Runtime for cryst_R2SCAN-D3paw900_MA_freq, 2023-04-14 sys conf method formula SG ng m nm no ns na homo nb V nkp nscf nopt td ct p1 p2 nc ver/os TTF cryst R2SCAN-D3paw900 C12H8S8 P21/c 4 1 2 1 2 28 52 72 380 56 417 55 0.11 1057 72 72 1 6.3.1/LinuxIFC triazine cryst R2SCAN-D3paw900 C12H12N12 C2/c 4 2 2 1 2 18 30 72 178 216 327 49 0.14 1753 72 72 1 6.3.1/LinuxIFC naphthalene cryst R2SCAN-D3paw900 C20H16 P21/c 4 1 2 1 2 36 48 72 329 80 469 67 0.17 874 72 72 1 6.3.1/LinuxIFC benzeneO2 cryst R2SCAN-D3paw900 C12H8O4 P21/c 4 1 2 1 2 24 40 72 247 216 353 49 0.19 1044 72 72 1 6.3.1/LinuxIFC benzodithiopheneO2 cryst R2SCAN-D3paw900 C20H8O4S4 P21/n 4 1 2 1 2 36 68 144 416 50 459 67 0.22 1205 72 72 1 6.3.1/LinuxIFC bithiophene cryst R2SCAN-D3paw900 C16H12S4 P21/c 4 1 2 1 2 32 50 72 373 120 447 61 0.24 903 72 72 1 6.3.1/LinuxIFC TCNQ-F2 cryst R2SCAN-D3paw900 C24F4H4N8 C2/m 4 2 1 1 4 20 42 72 248 196 520 73 0.26 1210 72 72 1 6.3.1/LinuxIFC TTTT cryst R2SCAN-D3paw900 C20H8S8 P21/n 4 1 2 1 2 36 68 144 454 72 460 67 0.36 1283 72 72 1 6.3.1/LinuxIFC thiazolothiazolePh cryst R2SCAN-D3paw900 C32H20N4S4 P21/c 4 1 2 1 2 60 96 144 638 36 725 103 0.42 685 72 72 1 6.3.1/LinuxIFC TCNQ cryst R2SCAN-D3paw900 C48H16N16 C2/c 4 2 2 1 2 40 72 144 490 72 510 73 0.44 1163 72 72 1 6.3.1/LinuxIFC indigo cryst R2SCAN-D3paw900 C32H20N4O4 P21/n 4 1 2 1 2 60 96 144 568 45 719 103 0.45 632 72 72 1 6.3.1/LinuxIFC anthraquinone cryst R2SCAN-D3paw900 C28H16O4 P21/c 4 1 2 1 2 48 76 144 455 64 559 85 0.46 1034 72 72 1 6.3.1/LinuxIFC perylene cryst R2SCAN-D3paw900 C40H24 P21/c 4 1 2 1 2 64 92 144 580 45 735 109 0.47 625 72 72 1 6.3.1/LinuxIFC benzene cryst R2SCAN-D3paw900 C24H24 Pbca 8 1 4 1 2 48 60 144 447 144 328 49 0.47 1020 72 72 1 6.3.1/LinuxIFC phenazine cryst R2SCAN-D3paw900 C24H16N4 P21/n 4 1 2 1 2 44 66 144 425 105 510 79 0.51 988 72 72 1 6.3.1/LinuxIFC ICZb cryst R2SCAN-D3paw900 C36H24N4 P21/c 4 1 2 1 2 64 94 144 573 48 740 109 0.54 657 72 72 1 6.3.1/LinuxIFC anthracene cryst R2SCAN-D3paw900 C28H20 P21/c 4 1 2 1 2 48 66 144 445 96 539 85 0.56 1003 72 72 1 6.3.1/LinuxIFC IF12b cryst R2SCAN-D3paw900 C40H28 P21/n 4 1 2 1 2 68 94 144 612 48 766 115 0.62 664 72 72 1 6.3.1/LinuxIFC BTBT cryst R2SCAN-D3paw900 C28H16S4 P21/c 4 1 2 1 2 48 76 144 521 90 566 85 0.65 955 72 72 1 6.3.1/LinuxIFC ICZbCl2c cryst R2SCAN-D3paw900 C36Cl4H20N4 P21/c 4 1 2 1 2 64 106 144 648 48 774 109 0.67 649 72 72 1 6.3.1/LinuxIFC