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DS_oqqwzogut1on_0
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CASTEP
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DFT
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Mg2
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Mg
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A
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data/MD/4357/MD_1024398629573454165794357.json
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data/MD/5367/MD_6927625973489867619285367.json
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{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
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| 2025-04-16T22:04:30
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DS_oqqwzogut1on_0
| 1
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CASTEP
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DFT
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Mg2
|
Mg
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A
|
[
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[
1
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[
12,
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| 3
|
[
1,
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data/MD/4357/MD_1024398629573454165794357.json
|
data/MD/5367/MD_6927625973489867619285367.json
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{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
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PO_1008111521034160096570215
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| 2025-04-16T16:52:27
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DS_oqqwzogut1on_0
| 1
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CASTEP
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DFT
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[
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Mg2
|
Mg
|
A
|
[
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[
1
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[
12,
12
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| 3
|
[
1,
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1
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[
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data/MD/4357/MD_1024398629573454165794357.json
|
data/MD/5367/MD_6927625973489867619285367.json
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{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
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PO_4976287917176442590642641
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| 2025-04-16T20:03:53
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DS_oqqwzogut1on_0
| 1
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CASTEP
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DFT
| -3,380.646313
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[
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CO_7831950425710123808646786
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[
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[
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Mg2
|
Mg
|
A
|
[
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[
1
] |
[
12,
12
] | 2
| 1
| 3
|
[
1,
1,
1
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[
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data/MD/4357/MD_1024398629573454165794357.json
|
data/MD/5367/MD_6927625973489867619285367.json
| null |
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|
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
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PO_4465656693068238015251331
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| 2025-04-16T16:09:45
|
DS_oqqwzogut1on_0
| 1
|
CASTEP
|
DFT
| -3,380.646153
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[
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CO_1220428476135419993597729
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[
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[
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] |
[
true,
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true
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Mg2
|
Mg
|
A
|
[
"Mg"
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[
1
] |
[
12,
12
] | 2
| 1
| 3
|
[
1,
1,
1
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[
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data/MD/4357/MD_1024398629573454165794357.json
|
data/MD/5367/MD_6927625973489867619285367.json
| null |
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|
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
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PO_1011070329864821849676826
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| 2025-04-16T21:04:12
|
DS_oqqwzogut1on_0
| 1
|
CASTEP
|
DFT
| -3,380.645812
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[
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0.08333634394962139
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| null | null | null | null | null | 0.017074
| 0.017074
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CO_4429695092645783640063140
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[
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[
[
0,
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0
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[
1.59590132,
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] |
[
true,
true,
true
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Mg2
|
Mg
|
A
|
[
"Mg"
] |
[
1
] |
[
12,
12
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
"_193"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
|
data/MD/5367/MD_6927625973489867619285367.json
| null |
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{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
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PO_4454132668648008903125116
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4454132668648008903125116063019339043322252600807598264010025780834016448198515518941183436556466524026297768620280144218133661788514263799529893259366840
| 2025-04-16T16:32:15
|
DS_oqqwzogut1on_0
| 1
|
CASTEP
|
DFT
| -3,380.646165
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[
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| 0.008771
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CO_1011558488427450213229850
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[
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[
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] |
[
[
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0
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[
1.59483517,
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2.56340868
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] |
[
true,
true,
true
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Mg2
|
Mg
|
A
|
[
"Mg"
] |
[
1
] |
[
12,
12
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
"_287"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
|
data/MD/5367/MD_6927625973489867619285367.json
| null |
{"config_type": "hcp_Mg_geomopti_randshear_pm_0.01_product_symm_k0p012", "hash": "6927625973489867619285367523599704390955834310279987497726844076469849483829271663341238719225397964965507443819725361962085498681750803927285316837990662", "id": "MD_6927625973489867619285367"}
|
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
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PO_4456994985206539725520253
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| 2025-04-16T21:38:17
|
DS_oqqwzogut1on_0
| 1
|
CASTEP
|
DFT
| -3,380.644965
|
[
[
-0.01477,
-0.00273,
0.00145
],
[
0.01477,
0.00273,
-0.00145
]
] |
[
[
0.0828780676743558,
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[
0.10777147116838091,
0.07936465989762143,
0.04161582152419658
],
[
-0.07445109363969911,
0.04161582152419658,
0.16862349020200493
]
] | true
| null | null | null | null | null | 0.01509
| 0.01509
| null |
CO_1172661124019267632448170
|
11726611240192676324481704881614269787532399984260654377979567844323929404336054348277151394173633873855986207430630918782048557823963296389076285128685839
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[
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[
1.581509,
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[
0.011194,
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[
[
0,
0,
0
],
[
1.59563466,
0.89323701,
2.58239699
]
] |
[
true,
true,
true
] |
Mg2
|
Mg
|
A
|
[
"Mg"
] |
[
1
] |
[
12,
12
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
"_207"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
|
data/MD/5367/MD_6927625973489867619285367.json
| null |
{"config_type": "hcp_Mg_geomopti_randshear_pm_0.01_product_symm_k0p012", "hash": "6927625973489867619285367523599704390955834310279987497726844076469849483829271663341238719225397964965507443819725361962085498681750803927285316837990662", "id": "MD_6927625973489867619285367"}
|
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_1013984166073770546920959
|
10139841660737705469209590353565621488067385342394657347614059726087451307367752795987364260350708638617090823323159626927208438957526914883572303264468534
| 2025-04-16T21:30:02
|
DS_oqqwzogut1on_0
| 1
|
CASTEP
|
DFT
| -3,380.64579
|
[
[
-0.00847,
-0.00157,
-0.00114
],
[
0.00847,
0.00157,
0.00114
]
] |
[
[
-0.07791975622065406,
0.06542887738638523,
0.08783575210206257
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[
0.06542887738638523,
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-0.027446198337880687
],
[
0.08783575210206257,
-0.027446198337880687,
0.026015612187489153
]
] | true
| null | null | null | null | null | 0.008689
| 0.008689
| null |
CO_8584790830966657607744396
|
8584790830966657607744396392483048225165410899902268088759378446766288779216141081596417352472545960018299044189722182822594655878921021239779281088052998
|
6715388300126560102999746589740137501292450994212364375764845102630478022716321848693497699427534945377782816488496331938636246547385784795474946734552704
|
[
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[
1.595901,
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[
-0.014392,
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] |
[
[
0,
0,
0
],
[
1.59403533,
0.91631802,
2.55822984
]
] |
[
true,
true,
true
] |
Mg2
|
Mg
|
A
|
[
"Mg"
] |
[
1
] |
[
12,
12
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
"_5"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
|
data/MD/5367/MD_6927625973489867619285367.json
| null |
{"config_type": "hcp_Mg_geomopti_randshear_pm_0.01_product_symm_k0p012", "hash": "6927625973489867619285367523599704390955834310279987497726844076469849483829271663341238719225397964965507443819725361962085498681750803927285316837990662", "id": "MD_6927625973489867619285367"}
|
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_1014277218245071251647300
|
10142772182450712516473007830780110685421423315904254775917438976682549923590083381571886444587824398707375632366335903248701655564221923374600130767501407
| 2025-04-16T16:45:25
|
DS_oqqwzogut1on_0
| 1
|
CASTEP
|
DFT
| -3,380.643508
|
[
[
0.00018,
0.00369,
-0.00004
],
[
-0.00018,
-0.00369,
0.00004
]
] |
[
[
-0.30968019973296246,
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0.06450815335552636
],
[
0.00057594218585838,
-0.2089478530143454,
-0.007134147958398911
],
[
0.06450815335552636,
-0.007134147958398911,
-0.13478040152854814
]
] | true
| null | null | null | null | null | 0.003695
| 0.003695
| null |
CO_2159713466870461259851067
|
215971346687046125985106700061952096940573186783078979102686605374026655894391085339872548566619004234770800002420534981207898196900330740386862531590115
|
13045202041294877546886990776610746619401201253452813092358321602453399604098085136353693169489216940784004557984634494803395557328281389502469376954890872
|
[
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[
1.619888,
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[
-0.011194,
0.00277,
5.178603
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] |
[
[
0,
0,
0
],
[
1.614291,
0.93108986,
2.5720395
]
] |
[
true,
true,
true
] |
Mg2
|
Mg
|
A
|
[
"Mg"
] |
[
1
] |
[
12,
12
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
"_302"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
|
data/MD/5367/MD_6927625973489867619285367.json
| null |
{"config_type": "hcp_Mg_geomopti_randshear_pm_0.01_product_symm_k0p012", "hash": "6927625973489867619285367523599704390955834310279987497726844076469849483829271663341238719225397964965507443819725361962085498681750803927285316837990662", "id": "MD_6927625973489867619285367"}
|
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_1014522698925260286023471
|
10145226989252602860234716458469360314415533700518142824704315291656084085883697264864675006714609946370402821225302994680288698168350746747248108786039931
| 2025-04-16T18:45:49
|
DS_oqqwzogut1on_0
| 1
|
CASTEP
|
DFT
| -3,380.645599
|
[
[
0.00084,
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-0.00026
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[
-0.00084,
0.00073,
0.00026
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[
[
0.06616661132244026,
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0.08905149904981056
],
[
0.015236537614625886,
0.06336634117416769,
-0.06973644965421627
],
[
0.08905149904981056,
-0.06973644965421627,
-0.04244942662298891
]
] | true
| null | null | null | null | null | 0.001143
| 0.001143
| null |
CO_6422390741424893482695792
|
6422390741424893482695792842279374434992804241160811705553789682318141682578562455286181098769269263766179251866484418100834950026084718158188587862611408
|
2743402432100708752541180910419886522010064497873524401919958995348271023507110723159778775504554875171897721638765588104524967352456779196932378217021001
|
[
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[
1.589505,
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0
],
[
-0.015991,
0.027697,
5.209675
]
] |
[
[
0,
0,
0
],
[
1.5825755,
0.92970467,
2.58757552
]
] |
[
true,
true,
true
] |
Mg2
|
Mg
|
A
|
[
"Mg"
] |
[
1
] |
[
12,
12
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
"_431"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
|
data/MD/5367/MD_6927625973489867619285367.json
| null |
{"config_type": "hcp_Mg_geomopti_randshear_pm_0.01_product_symm_k0p012", "hash": "6927625973489867619285367523599704390955834310279987497726844076469849483829271663341238719225397964965507443819725361962085498681750803927285316837990662", "id": "MD_6927625973489867619285367"}
|
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_1050790748368532293228678
|
10507907483685322932286780332404645916516170956855907660008518206566365225371035170002839311536697388496204084039274459801710641051613027170141583912451263
| 2025-04-17T18:26:41
|
DS_oqqwzogut1on_0
| 1
|
CASTEP
|
DFT
| -3,380.646559
|
[
[
-0.00134,
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-0.00005
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[
0.00134,
0.00178,
0.00005
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[
[
0.13189386367185985,
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[
0.016761509474909397,
0.108190377578034,
-0.03152645160411727
],
[
0.03953742957285171,
-0.03152645160411727,
-0.035764400100924985
]
] | true
| null | null | null | null | null | 0.002229
| 0.002229
| null |
CO_7740619990752735909269366
|
7740619990752735909269366441661033836178503721783144469720379495545922775461475920284477192228658178153779809303525069795772909081084894467324085697852736
|
8366473044728694833223517199364443241319235766786060292636608071018328575612712933212784421468126333944771561880392369514679890184512769542341222494181284
|
[
[
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[
1.584708,
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0
],
[
-0.007995,
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5.209675
]
] |
[
[
0,
0,
0
],
[
1.5817765,
0.92185734,
2.59620651
]
] |
[
true,
true,
true
] |
Mg2
|
Mg
|
A
|
[
"Mg"
] |
[
1
] |
[
12,
12
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
"_74"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
|
data/MD/5367/MD_6927625973489867619285367.json
| null |
{"config_type": "hcp_Mg_geomopti_randshear_pm_0.01_product_symm_k0p012", "hash": "6927625973489867619285367523599704390955834310279987497726844076469849483829271663341238719225397964965507443819725361962085498681750803927285316837990662", "id": "MD_6927625973489867619285367"}
|
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_4484723934613729739520605
|
4484723934613729739520605447978614712277503452449384413942306689701106401039702510738212209763263116705062937110455599996921284692561958181301866216427459
| 2025-04-16T18:15:45
|
DS_oqqwzogut1on_0
| 1
|
CASTEP
|
DFT
| -3,380.64552
|
[
[
-0.00264,
0.00169,
0.0007
],
[
0.00264,
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-0.0007
]
] |
[
[
0.054148204735781594,
0.02878066016195513,
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],
[
0.02878066016195513,
0.11027395721535628,
0.03240536289246074
],
[
-0.10223845460372269,
0.03240536289246074,
0.1629642473364176
]
] | true
| null | null | null | null | null | 0.003212
| 0.003212
| null |
CO_5046796567709320564091136
|
5046796567709320564091136119536337969404876140589490053758041296165581137188891844354721424005946833056264127746700563514409349143885603406037467879454309
|
10370832802251775154277833374759658337804218205772240479049132556489557445086409601793765258929236183936088485977060346436368091683209171983390443336371552
|
[
[
1.602298,
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],
[
1.595901,
2.753103,
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],
[
0.015991,
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5.137174
]
] |
[
[
0,
0,
0
],
[
1.60602883,
0.90847034,
2.59102766
]
] |
[
true,
true,
true
] |
Mg2
|
Mg
|
A
|
[
"Mg"
] |
[
1
] |
[
12,
12
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
"_122"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
|
data/MD/5367/MD_6927625973489867619285367.json
| null |
{"config_type": "hcp_Mg_geomopti_randshear_pm_0.01_product_symm_k0p012", "hash": "6927625973489867619285367523599704390955834310279987497726844076469849483829271663341238719225397964965507443819725361962085498681750803927285316837990662", "id": "MD_6927625973489867619285367"}
|
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_1051199190900926842536883
|
10511991909009268425368837850435265447596922918782938935848072172205734126740639980560982744619678027694335235204240813845258214426989457909121354717333071
| 2025-04-17T17:35:57
|
DS_oqqwzogut1on_0
| 1
|
CASTEP
|
DFT
| -3,380.645659
|
[
[
-0.00478,
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0.00044
],
[
0.00478,
0.00184,
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] |
[
[
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0.02602900092487931,
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],
[
0.02602900092487931,
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-0.04874182721921924
],
[
-0.06886951502044669,
-0.04874182721921924,
-0.12289578023982121
]
] | true
| null | null | null | null | null | 0.005141
| 0.005141
| null |
CO_7359503218074174154708379
|
7359503218074174154708379286217966485684595132831250041945369665659104471207747289683594542242116755708021717436253166630272753528507682732988472868685034
|
2191658271986685280364637472218368687918931136093922863997057230761242200526228332003621278060156531586098902624347797289300799262359244715266639038565467
|
[
[
1.607095,
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0
],
[
1.600698,
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0.03625
],
[
0.011194,
0.019388,
5.199318
]
] |
[
[
0,
0,
0
],
[
1.60842733,
0.93201352,
2.62382568
]
] |
[
true,
true,
true
] |
Mg2
|
Mg
|
A
|
[
"Mg"
] |
[
1
] |
[
12,
12
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
"_41"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
|
data/MD/5367/MD_6927625973489867619285367.json
| null |
{"config_type": "hcp_Mg_geomopti_randshear_pm_0.01_product_symm_k0p012", "hash": "6927625973489867619285367523599704390955834310279987497726844076469849483829271663341238719225397964965507443819725361962085498681750803927285316837990662", "id": "MD_6927625973489867619285367"}
|
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_1015396113040279382272012
|
10153961130402793822720128144285076577443595142670793627764610539323328079698575312820347437979090386918218157199070452177994692045169600384865876565548355
| 2025-04-16T21:43:25
|
DS_oqqwzogut1on_0
| 1
|
CASTEP
|
DFT
| -3,380.645488
|
[
[
-0.00019,
0.01022,
-0.00012
],
[
0.00019,
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0.00012
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] |
[
[
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],
[
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-0.007390173932420114
],
[
-0.06265302997837317,
-0.007390173932420114,
-0.058801118907318706
]
] | true
| null | null | null | null | null | 0.010222
| 0.010222
| null |
CO_1408181407081420981337608
