Runtime for cryst_R2SCAN-D3paw900_cg3, 2023-03-05 sys conf method formula SG ng m nm no ns na homo nb V nkp nscf nopt td ct p1 p2 nc ver/os anthracene cryst R2SCAN-D3paw900 C28H20 P21/c 4 1 2 1 2 48 66 108 445 96 100 32 0.05 512 72 72 4 6.3.1/LinuxIFC anthraquinone cryst R2SCAN-D3paw900 C28H16O4 P21/c 4 1 2 1 2 48 76 108 455 64 115 37 0.06 604 72 72 4 6.3.1/LinuxIFC benzene cryst R2SCAN-D3paw900 C24H24 Pbca 8 1 4 1 2 48 60 90 447 144 122 35 0.07 419 72 72 4 6.3.1/LinuxIFC benzeneF6 cryst R2SCAN-D3paw900 C36F36 P21/n 4 1 6 2 1 72 198 252 862 48 236 56 0.56 737 72 72 4 6.3.1/LinuxIFC benzeneO2 cryst R2SCAN-D3paw900 C12H8O4 P21/c 4 1 2 1 2 24 40 54 247 216 144 38 0.03 432 72 72 4 6.3.1/LinuxIFC benzodithiopheneO2 cryst R2SCAN-D3paw900 C20H8O4S4 P21/n 4 1 2 1 2 36 68 90 416 50 128 35 0.03 498 72 72 4 6.3.1/LinuxIFC benzotrithiophene cryst R2SCAN-D3paw900 C48H24S12 P21/n 4 1 4 1 1 84 144 198 1031 36 131 44 0.19 658 72 72 4 6.3.1/LinuxIFC benzotrithiopheneA cryst R2SCAN-D3paw900 C48H24S12 P21 2 1 4 2 1 84 144 198 1010 36 73 19 0.10 586 72 72 4 6.3.1/LinuxIFC bithiophene cryst R2SCAN-D3paw900 C16H12S4 P21/c 4 1 2 1 2 32 50 72 373 120 52 15 0.02 513 72 72 4 6.3.1/LinuxIFC BODIPY cryst R2SCAN-D3paw900 B8C72F16H56N16 C2/c 4 2 4 1 1 84 140 198 802 50 165 46 0.20 451 72 72 4 6.3.1/LinuxIFC BTBT cryst R2SCAN-D3paw900 C28H16S4 P21/c 4 1 2 1 2 48 76 108 521 90 62 18 0.04 516 72 72 4 6.3.1/LinuxIFC C60 cryst R2SCAN-D3paw900 C240 Pa-3 24 1 4 1 6 240 480 612 2773 27 51 9 0.16 118 72 72 4 6.3.1/LinuxIFC carbazole cryst R2SCAN-D3paw900 C48H36N4 Pnma 8 1 4 1 2 88 124 180 794 48 146 50 0.23 661 72 72 4 6.3.1/LinuxIFC carbazoleNO2b cryst R2SCAN-D3paw900 C48H32N8O8 P21/n 4 1 4 1 1 96 156 216 929 36 180 56 0.28 598 72 72 4 6.3.1/LinuxIFC chrysene cryst R2SCAN-D3paw900 C72H48 C12/n1* 8 1 4 1 2 120 168 234 1106 20 175 52 0.18 471 72 72 4 6.3.1/LinuxIFC coronene cryst R2SCAN-D3paw900 C48H24 P21/n 4 1 2 1 2 72 108 162 683 36 49 11 0.03 581 72 72 4 6.3.1/LinuxIFC DATT cryst R2SCAN-D3paw900 C60H32S4 P21 2 1 2 1 1 96 148 198 951 40 87 26 0.13 527 72 72 4 6.3.1/LinuxIFC DBTTF cryst R2SCAN-D3paw900 C28H16S8 P21/c 4 1 2 1 2 52 88 126 605 72 63 17 0.05 566 72 72 4 6.3.1/LinuxIFC dibenzoindigo cryst R2SCAN-D3paw900 C48H28N4O4 P21/n 4 1 2 1 2 84 132 180 793 30 133 44 0.13 637 72 72 4 6.3.1/LinuxIFC DNBDT cryst R2SCAN-D3paw900 C52H28S4 P21/n 4 1 2 1 2 84 130 180 824 54 101 30 0.13 471 72 72 4 6.3.1/LinuxIFC DNTT cryst R2SCAN-D3paw900 C44H24S4 P21 2 1 2 1 1 72 112 162 743 40 84 26 0.07 619 72 72 4 6.3.1/LinuxIFC hexacene cryst R2SCAN-D3paw900 C52H32 P-1 2 1 2 2 2 84 120 