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| ▹ Formula | ▹ Source | ▹ ID | ▹ space group | ▹ centered | ▹ nat | ▹ ne | ▹ dim | ▹ gap | ▹ dir. gap | ▹ met. | ▴ ν | wcc | ▹ updated |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Na2Ca3Ta2O9 | COD | 2009231 | R32 (155) | ✗ | 16 | 128 | 1 | 3.7327 | 3.759 | 0.000 | (0;000) | ✗ | 21/03/17 |
| Sr4SO3 | ICSD | 165969 | Pm-3m (221) | ✔ | 8 | 64 | 1 | 2.6881 | 2.688 | 0.000 | (0;000) | ✗ | 06/10/16 |
| Ca3Tl5 | ICSD | 380324 | Cmcm (63) | ✔ | 16 | 190 | 3 | 4.1527 | 0.000 | 1.000 | (0;000) | ✗ | 21/03/17 |
| ZrSO | ICSD | 31721 | P2_13 (198) | ✗ | 12 | 64 | 3 | 2.2593 | 2.612 | 0.000 | (0;000) | ✗ | 06/10/16 |
| CuAgS | ICSD | 66581 | Pmc2_1 (26) | ✗ | 12 | 112 | 3 | 0.7052 | 0.722 | 0.000 | (0;000) | ✗ | 06/10/16 |
| Ca5MnPb3 | ICSD | 240157 | P6_3/mcm (193) | ✔ | 18 | 214 | 1 | 0.0 | 0.000 | 0.830 | (0;000) | ✗ | 21/03/17 |
| RbScO2 | ICSD | 31960 | P6_3/mmc (194) | ✔ | 8 | 64 | 2 | 3.3665 | 3.766 | 0.000 | (0;000) | ✗ | 06/10/16 |
| CaCd2Pd | ICSD | 425509 | Pnma (62) | ✔ | 16 | 208 | 3 | 0.0 | 0.005 | 0.653 | (0;000) | ✗ | 21/03/17 |
| Rb2PbO3 | ICSD | 1413 | Cmc2_1 (36) | ✗ | 12 | 100 | 2 | 0.8375 | 0.838 | 0.000 | (0;000) | ✗ | 06/10/16 |
| CaZnSiH2O5 | ICSD | 200432 | Cc (9) | ✗ | 20 | 116 | 2 | 3.6898 | 3.739 | 0.000 | (0;000) | ✗ | 21/03/17 |
| CaHI | COD | 9009167 | P4/nmm (129) | ✔ | 6 | 36 | 1 | 3.1277 | 3.128 | 0.000 | (0;000) | ✗ | 21/03/17 |
| CaI2 | COD | 9009097 | P-3m1 (164) | ✔ | 3 | 24 | 1 | 3.2103 | 3.908 | 0.000 | (0;000) | ✗ | 21/03/17 |
| CuAgS | ICSD | 66582 | Pmc2_1 (26) | ✗ | 12 | 112 | 3 | 0.7416 | 0.819 | 0.000 | (0;000) | ✗ | 06/10/16 |
| Al4CO4 | COD | 2310612 | Cmc2_1 (36) | ✗ | 18 | 80 | 3 | 3.8694 | 3.958 | 0.000 | (0;000) | ✗ | 21/03/17 |
| Li2CaTa2O7 | ICSD | 245841 | I4/mmm (139) | ✔ | 12 | 84 | 2 | 2.3496 | 2.802 | 0.000 | (0;000) | ✗ | 21/03/17 |
| ScAlCO | ICSD | 419683 | R-3m (166) | ✔ | 8 | 48 | 3 | 0.3449 | 1.217 | 0.000 | (0;000) | ✗ | 21/03/17 |
| ZrPbO3 | ICSD | 39607 | C2mm (38) | ✗ | 5 | 36 | 3 | 2.0123 | 2.012 | 0.000 | (0;000) | ✗ | 06/10/16 |