|
1408181407081420981337608105681136064307655869843539076013323782688424629227848930147891665091860456548761215970993759679702350569794280987522936731939327
|
6365510991906879650140345677251878633459825973233692510894760123021063781032234095423414781945722007615760535218240260072432812691051786681660929044521907
|
[
[
1.613491,
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[
1.613491,
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0.020714
],
[
0.011194,
0.00277,
5.18896
]
] |
[
[
0,
0,
0
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[
1.619088,
0.92001117,
2.613468
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] |
[
true,
true,
true
] |
Mg2
|
Mg
|
A
|
[
"Mg"
] |
[
1
] |
[
12,
12
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
"_77"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
|
data/MD/5367/MD_6927625973489867619285367.json
| null |
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|
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_4568152938442777879401160
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4568152938442777879401160565399817796901185494088757687651600970178095673563624378155771696096645193427648974293697327571195739527348884962778167006431899
| 2025-04-16T20:04:32
|
DS_oqqwzogut1on_0
| 1
|
CASTEP
|
DFT
| -3,380.643247
|
[
[
-0.00498,
0.00494,
0.00039
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[
0.00498,
-0.00494,
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[
[
-0.3103967315094211,
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[
0.03207337399140866,
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0.05704985936573167
],
[
0.009674616495150367,
0.05704985936573167,
-0.23940028232860677
]
] | true
| null | null | null | null | null | 0.007025
| 0.007025
| null |
CO_1265121779641701271536068
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[
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[
[
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0
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[
1.61269183,
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]
] |
[
true,
true,
true
] |
Mg2
|
Mg
|
A
|
[
"Mg"
] |
[
1
] |
[
12,
12
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
"_335"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
|
data/MD/5367/MD_6927625973489867619285367.json
| null |
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|
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_1056071603439027536286354
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10560716034390275362863548519738550136073417580229546067082281975743540522367303156501406545591669519082330602658816436041575606217784613880740895137303575
| 2025-04-16T20:28:34
|
DS_oqqwzogut1on_0
| 1
|
CASTEP
|
DFT
| -3,380.643971
|
[
[
-0.00627,
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0.00083
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[
0.00627,
0.00916,
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[
[
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0.049095886675255766,
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[
0.049095886675255766,
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0.023082000781195152
],
[
-0.09155123865258791,
0.023082000781195152,
-0.16441582670809549
]
] | true
| null | null | null | null | null | 0.011131
| 0.011131
| null |
CO_6437764646997718918083410
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6437764646997718918083410567087471327901028593561028284229727896859898736587040559791372765288175433310998882201601158809418073788249469329964450253475240
|
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[
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[
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[
0.01759,
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[
[
0,
0,
0
],
[
1.60736133,
0.91816437,
2.63073016
]
] |
[
true,
true,
true
] |
Mg2
|
Mg
|
A
|
[
"Mg"
] |
[
1
] |
[
12,
12
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
"_226"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
|
data/MD/5367/MD_6927625973489867619285367.json
| null |
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|
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_1057014852278552513205176
|
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| 2025-04-16T20:11:06
|
DS_oqqwzogut1on_0
| 1
|
CASTEP
|
DFT
| -3,380.64384
|
[
[
0.01257,
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-0.00268
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[
-0.01257,
0.00459,
0.00268
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[
[
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[
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0.10407012045949975,
0.015200957992756687
],
[
-0.15649352736368266,
0.015200957992756687,
0.12949084687222343
]
] | true
| null | null | null | null | null | 0.013648
| 0.013648
| null |
CO_6381385266007092260880763
|
6381385266007092260880763950675942963762329384168873760804638123876034793740604302248795814867046352376466241660049847817346487954549498716100180905637612
|
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|
[
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[
1.602298,
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[
0.025586,
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] |
[
[
0,
0,
0
],
[
1.60869434,
0.93339834,
2.61864683
]
] |
[
true,
true,
true
] |
Mg2
|
Mg
|
A
|
[
"Mg"
] |
[
1
] |
[
12,
12
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
"_393"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
|
data/MD/5367/MD_6927625973489867619285367.json
| null |
{"config_type": "hcp_Mg_geomopti_randshear_pm_0.01_product_symm_k0p012", "hash": "6927625973489867619285367523599704390955834310279987497726844076469849483829271663341238719225397964965507443819725361962085498681750803927285316837990662", "id": "MD_6927625973489867619285367"}
|
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_4630336722940770567719660
|
463033672294077056771966084461686935513163368485192675002262046545495088732272453050623003958908129531274780719832868638214504886594939754412840238658491
| 2025-04-16T15:18:28
|
DS_oqqwzogut1on_0
| 1
|
CASTEP
|
DFT
| -3,380.645816
|
[
[
-0.01248,
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0.00007
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[
0.01248,
0.00296,
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[
[
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0.0011726087041828708
],
[
0.08643490861218095,
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-0.01300879984969072
],
[
0.0011726087041828708,
-0.01300879984969072,
-0.13827336936252768
]
] | true
| null | null | null | null | null | 0.012826
| 0.012826
| null |
CO_3700950554216927492130862
|
3700950554216927492130862137517691155564654117550463962489300123500050675643908423173949230003775382840490855368228241283382864107341841544003545396189571
|
2258230888763488482710203418007394598960586346655245878736868234698780798536915073307024308363358995701695325993865991264147599493464001110192408515478699
|
[
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[
1.589505,
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[
0,
0.005539,
5.209675
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] |
[
[
0,
0,
0
],
[
1.59696733,
0.91124002,
2.60656384
]
] |
[
true,
true,
true
] |
Mg2
|
Mg
|
A
|
[
"Mg"
] |
[
1
] |
[
12,
12
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
"_147"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
|
data/MD/5367/MD_6927625973489867619285367.json
| null |
{"config_type": "hcp_Mg_geomopti_randshear_pm_0.01_product_symm_k0p012", "hash": "6927625973489867619285367523599704390955834310279987497726844076469849483829271663341238719225397964965507443819725361962085498681750803927285316837990662", "id": "MD_6927625973489867619285367"}
|
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_4736848993814689917810363
|
4736848993814689917810363626228021405552547155650810389789651492497181200381361487912036561780464296309080533846042118754171658365823288236568379939657069
| 2025-04-16T15:14:02
|
DS_oqqwzogut1on_0
| 1
|
CASTEP
|
DFT
| -3,380.64548
|
[
[
-0.00707,
0.01036,
-0.00077
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[
0.00707,
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0.00077
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] |
[
[
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[
0.05949369522913846,
0.18211970831862215,
-0.003381601597703651
],
[
0.07707222991390081,
-0.003381601597703651,
0.057698240009462436
]
] | true
| null | null | null | null | null | 0.012566
| 0.012566
| null |
CO_7544069597396216181305876
|
7544069597396216181305876776241929287850899731292832861987352688023052116619338296631474775710980847430473310572048930656972690182715243942329744008363483
|
3982003031265478447293065446807273849355821845452213394992552977643328612394081791597154198623692817264740038573233212361754192040967686969885358706553667
|
[
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[
1.5975,
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[
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0,
5.178603
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] |
[
[
0,
0,
0
],
[
1.59536783,
0.90200816,
2.5685875
]
] |
[
true,
true,
true
] |
Mg2
|
Mg
|
A
|
[
"Mg"
] |
[
1
] |
[
12,
12
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
"_54"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
|
data/MD/5367/MD_6927625973489867619285367.json
| null |
{"config_type": "hcp_Mg_geomopti_randshear_pm_0.01_product_symm_k0p012", "hash": "6927625973489867619285367523599704390955834310279987497726844076469849483829271663341238719225397964965507443819725361962085498681750803927285316837990662", "id": "MD_6927625973489867619285367"}
|
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_1066679160798911583360225
|
10666791607989115833602253862042125542921407701367823756280703465575198971434488406638907448450287927626407909341280558985659322217981087387987844532525400
| 2025-04-16T18:23:00
|
DS_oqqwzogut1on_0
| 1
|
CASTEP
|
DFT
| -3,380.646577
|
[
[
0.00723,
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0.00045
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[
-0.00723,
0.00373,
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[
[
0.0844955084806633,
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0.049829511997961304
],
[
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0.029714685051929438
],
[
0.049829511997961304,
0.029714685051929438,
0.0887350671181406
]
] | true
| null | null | null | null | null | 0.008148
| 0.008148
| null |
CO_1121603394212257630267315
|
112160339421225763026731593195397260401731289467690226570665230409926160733408568196723213782039804277542663481124928108126054903159871709834154349889541
|
11045992640176719298329916399249355761370224192926399947629552401697184717756860216724465449386468192868222532181467308959024555466925861684028586567098144
|
[
[
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[
1.599099,
2.7808,
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[
-0.007995,
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5.157889
]
] |
[
[
0,
0,
0
],
[
1.5908375,
0.93016635,
2.56340883
]
] |
[
true,
true,
true
] |
Mg2
|
Mg
|
A
|
[
"Mg"
] |
[
1
] |
[
12,
12
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
"_217"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
|
data/MD/5367/MD_6927625973489867619285367.json
| null |
{"config_type": "hcp_Mg_geomopti_randshear_pm_0.01_product_symm_k0p012", "hash": "6927625973489867619285367523599704390955834310279987497726844076469849483829271663341238719225397964965507443819725361962085498681750803927285316837990662", "id": "MD_6927625973489867619285367"}
|
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_1067120108036759034579430
|
10671201080367590345794308389288947429156834765619603719720682355783525582299709075689084258101136208762321762447833234417797071424509132217758905042787915
| 2025-04-16T20:58:52
|
DS_oqqwzogut1on_0
| 1
|
CASTEP
|
DFT
| -3,380.644617
|
[
[
0.01559,
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0.00052
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[
-0.01559,
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[
[
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[
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0.09039048583218917
],
[
-0.023445204224159032,
0.09039048583218917,
0.12076746440996311
]
] | true
| null | null | null | null | null | 0.0174
| 0.0174
| null |
CO_7948321829988025030186368
|
7948321829988025030186368242928634689927890841238637762745090235534758610135575141955679602717499591257433685016868512263782616892379168448485751471092694
|
29584479316423418510505335223851781783877022676507394477824024293205507630946974797140032115868535034028591933361020764045914528579105359041355460608515
|
[
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[
1.621487,
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[
0.003198,
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5.137174
]
] |
[
[
0,
0,
0
],
[
1.61455734,
0.92693534,
2.56340831
]
] |
[
true,
true,
true
] |
Mg2
|
Mg
|
A
|
[
"Mg"
] |
[
1
] |
[
12,
12
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
"_125"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
|
data/MD/5367/MD_6927625973489867619285367.json
| null |
{"config_type": "hcp_Mg_geomopti_randshear_pm_0.01_product_symm_k0p012", "hash": "6927625973489867619285367523599704390955834310279987497726844076469849483829271663341238719225397964965507443819725361962085498681750803927285316837990662", "id": "MD_6927625973489867619285367"}
|
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_1025697341686315724043918
|
10256973416863157240439182303799325218142804947695760585527666952571808084024647304487246680382609307108861940406246490244376571041188800475271517626732306
| 2025-04-16T15:45:08
|
DS_oqqwzogut1on_0
| 1
|
CASTEP
|
DFT
| -3,380.643777
|
[
[
0.00185,
-0.00104,
-0.00041
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[
-0.00185,
0.00104,
0.00041
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[
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[
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],
[
-0.16080362682647328,
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0.010491481603052522
]
] | true
| null | null | null | null | null | 0.002162
| 0.002162
| null |
CO_6330787609095178691085906
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633078760909517869108590610775355435919806177326376348435866446886446339513451346166784983848346692974833322034066511722926369492166990896142974249863579
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[
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[
[
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[
1.623619,
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] |
[
true,
true,
true
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Mg2
|
Mg
|
A
|
[
"Mg"
] |
[
1
] |
[
12,
12
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
"_140"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
|
data/MD/5367/MD_6927625973489867619285367.json
| null |
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|
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_1024885339900859396685516
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10248853399008593966855166837764859066690324418982657258159050831601490090064501915707072433934586441329379735623607107492105259806473119176219122272979266
| 2025-04-16T16:45:25
|
DS_oqqwzogut1on_0
| 1
|
CASTEP
|
DFT
| -3,380.646121
|
[
[
0.0099,
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0.00041
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[
-0.0099,
0.00205,
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[
[
0.011866505713058488,
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],
[
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],
[
0.032640416975843016,
-0.007103374045984056,
0.16342276064722633
]
] | true
| null | null | null | null | null | 0.010118
| 0.010118
| null |
CO_5752720900024505454999266
|
5752720900024505454999266005138937835569331497326278363837280647971450379218205750467308036564561312922836785423246028668627102433714632343251557856849863
|
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|
[
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[
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[
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[
[
0,
0,
0
],
[
1.59936617,
0.94032218,
2.5565035
]
] |
[
true,
true,
true
] |
Mg2
|
Mg
|
A
|
[
"Mg"
] |
[
1
] |
[
12,
12
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
"_166"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
|
data/MD/5367/MD_6927625973489867619285367.json
| null |
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|
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_1068193713810289540095204
|
1068193713810289540095204483924229189858492567184000594987477205221026417919052024464575819784032208478998321287765715224795919445487405706320333924570830
| 2025-04-17T17:45:49
|
DS_oqqwzogut1on_0
| 1
|
CASTEP
|
DFT
| -3,380.646224
|
[
[
-0.00327,
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0.00003
],
[
0.00327,
0.00802,
-0.00003
]
] |
[
[
-0.0474318993103496,
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0.05506210932917233
],
[
0.023323523218867766,
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-0.025240580363865655
],
[
0.05506210932917233,
-0.025240580363865655,
-0.023738559178294143
]
] | true
| null | null | null | null | null | 0.008661
| 0.008661
| null |
CO_5409163919217363374311186
|
5409163919217363374311186905290352439078761622764375076917055708519367468572334424067014402832672519754188977037885829782178787489382117259502748655370567
|
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|
[
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[
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[
-0.007995,
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] |
[
[
0,
0,
0
],
[
1.5924365,
0.93016636,
2.57376567
]
] |
[
true,
true,
true
] |
Mg2
|
Mg
|
A
|
[
"Mg"
] |
[
1
] |
[
12,
12
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
"_183"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
|
data/MD/5367/MD_6927625973489867619285367.json
| null |
{"config_type": "hcp_Mg_geomopti_randshear_pm_0.01_product_symm_k0p012", "hash": "6927625973489867619285367523599704390955834310279987497726844076469849483829271663341238719225397964965507443819725361962085498681750803927285316837990662", "id": "MD_6927625973489867619285367"}
|
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_4515078831140978918774248
|
4515078831140978918774248493821648898930649718295194440033841984889003420990188905178282835684223099848051533539483322305763233228767765407389802721407011
| 2025-04-16T16:08:09
|
DS_oqqwzogut1on_0
| 1
|
CASTEP
|
DFT
| -3,380.645911
|
[
[
0.00783,
-0.00172,
0.00062
],
[
-0.00783,
0.00172,
-0.00062
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[
[
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0.0626275881802853
],
[
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0.05994543377626521
],
[
0.0626275881802853,
0.05994543377626521,
0.027424239912163136
]
] | true
| null | null | null | null | null | 0.008041
| 0.008041
| null |
CO_4779701856809633292359515
|
4779701856809633292359515764551938652064481196797745611792153595949493547267017136450700720325325093450183889597799677325040522872924656511740693114234450
|
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|
[
[
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[
1.610293,
2.794649,
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[
-0.009595,
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5.157889
]
] |
[
[
0,
0,
0
],
[
1.60016517,
0.92970485,
2.55650415
]
] |
[
true,
true,
true
] |
Mg2
|
Mg
|
A
|
[
"Mg"
] |
[
1
] |
[
12,
12
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
"_4"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
|
data/MD/5367/MD_6927625973489867619285367.json
| null |
{"config_type": "hcp_Mg_geomopti_randshear_pm_0.01_product_symm_k0p012", "hash": "6927625973489867619285367523599704390955834310279987497726844076469849483829271663341238719225397964965507443819725361962085498681750803927285316837990662", "id": "MD_6927625973489867619285367"}
|
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_1026558799905698199446066
|
10265587999056981994460661640617056039137183594212192929748114047095925538219098373019780822052872523218311229496695611052093972735291656355765453424552534
| 2025-04-16T17:31:19
|
DS_oqqwzogut1on_0
| 1
|
CASTEP
|
DFT
| -3,380.644924
|
[
[
0.00306,
0.01056,
-0.00038
],
[
-0.00306,
-0.01056,
0.00038
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[
[
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0.08611430376436383
],
[
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0.04165453481777351,
-0.03523189703024362
],
[
0.08611430376436383,
-0.03523189703024362,
0.061107097227519704
]
] | true
| null | null | null | null | null | 0.011001
| 0.011001
| null |
CO_5714574607938369819024590
|
