property_id
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timestamp[us] | dataset_id
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list | cauchy_stress_volume_normalized
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string | formation_energy
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float64 | atomization_energy
float64 | max_force_norm
float64 | mean_force_norm
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float64 | configuration_id
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string | structure_hash
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list | pbc
list | chemical_formula_hill
string | chemical_formula_reduced
string | chemical_formula_anonymous
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list | nsites
int32 | nelements
int32 | nperiodic_dimensions
int32 | dimension_types
list | names
list | labels
list | property_metadata_path
string | configuration_metadata_path
string | hash
string | configuration_metadata
string | property_metadata
string |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
PO_1063916192643158585254305
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| 2025-04-16T20:48:59
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DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -11.069258
|
[] |
[] | null | 0.530682
|
unknown
| null | null | null | null | null | null |
CO_4198359028100432465562479
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BiClTe
|
BiClTe
|
ABC
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[
"Bi",
"Cl",
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[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
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[
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data/MD/3729/MD_1255765500113773397993729.json
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data/MD/3305/MD_1386856474076062800333305.json
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|
PO_1062177330685707293181855
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| 2025-04-16T20:09:21
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DS_8hgxhsfkcfa7_0
| 1
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GPAW
|
DFT-PBE
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[] |
[] | null | 0
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unknown
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CO_5520456279509633102643055
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[
true,
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true
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Cu2O2
|
CuO
|
AB
|
[
"Cu",
"O"
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[
0.5,
0.5
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[
29,
29,
8,
8
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0,
0
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data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/7709/MD_7855813737128799569987709.json
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PO_1021520501377210123329591
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| 2025-04-16T21:14:40
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
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[] |
[] | null | 0
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unknown
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CO_1294689708847879010347898
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true,
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true
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Br2InPt5
|
Br2InPt5
|
A5B2C
|
[
"Br",
"In",
"Pt"
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[
0.25,
0.125,
0.625
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78,
78,
78,
78,
49,
35,
35
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[
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data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/3843/MD_9712886457874935326683843.json
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{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displacement": {"value": 0.01, "units": "angstrom"}}, "hash": "12557655001137733979937290468418971956634918345986258544188082841373241948221600364732829041623313605162991274412925061258638168135578028519753783535416497", "id": "MD_1255765500113773397993729"}
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PO_4711477769982265054499511
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| 2025-04-16T17:35:49
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -62.350783
|
[] |
[] | null | 0
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unknown
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CO_8090137179204543272782776
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true,
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true
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C2H2S2Zr3
|
C2H2S2Zr3
|
A3B2C2D2
|
[
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[
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data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/2465/MD_8706507507911943918792465.json
| null |
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PO_4710145518288248235033588
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| 2025-04-16T15:44:54
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -23.535236
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[] |
[] | null | 1.053687
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unknown
| null | null | null | null | null | null |
CO_1068252286786622556873634
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[
true,
true,
true
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Ag2I2Se4
|
AgISe2
|
A2BC
|
[
"Ag",
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[
0.25,
0.25,
0.5
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[
53,
53,
34,
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34,
47,
47
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[
0,
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0
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[
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data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/1813/MD_9494754783206777122411813.json
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PO_4712499160546047754622461
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| 2025-04-16T19:01:02
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -41.125957
|
[] |
[] | null | 0
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unknown
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CO_5036995261236539653696897
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[
true,
true,
true
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Cl6Nb2
|
Cl3Nb
|
A3B
|
[
"Cl",
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[
0.75,
0.25
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[
41,
41,
17,
17,
17,
17,
17,
17
] | 8
| 2
| 0
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[
0,
0,
0
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[
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data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/2668/MD_8951371996478627140442668.json
| null |
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|
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displacement": {"value": 0.01, "units": "angstrom"}}, "hash": "12557655001137733979937290468418971956634918345986258544188082841373241948221600364732829041623313605162991274412925061258638168135578028519753783535416497", "id": "MD_1255765500113773397993729"}
