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DS_u9wd92plbetq_0
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DS_u9wd92plbetq_0
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[] |
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| 2025-04-16T15:45:59
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DS_u9wd92plbetq_0
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CASTEP
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DFT-PW91
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CO_1250818204623042434525544
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Si2
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Si
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A
|
[
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[
1
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data/MD/5749/MD_9032120979357912558995749.json
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| 2025-04-16T18:46:02
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DS_u9wd92plbetq_0
| 1
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CASTEP
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DFT-PW91
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CO_1165230905097562619865714
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Si16
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Si
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A
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1
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1
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data/MD/5126/MD_1020424231240629730885126.json
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PO_4925764590954961375864252
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| 2025-04-16T21:22:14
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DS_u9wd92plbetq_0
| 1
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CASTEP
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DFT-PW91
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[] |
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CO_8000478884619135407422494
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true,
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Si4
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Si
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A
|
[
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[
1
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[
14,
14,
14,
14
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1
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data/MD/0397/MD_6403099852392179258110397.json
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data/MD/5202/MD_1086845055867124744315202.json
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PO_4928975179383555414358989
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| 2025-04-16T20:11:35
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DS_u9wd92plbetq_0
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CASTEP
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DFT-PW91
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[] |
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CO_5496113979885307442534130
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Si4
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Si
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A
|
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[
1
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[
14,
14,
14,
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[
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data/MD/0397/MD_6403099852392179258110397.json
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data/MD/5202/MD_1086845055867124744315202.json
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PO_1001147596345264282229729
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DS_u9wd92plbetq_0
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CASTEP
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DFT-PW91
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[] |
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CO_1107253200006994609277904
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data/MD/3376/MD_1586543831761403018983376.json
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data/MD/4243/MD_1112841384650800610344243.json
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{"castep-file-name": "./batch-2/aSi_2_00222.xyz-00000/eval.castep", "castep-run-time": 5212.95, "enthalpy": -35211.3135, "virial": [[15.25172437, -11.31454004, -3.42574065], [-11.31454004, 21.6440734, 5.26267973], [-3.42574065, 5.26267973, 21.35800056]], "hash": "11128413846508006103442438843114387575784485644091906385151268280252349233180012654089377168145704071995703701165939164826198634253832060447294297189554670", "id": "MD_1112841384650800610344243"}