571457460793836981902459053888627810478228953284949701115089713888417530460069526188352272213884977864893890256416260804011345892199973503303182744197518
|
388619795471679221223107688923752337279258895433115711399110807036307979007034079176247821559039795305818888630137711449698849078205234847299541459129903
|
[
[
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[
1.616689,
2.761412,
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[
-0.014392,
0.013849,
5.147532
]
] |
[
[
0,
0,
0
],
[
1.608427,
0.92924334,
2.55477801
]
] |
[
true,
true,
true
] |
Mg2
|
Mg
|
A
|
[
"Mg"
] |
[
1
] |
[
12,
12
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
"_247"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
|
data/MD/5367/MD_6927625973489867619285367.json
| null |
{"config_type": "hcp_Mg_geomopti_randshear_pm_0.01_product_symm_k0p012", "hash": "6927625973489867619285367523599704390955834310279987497726844076469849483829271663341238719225397964965507443819725361962085498681750803927285316837990662", "id": "MD_6927625973489867619285367"}
|
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_5059373392516039327218026
|
505937339251603932721802650035335221749391463287017621374012703447959682257684700487529841103260746601270776491397947193208554034498596034318497939500298
| 2025-04-16T19:49:43
|
DS_oqqwzogut1on_0
| 1
|
CASTEP
|
DFT
| -3,380.645915
|
[
[
-0.00612,
0.00151,
-0.00034
],
[
0.00612,
-0.00151,
0.00034
]
] |
[
[
-0.07117017417602108,
0.05035158442807373,
0.03252203643243243
],
[
0.05035158442807373,
-0.04662733019868895,
-0.09285879882173659
],
[
0.03252203643243243,
-0.09285879882173659,
0.008403165939736407
]
] | true
| null | null | null | null | null | 0.006313
| 0.006313
| null |
CO_3728509428394460643727582
|
3728509428394460643727582874230105554058096836892167253340458412931774199006239778604579874368942645459963898118012407074074105976552211560663736077300011
|
9005996064321903715944919447319596090527217175873384202540526792005250424254445592809226042291960282413077962917652186740139171206420491445684150493435620
|
[
[
1.608694,
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[
1.595901,
2.764182,
0.025893
],
[
-0.004797,
0.036006,
5.168246
]
] |
[
[
0,
0,
0
],
[
1.59776683,
0.93201285,
2.58757536
]
] |
[
true,
true,
true
] |
Mg2
|
Mg
|
A
|
[
"Mg"
] |
[
1
] |
[
12,
12
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
"_198"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
|
data/MD/5367/MD_6927625973489867619285367.json
| null |
{"config_type": "hcp_Mg_geomopti_randshear_pm_0.01_product_symm_k0p012", "hash": "6927625973489867619285367523599704390955834310279987497726844076469849483829271663341238719225397964965507443819725361962085498681750803927285316837990662", "id": "MD_6927625973489867619285367"}
|
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_5090302883887071362277313
|
5090302883887071362277313292772532710975182539197240338257890270511790667466972068346099267633817844340646785457257297881565946699029950284813677541634812
| 2025-04-17T17:56:16
|
DS_oqqwzogut1on_0
| 1
|
CASTEP
|
DFT
| -3,380.646072
|
[
[
0.00359,
-0.01179,
-0.00065
],
[
-0.00359,
0.01179,
0.00065
]
] |
[
[
0.020169544358682137,
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0.011427200370913503
],
[
-0.033558112673085935,
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0.035277837781834916
],
[
0.011427200370913503,
0.035277837781834916,
-0.06528388718809768
]
] | true
| null | null | null | null | null | 0.012342
| 0.012342
| null |
CO_3136800993193582420866442
|
3136800993193582420866442608063726102974197216972156499056896730389766684170148441174940100313463965906830961666367277895962466766786571521000258264799048
|
11703547605950086997751687771134009008837644799049783917279719831073394904643217387082354150887265502805311592663933445282545955647779361207961186326674949
|
[
[
1.586307,
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],
[
1.592703,
2.802958,
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],
[
-0.001599,
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5.18896
]
] |
[
[
0,
0,
0
],
[
1.5897715,
0.9310897,
2.58757499
]
] |
[
true,
true,
true
] |
Mg2
|
Mg
|
A
|
[
"Mg"
] |
[
1
] |
[
12,
12
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
"_299"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
|
data/MD/5367/MD_6927625973489867619285367.json
| null |
{"config_type": "hcp_Mg_geomopti_randshear_pm_0.01_product_symm_k0p012", "hash": "6927625973489867619285367523599704390955834310279987497726844076469849483829271663341238719225397964965507443819725361962085498681750803927285316837990662", "id": "MD_6927625973489867619285367"}
|
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_5086442990181018841536548
|
508644299018101884153654864864934897146105931449438803247069900353111439597565046554640995789392569590844008714900903604520975951692828786833556147644370
| 2025-04-16T15:09:28
|
DS_oqqwzogut1on_0
| 1
|
CASTEP
|
DFT
| -3,380.644824
|
[
[
0.00989,
0.00693,
0.00197
],
[
-0.00989,
-0.00693,
-0.00197
]
] |
[
[
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0.06662595868065797
],
[
-0.08932035461795179,
0.01299848385051353,
0.04634883173985112
],
[
0.06662595868065797,
0.04634883173985112,
-0.1565949966821722
]
] | true
| null | null | null | null | null | 0.012236
| 0.012236
| null |
CO_4950869262314969070619819
|
4950869262314969070619819526107065625443018488735725374221992217635332863370518190879976256645059241314373656323450724906475651064653623690321920917394785
|
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[
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[
1.616689,
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[
-0.012793,
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[
[
0,
0,
0
],
[
1.60283017,
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2.58757515
]
] |
[
true,
true,
true
] |
Mg2
|
Mg
|
A
|
[
"Mg"
] |
[
1
] |
[
12,
12
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
"_227"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
|
data/MD/5367/MD_6927625973489867619285367.json
| null |
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|
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_1029829837381285919960766
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10298298373812859199607661063259427057963080700867599520742608548755025262122915843207766004929559131103169835977172932706230286461225361745715204062065025
| 2025-04-16T21:13:40
|
DS_oqqwzogut1on_0
| 1
|
CASTEP
|
DFT
| -3,380.645348
|
[
[
-0.00633,
0.00732,
-0.00111
],
[
0.00633,
-0.00732,
0.00111
]
] |
[
[
-0.14909692144041672,
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],
[
0.05520851666600759,
0.019241303931516393,
-0.006842888510894021
],
[
0.09440392541559184,
-0.006842888510894021,
-0.08852727810646757
]
] | true
| null | null | null | null | null | 0.009741
| 0.009741
| null |
CO_9081600460838412256277807
|
9081600460838412256277807459451977623619464044185126762888747909231588339723585556843180901474185004274005822820861326701808668932114991020909979183652370
|
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|
[
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[
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[
-0.01759,
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[
[
0,
0,
0
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[
1.597767,
0.90800884,
2.57721817
]
] |
[
true,
true,
true
] |
Mg2
|
Mg
|
A
|
[
"Mg"
] |
[
1
] |
[
12,
12
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
"_378"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
|
data/MD/5367/MD_6927625973489867619285367.json
| null |
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|
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_5120882693126594329131539
|
5120882693126594329131539482735483849748831218891367216484733076879337609863202084522134562672713175317480066932548062665579826711271818228206468655118347
| 2025-04-16T21:52:07
|
DS_oqqwzogut1on_0
| 1
|
CASTEP
|
DFT
| -3,380.645904
|
[
[
0.00648,
0.00595,
-0.00049
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[
-0.00648,
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0.00049
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[
[
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[
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-0.022581995997487107
],
[
-0.02771023250386347,
-0.022581995997487107,
-0.08595565197368531
]
] | true
| null | null | null | null | null | 0.008811
| 0.008811
| null |
CO_1008519146045521204055192
|
10085191460455212040551925168411820569359586743570764882286345561769018529485121386755102405720424681053458157133915727031178251173013515281607145469868002
|
8379912482823494121153563225766007110101305687529964420426100434444084318109004207224602648933935844613914660427074853273213014357868377965737765891315984
|
[
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[
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[
0.004797,
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5.18896
]
] |
[
[
0,
0,
0
],
[
1.61642317,
0.93847535,
2.60483734
]
] |
[
true,
true,
true
] |
Mg2
|
Mg
|
A
|
[
"Mg"
] |
[
1
] |
[
12,
12
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
"_264"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
|
data/MD/5367/MD_6927625973489867619285367.json
| null |
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|
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_1080924161636483586732603
|
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| 2025-04-16T17:27:48
|
DS_oqqwzogut1on_0
| 1
|
CASTEP
|
DFT
| -3,380.645424
|
[
[
-0.01267,
0.0096,
-0.00013
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[
0.01267,
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0.00013
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[
[
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[
0.09450217349063214,
0.03680380736744608,
0.01324682847046831
],
[
0.017183774898672843,
0.01324682847046831,
0.06232811435158364
]
] | true
| null | null | null | null | null | 0.015897
| 0.015897
| null |
CO_1073320479183163840942065
|
10733204791831638409420651880531447399333028252976494350980594636099082586275304032425901699003864312316104798431530818738641119074593960382962799631591663
|
259860145500873275486085621185422400312940103929422654763278977894960896079617203316745318072330668394290335224284716195005169812518727265508166706372070
|
[
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[
1.602298,
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[
-0.003198,
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5.147532
]
] |
[
[
0,
0,
0
],
[
1.60816133,
0.89831501,
2.56686133
]
] |
[
true,
true,
true
] |
Mg2
|
Mg
|
A
|
[
"Mg"
] |
[
1
] |
[
12,
12
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
"_330"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
|
data/MD/5367/MD_6927625973489867619285367.json
| null |
{"config_type": "hcp_Mg_geomopti_randshear_pm_0.01_product_symm_k0p012", "hash": "6927625973489867619285367523599704390955834310279987497726844076469849483829271663341238719225397964965507443819725361962085498681750803927285316837990662", "id": "MD_6927625973489867619285367"}
|
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_1081480715187256000069906
|
10814807151872560000699060151097023770101412438445329463924323355324576528089540535676874344560435193815082303616703054141589233527298385369326070168117424
| 2025-04-16T17:03:14
|
DS_oqqwzogut1on_0
| 1
|
CASTEP
|
DFT
| -3,380.645881
|
[
[
-0.00969,
0.00138,
0.00042
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[
0.00969,
-0.00138,
-0.00042
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[
[
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[
0.07181152899691075,
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0.009813825525245309
],
[
-0.031722307729284284,
0.009813825525245309,
0.1889794349205166
]
] | true
| null | null | null | null | null | 0.009797
| 0.009797
| null |
CO_1072619047001494671452729
|
10726190470014946714527299312405639875692008325341305390785508447369766545017585477641206827877834350900398323249754641293505350924174667377623161830245055
|
9085096356663689357394596843123692482484881748252708455509253904151013284526251269842101202381450006045675679932232018518852556835178658553373710606313385
|
[
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1.607095,
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[
1.591104,
2.750333,
0.005179
],
[
0.004797,
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5.126817
]
] |
[
[
0,
0,
0
],
[
1.59883283,
0.90616184,
2.5703135
]
] |
[
true,
true,
true
] |
Mg2
|
Mg
|
A
|
[
"Mg"
] |
[
1
] |
[
12,
12
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
"_43"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
|
data/MD/5367/MD_6927625973489867619285367.json
| null |
{"config_type": "hcp_Mg_geomopti_randshear_pm_0.01_product_symm_k0p012", "hash": "6927625973489867619285367523599704390955834310279987497726844076469849483829271663341238719225397964965507443819725361962085498681750803927285316837990662", "id": "MD_6927625973489867619285367"}
|
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_1081438722567896225113853
|
10814387225678962251138537609982699798053873317079698362027355686770473088233978962581539884709960415047706929841023153051198123634216585774781405441034686
| 2025-04-16T17:07:03
|
DS_oqqwzogut1on_0
| 1
|
CASTEP
|
DFT
| -3,380.646382
|
[
[
-0.01,
0.00106,
-0.00076
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[
0.01,
-0.00106,
0.00076
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[
[
0.049467539242690324,
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0.05931549101278565
],
[
0.07802728101305072,
0.07959845449151202,
0.030316093323289668
],
[
0.05931549101278565,
0.030316093323289668,
0.0694917646449745
]
] | true
| null | null | null | null | null | 0.010085
| 0.010085
| null |
CO_7601684301706325162131951
|
7601684301706325162131951625804240653840460387294458068050021408227606512489942395125465176782192489387354131225475058525745846291645410865987821934824321
|
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|
[
[
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[
1.587906,
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],
[
-0.009595,
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5.168246
]
] |
[
[
0,
0,
0
],
[
1.58843883,
0.90016134,
2.56513466
]
] |
[
true,
true,
true
] |
Mg2
|
Mg
|
A
|
[
"Mg"
] |
[
1
] |
[
12,
12
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
"_10"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
|
data/MD/5367/MD_6927625973489867619285367.json
| null |
{"config_type": "hcp_Mg_geomopti_randshear_pm_0.01_product_symm_k0p012", "hash": "6927625973489867619285367523599704390955834310279987497726844076469849483829271663341238719225397964965507443819725361962085498681750803927285316837990662", "id": "MD_6927625973489867619285367"}
|
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_5168115692639054108859300
|
5168115692639054108859300230143685440118404451352454545854500715001038054373970837392671326508181506431399674553442206077344463835752211956050748666595064
| 2025-04-16T20:16:22
|
DS_oqqwzogut1on_0
| 1
|
CASTEP
|
DFT
| -3,380.643196
|
[
[
-0.00295,
0.00946,
0.00141
],
[
0.00295,
-0.00946,
-0.00141
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] |
[
[
-0.28868659618996645,
0.025177617307654544,
-0.01163225388796565
],
[
0.025177617307654544,
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0.10249796172879896
],
[
-0.01163225388796565,
0.10249796172879896,
-0.14179539993436094
]
] | true
| null | null | null | null | null | 0.010009
| 0.010009
| null |
CO_1068352643091814584787355
|
1068352643091814584787355587138656971769681862484485680898756892510174627203732271057086342174921219679123051949603320848748871144275483288289708780103188
|
8853354966135501429018698272309072059199066274015938628928902819818664210029689460912025940756128502442063799617099853477831871284081406851784277274195923
|
[
[
1.623086,
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],
[
1.616689,
2.772491,
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],
[
0.001599,
-0.041546,
5.18896
]
] |
[
[
0,
0,
0
],
[
1.61962083,
0.89969952,
2.58412297
]
] |
[
true,
true,
true
] |
Mg2
|
Mg
|
A
|
[
"Mg"
] |
[
1
] |
[
12,
12
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
"_143"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
|
data/MD/5367/MD_6927625973489867619285367.json
| null |
{"config_type": "hcp_Mg_geomopti_randshear_pm_0.01_product_symm_k0p012", "hash": "6927625973489867619285367523599704390955834310279987497726844076469849483829271663341238719225397964965507443819725361962085498681750803927285316837990662", "id": "MD_6927625973489867619285367"}
|
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_1084666677537309306503967
|
10846666775373093065039675931514852939528366752952078843212580737421302203526512589677100635865273815665807935314338985550850057284756963970256463903571100
| 2025-04-16T15:43:54
|
DS_oqqwzogut1on_0
| 1
|
CASTEP
|
DFT
| -3,380.644799
|
[
[
0.01304,
0.01014,
-0.00146
],
[
-0.01304,
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0.00146
]
] |
[
[
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[
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0.004389905871625412
],
[
-0.08828073105526553,
0.004389905871625412,
0.08701159381617501
]
] | true
| null | null | null | null | null | 0.016583
| 0.016583
| null |
CO_3015426485114895284426820
|
301542648511489528442682044169274698187009137822005399911705271812660111608641271363450811901692054668038464851230249415491912066731962442293963470107940
|
11667381159942889160234716026994159056566405391608821579215941172828332011109886929288272431428666011445082771303755629325548756537847335335878959716298674
|
[
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[
1.619888,
2.766952,
0.020714
],
[
0.014392,
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5.157889
]
] |
[
[
0,
0,
0
],
[
1.61962134,
0.9338595,
2.60138483
]
] |
[
true,
true,
true
] |
Mg2
|
Mg
|
A
|
[
"Mg"
] |
[
1
] |
[
12,
12
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
"_313"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
|
data/MD/5367/MD_6927625973489867619285367.json
| null |
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|
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_5229193046502080940805115
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| 2025-04-16T19:56:37
|
DS_oqqwzogut1on_0
| 1
|
CASTEP
|
DFT
| -3,380.642912
|
[
[
0.00003,
0.00911,
-0.0001
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[
-0.00003,
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0.0001
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[
[
0.21530587620773406,
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[
0.00009750907714280968,
0.37685258129498145,
-0.007674047712230698
],
[
0.01382295344863796,
-0.007674047712230698,
0.30992246186561234
]
] | true
| null | null | null | null | null | 0.009111
| 0.009111
| null |
CO_3209752164094941760914709
|
3209752164094941760914709737573485247938093492408774881481588916080961152408103424972580390984607540410581898876087820522041779654223226117218842926423699
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[
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[
[
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[
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] |
[
true,
true,
true
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Mg2
|
Mg
|
A
|
[
"Mg"
] |
[
1
] |
[
12,
12
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
"_325"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
|
data/MD/5367/MD_6927625973489867619285367.json
| null |
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|
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_5238808855239669342727832
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5238808855239669342727832470287220805222389470222285930970365357604677861995802123051040964943090725978538332941863582029770984200920050234255950618889232
| 2025-04-16T17:13:10
|
DS_oqqwzogut1on_0
| 1
|
CASTEP
|
DFT
| -3,380.645051
|
[
[
0.0077,
0.01211,
0.00021
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[
-0.0077,
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[
[
-0.01185659627018509,
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[
-0.060189446365772226,
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0.00034892269023687546
],
[
0.016871371892650994,
0.00034892269023687546,
0.2016095629782273
]
] | true
| null | null | null | null | null | 0.014352
| 0.014352
| null |
CO_1334836127456042867322100
|
1334836127456042867322100037989611667681083205404961148691130838943698340909186930082795789616029909688780704952816327946748021334593408794589686130234978
|
10786016379718434668308410022270489353384131725239008807761255086701146078788835008535223669594773536281919132318815169990125734972421073509741369360650081
|
[
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[
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[
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5.126817
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[
[
