Runtime for cryst_R2SCAN-D3paw900, 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 1650 14 1 0.13 536 72 72 4 6.3.1/LinuxIFC anthraquinone cryst R2SCAN-D3paw900 C28H16O4 P21/c 4 1 2 1 2 48 76 108 455 512 13 1 0.05 566 72 72 4 6.3.1/LinuxIFC benzene cryst R2SCAN-D3paw900 C24H24 Pbca 8 1 4 1 2 48 60 90 447 960 15 1 0.06 446 72 72 4 6.3.1/LinuxIFC benzeneF6 cryst R2SCAN-D3paw900 C36F36 P21/n 4 1 6 2 1 72 198 252 862 384 15 1 0.20 520 72 72 4 6.3.1/LinuxIFC benzeneO2 cryst R2SCAN-D3paw900 C12H8O4 P21/c 4 1 2 1 2 24 40 54 247 1728 14 1 0.03 493 72 72 4 6.3.1/LinuxIFC benzodithiopheneO2 cryst R2SCAN-D3paw900 C20H8O4S4 P21/n 4 1 2 1 2 36 68 90 416 720 13 1 0.04 536 72 72 4 6.3.1/LinuxIFC benzotrithiophene cryst R2SCAN-D3paw900 C48H24S12 P21/n 4 1 4 1 1 84 144 198 1031 288 14 1 0.16 621 72 72 4 6.3.1/LinuxIFC benzotrithiopheneA cryst R2SCAN-D3paw900 C48H24S12 P21 2 1 4 2 1 84 144 198 1010 288 15 1 0.14 512 72 72 4 6.3.1/LinuxIFC bithiophene cryst R2SCAN-D3paw900 C16H12S4 P21/c 4 1 2 1 2 32 50 72 373 2431 13 1 0.09 570 72 72 4 6.3.1/LinuxIFC BODIPY cryst R2SCAN-D3paw900 B8C72F16H56N16 C2/c 4 2 4 1 1 84 140 198 802 400 15 1 0.12 384 72 72 4 6.3.1/LinuxIFC BTBT cryst R2SCAN-D3paw900 C28H16S4 P21/c 4 1 2 1 2 48 76 108 521 1440 14 1 0.15 545 72 72 4 6.3.1/LinuxIFC C60 cryst R2SCAN-D3paw900 C240 Pa-3 24 1 4 1 6 240 480 612 2773 343 16 1 0.37 69 72 72 4 6.3.1/LinuxIFC carbazole cryst R2SCAN-D3paw900 C48H36N4 Pnma 8 1 4 1 2 88 124 180 794 560 14 1 0.17 445 72 72 4 6.3.1/LinuxIFC carbazoleNO2b cryst R2SCAN-D3paw900 C48H32N8O8 P21/n 4 1 4 1 1 96 156 216 929 288 14 1 0.15 523 72 72 4 6.3.1/LinuxIFC chrysene cryst R2SCAN-D3paw900 C72H48 C12/n1* 8 1 4 1 2 120 168 234 1106 360 15 1 0.23 391 72 72 4 6.3.1/LinuxIFC coronene cryst R2SCAN-D3paw900 C48H24 P21/n 4 1 2 1 2 72 108 162 683 640 14 1 0.16 531 72 72 4 6.3.1/LinuxIFC DATT cryst R2SCAN-D3paw900 C60H32S4 P21 2 1 2 1 1 96 148 198 951 572 14 1 0.24 417 72 72 4 6.3.1/LinuxIFC DBTTF cryst R2SCAN-D3paw900 C28H16S8 P21/c 4 1 2 1 2 52 88 126 605 480 14 1 0.07 617 72 72 4 6.3.1/LinuxIFC dibenzoindigo cryst R2SCAN-D3paw900 C48H28N4O4 P21/n 4 1 2 1 2 84 132 180 793 663 14 1 0.23 484 72 72 4 6.3.1/LinuxIFC DNBDT cryst R2SCAN-D3paw900 C52H28S4 P21/n 4 1 2 1 2 84 130 180 824 480 14 1 0.17 494 72 72 4 6.3.1/LinuxIFC DNTT cryst R2SCAN-D3paw900 C44H24S4 P21 2 1 2 1 1 72 112 162 743 715 14 1 0.17 487 72 72 4 6.3.1/LinuxIFC hexacene cryst R2SCAN-D3paw900 C52H32 P-1 2 1 2 2 2 84 120 180 750 715 14 1 0.29 663 72 72 4 6.3.1/LinuxIFC HMTTF cryst R2SCAN-D3paw900 