Data library
This page last updated with NCrystal release v3.1.0. (the historical NCrystal-v3.0.0 library page is kept here for reference)
NB: Please also check here for the actual version-controlled data files.
If you do not find a given material below you can request help creating such a file.
Note that for gas-mixtures, you can simply use a cfg-string like "gasmix::0.72xCO2+0.28xAr/massfractions/3bar/250K" or "gasmix::air/-10C/0.8atm/0.30relhumidity", and the relevant material will be generated on-the-fly. See this page for more examples and syntax.
You might also find some additional (both validated and unvalidated/incomplete) materials in the ncrystal-extra repository.
| Data file (.ncmat) |
Properties | Plots & validation |
|---|---|---|
| AcrylicGlass_C5O2H8 | State: Solid (amorphous) ρ = 1.18 g/cm³ ρn = 0.1065 atoms/ų Inelastic models: 53.3% H: VDOS 33.3% C: Debye model 13.3% O: Debye model Full info dump |
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| AgBr_sg225_SilverBromide | State: Solid (crystalline) Structure: F m -3 m (225) ρ = 6.477 g/cm³ ρn = 0.04155 atoms/ų Inelastic models: 50% Br: VDOS 50% Ag: VDOS Full info dump |
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| Ag_sg225 | State: Solid (crystalline) Structure: F m -3 m (225) ρ = 10.5 g/cm³ ρn = 0.05863 atoms/ų Inelastic models: 100% Ag: VDOS Full info dump |
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| Al2O3_sg167_Corundum | State: Solid (crystalline) Structure: R -3 c (167) ρ = 3.991 g/cm³ ρn = 0.1179 atoms/ų Inelastic models: 60% O: VDOS 40% Al: VDOS Full info dump |
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| Al4C3_sg166_AluminiumCarbide | State: Solid (crystalline) Structure: R -3 m (166) ρ = 2.991 g/cm³ ρn = 0.08759 atoms/ų Inelastic models: 42.9% C: VDOS 57.1% Al: VDOS Full info dump |
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| AlN_sg186_AluminumNitride | State: Solid (crystalline) Structure: P 63 m c (186) ρ = 3.263 g/cm³ ρn = 0.09589 atoms/ų Inelastic models: 50% N: VDOS 50% Al: VDOS Full info dump |
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| Al_sg225 | State: Solid (crystalline) Structure: F m -3 m (225) ρ = 2.699 g/cm³ ρn = 0.06023 atoms/ų Inelastic models: 100% Al: VDOS Full info dump |
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Ar_Gas_STP Note: Density hardcoded in file is valid for STP (T=293.15K, P=1atm) (copy, rename, and edit file for other settings). |
State: Gas ρ = 0.001782 g/cm³ ρn = 2.687e-05 atoms/ų Inelastic models: 100% Ar: Free gas model Full info dump |
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| Au_sg225 | State: Solid (crystalline) Structure: F m -3 m (225) ρ = 19.29 g/cm³ ρn = 0.05897 atoms/ų Inelastic models: 100% Au: VDOS Full info dump |
   Resonances in the eV region are not modelled. |
| BaF2_sg225_BariumFluoride | State: Solid (crystalline) Structure: F m -3 m (225) ρ = 4.886 g/cm³ ρn = 0.05035 atoms/ų Inelastic models: 66.7% F: VDOS 33.3% Ba: VDOS Full info dump |
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| BaO_sg225_BariumOxide | State: Solid (crystalline) Structure: F m -3 m (225) ρ = 6.045 g/cm³ ρn = 0.04749 atoms/ų Inelastic models: 50% O: VDOS 50% Ba: VDOS Full info dump |
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| Ba_sg229 | State: Solid (crystalline) Structure: I m -3 m (229) ρ = 3.594 g/cm³ ρn = 0.01576 atoms/ų Inelastic models: 100% Ba: VDOS Full info dump |
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| Be3N2_sg206_BerylliumNitride | State: Solid (crystalline) Structure: I a -3 (206) ρ = 2.707 g/cm³ ρn = 0.148 atoms/ų Inelastic models: 60% Be: VDOS 40% N: VDOS Full info dump |
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| BeF2_sg152_Beryllium_Fluoride | State: Solid (crystalline) Structure: P 31 2 1 (152) ρ = 2.321 g/cm³ ρn = 0.0892 atoms/ų Inelastic models: 33.3% Be: VDOS 66.7% F: VDOS Full info dump |
