builder_meta dict | nsites int64 1 243 | elements listlengths 1 8 | nelements int64 1 8 | composition unknown | composition_reduced unknown | formula_pretty stringlengths 1 25 | formula_anonymous stringlengths 1 17 | chemsys stringlengths 1 20 | volume float64 5.61 142k | density float64 0 26.6 | density_atomic float64 4.08 28.9k | symmetry dict | structure dict | energy float64 -5,625.97 -0 | forces listlengths 1 243 | stress listlengths 6 6 | matpes_id stringlengths 4 27 | bandgap float64 0 19.5 | functional stringclasses 2
values | formation_energy_per_atom float64 -4.58 9.08 ⌀ | cohesive_energy_per_atom float64 -13.74 3.65 | abs_forces listlengths 1 243 | bader_charges listlengths 1 243 ⌀ | bader_magmoms listlengths 1 243 ⌀ | provenance dict | cm5_partial_charges listlengths 1 243 ⌀ | ddec6 dict |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
{
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} | 5 | [
"O",
"Sc",
"V"
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"V": 1,
"O": 3
} | {
"Sc": 1,
"V": 1,
"O": 3
} | ScVO3 | ABC3 | O-Sc-V | 60.301628 | 3.962485 | 12.060326 | {
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"dipoles": [
[
0... |
{
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} | 4 | [
"C",
"N",
"U",
"Zr"
] | 4 | {
"Zr": 1,
"U": 1,
"C": 1,
"N": 1
} | {
"Zr": 1,
"U": 1,
"C": 1,
"N": 1
} | ZrUCN | ABCD | C-N-U-Zr | 54.298189 | 10.864823 | 13.574547 | {
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"symbol": "P1",
"number": 1,
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"symprec": 0.1,
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} | {
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} | [
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"dipoles": [
[
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... |
{
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} | 18 | [
"Fe",
"Li",
"Mn",
"O"
] | 4 | {
"Li": 3,
"Mn": 3,
"Fe": 2,
"O": 10
} | {
"Li": 3,
"Mn": 3,
"Fe": 2,
"O": 10
} | Li3Mn3(FeO5)2 | A2B3C3D10 | Fe-Li-Mn-O | 188.430448 | 4.030132 | 10.468358 | {
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"symbol": "P-1",
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"symprec": 0.1,
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[
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],
"pbc": [
... | -175.339078 | [
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} | [
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0.39... |
{
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} | 3 | [
"Cu",
"Mg",
"S"
] | 3 | {
"Mg": 1,
"Cu": 1,
"S": 1
} | {
"Mg": 1,
"Cu": 1,
"S": 1
} | MgCuS | ABC | Cu-Mg-S | 62.145384 | 3.204183 | 20.715128 | {
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"number": 1,
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] | matpes-20240214_2210612_62 | 0 | r2SCAN | null | -3.044806 | [
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} | [
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[
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{
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} | 5 | [
"Cu",
"N",
"Zn"
] | 3 | {
"Zn": 1,
"Cu": 2,
"N": 2
} | {
"Zn": 1,
"Cu": 2,
"N": 2
} | Zn(CuN)2 | AB2C2 | Cu-N-Zn | 60.875963 | 6.015063 | 12.175193 | {
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... | -45.831673 | [
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0.01... |
{
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} | 20 | [
"C",
"La",
"Lu"
] | 3 | {
"La": 4,
"Lu": 4,
"C": 12
} | {
"La": 1,
"Lu": 1,
"C": 3
} | LaLuC3 | ABC3 | C-La-Lu | 359.266391 | 6.469074 | 17.96332 | {
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"symbol": "P1",
"number": 1,
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"symprec": 0.1,
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} | 19 | [
"Gd",
"Zn"
] | 2 | {
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"Zn": 17
} | {
"Gd": 2,
"Zn": 17
} | Gd2Zn17 | A2B17 | Gd-Zn | 296.529537 | 7.98801 | 15.606818 | {
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"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
-0.020446,
-0.018703,
-0.000993,
0.040142
] | {
"partial_charges": [
0.422192,
0.421173,
0.384777,
-1.228141
],
"bond_order_sums": [
2.479105,
2.462372,
2.338661,
3.229095
],
"spin_moments": [
7.385398,
7.387634,
7.488418,
-3.280711
],
"dipoles": [
[
-0.007842,
-0.020102,
-0.002618... |
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