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DS_u9wd92plbetq_0
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CASTEP
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DFT-PW91
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[] |
[] | null | null | null | null | null | null | null | null | null |
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data/MD/6158/MD_8702289706969571756306158.json
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data/MD/0035/MD_3029022833682673160860035.json
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{"castep-file-name": "./aSi_00408.xyz-00000/eval.castep", "enthalpy": -35207.6566, "hash": "3029022833682673160860035170809033642918613385082893934595353691061494557467490536556477985454688845164098146241793714772531075141444094818470514800832301", "id": "MD_3029022833682673160860035"}
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{"input": {"calculate-stress": {"calculate-stress": true}, "cut-off-energy": {"cut-off-energy": "250.0000000 eV", "unit": "eV"}, "cutoff": {"cutoff": 5.5, "unit": "Ang"}, "data-distribution": {"data-distribution": "GVECTOR"}, "elec-energy-tol": {"elec-energy-tol": "0.0000001 ev"}, "fine-grid-scale": {"fine-grid-scale": 4.0}, "finite-basis-corr": {"finite-basis-corr": "automatic"}, "fix-occupancy": {"fix-occupancy": false}, "iprint": {"iprint": 2}, "kpoints-mp-grid": {"kpoints-mp-grid": [6, 5, 1]}, "max-scf-cycles": {"max-scf-cycles": 250}, "mix-history-length": {"mix-history-length": 20}, "mixing-scheme": {"mixing-scheme": "pulay"}, "nneightol": {"nneightol": 1.2}, "num-dump-cycles": {"num-dump-cycles": 0}, "opt-strategy": {"opt-strategy": "memory"}, "reuse": {"reuse": "NULL"}, "smearing-width": {"smearing-width": "0.0500000 eV", "unit": "eV"}, "spin-polarized": {"spin-polarized": false}, "task": {"task": "SinglePoint"}, "xc-functional": {"xc-functional": "PW91"}}, "hash": "8702289706969571756306158026794011970805287322789189135009941706416056547517411117776738274710499510724289093941008072820619228830605851156953295761935803", "id": "MD_8702289706969571756306158"}
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PO_1001538194409823842859978
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| 2025-04-16T17:10:24
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DS_u9wd92plbetq_0
| 1
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CASTEP
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Si4
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A
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DFT-PW91
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| 2025-04-16T18:26:51
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DS_u9wd92plbetq_0
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data/MD/5202/MD_1086845055867124744315202.json
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| 2025-04-16T15:43:51
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| 2025-04-16T18:47:00
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DS_u9wd92plbetq_0
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DS_u9wd92plbetq_0
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CASTEP
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DFT-PW91
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DS_u9wd92plbetq_0
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{"input": {"calculate-stress": {"calculate-stress": true}, "cut-off-energy": {"cut-off-energy": "250.0000000 eV", "unit": "eV"}, "cutoff": {"cutoff": 6.0, "unit": "Ang"}, "data-distribution": {"data-distribution": "GVECTOR"}, "elec-energy-tol": {"elec-energy-tol": "0.0000001 ev"}, "fine-grid-scale": {"fine-grid-scale": 4.0}, "finite-basis-corr": {"finite-basis-corr": "automatic"}, "fix-occupancy": {"fix-occupancy": false}, "iprint": {"iprint": 2}, "kpoints-mp-grid": {"kpoints-mp-grid": [5, 5, 5]}, "max-scf-cycles": {"max-scf-cycles": 250}, "mix-history-length": {"mix-history-length": 20}, "mixing-scheme": {"mixing-scheme": "pulay"}, "nneightol": {"nneightol": 1.2}, "num-dump-cycles": {"num-dump-cycles": 0}, "opt-strategy": {"opt-strategy": "memory"}, "reuse": {"reuse": "NULL"}, "smearing-width": {"smearing-width": "0.0500000 eV", "unit": "eV"}, "spin-polarized": {"spin-polarized": false}, "task": {"task": "SinglePoint"}, "xc-functional": {"xc-functional": "PW91"}}, "hash": "1794409125877732077296804925331990046446877635120165901102794353297405459778144437135883344839912723182161535892827764337261825694336339784192729385534469", "id": "MD_1794409125877732077296804"}
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PO_4460813956569029913269410
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| 2025-04-16T17:19:33