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| BeO_sg186 | State: Solid (crystalline) Structure: P 63 m c (186) ρ = 3.008 g/cm³ ρn = 0.1449 atoms/ų Inelastic models: 50% Be: VDOS 50% O: VDOS Full info dump |
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| Be_sg194 | State: Solid (crystalline) Structure: P 63/m m c (194) ρ = 1.845 g/cm³ ρn = 0.1233 atoms/ų Inelastic models: 100% Be: VDOS Full info dump |
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| Bi_sg166 | State: Solid (crystalline) Structure: R -3 m (166) ρ = 9.808 g/cm³ ρn = 0.02826 atoms/ų Inelastic models: 100% Bi: VDOS Full info dump |
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|
C_sg194_pyrolytic_graphite Note: file contains embedded configuration "lcaxis=0,0,1" |
State: Solid (crystalline) Structure: P 63/m m c (194) ρ = 2.261 g/cm³ ρn = 0.1134 atoms/ų Inelastic models: 100% C: VDOS Full info dump |
    Low-E xsect underestimation likely due to combination of sample density fluctuations (SANS) and coherent single phonon effects. |
| C_sg227_Diamond | State: Solid (crystalline) Structure: F d -3 m (227) ρ = 3.516 g/cm³ ρn = 0.1763 atoms/ų Inelastic models: 100% C: VDOS Full info dump |
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| CaCO3_sg62_Aragonite | State: Solid (crystalline) Structure: P n m a (62) ρ = 2.928 g/cm³ ρn = 0.0881 atoms/ų Inelastic models: 20% C: VDOS 60% O: VDOS 20% Ca: VDOS Full info dump |
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| CaF2_sg225_CalciumFlouride | State: Solid (crystalline) Structure: F m -3 m (225) ρ = 3.181 g/cm³ ρn = 0.0736 atoms/ų Inelastic models: 66.7% F: VDOS 33.3% Ca: VDOS Full info dump |
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| CaH2_sg62_CalciumHydride | State: Solid (crystalline) Structure: P n m a (62) ρ = 1.903 g/cm³ ρn = 0.08166 atoms/ų Inelastic models: 66.7% H: VDOS 33.3% Ca: VDOS Full info dump |
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| CaO2H2_sg164_CalciumHydroxide | State: Solid (crystalline) Structure: P -3 m 1 (164) ρ = 2.246 g/cm³ ρn = 0.09127 atoms/ų Inelastic models: 40% H: VDOS 40% O: VDOS 20% Ca: VDOS Full info dump |
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| CaO_sg225_CalciumOxide | State: Solid (crystalline) Structure: F m -3 m (225) ρ = 3.346 g/cm³ ρn = 0.07186 atoms/ų Inelastic models: 50% O: VDOS 50% Ca: VDOS Full info dump |
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CaSiO3_sg2_Wollastonite Note: file contains embedded configuration "dcutoff=0.3" |
State: Solid (crystalline) Structure: P -1 (2) ρ = 2.911 g/cm³ ρn = 0.07545 atoms/ų Inelastic models: 60% O: Debye model 20% Si: Debye model 20% Ca: Debye model Full info dump |
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| Ca_sg225 | State: Solid (crystalline) Structure: F m -3 m (225) ρ = 1.535 g/cm³ ρn = 0.02307 atoms/ų Inelastic models: 100% Ca: VDOS Full info dump |
   Sample in the measurement is a natural crystal with unknow purity. |
| Ca_sg229_Calcium-gamma | State: Solid (crystalline) Structure: I m -3 m (229) ρ = 1.584 g/cm³ ρn = 0.0238 atoms/ų Inelastic models: 100% Ca: Debye model Full info dump |
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| CeO2_sg225_CeriumOxide | State: Solid (crystalline) Structure: F m -3 m (225) ρ = 7.221 g/cm³ ρn = 0.0758 atoms/ų Inelastic models: 66.7% O: VDOS 33.3% Ce: VDOS Full info dump |
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| Cr_sg229 | State: Solid (crystalline) Structure: I m -3 m (229) ρ = 7.2 g/cm³ ρn = 0.08339 atoms/ų Inelastic models: 100% Cr: VDOS Full info dump |
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| Cu2O_sg224_Cuprite | State: Solid (crystalline) Structure: P n -3 m (224) ρ = 6.11 g/cm³ ρn = 0.07715 atoms/ų Inelastic models: 33.3% O: VDOS 66.7% Cu: VDOS Full info dump |
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| Cu_sg225 | State: Solid (crystalline) Structure: F m -3 m (225) ρ = 8.935 g/cm³ ρn = 0.08467 atoms/ų Inelastic models: 100% Cu: VDOS Full info dump |
