OLED - Oliynyk elemental data

OLED = Oliynyk Elemental Data (22 properties × 76 elements) for composition featurization and ML.

This is a curated elemental property table from the dataset paper (Data in Brief). It is not read from a .cif file. CIF geometry (distances, coordination, polyhedra) is a separate path - Parse physical features from a .cif.

Load with from cifkit.sources.oliynyk import Oliynyk, Property - not a separate package; not related to OLED displays.

Get the data

Asset	Link
Full table (CSV)	oled.csv
Citation file (BibTeX + text)	CITATION.txt
Agent recipes	llms.txt

Full table

All 76 elements × 22 properties (+ symbol) from the OLED dataset table (not from structure factors in a CIF). Scroll sideways for every column; search only filters this list (clear the box to show all rows).

Full OLED table: 76 elements × 22 properties (plus symbol). Scroll sideways for every column; search filters the full list.

Search: 

El	AW	Z	Per	Grp	Mend#	Val e	Unp e	Gilman	Z_eff	IE	CN	r_close	poly dist	CIF r	Pauling r	Pauling EN	MB EN	Tm (K)	dens	Cp	Ecoh	B
Li	6.941	3	2	1	1	1	1	1	1.259	5.3917	14	0.571429	0.866	1.488	1.549	0.98	0.9	453.65	0.535	3.6	1.63	11.6
Be	9.01218	4	2	2	67	2	0	2	1.656	9.3227	12	0.5	0.974	1.072	1.123	1.57	1.45	1551.15	1.85	1.82	3.32	110
B	10.811	5	2	13	72	3	1	3	1.561	8.298	6	0.166667	0.958	0.807	0.98	2.04	1.9	2352.15	2.34	1.02	5.81	178
C	12.011	6	2	14	77	4	2	4	1.8193	11.2603	3	1	1	0.76	0.914	2.55	2.37	3640.15	2.25	0.71	7.37	443
N	14.0067	7	2	15	82	5	3	5	2.068	14.5341	1	0.1052	1	0.536	0.88	3.04	2.85	63.25	0.00125	1.04	4.92	1.2
O	15.9994	8	2	16	87	6	2	6	2.001	13.6181	1	0.059	1	0.611	1.115	3.44	3.32	54.75	0.00143	0.92	2.62	2.24695
F	18.9984	9	2	17	93	7	1	7	2.263	17.4228	1	0.3335	1	0.709	1.6	3.98	3.78	53.35	0.0017	0.82	0.84	2.2
Na	22.9898	11	3	1	2	1	1	1	1.842	5.1391	14	0.428571	0.866	1.662	1.896	0.93	0.89	370.95	0.971	1.23	1.113	6.8
Mg	24.305	12	3	2	68	2	0	2	2.248	7.6462	12	0.416667	0.995	1.587	1.598	1.31	1.31	922.15	1.74	1.02	1.51	35.6
Al	26.9815	13	3	13	73	3	1	3	1.989	5.9858	12	1	1	1.31	1.429	1.61	1.64	933.15	2.7	0.9	3.39	75.2
Si	28.0855	14	3	14	78	4	2	4	2.321	8.1517	4	1	1	1.176	1.316	1.9	1.98	1683.15	2.33	0.71	4.63	98