C48H48S16 P21/c 4 1 4 1 1 112 168 234 1120 588 14 1 0.39 471 72 72 4 6.3.1/LinuxIFC ICZb cryst R2SCAN-D3paw900 C36H24N4 P21/c 4 1 2 1 2 64 94 144 573 480 14 1 0.08 508 72 72 4 6.3.1/LinuxIFC ICZbCl2c cryst R2SCAN-D3paw900 C36Cl4H20N4 P21/c 4 1 2 1 2 64 106 144 648 540 14 1 0.10 489 72 72 4 6.3.1/LinuxIFC IF12b cryst R2SCAN-D3paw900 C40H28 P21/n 4 1 2 1 2 68 94 144 612 320 16 1 0.07 537 72 72 4 6.3.1/LinuxIFC IF21a cryst R2SCAN-D3paw900 C80H56 P21/c 4 1 4 1 1 136 188 270 1285 192 15 1 0.19 445 72 72 4 6.3.1/LinuxIFC indigo cryst R2SCAN-D3paw900 C32H20N4O4 P21/n 4 1 2 1 2 60 96 144 568 576 14 1 0.10 567 72 72 4 6.3.1/LinuxIFC indigoCl2 cryst R2SCAN-D3paw900 C32Cl4H16N4O4 P21/c 4 1 2 1 2 60 108 144 648 714 14 1 0.15 552 72 72 4 6.3.1/LinuxIFC naphthalene cryst R2SCAN-D3paw900 C20H16 P21/c 4 1 2 1 2 36 48 72 329 2160 14 1 0.08 551 72 72 4 6.3.1/LinuxIFC NDFPh cryst R2SCAN-D3paw900 C52H32O4 P21/c 4 1 2 1 2 88 132 180 856 400 14 1 0.14 456 72 72 4 6.3.1/LinuxIFC NDI cryst R2SCAN-D3paw900 C28H12N4O8 P-1 2 1 2 2 2 52 96 126 506 1000 14 1 0.19 735 72 72 4 6.3.1/LinuxIFC NDT cryst R2SCAN-D3paw900 C56H32S8 P21/c 4 1 4 2 2 96 152 216 1039 288 15 1 0.15 467 72 72 4 6.3.1/LinuxIFC oligothiophene4 cryst R2SCAN-D3paw900 C32H20S8 P21/a 4 1 2 1 2 60 98 144 695 900 14 1 0.17 544 72 72 4 6.3.1/LinuxIFC oligothiophene6 cryst R2SCAN-D3paw900 C48H28S12 P21/a 4 1 2 1 2 88 146 198 1018 504 15 1 0.23 458 72 72 4 6.3.1/LinuxIFC OPV3CN cryst R2SCAN-D3paw900 C96H64N8 Pbca 8 1 4 1 2 168 244 342 1669 200 15 1 0.34 416 72 72 4 6.3.1/LinuxIFC PBBTZ cryst R2SCAN-D3paw900 C64H36N12S8 P21/n 4 1 4 1 1 120 200 270 1257 252 14 1 0.22 458 72 72 4 6.3.1/LinuxIFC PDI cryst R2SCAN-D3paw900 C48H20N4O8 P21/n 4 1 2 1 2 80 140 198 750 768 14 1 0.27 503 72 72 4 6.3.1/LinuxIFC pentacene cryst R2SCAN-D3paw900 C44H28 P-1 2 1 2 2 2 72 102 144 646 1008 15 1 0.31 685 72 72 4 6.3.1/LinuxIFC pentaceneN2Cl4 cryst R2SCAN-D3paw900 C40Cl8H16N4 P21/n 4 1 2 1 2 68 126 162 795 384 14 1 0.11 540 72 72 4 6.3.1/LinuxIFC pentaceneN4O2 cryst R2SCAN-D3paw900 C36H16N8O4 P21/n 4 1 2 1 2 64 112 162 624 512 13 1 0.11 572 72 72 4 6.3.1/LinuxIFC perylene cryst R2SCAN-D3paw900 C40H24 P21/c 4 1 2 1 2 64 92 126 580 588 14 1 0.09 468 72 72 4 6.3.1/LinuxIFC phenazine cryst R2SCAN-D3paw900 C24H16N4 P21/n 4 1 2 1 2 44 66 90 425 540 14 1 0.04 496 72 72 4 6.3.1/LinuxIFC PTCDA cryst R2SCAN-D3paw900 C48H16O12 P21/c 4 1 2 1 2 76 140 180 745 384 14 1 0.13 501 72 72 4 6.3.1/LinuxIFC pyrene cryst R2SCAN-D3paw900 C64H40 P21/a 4 1 4 1 1 104 148 216 991 294 16 1 0.15 