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DS_qk4qfeka1e3m_0
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VASP
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DFT-PBE
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CuInS2
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A2BC
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data/MD/9123/MD_4532401826319055310309123.json
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| 2025-04-16T16:29:44
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DS_qk4qfeka1e3m_0
| 1
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VASP
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DFT-PBE
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Cu12In12S24
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CuInS2
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A2BC
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data/MD/9123/MD_4532401826319055310309123.json
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PO_1001608231411966003163640
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| 2025-04-16T16:56:51
|
DS_qk4qfeka1e3m_0
| 1
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VASP
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DFT-PBE
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DS_qk4qfeka1e3m_0
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DS_qk4qfeka1e3m_0
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data/MD/3228/MD_1038447957270255956023228.json
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DS_qk4qfeka1e3m_0
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VASP
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DFT-PBE
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Cu8In8S16
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CuInS2
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A2BC
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data/MD/9123/MD_4532401826319055310309123.json
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PO_1001637065007588488496372
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| 2025-04-16T21:43:25
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DS_qk4qfeka1e3m_0
| 1
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VASP
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DFT-PBE
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Cu4In4S8
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CuInS2
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A2BC
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data/MD/2819/MD_2438519972612657778002819.json
| null | null | null |
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PO_4904191599837514536719217
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DS_qk4qfeka1e3m_0
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VASP
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DFT-PBE
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Cu16In16S32
|
CuInS2
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A2BC
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data/MD/3228/MD_1038447957270255956023228.json
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PO_4921665535166996710113409
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| 2025-04-16T18:06:57
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DS_qk4qfeka1e3m_0
| 1
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VASP
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DFT-PBE
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DS_qk4qfeka1e3m_0
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DS_qk4qfeka1e3m_0
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DFT-PBE
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Cu12In12S24
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CuInS2
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A2BC
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PO_4914191886794811112067004
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| 2025-04-16T20:31:48
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DS_qk4qfeka1e3m_0
| 1
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VASP
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DFT-PBE
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DS_qk4qfeka1e3m_0
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Cu12In12S24
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CuInS2
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A2BC
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PO_4923216005459948488169317
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DS_qk4qfeka1e3m_0
| 1
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VASP
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DFT-PBE
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CuInS2
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data/MD/3228/MD_1038447957270255956023228.json
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DS_qk4qfeka1e3m_0
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VASP
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DFT-PBE
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Cu8In8S16
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CuInS2
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A2BC
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data/MD/9123/MD_4532401826319055310309123.json
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PO_1004562331718656591881689
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DS_qk4qfeka1e3m_0
| 1
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VASP
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DFT-PBE
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Cu5In5S10
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CuInS2
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A2BC
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data/MD/9629/MD_1098643939914459677119629.json
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DS_qk4qfeka1e3m_0
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Cu16In16S32
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CuInS2
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A2BC
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data/MD/3228/MD_1038447957270255956023228.json
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PO_1004732159882930843083062
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DS_qk4qfeka1e3m_0
| 1
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VASP
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DFT-PBE
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In4Na12S12
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InNa3S3
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A3B3C
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DS_qk4qfeka1e3m_0
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VASP
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DFT-PBE
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PO_4940244620026368556887329
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| 2025-04-16T21:56:50
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DS_qk4qfeka1e3m_0
| 1
|
VASP
|
DFT-PBE
| -115.2511
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CO_3125672488442725528127124
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Cu7In7S14
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CuInS2
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A2BC
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data/MD/9629/MD_1098643939914459677119629.json
| null | null | null |
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PO_1005167945194735915614154
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| 2025-04-16T20:35:09
|
DS_qk4qfeka1e3m_0
| 1
|
VASP
|
DFT-PBE
| -119.643319
|
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CO_1587630243329949638943014
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[
true,
true,
true
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Cu8In8S16
|
CuInS2
|
A2BC
|
[
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data/MD/9123/MD_4532401826319055310309123.json
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|
PO_1005219419370091136656106