P	30.9738	15	3	15	83	5	3	5	3.412	10.4867	3	0.333333	0.998	1.123	1.28	2.19	2.32	317.25	1.82	0.77	3.43	30.4
S	32.066	16	3	16	88	6	2	6	2.617	10.36	2	0.5	0.998535	1.074	1.27	2.58	2.65	385.95	2.07	0.71	2.85	7.7
Cl	35.4527	17	3	17	94	7	1	7	2.928	12.9676	1	0.194	1	0.968	1.448	3.16	2.98	172.15	0.00321	0.48	1.4	1.1
K	39.0983	19	4	1	3	1	1	1	1.694	4.3407	14	0.571429	0.866	1.823	2.349	0.82	0.8	336.4	0.86	0.75	0.934	3.2
Ca	40.078	20	4	2	7	2	0	2	2.68	6.1132	12	0.833333	1	1.716	1.97	1	1.17	1112.15	1.55	0.63	1.84	17.2
Sc	44.9559	21	4	3	11	3	1	1	2.777	6.5615	12	0.5	0.984	1.641	1.62	1.36	1.5	1814.15	2.99	0.6	3.9	56.6
Ti	47.867	22	4	4	43	4	2	2	2.833	6.8281	12	0.5	0.977	1.406	1.467	1.54	1.86	1933.15	4.54	0.52	4.85	108
V	50.9415	23	4	5	46	5	3	3	2.816	6.7462	14	0.571429	0.866	1.307	1.338	1.63	2.22	2163.15	6.11	0.49	5.31	158
Cr	51.9961	24	4	6	49	6	4	4	2.82	6.7665	14	0.571429	0.866	1.204	1.357	1.66	2	2130.15	7.19	0.45	4.1	160
Mn	54.938	25	4	7	52	7	5	5	2.956	7.434	12	0.0833333	0.961	1.164	1.306	1.55	2.04	1517.15	7.43	0.48	2.92	92.6
Fe	55.847	26	4	8	55	8	4	5	3.0478	7.9024	14	0.571429	0.866	1.242	1.26	1.83	1.67	1808.15	7.86	0.44	4.28	166
Co	58.9332	27	4	9	58	9	3	4	3.046	7.881	12	0.5	0.996	1.25	1.252	1.88	1.72	1768.15	8.9	0.42	4.39	182
Ni	58.6934	28	4	10	61	10	2	3	2.996	7.6398	12	1	1	1.246	1.244	1.91	1.76	1726.15	8.9	0.44	4.44	177
Cu	63.546	29	4	11	64	11	1	2	3.013	7.7264	12	1	1	1.275	1.276	1.9	1.08	1356.15	8.96	0.38	3.49	138
Zn	65.38	30	4	12	69	12	0	1	3.322	9.3942	12	0.5	0.922	1.333	1.379	1.65	1.44	692.75	7.13	0.39	1.35	69.4
Ga	69.723	31	4	13	74	13	1	3	2.655	5.9993	7	0.142857	0.897	1.243	1.408	1.81	1.7	302.95	5.9	0.37	2.81	56.9
Ge	72.63	32	4	14	79	14	2	4	3.046	7.8994	4	1	1	1.225	1.366	2.01	1.99	1220.55	5.32	0.32	3.85	77.2
As	74.9216	33	4	15	84	15	3	5	3.396	9.7886	6	0.5	0.807	1.247	1.39	2.18	2.27	1090.15	5.73	0.33	2.96	38.3
Se	78.971	34	4	16	89	16	2	6	3.385	9.7524	2	1	1	1.237	1.4	2.55	2.54	490.15	4.79	0.32	2.46	8.3
Br	79.904	35	4	17	95	17	1	7	3.726	11.8138	1	0.229	1	1.141	1.659	2.96	2.83	265.95	3.12	0.473	1.22	1.9
Rb	85.4678	37	5	1	4	1	1	1	2.769	4.1771	14	0.571429	0.866	1.781	2.48	0.82	0.8	312.05	1.53	0.363	0.852	3.1
Sr	87.62	38	5	2	8	2	0	2	3.234	5.6949	12	1	1	1.417	2.148	0.95	1.13	1042.15	2.63	0.3	1.72	12