|
PO_4698971269226765958251918
|
4698971269226765958251918637374241769930588170420380737246412776915892307549330310535081839184134214940280683255532112975375750155912339503086550620848140
| 2025-04-16T20:58:52
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -16.908967
|
[] |
[] | null | 0
|
unknown
| null | null | null | null | null | null |
CO_8966548153819133602113668
|
8966548153819133602113668009011792887044904325086858919252423284865893085335317482118663784158680862382930735086480895636956062198832972116555162480164619
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0
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0
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[
3.472914667733539e-17,
0,
18.232485982860293
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[
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11.643451552559954
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1.6565491609037903,
0.9564091039736515,
6.685506239350682
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] |
[
true,
true,
true
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BiHfSb
|
BiHfSb
|
ABC
|
[
"Bi",
"Hf",
"Sb"
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[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
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[
72,
83,
51
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| 3
| 0
|
[
0,
0,
0
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[
"c2db_atoms_1706"
] | null |
data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/2603/MD_4363250418437111425402603.json
| null |
{"efermi": 1.486120983606914, "id": "MD_4363250418437111425402603", "wf": 4.403633798592713, "hash": "4363250418437111425402603151123534464149269284571636753638098264409898630174610238912912326660483220393371895842346280726299689529098957411392854843478895"}
|
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displacement": {"value": 0.01, "units": "angstrom"}}, "hash": "12557655001137733979937290468418971956634918345986258544188082841373241948221600364732829041623313605162991274412925061258638168135578028519753783535416497", "id": "MD_1255765500113773397993729"}
|
PO_4700903344871478996406292
|
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| 2025-04-16T18:09:29
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -20.097976
|
[] |
[] | null | 0
|
unknown
| null | null | null | null | null | null |
CO_2416245338808529304487466
|
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0
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1.0699791010177766e-15,
1.853258165999662e-15,
17.474084801638117
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[
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1.589271561808469,
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[
1.0705897198670292e-15,
1.8543530674691757e-15,
8.737047584910666
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] |
[
true,
true,
true
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NSc2
|
NSc2
|
A2B
|
[
"N",
"Sc"
] |
[
0.3333333333333333,
0.6666666666666666
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[
21,
21,
7
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| 2
| 0
|
[
0,
0,
0
] |
[
"c2db_atoms_80"
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data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/9459/MD_1245924589329419442269459.json
| null |
{"efermi": -0.3820737390152231, "id": "MD_1245924589329419442269459", "wf": 4.312652487829917, "hash": "12459245893294194422694592161434159151943524456448669424441057501767407089307696727465184277262665824435162054947499063627690088014662363140274330269707311"}
|
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displacement": {"value": 0.01, "units": "angstrom"}}, "hash": "12557655001137733979937290468418971956634918345986258544188082841373241948221600364732829041623313605162991274412925061258638168135578028519753783535416497", "id": "MD_1255765500113773397993729"}
|
PO_1062851289602792187842863
|
10628512896027921878428631263526159419779861469135896224677322251737793970110275990475150942374141707987452686255163111067792501336207150917334978386299427
| 2025-04-16T15:42:26
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -60.379276
|
[] |
[] | null | 0
|
unknown
| null | null | null | null | null | null |
CO_4358388391787962578153007
|
4358388391787962578153007544513409117152310747096462557434903590913424580270746979926371254557410953664608515502064366635178428800278794506586823382413481
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[
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0
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2.504582866938353,
0
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[
2.9257568071932152e-21,
0,
23.44178573351778
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[
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10.335934087399018
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15.950292075911856
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[
1.046948296728886e-18,
-5.553594312824718e-19,
7.491442565083907
]
] |
[
true,
true,
true
] |
C2F2Mo3
|
C2F2Mo3
|
A3B2C2
|
[
"C",
"F",
"Mo"
] |
[
0.2857142857142857,
0.2857142857142857,
0.42857142857142855
] |
[
42,
42,
42,
6,
6,
9,
9
] | 7
| 3
| 0
|
[
0,
0,
0
] |
[
"c2db_atoms_2230"
] | null |
data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/4935/MD_7616436423920760990644935.json
| null |
{"efermi": 1.6596567334728398, "id": "MD_7616436423920760990644935", "wf": 6.023370389198668, "hash": "7616436423920760990644935488724731212942308646479223608929416493203596774984865538135554073271191320479073832712199514604474611435343620125136107295641513"}
|
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displacement": {"value": 0.01, "units": "angstrom"}}, "hash": "12557655001137733979937290468418971956634918345986258544188082841373241948221600364732829041623313605162991274412925061258638168135578028519753783535416497", "id": "MD_1255765500113773397993729"}
|
PO_4725740364960423431569421
|
4725740364960423431569421302329472543721684891930599950385083077166516596940876550532783789899420691134449694994917195637499709409851283413679397346852747
| 2025-04-16T15:44:43
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -29.544421
|
[] |
[] | null | 0.829164
|
unknown
| null | null | null | null | null | null |
CO_2170145015561756311824607
|
2170145015561756311824607274974146128717936742455617195027761080166756638458160418100140964138100753630524159343395227807340063692641387521366885561966580
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[
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0
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0
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[
4.390797513318826e-20,
0,
18.838005600000002
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[
[
1.3477318089877457e-15,
1.9826956574930295,
10.194446079566776
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1.485098983377927e-15,
1.9827035198728755,
11.165754988146906
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[
5.846460791071736e-16,
1.5137758044399116e-10,
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1.716437865171913,
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8.64355932279626
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[
1.7164378651719128,
0.9917056669760393,
