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-251023-5f41f93b23624dd699850bb79cfee070
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
P1
1
-23.379869
0.047759
0.001096
4
[ "B", "F" ]
{"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.650289601577127,0.0,-0.9572301278023453],[0.37357076430962166,3.856705910451951,-1.6709497541852278],[0.0,0.0,4.95067235]],"pbc":[true,true,true],"a":3.77371219,"b":4.21969296,"c":4.95067235,"alpha":113.32763659999999,"beta":...
0.016689
true
false
true
false
[]
[ 2020 ]
cd-251023-3d3326a6a76b48e797bd5e3b393f312f
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 B7 O2 F1
BeB7O2F
B-Be-F-O
P1
1
-70.868355
0.097185
0.347664
6
[ "B", "Be", "F", "O" ]
{"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[2.24914518231441,0.0,-1.1987962416365372],[-0.18619734336461363,2.0193668917305905,2.357749171227147],[0.0,0.0,21.21660239]],"pbc":[true,true,true],"a":2.54867936,"b":3.1099024500000003,"c":21.21660239,"alpha":40.69928402000001...
0.572695
false
true
true
false
[]
[]
cd-251023-c976b238c6f6474fbad3df5fe5a53334
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 }
B4 F4
BF
B-F
P1
1
-43.720074
0.161343
0.018961
6
[ "B", "F" ]
{"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[2.4398992774644563,0.0,1.4403837190453543],[-1.5688928682661734,3.840051045143113,-0.12910387697228295],[0.0,0.0,15.13376373]],"pbc":[true,true,true],"a":2.83333968,"b":4.150190920000001,"c":15.13376373,"alpha":91.7826410800000...
0.668185
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true
false
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[]
cd-251023-e153ac360cde4d6093cb4bbcd4cbd3dc
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 B4 O1 F2
BeB4OF2
B-Be-F-O
Cm
8
-44.698414
0.109747
0.942782
6
[ "B", "Be", "F", "O" ]
{"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[2.266324518681452,0.0,-0.7701653992069238],[0.5221928245271293,2.4529971266384574,1.554520376730223],[0.0,0.0,57.0962527]],"pbc":[true,true,true],"a":2.39361266,"b":2.95066329,"c":57.0962527,"alpha":58.20796760000001,"beta":108...
1.107376
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[]
cd-251023-68ec2fb8142f49f4a7d8c6cb19a672e2
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 B4 F2
BeB2F
B-Be-F
Cm
8
-41.306843
0.153437
1.133521
6
[ "B", "Be", "F" ]
{"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[1.9418970945469833,0.0,-1.048971466067411],[-0.6517593115010821,2.478272156072861,-1.2069780518543056],[0.0,0.0,57.21380624]],"pbc":[true,true,true],"a":2.20710341,"b":2.8325640500000007,"c":57.21380624,"alpha":115.220813010000...
0.811334
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[]
cd-251023-870cf1c44d4a4b22b9217350610868d5
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 }
Nb1 B2 O2 F3
NbB2O2F3
B-F-Nb-O
P1
1
-48.741562
0.166744
0.97257
6
[ "B", "F", "Nb", "O" ]
{"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[2.580015842967855,0.0,0.0017255446925636127],[-1.2915564531979509,2.988873225492161,-0.042539762492227975],[0.0,0.0,14.76967551]],"pbc":[true,true,true],"a":2.58001642,"b":3.25626947,"c":14.76967551,"alpha":90.74853086,"beta":8...
1.229282
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true
true
false
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[]
cd-251023-9b5f6fac7b21421896f30e4737717d52
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 }
Be3 B5 O1 F3
Be3B5OF3
B-Be-F-O
P1
1
-57.165562
0.119164
0.344474
6
[ "B", "Be", "F", "O" ]
{"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[21.86786293271975,0.0,6.299653004336031],[3.523910203502339,0.5937006212173879,4.574627391047468],[0.0,0.0,105.42255093]],"pbc":[true,true,true],"a":22.757175949999997,"b":5.80496678,"c":105.42255093,"alpha":37.99597354,"beta":...