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| Dy2O3_sg206_DysprosiumOxide | State: Solid (crystalline) Structure: I a -3 (206) ρ = 8.25 g/cm³ ρn = 0.0666 atoms/ų Inelastic models: 60% O: VDOS 40% Dy: VDOS Full info dump |
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| Epoxy_Araldite506_C18H20O3 | State: Solid (amorphous) ρ = 1.18 g/cm³ ρn = 0.1025 atoms/ų Inelastic models: 48.8% H: VDOS 43.9% C: Debye model 7.32% O: Debye model Full info dump |
 |
| Fe_sg225_Iron-gamma | State: Solid (crystalline) Structure: F m -3 m (225) ρ = 7.578 g/cm³ ρn = 0.08172 atoms/ų Inelastic models: 100% Fe: VDOS Full info dump |
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| Fe_sg229_Iron-alpha | State: Solid (crystalline) Structure: I m -3 m (229) ρ = 7.865 g/cm³ ρn = 0.08482 atoms/ų Inelastic models: 100% Fe: VDOS Full info dump |
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| GaN_sg186_GalliumNitride | State: Solid (crystalline) Structure: P 63 m c (186) ρ = 6.081 g/cm³ ρn = 0.08747 atoms/ų Inelastic models: 50% N: VDOS 50% Ga: VDOS Full info dump |
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| GaSe_sg194_GalliumSelenide | State: Solid (crystalline) Structure: P 63/m m c (194) ρ = 5.095 g/cm³ ρn = 0.04126 atoms/ų Inelastic models: 50% Ga: VDOS 50% Se: VDOS Full info dump |
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| Ge3Bi4O12_sg220_BismuthGermanate | State: Solid (crystalline) Structure: I -4 3 d (220) ρ = 7.099 g/cm³ ρn = 0.0652 atoms/ų Inelastic models: 63.2% O: VDOS 15.8% Ge: VDOS 21.1% Bi: VDOS Full info dump |
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| Ge_sg227 | State: Solid (crystalline) Structure: F d -3 m (227) ρ = 5.329 g/cm³ ρn = 0.04418 atoms/ų Inelastic models: 100% Ge: VDOS Full info dump |
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He_Gas_STP Note: Density hardcoded in file is valid for STP (T=293.15K, P=1atm) (copy, rename, and edit file for other settings). |
State: Gas ρ = 0.0001786 g/cm³ ρn = 2.687e-05 atoms/ų Inelastic models: 100% He: Free gas model Full info dump |
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HfO2_sg14_HafniumOxide Note: file contains embedded configuration "dcutoff=0.2" |
State: Solid (crystalline) Structure: P 21/c (14) ρ = 10.1 g/cm³ ρn = 0.08672 atoms/ų Inelastic models: 66.7% O: VDOS 33.3% Hf: VDOS Full info dump |
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| Ho2O3_sg206_HolmiumOxide | State: Solid (crystalline) Structure: I a -3 (206) ρ = 8.417 g/cm³ ρn = 0.06707 atoms/ų Inelastic models: 60% O: VDOS 40% Ho: VDOS Full info dump |
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| KBr_sg225_PotassiumBromide | State: Solid (crystalline) Structure: F m -3 m (225) ρ = 2.749 g/cm³ ρn = 0.02783 atoms/ų Inelastic models: 50% K: VDOS 50% Br: VDOS Full info dump |
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| KF_sg225_PotassiumFlouride | State: Solid (crystalline) Structure: F m -3 m (225) ρ = 2.524 g/cm³ ρn = 0.05233 atoms/ų Inelastic models: 50% F: VDOS 50% K: VDOS Full info dump |
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| KOH_sg4_PotassiumHydroxide | State: Solid (crystalline) Structure: P 21 (4) ρ = 2.075 g/cm³ ρn = 0.06681 atoms/ų Inelastic models: 33.3% H: VDOS 33.3% O: VDOS 33.3% K: VDOS Full info dump |
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| K_sg229 | State: Solid (crystalline) Structure: I m -3 m (229) ρ = 0.8989 g/cm³ ρn = 0.01385 atoms/ų Inelastic models: 100% K: VDOS Full info dump |
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| Kapton_C22H10N2O5 | State: Solid (amorphous) ρ = 1.42 g/cm³ ρn = 0.08723 atoms/ų Inelastic models: 25.6% H: VDOS 56.4% C: Debye model 5.13% N: Debye model 12.8% O: Debye model Full info dump |
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Kr_Gas_STP Note: Density hardcoded in file is valid for STP (T=293.15K, P=1atm) (copy, rename, and edit file for other settings). |
State: Gas ρ = 0.003739 g/cm³ ρn = 2.687e-05 atoms/ų Inelastic models: 100% Kr: Free gas model Full info dump |