7.672250389682838
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] |
[
true,
true,
true
] |
H2O2Os
|
H2O2Os
|
A2B2C
|
[
"H",
"O",
"Os"
] |
[
0.4,
0.4,
0.2
] |
[
8,
1,
76,
8,
1
] | 5
| 3
| 0
|
[
0,
0,
0
] |
[
"c2db_atoms_2924"
] | null |
data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/2593/MD_1922472302427775439102593.json
| null |
{"efermi": 0.30758725114372243, "id": "MD_1922472302427775439102593", "wf": 1.8459344831906215, "hash": "1922472302427775439102593238943630991745666345245786295589044971929916373669207241948108321101364039102683665564618632998040236609941873310305550096122091"}
|
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displacement": {"value": 0.01, "units": "angstrom"}}, "hash": "12557655001137733979937290468418971956634918345986258544188082841373241948221600364732829041623313605162991274412925061258638168135578028519753783535416497", "id": "MD_1255765500113773397993729"}
|
PO_1065531698037103709659270
|
1065531698037103709659270402342972476803351287996429225236783275497358464611643550315839633323994090759418829706817072598807733328385569347360563822240866
| 2025-04-16T21:57:13
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -39.634554
|
[] |
[] | null | 0
|
unknown
| null | null | null | null | null | null |
CO_5228749423535296906309187
|
5228749423535296906309187154211316904924983673387323965692713328655607100172844834608945087187381853212892045690029272259773852995185630570995366265087621
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|
[
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0
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3.458434158907486,
0
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[
1.0330341825845177e-17,
0,
21.341805962036666
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[
[
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[
1.3067622342234322e-16,
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11.604413484108626
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[
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10.83025082931734
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[
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10.51155293061878
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7.819142074052243
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[
-2.824785944174368e-17,
-2.6570721118454713e-17,
13.522661674543476
]
] |
[
true,
true,
true
] |
Br2N2Os2
|
BrNOs
|
ABC
|
[
"Br",
"N",
"Os"
] |
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
76,
76,
7,
7,
35,
35
] | 6
| 3
| 0
|
[
0,
0,
0
] |
[
"c2db_atoms_445"
] | null |
data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/4736/MD_2247227981647523835014736.json
| null |
{"efermi": -0.22346243878133776, "id": "MD_2247227981647523835014736", "wf": 4.752996585754328, "hash": "224722798164752383501473689832154817746159047379175012553129997758394811211327302748008902426099665689837588644826268267473469572188073338906358560044769"}
|
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displacement": {"value": 0.01, "units": "angstrom"}}, "hash": "12557655001137733979937290468418971956634918345986258544188082841373241948221600364732829041623313605162991274412925061258638168135578028519753783535416497", "id": "MD_1255765500113773397993729"}
|
PO_1064439574785915698944733
|
10644395747859156989447330970630823793577544110458144814265449794801497867833160484336715372059688280758524860720354686848155758913852736715581691429522517
| 2025-04-16T17:45:01
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -17.282557
|
[] |
[] | null | 0
|
unknown
| null | null | null | null | null | null |
CO_1121473306198135252896738
|
11214733061981352528967384765212593218514891649734382875483996472442869100089774755386433828403535027820573680338823105483540543048309393099824541351948603
|
13088009422426290354406614749897613317917027275692928930378174866220996026950746029800965835585262833791986449474453550682012874637950263800303750224841250
|
[
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3.209605276762109,
1.5423402359772286e-18,
0
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[
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2.7795997057965693,
0
],
[
1.1099586264072035e-15,
1.9225047352366393e-15,
18.127
]
] |
[
[
1.1147720596355113e-15,
1.9232155359311814e-15,
9.063500260604211
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[
1.6048026383810556,
0.9265332352655256,
11.111604802865664
],
[
1.6048026383810552,
0.9265332352655246,
7.0153959867402715
]
] |
[
true,
true,
true
] |
CrSb2
|
CrSb2
|
A2B
|
[
"Cr",
"Sb"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
24,
51,
51
] | 3
| 2
| 0
|
[
0,
0,
0
] |
[
"c2db_atoms_64"
] | null |
data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/1237/MD_4803828680369517774171237.json
| null |
{"efermi": 0.5279020291369596, "id": "MD_4803828680369517774171237", "wf": 4.79147500836769, "hash": "4803828680369517774171237750506253234187611262754907966430414178143390663581894417482592419735971404775026193640217152835771863964924817625615620604586570"}
|
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displacement": {"value": 0.01, "units": "angstrom"}}, "hash": "12557655001137733979937290468418971956634918345986258544188082841373241948221600364732829041623313605162991274412925061258638168135578028519753783535416497", "id": "MD_1255765500113773397993729"}
|
PO_1022950412564722333568542
|
10229504125647223335685429392235156197838540122751203435025512469730789178091513483221471829009153227552124905440536923629541724136924814545587474952898790
| 2025-04-16T21:38:17
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -29.222054
|
[] |
[] | null | 0.267277
|
unknown
| null | null | null | null | null | null |
CO_8215209390868160498327703
|
8215209390868160498327703813857884251880053357919722723729862568070836911174276533543912533679142020666893514255680104525505277348057661098893269169686997
|
7217558732932380665175973369922525464262339146181439582713796883468447353477528694981923724717379253909645627005576695551620879006700528474478907029634536
|
[
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0
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[
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0,
18.04765297207817
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2.8518528605795197,
10.549507931938704
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] |
[
true,
true,
true
] |
Cl6Ir2
|
Cl3Ir
|
A3B
|
[
"Cl",
"Ir"
] |
[
0.75,
0.25
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[
77,
77,
17,
17,
17,
17,
17,
17
] | 8
| 2
| 0
|
[
0,
0,
0
] |
[
"c2db_atoms_2628"
] | null |
data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/5096/MD_1337370141902563524305096.json
| null |
{"efermi": -2.727835224147962, "id": "MD_1337370141902563524305096", "wf": 5.398639411321388, "hash": "13373701419025635243050964488843831873200496098390319861607150037173668560700641496447318713044943735416445844480863523105379870295959173414659989610141261"}
|
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displacement": {"value": 0.01, "units": "angstrom"}}, "hash": "12557655001137733979937290468418971956634918345986258544188082841373241948221600364732829041623313605162991274412925061258638168135578028519753783535416497", "id": "MD_1255765500113773397993729"}
|
PO_1022551479133133645955118
|
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| 2025-04-16T21:22:14
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -13.609288