Y	88.9058	39	5	3	12	3	1	1	3.379	6.2173	12	0.5	0.975	1.783	1.797	1.22	1.41	1796.15	4.47	0.3	4.37	41.2
Zr	91.224	40	5	4	44	4	2	2	3.401	6.6339	12	0.5	0.983	1.553	1.597	1.33	1.7	2125.15	6.51	0.27	6.25	89.8
Nb	92.9064	41	5	5	47	5	3	3	3.523	6.7589	14	0.571429	0.866	1.426	1.456	1.6	2.03	2741.15	8.57	0.26	7.57	170
Mo	95.95	42	5	6	50	6	4	4	3.609	7.0924	14	0.571429	0.866	1.362	1.386	2.16	1.94	2890.15	10.2	0.25	6.82	261
Ru	101.07	44	5	8	56	8	3	5	3.676	7.3605	12	0.5	0.978	1.324	1.336	2.2	1.97	2583.15	12.4	0.238	6.74	286
Rh	102.906	45	5	9	59	9	2	4	3.701	7.4589	12	1	1	1.345	1.342	2.28	1.99	2239.15	12.4	0.242	5.75	276
Pd	106.42	46	5	10	62	10	0	3	3.101	8.3369	12	1	1	1.376	1.373	2.2	2.08	1827.15	12	0.24	3.89	187
Ag	107.868	47	5	11	65	11	1	2	3.73	7.5762	12	1	1	1.443	1.442	1.93	1.07	1235.15	10.5	0.235	2.95	104
Cd	112.411	48	5	12	70	12	0	1	4.064	8.9938	12	0.5	0.903	1.49	1.543	1.69	1.4	594.05	8.65	0.23	1.16	51
In	114.818	49	5	13	75	13	1	3	3.259	5.7864	12	0.333333	0.962	1.624	1.66	1.78	1.63	429.75	7.31	0.23	2.52	41.1
Sn	118.71	50	5	14	80	14	2	4	3.672	7.3439	6	0.666667	0.949	1.511	1.62	1.96	1.88	505.15	7.31	0.227	3.14	58.2
Sb	121.76	51	5	15	85	15	3	5	3.984	8.6084	6	0.5	0.868	1.434	1.59	2.05	2.14	904.15	6.69	0.21	2.75	38.3
Te	127.6	52	5	16	90	16	2	6	4.067	9.0096	2	1	1	1.417	1.6	2.1	2.38	722.65	6.24	0.2	2.19	65
I	126.904	53	5	17	96	17	1	7	4.381	10.4513	1	0.2712	1	1.359	1.338	2.66	2.76	386.65	4.93	0.214	1.11	7.7
Cs	132.905	55	6	1	5	1	1	1	3.209	3.8939	14	0.571429	0.866	1.894	2.67	0.79	0.77	301.55	1.87	0.24	0.804	1.57
Ba	137.327	56	6	2	9	2	0	2	3.712	5.2117	14	0.571429	0.866	1.994	2.215	0.89	1.08	998.15	3.5	0.204	1.9	10.2
La	138.905	57	6	3	13	3	1	1	3.84	5.5769	12	0.5	0.991	1.871	1.871	1.1	1.35	1193.15	6.15	0.19	4.47	27.9
Ce	140.115	58	6	3	15	4	1	3	3.774	5.5387	12	0.5	0.99	1.819	1.818	1.12	1.1	1071.15	6.66	0.19	4.32	21.5
Pr	140.908	59	6	3	17	5	3	3	3.8	5.473	12	0.5	0.991	1.82	1.824	1.13	1.1	1204.15	6.77	0.19	3.7	28.8
Nd	144.242	60	6	3	19	6	4	3	3.822	5.525	12	0.5	0.992	1.813	1.818	1.14	1.2	1289.15	7	0.19	3.4	31.8
Sm	150.36	62	6	3	23	8	6	3	3.847	5.6437	12	0.5	0.99	1.793	1.85	1.17	1.2	1347.15	7.52	0.2	2.14	37.8