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| 2025-04-16T16:24:43
|
DS_qk4qfeka1e3m_0
| 1
|
VASP
|
DFT-PBE
| -59.827284
|
[
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0.02022336337913938,
0
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[
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0,
0.015935808617186884
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| null | null | null | null | null | 0.026952
| 0.018698
| null |
CO_3576355996917736247996605
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1.38311,
4.00799
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[
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4.13969,
9.57449
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[
true,
true,
true
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Cu4In4S8
|
CuInS2
|
A2BC
|
[
"Cu",
"In",
"S"
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[
0.25,
0.25,
0.5
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29,
16,
16,
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16,
16,
16,
16,
16
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| 3
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"stable_and_metastable_phases_in_sputtered_CuInS2_Raman_spectra__secondary_phases__Raman__ZB-CA_CIS__Mode_20_20_2_0.01_0"
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data/MD/2819/MD_2438519972612657778002819.json
| null | null | null |
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PO_1005744826711755267273376
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| 2025-04-17T17:35:57
|
DS_qk4qfeka1e3m_0
| 1
|
VASP
|
DFT-PBE
| -59.788361
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DS_qk4qfeka1e3m_0
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Cu16In16S32
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CuInS2
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A2BC
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data/MD/3228/MD_1038447957270255956023228.json
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PO_1005994723508323002552238
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| 2025-04-16T15:44:13
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DS_qk4qfeka1e3m_0
| 1
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VASP
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DFT-PBE
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CO_8127591713723464171602801
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Cu8In8S16
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CuInS2
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A2BC
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data/MD/9123/MD_4532401826319055310309123.json
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PO_1006091266949620619033001
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| 2025-04-16T17:41:23
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DS_qk4qfeka1e3m_0
| 1
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VASP
|
DFT-PBE
| -59.781605
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0.00024085983716783495,
0.01713083916197412
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| null | null | null | null | null | 0.034635
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CO_8571192917308687543712317
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[
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2.55972,
4.66036
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Cu4In4S8
|
CuInS2
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A2BC
|
[
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[
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29,
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16,
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data/MD/2819/MD_2438519972612657778002819.json
| null | null | null |
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PO_1006180170435508787180369
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| 2025-04-16T17:04:26
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DS_qk4qfeka1e3m_0
| 1
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VASP
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DFT-PBE
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Cu16In16S32
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CuInS2
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A2BC
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data/MD/3228/MD_1038447957270255956023228.json
| null | null | null |
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DS_qk4qfeka1e3m_0
| 1
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VASP
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DFT-PBE
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Cu16In16S32
|
CuInS2
|
A2BC
|
[
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[
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| 3
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data/MD/3228/MD_1038447957270255956023228.json
| null | null | null |
{"input": {"incar": {"ISMEAR": "0", "!NSW": "1", "EDIFFG": "-0.001", "SIGMA": "0.01", "!NPAR": "2", "KPAR": "4", "NELMIN": "4", "!ISIF": "2", "ENCUT": "350", "!IBRION": "8", "LWAVE": "FALSE", "LCHARG": "FALSE", "EDIFF": "1e-7", "PREC": "Normal", "!POTIM": "0.005", "NWRITE": "3", "LEPSILON": ".TRUE.", "LDAU": ".TRUE.", "LASPH": ".TRUE.", "LDAUTYPE": "2", "LDAUL": "-1 2 -1", "LDAUJ": "0 0 0", "LDAUPRINT": "2", "LMAXMIX": "4", "LDAUU": "0 5 0", "NELM": "120"}, "kpoints": "Automatic mesh\n0 ! number of k-points = 0 -> automatic generation scheme\nAuto ! fully automatic\n 40 ! length (R_k)\n\n", "potcars": ["PAW_PBE In 08Apr2002", "PAW_PBE Cu 22Jun2005", "PAW_PBE S 06Sep2000"]}, "hash": "10384479572702559560232285460498261955924585976477938599267749164258684051069613314858518070612648722197577901383867365405843587272973885433616416199591218", "id": "MD_1038447957270255956023228"}
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PO_4963466900742852148357127
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| 2025-04-16T18:07:18
|
DS_qk4qfeka1e3m_0
| 1
|
VASP
|
DFT-PBE
| -164.64635
|
[
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| 2025-04-16T21:13:01
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DS_qk4qfeka1e3m_0
| 1
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VASP
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DFT-PBE
| -119.643234
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Cu8In8S16
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CuInS2
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A2BC
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data/MD/9123/MD_4532401826319055310309123.json
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PO_1007690255428784454293108
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| 2025-04-17T17:35:57
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DS_qk4qfeka1e3m_0
| 1
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VASP
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DFT-PBE
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Cu8In8S16
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CuInS2
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A2BC
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data/MD/9123/MD_4532401826319055310309123.json
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PO_1007709534111098538305161
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| 2025-04-16T17:29:43
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DS_qk4qfeka1e3m_0
| 1
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VASP
|
DFT-PBE
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CO_1718306298012175410509006
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Cu4In4S8
|
CuInS2
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A2BC
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[
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data/MD/2819/MD_2438519972612657778002819.json
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PO_1007754242836462197171872
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| 2025-04-16T17:44:53
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DS_qk4qfeka1e3m_0
| 1
|
VASP
|
DFT-PBE
| -119.63742