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DS_u9wd92plbetq_0
| 1
|
CASTEP
|
DFT-PW91
| -34,882.390568
|
[] |
[] | null | null | null | null | null | null | null | null | null |
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data/MD/0542/MD_4172166865871043908270542.json
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DS_u9wd92plbetq_0
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DS_u9wd92plbetq_0
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data/MD/3376/MD_1586543831761403018983376.json
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data/MD/8887/MD_1111355561163730715798887.json
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{"castep-file-name": "./aSi_00062.xyz-00000/eval.castep", "hash": "1111355561163730715798887698597597006608354811876888267776255862748065716973228970672407069083832925319030319404925579718644515457873063251060107790190610", "id": "MD_1111355561163730715798887"}
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| 2025-04-16T17:14:02
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DS_u9wd92plbetq_0
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CASTEP
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DFT-PW91
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[] |
[] | null | null | null | null | null | null | null | null | null |
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data/MD/1686/MD_2120677442463348665571686.json
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data/MD/5868/MD_6225826342038095655435868.json
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{"input": {"calculate-stress": {"calculate-stress": true}, "cut-off-energy": {"cut-off-energy": "250.0000000 eV", "unit": "eV"}, "cutoff": {"cutoff": 6.0, "unit": "Ang"}, "data-distribution": {"data-distribution": "GVECTOR"}, "elec-energy-tol": {"elec-energy-tol": "0.0000001 ev"}, "fine-grid-scale": {"fine-grid-scale": 4.0}, "finite-basis-corr": {"finite-basis-corr": "automatic"}, "fix-occupancy": {"fix-occupancy": false}, "iprint": {"iprint": 2}, "kpoints-mp-grid": {"kpoints-mp-grid": [3, 3, 3]}, "max-scf-cycles": {"max-scf-cycles": 250}, "mix-history-length": {"mix-history-length": 20}, "mixing-scheme": {"mixing-scheme": "pulay"}, "nextra-bands": {"nextra-bands": 150}, "nneightol": {"nneightol": 1.2}, "num-dump-cycles": {"num-dump-cycles": 0}, "opt-strategy": {"opt-strategy": "memory"}, "popn-calculate": {"popn-calculate": false}, "smearing-width": {"smearing-width": "0.0500000 eV", "unit": "eV"}, "spin-polarized": {"spin-polarized": false}, "task": {"task": "SinglePoint"}, "xc-functional": {"xc-functional": "PW91"}}, "hash": "2120677442463348665571686669899151717440952829264897485969581161007311226147495188160793060672449892523992497125987418672462926328558959620513457980878307", "id": "MD_2120677442463348665571686"}
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PO_4555583524119347910815245
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| 2025-04-16T21:29:37
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DS_u9wd92plbetq_0
| 1
|
CASTEP
|
DFT-PW91
| -34,884.296222
|
[] |
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{"input": {"calculate-stress": {"calculate-stress": true}, "cut-off-energy": {"cut-off-energy": "250.0000000 eV", "unit": "eV"}, "cutoff": {"cutoff": 6.0, "unit": "Ang"}, "data-distribution": {"data-distribution": "GVECTOR"}, "elec-energy-tol": {"elec-energy-tol": "0.0000001 ev"}, "fine-grid-scale": {"fine-grid-scale": 4.0}, "finite-basis-corr": {"finite-basis-corr": "automatic"}, "fix-occupancy": {"fix-occupancy": false}, "iprint": {"iprint": 2}, "kpoints-mp-grid": {"kpoints-mp-grid": [3, 3, 3]}, "max-scf-cycles": {"max-scf-cycles": 250}, "mix-history-length": {"mix-history-length": 20}, "mixing-scheme": {"mixing-scheme": "pulay"}, "nextra-bands": {"nextra-bands": 150}, "nneightol": {"nneightol": 1.2}, "num-dump-cycles": {"num-dump-cycles": 0}, "opt-strategy": {"opt-strategy": "memory"}, "popn-calculate": {"popn-calculate": false}, "smearing-width": {"smearing-width": "0.0500000 eV", "unit": "eV"}, "spin-polarized": {"spin-polarized": false}, "task": {"task": "SinglePoint"}, "xc-functional": {"xc-functional": "PW91"}}, "hash": "2120677442463348665571686669899151717440952829264897485969581161007311226147495188160793060672449892523992497125987418672462926328558959620513457980878307", "id": "MD_2120677442463348665571686"}
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PO_1016506273157557670185984
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| 2025-04-16T21:28:46
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DS_u9wd92plbetq_0
| 1
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CASTEP
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DFT-PW91
| -8,803.548174
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DS_u9wd92plbetq_0