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0,
0
],
[
1.60762767,
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2.5582295
]
] |
[
true,
true,
true
] |
Mg2
|
Mg
|
A
|
[
"Mg"
] |
[
1
] |
[
12,
12
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
"_157"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
|
data/MD/5367/MD_6927625973489867619285367.json
| null |
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|
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_1088248713906156483944480
|
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| 2025-04-16T15:14:03
|
DS_oqqwzogut1on_0
| 1
|
CASTEP
|
DFT
| -3,380.644985
|
[
[
0.00517,
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-0.00062
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[
-0.00517,
0.00287,
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[
[
0.20323201957498774,
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[
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0.03815083304307289
],
[
-0.09120322373523577,
0.03815083304307289,
0.13582495092027927
]
] | true
| null | null | null | null | null | 0.005946
| 0.005946
| null |
CO_4959630116440194227384070
|
4959630116440194227384070891534776507639707689582044868311861414659367889653235700413104679694193206849619924447562358567126969556069021115560066872733844
|
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|
[
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[
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[
0.014392,
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5.168246
]
] |
[
[
0,
0,
0
],
[
1.59296967,
0.91539467,
2.60311099
]
] |
[
true,
true,
true
] |
Mg2
|
Mg
|
A
|
[
"Mg"
] |
[
1
] |
[
12,
12
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
"_111"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
|
data/MD/5367/MD_6927625973489867619285367.json
| null |
{"config_type": "hcp_Mg_geomopti_randshear_pm_0.01_product_symm_k0p012", "hash": "6927625973489867619285367523599704390955834310279987497726844076469849483829271663341238719225397964965507443819725361962085498681750803927285316837990662", "id": "MD_6927625973489867619285367"}
|
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_5274246043208015503297761
|
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| 2025-04-16T16:54:28
|
DS_oqqwzogut1on_0
| 1
|
CASTEP
|
DFT
| -3,380.645129
|
[
[
0.01715,
0.00193,
-0.00174
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[
-0.01715,
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0.00174
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[
[
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],
[
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-0.022972264148409062,
-0.0025035465266168536
],
[
-0.06274533282037126,
-0.0025035465266168536,
-0.09635039781574847
]
] | true
| null | null | null | null | null | 0.017346
| 0.017346
| null |
CO_1024371527175855642069571
|
1024371527175855642069571652502682705513079526695020924371234438760303453074358450020354352496235355102370707878356608089540146619471207383969222088213535
|
7093817533843555135548218224364977276604476937821664214802087716685311217372506609034939068693125258722106890029796564008100767157681853723707259381741926
|
[
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[
1.618289,
2.791879,
0.020714
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[
0.011194,
0.00277,
5.209675
]
] |
[
[
0,
0,
0
],
[
1.61322534,
0.95047784,
2.6238255
]
] |
[
true,
true,
true
] |
Mg2
|
Mg
|
A
|
[
"Mg"
] |
[
1
] |
[
12,
12
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
"_262"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
|
data/MD/5367/MD_6927625973489867619285367.json
| null |
{"config_type": "hcp_Mg_geomopti_randshear_pm_0.01_product_symm_k0p012", "hash": "6927625973489867619285367523599704390955834310279987497726844076469849483829271663341238719225397964965507443819725361962085498681750803927285316837990662", "id": "MD_6927625973489867619285367"}
|
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_5295223828492395346015028
|
5295223828492395346015028343707093552736155183110717513977485722413097553715132736046701696621655509421221543096875290476463864436772277897731361653491383
| 2025-04-16T21:44:51
|
DS_oqqwzogut1on_0
| 1
|
CASTEP
|
DFT
| -3,380.64598
|
[
[
-0.00197,
0.00124,
0.00073
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[
0.00197,
-0.00124,
-0.00073
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[
[
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[
0.02697093443108889,
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0.03402536442521324
],
[
-0.10092120627445074,
0.03402536442521324,
-0.04652156242097372
]
] | true
| null | null | null | null | null | 0.00244
| 0.00244
| null |
CO_6633528207643568052714028
|
6633528207643568052714028636549197017090236874186212233694052964780765197868864575442910920853874724788499007671572804371198171780136568365750811034274797
|
12378793565630870217463832809497688334412098388184850800492601629445483158988561393621146270535568335504384900116990984697409187727034215952988308514935928
|
[
[
1.602298,
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[
1.595901,
2.753103,
0.015536
],
[
0.01759,
-0.013849,
5.199318
]
] |
[
[
0,
0,
0
],
[
1.60682833,
0.90708534,
2.62382599
]
] |
[
true,
true,
true
] |
Mg2
|
Mg
|
A
|
[
"Mg"
] |
[
1
] |
[
12,
12
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
"_269"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
|
data/MD/5367/MD_6927625973489867619285367.json
| null |
{"config_type": "hcp_Mg_geomopti_randshear_pm_0.01_product_symm_k0p012", "hash": "6927625973489867619285367523599704390955834310279987497726844076469849483829271663341238719225397964965507443819725361962085498681750803927285316837990662", "id": "MD_6927625973489867619285367"}
|
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_1090458758032970179530896
|
10904587580329701795308969720914034360559405616257963620467755766212674368771776124300431314831936733955835890009683822089538357581421677225261683612008456
| 2025-04-16T20:26:39
|
DS_oqqwzogut1on_0
| 1
|
CASTEP
|
DFT
| -3,380.646001
|
[
[
-0.00974,
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-0.001
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[
0.00974,
0.01163,
0.001
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[
[
0.10484524976114237,
0.07579169162904398,
0.06218171983799597
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[
0.07579169162904398,
-0.07724799096016997,
0.0032956394534937156
],
[
0.06218171983799597,
0.0032956394534937156,
-0.06795281050364743
]
] | true
| null | null | null | null | null | 0.015203
| 0.015203
| null |
CO_2614862186066306069224945
|
2614862186066306069224945167187995670824890140122990566101814039790168190294076648230778021653409167353658731415901380872913206667604554449168285878687133
|
2227662840856413482021348176918977255159175897326693736231169861870240945770132008480769206255877542876208935182875158218949379119932349793184873875449368
|
[
[
1.591104,
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[
1.575113,
2.766952,
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],
[
-0.011194,
-0.00277,
5.209675
]
] |
[
[
0,
0,
0
],
[
1.57484633,
0.91170185,
2.5858495
]
] |
[
true,
true,
true
] |
Mg2
|
Mg
|
A
|
[
"Mg"
] |
[
1
] |
[
12,
12
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
"_29"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
|
data/MD/5367/MD_6927625973489867619285367.json
| null |
{"config_type": "hcp_Mg_geomopti_randshear_pm_0.01_product_symm_k0p012", "hash": "6927625973489867619285367523599704390955834310279987497726844076469849483829271663341238719225397964965507443819725361962085498681750803927285316837990662", "id": "MD_6927625973489867619285367"}
|
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_1091433390055899072769774
|
10914333900558990727697742742402189067553686844697777672796387260245634061288904378214325848473581668550974168958462069746537496255359102447891680968623072
| 2025-04-16T18:52:09
|
DS_oqqwzogut1on_0
| 1
|
CASTEP
|
DFT
| -3,380.644993
|
[
[
-0.00418,
0.01272,
-0.00103
],
[
0.00418,
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0.00103
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] |
[
[
-0.20576450839581215,
0.04111954294711276,
0.07853355407545506
],
[
0.04111954294711276,
0.026533177645081032,
-0.020482434620707653
],
[
0.07853355407545506,
-0.020482434620707653,
-0.09816528331482675
]
] | true
| null | null | null | null | null | 0.013429
| 0.013429
| null |
CO_1047379853141705689343055
|
10473798531417056893430554074877156585217209140406181536281122575718350622122112793588435433343024031685159539913518148477910381451792148865728293547843759
|
1509542156884453059491831636278187323295685410592068108765137499952384499625696619050143945745717346766136706923171751711325289031888845640913281841745176
|
[
[
1.619888,
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[
1.610293,
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],
[
-0.014392,
0.008309,
5.209675
]
] |
[
[
0,
0,
0
],
[
1.60629533,
0.91170133,
2.58412284
]
] |
[
true,
true,
true
] |
Mg2
|
Mg
|
A
|
[
"Mg"
] |
[
1
] |
[
12,
12
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
"_310"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
|
data/MD/5367/MD_6927625973489867619285367.json
| null |
{"config_type": "hcp_Mg_geomopti_randshear_pm_0.01_product_symm_k0p012", "hash": "6927625973489867619285367523599704390955834310279987497726844076469849483829271663341238719225397964965507443819725361962085498681750803927285316837990662", "id": "MD_6927625973489867619285367"}
|
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_5297728646235405337900626
|
5297728646235405337900626099910447306435570792941619862751282758169953658577470162983993360265333343641340945891711708029766851717300115406638030758375351
| 2025-04-16T15:42:56
|
DS_oqqwzogut1on_0
| 1
|
CASTEP
|
DFT
| -3,380.644938
|
[
[
-0.00892,
0.00925,
-0.00183
],
[
0.00892,
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0.00183
]
] |
[
[
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[
0.08480119947737241,
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| 0.01298
| null |
CO_3426675023886424352388380
|
342667502388642435238838027256549741971878310044539467064529585366779486536055737095220791612028253427150187750216334740418830545351569999967819055378849
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[
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[
[
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[
1.59590083,
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[
true,
true,
true
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Mg2
|
Mg
|
A
|
[
"Mg"
] |
[
1
] |
[
12,
12
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
"_369"
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data/MD/4357/MD_1024398629573454165794357.json
|
data/MD/5367/MD_6927625973489867619285367.json
| null |
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|
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
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PO_5303170010568501661998225
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5303170010568501661998225389079337916883471167738224940477293996038784779220863808972896701337768124487252752212487443180212398277892308557295450740514831
| 2025-04-16T18:04:50
|
DS_oqqwzogut1on_0
| 1
|
CASTEP
|
DFT
| -3,380.644324
|
[
[
0.00147,
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-0.00147,
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[
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[
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],
[
0.015240715287249018,
0.03795999170830212,
-0.1752339084194216
]
] | true
| null | null | null | null | null | 0.008455
| 0.008455
| null |
CO_8247529807025926782799657
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[
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[
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[
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] |
[
true,
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true
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Mg2
|
Mg
|
A
|
[
"Mg"
] |
[
1
] |
[
12,
12
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
"_38"
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data/MD/4357/MD_1024398629573454165794357.json
|
data/MD/5367/MD_6927625973489867619285367.json
| null |
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|
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_1093148989093083732217320
|
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| 2025-04-16T16:59:46
|
DS_oqqwzogut1on_0
| 1
|
CASTEP
|
DFT
| -3,380.645604
|
[
[
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0.00038
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[
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[
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[
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0.06602828797482858
],
[
0.05028571531771488,
0.06602828797482858,
-0.12138835496272002
]
] | true
| null | null | null | null | null | 0.002841
| 0.002841
| null |
CO_4503066632695630287881749
|
4503066632695630287881749183583820893421854017998867074343887268938695047304111951751289950027922009268887905280109498607731526652801703312279056518753564
|
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[
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[
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[
[
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0
],
[
1.6041635,
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] |
[
true,
true,
true
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Mg2
|
Mg
|
A
|
[
"Mg"
] |
[
1
] |
[
12,
12
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
"_404"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
|
data/MD/5367/MD_6927625973489867619285367.json
| null |
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|
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_1037388451770003683718581
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| 2025-04-16T17:29:14
|
DS_oqqwzogut1on_0
| 1
|
CASTEP
|
DFT
| -3,380.645715
|
[
[
0.00196,
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[
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[
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],
[
-0.05993481798327764,
-0.0015777000780519913,
0.022278846229451994
]
] | true
| null | null | null | null | null | 0.014742
| 0.014742
| null |
CO_1076577886356758161918260
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10765778863567581619182601121223535317870185371804422427561924064196763082809132941030813171350226261439782926703243822159035622778873224798562082554568001
|
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|
[
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[
1.591104,
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[
0.009595,
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5.157889
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] |
[
[
0,
0,
0
],
[
1.5948355,
0.9370912,
2.5944805
]
] |
[
true,
true,
true
] |
Mg2
|
Mg
|
A
|
[
"Mg"
] |
[
1
] |
[
12,
12
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
"_494"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
|
data/MD/5367/MD_6927625973489867619285367.json
| null |
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|
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_1093925698205696383342970
|
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| 2025-04-16T18:08:49
|
DS_oqqwzogut1on_0
| 1
|
CASTEP
|
DFT
| -3,380.645478
|
[
[
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0.01237,
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[
[
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[
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],
[
0.05317405197631265,
-0.05442344148974474,
0.10207252332868032
]
] | true
| null | null | null | null | null | 0.012865
| 0.012865
| null |
CO_8241028455461843532961792
|
8241028455461843532961792326508163899210427725626710738639397971643902672311595841020785090624478296123315669682288766410823185069412683298628398692482835
|
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|
[
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[
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[
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] |
[
[
0,
0,
0
],
[
1.59296983,
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2.56168235
]
] |
[
true,
true,
true
] |
Mg2
|
Mg
|
A
|
[
"Mg"
] |
[
1
] |
[
12,
12
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
"_85"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
|
data/MD/5367/MD_6927625973489867619285367.json
| null |
{"config_type": "hcp_Mg_geomopti_randshear_pm_0.01_product_symm_k0p012", "hash": "6927625973489867619285367523599704390955834310279987497726844076469849483829271663341238719225397964965507443819725361962085498681750803927285316837990662", "id": "MD_6927625973489867619285367"}
|
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_5340250507036056880520420
|
5340250507036056880520420464456737184742446933808048179196331933551366628083702337632347997003944843688713939184371074789644385714036046952663656519601048
| 2025-04-17T18:26:41
|
DS_oqqwzogut1on_0
| 1
|
CASTEP
|
DFT
| -3,380.646187
|
[
[
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0.00518,
-0.0006
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[
0.00636,
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0.0006
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[
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[
0.05468459553900012,
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-0.05029257031599077
],
[
0.020694377864299746,
-0.05029257031599077,
-0.13688723911761086
]
] | true
| null | null | null | null | null | 0.008224
| 0.008224
| null |
CO_4328177088374067458608286
|
4328177088374067458608286470001683608631121967857661975770688069857764433138270961404209912965251799140396827712697666135323787752086758495612894803411582
|
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|
[
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[
1.5975,
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[
-0.003198,
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5.220032
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] |
[
[
0,
0,
0
],
[
1.60016533,
0.92047251,
2.61174235
]
] |
[
true,
true,
true
] |
Mg2
|
Mg
|
A
|
[
"Mg"
] |
[
1
] |
[
12,
12
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
"_70"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
|
data/MD/5367/MD_6927625973489867619285367.json
| null |
{"config_type": "hcp_Mg_geomopti_randshear_pm_0.01_product_symm_k0p012", "hash": "6927625973489867619285367523599704390955834310279987497726844076469849483829271663341238719225397964965507443819725361962085498681750803927285316837990662", "id": "MD_6927625973489867619285367"}
|
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_5343880146796985870384128
|
534388014679698587038412814411541901460194736920191122591063458879614952087995618812442721393810462589923762729885590118649543265095147765359714648874860
| 2025-04-16T16:26:57
|
DS_oqqwzogut1on_0
| 1
|
CASTEP
|
DFT
| -3,380.645971
|
[
[
0.01217,
0.00013,
0.00016
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[
-0.01217,
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[
[
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[
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0.018941810178328612
],
[
0.010543717364831028,
0.018941810178328612,
-0.16596716132727288
]
] | true
| null | null | null | null | null | 0.012172
| 0.012172
| null |
CO_9995412165164347561837594
|
9995412165164347561837594192311914330079229473013470446893493171553333314193213651986736548891402341636126681158370914470861019897440012507664773015653057
|
12813570914494803926381861746022485319133778086660224391537443888318961041972196549010227314986580664078856532506543805800710756630724025308880949209876769
|
[
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[
1.608694,
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[
-0.001599,
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5.230389
]
] |
[
[
0,
0,
0
],
[
1.60043217,
0.93755268,
2.61001616
]
] |
[
true,
true,
true
] |
Mg2
|
Mg
|
A
|
[
"Mg"
] |
[
1
] |
[
12,
12
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
"_309"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
|
data/MD/5367/MD_6927625973489867619285367.json
| null |
{"config_type": "hcp_Mg_geomopti_randshear_pm_0.01_product_symm_k0p012", "hash": "6927625973489867619285367523599704390955834310279987497726844076469849483829271663341238719225397964965507443819725361962085498681750803927285316837990662", "id": "MD_6927625973489867619285367"}
|
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_1037472359273486572615615
|
10374723592734865726156153350518213191405730058106661787336321819502833717145777116176143337495929469299607181894493093386133552107453633238265160064834210
| 2025-04-16T20:47:27
|
DS_oqqwzogut1on_0
| 1
|
CASTEP
|
DFT
| -3,380.646676
|
[
[
-0.00441,
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[
0.00441,