180 750 40 102 37 0.14 748 72 72 4 6.3.1/LinuxIFC HMTTF cryst R2SCAN-D3paw900 C48H48S16 P21/c 4 1 4 1 1 112 168 234 1120 54 168 52 0.41 444 72 72 4 6.3.1/LinuxIFC ICZb cryst R2SCAN-D3paw900 C36H24N4 P21/c 4 1 2 1 2 64 94 144 573 48 157 53 0.10 582 72 72 4 6.3.1/LinuxIFC ICZbCl2c cryst R2SCAN-D3paw900 C36Cl4H20N4 P21/c 4 1 2 1 2 64 106 144 648 48 104 30 0.09 624 72 72 4 6.3.1/LinuxIFC IF12b cryst R2SCAN-D3paw900 C40H28 P21/n 4 1 2 1 2 68 94 144 612 48 144 50 0.11 637 72 72 4 6.3.1/LinuxIFC IF21a cryst R2SCAN-D3paw900 C80H56 P21/c 4 1 4 1 1 136 188 270 1285 24 195 76 0.41 600 72 72 4 6.3.1/LinuxIFC indigo cryst R2SCAN-D3paw900 C32H20N4O4 P21/n 4 1 2 1 2 60 96 144 568 45 108 34 0.05 458 72 72 4 6.3.1/LinuxIFC indigoCl2 cryst R2SCAN-D3paw900 C32Cl4H16N4O4 P21/c 4 1 2 1 2 60 108 144 648 63 167 55 0.15 545 72 72 4 6.3.1/LinuxIFC naphthalene cryst R2SCAN-D3paw900 C20H16 P21/c 4 1 2 1 2 36 48 72 329 80 112 32 0.02 485 72 72 4 6.3.1/LinuxIFC NDFPh cryst R2SCAN-D3paw900 C52H32O4 P21/c 4 1 2 1 2 88 132 180 856 40 112 33 0.15 633 72 72 4 6.3.1/LinuxIFC NDI cryst R2SCAN-D3paw900 C28H12N4O8 P-1 2 1 2 2 2 52 96 126 506 64 108 23 0.09 704 72 72 4 6.3.1/LinuxIFC NDT cryst R2SCAN-D3paw900 C56H32S8 P21/c 4 1 4 2 2 96 152 216 1039 32 146 53 0.26 749 72 72 4 6.3.1/LinuxIFC oligothiophene4 cryst R2SCAN-D3paw900 C32H20S8 P21/a 4 1 2 1 2 60 98 144 695 120 176 68 0.28 529 72 72 4 6.3.1/LinuxIFC oligothiophene6 cryst R2SCAN-D3paw900 C48H28S12 P21/a 4 1 2 1 2 88 146 198 1018 48 70 16 0.14 653 72 72 4 6.3.1/LinuxIFC OPV3CN cryst R2SCAN-D3paw900 C96H64N8 Pbca 8 1 4 1 2 168 244 342 1669 16 171 46 0.43 578 72 72 4 6.3.1/LinuxIFC PBBTZ cryst R2SCAN-D3paw900 C64H36N12S8 P21/n 4 1 4 1 1 120 200 270 1257 12 137 45 0.18 795 72 72 4 6.3.1/LinuxIFC PDI cryst R2SCAN-D3paw900 C48H20N4O8 P21/n 4 1 2 1 2 80 140 198 750 36 194 57 0.24 694 72 72 4 6.3.1/LinuxIFC pentacene cryst R2SCAN-D3paw900 C44H28 P-1 2 1 2 2 2 72 102 144 646 40 150 50 0.12 685 72 72 4 6.3.1/LinuxIFC pentaceneN2Cl4 cryst R2SCAN-D3paw900 C40Cl8H16N4 P21/n 4 1 2 1 2 68 126 162 795 32 149 49 0.16 859 72 72 4 6.3.1/LinuxIFC pentaceneN4O2 cryst R2SCAN-D3paw900 C36H16N8O4 P21/n 4 1 2 1 2 64 112 162 624 64 85 20 0.09 593 72 72 4 6.3.1/LinuxIFC perylene cryst R2SCAN-D3paw900 C40H24 P21/c 4 1 2 1 2 64 92 126 580 45 134 47 0.06 404 72 72 4 6.3.1/LinuxIFC phenazine cryst R2SCAN-D3paw900 C24H16N4 P21/n 4 1 2 1 2 44 66 90 425 105 117 41 0.04 359 72 72 4 6.3.1/LinuxIFC PTCDA cryst R2SCAN-D3paw900 C48H16O12 P21/c 4 1 2 1 2 76 140 180 745 48 179 52 0.24 597 72 72 4 6.3.1/LinuxIFC pyrene cryst R2SCAN-D3paw900 C64H40 