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| LaBr3_sg176_LanthanumBromide | State: Solid (crystalline) Structure: P 63/m (176) ρ = 5.073 g/cm³ ρn = 0.03227 atoms/ų Inelastic models: 75% Br: VDOS 25% La: VDOS Full info dump |
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| Li2O_sg225_LithiumOxide | State: Solid (crystalline) Structure: F m -3 m (225) ρ = 2.014 g/cm³ ρn = 0.1218 atoms/ų Inelastic models: 66.7% Li: VDOS 33.3% O: VDOS Full info dump |
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| Li3N_sg191_LithiumNitride | State: Solid (crystalline) Structure: P 6/m m m (191) ρ = 1.295 g/cm³ ρn = 0.08958 atoms/ų Inelastic models: 75% Li: VDOS 25% N: VDOS Full info dump |
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| LiF_sg225_LithiumFlouride | State: Solid (crystalline) Structure: F m -3 m (225) ρ = 2.657 g/cm³ ρn = 0.1234 atoms/ų Inelastic models: 50% Li: VDOS 50% F: VDOS Full info dump |
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| LiH_sg225_LithiumHydride | State: Solid (crystalline) Structure: F m -3 m (225) ρ = 0.7811 g/cm³ ρn = 0.1184 atoms/ų Inelastic models: 50% H: VDOS 50% Li: VDOS Full info dump |
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LiquidHeavyWaterD2O_T293.6K Note: Density of material hardcoded in file might depend on pressure. Check comments in file, and copy, rename, and edit file if the default setting is not suitable for your work. Note: File contains scattering kernel valid only at T=293.6K. Files for certain other temperatures can be found in the ncrystal-extra repo. |
State: Liquid ρ = 1.105 g/cm³ ρn = 0.0997 atoms/ų Inelastic models: 66.7% D: Fixed kernel 33.3% O: Fixed kernel Full info dump |
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LiquidWaterH2O_T293.6K Note: Density of material hardcoded in file might depend on pressure. Check comments in file, and copy, rename, and edit file if the default setting is not suitable for your work. Note: File contains scattering kernel valid only at T=293.6K. Files for certain other temperatures can be found in the ncrystal-extra repo. |
State: Liquid ρ = 0.9982 g/cm³ ρn = 0.1001 atoms/ų Inelastic models: 66.7% H: Fixed kernel 33.3% O: Free gas model Full info dump |
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| Lu2O3_sg206_LutetiumOxide | State: Solid (crystalline) Structure: I a -3 (206) ρ = 9.189 g/cm³ ρn = 0.06953 atoms/ų Inelastic models: 60% O: VDOS 40% Lu: VDOS Full info dump |
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Lu2SiO5_sg15 Note: file contains embedded configuration "dcutoff=0.3" |
State: Solid (crystalline) Structure: C 2/c (15) ρ = 7.404 g/cm³ ρn = 0.07788 atoms/ų Inelastic models: 62.5% O: VDOS 12.5% Si: VDOS 25% Lu: VDOS Full info dump |
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Mg2SiO4_sg62_MagnesiumSilicate Note: file contains embedded configuration "dcutoff=0.2" |
State: Solid (crystalline) Structure: P n m a (62) ρ = 3.219 g/cm³ ρn = 0.09646 atoms/ų Inelastic models: 57.1% O: VDOS 28.6% Mg: VDOS 14.3% Si: VDOS Full info dump |
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| MgAl2O4_sg227_MAS | State: Solid (crystalline) Structure: F d -3 m (227) ρ = 3.582 g/cm³ ρn = 0.1061 atoms/ų Inelastic models: 57.1% O: VDOS 14.3% Mg: VDOS 28.6% Al: VDOS Full info dump |
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| MgCO3_sg167_MagnesiumCarbonate | State: Solid (crystalline) Structure: R -3 c (167) ρ = 3.014 g/cm³ ρn = 0.1076 atoms/ų Inelastic models: 20% C: VDOS 60% O: VDOS 20% Mg: VDOS Full info dump |
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| MgD2_sg136_MagnesiumDeuteride | State: Solid (crystalline) Structure: P 42/m n m (136) ρ = 1.497 g/cm³ ρn = 0.09546 atoms/ų Inelastic models: 66.7% D: VDOS 33.3% Mg: VDOS Full info dump |
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| MgF2_sg136_MagnesiumFlouride | State: Solid (crystalline) Structure: P 42/m n m (136) ρ = 3.212 g/cm³ ρn = 0.09315 atoms/ų Inelastic models: 66.7% F: VDOS 33.3% Mg: VDOS Full info dump |