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0.00033
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[
[
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[
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0.028457605255483978
],
[
0.06328085932582586,
0.028457605255483978,
0.04156624952269113
]
] | true
| null | null | null | null | null | 0.004904
| 0.004904
| null |
CO_5290626428344506044241134
|
5290626428344506044241134064007883340737588728701877845170850196499912079468619728894012155940630788954725289864624379387414118107400849886701661290954835
|
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|
[
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[
1.5975,
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[
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5.157889
]
] |
[
[
0,
0,
0
],
[
1.59483483,
0.91493302,
2.55995616
]
] |
[
true,
true,
true
] |
Mg2
|
Mg
|
A
|
[
"Mg"
] |
[
1
] |
[
12,
12
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
"_448"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
|
data/MD/5367/MD_6927625973489867619285367.json
| null |
{"config_type": "hcp_Mg_geomopti_randshear_pm_0.01_product_symm_k0p012", "hash": "6927625973489867619285367523599704390955834310279987497726844076469849483829271663341238719225397964965507443819725361962085498681750803927285316837990662", "id": "MD_6927625973489867619285367"}
|
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_5355324716711941523097992
|
535532471671194152309799269144471869680690405239472492606482825760207433302448103521646095021222946902269094505095395687177300940309183781598984278045894
| 2025-04-16T15:44:28
|
DS_oqqwzogut1on_0
| 1
|
CASTEP
|
DFT
| -3,380.644802
|
[
[
0.00051,
0.00818,
0.00107
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[
-0.00051,
-0.00818,
-0.00107
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] |
[
[
0.10350552233684525,
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0.04145023164178999
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[
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0.09359338817755188
],
[
0.04145023164178999,
0.09359338817755188,
0.20628648661705867
]
] | true
| null | null | null | null | null | 0.008265
| 0.008265
| null |
CO_6465147201542954913776820
|
6465147201542954913776820101330373081136730696472188431357725575475964852213617200964669906880347194183895339460376202658724826887879769682059923014540563
|
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[
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[
1.599099,
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[
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[
[
0,
0,
0
],
[
1.594835,
0.90108466,
2.54787231
]
] |
[
true,
true,
true
] |
Mg2
|
Mg
|
A
|
[
"Mg"
] |
[
1
] |
[
12,
12
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
"_99"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
|
data/MD/5367/MD_6927625973489867619285367.json
| null |
{"config_type": "hcp_Mg_geomopti_randshear_pm_0.01_product_symm_k0p012", "hash": "6927625973489867619285367523599704390955834310279987497726844076469849483829271663341238719225397964965507443819725361962085498681750803927285316837990662", "id": "MD_6927625973489867619285367"}
|
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_1096066756170238605419681
|
10960667561702386054196812088804949620988397456172975477616954844538848380871476268486790019341047714132056995035321275577868504474772411703556536590011148
| 2025-04-16T21:43:25
|
DS_oqqwzogut1on_0
| 1
|
CASTEP
|
DFT
| -3,380.644698
|
[
[
0.00192,
0.0025,
-0.00062
],
[
-0.00192,
-0.0025,
0.00062
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[
[
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],
[
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-0.05355578830225384
],
[
-0.07005145399013633,
-0.05355578830225384,
-0.17030103613353828
]
] | true
| null | null | null | null | null | 0.003213
| 0.003213
| null |
CO_8518548720421053233104563
|
8518548720421053233104563867764454427643248374872306610425165359920191768459776968560180702197764297755098034004612197059741092773942315895765098048702961
|
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|
[
[
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0
],
[
1.611892,
2.7808,
0.041429
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[
0.012793,
0.022158,
5.220032
]
] |
[
[
0,
0,
0
],
[
1.6161565,
0.94170718,
2.63763535
]
] |
[
true,
true,
true
] |
Mg2
|
Mg
|
A
|
[
"Mg"
] |
[
1
] |
[
12,
12
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
"_110"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
|
data/MD/5367/MD_6927625973489867619285367.json
| null |
{"config_type": "hcp_Mg_geomopti_randshear_pm_0.01_product_symm_k0p012", "hash": "6927625973489867619285367523599704390955834310279987497726844076469849483829271663341238719225397964965507443819725361962085498681750803927285316837990662", "id": "MD_6927625973489867619285367"}
|
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_1095498071690973820331782
|
10954980716909738203317823258270827471681373287691159484524587672451146186784835521203942787206528015940813968293335450005197409025975373999815587639551432
| 2025-04-16T20:15:53
|
DS_oqqwzogut1on_0
| 1
|
CASTEP
|
DFT
| -3,380.644906
|
[
[
0.00437,
0.00298,
0.00061
],
[
-0.00437,
-0.00298,
-0.00061
]
] |
[
[
-0.21628881005431647,
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0.04829945070501488
],
[
-0.03903465307250846,
-0.13755947110323094,
0.052195614508001933
],
[
0.04829945070501488,
0.052195614508001933,
-0.061142275169014354
]
] | true
| null | null | null | null | null | 0.005324
| 0.005324
| null |
CO_2182854140161796310687612
|
2182854140161796310687612978573715453608547820661080653401859883253374409484610623074848337661934241040679738082696877878179144274715223636866160868295664
|
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|
[
[
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[
1.618289,
2.791879,
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],
[
-0.007995,
-0.019388,
5.168246
]
] |
[
[
0,
0,
0
],
[
1.61109317,
0.92647352,
2.56513465
]
] |
[
true,
true,
true
] |
Mg2
|
Mg
|
A
|
[
"Mg"
] |
[
1
] |
[
12,
12
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
"_429"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
|
data/MD/5367/MD_6927625973489867619285367.json
| null |
{"config_type": "hcp_Mg_geomopti_randshear_pm_0.01_product_symm_k0p012", "hash": "6927625973489867619285367523599704390955834310279987497726844076469849483829271663341238719225397964965507443819725361962085498681750803927285316837990662", "id": "MD_6927625973489867619285367"}
|
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_1038662198104130877830708
|
1038662198104130877830708727660718546326468130418024660625215271197712769710818510840305156583457220527654032992835224619551031183516848174419801528179657
| 2025-04-16T22:03:29
|
DS_oqqwzogut1on_0
| 1
|
CASTEP
|
DFT
| -3,380.646494
|
[
[
0.00535,
-0.00335,
-0.00017
],
[
-0.00535,
0.00335,
0.00017
]
] |
[
[
0.1443847194917051,
-0.04361935916381061,
-0.032405094739043856
],
[
-0.04361935916381061,
0.09604262307622437,
-0.026749113479376387
],
[
-0.032405094739043856,
-0.026749113479376387,
-0.03550615722331747
]
] | true
| null | null | null | null | null | 0.006315
| 0.006315
| null |
CO_1170105818895598448165372
|
11701058188955984481653727480191099466889668604930023402014765751814683985903659001286652752068633237357839381521790791678130475928107884438699147902462804
|
5806965472772914053572303026242214601557185267685926421717273465455058977959034333622858583449544150302595416531505508583476321216373174633115831644388842
|
[
[
1.57991,
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0
],
[
1.589505,
2.764182,
0.020714
],
[
0.006396,
0.011079,
5.209675
]
] |
[
[
0,
0,
0
],
[
1.58950467,
0.93247467,
2.61864684
]
] |
[
true,
true,
true
] |
Mg2
|
Mg
|
A
|
[
"Mg"
] |
[
1
] |
[
12,
12
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
"_451"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
|
data/MD/5367/MD_6927625973489867619285367.json
| null |
{"config_type": "hcp_Mg_geomopti_randshear_pm_0.01_product_symm_k0p012", "hash": "6927625973489867619285367523599704390955834310279987497726844076469849483829271663341238719225397964965507443819725361962085498681750803927285316837990662", "id": "MD_6927625973489867619285367"}
|
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_5388741653488077600374451
|
5388741653488077600374451548569146843895875580708769293015857841899948373519345973762100783469229378827291844399238772192218708265602994984593377318338922
| 2025-04-16T17:41:29
|
DS_oqqwzogut1on_0
| 1
|
CASTEP
|
DFT
| -3,380.647042
|
[
[
0.00355,
-0.0017,
0.00011
],
[
-0.00355,
0.0017,
-0.00011
]
] |
[
[
0.08889894060039052,
-0.034783677027281495,
0.0330181782692358
],
[
-0.034783677027281495,
0.060504403624949084,
0.02808154153924993
],
[
0.0330181782692358,
0.02808154153924993,
0.04410196583905161
]
] | true
| null | null | null | null | null | 0.003938
| 0.003938
| null |
CO_1099180393070894866490432
|
10991803930708948664904329013326994150420033996475185423284441138864894138151534971299963391556136735297745283001393798830362265609901974802664284215274390
|
11132342448109636423044685154730465714355400488803610728155376432181280335399435615313131950345906143439797075344958746558027642598924186230536859610404339
|
[
[
1.587906,
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0
],
[
1.594302,
2.766952,
-0.015536
],
[
-0.004797,
-0.008309,
5.178603
]
] |
[
[
0,
0,
0
],
[
1.5897715,
0.92185767,
2.57894416
]
] |
[
true,
true,
true
] |
Mg2
|
Mg
|
A
|
[
"Mg"
] |
[
1
] |
[
12,
12
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
"_286"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
|
data/MD/5367/MD_6927625973489867619285367.json
| null |
{"config_type": "hcp_Mg_geomopti_randshear_pm_0.01_product_symm_k0p012", "hash": "6927625973489867619285367523599704390955834310279987497726844076469849483829271663341238719225397964965507443819725361962085498681750803927285316837990662", "id": "MD_6927625973489867619285367"}
|
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_1039266547666097153799710
|
10392665476660971537997109617513628012644727919287712568661650651396478415794067736017688421194380619235926066791988050185112106774442359707212520509849015
| 2025-04-16T18:59:47
|
DS_oqqwzogut1on_0
| 1
|
CASTEP
|
DFT
| -3,380.644934
|
[
[
0.00817,
-0.00777,
0.0007
],
[
-0.00817,
0.00777,
-0.0007
]
] |
[
[
0.06599017347361466,
-0.06539408116301765,
0.09078125224725771
],
[
-0.06539408116301765,
-0.021659819213546514,
0.05387407898132741
],
[
0.09078125224725771,
0.05387407898132741,
0.16290416199878682
]
] | true
| null | null | null | null | null | 0.011297
| 0.011297
| null |
CO_1115847093133013332002874
|
11158470931330133320028744149402253302088245923366025458247281202963683062981193698862370398784961812652006463485716217885503779076823161593342231195064653
|
38372355786153390689302957828909612998904249472192089693065543558261496577425365011365065138380263174272316629034892405126766018001438904533508231990686
|
[
[
1.586307,
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-0.005179
],
[
1.602298,
2.797419,
-0.041429
],
[
-0.014392,
-0.019388,
5.126817
]
] |
[
[
0,
0,
0
],
[
1.58977167,
0.93201352,
2.53406282
]
] |
[
true,
true,
true
] |
Mg2
|
Mg
|
A
|
[
"Mg"
] |
[
1
] |
[
12,
12
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
"_35"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
|
data/MD/5367/MD_6927625973489867619285367.json
| null |
{"config_type": "hcp_Mg_geomopti_randshear_pm_0.01_product_symm_k0p012", "hash": "6927625973489867619285367523599704390955834310279987497726844076469849483829271663341238719225397964965507443819725361962085498681750803927285316837990662", "id": "MD_6927625973489867619285367"}
|
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_5404348326492549606735906
|
5404348326492549606735906811678776430946191467404513262275204074935370178803008547984202803451430932679172801357281152227913053602512856907733567505356457
| 2025-04-16T20:59:49
|
DS_oqqwzogut1on_0
| 1
|
CASTEP
|
DFT
| -3,380.645162
|
[
[
0.00378,
0.01238,
-0.00104
],
[
-0.00378,
-0.01238,
0.00104
]
] |
[
[
-0.11336829560948837,
-0.013400788052567116,
0.09030396944605823
],
[
-0.013400788052567116,
0.11547048084540754,
-0.06347582318232921
],
[
0.09030396944605823,
-0.06347582318232921,
0.022813766710874945
]
] | true
| null | null | null | null | null | 0.012986
| 0.012986
| null |
CO_1189737923342333262900783
|
1189737923342333262900783717554094279507359400130626386190693772845345733028356815862485176023534924625222374118091422628949259792114099672705805544193382
|
13064455472381149150753562475354182038134691026346859056882587265927836079145895619024374872298738403684965653785805247434675777017662392051062160310026795
|
[
[
1.608694,
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-0.046607
],
[
1.611892,
2.747564,
0
],
[
-0.014392,
0.024927,
5.178603
]
] |
[
[
0,
0,
0
],
[
1.60363,
0.93016666,
2.57376585
]
] |
[
true,
true,
true
] |
Mg2
|
Mg
|
A
|
[
"Mg"
] |
[
1
] |
[
12,
12
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
"_212"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
|
data/MD/5367/MD_6927625973489867619285367.json
| null |
{"config_type": "hcp_Mg_geomopti_randshear_pm_0.01_product_symm_k0p012", "hash": "6927625973489867619285367523599704390955834310279987497726844076469849483829271663341238719225397964965507443819725361962085498681750803927285316837990662", "id": "MD_6927625973489867619285367"}
|
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_5413495749125760860001064
|
5413495749125760860001064379994582975160316730589780800386584135044815073799084407028822568425452213476446168479270792565864949367587869944637067664420574
| 2025-04-16T16:08:27
|
DS_oqqwzogut1on_0
| 1
|
CASTEP
|
DFT
| -3,380.6448
|
[
[
0.0034,
-0.00407,
-0.00074
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[
-0.0034,
0.00407,
0.00074
]
] |
[
[
-0.12289339620446055,
-0.011977532118060293,
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[
-0.011977532118060293,
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0.07969018730273097
],
[
-0.049470461942201505,
0.07969018730273097,
0.05407888870231694
]
] | true
| null | null | null | null | null | 0.005355
| 0.005355
| null |
CO_1746500146280962008037795
|
1746500146280962008037795081650020910907477789233548410278238262794364561439386755061843308427049335921439853753553768752605207328162397839069812869360338
|
7650308037251478124365046871343539272845828160957328601731117014083825321971287412057938736198686465298958265213520438923066364813802496234685670843781290
|
[
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[
1.607095,
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[
0.007995,
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5.137174
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[
[
0,
0,
0
],
[
1.6100265,
0.9200107,
2.57203931
]
] |
[
true,
true,
true
] |
Mg2
|
Mg
|
A
|
[
"Mg"
] |
[
1
] |
[
12,
12
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
"_350"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
|
data/MD/5367/MD_6927625973489867619285367.json
| null |
{"config_type": "hcp_Mg_geomopti_randshear_pm_0.01_product_symm_k0p012", "hash": "6927625973489867619285367523599704390955834310279987497726844076469849483829271663341238719225397964965507443819725361962085498681750803927285316837990662", "id": "MD_6927625973489867619285367"}
|
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_1099730491650329931746953
|
10997304916503299317469532970012425138292330588457698121147258666693908145668101476816170464269627823146208143239438188183116009023203777998823674596700747
| 2025-04-16T17:55:11
|
DS_oqqwzogut1on_0
| 1
|
CASTEP
|
DFT
| -3,380.643392
|
[
[
-0.00521,
-0.00168,
-0.00056
],
[
0.00521,
0.00168,
0.00056
]
] |
[
[
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0.027017963275101163,
0.06909220725321694
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[
0.027017963275101163,
-0.23551340311657848,
0.06986680784447619
],
[
0.06909220725321694,
0.06986680784447619,
-0.2283520787231911
]
] | true
| null | null | null | null | null | 0.005503
| 0.005503
| null |
CO_1260881321860380211167923
|
12608813218603802111679231720225396372044563802497796799377099934996944425173584794489391689349685545499177045936136116821003002167136838997421605147170246
|
5687563078067264915452637496801396651868371315629090745827690239840154028327838239824155279235368725793392904979468723685170043059699006477331160980725025
|
[
[
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[
1.603897,
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[
-0.012793,
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5.230389
]
] |
[
[
0,
0,
0
],
[
1.5996325,
0.91031703,
2.58584948
]
] |
[
true,
true,
true
] |
Mg2
|
Mg
|
A
|
[
"Mg"
] |
[
1
] |
[
12,
12
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
"_104"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
|
data/MD/5367/MD_6927625973489867619285367.json
| null |
{"config_type": "hcp_Mg_geomopti_randshear_pm_0.01_product_symm_k0p012", "hash": "6927625973489867619285367523599704390955834310279987497726844076469849483829271663341238719225397964965507443819725361962085498681750803927285316837990662", "id": "MD_6927625973489867619285367"}
|
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_1042185451153378052050613
|
10421854511533780520506137610835638490208452545893946903483378229761961972896658464591125977726203974824580420339389178987428933308199999613225491948895027
| 2025-04-16T21:12:41
|
DS_oqqwzogut1on_0
| 1
|
CASTEP
|
DFT
| -3,380.645212
|
[
[
-0.00296,
0.00188,
-0.00018
],
[
0.00296,
-0.00188,
0.00018
]
] |
[
[
-0.20485774437359938,
0.027441046948162937,
0.020662766435606446
],
[
0.027441046948162937,
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-0.03717706429571172
],
[
0.020662766435606446,
-0.03717706429571172,
-0.22241265724315792
]
] | true
| null | null | null | null | null | 0.003511
| 0.003511
| null |
CO_1156919099641863405821909
|
11569190996418634058219099805200057032638051239100069693708627314027148594534786354374927710518209562851823981061784805656286871441022032846416492156479617
|
1213107138415319876785905414298623302740654175063996357516142074253957540435027095274431722101334605559702619376101919963773883011409151119752407910177921
|
[
[
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[
1.603897,
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[
-0.003198,
0.016618,
5.230389
]
] |
[
[
0,
0,
0
],
[
1.60443,
0.92878152,
2.61519451
]
] |
[
true,
true,
true
] |
Mg2
|
Mg
|
A
|
[
"Mg"
] |
[
1
] |
[
12,
12
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
"_324"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
|
data/MD/5367/MD_6927625973489867619285367.json
| null |
{"config_type": "hcp_Mg_geomopti_randshear_pm_0.01_product_symm_k0p012", "hash": "6927625973489867619285367523599704390955834310279987497726844076469849483829271663341238719225397964965507443819725361962085498681750803927285316837990662", "id": "MD_6927625973489867619285367"}
|
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_5475040779432360516143799
|
5475040779432360516143799394758145923188326141184679221510527745026219184040665608886566378532230551972159523359760181546876468171876275487036513046797006
| 2025-04-16T20:39:54
|
DS_oqqwzogut1on_0
| 1
|
CASTEP
|
DFT
| -3,380.647061
|
[
[
-0.00192,
0.00183,
-0.00007
],
[
0.00192,
-0.00183,
0.00007
]
] |
[
[
0.026295327055098912,
0.018791100095757705,
0.0007515303937934535
],
[
0.018791100095757705,
0.055704989245475685,
-0.034160265881453614
],
[
0.0007515303937934535,
-0.034160265881453614,
0.10624299401480228
]
] | true
| null | null | null | null | null | 0.002653
| 0.002653
| null |
CO_7245151794978823886412513
|
7245151794978823886412513827003734268505826393431601838331150879080845055647416841666258959494407166115046825722703844701328783662991555483048342784416913
|
5891435436646515823603947034186822236120726270035748417810974408236277208486166688226978579274482614242466993506666368816897685025011698424892197432721129
|
[
[
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[
1.5975,
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[
0,
0.011079,
5.147532
]
] |
[
[
0,
0,
0
],
[
1.598566,
0.92416534,
2.57721834
]
] |
[
true,
true,
true
] |
Mg2
|
Mg
|
A
|
[
"Mg"
] |
[
1
] |
[
12,
12
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
"_394"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
|
data/MD/5367/MD_6927625973489867619285367.json
| null |
{"config_type": "hcp_Mg_geomopti_randshear_pm_0.01_product_symm_k0p012", "hash": "6927625973489867619285367523599704390955834310279987497726844076469849483829271663341238719225397964965507443819725361962085498681750803927285316837990662", "id": "MD_6927625973489867619285367"}
|
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_1101692992463218079162337
|
11016929924632180791623377766636155353804186078216801242186518917454624688316816501855088565920996139618010658591551339697731991934600044910475317844121781
| 2025-04-16T20:04:36
|
DS_oqqwzogut1on_0
| 1
|
CASTEP
|
DFT
| -3,380.645037
|
[
[
-0.00232,
0.00303,