414 72 72 4 6.3.1/LinuxIFC quinacridone cryst R2SCAN-D3paw900 C40H24N4O4 P21/c 4 1 2 1 2 72 114 162 669 400 14 1 0.10 511 72 72 4 6.3.1/LinuxIFC spirobidibenzosilole cryst R2SCAN-D3paw900 C96H64Si4 P41212 8 1 4 1 2 164 232 324 1686 192 17 1 0.15 181 72 72 4 6.3.1/LinuxIFC spirobifluorene cryst R2SCAN-D3paw900 C100H64 P21/c 4 1 4 1 1 164 232 324 1638 144 16 1 0.23 409 72 72 4 6.3.1/LinuxIFC stilbene cryst R2SCAN-D3paw900 C56H48 P21/a 4 1 4 2 2 104 136 198 960 768 16 1 0.37 429 72 72 4 6.3.1/LinuxIFC TCNQ cryst R2SCAN-D3paw900 C48H16N16 C2/c 4 2 2 1 2 40 72 108 490 1125 14 1 0.07 461 72 72 4 6.3.1/LinuxIFC TCNQ-F2 cryst R2SCAN-D3paw900 C24F4H4N8 C2/m 4 2 1 1 4 20 42 54 248 2025 13 1 0.03 543 72 72 4 6.3.1/LinuxIFC TCNQ-F4 cryst R2SCAN-D3paw900 C48F16N16 Pbca 8 1 4 1 2 80 192 234 1059 660 15 1 0.28 349 72 72 4 6.3.1/LinuxIFC tetracene cryst R2SCAN-D3paw900 C36H24 P-1 2 1 2 2 2 60 84 126 554 1536 14 1 0.32 785 72 72 4 6.3.1/LinuxIFC thiazolothiazolePh cryst R2SCAN-D3paw900 C32H20N4S4 P21/c 4 1 2 1 2 60 96 144 638 432 14 1 0.08 534 72 72 4 6.3.1/LinuxIFC TPP cryst R2SCAN-D3paw900 C72H60P4 P21/c 4 1 4 1 1 136 184 270 1354 192 15 1 0.20 478 72 72 4 6.3.1/LinuxIFC triazine cryst R2SCAN-D3paw900 C12H12N12 C2/c 4 2 2 1 2 18 30 54 178 1728 13 1 0.02 725 72 72 4 6.3.1/LinuxIFC triphenylbenzene cryst R2SCAN-D3paw900 C96H72 Pna21 4 1 4 1 1 168 228 324 1581 192 16 1 0.26 349 72 72 4 6.3.1/LinuxIFC triphenylene cryst R2SCAN-D3paw900 C72H48 P212121 4 1 4 1 1 120 168 234 1089 192 15 1 0.13 430 72 72 4 6.3.1/LinuxIFC triphenyltriazine cryst R2SCAN-D3paw900 C84H60N12 P21/c 4 1 4 1 1 156 228 324 1438 192 15 1 0.27 425 72 72 4 6.3.1/LinuxIFC triptycene cryst R2SCAN-D3paw900 C80H56 P212121 4 1 4 1 1 136 188 270 1310 192 16 1 0.16 341 72 72 4 6.3.1/LinuxIFC TTAa cryst R2SCAN-D3paw900 C44H20S8 P21/n 4 1 2 1 2 72 122 162 807 288 15 1 0.08 483 72 72 4 6.3.1/LinuxIFC TTAb cryst R2SCAN-D3paw900 C44H20S8 P21/n 4 1 2 1 2 72 122 162 807 432 15 1 0.13 487 72 72 4 6.3.1/LinuxIFC TTF cryst R2SCAN-D3paw900 C12H8S8 P21/c 4 1 2 1 2 28 52 72 380 1386 13 1 0.05 574 72 72 4 6.3.1/LinuxIFC TTPa cryst R2SCAN-D3paw900 C40H16N4S8 P21/n 4 1 2 1 2 68 122 162 785 288 14 1 0.08 521 72 72 4 6.3.1/LinuxIFC TTPb cryst R2SCAN-D3paw900 C80H32N8S16 P21/a 4 1 4 2 2 136 244 324 1590 192 15 1 0.25 410 72 72 4 6.3.1/LinuxIFC TTPc cryst R2SCAN-D3paw900 C40H16N4S8 P21 2 1 2 1 1 68 122 162 805 576 14 1 0.16 523 72 72 4 6.3.1/LinuxIFC TTTT cryst R2SCAN-D3paw900 C20H8S8 P21/n 4 1 2 1 2 36 68 90 454 1024 15 1 0.07 542 72 72 4 6.3.1/LinuxIFC