| ZnSnO3 | ICSD | 165122 | R3c (161) | ✗ | 10 | 88 | 3 | 1.0327 | 1.033 | 0.000 | (0;000) | ✗ | 06/10/16 |
| GaAgS2 | ICSD | 92052 | Cc (9) | ✗ | 8 | 72 | 3 | 1.3645 | 1.365 | 0.000 | (0;000) | ✗ | 06/10/16 |
| CaRuO3 | ICSD | 165689 | Pnma (62) | ✔ | 20 | 176 | 3 | 0.0 | 0.015 | 0.253 | (0;000) | ✗ | 22/03/17 |
| CaSO4 | COD | 9012207 | C222 (21) | ✗ | 18 | 120 | 1 | 5.7747 | 5.775 | 0.000 | (0;000) | ✗ | 22/03/17 |
| CaTi2O4 | COD | 1008077 | Cmcm (63) | ✔ | 14 | 116 | 3 | 0.0 | 0.009 | 0.095 | (0;000) | ✗ | 22/03/17 |
| CaTiSiO5 | COD | 9001794 | C2/c (15) | ✔ | 16 | 112 | 3 | 3.2315 | 3.237 | 0.000 | (0;000) | ✗ | 22/03/17 |
| CaP | ICSD | 83352 | P-62m (189) | ✗ | 12 | 90 | 1 | 0.2772 | 1.127 | 0.000 | (0;000) | ✔ | 22/03/17 |
| ZnSnO3 | ICSD | 245943 | R3c (161) | ✗ | 10 | 88 | 3 | 1.5568 | 1.557 | 0.000 | (0;000) | ✗ | 06/10/16 |
| SrTiO3 | ICSD | 182248 | Ic2m (46) | ✗ | 10 | 80 | 3 | 2.0079 | 2.008 | 0.000 | (0;000) | ✗ | 06/10/16 |
| B4CCl6O | ICSD | 280617 | R3m (160) | ✗ | 12 | 64 | 1 | 4.1136 | 4.192 | 0.000 | (0;000) | ✗ | 22/03/17 |
| BaCaCO3 | ICSD | 27421 | P6_3mc (186) | ✗ | 12 | 84 | 1 | 0.0 | 0.030 | 0.029 | (0;000) | ✔ | 22/03/17 |
| CaH2CClO3 | ICSD | 95291 | C2/m (12) | ✔ | 16 | 82 | 1 | 3.5109 | 3.606 | 0.000 | (0;000) | ✗ | 27/01/17 |
| Cr5Si3C | ICSD | 617535 | P6_3/mcm (193) | ✔ | 18 | 172 | 3 | 0.0 | 0.005 | 0.862 | (0;000) | ✗ | 22/03/17 |
| CsCS(OF)3 | ICSD | 415056 | P2_1 (4) | ✗ | 18 | 116 | 1 | 5.319 | 5.319 | 0.000 | (0;000) | ✗ | 22/03/17 |
| CsC | ICSD | 51533 | P-62m (189) | ✗ | 12 | 78 | 3 | 2.1594 | 2.159 | 0.000 | (0;000) | ✗ | 22/03/17 |
| V2Cd2O7 | ICSD | 62081 | C2/m (12) | ✔ | 11 | 92 | 3 | 2.6098 | 2.817 | 0.000 | (0;000) | ✗ | 22/03/17 |
| Cs2Cd3Te4 | COD | 1521662 | Ibam (72) | ✔ | 18 | 156 | 2 | 1.5731 | 1.573 | 0.000 | (0;000) | ✗ | 22/03/17 |
| Tl2(CdSb)3 | ICSD | 76500 | C2/m (12) | ✔ | 16 | 154 | 3 | 0.0 | 0.146 | 0.038 | (0;000) | ✗ | 22/03/17 |
| Hf2TlC | ICSD | 618061 | P6_3/mmc (194) | ✔ | 8 | 82 | 3 | 0.0 | 0.000 | 0.971 | (0;000) | ✗ | 27/01/17 |
