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-0.0018681380509526552,
0.3516752198528365,
0.000267120250811912
],
[
0.000464233725415677,
0.000267120250811912,
0.29164296368670006
]
] | true | null | null | null | null | null | 1.41036 | 0.584125 | null | CO_1739131457054140217614064 | 1739131457054140217614064917570171957836533419430813688597422732892198965626351569585234164285368614294940495860189026923324295397512037810869205340091358 | 8120339196912279543566274074426966877852371916977545205818418672453608046974641618341952870125101032941913787292847488110759357246354428442214951413742276 | [
[
8.1674,
0,
0
],
[
-4.0837,
7.073176,
0
],
[
0,
0,
22.9405
]
] | [
[
4.0837,
0,
11.47025
],
[
4.08369592,
4.71545302,
15.003087
],
[
4.08369592,
4.71545302,
21.1282005
],
[
2.04185,
3.536588,
11.47025
],
[
2.04184592,
1.17886502,
15.003087
],
[
-2.04184592,
5.89431098,
1.8122995
],
[
... | [
true,
true,
true
] | Ge4Sb16Te28 | GeSb4Te7 | A7B4C | [
"Ge",
"Sb",
"Te"
] | [
0.08333333333333333,
0.3333333333333333,
0.5833333333333334
] | [
32,
32,
32,
32,
51,
51,
51,
52,
51,
51,
51,
52,
51,
51,
52,
51,
51,
51,
51,
51,
52,
52,
51,
52,
52,
51,
52,
52,
52,
52,
52,
52,
52,
51,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52
] | 48 | 3 | 3 | [
1,
1,
1
] | [
"main_gst_gap_22_pbesol_cryst_spc_hex",
"extended_gst_gap_22_for_efield_pbesol_cryst_spc_hex",
"refitted_gst_gap_22_pbe_cryst_spc_hex"
] | null | data/MD/9806/MD_2127439833971556448789806.json | data/MD/9689/MD_4258300117514373197389689.json | null | {"config-type": "cryst", "masses": [72.63, 72.63, 72.63, 72.63, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 121.76, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6, 127.6], "sub-config": "spc_hex", "hash": "4258300117514373197389689128291023977616299557097794243333972937154259204258235931656677942732644191457793616264176506159502295554843995743447397856776532", "id": "MD_4258300117514373197389689"} | {"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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