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data/MD/9806/MD_2127439833971556448789806.json
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data/MD/5889/MD_3471349848201599019655889.json
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Ge15Sb62Te108
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A108B62C15
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[
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[
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"extended_gst_gap_22_for_efield_pbesol_cryst_spc_rs_anti",
"refitted_gst_gap_22_pbe_cryst_spc_rs_anti"
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data/MD/9806/MD_2127439833971556448789806.json
|
data/MD/4754/MD_4347548186909960830854754.json
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{"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"}
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PO_4929351530488321151157367
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| 2025-04-16T15:44:09
|
DS_r3hav37ufnmb_0
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CASTEP
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PBEsol
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data/MD/9806/MD_2127439833971556448789806.json
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data/MD/4285/MD_6270198133287809757984285.json
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data/MD/0891/MD_3558150408544697676330891.json
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data/MD/9806/MD_2127439833971556448789806.json
|
data/MD/7162/MD_4849465936302868063207162.json
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{"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"}
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PO_4945576579168414535059562
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| 2025-04-17T17:45:49
|
DS_r3hav37ufnmb_0
| 1
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CASTEP
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PBEsol
| -344,774.84929
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DS_r3hav37ufnmb_0
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data/MD/9806/MD_2127439833971556448789806.json
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data/MD/9806/MD_2127439833971556448789806.json
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data/MD/9806/MD_2127439833971556448789806.json
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data/MD/9806/MD_2127439833971556448789806.json
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DS_r3hav37ufnmb_0
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CASTEP
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data/MD/9806/MD_2127439833971556448789806.json
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data/MD/0656/MD_1159896415082430456140656.json
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{"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"}
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PO_4548809080520662143904931
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| 2025-04-17T17:45:49
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DS_r3hav37ufnmb_0
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CASTEP
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PBEsol
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Sb2Te3
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A3B2
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[
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"extended_gst_gap_22_for_efield_pbesol_cryst_spc_rs",
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data/MD/9806/MD_2127439833971556448789806.json
|
data/MD/4092/MD_5467819520593778606574092.json
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{"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"}
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PO_4559065515838058222336499
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| 2025-04-16T20:51:28
|
DS_r3hav37ufnmb_0
| 1
|
CASTEP
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data/MD/9806/MD_2127439833971556448789806.json
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data/MD/1285/MD_5073117287515818233141285.json
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data/MD/9806/MD_2127439833971556448789806.json
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data/MD/5102/MD_1200346115868161972425102.json
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{"input": {"energy-cutoff": {"value": 600, "units": "eV"}, "pseudopotential": "ultrasoft", "scf-convergence": {"value": 1e-06, "units": "eV"}}, "hash": "2127439833971556448789806564301716500022852324897694830653033720714133886944194651353852313458749271670266058258980838837403038732263847875654974841319928", "id": "MD_2127439833971556448789806"}
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