| ZnSO4 | ICSD | 2456 | F-43m (216) | ✗ | 6 | 42 | 3 | 5.0558 | 5.367 | 0.000 | (0;000) | ✗ | 06/10/16 |
| CdCu2GeS4 | ICSD | 26150 | Pmn2_1 (31) | ✗ | 16 | 124 | 3 | 0.6433 | 0.644 | 0.000 | (0;000) | ✗ | 22/03/17 |
| KHCO2 | ICSD | 151294 | Cmcm (63) | ✔ | 10 | 52 | 1 | 4.6463 | 4.660 | 0.000 | (0;000) | ✗ | 27/01/17 |
| CdSi(CuSe2)2 | ICSD | 619783 | Pmn2_1 (31) | ✗ | 16 | 124 | 3 | 0.5507 | 0.551 | 0.000 | (0;000) | ✗ | 22/03/17 |
| CdSi(CuTe2)2 | ICSD | 656151 | I-42m (121) | ✗ | 8 | 62 | 3 | 0.0221 | 0.022 | 0.000 | (0;000) | ✔ | 22/03/17 |
| Tl3VO4 | ICSD | 80667 | Imm2 (44) | ✗ | 8 | 76 | 3 | 2.6853 | 2.512 | 1.000 | (0;000) | ✗ | 06/10/16 |
| KAgO | ICSD | 25744 | I-4 (82) | ✗ | 12 | 104 | 1 | 1.4553 | 1.701 | 0.000 | (0;000) | ✗ | 06/10/16 |
| Li2CdGeS4 | COD | 4302973 | Pmn2_1 (31) | ✗ | 16 | 92 | 2 | 2.422 | 2.422 | 0.000 | (0;000) | ✗ | 22/03/17 |
| Tl2CdGeTe4 | COD | 4000657 | I-42m (121) | ✗ | 8 | 66 | 3 | 0.0 | 0.139 | 0.086 | (0;000) | ✔ | 22/03/17 |
| RbCdH2I3O | ICSD | 809 | Cc (9) | ✗ | 16 | 100 | 1 | 2.3934 | 2.394 | 0.000 | (0;000) | ✗ | 22/03/17 |
| Sb2PbO6 | ICSD | 16852 | P-31m (162) | ✔ | 9 | 60 | 3 | 2.242 | 2.378 | 0.000 | (0;000) | ✗ | 06/10/16 |
| CdI2 | ICSD | 108915 | P3m1 (156) | ✗ | 15 | 130 | 1 | 1.9934 | 2.187 | 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 | 108917 | P3m1 (156) | ✗ | 18 | 156 | 1 | 1.9965 | 2.176 | 0.000 | (0;000) | ✗ | 22/03/17 |
| CdI2 | ICSD | 108918 | P3m1 (156) | ✗ | 18 | 156 | 1 | 2.0053 | 2.175 | 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 | 42198 | P6_3mc (186) | ✗ | 12 | 104 | 1 | 1.983 | 2.174 | 0.000 | (0;000) | ✗ | 22/03/17 |
| CdI2 | ICSD | 42207 | P3m1 (156) | ✗ | 9 | 78 | 1 | 1.9676 | 2.198 | 0.000 | (0;000) | ✗ | 22/03/17 |
| CdI2 | ICSD | 42209 | P3m1 (156) | ✗ | 15 | 130 | 1 | 1.9483 | 2.182 | 0.000 | (0;000) | ✗ | 22/03/17 |
| CdI2 | ICSD | 42210 | P3m1 (156) | ✗ | 18 | 156 | 1 | 1.6622 | 1.903 | 0.000 | (0;000) | ✗ | 22/03/17 |
| CdI2 | ICSD | 42255 | P3m1 (156) | ✗ | 18 | 156 | 1 | 1.9404 | 2.159 | 0.000 | (0;000) | ✗ | 22/03/17 |
| CdI2 | ICSD | 44791 | P-3m1 (164) | ✔ | 3 | 26 | 2 | 2.0667 | 2.319 | 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 |
