Datasets:
xpanceo-team
/
all-generated

Dataset card Data Studio Files
xet
 Community
1
material_id
string
source
string
model
string
condition
dict
formula
string
reduced_formula
string
chemical_system
string
spacegroup
string
spacegroup_number
int64
relaxation_energy_mattersim
float64
mace_dn
float64
mace_k_diag_avg
float64
cluster_id
int64
unique_elements
list
structure_mattersim
string
energy_above_hull
float64
is_stable
bool
is_unique
bool
is_novel
bool
S.U.N.
bool
matches
list
self_matches
list
cd-251023-1a071be563c74c3c942310f9826c74fe
crystal-diffusers
xpanceo-team/mattergen-dn-k_1064-v2
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Be1 B6 O3 F2
BeB6O3F2
B-Be-F-O
P1
1
-69.048035
0.051456
0.923392
6
[ "B", "Be", "F", "O" ]
{"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.638698742030635,0.0,-0.40307032373583607],[-1.5649003205406682,2.196894595434066,-0.07109141713628468],[0.0,0.0,21.11306083]],"pbc":[true,true,true],"a":3.66095537,"b":2.69820549,"c":21.11306083,"alpha":91.50978478,"beta":96....
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cd-251023-6606ae5023b647c68c9c26c2e73f2e99
crystal-diffusers
xpanceo-team/mattergen-dn-k_1064-v2
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Be1 B1 O2
BeBO2
B-Be-O
Cm
8
-28.203262
0.559986
0.668883
0
[ "B", "Be", "O" ]
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cd-251023-a774beb46f2f4c7eb666543fcafb7f8f
crystal-diffusers
xpanceo-team/mattergen-dn-k_1064-v2
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Be2 Nb1 B10 F7
Be2NbB10F7
B-Be-F-Nb
P1
1
-106.923431
0.265309
0.208683
6
[ "B", "Be", "F", "Nb" ]
{"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[23.641781228362948,0.0,-9.227709054229422],[-10.697229066678979,46.11043436355541,-9.534191392451817],[0.0,0.0,61.22193764]],"pbc":[true,true,true],"a":25.37881861,"b":48.28564665,"c":61.22193764,"alpha":101.38811198,"beta":111...
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cd-251023-b72ab8fb901a48169a84dc760e40361c
crystal-diffusers
xpanceo-team/mattergen-dn-k_1064-v2
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B5 F1
B5F
B-F
P1
1
-31.53879
0.382094
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[ "B", "F" ]
{"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[1.5313142232397552,0.0,-0.804313513600617],[-16.88410889129385,51.31538714179068,-25.880913622914903],[0.0,0.0,5.77172129]],"pbc":[true,true,true],"a":1.72969462,"b":59.90128363,"c":5.77172129,"alpha":115.59832702,"beta":117.71...
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cd-251023-a90e08e971f2434584429e49365b4d26
crystal-diffusers
xpanceo-team/mattergen-dn-k_1064-v2
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B6 O1 F5
B6OF5
B-F-O
P1
1
-68.047127
0.005738
0.318125
6
[ "B", "F", "O" ]
{"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[2.705534241650357,0.0,-0.45727770869768375],[-1.3152017287145734,2.4262314626657076,1.0329449482102726],[0.0,0.0,23.37352888]],"pbc":[true,true,true],"a":2.74390569,"b":2.9467490499999998,"c":23.37352888,"alpha":69.47982824,"be...
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cd-251023-bfe6e8dbade34c2e8ed9238913a8fc5e
crystal-diffusers
xpanceo-team/mattergen-dn-k_1064-v2
{ "chemical_system": null, "dft_band_gap": null, "dn": 1, "energy_above_hull": null, "k_1064": -0.1, "k_1500": null, "space_group": null }
Be2 B5 F7
Be2B5F7
B-Be-F
P1
1
-56.962807
0.372903
0.200349
6
[ "B", "Be", "F" ]
{"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[11.38495581258113,0.0,3.967287872247821],[17.11805563415622,6.790226577938264,3.9285679032233563],[0.0,0.0,50.82902358]],"pbc":[true,true,true],"a":12.056392160000001,"b":18.829993399999996,"c":50.82902358,"alpha":77.95771465,"...