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| MgH2_sg136_MagnesiumHydride | State: Solid (crystalline) Structure: P 42/m n m (136) ρ = 1.419 g/cm³ ρn = 0.09737 atoms/ų Inelastic models: 66.7% H: VDOS 33.3% Mg: VDOS Full info dump |
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| MgO2H2_sg164_MagnesiumHydroxide | State: Solid (crystalline) Structure: P -3 m 1 (164) ρ = 2.363 g/cm³ ρn = 0.122 atoms/ų Inelastic models: 40% H: VDOS 40% O: VDOS 20% Mg: VDOS Full info dump |
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| MgO_sg225_Periclase | State: Solid (crystalline) Structure: F m -3 m (225) ρ = 3.585 g/cm³ ρn = 0.1071 atoms/ų Inelastic models: 50% O: VDOS 50% Mg: VDOS Full info dump |
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| Mg_sg194 | State: Solid (crystalline) Structure: P 63/m m c (194) ρ = 1.737 g/cm³ ρn = 0.04303 atoms/ų Inelastic models: 100% Mg: VDOS Full info dump |
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| Mo_sg229 | State: Solid (crystalline) Structure: I m -3 m (229) ρ = 10.22 g/cm³ ρn = 0.06415 atoms/ų Inelastic models: 100% Mo: VDOS Full info dump |
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| Na4Si3Al3O12Cl_sg218_Sodalite | State: Solid (crystalline) Structure: P -4 3 n (218) ρ = 2.298 g/cm³ ρn = 0.06568 atoms/ų Inelastic models: 52.2% O: VDOS 17.4% Na: VDOS 13% Al: VDOS 13% Si: VDOS 4.35% Cl: VDOS Full info dump |
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| NaBr_sg225_SodiumBromide | State: Solid (crystalline) Structure: F m -3 m (225) ρ = 3.207 g/cm³ ρn = 0.03754 atoms/ų Inelastic models: 50% Na: VDOS 50% Br: VDOS Full info dump |
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| NaCl_sg225_SodiumChloride | State: Solid (crystalline) Structure: F m -3 m (225) ρ = 2.164 g/cm³ ρn = 0.04459 atoms/ų Inelastic models: 50% Na: VDOS 50% Cl: VDOS Full info dump |
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| NaF_sg225_SodiumFlouride | State: Solid (crystalline) Structure: F m -3 m (225) ρ = 2.828 g/cm³ ρn = 0.08113 atoms/ų Inelastic models: 50% F: VDOS 50% Na: VDOS Full info dump |
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| NaI_sg225_SodiumIodide | State: Solid (crystalline) Structure: F m -3 m (225) ρ = 3.671 g/cm³ ρn = 0.0295 atoms/ų Inelastic models: 50% Na: VDOS 50% I: VDOS Full info dump |
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| Na_sg229 | State: Solid (crystalline) Structure: I m -3 m (229) ρ = 0.9666 g/cm³ ρn = 0.02532 atoms/ų Inelastic models: 100% Na: VDOS Full info dump |
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| Nb_sg229 | State: Solid (crystalline) Structure: I m -3 m (229) ρ = 8.583 g/cm³ ρn = 0.05563 atoms/ų Inelastic models: 100% Nb: VDOS Full info dump |
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Ne_Gas_STP Note: Density hardcoded in file is valid for STP (T=293.15K, P=1atm) (copy, rename, and edit file for other settings). |
State: Gas ρ = 0.0009003 g/cm³ ρn = 2.687e-05 atoms/ų Inelastic models: 100% Ne: Free gas model Full info dump |
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| Ni_sg225 | State: Solid (crystalline) Structure: F m -3 m (225) ρ = 8.908 g/cm³ ρn = 0.09141 atoms/ų Inelastic models: 100% Ni: VDOS Full info dump |
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| Nylon11_C11H21NO | State: Solid (amorphous) ρ = 1.04 g/cm³ ρn = 0.1162 atoms/ų Inelastic models: 61.8% H: VDOS 32.4% C: Debye model 2.94% N: Debye model 2.94% O: Debye model Full info dump |
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| Nylon12_C12H23NO | State: Solid (amorphous) ρ = 1.02 g/cm³ ρn = 0.1152 atoms/ų Inelastic models: 62.2% H: VDOS 32.4% C: Debye model 2.7% N: Debye model 2.7% O: Debye model Full info dump |
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| Nylon610_C16H30N2O2 | State: Solid (amorphous) ρ = 1.04 g/cm³ ρn = 0.1109 atoms/ų Inelastic models: 60% H: VDOS 32% C: Debye model 4% N: Debye model 4% O: Debye model Full info dump |