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Cu8In8S16
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CuInS2
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A2BC
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data/MD/9123/MD_4532401826319055310309123.json
| null | null | null |
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PO_1008027543584454163938025
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| 2025-04-16T21:13:40
|
DS_qk4qfeka1e3m_0
| 1
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VASP
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DFT-PBE
| -119.504639
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Cu8In8S16
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CuInS2
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A2BC
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data/MD/9123/MD_4532401826319055310309123.json
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PO_4982685301986071152099173
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| 2025-04-16T18:18:40
|
DS_qk4qfeka1e3m_0
| 1
|
VASP
|
DFT-PBE
| -103.31909
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DS_qk4qfeka1e3m_0
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DS_qk4qfeka1e3m_0
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VASP
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DFT-PBE
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CuInS2
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A2BC
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| 2025-04-16T15:43:44
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DS_qk4qfeka1e3m_0
| 1
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VASP
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DFT-PBE
| -62.503463
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CO_3922120186942407185917104
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In4Na4S8
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InNaS2
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A2BC
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data/MD/9792/MD_2282069280148412634779792.json
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PO_1007280583659111449210354
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| 2025-04-16T18:41:33
|
DS_qk4qfeka1e3m_0
| 1
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VASP
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DFT-PBE
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CO_1050035867165077265132356
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Cu8In8S16
|
CuInS2
|
A2BC
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| 3
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data/MD/9123/MD_4532401826319055310309123.json
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PO_1007265092717007407195728
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| 2025-04-16T17:32:46
|
DS_qk4qfeka1e3m_0
| 1
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VASP
|
DFT-PBE
| -119.519535
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[
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5.617358213294933e-8,
0.017160136805811018
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| null | null | null | null | null | 0.027131
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CO_6246101149161804651799409
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Cu8In8S16
|
CuInS2
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A2BC
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[
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data/MD/9123/MD_4532401826319055310309123.json
| null | null | null |
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PO_1008597997445119539542061
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| 2025-04-16T16:01:25
|
DS_qk4qfeka1e3m_0
| 1
|
VASP
|
DFT-PBE
| -62.503837
|
[
[
0,
0.000016,
0.000025
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InNaS2
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A2BC
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data/MD/9792/MD_2282069280148412634779792.json
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PO_1009590189298541949556936
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DS_qk4qfeka1e3m_0
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VASP
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DFT-PBE
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Cu4In4S8
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CuInS2
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data/MD/9123/MD_4532401826319055310309123.json
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PO_4999927303746821131621313
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| 2025-04-16T16:28:19
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DS_qk4qfeka1e3m_0
| 1
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VASP
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DFT-PBE
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CO_1082991821730478047032249
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In4Na4S8
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InNaS2
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A2BC
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data/MD/9792/MD_2282069280148412634779792.json
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PO_4435775458943615699535151
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| 2025-04-16T19:03:17
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DS_qk4qfeka1e3m_0
| 1
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VASP
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DFT-PBE
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CO_3633456778174439801873571
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Cu8In8S16
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CuInS2
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A2BC
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PO_4995490153945100633003147
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DS_qk4qfeka1e3m_0
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VASP
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CO_6543009693168459973541785
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In4Na4S8
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InNaS2
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A2BC
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PO_4994444161499890786300730
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DS_qk4qfeka1e3m_0
| 1
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VASP
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DFT-PBE
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Cu8In8S16
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CuInS2
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A2BC
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data/MD/9123/MD_4532401826319055310309123.json
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PO_4997747041897145515009493
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DS_qk4qfeka1e3m_0
| 1
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VASP
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DFT-PBE
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CO_9772366213145170857312079
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In4Na12S12
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InNa3S3
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A3B3C
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data/MD/3228/MD_1038447957270255956023228.json
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DS_qk4qfeka1e3m_0
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VASP
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DFT-PBE
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data/MD/9123/MD_4532401826319055310309123.json
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PO_1011205639720393474425254
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| 2025-04-16T18:52:09
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DS_qk4qfeka1e3m_0
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VASP
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DFT-PBE
