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| ▹ Formula | ▹ Source | ▹ ID | ▹ space group | ▹ centered | ▹ nat | ▹ ne | ▴ dim | ▹ gap | ▹ dir. gap | ▹ met. | ▹ ν | wcc | ▹ updated |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Ca(AuF6)2 | COD | 1510369 | P-4m2 (115) | ✗ | 15 | 116 | 1 | 1.7901 | 1.888 | 0.000 | (0;000) | ✗ | 21/03/17 |
| CsAu2F7 | ICSD | 152057 | C2/c (15) | ✔ | 20 | 160 | 1 | 2.0658 | 2.094 | 0.000 | (0;000) | ✗ | 21/03/17 |
| AuBrF6 | COD | 1510611 | P2_1 (4) | ✗ | 16 | 120 | 1 | 2.0362 | 2.037 | 0.000 | (0;000) | ✗ | 21/03/17 |
| Cs3Pb4Au | ICSD | 107448 | Pmmn (59) | ✔ | 16 | 188 | 1 | 0.0 | 0.030 | 0.340 | (0;000) | ✗ | 21/03/17 |
| Ba2InBiS5 | ICSD | 261678 | Cmc2_1 (36) | ✗ | 18 | 156 | 1 | 1.1882 | 1.538 | 0.000 | (0;000) | ✗ | 21/03/17 |
| Ba2YInSe5 | ICSD | 262888 | Cmc2_1 (36) | ✗ | 18 | 148 | 1 | 1.1362 | 1.136 | 0.000 | (0;000) | ✗ | 21/03/17 |
| BaBi4(IO2)2 | ICSD | 63367 | I4/mmm (139) | ✔ | 11 | 108 | 1 | 0.0 | 0.015 | 0.963 | (0;000) | ✗ | 21/03/17 |
| Ba(ClO3)2 | ICSD | 40285 | Fdd2 (43) | ✗ | 18 | 120 | 1 | 5.5421 | 5.639 | 0.000 | (0;000) | ✗ | 21/03/17 |
| BaHI | COD | 9009160 | P4/nmm (129) | ✔ | 6 | 36 | 1 | 2.2911 | 2.291 | 0.000 | (0;000) | ✗ | 21/03/17 |
| BaSiO3 | ICSD | 6245 | P2_12_12_1 (19) | ✗ | 20 | 128 | 1 | 4.7894 | 4.910 | 0.000 | (0;000) | ✗ | 21/03/17 |
| Bi4Pb(ClO3)2 | ICSD | 425741 | I4/mmm (139) | ✔ | 13 | 124 | 1 | 0.0 | 0.101 | 0.603 | (0;000) | ✗ | 21/03/17 |
| RbGeBr3 | ICSD | 65244 | Pna2_1 (33) | ✗ | 20 | 136 | 1 | 1.7386 | 1.741 | 0.000 | (0;000) | ✗ | 21/03/17 |
| NaBrO3 | COD | 2106225 | P2_13 (198) | ✗ | 20 | 136 | 1 | 4.8193 | 4.821 | 0.000 | (0;000) | ✗ | 21/03/17 |
| SrCa(CO3)2 | ICSD | 201461 | Pmc2_1 (26) | ✗ | 20 | 128 | 1 | 4.2035 | 4.204 | 0.000 | (0;000) | ✗ | 21/03/17 |
| H5C2N2Cl | COD | 7203167 | P2_1 (4) | ✗ | 20 | 60 | 1 | 4.3968 | 4.400 | 0.000 | (0;000) | ✗ | 21/03/17 |
| As(CN)3 | COD | 2310572 | C2 (5) | ✗ | 14 | 64 | 1 | 4.5336 | 4.574 | 0.000 | (0;000) | ✗ | 21/03/17 |
| H3C4N3 | COD | 2205937 | Pc (7) | ✗ | 20 | 68 | 1 | 4.3703 | 4.482 | 0.000 | (0;000) | ✗ | 21/03/17 |
| Ca2PI | ICSD | 65217 | R-3m (166) | ✔ | 4 | 32 | 1 | 1.6369 | 1.930 | 0.000 | (0;000) | ✗ | 21/03/17 |