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| Nylon66or6_C12H22N2O2 | State: Solid (amorphous) ρ = 1.14 g/cm³ ρn = 0.1153 atoms/ų Inelastic models: 57.9% H: VDOS 31.6% C: Debye model 5.26% N: Debye model 5.26% O: Debye model Full info dump |
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| PEEK_C19H12O3 | State: Solid (amorphous) ρ = 1.3 g/cm³ ρn = 0.09233 atoms/ų Inelastic models: 35.3% H: VDOS 55.9% C: Debye model 8.82% O: Debye model Full info dump |
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| PVC_C2H3Cl | State: Solid (amorphous) ρ = 1.3 g/cm³ ρn = 0.07516 atoms/ų Inelastic models: 50% H: VDOS 33.3% C: Debye model 16.7% Cl: Debye model Full info dump |
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| PbF2-beta_sg225_BetaLeadFlouride | State: Solid (crystalline) Structure: F m -3 m (225) ρ = 7.808 g/cm³ ρn = 0.05753 atoms/ų Inelastic models: 66.7% F: VDOS 33.3% Pb: VDOS Full info dump |
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| PbO-alpha_sg129_Litharge | State: Solid (crystalline) Structure: P 4/n m m (129) ρ = 9.436 g/cm³ ρn = 0.05091 atoms/ų Inelastic models: 50% O: VDOS 50% Pb: VDOS Full info dump |
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| PbO-beta_sg57_Massicot | State: Solid (crystalline) Structure: P b c m (57) ρ = 9.602 g/cm³ ρn = 0.05181 atoms/ų Inelastic models: 50% O: VDOS 50% Pb: VDOS Full info dump |
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| PbS_sg225_LeadSulfide | State: Solid (crystalline) Structure: F m -3 m (225) ρ = 7.598 g/cm³ ρn = 0.03824 atoms/ų Inelastic models: 50% S: VDOS 50% Pb: VDOS Full info dump |
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| Pb_sg225 | State: Solid (crystalline) Structure: F m -3 m (225) ρ = 11.34 g/cm³ ρn = 0.03297 atoms/ų Inelastic models: 100% Pb: VDOS Full info dump |
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| Pd_sg225 | State: Solid (crystalline) Structure: F m -3 m (225) ρ = 12.01 g/cm³ ρn = 0.06796 atoms/ų Inelastic models: 100% Pd: VDOS Full info dump |
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| Polycarbonate_C16O3H14 | State: Solid (amorphous) ρ = 1.239 g/cm³ ρn = 0.09683 atoms/ų Inelastic models: 42.4% H: VDOS 48.5% C: Debye model 9.09% O: Debye model Full info dump |
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| Polyester_C10H8O4 | State: Solid (amorphous) ρ = 1.37 g/cm³ ρn = 0.09445 atoms/ų Inelastic models: 36.4% H: VDOS 45.5% C: Debye model 18.2% O: Debye model Full info dump |
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| Polyethylene_CH2 | State: Solid (amorphous) ρ = 0.92 g/cm³ ρn = 0.1185 atoms/ų Inelastic models: 66.7% H: VDOS 33.3% C: VDOS Full info dump |
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| Polylactide_C3H4O2 | State: Solid (amorphous) ρ = 1.3 g/cm³ ρn = 0.09777 atoms/ų Inelastic models: 44.4% H: VDOS 33.3% C: Debye model 22.2% O: Debye model Full info dump |
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| Polypropylene_C3H6 | State: Solid (amorphous) ρ = 0.855 g/cm³ ρn = 0.1101 atoms/ų Inelastic models: 66.7% H: VDOS 33.3% C: Debye model Full info dump |
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| Polystyrene_C8H8 | State: Solid (amorphous) ρ = 1 g/cm³ ρn = 0.09251 atoms/ų Inelastic models: 50% H: VDOS 50% C: Debye model Full info dump |
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| Pt_sg225 | State: Solid (crystalline) Structure: F m -3 m (225) ρ = 21.46 g/cm³ ρn = 0.06625 atoms/ų Inelastic models: 100% Pt: VDOS Full info dump |
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| Rb_sg229 | State: Solid (crystalline) Structure: I m -3 m (229) ρ = 1.612 g/cm³ ρn = 0.01136 atoms/ų Inelastic models: 100% Rb: VDOS Full info dump |
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| Rubber_C5H8 | State: Solid (amorphous) ρ = 0.92 g/cm³ ρn = 0.1057 atoms/ų Inelastic models: 61.5% H: VDOS 38.5% C: Debye model Full info dump |
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| Sc_sg194 | State: Solid (crystalline) Structure: P 63/m m c (194) ρ = 2.986 g/cm³ ρn = 0.04 atoms/ų Inelastic models: 100% Sc: VDOS Full info dump |