|
[] |
[] | null | 0
|
unknown
| null | null | null | null | null | null |
CO_4034598324509280997459245
|
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[
0,
0,
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[
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10.719553096536597
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[
2.83161089374697e-16,
2.3211448041187395,
7.502625626554036
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[
true,
true,
true
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I2Mo
|
I2Mo
|
A2B
|
[
"I",
"Mo"
] |
[
0.6666666666666666,
0.3333333333333333
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[
42,
53,
53
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| 2
| 0
|
[
0,
0,
0
] |
[
"c2db_atoms_2299"
] | null |
data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/9760/MD_3484217086955253341139760.json
| null |
{"efermi": 0.1981886027979044, "id": "MD_3484217086955253341139760", "wf": 3.639519977277548, "hash": "3484217086955253341139760337123797812789158114643364732382392359903262539451052706426293169140246666669798083226941559912779679921325403315324881021653804"}
|
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displacement": {"value": 0.01, "units": "angstrom"}}, "hash": "12557655001137733979937290468418971956634918345986258544188082841373241948221600364732829041623313605162991274412925061258638168135578028519753783535416497", "id": "MD_1255765500113773397993729"}
|
PO_1022659344714976249276279
|
10226593447149762492762795229490325499615981127936313434497134613677569295887640215889377596935082909354807860844445875081228072809023573513778576369562472
| 2025-04-16T21:23:51
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -22.65921
|
[] |
[] | null | 0
|
unknown
| null | null | null | null | null | null |
CO_1738811122986821183824783
|
173881112298682118382478325144610234048514048637790763921912258142530453789044894343976292683448631649213225184715637922146868351412274338466316029346152
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0
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0
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[
2.8541399457603423e-17,
0,
18.98808224589213
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[
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9.494040987356211
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[
true,
true,
true
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Br2W2
|
BrW
|
AB
|
[
"Br",
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[
0.5,
0.5
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[
35,
35,
74,
74
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| 2
| 0
|
[
0,
0,
0
] |
[
"c2db_atoms_659"
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data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/8856/MD_5757401402824449156548856.json
| null |
{"efermi": -0.0442021940734068, "id": "MD_5757401402824449156548856", "wf": 4.483844228943257, "hash": "5757401402824449156548856807482644806279407275326088055034148735183451414041405063319690118915755747805799962285345268637780538410814928409397920029477534"}
|
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displacement": {"value": 0.01, "units": "angstrom"}}, "hash": "12557655001137733979937290468418971956634918345986258544188082841373241948221600364732829041623313605162991274412925061258638168135578028519753783535416497", "id": "MD_1255765500113773397993729"}
|
PO_1065192737930798456337824
|
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| 2025-04-16T17:31:41
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -21.069094
|
[] |
[] | null | 1.908161
|
unknown
| null | null | null | null | null | null |
CO_9612034524928895154823784
|
9612034524928895154823784265879997935482406601035366345804922504157335614569164851339281028471806887650831183361788140242466775202867034008053778229488970
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0
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0,
21.341805962036666
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[
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2.0768738362296928e-18,
13.677064095361235
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[
true,
true,
true
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Br2In2S2
|
BrInS
|
ABC
|
[
"Br",
"In",
"S"
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[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
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[
49,
49,
16,
16,
35,
35
] | 6
| 3
| 0
|
[
0,
0,
0
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[
"c2db_atoms_3307"
] | null |
data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/5450/MD_1886952807606514679135450.json
| null |
{"efermi": -2.168803697171567, "id": "MD_1886952807606514679135450", "wf": 5.672145899584222, "hash": "1886952807606514679135450707570762311740144651892275123987205496385839831055042574885503576171642757798365395666073474348075744027948944884484435935858496"}
|
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displacement": {"value": 0.01, "units": "angstrom"}}, "hash": "12557655001137733979937290468418971956634918345986258544188082841373241948221600364732829041623313605162991274412925061258638168135578028519753783535416497", "id": "MD_1255765500113773397993729"}
|
PO_1065150152505896783749643
|
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| 2025-04-17T18:37:27
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -13.565019
|
[] |
[] | null | 1.344494
|
unknown
| null | null | null | null | null | null |
CO_2185881589352962446544078
|
2185881589352962446544078470040292515132324627757687548998051253711219743208308849420677429003067285749963912476401496930052956198378316347074031680246239
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0
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0,
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10.51739388898301
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[
true,
true,
true
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GeS2
|
GeS2
|
A2B
|
[
"Ge",
"S"
] |
[
0.3333333333333333,
0.6666666666666666
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[
32,
16,
16
] | 3
| 2
| 0
|
[
0,
0,
0
] |
[
"c2db_atoms_3158"
] | null |
data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/6284/MD_2850250459781707101456284.json
| null |
{"efermi": -2.051318052560978, "id": "MD_2850250459781707101456284", "wf": 5.020640785632242, "hash": "2850250459781707101456284582987882433646319330179398952972899214561948681986792848144850036707132918822050565718944758509223956112997651145374272516918532"}
|
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displacement": {"value": 0.01, "units": "angstrom"}}, "hash": "12557655001137733979937290468418971956634918345986258544188082841373241948221600364732829041623313605162991274412925061258638168135578028519753783535416497", "id": "MD_1255765500113773397993729"}
|
PO_1065117889655663234913822
|
10651178896556632349138223091037199679349808672781276558566516004488077493436023502526452496114988418811795369529505671347522433706883388300704724811223814
| 2025-04-17T18:06:06
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -58.041903
|
[] |
[] | null | 0
|
unknown
| null | null | null | null | null | null |
CO_1334113851104591638837470
|
13341138511045916388374700798987165169081183484933543355019519137391860963210393209868658363628271554736738833808141583751746128836818375852927690455556056
|