P21/a 4 1 4 1 1 104 148 216 991 27 93 31 0.09 450 72 72 4 6.3.1/LinuxIFC quinacridone cryst R2SCAN-D3paw900 C40H24N4O4 P21/c 4 1 2 1 2 72 114 162 669 32 208 69 0.20 886 72 72 4 6.3.1/LinuxIFC spirobidibenzosilole cryst R2SCAN-D3paw900 C96H64Si4 P41212 8 1 4 1 2 164 232 324 1686 32 156 54 0.51 404 72 72 4 6.3.1/LinuxIFC spirobifluorene cryst R2SCAN-D3paw900 C100H64 P21/c 4 1 4 1 1 164 232 324 1638 18 120 43 0.25 469 72 72 4 6.3.1/LinuxIFC stilbene cryst R2SCAN-D3paw900 C56H48 P21/a 4 1 4 2 2 104 136 198 960 84 150 48 0.36 403 72 72 4 6.3.1/LinuxIFC TCNQ cryst R2SCAN-D3paw900 C48H16N16 C2/c 4 2 2 1 2 40 72 108 490 72 148 46 0.07 597 72 72 4 6.3.1/LinuxIFC TCNQ-F2 cryst R2SCAN-D3paw900 C24F4H4N8 C2/m 4 2 1 1 4 20 42 54 248 196 149 37 0.03 542 72 72 4 6.3.1/LinuxIFC TCNQ-F4 cryst R2SCAN-D3paw900 C48F16N16 Pbca 8 1 4 1 2 80 192 234 1059 24 224 57 0.30 684 72 72 4 6.3.1/LinuxIFC tetracene cryst R2SCAN-D3paw900 C36H24 P-1 2 1 2 2 2 60 84 126 554 90 88 30 0.10 684 72 72 4 6.3.1/LinuxIFC thiazolothiazolePh cryst R2SCAN-D3paw900 C32H20N4S4 P21/c 4 1 2 1 2 60 96 144 638 36 123 42 0.07 665 72 72 4 6.3.1/LinuxIFC TPP cryst R2SCAN-D3paw900 C72H60P4 P21/c 4 1 4 1 1 136 184 270 1354 24 153 56 0.40 735 72 72 4 6.3.1/LinuxIFC triazine cryst R2SCAN-D3paw900 C12H12N12 C2/c 4 2 2 1 2 18 30 54 178 216 80 24 0.01 650 72 72 4 6.3.1/LinuxIFC triphenylbenzene cryst R2SCAN-D3paw900 C96H72 Pna21 4 1 4 1 1 168 228 324 1581 24 240 90 0.74 523 72 72 4 6.3.1/LinuxIFC triphenylene cryst R2SCAN-D3paw900 C72H48 P212121 4 1 4 1 1 120 168 234 1089 24 132 46 0.26 769 72 72 4 6.3.1/LinuxIFC triphenyltriazine cryst R2SCAN-D3paw900 C84H60N12 P21/c 4 1 4 1 1 156 228 324 1438 24 203 64 0.45 426 72 72 4 6.3.1/LinuxIFC triptycene cryst R2SCAN-D3paw900 C80H56 P212121 4 1 4 1 1 136 188 270 1310 32 165 58 0.47 605 72 72 4 6.3.1/LinuxIFC TTAa cryst R2SCAN-D3paw900 C44H20S8 P21/n 4 1 2 1 2 72 122 162 807 36 80 23 0.06 533 72 72 4 6.3.1/LinuxIFC TTAb cryst R2SCAN-D3paw900 C44H20S8 P21/n 4 1 2 1 2 72 122 162 807 54 64 15 0.07 480 72 72 4 6.3.1/LinuxIFC TTF cryst R2SCAN-D3paw900 C12H8S8 P21/c 4 1 2 1 2 28 52 72 380 56 75 22 0.01 663 72 72 4 6.3.1/LinuxIFC TTPa cryst R2SCAN-D3paw900 C40H16N4S8 P21/n 4 1 2 1 2 68 122 162 785 36 120 41 0.10 593 72 72 4 6.3.1/LinuxIFC TTPb cryst R2SCAN-D3paw900 C80H32N8S16 P21/a 4 1 4 2 2 136 244 324 1590 16 108 33 0.27 722 72 72 4 6.3.1/LinuxIFC TTPc cryst R2SCAN-D3paw900 C40H16N4S8 P21 2 1 2 1 1 68 122 162 805 24 94 29 0.08 974 72 72 4 6.3.1/LinuxIFC TTTT cryst R2SCAN-D3paw900 C20H8S8 P21/n 4 1 2 1 2 36 68 90 454 72 96 33 0.03 576 72 72 4 6.3.1/LinuxIFC