| Ca4In2N | ICSD | 62535 | I4_1/amd (141) | ✔ | 14 | 142 | 1 | 0.0 | 0.000 | 0.958 | (1;111) | ✗ | 21/03/17 |
| B4CCl6O | ICSD | 280617 | R3m (160) | ✗ | 12 | 64 | 1 | 4.1136 | 4.192 | 0.000 | (0;000) | ✗ | 22/03/17 |
| RbCdH2I3O | ICSD | 809 | Cc (9) | ✗ | 16 | 100 | 1 | 2.3934 | 2.394 | 0.000 | (0;000) | ✗ | 22/03/17 |
| CdI2 | ICSD | 108916 | P3m1 (156) | ✗ | 15 | 130 | 1 | 2.0051 | 2.188 | 0.000 | (0;000) | ✗ | 22/03/17 |
| CdI2 | ICSD | 27291 | P3m1 (156) | ✗ | 18 | 156 | 1 | 1.9604 | 2.172 | 0.000 | (0;000) | ✗ | 22/03/17 |
| CdI2 | ICSD | 44792 | P3m1 (156) | ✗ | 12 | 104 | 1 | 1.9912 | 2.173 | 0.000 | (0;000) | ✗ | 22/03/17 |
| RbCS(OF)3 | ICSD | 415817 | P2_1 (4) | ✗ | 18 | 116 | 1 | 5.2115 | 5.219 | 0.000 | (0;000) | ✗ | 22/03/17 |
| H6CN4O3 | COD | 2009875 | Pm (6) | ✗ | 14 | 48 | 1 | 0.0 | 0.001 | 0.173 | (0;100) | ✔ | 22/03/17 |
| Sr3Co2(ClO2)2 | ICSD | 251170 | I4/mmm (139) | ✔ | 11 | 102 | 1 | 0.0 | 0.003 | 0.862 | (0;000) | ✗ | 22/03/17 |
| CsICl2 | COD | 2106471 | R-3m (166) | ✔ | 4 | 30 | 1 | 2.1106 | 2.293 | 0.000 | (0;000) | ✗ | 22/03/17 |
| Li5NCl2 | ICSD | 84763 | R-3m (166) | ✔ | 8 | 34 | 1 | 1.7049 | 1.706 | 0.000 | (0;000) | ✗ | 22/03/17 |
| CsPdCl3 | ICSD | 89568 | Ibam (72) | ✔ | 20 | 192 | 1 | 1.4033 | 1.403 | 0.000 | (0;000) | ✗ | 22/03/17 |
| K2OsNCl5 | ICSD | 43729 | Cmc2_1 (36) | ✗ | 18 | 148 | 1 | 1.9726 | 1.973 | 0.000 | (0;000) | ✗ | 22/03/17 |
| PICl6 | ICSD | 26594 | P-42_1m (113) | ✗ | 16 | 108 | 1 | 0.9841 | 1.058 | 0.000 | (0;000) | ✗ | 22/03/17 |
| NaClO3 | COD | 1010512 | P2_13 (198) | ✗ | 20 | 136 | 1 | 3.1663 | 3.168 | 0.000 | (0;000) | ✗ | 22/03/17 |
| RbCN5O2 | COD | 7004730 | Cc (9) | ✗ | 18 | 100 | 1 | 2.8893 | 2.908 | 0.000 | (0;000) | ✗ | 22/03/17 |
| CO | ICSD | 40937 | R3c (161) | ✗ | 16 | 80 | 1 | 5.0941 | 5.145 | 0.000 | (0;000) | ✗ | 22/03/17 |
| SrCrF4 | ICSD | 9929 | I4/mcm (140) | ✔ | 12 | 104 | 1 | 0.0 | 0.001 | 0.196 | (0;000) | ✗ | 22/03/17 |
| RbLiCrO4 | COD | 2100906 | P6_3 (173) | ✗ | 14 | 100 | 1 | 3.3493 | 3.409 | 0.000 | (0;000) | ✗ | 22/03/17 |
| Cs2NaFeF6 | ICSD | 16255 | R-3m (166) | ✔ | 20 | 154 | 1 | 0.0 | 0.001 | 0.149 | (1;111) | ✗ | 22/03/17 |