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Cu4In4S8
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CuInS2
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A2BC
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data/MD/9123/MD_4532401826319055310309123.json
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DS_qk4qfeka1e3m_0
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VASP
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DFT-PBE
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CuInS2
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DS_qk4qfeka1e3m_0
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VASP
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DFT-PBE
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PO_1010175886827125949770684
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DS_qk4qfeka1e3m_0
| 1
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VASP
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DFT-PBE
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Cu4In4S8
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CuInS2
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A2BC
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data/MD/2819/MD_2438519972612657778002819.json
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PO_1011903365206679732144320
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DS_qk4qfeka1e3m_0
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VASP
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DFT-PBE
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data/MD/3228/MD_1038447957270255956023228.json
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data/MD/3228/MD_1038447957270255956023228.json
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data/MD/3228/MD_1038447957270255956023228.json
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DS_qk4qfeka1e3m_0
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VASP
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DFT-PBE
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data/MD/3228/MD_1038447957270255956023228.json
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DS_qk4qfeka1e3m_0
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Cu16In16S32
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CuInS2
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A2BC
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[
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data/MD/2819/MD_2438519972612657778002819.json
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DS_qk4qfeka1e3m_0
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DS_qk4qfeka1e3m_0
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CuInS2
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data/MD/3228/MD_1038447957270255956023228.json
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DS_qk4qfeka1e3m_0
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VASP
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DS_qk4qfeka1e3m_0
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VASP
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DFT-PBE
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data/MD/3228/MD_1038447957270255956023228.json
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DS_qk4qfeka1e3m_0
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VASP
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DFT-PBE
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Cu10In10S20
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CuInS2
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A2BC
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PO_4493756236212598268698366
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DS_qk4qfeka1e3m_0
| 1
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VASP
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DFT-PBE
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CO_5570069987034956899380263
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Cu8In8S16
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CuInS2
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A2BC
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data/MD/9629/MD_1098643939914459677119629.json
| null | null | null |
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PO_4493062628464728890693634
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| 2025-04-16T21:27:46
|
DS_qk4qfeka1e3m_0
| 1
|
VASP
|
DFT-PBE
| -119.504642
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Cu8In8S16
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CuInS2
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A2BC
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data/MD/9123/MD_4532401826319055310309123.json
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PO_4494100422471067494431729
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| 2025-04-16T15:14:03
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DS_qk4qfeka1e3m_0
| 1
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VASP
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DFT-PBE
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CO_4022846834393295010258008
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2.77936,
16.67799
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[
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true,
true
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Cu8In8S16
|
CuInS2
|
A2BC
|
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data/MD/9123/MD_4532401826319055310309123.json
| null | null | null |
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PO_4498987010362947666290300
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| 2025-04-16T17:02:50
|
DS_qk4qfeka1e3m_0
| 1
|
VASP
|
DFT-PBE
| -59.826097
|
[
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0,
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0.01601
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0.001563
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[
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0.025695,
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0
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0.017741389826177147,
0
],
[
0,
0,
0.018090046767458113
]
] | false
| null | null | null | null | null | 0.048711
| 0.023034
| null |
CO_1125766023756081926964543
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|
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0
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[
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0
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[
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11.121264
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[
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9.73114
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[
3.97132,
1.38349,
1.3903
],
[
1.55352,
4.14135,
1.3903
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] |
[
true,
true,
true
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Cu4In4S8
|
CuInS2
|
A2BC
|
[
"Cu",
"In",
"S"
] |
[
0.25,
0.25,
0.5
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[
49,
49,
49,
49,
29,
29,
29,
29,
16,
16,
16,
16,
16,
16,
16,
16
] | 16
| 3
| 0
|
[
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[
"stable_and_metastable_phases_in_sputtered_CuInS2_Raman_spectra__CIS_polytypes__Raman__ZB_derived_1__1__Mode_11_11_2_0.01_0"
] | null |
data/MD/9123/MD_4532401826319055310309123.json
| null | null | null |
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|
PO_4491427984033300286285230
|
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| 2025-04-16T16:07:30
|
DS_qk4qfeka1e3m_0
| 1
|
VASP
|
DFT-PBE
| -119.63755
|
[
[
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-0.000213,
0.000929
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[
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-0.000137,
0.001386
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CuInS2
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DS_qk4qfeka1e3m_0
| 1
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VASP
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DFT-PBE