Eu	151.965	63	6	3	25	9	7	3	3.871	5.6704	14	0.571429	0.866	1.987	2.084	1.2	1.15	1095.15	5.24	0.18	1.86	14.7
Gd	157.25	64	6	3	27	10	7	3	4.034	6.1498	12	0.5	0.983	1.787	1.795	1.2	1.1	1586.15	7.9	0.23	4.14	37.9
Tb	158.925	65	6	3	29	11	5	3	3.976	5.8638	12	0.5	0.978	1.764	1.773	1.2	1.2	1638.15	8.23	0.18	4.05	38.7
Dy	162.5	66	6	3	31	12	4	3	3.963	5.9389	12	0.5	0.976	1.752	1.77	1.22	1.15	1685.15	8.55	0.17	3.04	40.5
Ho	164.93	67	6	3	33	13	3	3	3.994	6.0215	12	0.5	0.975	1.745	1.761	1.23	1.2	1747.15	8.8	0.16	3.14	40.2
Er	167.259	68	6	3	35	14	2	3	4.018	6.1077	12	0.5	0.974	1.734	1.748	1.24	1.2	1802.15	9.07	0.17	3.29	44.4
Tm	168.934	69	6	3	37	15	1	3	3.921	6.1843	12	0.5	0.974	1.726	1.743	1.25	1.2	1818.15	9.32	0.16	2.42	44.5
Yb	173.045	70	6	3	39	16	0	3	4.048	6.2542	12	1	1	1.939	1.933	1.1	1.1	1092.15	6.97	0.15	1.6	30.5
Lu	174.967	71	6	3	41	17	1	1	4.034	5.4259	12	0.5	0.979	1.718	1.738	1.27	1.2	1936.15	9.84	0.15	4.43	47.6
Hf	178.49	72	6	4	45	18	2	2	4.298	6.8251	12	0.5	0.978	1.5635	1.585	1.3	1.73	2500.15	13.3	0.14	6.44	109
Ta	180.948	73	6	5	48	19	3	3	4.593	7.5496	14	0.571429	0.866	1.43	1.457	1.5	1.94	3269.15	16.6	0.14	8.1	196
W	183.84	74	6	6	51	20	4	4	4.593	7.864	14	0.571429	0.866	1.364	1.394	2.36	1.79	3683.15	19.3	0.13	8.9	311
Re	186.207	75	6	7	54	21	1	5	4.564	7.8335	12	0.5	0.98	1.345	1.373	1.9	2.06	3453.15	21	0.13	8.03	334
Os	190.23	76	6	8	57	8	4	5	5.648	8.4382	12	0.5	0.978	1.337	1.35	2.2	1.85	3318.15	22.6	0.13	8.17	373
Ir	192.217	77	6	9	60	9	3	4	4.908	8.967	12	1	1	1.356	1.355	2.2	1.87	2683.15	22.4	0.13	6.94	371
Pt	195.084	78	6	10	63	10	1	3	4.883	8.9588	12	1	1	1.387	1.385	2.28	1.91	2045.15	21.4	0.13	5.84	276
Au	196.967	79	6	11	66	25	1	2	4.938	9.2255	12	1	1	1.435	1.439	2.54	1.19	1337.15	19.3	0.128	3.81	171
Tl	204.383	81	6	13	76	27	1	3	4.07	6.1082	12	0.5	0.986	1.663	1.712	1.62	1.69	576.15	11.9	0.13	1.88	28.5
Pb	207.2	82	6	14	81	28	2	4	4.426	7.4167	12	1	1	1.725	1.746	1.87	1.92	600.65	11.4	0.13	2.03	45.8
Bi	208.98	83	6	15	86	29	3	5	4.389	7.2855	6	0.5	0.871	1.53	1.7	2.02	2.14	544.15	9.75	0.12	2.18	31.5
Th	232.038	90	7	3	16	4	2	2	4.679	6.3067	12	1	1	1.798	1.795	1.3	1.3	2023.15	11.7	0.12	6.2	54
U	238.029	92	7	3	20	6	3	3	4.721	6.1941	12	0.166667	0.823	1.377	1.516	1.38	1.7	1405.15	19	0.12	5.55	97.9