TCNQ-F4 cryst R2SCAN-D3paw900 C48F16N16 Pbca 8 1 4 1 2 80 192 288 1059 24 573 73 0.72 654 72 72 1 6.3.1/LinuxIFC DBTTF cryst R2SCAN-D3paw900 C28H16S8 P21/c 4 1 2 1 2 52 88 144 605 72 635 91 0.73 880 72 72 1 6.3.1/LinuxIFC chrysene cryst R2SCAN-D3paw900 C72H48 C12/n1* 8 1 4 1 2 120 168 288 1106 20 683 103 0.74 503 72 72 1 6.3.1/LinuxIFC coronene cryst R2SCAN-D3paw900 C48H24 P21/n 4 1 2 1 2 72 108 216 683 36 771 121 0.81 890 72 72 1 6.3.1/LinuxIFC dibenzoindigo cryst R2SCAN-D3paw900 C48H28N4O4 P21/n 4 1 2 1 2 84 132 216 793 30 931 139 0.82 586 72 72 1 6.3.1/LinuxIFC indigoCl2 cryst R2SCAN-D3paw900 C32Cl4H16N4O4 P21/c 4 1 2 1 2 60 108 144 648 63 743 103 0.84 679 72 72 1 6.3.1/LinuxIFC quinacridone cryst R2SCAN-D3paw900 C40H24N4O4 P21/c 4 1 2 1 2 72 114 216 669 32 782 121 0.86 1003 72 72 1 6.3.1/LinuxIFC TTPa cryst R2SCAN-D3paw900 C40H16N4S8 P21/n 4 1 2 1 2 68 122 216 785 36 806 115 0.87 804 72 72 1 6.3.1/LinuxIFC TTAa cryst R2SCAN-D3paw900 C44H20S8 P21/n 4 1 2 1 2 72 122 216 807 36 828 121 0.90 750 72 72 1 6.3.1/LinuxIFC pentaceneN2Cl4 cryst R2SCAN-D3paw900 C40Cl8H16N4 P21/n 4 1 2 1 2 68 126 216 795 32 797 115 0.91 915 72 72 1 6.3.1/LinuxIFC carbazole cryst R2SCAN-D3paw900 C48H36N4 Pnma 8 1 4 1 2 88 124 216 794 48 577 85 0.92 675 72 72 1 6.3.1/LinuxIFC BODIPY cryst R2SCAN-D3paw900 B8C72F16H56N16 C2/c 4 2 4 1 1 84 140 288 802 50 873 139 0.88 757 144 144 1 6.3.1/LinuxIFC PDI cryst R2SCAN-D3paw900 C48H20N4O8 P21/n 4 1 2 1 2 80 140 288 750 36 846 133 0.36 961 288 288 1 6.3.1/LinuxIFC pyrene cryst R2SCAN-D3paw900 C64H40 P21/a 4 1 4 1 1 104 148 288 991 27 1040 169 0.39 707 288 288 1 6.3.1/LinuxIFC PBBTZ cryst R2SCAN-D3paw900 C64H36N12S8 P21/n 4 1 4 1 1 120 200 288 1257 12 1285 193 0.39 744 288 288 1 6.3.1/LinuxIFC NDFPh cryst R2SCAN-D3paw900 C52H32O4 P21/c 4 1 2 1 2 88 132 288 856 40 885 145 0.45 924 288 288 1 6.3.1/LinuxIFC PTCDA cryst R2SCAN-D3paw900 C48H16O12 P21/c 4 1 2 1 2 76 140 288 745 48 818 127 0.45 983 288 288 1 6.3.1/LinuxIFC pentaceneN4O2 cryst R2SCAN-D3paw900 C36H16N8O4 P21/n 4 1 2 1 2 64 112 288 624 64 667 109 0.45 1469 288 288 1 6.3.1/LinuxIFC TTAb cryst R2SCAN-D3paw900 C44H20S8 P21/n 4 1 2 1 2 72 122 288 807 54 755 121 0.48 1176 288 288 1 6.3.1/LinuxIFC benzotrithiophene cryst R2SCAN-D3paw900 C48H24S12 P21/n 4 1 4 1 1 84 144 288 1031 36 884 139 0.50 1005 288 288 1 6.3.1/LinuxIFC TTPc cryst R2SCAN-D3paw900 C40H16N4S8 P21 2 1 2 1 1 68 122 288 805 24 