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0
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22.177187069907532
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[
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8.52139659858
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[
1.7238973133852908e-15,
1.7883150718112977,
13.655901744164721
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] |
[
true,
true,
true
] |
C3Ti4
|
C3Ti4
|
A4B3
|
[
"C",
"Ti"
] |
[
0.42857142857142855,
0.5714285714285714
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[
22,
22,
22,
22,
6,
6,
6
] | 7
| 2
| 0
|
[
0,
0,
0
] |
[
"c2db_atoms_2238"
] | null |
data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/4086/MD_6758143596559212392464086.json
| null |
{"efermi": 2.180016404933891, "id": "MD_6758143596559212392464086", "wf": 3.9883666239975177, "hash": "6758143596559212392464086051382409512188002244548752805024024480455225552756546429524304102395368388839419471638015550591867213698864358915357030349704305"}
|
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displacement": {"value": 0.01, "units": "angstrom"}}, "hash": "12557655001137733979937290468418971956634918345986258544188082841373241948221600364732829041623313605162991274412925061258638168135578028519753783535416497", "id": "MD_1255765500113773397993729"}
|
PO_1066017804843176845539761
|
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| 2025-04-16T18:43:13
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -29.713688
|
[] |
[] | null | 0
|
unknown
| null | null | null | null | null | null |
CO_1260544452596775209547784
|
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|
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[
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0
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[
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[
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[
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13.492133326833986
]
] |
[
true,
true,
true
] |
I2O2Rh2
|
IORh
|
ABC
|
[
"I",
"O",
"Rh"
] |
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
45,
45,
8,
8,
53,
53
] | 6
| 3
| 0
|
[
0,
0,
0
] |
[
"c2db_atoms_628"
] | null |
data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/9987/MD_5730423581724225131849987.json
| null |
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PO_1064219306087874145940372
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| 2025-04-16T20:45:40
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -74.612843
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[] |
[] | null | 0
|
unknown
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CO_4392340188960117876703151
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[
true,
true,
true
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F2N3Ti4
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F2N3Ti4
|
A4B3C2
|
[
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"N",
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[
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0.4444444444444444
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[
22,
22,
22,
22,
7,
7,
7,
9,
9
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| 3
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|
[
0,
0,
0
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[
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data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/9542/MD_3812379569183232012509542.json
| null |
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{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displacement": {"value": 0.01, "units": "angstrom"}}, "hash": "12557655001137733979937290468418971956634918345986258544188082841373241948221600364732829041623313605162991274412925061258638168135578028519753783535416497", "id": "MD_1255765500113773397993729"}
|
PO_1064181713208051548977561
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| 2025-04-16T21:37:22
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -38.277597
|
[] |
[] | null | 0
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unknown
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CO_7074036722568076645119773
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[
true,
true,
true
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CS2Zr2
|
CS2Zr2
|
A2B2C
|
[
"C",
"S",
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[
0.2,
0.4,
0.4
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[
40,
40,
6,
16,
16
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| 3
| 0
|
[
0,
0,
0
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[
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data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/3150/MD_4344149908322751883963150.json
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|
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|
PO_1065642238961946673724479
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| 2025-04-16T22:03:29
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -54.133106
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[] |
[] | null | 0
|
unknown
| null | null | null | null | null | null |
CO_4705935028468593905253989
|
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3.967130387695604,
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10.573948408810603
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[
true,
true,
true
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Co2P2S6
|
CoPS3
|
A3BC
|
[
"Co",
"P",
"S"
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[
0.2,
0.2,
0.6
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[
27,
27,
15,
15,
16,
16,
16,
16,
16,
16
] | 10
| 3
| 0
|
[
0,
0,
0
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[
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data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/9422/MD_1329641740434640192799422.json
| null |
{"efermi": -0.9162827145262722, "id": "MD_1329641740434640192799422", "wf": 4.757677007087674, "hash": "13296417404346401927994220437869289769013257039306559799969407672282312499437178057586214842982068421183128834287470370234117973425236095985513115437860667"}
|
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displacement": {"value": 0.01, "units": "angstrom"}}, "hash": "12557655001137733979937290468418971956634918345986258544188082841373241948221600364732829041623313605162991274412925061258638168135578028519753783535416497", "id": "MD_1255765500113773397993729"}
|
PO_4741879885686537635208304
|
4741879885686537635208304870697317168096945543937816847846596507193541103151412360310613034810264382556228422827740397130231702110719191638965582899264789
| 2025-04-16T20:50:01
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -19.525806
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[] |
[] | null | 0
|
unknown
| null | null | null | null | null | null |
CO_3232815829008273096048427
|
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0
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18.127
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[
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11.10294633898895
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[
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1.910600599828835,
7.024053661013639
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[
true,
true,
true
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MoSb2
|
MoSb2
|
A2B
|
[
"Mo",
"Sb"