| CdI2 | ICSD | 44795 | P3m1 (156) | ✗ | 18 | 156 | 1 | 1.991 | 2.171 | 0.000 | (0;000) | ✗ | 22/03/17 |
| K2SrCdSb2 | ICSD | 422273 | Pmc2_1 (26) | ✗ | 12 | 100 | 1 | 0.2064 | 0.207 | 0.000 | (0;000) | ✔ | 22/03/17 |
| K2CdSnSe4 | ICSD | 185468 | I-42m (121) | ✗ | 8 | 68 | 1 | 1.761 | 1.761 | 0.000 | (0;000) | ✗ | 22/03/17 |
| Li2CdSnS4 | COD | 4302974 | Pmn2_1 (31) | ✗ | 16 | 112 | 2 | 2.0977 | 2.098 | 0.000 | (0;000) | ✗ | 22/03/17 |
| CdTeMoO6 | ICSD | 188038 | P-42_1m (113) | ✗ | 18 | 136 | 2 | 3.1805 | 3.284 | 0.000 | (0;000) | ✗ | 22/03/17 |
| Mn3InC | ICSD | 106306 | Pm-3m (221) | ✔ | 5 | 62 | 3 | 0.0 | 0.003 | 0.681 | (0;000) | ✗ | 27/01/17 |
| Na2CdSnS4 | COD | 7011307 | C2 (5) | ✗ | 8 | 68 | 3 | 2.0139 | 2.014 | 0.000 | (0;000) | ✗ | 22/03/17 |
| V2ZnO6 | ICSD | 26998 | C2 (5) | ✗ | 9 | 74 | 3 | 2.1247 | 2.204 | 0.000 | (0;000) | ✗ | 06/10/16 |
| TiCdO3 | COD | 2310616 | Pna2_1 (33) | ✗ | 20 | 168 | 3 | 1.9899 | 1.990 | 0.000 | (0;000) | ✗ | 22/03/17 |
| CdP2 | ICSD | 42732 | Pna2_1 (33) | ✗ | 12 | 88 | 3 | 1.4322 | 1.723 | 0.000 | (0;000) | ✗ | 22/03/17 |
| Tl2CdSnTe4 | COD | 4000658 | I-42m (121) | ✗ | 8 | 76 | 3 | 0.0 | 0.255 | 0.021 | (0;000) | ✔ | 22/03/17 |
| P2CS2(OF)2 | COD | 2001345 | P2 (3) | ✗ | 18 | 104 | 1 | 3.9644 | 4.085 | 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 |
| H2CN2 | COD | 2008559 | Cc (9) | ✗ | 20 | 64 | 1 | 5.2613 | 5.262 | 0.000 | (0;000) | ✗ | 22/03/17 |
| H4CSN2 | ICSD | 2400 | Pmc2_1 (26) | ✗ | 16 | 48 | 1 | 2.64 | 3.019 | 0.000 | (0;000) | ✗ | 22/03/17 |
| K2AgSb | ICSD | 1155 | C222_1 (20) | ✗ | 8 | 68 | 1 | 1.1247 | 1.333 | 0.000 | (0;000) | ✗ | 06/10/16 |
| HCBr3 | COD | 1504397 | P6_3 (173) | ✗ | 10 | 52 | 1 | 3.6186 | 3.620 | 0.000 | (0;000) | ✗ | 22/03/17 |
| HCI3 | COD | 5900001 | P6_3 (173) | ✗ | 10 | 52 | 1 | 1.6658 | 1.794 | 0.000 | (0;000) | ✗ | 22/03/17 |
| YCI | ICSD | 400298 | C2/m (12) | ✔ | 6 | 44 | 2 | 0.0 | 0.024 | 0.512 | (0;000) | ✗ | 22/03/17 |
| P4N3Cl11 | ICSD | 71913 | R3 (146) | ✗ | 18 | 112 | 1 | 3.143 | 3.145 | 0.000 | (0;000) | ✗ | 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 |