0.00017
],
[
0.00232,
-0.00303,
-0.00017
]
] |
[
[
-0.19576306694860038,
0.013258319735761335,
-0.09470835633972273
],
[
0.013258319735761335,
-0.09276601972761567,
-0.01444043557174372
],
[
-0.09470835633972273,
-0.01444043557174372,
-0.0634149625887008
]
] | true
| null | null | null | null | null | 0.00382
| 0.00382
| null |
CO_4761673207302074491256014
|
4761673207302074491256014720401704351695116708272453267792391131967091253001943067463835632053288187860999320387958256610051367326196280625442878510703555
|
6683264252100971300495964081751840950602328448070038094429651932274508342053244665883724987860070644330764967242989379563254914848569312711559882807477209
|
[
[
1.613491,
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],
[
1.610293,
2.772491,
0.031072
],
[
0.015991,
0.005539,
5.178603
]
] |
[
[
0,
0,
0
],
[
1.6193545,
0.92508835,
2.61692084
]
] |
[
true,
true,
true
] |
Mg2
|
Mg
|
A
|
[
"Mg"
] |
[
1
] |
[
12,
12
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
"_435"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
|
data/MD/5367/MD_6927625973489867619285367.json
| null |
{"config_type": "hcp_Mg_geomopti_randshear_pm_0.01_product_symm_k0p012", "hash": "6927625973489867619285367523599704390955834310279987497726844076469849483829271663341238719225397964965507443819725361962085498681750803927285316837990662", "id": "MD_6927625973489867619285367"}
|
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_5464304178983286276770968
|
5464304178983286276770968315809073603466390712039334374710997907983875647852846780883895322725393664060265891417585484095038173244011778395627606246203668
| 2025-04-16T19:56:48
|
DS_oqqwzogut1on_0
| 1
|
CASTEP
|
DFT
| -3,380.64493
|
[
[
-0.01111,
0.00546,
-0.00096
],
[
0.01111,
-0.00546,
0.00096
]
] |
[
[
-0.18663361498799924,
0.09039202887315517,
0.016102941629176273
],
[
0.09039202887315517,
-0.0912226717959844,
-0.0798211053704181
],
[
0.016102941629176273,
-0.0798211053704181,
-0.1282588580921496
]
] | true
| null | null | null | null | null | 0.012416
| 0.012416
| null |
CO_7296421858680684348085918
|
729642185868068434808591866865331045557809362742349192315108165546738028130805384875064577993858794566278065781318336118919553183013057039420736340025896
|
5258739580812622721338777880328088793720316845957706530009048665896757956200929014496285421549334662400612557195910774589217705165913370602499679189560243
|
[
[
1.619888,
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],
[
1.5975,
2.750333,
0.025893
],
[
-0.003198,
0.033237,
5.209675
]
] |
[
[
0,
0,
0
],
[
1.60336366,
0.92047268,
2.61001619
]
] |
[
true,
true,
true
] |
Mg2
|
Mg
|
A
|
[
"Mg"
] |
[
1
] |
[
12,
12
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
"_415"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
|
data/MD/5367/MD_6927625973489867619285367.json
| null |
{"config_type": "hcp_Mg_geomopti_randshear_pm_0.01_product_symm_k0p012", "hash": "6927625973489867619285367523599704390955834310279987497726844076469849483829271663341238719225397964965507443819725361962085498681750803927285316837990662", "id": "MD_6927625973489867619285367"}
|
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_5461904964850782375643423
|
5461904964850782375643423622024825721197400298479314353637798572037319214440078831349206199964383478594787860157680900452631975299621158447568129012144167
| 2025-04-16T21:22:14
|
DS_oqqwzogut1on_0
| 1
|
CASTEP
|
DFT
| -3,380.646245
|
[
[
0.00694,
-0.00668,
-0.00016
],
[
-0.00694,
0.00668,
0.00016
]
] |
[
[
0.011179091853026036,
-0.05065820644945858,
-0.0572352016793519
],
[
-0.05065820644945858,
-0.07667218119623723,
-0.04106400501479208
],
[
-0.0572352016793519,
-0.04106400501479208,
0.07342011291756978
]
] | true
| null | null | null | null | null | 0.009634
| 0.009634
| null |
CO_1115971279479676818557718
|
11159712794796768185577187018607149691478563346544090823942449497000298079359157191746498175243522934382677802158174046575507217320290788757289153282223477
|
3718172879450272116703239300011023088618326938119461115069470959736128359283312932874032793340327675999623490168477470757729718045962318302087675271463287
|
[
[
1.589505,
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0
],
[
1.602298,
2.797419,
0.025893
],
[
0.007995,
0.013849,
5.147532
]
] |
[
[
0,
0,
0
],
[
1.60203117,
0.94678536,
2.59102801
]
] |
[
true,
true,
true
] |
Mg2
|
Mg
|
A
|
[
"Mg"
] |
[
1
] |
[
12,
12
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
"_144"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
|
data/MD/5367/MD_6927625973489867619285367.json
| null |
{"config_type": "hcp_Mg_geomopti_randshear_pm_0.01_product_symm_k0p012", "hash": "6927625973489867619285367523599704390955834310279987497726844076469849483829271663341238719225397964965507443819725361962085498681750803927285316837990662", "id": "MD_6927625973489867619285367"}
|
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_5486054033913376431257743
|
5486054033913376431257743493804918221396518747096903722050839616242078730031613032040842353765128251112930323055085314197809840943961663213680456803694597
| 2025-04-16T18:28:43
|
DS_oqqwzogut1on_0
| 1
|
CASTEP
|
DFT
| -3,380.646282
|
[
[
-0.00357,
-0.01187,
-0.00061
],
[
0.00357,
0.01187,
0.00061
]
] |
[
[
0.036194144915935596,
0.028710795927706468,
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],
[
0.028710795927706468,
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0.03395487160709976
],
[
-0.008703932947437652,
0.03395487160709976,
-0.10235970302938788
]
] | true
| null | null | null | null | null | 0.01241
| 0.01241
| null |
CO_6373143536695540475532278
|
6373143536695540475532278115440896283266333127422858432295209736758666257329464688304360820189995239851068951751445616426826445129295879804721064444831847
|
50364789018488594626320934332828256123316401913347384081362414235271876301050808306184010470681150039588616192640509897809393212116483346667904119932746
|
[
[
1.589505,
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0.015536
],
[
1.583108,
2.78634,
-0.010357
],
[
0.001599,
-0.013849,
5.209675
]
] |
[
[
0,
0,
0
],
[
1.58603983,
0.91816436,
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] |
[
true,
true,
true
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Mg2
|
Mg
|
A
|
[
"Mg"
] |
[
1
] |
[
12,
12
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
"_243"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
|
data/MD/5367/MD_6927625973489867619285367.json
| null |
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|
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_5484051596635203274823424
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| 2025-04-16T17:11:15
|
DS_oqqwzogut1on_0
| 1
|
CASTEP
|
DFT
| -3,380.645345
|
[
[
-0.00553,
0.00606,
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[
0.00553,
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0.00054
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[
[
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[
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],
[
0.09891335975575188,
0.010824307726946798,
-0.0676712585983579
]
] | true
| null | null | null | null | null | 0.008222
| 0.008222
| null |
CO_2864464295567719480733776
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2864464295567719480733776072600853963253449394376339992647315890257143521017192682248769588123060221147540621643377075084197676626141242775383543129257915
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[
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[
[
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0
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[
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] |
[
true,
true,
true
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Mg2
|
Mg
|
A
|
[
"Mg"
] |
[
1
] |
[
12,
12
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
"_459"
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data/MD/4357/MD_1024398629573454165794357.json
|
data/MD/5367/MD_6927625973489867619285367.json
| null |
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|
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_1044267929529975773880302
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| 2025-04-16T16:30:52
|
DS_oqqwzogut1on_0
| 1
|
CASTEP
|
DFT
| -3,380.646226
|
[
[
0.0038,
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-0.0038,
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[
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[
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],
[
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0.009756949387377069,
-0.10069489344566565
]
] | true
| null | null | null | null | null | 0.004137
| 0.004137
| null |
CO_1128379856636776364411677
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[
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[
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[
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[
[
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0
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[
1.58737267,
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2.61864683
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] |
[
true,
true,
true
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Mg2
|
Mg
|
A
|
[
"Mg"
] |
[
1
] |
[
12,
12
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
"_66"
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data/MD/4357/MD_1024398629573454165794357.json
|
data/MD/5367/MD_6927625973489867619285367.json
| null |
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|
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_1046995957782058744251645
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| 2025-04-17T18:48:22
|
DS_oqqwzogut1on_0
| 1
|
CASTEP
|
DFT
| -3,380.645107
|
[
[
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0.00083,
0.00002
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[
0.00175,
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[
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[
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0.07389079763146268
],
[
-0.012236000906570397,
0.07389079763146268,
0.14624553588985884
]
] | true
| null | null | null | null | null | 0.001937
| 0.001937
| null |
CO_2942388359194017005727181
|
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|
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[
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[
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[
0.001599,
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[
[
0,
0,
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],
[
1.58497383,
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2.57894465
]
] |
[
true,
true,
true
] |
Mg2
|
Mg
|
A
|
[
"Mg"
] |
[
1
] |
[
12,
12
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
"_174"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
|
data/MD/5367/MD_6927625973489867619285367.json
| null |
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|
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_5575120027209510138292795
|
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| 2025-04-16T17:33:30
|
DS_oqqwzogut1on_0
| 1
|
CASTEP
|
DFT
| -3,380.643647
|
[
[
0.011,
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[
-0.011,
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[
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[
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],
[
0.03931322171033556,
-0.07614378073880879,
0.25001771263245626
]
] | true
| null | null | null | null | null | 0.015771
| 0.015771
| null |
CO_1032821025421344911685432
|
1032821025421344911685432743155753350911070412336891126125866315163778156282714568872681687588889521069726385986069165790775657143342246913759906904690829
|
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|
[
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[
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[
-0.006396,
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] |
[
[
0,
0,
0
],
[
1.60016567,
0.94078366,
2.56168252
]
] |
[
true,
true,
true
] |
Mg2
|
Mg
|
A
|
[
"Mg"
] |
[
1
] |
[
12,
12
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
"_235"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
|
data/MD/5367/MD_6927625973489867619285367.json
| null |
{"config_type": "hcp_Mg_geomopti_randshear_pm_0.01_product_symm_k0p012", "hash": "6927625973489867619285367523599704390955834310279987497726844076469849483829271663341238719225397964965507443819725361962085498681750803927285316837990662", "id": "MD_6927625973489867619285367"}
|
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_5576243336549981115107961
|
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| 2025-04-16T15:44:31
|
DS_oqqwzogut1on_0
| 1
|
CASTEP
|
DFT
| -3,380.64595
|
[
[
-0.0063,
0.00669,
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[
0.0063,
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0.00072
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[
[
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[
0.0556525011400475,
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-0.05047005029138478
],
[
0.021357584936468055,
-0.05047005029138478,
-0.12037790585266737
]
] | true
| null | null | null | null | null | 0.009218
| 0.009218
| null |
CO_4201930699140796245011454
|
4201930699140796245011454231289623080826405893555087642700927099430305959663587703107048346307239430149000755243729339417749637825370476903727372738430990
|
2417325909229866125574257539027761530755299172380191888826435246373016330735716017205218050784528783617967320284349573480487775267223303986011204286588863
|
[
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[
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[
-0.003198,
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5.209675
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] |
[
[
0,
0,
0
],
[
1.604963,
0.92139584,
2.60656385
]
] |
[
true,
true,
true
] |
Mg2
|
Mg
|
A
|
[
"Mg"
] |
[
1
] |
[
12,
12
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
"_352"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
|
data/MD/5367/MD_6927625973489867619285367.json
| null |
{"config_type": "hcp_Mg_geomopti_randshear_pm_0.01_product_symm_k0p012", "hash": "6927625973489867619285367523599704390955834310279987497726844076469849483829271663341238719225397964965507443819725361962085498681750803927285316837990662", "id": "MD_6927625973489867619285367"}
|
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_5588140773119573102122659
|
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| 2025-04-16T18:27:12
|
DS_oqqwzogut1on_0
| 1
|
CASTEP
|
DFT
| -3,380.646388
|
[
[
-0.00659,
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0.00073
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[
0.00659,
0.00122,
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[
[
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[
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],
[
-0.0873644309934573,
-0.03703985733173916,
-0.026531927857595405
]
] | true
| null | null | null | null | null | 0.006742
| 0.006742
| null |
CO_2501830396224470885258427
|
250183039622447088525842775039862406545001951610855389215075070137285402304303949227276895347946284128104186016407876636691263300313927595415068578185412
|
9595067418209899251726610212077455542106493455508272790190524038668730612835886035139832628349370873659107337621827267752533763393970773074953035989370773
|
[
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[
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[
0.014392,
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5.18896
]
] |
[
[
0,
0,
0
],
[
1.60309733,
0.92093468,
2.62209901
]
] |
[
true,
true,
true
] |
Mg2
|
Mg
|
A
|
[
"Mg"
] |
[
1
] |
[
12,
12
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
"_291"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
|
data/MD/5367/MD_6927625973489867619285367.json
| null |
{"config_type": "hcp_Mg_geomopti_randshear_pm_0.01_product_symm_k0p012", "hash": "6927625973489867619285367523599704390955834310279987497726844076469849483829271663341238719225397964965507443819725361962085498681750803927285316837990662", "id": "MD_6927625973489867619285367"}
|
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_5588843300357529349177503
|
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| 2025-04-17T17:35:57
|
DS_oqqwzogut1on_0
| 1
|
CASTEP
|
DFT
| -3,380.643455
|
[
[
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0.00193
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[
0.01457,
0.01289,
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[
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],
[
-0.001973241161394906,
-0.07506443914406713,
-0.2011634896084183
]
] | true
| null | null | null | null | null | 0.019549
| 0.019549
| null |
CO_1057624200189344369604215
|
10576242001893443696042154893642234401048132861318583957123180470681473917354777469129762657428537836463740615079488245191513707946585929755484419328151939
|
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|
[
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[
1.573514,
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[
0,
0.033237,
5.230389
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] |
[
[
0,
0,
0
],
[
1.58204232,
0.9287817,
2.62555185
]
] |
[
true,
true,
true
] |
Mg2
|
Mg
|
A
|
[
"Mg"
] |
[
1
] |
[
12,
12
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
"_21"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
|
data/MD/5367/MD_6927625973489867619285367.json
| null |
{"config_type": "hcp_Mg_geomopti_randshear_pm_0.01_product_symm_k0p012", "hash": "6927625973489867619285367523599704390955834310279987497726844076469849483829271663341238719225397964965507443819725361962085498681750803927285316837990662", "id": "MD_6927625973489867619285367"}
|
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_1104102125305419640207747
|
11041021253054196402077475475106516493929146052947025316885471061020968343066729190563346689398138323216117385823159991282607828889841332364160906304612597
| 2025-04-16T18:59:11
|
DS_oqqwzogut1on_0
| 1
|
CASTEP
|
DFT
| -3,380.64485
|
[
[
0.00875,
-0.00029,
-0.0017
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[
-0.00875,
0.00029,
0.0017
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[
[
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[
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0.0001370996335614708
],
[
-0.13018256903046377,
0.0001370996335614708,
-0.08552229154266079
]
] | true
| null | null | null | null | null | 0.008918
| 0.008918
| null |
CO_3594859154078329722582902
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[
[
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[
1.61455717,
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] |
[
true,
true,
true
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Mg2
|
Mg
|
A
|
[
"Mg"
] |
[
1
] |
[
12,
12
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
"_231"
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data/MD/4357/MD_1024398629573454165794357.json
|
data/MD/5367/MD_6927625973489867619285367.json
| null |
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|
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_5567816534416784146991569
|
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| 2025-04-16T18:41:33
|
DS_oqqwzogut1on_0
| 1
|
CASTEP
|
DFT
| -3,380.644484
|
[
[
0.00176,
0.00117,
-0.00005
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[
-0.00176,
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0.00005
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] |
[
[
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],
[
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],
[
-0.025497755507613722,
0.00666694862439286,
-0.12200323599546414
]
] | true
| null | null | null | null | null | 0.002114
| 0.002114
| null |
CO_5836461755276327534349010
|
5836461755276327534349010497182477749902729360130368045773158821795733888671948499837125440908480799495729655163060913406697868264552575466010040151849883
|
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[
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[
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[
0.004797,
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[
[
0,
0,
0
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[
1.6180215,
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2.5962065
]
] |
[
true,
true,
true
] |
Mg2
|
Mg
|
A
|
[
"Mg"
] |
[
1
] |
[
12,
12
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
"_69"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
|
data/MD/5367/MD_6927625973489867619285367.json
| null |
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|
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_1106423871320178112196823
|
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| 2025-04-16T18:11:35
|
DS_oqqwzogut1on_0
| 1
|
CASTEP
|
DFT
| -3,380.64623
|
[
[
-0.00039,
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-0.00055
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[
0.00039,
0.00945,
0.00055
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[
[
0.19774294453853614,