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cd-251023-43dd15f5e4834cfaaa85ed5c04b2edc8
crystal-diffusers
xpanceo-team/mattergen-dn-k_1064-v2
{ "chemical_system": null, "dft_band_gap": null, "dn": 1, "energy_above_hull": null, "k_1064": -0.1, "k_1500": null, "space_group": null }
B2 O1 F3
B2OF3
B-F-O
P1
1
-36.446991
0.088992
0.006265
4
[ "B", "F", "O" ]
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cd-251023-05a3f65cfb9447f19fa15ee3e07ad133
crystal-diffusers
xpanceo-team/mattergen-dn-k_1064-v2
{ "chemical_system": null, "dft_band_gap": null, "dn": 1, "energy_above_hull": null, "k_1064": -0.1, "k_1500": null, "space_group": null }
B1 F3
BF3
B-F
Cm
8
-23.36799
0.052341
0.00085
4
[ "B", "F" ]
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[ 2020 ]
cd-251023-3b348f4a14654e7fb79cc2cfecd798f9
crystal-diffusers
xpanceo-team/mattergen-dn-k_1064-v2
{ "chemical_system": null, "dft_band_gap": null, "dn": 1, "energy_above_hull": null, "k_1064": -0.1, "k_1500": null, "space_group": null }
Be2 B5 F5
Be2B5F5
B-Be-F
P1
1
-59.423717
0.175208
0.057325
6
[ "B", "Be", "F" ]
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cd-251023-ecfa87f53a94473b8c2b937cf8b66fdc
crystal-diffusers
xpanceo-team/mattergen-dn-k_1064-v2
{ "chemical_system": null, "dft_band_gap": null, "dn": 1, "energy_above_hull": null, "k_1064": -0.1, "k_1500": null, "space_group": null }
B1 O1 F1
BOF
B-F-O
P1
1
-21.065399
0.076104
0.001558
4
[ "B", "F", "O" ]
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cd-251023-aca202022916445ebaef9b02fa84fcc7
crystal-diffusers
xpanceo-team/mattergen-dn-k_1064-v2
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B16 F3
B16F3
B-F
P1
1
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0.160512
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cd-251023-75def04c18ff40e28c6b742ced747ed5
crystal-diffusers
xpanceo-team/mattergen-dn-k_1064-v2
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B5 F1
B5F
B-F
Cm
8
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0.189358
0.223906
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cd-251023-d54e894817d8452490a15d22e6ca831e
crystal-diffusers
xpanceo-team/mattergen-dn-k_1064-v2
{ "chemical_system": null, "dft_band_gap": null, "dn": 1, "energy_above_hull": null, "k_1064": -0.1, "k_1500": null, "space_group": null }
B3 F1
B3F
B-F
P1
1
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cd-251023-d0b695d8b82b4d9ab50b084828d3d7fe
crystal-diffusers
xpanceo-team/mattergen-dn-k_1064-v2
{ "chemical_system": null, "dft_band_gap": null, "dn": 1, "energy_above_hull": null, "k_1064": -0.1, "k_1500": null, "space_group": null }
O2 F2
OF
F-O
P-1
2
-13.745755
0.520402
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cd-251023-7c443c7a35cf40898ea02d5f15ece2e6
crystal-diffusers
xpanceo-team/mattergen-dn-k_1064-v2
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Nb1 B2 O3 F2
NbB2O3F2
B-F-Nb-O
Cm
8
-56.802944
0.328088
0.022247
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cd-251023-801aacd8e50f4077bdd211853e2cf1eb
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B3 O1
B3O
B-O
P1
1
-25.983919
0.070394
1.096768
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cd-251023-a157a5b0cbf04d7c9e9150ff0dfd05e3
crystal-diffusers
xpanceo-team/mattergen-dn-k_1064-v2
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Be1 B7 F4
BeB7F4
B-Be-F
P1
1
-64.193916
0.163874
0.970717
6
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cd-251023-b7b1955daa3b4b69823b0afa44895a71
crystal-diffusers
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B2 O2 F1
B2O2F
B-F-O
P1
1
-34.35997
0.199953
0.045787
4
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cd-251023-e3f843d97a86453cbeefa48be1789b79
crystal-diffusers
xpanceo-team/mattergen-dn-k_1064-v2
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Be1 B5 F4
BeB5F4
B-Be-F
P1
1
-51.447567
0.148889
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cd-251023-acfb35f0071d4270b5e97b51277f0941