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[
0.3333333333333333,
0.6666666666666666
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[
42,
51,
51
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| 2
| 0
|
[
0,
0,
0
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[
"c2db_atoms_1193"
] | null |
data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/6191/MD_2132756392498120892036191.json
| null |
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|
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|
PO_4742519296297305187750987
|
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| 2025-04-17T18:48:22
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -14.447697
|
[] |
[] | null | 0
|
unknown
| null | null | null | null | null | null |
CO_9154752789859522464948358
|
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[
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0
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[
1.575660445634299e-19,
0,
17.668190968962946
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[
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[
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10.153476673727129
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[
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1.0122769251988046,
7.514714436938562
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[
true,
true,
true
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NiSe2
|
NiSe2
|
A2B
|
[
"Ni",
"Se"
] |
[
0.3333333333333333,
0.6666666666666666
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[
28,
34,
34
] | 3
| 2
| 0
|
[
0,
0,
0
] |
[
"c2db_atoms_1198"
] | null |
data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/3506/MD_7432069578520831495463506.json
| null |
{"efermi": -0.8741027810325367, "id": "MD_7432069578520831495463506", "wf": 4.389861479615306, "hash": "7432069578520831495463506801780395980825816713980682425181834081535168781592727203221097344774588278064891457317493111737741901139678112800423166303977156"}
|
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|
PO_4744237833927390389521906
|
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| 2025-04-16T18:13:42
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -36.405529
|
[] |
[] | null | 0
|
unknown
| null | null | null | null | null | null |
CO_1244525186071979189223329
|
12445251860719791892233295122624210121157364869445772025168554976518733243310322562620625991473817301434443773284264564740071502940996029627785631890780855
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0
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[
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18.411642845202184
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[
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10.955700442718628
],
[
4.5376507234993895,
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10.954650271743036
]
] |
[
true,
true,
true
] |
Cu2P2Te6
|
CuPTe3
|
A3BC
|
[
"Cu",
"P",
"Te"
] |
[
0.2,
0.2,
0.6
] |
[
29,
29,
15,
15,
52,
52,
52,
52,
52,
52
] | 10
| 3
| 0
|
[
0,
0,
0
] |
[
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] | null |
data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/8925/MD_4864893123230143170178925.json
| null |
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PO_4729417127529438702115250
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| 2025-04-16T17:48:35
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -45.777788
|
[] |
[] | null | 0.294552
|
unknown
| null | null | null | null | null | null |
CO_8920434032166734671808414
|
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0,
20.689092621722054
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2.564035582238629,
13.189930835508958
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[
true,
true,
true
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S6Ti2
|
S3Ti
|
A3B
|
[
"S",
"Ti"
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[
0.75,
0.25
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[
22,
22,
16,
16,
16,
16,
16,
16
] | 8
| 2
| 0
|
[
0,
0,
0
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[
"c2db_atoms_2641"
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data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/2036/MD_1286486864751483691912036.json
| null |
{"efermi": -0.387968699570365, "id": "MD_1286486864751483691912036", "wf": 5.238083992511342, "hash": "12864868647514836919120367391080757195144768359157567363021376286069497969212423928896051258667591792447764794991229849208678015505123486792526616412799808"}
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PO_4745603127291952805011650
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| 2025-04-16T16:28:13
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -50.690784
|
[] |
[] | null | 0
|
unknown
| null | null | null | null | null | null |
CO_7791218327128363680852686
|
7791218327128363680852686503615387900415405311140127621193503267816798033708277071460135681653147193864431210530866244156556525040699172991855350717509189
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[
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[
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0.8824210012956692,
7.476760784597431
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[
true,
true,
true
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H2NO2V2
|
H2NO2V2
|
A2B2C2D
|
[
"H",
"N",
"O",
"V"
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[
0.2857142857142857,
0.14285714285714285,
0.2857142857142857,
0.2857142857142857
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[
23,
23,
7,
8,
8,
1,
1
] | 7
| 4
| 0
|
[
0,
0,
0
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[
"c2db_atoms_1690"
] | null |
data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/5792/MD_9527199305434085554145792.json
| null |
{"efermi": 1.6205541255791862, "id": "MD_9527199305434085554145792", "wf": 2.0173244251006306, "hash": "9527199305434085554145792954935067343319733017802632721927194650368747656587361119098076898598130248233088724341713938389800379570342586826644165890614445"}
|
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displacement": {"value": 0.01, "units": "angstrom"}}, "hash": "12557655001137733979937290468418971956634918345986258544188082841373241948221600364732829041623313605162991274412925061258638168135578028519753783535416497", "id": "MD_1255765500113773397993729"}
|
PO_4737659215237294334659770
|
4737659215237294334659770985175574642789743406726027162686951551309300722761722132774020792498187184306238616364028218633818131506283248117258069892192217
| 2025-04-16T15:45:08
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -32.070288
|
[] |
[] | null | 0.653694
|
unknown
| null | null | null | null | null | null |
CO_1230849358343099619733231
|
12308493583430996197332313324932435857158009264867356680521285392726342312533490245212301797120984631804113483978396969904345396449340844749035874731544626
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0
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1.0784154530791323e-15,
1.0784154530791323e-15,
17.61186088641994
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[
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10.37786660184341
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[
0.9055337352323293,
1.1465673141782644,
10.377860573722089
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[
true,
true,
true
