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PO_1322740634748782620988625
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| 2025-10-21T10:36:33
|
DS_m0z5hh54l9sq_0
| 1
|
CASTEP
|
DFT-PBE
| null | null | null | null | null | null | null | null | null | null | null | null |
CO_1205659329359659514041569
|
1205659329359659514041569467316950979646210006468916488831595752289225452439281113476870726657456840165120631997703175554433790150936423025444528162539784
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[
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C6
|
C
|
A
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[
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[
1
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[
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[
1,
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[
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data/MD/3644/MD_1300074028416527024563644.json
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PO_1020405362743035682568411
|
10204053627430356825684111447941168860032052293528299018441583481305736997126167154951776916201165387543112174068111194425967953968296154735173591985188852
| 2025-10-21T10:36:33
|
DS_m0z5hh54l9sq_0
| 1
|
CASTEP
|
DFT-PBE
| null | null | null | null | null | null | null | null | null | null | null | null |
CO_7957894803638410873796592
|
7957894803638410873796592333142321678302354038573336296110965275754392350311564939297155010085624343551564240621390257334749524343220057058129785591080294
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[
true,
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C6
|
C
|
A
|
[
"C"
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[
1
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[
6,
6,
6,
6,
6,
6
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[
1,
1,
1
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[
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data/MD/3111/MD_9168570469404336645693111.json
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{"index": 97, "input": "Available details: https://doi.org/10.24435/materialscloud:2020.0026/v1", "original_id": "C-13904-4247-12", "hash": "9168570469404336645693111784895711427881188314079526360165739074728084623435829281812344594855778785954733020562273833553733992674319878442079951377567642", "id": "MD_9168570469404336645693111"}
|
PO_8785078787679783461690066
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| 2025-10-21T10:36:33
|
DS_m0z5hh54l9sq_0
| 1
|
CASTEP
|
DFT-PBE
| null | null | null | null | null | null | null | null | null | null | null | null |
CO_1160299652970033917083410
|
11602996529700339170834109860503297653754533385874102364526432719687709801262517450514655806163148406714039735342321047164186585149948365554263361480543157
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11022068468855840407249360094345110480621642558737967564031044385920850124406407881302351878770556210238437420984045013027189677782926787256731706268077426
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2.43725644,
2.35158385,
1.10567248
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[
2.4416168,
0.21023794,
1.75962865
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[
true,
true,
true
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C6
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6
] | 6
| 1
| 3
|
[
1,
1,
1
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[
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data/MD/0688/MD_3778003603870815584140688.json
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12591546128097721155173290570026950596752403278377884592654563303729019350781054348110490112303383074864512432585019889983329732336617127978526009269423465
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PO_7214536095771750070181551
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721453609577175007018155160988783468006578472277143870023689298368949998967939932872896826997928481338431389563738531932060373706429690349788873051223255
| 2025-10-21T10:36:33
|
DS_m0z5hh54l9sq_0
| 1
|
CASTEP
|
DFT-PBE
| null | null | null | null | null | null | null | null | null | null | null | null |
CO_1155237111474529913503448
|
11552371114745299135034482146903358719353945788066765906885463077236411805326382644542574704728173761390629753583915144633191422399642245056893493812771296
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[
1.42404235,
2.17980862,
0.67213512
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[
1.43127538,
0.46441913,
2.59237001
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[
true,
true,
true
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C6
|
C
|
A
|
[
"C"
] |
[
1
] |
[
6,
6,
6,
6,
6,
6
] | 6
| 1
| 3
|
[
1,
1,
1
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[
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data/MD/5939/MD_1154072965161322966625939.json
| null |
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