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DS_qk4qfeka1e3m_0
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DS_qk4qfeka1e3m_0
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VASP
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Cu16In16S32
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CuInS2
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A2BC
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data/MD/3228/MD_1038447957270255956023228.json
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PO_1014875935775149084613672
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DS_qk4qfeka1e3m_0
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VASP
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DFT-PBE
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In4Na12S12
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InNa3S3
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A3B3C
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PO_1015085831003666600158187
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| 2025-04-16T20:32:45
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DS_qk4qfeka1e3m_0
| 1
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VASP
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DFT-PBE
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CO_4401576862322830382642759
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CuIn5S8
|
CuIn5S8
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A8B5C
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[
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16
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data/MD/2819/MD_2438519972612657778002819.json
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PO_1015129673372158068095369
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| 2025-04-16T16:31:02
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DS_qk4qfeka1e3m_0
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VASP
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DFT-PBE
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A3B3C
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PO_1015211715601579173717450
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| 2025-04-16T16:46:57
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DS_qk4qfeka1e3m_0
| 1
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VASP
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DFT-PBE
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Cu12In12S24
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CuInS2
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A2BC
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DS_qk4qfeka1e3m_0
| 1
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VASP
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DFT-PBE
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data/MD/3228/MD_1038447957270255956023228.json
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DS_qk4qfeka1e3m_0
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data/MD/3228/MD_1038447957270255956023228.json
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PO_1015505060189873585116732
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| 2025-04-16T15:44:08
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DS_qk4qfeka1e3m_0
| 1
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VASP
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DFT-PBE
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In4Na4S8
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InNaS2
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A2BC
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data/MD/9792/MD_2282069280148412634779792.json
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PO_1052669386544571856701524
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| 2025-04-16T16:21:06
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DS_qk4qfeka1e3m_0
| 1
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VASP
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DFT-PBE
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Cu4In4S8
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CuInS2
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A2BC
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data/MD/2819/MD_2438519972612657778002819.json
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PO_1053506290212122867920124
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| 2025-04-16T16:43:24
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DS_qk4qfeka1e3m_0
| 1
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VASP
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DFT-PBE
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0
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0.018090227771222763
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CO_8940989731415846116136316
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Cu4In4S8
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CuInS2
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A2BC
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| 3
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data/MD/9123/MD_4532401826319055310309123.json
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PO_4535374451163507342657166
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| 2025-04-16T17:41:42
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DS_qk4qfeka1e3m_0
| 1
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VASP
|
DFT-PBE
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CO_6601876061373792513053487
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Cu8In8S16
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CuInS2
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A2BC
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data/MD/9123/MD_4532401826319055310309123.json
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PO_4538339240220643500593286
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DS_qk4qfeka1e3m_0
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VASP
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DFT-PBE
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Cu16In16S32
|
CuInS2
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A2BC
|
[
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[
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| 3
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data/MD/3228/MD_1038447957270255956023228.json
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PO_4527337356938699047377704
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| 2025-04-16T18:07:48
|
DS_qk4qfeka1e3m_0
| 1
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VASP
|
DFT-PBE
| -197.567826
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CO_1102535900326417673541415
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[
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Cu12In12S24
|
CuInS2
|
A2BC
|
[
"Cu",
"In",
"S"
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[
0.25,
0.25,
0.5
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16,
16,
16,
16
] | 48
| 3
| 0
|
[
0,
0,
0
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[
"stable_and_metastable_phases_in_sputtered_CuInS2_Formation_energy_and_XRD__ZB_derived_2__45_0"
] | null |
data/MD/9629/MD_1098643939914459677119629.json
| null | null | null |
{"input": {"incar": {"ISMEAR": "0", "NSW": "100", "EDIFFG": "-0.01", "PREC": "Accurate", "SIGMA": "0.01", "NPAR": "2", "KPAR": "4", "NELMIN": "4", "ISIF": "3", "ENCUT": "350", "IBRION": "1", "LWAVE": "FALSE", "LCHARG": "FALSE", "EDIFF": "1e-6", "NELM": "100"}, "kpoints": "Automatic mesh\n0 ! number of k-points = 0 -> automatic generation scheme \nAuto ! fully automatic\n 55 ! length (R_k)\n", "potcars": ["PAW_PBE In 08Apr2002", "PAW_PBE Cu 22Jun2005", "PAW_PBE S 06Sep2000"]}, "hash": "10986439399144596771196297358951304860327517378452425124844490340549137543638645927326260625370494055955744549033400856197930111840113090447473953414644141", "id": "MD_1098643939914459677119629"}
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