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Cu2Te4W
|
Cu2Te4W
|
A4B2C
|
[
"Cu",
"Te",
"W"
] |
[
0.2857142857142857,
0.5714285714285714,
0.14285714285714285
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[
74,
29,
29,
52,
52,
52,
52
] | 7
| 3
| 0
|
[
0,
0,
0
] |
[
"c2db_atoms_2831"
] | null |
data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/9356/MD_3651726441342179304569356.json
| null |
{"efermi": -0.9865772774157926, "id": "MD_3651726441342179304569356", "wf": 4.234476018426927, "hash": "3651726441342179304569356600447195050056176666871186904730704400009588193637232617479095493665953125050606426487350871059238118294684031402774175475759206"}
|
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displacement": {"value": 0.01, "units": "angstrom"}}, "hash": "12557655001137733979937290468418971956634918345986258544188082841373241948221600364732829041623313605162991274412925061258638168135578028519753783535416497", "id": "MD_1255765500113773397993729"}
|
PO_4765071020265712843287818
|
4765071020265712843287818291597744224673561229234030785881238753135605777237780707650364194597630115217496765442295227831357975116946995263281350361616237
| 2025-04-16T21:37:22
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -14.724216
|
[] |
[] | null | 0
|
unknown
| null | null | null | null | null | null |
CO_1079479520379490507970040
|
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0
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0
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[
3.0379982611837342e-18,
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18.30925973595304
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[
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2.0957449471397407e-16,
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10.46600461526322
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[
1.9005890881426393,
7.214200288414953e-18,
7.8432557968598635
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] |
[
true,
true,
true
] |
Cl2Fe
|
Cl2Fe
|
A2B
|
[
"Cl",
"Fe"
] |
[
0.6666666666666666,
0.3333333333333333
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[
26,
17,
17
] | 3
| 2
| 0
|
[
0,
0,
0
] |
[
"c2db_atoms_67"
] | null |
data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/8295/MD_9967348338127321650348295.json
| null |
{"efermi": -3.001222008736749, "id": "MD_9967348338127321650348295", "wf": 5.331939810993438, "hash": "9967348338127321650348295721825592621704182303386532994860046876021238757128486939049536202167713978180515585189508295440997439459993423707852298189684413"}
|
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displacement": {"value": 0.01, "units": "angstrom"}}, "hash": "12557655001137733979937290468418971956634918345986258544188082841373241948221600364732829041623313605162991274412925061258638168135578028519753783535416497", "id": "MD_1255765500113773397993729"}
|
PO_1066875875570129661251227
|
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| 2025-04-16T20:11:48
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -13.220439
|
[] |
[] | null | 0.420492
|
unknown
| null | null | null | null | null | null |
CO_8606725124948665453130997
|
860672512494866545313099715857519873414307553810647863476697353581091504667050750150211297502937589022640860597607454294033694010754013058207158098934603
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6046397433112195428921548909421734068426951436652958884745423561539680960478741254061088267312843658224213576686054368040276033151745419231113753173181897
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[
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0
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3.6538457736598096,
0
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[
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0,
18.85580293064
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[
[
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10.796548315223843
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[
0.0009189482124960276,
2.435035283132704,
8.06049752558429
]
] |
[
true,
true,
true
] |
Cl2Pb2
|
ClPb
|
AB
|
[
"Cl",
"Pb"
] |
[
0.5,
0.5
] |
[
17,
17,
82,
82
] | 4
| 2
| 0
|
[
0,
0,
0
] |
[
"c2db_atoms_2713"
] | null |
data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/8307/MD_6799670526280732235988307.json
| null |
{"efermi": -1.0507693683249395, "id": "MD_6799670526280732235988307", "wf": 5.285500873441998, "hash": "6799670526280732235988307035489255745213317483884528591537013265667821120195677041830083480209994492253654126617445008968375112164122191837475674878108401"}
|
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displacement": {"value": 0.01, "units": "angstrom"}}, "hash": "12557655001137733979937290468418971956634918345986258544188082841373241948221600364732829041623313605162991274412925061258638168135578028519753783535416497", "id": "MD_1255765500113773397993729"}
|
PO_1066927035635553130133247
|
10669270356355531301332474719434009492303118045595784158153506794849334221163555331050662285653059407140148973052240450878949600196670223863492522258461363
| 2025-04-16T15:44:34
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -28.168634
|
[] |
[] | null | 0
|
unknown
| null | null | null | null | null | null |
CO_3055083796633137668551631
|
3055083796633137668551631631365307265411331930036089740774564743264275397631377747910472435282899424037683757543090864692544034706022922038274510386512918
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|
[
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0
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0
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[
1.2907160766316749e-15,
1.2907160766316749e-15,
21.07899318448914
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[
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10.539496592229122
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[
2.1865721304187904,
4.452057977867471,
10.539496592257604
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4.45205797786747,
2.18657213041879,
10.539496592257604
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[
2.0135946648828584,
2.01359466488286,
8.747190991193898
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[
0.5075996875612898,
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7.309021460733086
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[
2.013594664882297,
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12.331802193306652
],
[
0.5075996875570623,
0.5075996875570601,
13.769971723757145
]
] |
[
true,
true,
true
] |
AuCa2Cl2S2
|
AuCa2Cl2S2
|
A2B2C2D
|
[
"Au",
"Ca",
"Cl",
"S"
] |
[
0.14285714285714285,
0.2857142857142857,
0.2857142857142857,
0.2857142857142857
] |
[
79,
16,
16,
20,
17,
20,
17
] | 7
| 4
| 0
|
[
0,
0,
0
] |
[
"c2db_atoms_915"
] | null |
data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/1834/MD_5073459948682822352121834.json
| null |
{"efermi": -2.425529847129413, "id": "MD_5073459948682822352121834", "wf": 6.066020130371951, "hash": "5073459948682822352121834618665773748567249720758595243735439955589444647056483449518035101762384022709112073311474288332398998757620461854264708261700917"}
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PO_1024012073428598608825308
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| 2025-04-16T17:50:51
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -71.560547
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[] |