| Cs2NaVF6 | ICSD | 108910 | R-3m (166) | ✔ | 20 | 164 | 1 | 0.7701 | 0.008 | 1.000 | (0;000) | ✗ | 22/03/17 |
| Cs2LiVO4 | ICSD | 40219 | Cmc2_1 (36) | ✗ | 16 | 116 | 1 | 3.8248 | 3.850 | 0.000 | (0;000) | ✗ | 22/03/17 |
| CsI | ICSD | 61517 | Fm-3m (225) | ✔ | 2 | 16 | 1 | 3.8212 | 3.821 | 0.000 | (0;000) | ✗ | 22/03/17 |
| Cs4KLiGa2F12 | ICSD | 78927 | R-3m (166) | ✔ | 20 | 158 | 1 | 6.6244 | 6.626 | 0.000 | (0;000) | ✗ | 22/03/17 |
| Sr3Fe2Cu2Se2O5 | ICSD | 154203 | I4/mmm (139) | ✔ | 14 | 110 | 1 | 0.0 | 0.001 | 0.694 | (0;111) | ✗ | 22/03/17 |
| CuI | ICSD | 30363 | P3m1 (156) | ✗ | 12 | 108 | 1 | 1.4688 | 1.469 | 0.000 | (0;000) | ✗ | 22/03/17 |
| P4PtF12 | ICSD | 418726 | I-43m (217) | ✗ | 17 | 114 | 1 | 5.0854 | 5.098 | 0.000 | (0;000) | ✗ | 22/03/17 |
| HS2N(O2F)2 | ICSD | 165234 | P2_1 (4) | ✗ | 20 | 112 | 1 | 6.6299 | 6.731 | 0.000 | (0;000) | ✗ | 22/03/17 |
| NF2 | COD | 9016398 | Pmna (53) | ✔ | 12 | 76 | 1 | 0.0 | 0.004 | 0.376 | (1;011) | ✗ | 22/03/17 |
| IOF3 | ICSD | 4076 | P2_12_12_1 (19) | ✗ | 20 | 136 | 1 | 3.7853 | 3.792 | 0.000 | (0;000) | ✗ | 22/03/17 |
| KTeHOF4 | ICSD | 155199 | P2_1 (4) | ✗ | 16 | 100 | 1 | 4.8867 | 5.105 | 0.000 | (0;000) | ✗ | 22/03/17 |
| Rb2LiFeF6 | ICSD | 16400 | R-3m (166) | ✔ | 20 | 142 | 1 | 0.0 | 0.021 | 0.178 | (0;000) | ✗ | 22/03/17 |
| Rb2GeF6 | ICSD | 25662 | P6_3mc (186) | ✗ | 18 | 128 | 1 | 5.3917 | 5.392 | 0.000 | (0;000) | ✗ | 22/03/17 |
| GaTeI7 | ICSD | 407982 | Pc (7) | ✗ | 18 | 136 | 1 | 1.5755 | 1.763 | 0.000 | (0;000) | ✗ | 22/03/17 |
| GaSe | ICSD | 2002 | P6_3mc (186) | ✗ | 16 | 152 | 1 | 0.8502 | 0.851 | 0.000 | (0;000) | ✗ | 22/03/17 |
| KGeNO | ICSD | 60002 | Pca2_1 (29) | ✗ | 16 | 96 | 1 | 3.0607 | 3.061 | 0.000 | (0;000) | ✗ | 22/03/17 |
| SrGeO3 | ICSD | 28603 | P-62m (189) | ✗ | 15 | 96 | 1 | 1.7626 | 1.776 | 0.000 | (0;000) | ✗ | 22/03/17 |
| Li2H2SO5 | COD | 1008190 | P2_1 (4) | ✗ | 20 | 88 | 1 | 5.8538 | 5.854 | 0.000 | (0;000) | ✗ | 28/03/17 |
| RbP(HO2)2 | ICSD | 69318 | Fdd2 (43) | ✗ | 16 | 80 | 1 | 0.0 | 0.027 | 0.134 | (0;000) | ✔ | 29/03/17 |
| PH4I | ICSD | 22083 | P4/nmm (129) | ✔ | 12 | 32 | 1 | 3.441 | 3.570 | 0.000 | (0;000) | ✗ | 29/03/17 |
| KHgI3 | COD | 1529983 | Pna2_1 (33) | ✗ | 20 | 168 | 1 | 1.6841 | 1.684 | 0.000 | (0;000) | ✗ | 29/03/17 |