| V2Pb3O8 | ICSD | 29359 | C2 (5) | ✗ | 13 | 116 | 3 | 2.3727 | 2.545 | 0.000 | (0;000) | ✗ | 06/10/16 |
| CsICl2 | COD | 2106471 | R-3m (166) | ✔ | 4 | 30 | 1 | 2.1106 | 2.293 | 0.000 | (0;000) | ✗ | 22/03/17 |
| V2Pb3O8 | ICSD | 67604 | C2 (5) | ✗ | 13 | 116 | 3 | 2.7495 | 2.762 | 0.000 | (0;000) | ✗ | 06/10/16 |
| Sr3Fe2(ClO2)2 | ICSD | 174532 | I4/mmm (139) | ✔ | 11 | 84 | 1 | 0.0 | 0.003 | 0.804 | (0;000) | ✗ | 22/03/17 |
| Sr3Fe2Cl2O5 | COD | 2002334 | I4/mmm (139) | ✔ | 12 | 90 | 1 | 0.0 | 0.004 | 0.683 | (0;000) | ✗ | 22/03/17 |
| MoH2Cl2O3 | ICSD | 25031 | Pmn2_1 (31) | ✗ | 16 | 96 | 2 | 0.8466 | 0.889 | 0.000 | (0;000) | ✗ | 22/03/17 |
| Hg3(SCl)2 | COD | 9011080 | I2_13 (199) | ✗ | 14 | 124 | 3 | 2.0084 | 2.031 | 0.000 | (0;000) | ✗ | 22/03/17 |
| Hg3(SeCl)2 | ICSD | 27400 | I2_13 (199) | ✗ | 14 | 124 | 3 | 2.016 | 2.044 | 0.000 | (0;000) | ✗ | 22/03/17 |
| Hg3(TeCl)2 | ICSD | 27401 | I2_13 (199) | ✗ | 14 | 124 | 3 | 2.0054 | 2.047 | 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 |
| Pb(ClO3)2 | ICSD | 40286 | Fdd2 (43) | ✗ | 18 | 128 | 3 | 3.7072 | 3.713 | 0.000 | (0;000) | ✗ | 22/03/17 |
| Sr(ClO3)2 | ICSD | 61157 | Fdd2 (43) | ✗ | 18 | 120 | 1 | 5.5424 | 5.670 | 0.000 | (0;000) | ✗ | 22/03/17 |
| SiCl2 | ICSD | 85526 | P2_12_12_1 (19) | ✗ | 12 | 72 | 1 | 2.0261 | 2.091 | 0.000 | (0;000) | ✗ | 22/03/17 |
| ZnCl2 | COD | 4343817 | Pna2_1 (33) | ✗ | 12 | 104 | 3 | 3.8314 | 3.832 | 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 |
| KHg2S(ClO)3 | ICSD | 419259 | Cmc2_1 (36) | ✗ | 20 | 156 | 1 | 2.9864 | 3.223 | 0.000 | (0;000) | ✗ | 22/03/17 |
| KTcCl3 | ICSD | 63512 | Cc (9) | ✗ | 20 | 180 | 1 | 1.3118 | 0.162 | 1.000 | (0;000) | ✗ | 22/03/17 |
| RbCl | COD | 1011313 | Pm-3m (221) | ✔ | 2 | 16 | 1 | 5.7453 | 5.753 | 0.000 | (0;000) | ✗ | 27/01/17 |
| PCl3O | COD | 2106202 | Pna2_1 (33) | ✗ | 20 | 128 | 1 | 4.6695 | 4.670 | 0.000 | (0;000) | ✗ | 22/03/17 |
| AlAs | ICSD | 185081 | F-43m (216) | ✗ | 2 | 8 | 3 | 1.3082 | 2.054 | 0.000 | (0;000) | ✗ | 06/10/16 |