Column header abbreviations (hover a header for the full key):

Header	Property key
El	symbol
AW	atomic_weight
Z	atomic_number
Per / Grp	period / group
Mend#	Mendeleev_number
Val e / Unp e	valencee_total / unpaired_electrons
IE	ionization_energy
CN	coordination_number
CIF r / Pauling r	CIF_radius / Pauling_radius_CN12
Pauling EN / MB EN	Pauling_EN / Martynov_Batsanov_EN
Tm (K)	melting_point_K
dens / Cp / Ecoh / B	density / specific_heat / cohesive_energy / bulk_modulus

What each property means

cifkit ships a 22-column subset of the larger Oliynyk elemental table (98 features in the dataset paper). Meanings below follow that paper’s Table 1 (property · origin · ML use) and the data-description text (Data in Brief 10.1016/j.dib.2024.110178). Use these columns as elemental descriptors for composition-based features (weighted averages, min/max over elements in a formula, etc.).

Property enum	Column key	What it is	Why it shows up in ML / materials work
AW	atomic_weight	Weighted arithmetic mean of relative isotopic masses	Mass-weighted composition; used in hardness / superhard-materials models
ATOMIC_NUMBER	atomic_number	Proton count Z; periodic-table position	Sums / averages of Z used in structure classification
PERIOD	period	Period (row) in the periodic table	Coarse electronic-shell / size trend
GROUP	group	Group (column) in the periodic table	Chemical-family encoding
MEND_NUM	Mendeleev_number	Alternative element order so similar elements sit near each other	Averages used for hardness-type predictions
VAL_TOTAL	valencee_total	Total valence-electron count (column spelling as shipped)	Electron-count features for Heusler / AB compounds
UNPARIED_E	unpaired_electrons	Number of unpaired valence electrons	Open-shell / magnetism-related electron bookkeeping
GILMAN	Gilman	Gilman valence-electron count (group number, with d-block exceptions)	Valence trends in mechanical / strength-related models
Z_EFF	Z_eff	Effective nuclear charge on outer electrons (shielding included)	Combines well with valence-electron counts
ION_ENERGY	ionization_energy	First ionization energy (remove one electron)	Electronic reactivity / bonding tendency
COORD_NUM	coordination_number	Characteristic coordination number stored for the element in this table	Local-packing / size context in solid-state featurization
RATIO_CLOSEST	ratio_closest	Size / packing ratio feature from the curated solid-state set	Geometry-related size descriptor for intermetallics
POLYHEDRON_DISTORT	polyhedron_distortion	Local packing distortion metric in the curated set	Distortion-sensitive structure features
CIF_RADIUS	CIF_radius	Element radius used with CIF-radius distance normalization (Å)	Size scale aligned with CIF geometry analysis in cifkit
PAULING_RADIUS_CN12	Pauling_radius_CN12	Pauling metallic radius for CN = 12	Metallic size scale for structure / packing models
PAULING_EN	Pauling_EN	Pauling electronegativity	EN differences place bonds on the covalent-ionic spectrum
MARTYNOV_BATSANOV_EN	Martynov_Batsanov_EN	Martynov-Batsanov electronegativity	Alternate EN scale for composition features
MELTING_POINT_K	melting_point_K	Elemental melting point (K)	Thermodynamic / cohesion-related bulk trend
DENSITY	density	Elemental bulk density	Mass/volume bulk property
SPECIFIC_HEAT	specific_heat	Specific heat capacity	Thermal bulk property
COHESIVE_ENERGY	cohesive_energy	Energy to separate solid into free atoms	Often strong when data are consistently sourced
BULK_MODULUS	bulk_modulus	Resistance to uniform compression	Mechanical bulk property; frequently useful with cohesive energy

The full 98-feature Excel (more EN scales, radii, DFT, nuclear, HHI cost, …) is described in the same paper and hosted on Mendeley Data: 10.17632/bt6gv5z6yv. cifkit’s OLED table is the portable 22-column subset used for day-to-day composition featurization in this package.

Load in Python

pip install cifkit

from cifkit.sources.oliynyk import Oliynyk, Property

oled = Oliynyk()  # OLED = Oliynyk elemental data
print(len(oled.elements), "elements")
print(oled.elements)

# Exact Property enum → column key (use these names as written)
for prop in Property:
    print(f"{prop.name:22} {prop.value}")

print(oled.db["Si"][Property.AW], oled.db["Si"][Property.PAULING_EN])
for prop in Property:
    print(prop.value, oled.db["Si"][prop])

76 elements
['Li', 'Be', 'B', …, 'Th', 'U']

AW                     atomic_weight
ATOMIC_NUMBER          atomic_number
PERIOD                 period
GROUP                  group
MEND_NUM               Mendeleev_number
VAL_TOTAL              valencee_total
UNPARIED_E             unpaired_electrons
GILMAN                 Gilman
Z_EFF                  Z_eff
ION_ENERGY             ionization_energy
COORD_NUM              coordination_number
RATIO_CLOSEST          ratio_closest
POLYHEDRON_DISTORT     polyhedron_distortion
CIF_RADIUS             CIF_radius
PAULING_RADIUS_CN12    Pauling_radius_CN12
PAULING_EN             Pauling_EN
MARTYNOV_BATSANOV_EN   Martynov_Batsanov_EN
MELTING_POINT_K        melting_point_K
DENSITY                density
SPECIFIC_HEAT          specific_heat
COHESIVE_ENERGY        cohesive_energy
BULK_MODULUS           bulk_modulus

28.0855 1.9
atomic_weight 28.0855
…
bulk_modulus 98.0

Canonical Property list (exact names): AW, ATOMIC_NUMBER, PERIOD, GROUP, MEND_NUM, VAL_TOTAL, UNPARIED_E, GILMAN, Z_EFF, ION_ENERGY, COORD_NUM, RATIO_CLOSEST, POLYHEDRON_DISTORT, CIF_RADIUS, PAULING_RADIUS_CN12, PAULING_EN, MARTYNOV_BATSANOV_EN, MELTING_POINT_K, DENSITY, SPECIFIC_HEAT, COHESIVE_ENERGY, BULK_MODULUS. Prefer Property.AW over free-form strings. Note UNPARIED_E and column valencee_total are spelled as in the package.

