Dataset Viewer
id
string | hash
string | last_modified
timestamp[ns] | dataset_ids
sequence | chemical_formula_hill
string | chemical_formula_reduced
string | chemical_formula_anonymous
string | elements
sequence | elements_ratios
sequence | atomic_numbers
sequence | nsites
int32 | nelements
int32 | nperiodic_dimensions
int32 | cell
sequence | dimension_types
sequence | pbc
sequence | names
sequence | labels
sequence | metadata_id
string | metadata_path
string | metadata_size
int32 | structure_hash
string | positions
sequence |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
CO_1139811568252612186958706 | 11398115682526121869587066647059894479692244051208779997884841716491132042086083040101495593642592877175775060739599521682685024618445251416298160029836351 | 2025-05-18T21:14:11 | null | C6 | C | A | [
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1
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"carbon_x_0"
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CO_6414831407946287404908310 | 6414831407946287404908310508028674970717011321061170352655110562288064954017520501671404678778780597560892678373547463686749008130120636150320408169199879 | 2025-05-18T21:14:11 | null | C6 | C | A | [
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"carbon_x_1"
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CO_1324730449544483153852226 | 13247304495444831538522260199134303357793252329155757024538373591068213738936012470570497545675032464514058880994418824713434524682992346079088154114866743 | 2025-05-18T21:14:11 | null | C6 | C | A | [
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1
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true,
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"carbon_x_2"
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CO_1298176029385096837095186 | 12981760293850968370951862447490413410340016815602156779197003888989900405690499106563652958511374923498389257479657886262433326872233568740638486245293885 | 2025-05-18T21:14:11 | null | C6 | C | A | [
"C"
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1
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true
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"carbon_x_3"
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CO_6118189164915918293513779 | 6118189164915918293513779486647943766073244907240012793751672586502087323639804466329501078545454648879597322622132925590405191497388768448045667680215066 | 2025-05-18T21:14:11 | null | C6 | C | A | [
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1
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true
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"carbon_x_4"
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CO_1119072339509772459639216 | 1119072339509772459639216599484115993542983197757138287534484750989658970634330203399833471073921412678859830768747223313018275401232167282612982577303367 | 2025-05-18T21:14:11 | null | C6 | C | A | [
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"carbon_x_5"
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CO_6949175303367716542442361 | 69491753033677165424423617557064597797666989851258724693589900392029066491309103476862393992079968680699664636296979587985163337627303827973844827180303 | 2025-05-18T21:14:11 | null | C6 | C | A | [
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1
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"carbon_x_6"
] | null | null | null | null | 3186486385839727277152269558824364537400956173954506667765571116375609924274684003630081644769051033899479995817876996208775609852121131390214010624906116 | [
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CO_3424962879218266360055802 | 3424962879218266360055802211026467007037091410780643119753981230722128627711916258494666091478050786373760602809047016502460975588176009174050418461870709 | 2025-05-18T21:14:11 | null | C6 | C | A | [
"C"
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1
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"carbon_x_7"
] | null | null | null | null | 4656851837733975675351381350617693533859315220350617231417364625517936996039111554484189083363897897869156343227494317220947004943866445761539168051213788 | [
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CO_5589708544545759341646937 | 5589708544545759341646937322117969446427410717098004351427787506895633548409783114944579443830738412400897913451857065090393167505797152306826767992965231 | 2025-05-18T21:14:11 | null | C6 | C | A | [
"C"
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1
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"carbon_x_8"
] | null | null | null | null | 3858186739403918284071049544064924690305836629596047373522980747935209166552759675786444535718291128055436726224195817044870018113691279964822048218853660 | [
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CO_7809623597695659107388897 | 7809623597695659107388897518756879607445790409963201482959381857028535769436654753789076869479098849242865886894590012964675384988047774470094264478591852 | 2025-05-18T21:14:11 | null | C6 | C | A | [
"C"
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1
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"carbon_x_9"
] | null | null | null | null | 3335100864775969424906571030748574374783985541812438003225316102145534009558579598884443126914053943832536551624909403411519769245725547609535168679459160 | [
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CO_1177204503857032639228207 | 11772045038570326392282074316094973997260564380905836845254865366772875525753988076597352259469248058171532824111653940746760338345452500671225070037544295 | 2025-05-18T21:14:11 | null | C6 | C | A | [
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"carbon_x_10"
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] |
CO_1250471138226937778137156 | 1250471138226937778137156843869808634336621789453786331986678919202723490750591640184638386761948376606771559268355152087730658500961836973222268805364822 | 2025-05-18T21:14:11 | null | C6 | C | A | [
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1
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] | [
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"carbon_x_11"
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] |
CO_1116142270923681865251932 | 1116142270923681865251932503733729563392671232847391958291067240215503921775034072840559144671407563438324703543306844708953461090055865664308747906773176 | 2025-05-18T21:14:11 | null | C6 | C | A | [
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1
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[
3.01234486,
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]
] |
CO_6858226873499852205575269 | 6858226873499852205575269031084286072111308126520379229303163170572884390705983245889166666734512082662543781656265763235904938441556112121949218849081168 | 2025-05-18T21:14:11 | null | C6 | C | A | [
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] | [
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"carbon_x_13"
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End of preview. Expand
in Data Studio
Dataset Name
Carbon X
Description
The included file of duplicate carbon structures is provided without splits for use in training of minimal “overfitting” testing cases
carbon_X has been cultivated from carbon-24 (Pickard 2020, doi: 10.24435/materialscloud:2020.0026/v1).
carbon_X.parquet: 480 carbon structures of duplicates which have the same cell shape and same number of atoms per unit cell (N=6), with different translations X of the fractio nal coordinates.
The 'supplemental' folder contain a map of material IDs from the original dataset at https://github.com/txie-93/cdvae.
License
CC-BY-4.0
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