 0 x x x
Mo1Se2-3r-244332.53022353 3.293 3.293 25 90 90 120 9.391 Mo1Se2-3r DOS Bands 95.74100000 0 x x x
Mo1Se2-2h-244332.53021202 3.292 3.293 25 90 90 120 9.388 Mo1Se2-2h DOS Bands 94.72039000 0 x x x
Mo1Se2-1t-244331.81527493 3.253 3.253 25 90 90 119.994 9.165 Mo1Se2-1t DOS Bands 119.99048000 0 x x x
Mo1S2-3r-132997.11554637 3.163 3.163 25 90 90 119.994 8.665 Mo1S2-3r DOS Bands 117.13003000 0 x x x
Mo1S2-2h-132997.11554669 3.162 3.163 25 90 90 119.994 8.662 Mo1S2-2h DOS Bands 116.65171000 0 x x x
Mo1S2-1t-132996.22858288 3.154 3.154 25 90 90 120.004 8.615 Mo1S2-1t DOS Bands 92.08115000 0 x x x
Hf1Te2-3r-797307.89278610 3.927 3.317 25 90 90 120.004 11.28 Hf1Te2-3r DOS Bands 119.99796750 0 x x x
Hf1Te2-2h-797307.89252219 3.317 3.927 25 90 90 120.004 11.28 Hf1Te2-2h DOS Bands 131.76768563 0 x x x
Hf1Te2-1t-797308.56564854 3.835 3.835 25 90 90 119.995 12.737 Hf1Te2-1t DOS Bands 128.10619480 0 x x x
Hf1Se2-3r-555213.37853365 3.664 3.664 25 90 90 120.001 11.626 Hf1Se2-3r DOS Bands 62.30590000 0 x x x
Hf1Se2-2h-555213.37852601 3.664 3.664 25 90 90 120.001 11.626 Hf1Se2-2h DOS Bands 61.57191000 0 x x x
Hf1Se2-1t-555213.85518606 3.749 3.749 25 90 90 119.991 12.173 Hf1Se2-1t DOS Bands 142.75396250 0 x x x
Hf1S2-3r-443877.90491589 3.527 3.527 25 90 90 120.003 10.773 Hf1S2-3r DOS Bands 85.33568000 0 x x x
Hf1S2-2h-443877.90491491 3.527 3.527 25 90 90 120.003 10.773 Hf1S2-2h DOS Bands 84.72308000 0 x x x
Hf1S2-1t-443878.51148002 3.632 3.632 25 90 90 119.995 11.425 Hf1S2-1t DOS Bands 138.24563000 0 x x x
Ge1Te2-3r-432630.16324064 3.535 3.299 25 90 90 119.993 10.1 Ge1Te2-3r DOS Bands 138.84478000 0 x x x
Ge1Te2-2h-432630.16302752 3.299 3.534 25 90 90 119.993 10.097 Ge1Te2-2h DOS Bands 146.06886000 0 x x x
Ge1Te2-1t-432630.60630009 3.745 3.623 25 90 90 119.998 11.751 Ge1Te2-1t DOS Bands 134.84014250 0 x x x
Ge1Se2-3r-190534.09184297 3.386 3.385 25 90 90 120.003 9.926 Ge1Se2-3r DOS Bands 85.23080000 0 x x x
Ge1Se2-2h-190534.09184398 3.385 3.385 25 90 90 119.997 9.923 Ge1Se2-2h DOS Bands 68.63171000 0 x x x
Ge1Se2-1t-190534.82363258 3.62 3.62 25 90 90 120 11.349 Ge1Se2-1t DOS Bands 149.00731000 0 x x x
Ge1S2-3r-79197.95363736 3.379 3.379 25 90 90 120.001 9.888 Ge1S2-3r DOS Bands 83.37524000 0 x x x
Ge1S2-2h-79197.95363450 3.379 3.379 25 90 90 120.001 9.888 Ge1S2-2h DOS Bands 83.62151000 0 x x x
Ge1S2-1t-79199.06782510 3.445 3.445 25 90 90 120.003 10.278 Ge1S2-1t DOS Bands 78.34973000 0 x x x
Cr1Te2-3r-403881.01885955 3.456 3.456 25 90 90 120 10.344 Cr1Te2-3r DOS Bands 62.68144000 0 x x x
Cr1Te2-2h-403881.01884989 3.455 3.456 25 90 90 120 10.341 Cr1Te2-2h DOS Bands 115.36089000 0 x x x
Cr1Te2-1t-403880.74270343 3.442 3.442 25 90 90 119.999 10.26 Cr1Te2-1t DOS Bands 63.78037000 0 x x x
Cr1Se2-3r-161785.99801107 3.188 3.188 25 90 90 119.999 8.802 Cr1Se2-3r DOS Bands 93.61090000 0 x x x
Cr1Se2-2h-161785.99801377 3.188 3.188 25 90 90 119.999 8.802 Cr1Se2-2h DOS Bands 93.15399000 0 x x x