Export (pair the CSV with a citation note in your repo/paper):

from cifkit.sources.oliynyk import Oliynyk

Oliynyk().to_csv("oled.csv")
df = Oliynyk().to_dataframe()  # (76, 23)
# When sharing oled.csv, also keep the dataset DOI:
# https://doi.org/10.1016/j.dib.2024.110178  (Lee et al., Data in Brief 2024)
# Software that loads it: https://doi.org/10.21105/joss.07205  (cifkit JOSS)

Formula → feature vector (ML)

Stoichiometry-weighted mean of every OLED property for a composition:

from cifkit.parsers.formula import Formula
from cifkit.sources.oliynyk import Oliynyk, Property

oled = Oliynyk()
parsed = Formula("NdSi2").parsed_formula  # [('Nd', 1.0), ('Si', 2.0)]
total = sum(c for _, c in parsed)
features = {
    prop.value: sum(oled.db[el][prop] * c for el, c in parsed) / total
    for prop in Property
}
print(features["atomic_weight"], features["Pauling_EN"])

66.80433333333333 1.6466666666666665

Per-formula helpers

from cifkit.sources.oliynyk import Oliynyk, Property

oled = Oliynyk()
print(oled.get_property_data_for_formula("NdSi2", Property.AW))
print(oled.is_formula_supported("LiFePO4"))
supported, unsupported = oled.get_supported_formulas(["FeH", "NdSi2", "UO2"])
print(supported, unsupported)

{'Nd': 144.242, 'Si': 28.0855}
True
['NdSi2', 'UO2'] ['FeH']

API: Oliynyk / Property · llms.txt

Research that used OLED

• Copper Gallium Aluminum mixed metal oxides as alternative catalyst candidates for efficient conversion of carbon dioxide to methanol and dimethyl ether (ACS Catal.)

• Design and implementation of sintered NdFeB performance prediction system based on machine learning (ISRIMT 2024)

• Multi-objective optimization of material properties for enhanced battery performance using artificial intelligence (Expert Syst. Appl.)

• Machine learning based investigation of atomic packing effects: chemical pressures at the extremes of intermetallic complexity (JACS)

• Machine learning predictions of thermopower for thermoelectric material screening (ACS Appl. Energy Mater.)

• CALPHAD-based Bayesian optimization to accelerate alloy discovery for high-temperature applications (J. Mater. Res.)

• Machine learning assisted discovery of Cr³⁺-based near-infrared phosphors (Chem. Mater.)

• Thermoelectric material performance (zT) predictions with machine learning (ACS Appl. Mater. Interfaces)

• Explainable recommendation engines to predict complex intermetallics: synthesis and characterization of Gd₁₀RuCd₃, a neutron absorption material (JACS)

• A physics-regularized machine learning approach for predicting time-temperature-transformation curves in alloys: application to uranium-based alloys (Research Square)

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Notes (table source, citation)

• The full HTML/CSV table on this page is the OLED elemental dataset (Oliynyk property columns), not values parsed from a .cif. Dataset paper: Lee et al., Data in Brief 53, 110178 (2024) (10.1016/j.dib.2024.110178).

• If the table was useful, consider citing that paper (and cifkit if you also used CIF geometry). Related AB-stacking prototypes: Selvaratnam et al., Data in Brief 63, 112138 (2025) (ScienceDirect).

• BibTeX: CITATION.txt · full list on the home page.

@article{Lee2024OLED,
  author  = {Lee, Sangjoon and Chen, C. and Garcia, G. and Oliynyk, Anton},
  title   = {Machine learning descriptors in materials chemistry used in
             multiple experimentally validated studies: Oliynyk elemental
             property dataset},
  journal = {Data in Brief},
  year    = {2024},
  volume  = {53},
  pages   = {110178},
  doi     = {10.1016/j.dib.2024.110178}
}