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| SiC-beta_sg216_BetaSiliconCarbide | State: Solid (crystalline) Structure: F -4 3 m (216) ρ = 3.24 g/cm³ ρn = 0.09732 atoms/ų Inelastic models: 50% C: VDOS 50% Si: VDOS Full info dump |
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| SiO2-alpha_sg154_AlphaQuartz | State: Solid (crystalline) Structure: P 32 2 1 (154) ρ = 2.649 g/cm³ ρn = 0.07964 atoms/ų Inelastic models: 66.7% O: VDOS 33.3% Si: VDOS Full info dump |
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| SiO2-beta_sg180_BetaQuartz | State: Solid (crystalline) Structure: P 62 2 2 (180) ρ = 2.514 g/cm³ ρn = 0.0756 atoms/ų Inelastic models: 66.7% O: VDOS 33.3% Si: VDOS Full info dump |
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| Si_sg227 | State: Solid (crystalline) Structure: F d -3 m (227) ρ = 2.329 g/cm³ ρn = 0.04995 atoms/ų Inelastic models: 100% Si: VDOS Full info dump |
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| Sn_sg141 | State: Solid (crystalline) Structure: I 41/a m d (141) ρ = 7.331 g/cm³ ρn = 0.0372 atoms/ų Inelastic models: 100% Sn: VDOS Full info dump |
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| SrF2_sg225_StrontiumFluoride | State: Solid (crystalline) Structure: F m -3 m (225) ρ = 4.277 g/cm³ ρn = 0.06152 atoms/ų Inelastic models: 66.7% F: VDOS 33.3% Sr: VDOS Full info dump |
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| SrH2_sg62_StrontiumHydride | State: Solid (crystalline) Structure: P n m a (62) ρ = 3.323 g/cm³ ρn = 0.06697 atoms/ų Inelastic models: 66.7% H: VDOS 33.3% Sr: VDOS Full info dump |
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| Sr_sg225 | State: Solid (crystalline) Structure: F m -3 m (225) ρ = 2.583 g/cm³ ρn = 0.01776 atoms/ų Inelastic models: 100% Sr: VDOS Full info dump |
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| Th3N4_sg166_ThoriumNitride | State: Solid (crystalline) Structure: R -3 m (166) ρ = 10.52 g/cm³ ρn = 0.05896 atoms/ų Inelastic models: 57.1% N: VDOS 42.9% Th: VDOS Full info dump |
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| ThO2_sg225_ThoriumDioxide | State: Solid (crystalline) Structure: F m -3 m (225) ρ = 9.988 g/cm³ ρn = 0.06834 atoms/ų Inelastic models: 66.7% O: VDOS 33.3% Th: VDOS Full info dump |
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| Th_sg225 | State: Solid (crystalline) Structure: F m -3 m (225) ρ = 11.73 g/cm³ ρn = 0.03043 atoms/ų Inelastic models: 100% Th: VDOS Full info dump |
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| TiO2_sg136_Rutile | State: Solid (crystalline) Structure: P 42/m n m (136) ρ = 4.249 g/cm³ ρn = 0.09612 atoms/ų Inelastic models: 66.7% O: VDOS 33.3% Ti: VDOS Full info dump |
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| TiO2_sg141_Anatase | State: Solid (crystalline) Structure: I 41/a m d (141) ρ = 3.893 g/cm³ ρn = 0.08807 atoms/ų Inelastic models: 66.7% O: VDOS 33.3% Ti: VDOS Full info dump |
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| Ti_sg194 | State: Solid (crystalline) Structure: P 63/m m c (194) ρ = 4.501 g/cm³ ρn = 0.05663 atoms/ų Inelastic models: 100% Ti: VDOS Full info dump |
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| TlBr_sg221_ThaliumBromide | State: Solid (crystalline) Structure: P m -3 m (221) ρ = 7.488 g/cm³ ρn = 0.03172 atoms/ų Inelastic models: 50% Br: VDOS 50% Tl: VDOS Full info dump |
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| Tm2O3_sg206_ThuliumOxide | State: Solid (crystalline) Structure: I a -3 (206) ρ = 8.879 g/cm³ ρn = 0.06929 atoms/ų Inelastic models: 60% O: VDOS 40% Tm: VDOS Full info dump |
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| UF6_sg62_UraniumHexaflouride | State: Solid (crystalline) Structure: P n m a (62) ρ = 5.061 g/cm³ ρn = 0.06061 atoms/ų Inelastic models: 85.7% F: VDOS 14.3% U: VDOS Full info dump |