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0.0291489540894814
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[
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0.031441415589634314,
0.041101329089474996
],
[
0.0291489540894814,
0.041101329089474996,
0.03586591163530531
]
] | true
| null | null | null | null | null | 0.009474
| 0.009474
| null |
CO_6153440147629432538040345
|
6153440147629432538040345699799950764088133120508380377641293661537006357626739251194853538069222847270009036206197130401366132788487428567571387282184608
|
4494949606255992662460364918029195413129148720534187618284511784518952328801749523427491620684142857818308905856147410272136309915110460259395583237994983
|
[
[
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[
1.57991,
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],
[
-0.004797,
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5.18896
]
] |
[
[
0,
0,
0
],
[
1.5775115,
0.91631768,
2.58239699
]
] |
[
true,
true,
true
] |
Mg2
|
Mg
|
A
|
[
"Mg"
] |
[
1
] |
[
12,
12
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
"_341"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
|
data/MD/5367/MD_6927625973489867619285367.json
| null |
{"config_type": "hcp_Mg_geomopti_randshear_pm_0.01_product_symm_k0p012", "hash": "6927625973489867619285367523599704390955834310279987497726844076469849483829271663341238719225397964965507443819725361962085498681750803927285316837990662", "id": "MD_6927625973489867619285367"}
|
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_5601462427117538744969443
|
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| 2025-04-16T17:31:19
|
DS_oqqwzogut1on_0
| 1
|
CASTEP
|
DFT
| -3,380.645655
|
[
[
0.00736,
-0.01011,
0.00082
],
[
-0.00736,
0.01011,
-0.00082
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] |
[
[
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0.08056970049081513
],
[
-0.04885602436679378,
-0.17250828044534333,
0.003034490863331463
],
[
0.08056970049081513,
0.003034490863331463,
-0.09701251417793229
]
] | true
| null | null | null | null | null | 0.012532
| 0.012532
| null |
CO_5614960229107540768145721
|
5614960229107540768145721372431011086431305119814503104905310360629698477748041541864013486830698967422277385575839612485085698183298219097529289736149037
|
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|
[
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[
1.599099,
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[
-0.012793,
0,
5.199318
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] |
[
[
0,
0,
0
],
[
1.5884385,
0.94170719,
2.578945
]
] |
[
true,
true,
true
] |
Mg2
|
Mg
|
A
|
[
"Mg"
] |
[
1
] |
[
12,
12
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
"_26"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
|
data/MD/5367/MD_6927625973489867619285367.json
| null |
{"config_type": "hcp_Mg_geomopti_randshear_pm_0.01_product_symm_k0p012", "hash": "6927625973489867619285367523599704390955834310279987497726844076469849483829271663341238719225397964965507443819725361962085498681750803927285316837990662", "id": "MD_6927625973489867619285367"}
|
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_5618600068068183120242769
|
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| 2025-04-16T18:55:55
|
DS_oqqwzogut1on_0
| 1
|
CASTEP
|
DFT
| -3,380.644779
|
[
[
-0.01455,
0.00393,
0.00121
],
[
0.01455,
-0.00393,
-0.00121
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] |
[
[
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0.11558607180513998,
-0.04109237682984488
],
[
0.11558607180513998,
-0.06132971763844,
0.014995912998025416
],
[
-0.04109237682984488,
0.014995912998025416,
-0.18168959995901623
]
] | true
| null | null | null | null | null | 0.01512
| 0.01512
| null |
CO_7999863307139075685232986
|
7999863307139075685232986372261567347931018982289742029106979441587905558043776902658371310886190408877956385297745128473016826135320299559964668357881648
|
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|
[
[
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[
1.591104,
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0.005179
],
[
0.007995,
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5.230389
]
] |
[
[
0,
0,
0
],
[
1.60469616,
0.89231368,
2.62555183
]
] |
[
true,
true,
true
] |
Mg2
|
Mg
|
A
|
[
"Mg"
] |
[
1
] |
[
12,
12
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
"_428"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
|
data/MD/5367/MD_6927625973489867619285367.json
| null |
{"config_type": "hcp_Mg_geomopti_randshear_pm_0.01_product_symm_k0p012", "hash": "6927625973489867619285367523599704390955834310279987497726844076469849483829271663341238719225397964965507443819725361962085498681750803927285316837990662", "id": "MD_6927625973489867619285367"}
|
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_1108734741310044939187801
|
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| 2025-04-16T16:03:51
|
DS_oqqwzogut1on_0
| 1
|
CASTEP
|
DFT
| -3,380.645783
|
[
[
0.003,
0.01232,
0.00049
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[
-0.003,
-0.01232,
-0.00049
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[
[
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0.027651184952223296
],
[
-0.03339678847470358,
0.06777824955308437,
0.02018506837494114
],
[
0.027651184952223296,
0.02018506837494114,
-0.14613560959194657
]
] | true
| null | null | null | null | null | 0.012689
| 0.012689
| null |
CO_1470544888438495003072640
|
1470544888438495003072640824655126831727172739878408196872865421362796464507204858419041799339571403754738380632342615837621494492717113574719845033605922
|
11984674023901283720277904340281771285947328688560289826005519674512220316532426947123292615477453591278803973914279368470471664361197932173397453046037161
|
[
[
1.605496,
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0
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[
1.611892,
2.747564,
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],
[
-0.004797,
-0.008309,
5.230389
]
] |
[
[
0,
0,
0
],
[
1.6073615,
0.91539499,
2.60483716
]
] |
[
true,
true,
true
] |
Mg2
|
Mg
|
A
|
[
"Mg"
] |
[
1
] |
[
12,
12
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
"_82"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
|
data/MD/5367/MD_6927625973489867619285367.json
| null |
{"config_type": "hcp_Mg_geomopti_randshear_pm_0.01_product_symm_k0p012", "hash": "6927625973489867619285367523599704390955834310279987497726844076469849483829271663341238719225397964965507443819725361962085498681750803927285316837990662", "id": "MD_6927625973489867619285367"}
|
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_5650921456466380531347239
|
5650921456466380531347239391129611356292092370592227063481764345079962119913135245892656152410981510443321359418060682155543006363034354783471987211293204
| 2025-04-16T17:56:28
|
DS_oqqwzogut1on_0
| 1
|
CASTEP
|
DFT
| -3,380.645617
|
[
[
-0.00692,
0.01349,
0.00106
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[
0.00692,
-0.01349,
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[
[
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0.062226040267714215,
-0.001955068652733013
],
[
0.062226040267714215,
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0.05015747589074426
],
[
-0.001955068652733013,
0.05015747589074426,
-0.07807529741633938
]
] | true
| null | null | null | null | null | 0.015198
| 0.015198
| null |
CO_5344035844404206665235441
|
534403584440420666523544133137530971478814408831879908800267619973493221198297966864799772520391589047782394801931135464470470380098793034980542475413507
|
10857205358095675132450692164978883378352568747834956263804498577734893277698368765312283455079074426402948951548401915060766389995364452204441878257150224
|
[
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[
1.595901,
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],
[
0,
-0.022158,
5.220032
]
] |
[
[
0,
0,
0
],
[
1.60016533,
0.88815882,
2.60311132
]
] |
[
true,
true,
true
] |
Mg2
|
Mg
|
A
|
[
"Mg"
] |
[
1
] |
[
12,
12
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
"_238"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
|
data/MD/5367/MD_6927625973489867619285367.json
| null |
{"config_type": "hcp_Mg_geomopti_randshear_pm_0.01_product_symm_k0p012", "hash": "6927625973489867619285367523599704390955834310279987497726844076469849483829271663341238719225397964965507443819725361962085498681750803927285316837990662", "id": "MD_6927625973489867619285367"}
|
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_1112631579347189567025387
|
11126315793471895670253871568949418567130529427597379982482017872300557778794362144467540455790728704199495636466913001388755040780516690879324001776040081
| 2025-04-16T20:53:37
|
DS_oqqwzogut1on_0
| 1
|
CASTEP
|
DFT
| -3,380.645055
|
[
[
-0.01513,
-0.00489,
0.00125
],
[
0.01513,
0.00489,
-0.00125
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] |
[
[
0.08958537138404965,
0.10222597262232556,
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[
0.10222597262232556,
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-0.06478700598851858
],
[
-0.0432474373184944,
-0.06478700598851858,
0.19603836060788332
]
] | true
| null | null | null | null | null | 0.01595
| 0.01595
| null |
CO_8801022699566018576264256
|
880102269956601857626425693809043038158937398252556463389520482790163993560649239938435252827014535970601710131586089247014062827343181791190349775745825
|
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[
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[
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[
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[
[
0,
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0
],
[
1.59216966,
0.91677985,
2.58067085
]
] |
[
true,
true,
true
] |
Mg2
|
Mg
|
A
|
[
"Mg"
] |
[
1
] |
[
12,
12
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
"_391"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
|
data/MD/5367/MD_6927625973489867619285367.json
| null |
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|
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_5680718053865051756274111
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5680718053865051756274111373027698268445429128872535492199697857723362891581616718659132639686376325770962973384480851600000911056857765877759336363818837
| 2025-04-16T18:07:55
|
DS_oqqwzogut1on_0
| 1
|
CASTEP
|
DFT
| -3,380.646031
|
[
[
-0.01483,
0.0012,
0.00039
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[
0.01483,
-0.0012,
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[
[
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0.10967202291884516,
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[
0.10967202291884516,
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-0.015904358614200257
],
[
-0.01930664827940566,
-0.015904358614200257,
0.04260105259605855
]
] | true
| null | null | null | null | null | 0.014884
| 0.014884
| null |
CO_6022694728529270761571947
|
6022694728529270761571947173390050854702855793197112470043049920614443731515418810088423385905380509328557077035966311668411177650014662069721626656775501
|
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[
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[
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[
0.003198,
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[
[
0,
0,
0
],
[
1.60123132,
0.90477701,
2.58584917
]
] |
[
true,
true,
true
] |
Mg2
|
Mg
|
A
|
[
"Mg"
] |
[
1
] |
[
12,
12
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
"_23"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
|
data/MD/5367/MD_6927625973489867619285367.json
| null |
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|
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_1117582392058807003025350
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| 2025-04-16T18:26:37
|
DS_oqqwzogut1on_0
| 1
|
CASTEP
|
DFT
| -3,380.644824
|
[
[
-0.01364,
-0.00623,
0.00076
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[
0.01364,
0.00623,
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[
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[
0.0998461252726018,
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0.02015722835379619
],
[
-0.04511469536343852,
0.02015722835379619,
-0.20227308644786288
]
] | true
| null | null | null | null | null | 0.015015
| 0.015015
| null |
CO_9577610113356049179580219
|
9577610113356049179580219016119313526633371858276355590550586558208797246104297997554332650816160271352834451345971362182416375953513673984782841031429977
|
6540223862480770613167873901208278961268365577089578818228136359968443994462633773112476263043615265937022630036567235597015382626322499663199668000629880
|
[
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[
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0.005179
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[
0.007995,
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5.230389
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] |
[
[
0,
0,
0
],
[
1.59563416,
0.90246969,
2.62555183
]
] |
[
true,
true,
true
] |
Mg2
|
Mg
|
A
|
[
"Mg"
] |
[
1
] |
[
12,
12
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
"_408"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
|
data/MD/5367/MD_6927625973489867619285367.json
| null |
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|
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_5704671350426048594842189
|
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| 2025-04-17T18:06:06
|
DS_oqqwzogut1on_0
| 1
|
CASTEP
|
DFT
| -3,380.645221
|
[
[
-0.0092,
0.00553,
-0.00036
],
[
0.0092,
-0.00553,
0.00036
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[
[
-0.0364981360290053,
0.05976732551514282,
0.09039746673974255
],
[
0.05976732551514282,
0.0715101990752349,
0.0645118021042362
],
[
0.09039746673974255,
0.0645118021042362,
-0.12826321442323046
]
] | true
| null | null | null | null | null | 0.01074
| 0.01074
| null |
CO_1099186642092553548176316
|
10991866420925535481763165937202111935632363759244238959786306540380260235174649244110784785429853502690560076998019389499932442448894033288419565280961541
|
1252890965456265893437415743894203402080919953963138438059506854715633506348750741633619578286542685098250785859070601557090206672037318979241105641337646
|
[
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[
1.592703,
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[
-0.015991,
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5.230389
]
] |
[
[
0,
0,
0
],
[
1.58897183,
0.890929,
2.58067048
]
] |
[
true,
true,
true
] |
Mg2
|
Mg
|
A
|
[
"Mg"
] |
[
1
] |
[
12,
12
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
"_444"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
|
data/MD/5367/MD_6927625973489867619285367.json
| null |
{"config_type": "hcp_Mg_geomopti_randshear_pm_0.01_product_symm_k0p012", "hash": "6927625973489867619285367523599704390955834310279987497726844076469849483829271663341238719225397964965507443819725361962085498681750803927285316837990662", "id": "MD_6927625973489867619285367"}
|
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_1115375323462917634490032
|
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| 2025-04-16T21:38:17
|
DS_oqqwzogut1on_0
| 1
|
CASTEP
|
DFT
| -3,380.645168
|
[
[
0.00958,
-0.00173,
-0.001
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[
-0.00958,
0.00173,
0.001
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[
[
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[
-0.06369562832655974,
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0.07035413790649425
],
[
-0.07030849694212303,
0.07035413790649425,
0.14865431136314816
]
] | true
| null | null | null | null | null | 0.009786
| 0.009786
| null |
CO_1247906718314935592852902
|
12479067183149355928529027823944954059120210858458778964301846603304265610232982509150391070973778577223704606000035705343443184013793071622245928782855659
|
12996175954112625281667054849075184834192303943189217536818039227262366901809884689498258303155279950442276990787105468268921700730874196614940317472267928
|
[
[
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[
1.594302,
2.766952,
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],
[
0.011194,
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5.157889
]
] |
[
[
0,
0,
0
],
[
1.59563467,
0.91724167,
2.58930148
]
] |
[
true,
true,
true
] |
Mg2
|
Mg
|
A
|
[
"Mg"
] |
[
1
] |
[
12,
12
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
"_466"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
|
data/MD/5367/MD_6927625973489867619285367.json
| null |
{"config_type": "hcp_Mg_geomopti_randshear_pm_0.01_product_symm_k0p012", "hash": "6927625973489867619285367523599704390955834310279987497726844076469849483829271663341238719225397964965507443819725361962085498681750803927285316837990662", "id": "MD_6927625973489867619285367"}
|
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_1115586002291524722237678
|
11155860022915247222376780997011858662125378865738601507008363880525766875700141463937836628047834275981392102646879295719424039172317994589601729694799442
| 2025-04-17T17:56:16
|
DS_oqqwzogut1on_0
| 1
|
CASTEP
|
DFT
| -3,380.644691
|
[
[
-0.00835,
0.00834,
0.00074
],
[
0.00835,
-0.00834,
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] |
[
[
0.1143417433815855,
0.06532118903714562,
0.024243735815646785
],
[
0.06532118903714562,
0.22118883866104658,
0.09417485320972638
],
[
0.024243735815646785,
0.09417485320972638,
0.1853255304370679
]
] | true
| null | null | null | null | null | 0.011825
| 0.011825
| null |
CO_1272264824844007333453592
|
12722648248440073334535922058226544765461375196008415208482824189803456115310933552711433306464742239783569488158183048831473538098547566263849681601957595
|
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|
[
[
1.602298,
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[
1.589505,
2.730945,
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],
[
-0.003198,
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5.147532
]
] |
[
[
0,
0,
0
],
[
1.59217033,
0.88631233,
2.55823031
]
] |
[
true,
true,
true
] |
Mg2
|
Mg
|
A
|
[
"Mg"
] |
[
1
] |
[
12,
12
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
"_328"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
|
data/MD/5367/MD_6927625973489867619285367.json
| null |
{"config_type": "hcp_Mg_geomopti_randshear_pm_0.01_product_symm_k0p012", "hash": "6927625973489867619285367523599704390955834310279987497726844076469849483829271663341238719225397964965507443819725361962085498681750803927285316837990662", "id": "MD_6927625973489867619285367"}
|
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_5691717933346170784352513
|
5691717933346170784352513684330608596663576932059783120702045417633411456471021909412703438645212621956941952471902902816754621187180827306184580809456834
| 2025-04-16T21:44:51
|
DS_oqqwzogut1on_0
| 1
|
CASTEP
|
DFT
| -3,380.644417
|
[
[
0.00577,
-0.01247,
0.0013
],
[
-0.00577,
0.01247,
-0.0013
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[
[
0.0033913404649769806,
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0.13423261631426908
],
[
-0.02071760643806694,
-0.13307411586168513,
-0.03663174423408831
],
[
0.13423261631426908,
-0.03663174423408831,
0.09454961032478364
]
] | true
| null | null | null | null | null | 0.013802
| 0.013802
| null |
CO_7290973455007723668965273
|
7290973455007723668965273165177454756745469127648258475020374278039195769100841888916003284502731339017897747293892735583302166326099082197398845796193975
|
13294105155207358040690115015830935897875440205765687208659568005218405515550443487622278047586046041964451895778704898272065859612054120096886266345819935
|
[
[
1.592703,
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[
1.599099,
2.802958,
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],
[
-0.020788,
0.013849,
5.137174
]
] |
[
[
0,
0,
0
],
[
1.586573,
0.9449387,
2.53924201
]
] |
[
true,
true,
true
] |
Mg2
|
Mg
|
A
|
[
"Mg"
] |
[
1
] |
[
12,
12
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
"_6"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
|
data/MD/5367/MD_6927625973489867619285367.json
| null |
{"config_type": "hcp_Mg_geomopti_randshear_pm_0.01_product_symm_k0p012", "hash": "6927625973489867619285367523599704390955834310279987497726844076469849483829271663341238719225397964965507443819725361962085498681750803927285316837990662", "id": "MD_6927625973489867619285367"}
|
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_1117926947809098142978265
|
11179269478090981429782651971553898470640211584143798858514445528524309122549489839540334939094899213421032973076585888911771921824635322830852282853869900
| 2025-04-16T19:56:37
|
DS_oqqwzogut1on_0
| 1
|
CASTEP
|
DFT
| -3,380.646233
|
[
[
0.00745,
-0.00655,
-0.00005
],
[
-0.00745,
0.00655,
0.00005
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] |
[
[
0.12615714677915554,
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0.0317958050549976
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[
-0.0705201568469475,
0.00974968180784439,
0.04235954291866456
],
[