1.522721
false
true
true
false
[]
[]
cd-251023-6025c22a51ee447ab571f88269577058
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
P1
1
-23.362934
0.050094
0.000897
4
[ "B", "F" ]
{"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.6517100820685306,0.0,0.5465167089555569],[-1.041985025929266,4.241768177926886,-2.0419278382572608],[0.0,0.0,4.66054746]],"pbc":[true,true,true],"a":3.69237959,"b":4.821597180000001,"c":4.66054746,"alpha":115.05551162,"beta":...
0.020923
true
false
true
false
[]
[ 2020 ]
cd-251023-308fa26680d440e9bdf9b3bf96714d3a
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 B1 O1 F5
BeBOF5
B-Be-F-O
P1
1
-40.399048
0.257361
0.066722
4
[ "B", "Be", "F", "O" ]
{"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[35.263107321548,0.0,-26.22311135095308],[-10.802785374766113,0.9745115636352613,-23.28030466647758],[0.0,0.0,26.61270265]],"pbc":[true,true,true],"a":43.94471876,"b":25.68311566,"c":26.61270265,"alpha":155.01846571000002,"beta"...
0.663588
false
true
true
false
[]
[]
cd-251023-d6c327b034d041fba077da002964981f
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 B1 O2 F2
BeB(OF)2
B-Be-F-O
P1
1
-37.380322
0.329598
0.004932
0
[ "B", "Be", "F", "O" ]
{"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.79357437129822,0.0,-0.10777754078371755],[0.04450399139210713,4.500471106818269,1.7647786745592828],[0.0,0.0,4.84183218]],"pbc":[true,true,true],"a":4.794785840000001,"b":4.83432152,"c":4.84183218,"alpha":68.58921792,"beta":9...
0.409088
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true
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[]
cd-251023-d2e9bd0b024645cd845e2d88b9736ea1
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 }
Nb1 B4 O5 F1
NbB4O5F
B-F-Nb-O
P1
1
-76.803963
0.20968
0.560704
6
[ "B", "F", "Nb", "O" ]
{"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[2.916634273220049,0.0,-0.2998121740831448],[-1.4846458671740892,3.576786806210903,-0.03972283004187839],[0.0,0.0,16.18391748]],"pbc":[true,true,true],"a":2.93200321,"b":3.8728742699999996,"c":16.18391748,"alpha":90.58767475,"be...
1.021116
false
true
true
false
[]
[]
cd-251023-e09df7bbda3b4cb0bce4592a6c5a9611
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 B2 O1 F6
BeB2OF6
B-Be-F-O
P1
1
-60.648098
0.024125
-0.000866
4
[ "B", "Be", "F", "O" ]
{"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[9.364436146437937,0.0,4.5535222889427835],[-6.572034623830393,0.5853131890935692,2.0395636132804364],[0.0,0.0,28.40441135]],"pbc":[true,true,true],"a":10.41283965,"b":6.90608792,"c":28.40441135,"alpha":72.82277174,"beta":64.068...
0.128297
false
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[]
cd-251023-65cf539666e84d71b0ab8b88974356cf
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 F3
BeF3
Be-F
Pm
6
-18.140545
0.590052
0.349854
8
[ "Be", "F" ]
{"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[2.585957583181533,0.0,0.020401611565953673],[-0.12623536091999832,5.49597727566923,-2.5245238325736805],[0.0,0.0,5.9032029]],"pbc":[true,true,true],"a":2.58603806,"b":6.049373699999999,"c":5.9032029,"alpha":114.6654948,"beta":8...
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[ 7383 ]
cd-251023-0e7613c8f4f44e33b9d2b78c5a67a577
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 B5 F6
BeB5F6
B-Be-F
P1
1
-65.387535
0.1002
0.08529
6
[ "B", "Be", "F" ]
{"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[2.5108048857366114,0.0,0.6005251107891612],[3.111631637315373,2.4440456358712397,-5.236090191567453],[0.0,0.0,31.13258661]],"pbc":[true,true,true],"a":2.58162189,"b":6.5629453,"c":31.13258661,"alpha":142.92302525,"beta":76.5488...