1289 217 0.52 1768 288 288 1 6.3.1/LinuxIFC benzeneF6 cryst R2SCAN-D3paw900 C36F36 P21/n 4 1 6 2 1 72 198 288 861 48 837 121 0.56 825 288 288 1 6.3.1/LinuxIFC carbazoleNO2b cryst R2SCAN-D3paw900 C48H32N8O8 P21/n 4 1 4 1 1 96 156 288 929 36 985 157 0.56 861 288 288 1 6.3.1/LinuxIFC NDT cryst R2SCAN-D3paw900 C56H32S8 P21/c 4 1 4 2 2 96 152 288 1039 32 985 157 0.57 951 288 288 1 6.3.1/LinuxIFC triphenylene cryst R2SCAN-D3paw900 C72H48 P212121 4 1 4 1 1 120 168 288 1089 24 1196 193 0.60 781 288 288 1 6.3.1/LinuxIFC DNBDT cryst R2SCAN-D3paw900 C52H28S4 P21/n 4 1 2 1 2 84 130 288 824 54 845 139 0.60 1049 288 288 1 6.3.1/LinuxIFC NDI cryst R2SCAN-D3paw900 C28H12N4O8 P-1 2 1 2 2 2 52 96 288 506 64 1051 169 0.63 2074 288 288 1 6.3.1/LinuxIFC pentacene cryst R2SCAN-D3paw900 C44H28 P-1 2 1 2 2 2 72 102 288 646 40 1324 229 0.63 1588 288 288 1 6.3.1/LinuxIFC DNTT cryst R2SCAN-D3paw900 C44H24S4 P21 2 1 2 1 1 72 112 288 743 40 1337 229 0.64 1363 288 288 1 6.3.1/LinuxIFC IF21a cryst R2SCAN-D3paw900 C80H56 P21/c 4 1 4 1 1 136 188 288 1285 24 1388 217 0.69 565 288 288 1 6.3.1/LinuxIFC TPP cryst R2SCAN-D3paw900 C72H60P4 P21/c 4 1 4 1 1 136 184 288 1354 24 1374 217 0.71 581 288 288 1 6.3.1/LinuxIFC oligothiophene6 cryst R2SCAN-D3paw900 C48H28S12 P21/a 4 1 2 1 2 88 146 288 1018 48 909 145 0.72 999 288 288 1 6.3.1/LinuxIFC hexacene cryst R2SCAN-D3paw900 C52H32 P-1 2 1 2 2 2 84 120 288 745 40 1538 265 0.73 1078 288 288 1 6.3.1/LinuxIFC oligothiophene4 cryst R2SCAN-D3paw900 C32H20S8 P21/a 4 1 2 1 2 60 98 288 695 120 619 103 0.74 1610 288 288 1 6.3.1/LinuxIFC OPV3CN cryst R2SCAN-D3paw900 C96H64N8 Pbca 8 1 4 1 2 168 244 576 1669 16 848 139 0.78 855 288 288 1 6.3.1/LinuxIFC benzotrithiopheneA cryst R2SCAN-D3paw900 C48H24S12 P21 2 1 4 2 1 84 144 288 1010 36 1612 265 0.90 1005 288 288 1 6.3.1/LinuxIFC tetracene cryst R2SCAN-D3paw900 C36H24 P-1 2 1 2 2 2 60 84 288 554 90 1112 193 0.91 1900 288 288 1 6.3.1/LinuxIFC HMTTF cryst R2SCAN-D3paw900 C48H48S16 P21/c 4 1 4 1 1 112 168 288 1120 54 1135 181 0.97 623 288 288 1 6.3.1/LinuxIFC triptycene cryst R2SCAN-D3paw900 C80H56 P212121 4 1 4 1 1 136 188 288 1310 32 1402 217 0.98 590 288 288 1 6.3.1/LinuxIFC TTPb cryst R2SCAN-D3paw900 C80H32N8S16 P21/a 4 1 4 2 2 136 244 432 1590 16 1370 217 0.72 928 432 432 1 6.3.1/LinuxIFC spirobifluorene cryst R2SCAN-D3paw900 C100H64 P21/c 4 1 4 1 1 164 232 432 1638 18 1580 259 0.76 649 432 432 1 6.3.1/LinuxIFC