0.0317958050549976,
0.04235954291866456,
0.12292841678894838
]
] | true
| null | null | null | null | null | 0.00992
| 0.00992
| null |
CO_8135916612793385440780428
|
8135916612793385440780428379445824064077693184874255313925350954636634693807308129146974907070002941825050613833129736860552532176296887818747958636520917
|
5894962496173121440815068708718798603576091530861599877904635413966668170475128396557958711816043112932277381166414334584561666599980165943516696160016707
|
[
[
1.583108,
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[
1.595901,
2.78634,
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],
[
-0.004797,
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5.147532
]
] |
[
[
0,
0,
0
],
[
1.58923817,
0.92924335,
2.56168299
]
] |
[
true,
true,
true
] |
Mg2
|
Mg
|
A
|
[
"Mg"
] |
[
1
] |
[
12,
12
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
"_192"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
|
data/MD/5367/MD_6927625973489867619285367.json
| null |
{"config_type": "hcp_Mg_geomopti_randshear_pm_0.01_product_symm_k0p012", "hash": "6927625973489867619285367523599704390955834310279987497726844076469849483829271663341238719225397964965507443819725361962085498681750803927285316837990662", "id": "MD_6927625973489867619285367"}
|
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_5721268307900270334275431
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572126830790027033427543154973496564566300708363142355605047541808873598102066992451184671254082289349248421071397400104743410018409938238339163361120592
| 2025-04-17T18:16:17
|
DS_oqqwzogut1on_0
| 1
|
CASTEP
|
DFT
| -3,380.644926
|
[
[
-0.0109,
0.00595,
0.00105
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[
0.0109,
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[
[
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0.03522459171981467
],
[
-0.033354683325005956,
0.03522459171981467,
-0.16532910762577915
]
] | true
| null | null | null | null | null | 0.012463
| 0.012463
| null |
CO_6105797417422844573135849
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6105797417422844573135849353393804493746338364448676379914533877108179281103844087676775400974946000732963820827439923075127392930968056712681194267653672
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[
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[
[
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0
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[
1.60975966,
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2.61519432
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] |
[
true,
true,
true
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Mg2
|
Mg
|
A
|
[
"Mg"
] |
[
1
] |
[
12,
12
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
"_124"
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data/MD/4357/MD_1024398629573454165794357.json
|
data/MD/5367/MD_6927625973489867619285367.json
| null |
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|
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_5728779149741368562909601
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5728779149741368562909601240343703939463671297907644100263171703973325643167629081662970341561473612126373709168230580024346795775799492019760082346254529
| 2025-04-16T21:37:22
|
DS_oqqwzogut1on_0
| 1
|
CASTEP
|
DFT
| -3,380.646715
|
[
[
-0.00288,
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-0.00021
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[
0.00288,
0.0043,
0.00021
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[
[
0.05393362740594666,
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[
0.03600261065723089,
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0.06313771693565506
],
[
-0.040267927408216116,
0.06313771693565506,
-0.013626841270631532
]
] | true
| null | null | null | null | null | 0.00518
| 0.00518
| null |
CO_1061659669169041201488338
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10616596691690412014883385183636023261831839075349992227451057287086060093931765032899687873571609967063045669344618480168084769179791416296824863800559377
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[
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[
1.587906,
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[
0.006396,
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5.18896
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[
[
0,
0,
0
],
[
1.593236,
0.90754718,
2.59793265
]
] |
[
true,
true,
true
] |
Mg2
|
Mg
|
A
|
[
"Mg"
] |
[
1
] |
[
12,
12
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
"_442"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
|
data/MD/5367/MD_6927625973489867619285367.json
| null |
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|
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_5748240619875971539732630
|
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| 2025-04-16T15:42:59
|
DS_oqqwzogut1on_0
| 1
|
CASTEP
|
DFT
| -3,380.644119
|
[
[
0.00167,
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0.00151
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[
-0.00167,
0.01137,
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[
[
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0.048093803103664665
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[
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-0.07165891487343255
],
[
0.048093803103664665,
-0.07165891487343255,
-0.030173135305010496
]
] | true
| null | null | null | null | null | 0.011591
| 0.011591
| null |
CO_4847948289846043965487045
|
4847948289846043965487045199371298048578782103230944914628852126968176917889993258662114958121486255885316488169710143738019374479533030766257425461805564
|
7628171415016075019663323585352443401927246506771761744240865306760038555484330587551949373992825129893989290536791571814535124289908876859361872969231582
|
[
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[
1.599099,
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0.015536
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[
-0.007995,
0.030467,
5.157889
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] |
[
[
0,
0,
0
],
[
1.5951015,
0.95324771,
2.57549219
]
] |
[
true,
true,
true
] |
Mg2
|
Mg
|
A
|
[
"Mg"
] |
[
1
] |
[
12,
12
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
"_107"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
|
data/MD/5367/MD_6927625973489867619285367.json
| null |
{"config_type": "hcp_Mg_geomopti_randshear_pm_0.01_product_symm_k0p012", "hash": "6927625973489867619285367523599704390955834310279987497726844076469849483829271663341238719225397964965507443819725361962085498681750803927285316837990662", "id": "MD_6927625973489867619285367"}
|
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_1122043452008171432253324
|
11220434520081714322533246524111347628477635977336048967072168135769852550207022938603419388213378220544358853221908094790608030569361871153732497871205459
| 2025-04-16T18:44:20
|
DS_oqqwzogut1on_0
| 1
|
CASTEP
|
DFT
| -3,380.645864
|
[
[
-0.00409,
0.00667,
-0.00101
],
[
0.00409,
-0.00667,
0.00101
]
] |
[
[
-0.1305971101593628,
0.04086016604465875,
0.049367883766297416
],
[
0.04086016604465875,
-0.0072851169754783,
-0.0658488975319359
],
[
0.049367883766297416,
-0.0658488975319359,
0.028358772211324986
]
] | true
| null | null | null | null | null | 0.007889
| 0.007889
| null |
CO_2231729545720224585791665
|
2231729545720224585791665382384301001282506203135602701192553288916702632628017562866611508352274210732513154914172884439005715358411372149688743033644915
|
7521886012967025540391769717894837228587587159945116210962370780637659194062922557765925060228325638696959065001619714546556554087634719618663749645144485
|
[
[
1.61509,
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[
1.605496,
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0.010357
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[
-0.007995,
0.024927,
5.157889
]
] |
[
[
0,
0,
0
],
[
1.6046965,
0.92647368,
2.57376585
]
] |
[
true,
true,
true
] |
Mg2
|
Mg
|
A
|
[
"Mg"
] |
[
1
] |
[
12,
12
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
"_161"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
|
data/MD/5367/MD_6927625973489867619285367.json
| null |
{"config_type": "hcp_Mg_geomopti_randshear_pm_0.01_product_symm_k0p012", "hash": "6927625973489867619285367523599704390955834310279987497726844076469849483829271663341238719225397964965507443819725361962085498681750803927285316837990662", "id": "MD_6927625973489867619285367"}
|
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_1122788753145660637307970
|
11227887531456606373079704165092399245523259660975667639286793002320672082003434627778948624026765497038827299257175222467608236987947582067536939260623796
| 2025-04-16T18:14:38
|
DS_oqqwzogut1on_0
| 1
|
CASTEP
|
DFT
| -3,380.644752
|
[
[
-0.01079,
0.00388,
-0.00068
],
[
0.01079,
-0.00388,
0.00068
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[
[
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0.06857440882218217,
0.08809014133117639
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[
0.06857440882218217,
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0.06769538689654037
],
[
0.08809014133117639,
0.06769538689654037,
-0.05926978824809411
]
] | true
| null | null | null | null | null | 0.011487
| 0.011487
| null |
CO_1283230268000208252993026
|
12832302680002082529930260246617351059260189636795371105779222147775264582464244516125545172732087900585078450846447484733240164574440044682890755444904698
|
3570696458224027012283228525081301185934270495479314541920948632992503972533767936683914277816153798420202715528646436348046924397979412751568175338740072
|
[
[
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0
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[
1.603897,
2.761412,
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],
[
-0.014392,
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5.178603
]
] |
[
[
0,
0,
0
],
[
1.60203133,
0.89877668,
2.55823015
]
] |
[
true,
true,
true
] |
Mg2
|
Mg
|
A
|
[
"Mg"
] |
[
1
] |
[
12,
12
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
"_18"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
|
data/MD/5367/MD_6927625973489867619285367.json
| null |
{"config_type": "hcp_Mg_geomopti_randshear_pm_0.01_product_symm_k0p012", "hash": "6927625973489867619285367523599704390955834310279987497726844076469849483829271663341238719225397964965507443819725361962085498681750803927285316837990662", "id": "MD_6927625973489867619285367"}
|
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_1122703524410332115412844
|
11227035244103321154128440229301756934829058559042830122999281368207675021113089210809512931186932166224416936776663765771593871416833944882174863990065021
| 2025-04-16T16:26:20
|
DS_oqqwzogut1on_0
| 1
|
CASTEP
|
DFT
| -3,380.646557
|
[
[
-0.00522,
0.00127,
-0.00008
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[
0.00522,
-0.00127,
0.00008
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[
[
0.020337826488433023,
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[
0.05000750538997905,
0.0118269238735646,
-0.08432200932230176
],
[
0.012174808122907565,
-0.08432200932230176,
0.041144156109382844
]
] | true
| null | null | null | null | null | 0.005373
| 0.005373
| null |
CO_8814471065576979021592749
|
8814471065576979021592749375814342957666403953699992985646686167847801324831212950078407854432363617648853728178461494366142575896067925032228122025470118
|
1628653901627736562171033768844005084972478708176210066528235984827810576705968332071166940082532276442938631852440844235680364524480643610465993808919944
|
[
[
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[
1.592703,
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0.025893
],
[
-0.001599,
0.030467,
5.168246
]
] |
[
[
0,
0,
0
],
[
1.59510183,
0.92924368,
2.59102769
]
] |
[
true,
true,
true
] |
Mg2
|
Mg
|
A
|
[
"Mg"
] |
[
1
] |
[
12,
12
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
"_190"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
|
data/MD/5367/MD_6927625973489867619285367.json
| null |
{"config_type": "hcp_Mg_geomopti_randshear_pm_0.01_product_symm_k0p012", "hash": "6927625973489867619285367523599704390955834310279987497726844076469849483829271663341238719225397964965507443819725361962085498681750803927285316837990662", "id": "MD_6927625973489867619285367"}
|
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_5762408300373931376826500
|
576240830037393137682650029597467212633959184063414450224623477465829841525375185918054482884058112873436247544368803432051382255993065652357288941521632
| 2025-04-16T20:27:55
|
DS_oqqwzogut1on_0
| 1
|
CASTEP
|
DFT
| -3,380.645545
|
[
[
-0.00022,
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-0.00033
],
[
0.00022,
0.01026,
0.00033
]
] |
[
[
-0.04825886872799864,
-0.0007696358654004727,
0.022730241586444593
],
[
-0.0007696358654004727,
-0.22003224561119855,
0.020257884351533077
],
[
0.022730241586444593,
0.020257884351533077,
-0.2035003162564779
]
] | true
| null | null | null | null | null | 0.010268
| 0.010268
| null |
CO_8063702676405183174692702
|
8063702676405183174692702936648759523786480426251509308073242903141739929198733577862209671894370141037618601265877156809702236190360683835799871112896256
|
6670444899940436283923031537969669253013281006424178539927172926668059574068752001556613612899975854645440267245172489514559386912637343312568487101703224
|
[
[
1.591104,
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0
],
[
1.591104,
2.794649,
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],
[
-0.004797,
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5.230389
]
] |
[
[
0,
0,
0
],
[
1.5887055,
0.92739703,
2.60483716
]
] |
[
true,
true,
true
] |
Mg2
|
Mg
|
A
|
[
"Mg"
] |
[
1
] |
[
12,
12
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
"_307"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
|
data/MD/5367/MD_6927625973489867619285367.json
| null |
{"config_type": "hcp_Mg_geomopti_randshear_pm_0.01_product_symm_k0p012", "hash": "6927625973489867619285367523599704390955834310279987497726844076469849483829271663341238719225397964965507443819725361962085498681750803927285316837990662", "id": "MD_6927625973489867619285367"}
|
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_1124174662254116718448054
|
11241746622541167184480545726628360045880345953756572803856054856579382215541069127388372315776290825675620381347102163890744070650594804747217840536685702
| 2025-04-16T21:44:51
|
DS_oqqwzogut1on_0
| 1
|
CASTEP
|
DFT
| -3,380.645393
|
[
[
0.00724,
-0.00687,
-0.00137
],
[
-0.00724,
0.00687,
0.00137
]
] |
[
[
-0.04989490989728169,
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-0.09298347122324674
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[
-0.043118922284374,
-0.15179322596535036,
0.05636092658243326
],
[
-0.09298347122324674,
0.05636092658243326,
-0.1474732953117342
]
] | true
| null | null | null | null | null | 0.010074
| 0.010074
| null |
CO_8013372272057573335670247
|
8013372272057573335670247480964021659914919981273296084813594087858065778043223185906491787000282662654415855407190660724531008283045943601577714399402375
|
1675127639477377115555034763723548504363519088668394115437773915502434152933887801400168344648162481673688129992511880568193936113122135921482287392706175
|
[
[
1.589505,
-2.775261,
0.046607
],
[
1.599099,
2.791879,
0.005179
],
[
0.015991,
-0.022158,
5.220032
]
] |
[
[
0,
0,
0
],
[
1.6038965,
0.92508852,
2.62900432
]
] |
[
true,
true,
true
] |
Mg2
|
Mg
|
A
|
[
"Mg"
] |
[
1
] |
[
12,
12
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
"_413"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
|
data/MD/5367/MD_6927625973489867619285367.json
| null |
{"config_type": "hcp_Mg_geomopti_randshear_pm_0.01_product_symm_k0p012", "hash": "6927625973489867619285367523599704390955834310279987497726844076469849483829271663341238719225397964965507443819725361962085498681750803927285316837990662", "id": "MD_6927625973489867619285367"}
|
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_1125831320508853454164831
|
11258313205088534541648312399828814629542659498372122279878917916513917721955512817526669928731286393812619826738304627591822228887931368241624004429337100
| 2025-04-16T17:10:46
|
DS_oqqwzogut1on_0
| 1
|
CASTEP
|
DFT
| -3,380.644256
|
[
[
0.00053,
-0.00832,
0.00017
],
[
-0.00053,
0.00832,
-0.00017
]
] |
[
[
-0.10926110072705233,
-0.006577259649400482,
0.1401508289701373
],
[
-0.006577259649400482,
-0.17235705007749977,
0.020623801897091436
],
[
0.1401508289701373,
0.020623801897091436,
-0.06228055073914442
]
] | true
| null | null | null | null | null | 0.008339
| 0.008339
| null |
CO_1217172698694802714910136
|
12171726986948027149101362960598759543296954079759237199857818412592733381192650027160967481260863414841597217993997615384002532701445891472258216649331339
|
6795705584615895702946694634993484531915376671009072394256458957522276969746997769899846476706254177425920498215023609059228961044126501371841335532994856
|
[
[
1.600698,
-2.789109,
-0.031072
],
[
1.603897,
2.794649,
-0.046607
],
[
-0.023986,
-0.008309,
5.178603
]
] |
[
[
0,
0,
0
],
[
1.59083767,
0.92924369,
2.54787283
]
] |
[
true,
true,
true
] |
Mg2
|
Mg
|
A
|
[
"Mg"
] |
[
1
] |
[
12,
12
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
"_272"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
|
data/MD/5367/MD_6927625973489867619285367.json
| null |
{"config_type": "hcp_Mg_geomopti_randshear_pm_0.01_product_symm_k0p012", "hash": "6927625973489867619285367523599704390955834310279987497726844076469849483829271663341238719225397964965507443819725361962085498681750803927285316837990662", "id": "MD_6927625973489867619285367"}
|
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_5791069563372199874546839
|
5791069563372199874546839135700349509555278048034292460056022068293991518559559118093113379734998432003112691593706484344444742443371295755094858579224982
| 2025-04-16T21:43:25
|
DS_oqqwzogut1on_0
| 1
|
CASTEP
|
DFT
| -3,380.646569
|
[
[
-0.01139,
-0.00015,
0
],
[
0.01139,
0.00015,
0
]
] |
[
[
0.02872939704181047,
0.0856286732448706,
0.0007662838790624563
],
[
0.0856286732448706,
0.06972530055242317,
-0.016481919861331875
],
[
0.0007662838790624563,
-0.016481919861331875,
0.09509048983015105
]
] | true
| null | null | null | null | null | 0.011391
| 0.011391
| null |
CO_6076876701405601615836924
|
6076876701405601615836924525189301570159659626543283554790921947514275676516314418482504034717865944935350024080650802583685825075014423900342219361374324
|
11273656866261388073487841634325175367346902380074260888602642570537043379036845003378105836697425719657901820212545745061461016091680775134656156084804615
|
[
[
1.605496,
-2.7808,
-0.005179
],
[
1.586307,
2.747564,
0.005179
],
[
0,
0.005539,
5.157889
]
] |
[
[
0,
0,
0
],
[
1.59270333,
0.90754734,
2.58067084
]
] |
[
true,
true,
true
] |
Mg2
|
Mg
|
A
|
[
"Mg"
] |
[
1
] |
[
12,
12
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
"_80"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
|
data/MD/5367/MD_6927625973489867619285367.json
| null |
{"config_type": "hcp_Mg_geomopti_randshear_pm_0.01_product_symm_k0p012", "hash": "6927625973489867619285367523599704390955834310279987497726844076469849483829271663341238719225397964965507443819725361962085498681750803927285316837990662", "id": "MD_6927625973489867619285367"}
|
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_5791114593730642424311454
|
5791114593730642424311454513321639489371408405284028895768381468007487289266613373108249402357596980459297175621259023640169439249562351754169476911454961
| 2025-04-16T21:12:08
|
DS_oqqwzogut1on_0
| 1
|
CASTEP
|
DFT
| -3,380.645986
|
[
[
-0.00351,
0.00676,
-0.00041
],
[
0.00351,
-0.00676,
0.00041
]
] |
[
[
0.11153298567168378,
0.03391438167166499,
0.02424847376912249
],
[
0.03391438167166499,
0.2212529960651723,
-0.03216803083533426
],
[
0.02424847376912249,
-0.03216803083533426,
0.05802734810140197
]
] | true
| null | null | null | null | null | 0.007628
| 0.007628
| null |
CO_2660678107472727315757843
|
2660678107472727315757843221074853933059045425552428902281908086800908018896479356809718439532426379129816342755858549493876929633583103352919436019644308
|
654662093288612553280546545220179158648670150420273617957821499462855568229499680520425915160574569076152008451109578775712573839165601636797956550883131
|
[
[
1.595901,
-2.742024,
-0.015536
],
[
1.589505,
2.730945,
0.005179
],
[
-0.003198,
0.011079,
5.18896
]
] |
[
[
0,
0,
0
],
[
1.590038,
0.91216332,
2.59275401
]
] |
[
true,
true,
true
] |
Mg2
|
Mg
|
A
|
[
"Mg"
] |
[
1
] |
[
12,
12
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
"_446"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
|
data/MD/5367/MD_6927625973489867619285367.json
| null |
{"config_type": "hcp_Mg_geomopti_randshear_pm_0.01_product_symm_k0p012", "hash": "6927625973489867619285367523599704390955834310279987497726844076469849483829271663341238719225397964965507443819725361962085498681750803927285316837990662", "id": "MD_6927625973489867619285367"}
|
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
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