| K3MoHS4O | ICSD | 425985 | Pmn2_1 (31) | ✗ | 20 | 144 | 1 | 2.0081 | 2.008 | 0.000 | (0;000) | ✗ | 29/03/17 |
| PbI2 | ICSD | 23762 | P3m1 (156) | ✗ | 15 | 140 | 1 | 1.4309 | 1.431 | 0.000 | (0;000) | ✗ | 29/03/17 |
| K2ReI6 | COD | 4313464 | Pc (7) | ✗ | 18 | 150 | 1 | 0.0 | 0.000 | 0.860 | ? | ✗ | 29/03/17 |
| LiIO3 | COD | 1529780 | Pna2_1 (33) | ✗ | 20 | 112 | 1 | 2.9993 | 3.003 | 0.000 | (0;000) | ✗ | 29/03/17 |
| K2Pd3S4 | ICSD | 41885 | Fddd (70) | ✔ | 18 | 192 | 1 | 1.2068 | 1.313 | 0.000 | (0;000) | ✗ | 29/03/17 |
| K3NO3 | ICSD | 37204 | I4cm (108) | ✗ | 14 | 100 | 1 | 0.4742 | 0.571 | 0.000 | (0;000) | ✔ | 29/03/17 |
| Li2Si2O5 | COD | 2003027 | Ccc2 (37) | ✗ | 18 | 88 | 1 | 5.4712 | 5.559 | 0.000 | (0;000) | ✗ | 29/03/17 |
| Li2SnSe3 | COD | 4001782 | Cc (9) | ✗ | 12 | 76 | 1 | 1.4145 | 1.415 | 0.000 | (0;000) | ✗ | 29/03/17 |
| SrLi4N2 | ICSD | 87413 | I4_1/amd (141) | ✔ | 14 | 64 | 1 | 0.9167 | 1.149 | 0.000 | (0;000) | ✗ | 29/03/17 |
| Na3LiWO5 | ICSD | 49027 | P-1 (2) | ✔ | 20 | 148 | 1 | 10.5658 | 0.029 | 1.000 | (0;000) | ✗ | 29/03/17 |
| Na2MnO4 | ICSD | 39504 | P6_3mc (186) | ✗ | 14 | 114 | 1 | 0.0 | 0.000 | 0.654 | ? | ✗ | 29/03/17 |
| Pb(SN)2 | ICSD | 49539 | P2_12_12_1 (19) | ✗ | 20 | 144 | 1 | 1.3435 | 1.403 | 0.000 | (0;000) | ✗ | 29/03/17 |
| Na3VSO3 | ICSD | 419401 | R3c (161) | ✗ | 16 | 128 | 1 | 2.9992 | 2.999 | 0.000 | (0;000) | ✗ | 29/03/17 |
| Na4SnS4 | ICSD | 42035 | P-42_1c (114) | ✗ | 18 | 148 | 1 | 2.2298 | 2.230 | 0.000 | (0;000) | ✗ | 29/03/17 |
| NaSbO7 | COD | 9014085 | P6_3mc (186) | ✗ | 18 | 112 | 1 | 0.0 | 0.002 | 0.723 | ? | ✗ | 29/03/17 |
| NaS | ICSD | 43405 | P-62m (189) | ✗ | 12 | 90 | 1 | 0.8537 | 1.655 | 0.000 | (0;000) | ✗ | 29/03/17 |
| NbSe2 | COD | 2310534 | P-6m2 (187) | ✗ | 12 | 100 | 1 | 0.0 | 0.000 | 0.950 | ? | ✗ | 29/03/17 |
| Rb4O3 | COD | 9014100 | I-43d (220) | ✗ | 14 | 108 | 1 | 0.0 | 0.000 | 0.570 | ? | ✗ | 29/03/17 |
| P4S5 | ICSD | 16681 | P2_1 (4) | ✗ | 18 | 100 | 1 | 2.3253 | 2.383 | 0.000 | (0;000) | ✗ | 29/03/17 |
| RbS | ICSD | 73176 | P-62m (189) | ✗ | 12 | 90 | 1 | 1.0177 | 1.286 | 0.000 | (0;000) | ✗ | 29/03/17 |
| KTe | ICSD | 73178 | P-62m (189) | ✗ | 12 | 90 | 1 | 0.0 | 0.589 | 0.294 | (0;000) | ✔ | 10/04/17 |