0.637567
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true
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[]
cd-251023-3a311f8a6efa4b29892f202ae8a4c8ab
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 }
Nb1 B2 O4 F3
NbB2O4F3
B-F-Nb-O
P1
1
-72.546654
0.230908
-0.023842
0
[ "B", "F", "Nb", "O" ]
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[]
cd-251023-4996e78997614b8fa5d3716513531aa0
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 O2 F1
Be2O2F
Be-F-O
P1
1
-28.93644
0.255772
0.001139
0
[ "Be", "F", "O" ]
{"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.970158361492448,0.0,-0.8060282498946036],[0.16396615793737757,4.59423708879086,1.1464090140063654],[0.0,0.0,5.60426189]],"pbc":[true,true,true],"a":5.03509242,"b":4.737948179999999,"c":5.60426189,"alpha":75.99756208,"beta":99...
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[]
cd-251023-4dab1f5f0fad410dbf9b88761a2a7283
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 F1
Be2B3O4F
B-Be-F-O
P1
1
-65.257813
-0.012728
0.24025
6
[ "B", "Be", "F", "O" ]
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[]
cd-251023-868da41638744f648e0eae1fa9bc19a8
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 }
Na1 B5 O3 F1
NaB5O3F
B-F-Na-O
P1
1
-61.217953
-0.025916
0.147469
6
[ "B", "F", "Na", "O" ]
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[]
cd-251023-20e60508381c40b4aae90288d59ddd53
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 }
Nb1 F3
NbF3
F-Nb
Cmmm
65
-25.798004
0.372576
-0.004875
0
[ "F", "Nb" ]
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cd-251023-478ea587cad84afdb41e945d211d2220
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 }
B4 F10
B2F5
B-F
P1
1
-76.016586
0.066575
0.002811
4
[ "B", "F" ]
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0.470692
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[]
cd-251023-066f0127b9094111ad6ea1072cedb550
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 }
Nb1 B1 O2 F4
NbB(OF2)2
B-F-Nb-O
Cm
8
-55.905067
0.248898
-0.036668
0
[ "B", "F", "Nb", "O" ]
{"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.18053468484621,0.0,-3.47728171926679],[-0.2121322103525664,4.87899459383011,-0.34864447514776503],[0.0,0.0,5.57896334]],"pbc":[true,true,true],"a":6.23934514,"b":4.89603322,"c":5.57896334,"alpha":94.08346451,"beta":123.870326...
0.063035
true
false
true
false
[]
[ 2001 ]
cd-251023-0bea99c726cf4697ab221190aec737b0
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 }
B6 F4
B3F2
B-F
P1
1
-53.568645
0.154227
0.052698
6
[ "B", "F" ]
{"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[26.784215244070843,0.0,-11.881272571093383],[-22.295354415297822,22.769182191249897,-26.25177566546451],[0.0,0.0,9.94747066]],"pbc":[true,true,true],"a":29.30117445,"b":41.28770049,"c":9.94747066,"alpha":129.48124232,"beta":113...
0.884945
false
true
true
false
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[]
cd-251023-e3c85b9474104b4dad9a94d7d5d2e59e
crystal-diffusers
xpanceo-team/mattergen-dn-k_1064-v2
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BF3
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Be2 B6 F6
BeB3F3
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Be1 B3 F8
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B-F-Nb-O
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B-F-O
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Be3B8F8
B-Be-F
P1
1
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B-Be-F-O
P1
1
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B8 O1 F3
B8OF3
B-F-O
P1
1
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B1 F3
BF3
B-F
Fmm2
42
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crystal-diffusers
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HfOF2
F-Hf-O
P2/m
10
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B3 O1 F8
B3OF8
B-F-O
P1
1
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B4OF
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BeB4(OF3)2
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Be3B12OF4
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cd-251023-bcc1ce2142574329ae67d8b26d01ca43
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BeB7OF3
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Be(B2O)3
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Be3BO3F
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Cm
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KB4O5F2
B-F-K-O
P1
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NaBOF
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Pm
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BeB5F3
B-Be-F
Cm
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BOF
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Be2B4OF3
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BeB9(O3F2)2
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B-Be-F
P1
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