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DS_u9wd92plbetq_0
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DS_u9wd92plbetq_0
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DS_u9wd92plbetq_0
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DS_u9wd92plbetq_0
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CASTEP
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DS_u9wd92plbetq_0
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DS_u9wd92plbetq_0
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CASTEP
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Si215
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Si
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data/MD/2898/MD_1276979507877186375292898.json
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{"castep-file-name": "md_sample_dia.xyz-00210/eval.castep", "castep-run-time": 197.39, "in-file": "md_sample_dia.xyz@210", "hash": "12769795078771863752928983122087855826086796181193514754779520391229673663435886356202666575758549419970382291001457237633580941169845313338884248284969090", "id": "MD_1276979507877186375292898"}
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{"input": {"calculate-stress": {"calculate-stress": true}, "cut-off-energy": {"cut-off-energy": "250 eV", "unit": "eV"}, "cutoff": {"cutoff": -1.0, "unit": "Ang"}, "cutoff-factor": {"cutoff-factor": 1.2}, "elec-energy-tol": {"elec-energy-tol": 1e-07}, "fine-grid-scale": {"fine-grid-scale": 4}, "finite-basis-corr": {"finite-basis-corr": "automatic"}, "fix-occupancy": {"fix-occupancy": false}, "kpoints-mp-grid": {"kpoints-mp-grid": [6, 6, 6]}, "max-scf-cycles": {"max-scf-cycles": 250}, "mix-history-length": {"mix-history-length": 20}, "mixing-scheme": {"mixing-scheme": "pulay"}, "nextra-bands": {"nextra-bands": 200}, "nneightol": {"nneightol": 1.2}, "num-dump-cycles": {"num-dump-cycles": 0}, "opt-strategy-bias": {"opt-strategy-bias": 3}, "popn-calculate": {"popn-calculate": false}, "smearing-width": {"smearing-width": "0.05 eV", "unit": "eV"}, "spin-polarized": {"spin-polarized": false}, "task": {"task": "SinglePoint"}, "xc-functional": {"xc-functional": "PW91"}}, "hash": "11420994016239639964367035781151435422391386527584033154410563791358836029150967665502618541526218452464498411680633532012076436863508032616114142689445075", "id": "MD_1142099401623963996436703"}
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PO_4614083532304058877528192
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| 2025-04-16T21:28:46
|
DS_u9wd92plbetq_0
| 1
|
CASTEP
|
DFT-PW91
| -10,397.130096
|
[] |
[
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| null | null | null | null | null | null | null | null |
CO_7321283170692723472672207
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[
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[
true,
true,
true
] |
Si64
|
Si
|
A
|
[
"Si"
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[
1
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[
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14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 64
| 1
| 3
|
[
1,
1,
1
] |
[
"liq"
] | null |
data/MD/5749/MD_9032120979357912558995749.json
|
data/MD/5202/MD_1086845055867124744315202.json
| null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
{"input": {"cutoff": {"cutoff": -1.0, "unit": "Ang"}, "nneightol": {"nneightol": 1.2}}, "hash": "9032120979357912558995749177631037071127949115678295903434643385037194121239598310895134205604746535850925775649818931060817336231952341279281398604978303", "id": "MD_9032120979357912558995749"}
|
PO_4621286806386446643414484
|
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| 2025-04-17T17:56:16
|
DS_u9wd92plbetq_0
| 1
|
CASTEP
|
DFT-PW91
| -650.141777
|
[] |
[
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| null | null | null | null | null | null | null | null |
CO_5867585764289919597809964
|
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[
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[
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] |
[
true,
true,
true
] |
Si4
|
Si
|
A
|
[
"Si"
] |
[
1
] |
[
14,
14,
14,
14
] | 4
| 1
| 3
|
[
1,
1,
1
] |
[
"fcc"
] | null |
data/MD/0397/MD_6403099852392179258110397.json
|
data/MD/5202/MD_1086845055867124744315202.json
| null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
{"input": {"cutoff": {"cutoff": -1.0, "unit": "Ang"}, "minim-constant-volume": {"minim-constant-volume": true}, "nneightol": {"nneightol": 1.2}}, "hash": "6403099852392179258110397688830874461517659961595396503555557337592931260520567732097903610040570797395948297916119716362772041619697359998103010293944306", "id": "MD_6403099852392179258110397"}
|
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