| Number | Material | Data |
| 1 | Al | download |
| 2 | Be in BeO | download |
| 3 | Be-metal | download |
| 4 | C in Liquid Benzene | download |
| 5 | C in Liquid Ethanol | download |
| 6 | C in Liquid Mesitylene | download |
| 7 | C in Liquid Methane | download |
| 8 | C in Liquid M-Xylene | download |
| 9 | C in Liquid Toluene | download |
| 10 | C in Liquid Triphenylmethane | download |
| 11 | C in SiC | download |
| 12 | C in Solid Benzene | download |
| 13 | C in Solid Ethanol | download |
| 14 | C in Solid Mesitylene | download |
| 15 | C in Solid Methane | download |
| 16 | C in Solid M-Xylene | download |
| 17 | C in Solid Toluene | download |
| 18 | C in Solid Triphenylmethane | download |
| 19 | crystalline-graphite | download |
| 20 | D in D2O | download |
| 21 | D in Ortho-D | download |
| 22 | D in Para-D | download |
| 23 | Fe | download |
| 24 | H in Lucite | download |
| 25 | H in Polyethylene | download |
| 26 | H in H2O | download |
| 27 | H in IceIh | download |
| 28 | H in Liquid Benzene | download |
| 29 | H in Liquid Ethanol | download |
| 30 | H in Liquid Mesitylene | download |
| 31 | H in Liquid Methane | download |
| 32 | H in Liquid M-Xylene | download |
| 33 | H in Liquid Toluene | download |
| 34 | H in Liquid Triphenylmethane | download |
| 35 | H in Ortho-H | download |
| 36 | H in Para-H | download |
| 37 | H in Solid Benzene | download |
| 38 | H in Solid Ethanol | download |
| 39 | H in Solid Mesitylene | download |
| 40 | H in Solid Methane | download |
| 41 | H in Solid M-Xylene | download |
| 42 | H in Solid Toluene | download |
| 43 | H in Solid Triphenylmethane | download |
| 44 | H in YH2 | download |
| 45 | H in ZrH | download |
| 46 | N in UN | download |
| 47 | O in BeO | download |
| 48 | O in D2O | download |
| 49 | O in H2O | download |
| 50 | O in IceIh | download |
| 51 | O in Liquid Ethanol | download |
| 52 | O in Solid Ethanol | download |
| 53 | O in UO2 | download |
| 54 | reactor-graphite-10P | download |
| 55 | reactor-graphite-30P | download |
| 56 | Si in SiC | download |
| 57 | SiO2-alpha | download |
| 58 | SiO2-beta | download |
| 59 | U in UN | download |
| 60 | U in UO2 | download |
| 61 | Y in YH2 | download |
| 62 | Zr in ZrH | download |