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| UO2_sg225_UraniumDioxide | State: Solid (crystalline) Structure: F m -3 m (225) ρ = 10.97 g/cm³ ρn = 0.07339 atoms/ų Inelastic models: 66.7% O: VDOS 33.3% U: VDOS Full info dump |
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| V_sg229 | State: Solid (crystalline) Structure: I m -3 m (229) ρ = 6.118 g/cm³ ρn = 0.07232 atoms/ų Inelastic models: 100% V: VDOS Full info dump |
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| W_sg229 | State: Solid (crystalline) Structure: I m -3 m (229) ρ = 19.26 g/cm³ ρn = 0.0631 atoms/ų Inelastic models: 100% W: VDOS Full info dump |
   Resonances in the eV region are not modelled. |
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Xe_Gas_STP Note: Density hardcoded in file is valid for STP (T=293.15K, P=1atm) (copy, rename, and edit file for other settings). |
State: Gas ρ = 0.005858 g/cm³ ρn = 2.687e-05 atoms/ų Inelastic models: 100% Xe: Free gas model Full info dump |
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| Y2O3_sg206_Yttrium_Oxide | State: Solid (crystalline) Structure: I a -3 (206) ρ = 4.976 g/cm³ ρn = 0.06636 atoms/ų Inelastic models: 60% O: VDOS 40% Y: VDOS Full info dump |
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Y2SiO5_sg15_YSO Note: file contains embedded configuration "dcutoff=0.3" |
State: Solid (crystalline) Structure: C 2/c (15) ρ = 4.267 g/cm³ ρn = 0.07191 atoms/ų Inelastic models: 62.5% O: VDOS 12.5% Si: VDOS 25% Y: VDOS Full info dump |
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| Y3Al5O12_sg230_YAG | State: Solid (crystalline) Structure: I a -3 d (230) ρ = 4.556 g/cm³ ρn = 0.09245 atoms/ų Inelastic models: 60% O: VDOS 25% Al: VDOS 15% Y: VDOS Full info dump |
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| Y_sg194 | State: Solid (crystalline) Structure: P 63/m m c (194) ρ = 4.472 g/cm³ ρn = 0.03029 atoms/ų Inelastic models: 100% Y: VDOS Full info dump |
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| ZnF2_sg136_ZincFlouride | State: Solid (crystalline) Structure: P 42/m n m (136) ρ = 4.95 g/cm³ ρn = 0.0865 atoms/ų Inelastic models: 66.7% F: VDOS 33.3% Zn: VDOS Full info dump |
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| ZnO_sg186_ZincOxide | State: Solid (crystalline) Structure: P 63 m c (186) ρ = 5.664 g/cm³ ρn = 0.0838 atoms/ų Inelastic models: 50% O: VDOS 50% Zn: VDOS Full info dump |
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| ZnS_sg216_Sphalerite | State: Solid (crystalline) Structure: F -4 3 m (216) ρ = 4.078 g/cm³ ρn = 0.0504 atoms/ų Inelastic models: 50% S: VDOS 50% Zn: VDOS Full info dump |
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| Zn_sg194 | State: Solid (crystalline) Structure: P 63/m m c (194) ρ = 7.139 g/cm³ ρn = 0.06574 atoms/ų Inelastic models: 100% Zn: VDOS Full info dump |
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ZrF4-beta_sg84 Note: file contains embedded configuration "dcutoff=0.25" |
State: Solid (crystalline) Structure: P 42/m (84) ρ = 4.613 g/cm³ ρn = 0.08306 atoms/ų Inelastic models: 80% F: VDOS 20% Zr: VDOS Full info dump |
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| ZrO2_sg137_Zirconia | State: Solid (crystalline) Structure: P 42/n m c (137) ρ = 6.112 g/cm³ ρn = 0.08962 atoms/ų Inelastic models: 66.7% O: VDOS 33.3% Zr: VDOS Full info dump |
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ZrO2_sg14_Zirconia Note: file contains embedded configuration "dcutoff=0.2" |
State: Solid (crystalline) Structure: P 21/c (14) ρ = 5.82 g/cm³ ρn = 0.08534 atoms/ų Inelastic models: 66.7% O: VDOS 33.3% Zr: VDOS Full info dump |
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| Zr_sg194 | State: Solid (crystalline) Structure: P 63/m m c (194) ρ = 6.506 g/cm³ ρn = 0.04295 atoms/ų Inelastic models: 100% Zr: VDOS Full info dump |
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| void | State: Unknown ρ = 1e-200 g/cm³ ρn = 5.974e-201 atoms/ų Inelastic models: 100% H: Sterile Full info dump |
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