crystal-diffusers
xpanceo-team/mattergen-dn-k_1064-v2
{ "chemical_system": null, "dft_band_gap": null, "dn": 1, "energy_above_hull": null, "k_1064": -0.1, "k_1500": null, "space_group": null }
B1 F3
BF3
B-F
Cm
8
-23.384541
0.041317
0.001307
4
[ "B", "F" ]
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[ 2020 ]
cd-251023-694bf6d4c94f47a38a644b55f932a45a
crystal-diffusers
xpanceo-team/mattergen-dn-k_1064-v2
{ "chemical_system": null, "dft_band_gap": null, "dn": 1, "energy_above_hull": null, "k_1064": -0.1, "k_1500": null, "space_group": null }
Be2 B3 O1 F4
Be2B3OF4
B-Be-F-O
Cm
8
-52.215355
0.200024
0.235023
6
[ "B", "Be", "F", "O" ]
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1.177151
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true
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[]
cd-251023-7d7dc53131434747a13d3b8f6cfae5a6
crystal-diffusers
xpanceo-team/mattergen-dn-k_1064-v2
{ "chemical_system": null, "dft_band_gap": null, "dn": 1, "energy_above_hull": null, "k_1064": -0.1, "k_1500": null, "space_group": null }
Be1 B8 O6 F3
BeB8(O2F)3
B-Be-F-O
P1
1
-115.334763
0.009419
0.227584
6
[ "B", "Be", "F", "O" ]
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[]
cd-251023-16c5c5a0f8d348b6a5335f689bd3da6d
crystal-diffusers
xpanceo-team/mattergen-dn-k_1064-v2
{ "chemical_system": null, "dft_band_gap": null, "dn": 1, "energy_above_hull": null, "k_1064": -0.1, "k_1500": null, "space_group": null }
Be2 B3 O4 F3
Be2B3O4F3
B-Be-F-O
P1
1
-80.620293
0.169455
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cd-251023-eee518e1d8eb4aecae60b0a724857c5c
crystal-diffusers
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B8 F10
B4F5
B-F
P1
1
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cd-251023-5b0c18293dbf461b8a5ffcb84f1365ed
crystal-diffusers
xpanceo-team/mattergen-dn-k_1064-v2
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Be2 B3 O4 F1
Be2B3O4F
B-Be-F-O
P1
1
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0.05856
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cd-251023-5b18cfde6a854150b3365067d12b5614
crystal-diffusers
xpanceo-team/mattergen-dn-k_1064-v2
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Be1 B8 O5 F4
BeB8O5F4
B-Be-F-O
P1
1
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cd-251023-83d1246b8f2f42d393004250a7575e2f
crystal-diffusers
xpanceo-team/mattergen-dn-k_1064-v2
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B5 F5
BF
B-F
P1
1
-53.153446
0.206322
-0.007935
6
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cd-251023-cf074456b8b647899bc00123aca3f25c
crystal-diffusers
xpanceo-team/mattergen-dn-k_1064-v2
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Be1 B7 F2
BeB7F2
B-Be-F
P1
1
-46.763565
0.337323
0.195438
6
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cd-251023-07cfefc1ed0243ac88f27e2a5a42cf94
crystal-diffusers
xpanceo-team/mattergen-dn-k_1064-v2
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Be1 O1 F2
BeOF2
Be-F-O
P1
1
-18.891624
0.200829
0.187214
6
[ "Be", "F", "O" ]
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cd-251023-031add48400941eebc5bb44176207dd3
crystal-diffusers
xpanceo-team/mattergen-dn-k_1064-v2
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B6 O3 F3
B2OF
B-F-O
P1
1
-72.808075
0.003697
0.380779
6
[ "B", "F", "O" ]
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cd-251023-a9935aebf31b4e70b9d4cb66f7958d33
crystal-diffusers
xpanceo-team/mattergen-dn-k_1064-v2
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B8 O4 F3
B8O4F3
B-F-O
P1
1
-94.880379
0.02052
0.045241
6
[ "B", "F", "O" ]
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cd-251023-0527b1c1c99a4ff59b88bb7890023624
crystal-diffusers
xpanceo-team/mattergen-dn-k_1064-v2
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B3 O2 F4
B3(OF2)2
B-F-O
P1
1
-45.555679
0.169159
0.095987
6
[ "B", "F", "O" ]
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