Cr1Se2-1t-161785.55777516 3.187 3.187 25 90 90 120.008 8.795 Cr1Se2-1t DOS Bands 79.87224000 0 x x x
Cr1S2-3r-50450.56139293 3.023 3.023 25 90 90 120.008 7.914 Cr1S2-3r DOS Bands 105.85036000 0 x x x
Cr1S2-2h-50450.56139359 3.023 3.023 25 90 90 120.008 7.914 Cr1S2-2h DOS Bands 105.48093000 0 x x x
Cr1S2-1t-50450.00406169 3.032 3.032 25 90 90 119.998 7.962 Cr1S2-1t DOS Bands 86.40704000 0 x x x
Ti1Se2-3r-156395.56207222 3.476 3.476 25 90 90 120.003 10.464 Ti1Se2-3r DOS Bands 61.10137000 -9.831902188455658 x x x
Ti1Te2-1t-398490.84431579 3.665 3.664 25 90 90 120.001 11.629 Ti1Te2-1t DOS Bands 93.94947111 -15.335794952274487 x x x
Ti1Te2-2h-398490.45994881 3.394 3.72 25 90 90 119.994 10.935 Ti1Te2-2h DOS Bands 103.78670889 -16.733726245999087 x x x
Ti1Te2-3r-398490.46125170 3.72 3.397 25 90 90 120.006 10.943 Ti1Te2-3r DOS Bands 123.68018750 0 x x x
W1S2-1t-474457.94687280 3.206 3.206 25 90 90 120.004 8.901 W1S2-1t DOS Bands 45.04329000 -21.929228401303224 x x x
W1S2-2h-474458.91451609 3.168 3.168 25 90 90 119.996 8.692 W1S2-2h DOS Bands 115.99995000 -15.809695754716982 x x x
W1S2-3r-474458.91451925 3.168 3.168 25 90 90 119.996 8.692 W1S2-3r DOS Bands 116.97185000 -11.326916417395307 x x x
W1Se2-1t-585793.32357173 3.262 3.262 25 90 90 120 9.215 W1Se2-1t DOS Bands 124.17870000 -17.16773586543679 x x x
W1Se2-2h-585794.14234364 3.295 3.295 25 90 90 119.989 9.404 W1Se2-2h DOS Bands 89.73066000 -14.896468364525735 x x x
W1Se2-3r-585794.14236016 3.295 3.295 25 90 90 120.004 9.402 W1Se2-3r DOS Bands 90.82899000 -10.63927244203361 x x x
W1Te2-1t-827888.33610645 3.473 3.473 25 90 90 119.99 10.447 W1Te2-1t DOS Bands 137.12329889 -15.159365272326983 x x x
W1Te2-2h-827888.88254330 3.52 3.52 25 90 90 119.995 10.731 W1Te2-2h DOS Bands 143.51141750 -14.815378110148169 x x x
W1Te2-3r-827888.88263319 3.521 3.521 25 90 90 119.995 10.737 W1Te2-3r DOS Bands 142.31781250 -9.530601657818758 x x x
Zr1S2-1t-120545.34669299 3.654 3.654 25 90 90 119.996 11.563 Zr1S2-1t DOS Bands 140.44869000 -14.993575326472369 x x x
Zr1S2-2h-120544.82881301 3.554 3.554 25 90 90 119.999 10.939 Zr1S2-2h DOS Bands 91.27315000 -13.863684340433313 x x x
Zr1S2-3r-120544.82881336 3.555 3.555 25 90 90 119.999 10.945 Zr1S2-3r DOS Bands 91.95224000 -10.02876783919598 x x x
Zr1Se2-1t-231880.73312764 3.739 3.739 25 90 90 120.007 12.106 Zr1Se2-1t DOS Bands 116.54576778 -14.826488848504873 x x x
Zr1Se2-2h-231880.37574309 3.669 3.669 25 90 90 119.997 11.658 Zr1Se2-2h DOS Bands 124.58862250 -12.901302710585005 x x x
Zr1Se2-3r-231880.37683499 3.679 3.678 25 90 90 119.994 11.719 Zr1Se2-3r DOS Bands 66.96809000 -9.243755951873027 x x x
Zr1Te2-1t-473975.54273077 3.784 3.783 25 90 90 120.008 12.396 Zr1Te2-1t DOS Bands 140.35919444 0 x x x
Zr1Te2-2h-473975.09536370 3.37 3.859 25 90 90 120.004 11.262 Zr1Te2-2h DOS Bands 129.69318333 0 x x x
Zr1Te2-3r-473975.09589008 3.86 3.371 25 90 90 119.996 11.269 Zr1Te2-3r DOS Bands 114.64948556 0 x x x

 

--- Created by Thomas Archer, Trinity College, Dublin ---