| Na3Ag3W2(OF)6 | ICSD | 262534 | R-3 (148) | ✔ | 20 | 194 | 1 | 2.4158 | 2.564 | 0.000 | (0;000) | ✗ | 11/04/17 |
| Bi3S3O2 | COD | 4119563 | I4/mmm (139) | ✔ | 16 | 150 | 1 | 0.0 | 0.029 | 0.128 | (0;000) | ✗ | 11/04/17 |
| K4W2Cl10O | ICSD | 1923 | I4/mmm (139) | ✔ | 17 | 168 | 1 | 0.0 | 0.001 | 0.498 | (1;111) | ✗ | 11/04/17 |
| WCl4 | ICSD | 165263 | C2/m (12) | ✔ | 10 | 112 | 1 | 0.1244 | 0.269 | 0.000 | (0;000) | ✗ | 11/04/17 |
| Li2MoF6 | COD | 2101133 | P4_22_12 (94) | ✗ | 18 | 124 | 1 | 0.0 | 0.004 | 0.142 | (0;000) | ✔ | 11/04/17 |
| KNa3WO5 | ICSD | 40249 | C2/m (12) | ✔ | 20 | 188 | 1 | 3.6902 | 3.723 | 0.000 | (0;000) | ✗ | 11/04/17 |
| Na4W(NO)2 | ICSD | 73101 | P-1 (2) | ✔ | 18 | 172 | 1 | 1.9041 | 1.976 | 0.000 | (0;000) | ✗ | 11/04/17 |
| Rb2O3 | ICSD | 248539 | I-42d (122) | ✗ | 20 | 144 | 1 | 0.0 | 0.003 | 0.093 | (0;000) | ✔ | 11/04/17 |
| SrWO4 | ICSD | 184047 | I4_1/a (88) | ✔ | 12 | 124 | 1 | 4.8903 | 4.890 | 0.000 | (0;000) | ✗ | 11/04/17 |
| K4ZnBi2 | COD | 7029492 | C222_1 (20) | ✗ | 14 | 156 | 1 | 0.0439 | 0.044 | 0.000 | (0;000) | ✔ | 13/04/17 |
| Bi4Te2Br2O9 | ICSD | 79508 | Pmm2 (25) | ✗ | 17 | 140 | 1 | 0.0 | 0.086 | 0.192 | (0;000) | ✔ | 26/04/17 |
| Rb2AgBr3 | ICSD | 150287 | Pnma (62) | ✔ | 24 | 200 | 1 | 2.6245 | 2.625 | 0.000 | (0;000) | ✗ | 04/08/17 |
| Cs2AgI3 | COD | 2310064 | Pnma (62) | ✔ | 24 | 200 | 1 | 2.4755 | 2.476 | 0.000 | (0;000) | ✗ | 04/08/17 |
| Ba(AlCl4)2 | ICSD | 56735 | P2/c (13) | ✔ | 22 | 144 | 1 | 5.5847 | 5.609 | 0.000 | (0;000) | ✗ | 04/08/17 |
| Sr4Mg3Al5 | COD | 4311323 | P6_3/mmc (194) | ✔ | 24 | 170 | 1 | 0.0 | 0.000 | 0.897 | (0;000) | ✗ | 04/08/17 |
| AlGaCl4 | ICSD | 62232 | P2_1/c (14) | ✔ | 24 | 176 | 1 | 4.2557 | 4.259 | 0.000 | (0;000) | ✗ | 04/08/17 |
| LiAlCl4 | COD | 1004036 | P2_1/c (14) | ✔ | 24 | 136 | 1 | 5.7046 | 5.732 | 0.000 | (0;000) | ✗ | 04/08/17 |
| KAlH4 | COD | 1532616 | Pnma (62) | ✔ | 24 | 64 | 1 | 5.0402 | 5.300 | 0.000 | (0;000) | ✗ | 04/08/17 |
| NaAlI4 | ICSD | 400521 | Pnma (62) | ✔ | 24 | 160 | 1 | 3.3972 | 3.397 | 0.000 | (0;000) | ✗ | 04/08/17 |
| AsI5F6 | ICSD | 59115 | C2/c (15) | ✔ | 24 | 164 | 1 | 1.2767 | 1.296 | 0.000 | (0;000) | ✗ | 04/08/17 |