[] | null | 0
|
unknown
| null | null | null | null | null | null |
CO_2934936660674888141554791
|
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4.039639512703491,
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[
true,
true,
true
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Cl4Hf4S4
|
ClHfS
|
ABC
|
[
"Cl",
"Hf",
"S"
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[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
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[
72,
16,
17,
72,
17,
16,
72,
17,
16,
72,
16,
17
] | 12
| 3
| 0
|
[
0,
0,
0
] |
[
"c2db_atoms_2362"
] | null |
data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/3040/MD_1790639035200314565003040.json
| null |
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|
PO_1067464305556981485762774
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| 2025-04-16T18:41:33
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -78.180533
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[] |
[] | null | 0
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unknown
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CO_1329078933072216591546317
|
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[
2.3601699437218693e-15,
1.7570162776229958,
7.471203479548695
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[
true,
true,
true
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C3O2Ti4
|
C3O2Ti4
|
A4B3C2
|
[
"C",
"O",
"Ti"
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[
0.3333333333333333,
0.2222222222222222,
0.4444444444444444
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[
22,
22,
22,
22,
6,
6,
6,
8,
8
] | 9
| 3
| 0
|
[
0,
0,
0
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[
"c2db_atoms_1749"
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data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/4930/MD_1088118790638063495334930.json
| null |
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|
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displacement": {"value": 0.01, "units": "angstrom"}}, "hash": "12557655001137733979937290468418971956634918345986258544188082841373241948221600364732829041623313605162991274412925061258638168135578028519753783535416497", "id": "MD_1255765500113773397993729"}
|
PO_1067642806703453647172194
|
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| 2025-04-16T16:55:51
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -12.845676
|
[] |
[] | null | 5.783509
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unknown
| null | null | null | null | null | null |
CO_5872075362088069631522507
|
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[
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0,
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[
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10.30434163285814
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[
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2.3888604222286984,
7.500000000000001
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[
true,
true,
true
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CaCl2
|
CaCl2
|
A2B
|
[
"Ca",
"Cl"
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[
0.3333333333333333,
0.6666666666666666
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[
20,
17,
17
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| 2
| 0
|
[
0,
0,
0
] |
[
"c2db_atoms_3516"
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data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/6488/MD_1251827361805018941806488.json
| null |
{"efermi": -2.5984794210649396, "id": "MD_1251827361805018941806488", "wf": 5.2641973099157555, "hash": "12518273618050189418064886246300237865202212698969404965772918945508600574411200780645889751804325102001208903875423127819129644532030584820532013937731708"}
|
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displacement": {"value": 0.01, "units": "angstrom"}}, "hash": "12557655001137733979937290468418971956634918345986258544188082841373241948221600364732829041623313605162991274412925061258638168135578028519753783535416497", "id": "MD_1255765500113773397993729"}
|
PO_1024151572069312495410788
|
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| 2025-04-16T21:57:13
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -36.426254
|
[] |
[] | null | 0
|
unknown
| null | null | null | null | null | null |
CO_5537199117018828491014866
|
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[
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0
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[
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2.0612762351660904e-15,
19.439802017423197
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[
[
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12.519432342810617
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[
1.4410401144225382,
0.6880512202544443,
6.920386862779583
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] |
[
true,
true,
true
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CSe2V2
|
CSe2V2
|
A2B2C
|
[
"C",
"Se",
"V"
] |
[
0.2,
0.4,
0.4
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[
23,
23,
6,
34,
34
] | 5
| 3
| 0
|
[
0,
0,
0
] |
[
"c2db_atoms_1065"
] | null |
data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/4754/MD_3325135251093642818644754.json
| null |
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|
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displacement": {"value": 0.01, "units": "angstrom"}}, "hash": "12557655001137733979937290468418971956634918345986258544188082841373241948221600364732829041623313605162991274412925061258638168135578028519753783535416497", "id": "MD_1255765500113773397993729"}
|
PO_4770654736771053295597591
|
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| 2025-04-16T18:13:40
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -12.562926
|
[] |
[] | null | 1.17094
|
unknown
| null | null | null | null | null | null |
CO_3195087128374496873809698
|
3195087128374496873809698667845273545187624329016131917167234020494232502877022584146019833787807858617170347115241173675385884076802272742439176349210599
|
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0
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3.077330076933802,
0
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[
0,
0,
17.49014366680906
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[
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1.0257766923112672,
9.990143666809061
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[
0,
2.0515533846225344,
7.5
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] |
[
true,
true,
true
] |
PdS2
|
PdS2
|
A2B
|
[
"Pd",
"S"
] |
[
0.3333333333333333,
0.6666666666666666
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[
46,
16,
16
] | 3
| 2
| 0
|
[
0,
0,
0
] |
[
"c2db_atoms_3085"
] | null |
data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/3762/MD_1256579534440067848733762.json
| null |
{"efermi": -2.2174606561808816, "id": "MD_1256579534440067848733762", "wf": 5.706192467899447, "hash": "12565795344400678487337628980221516271015035194508872299317646747063000352767905123958917060063562526622279198060018457992732916403283624932603002821095121"}
|
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displacement": {"value": 0.01, "units": "angstrom"}}, "hash": "12557655001137733979937290468418971956634918345986258544188082841373241948221600364732829041623313605162991274412925061258638168135578028519753783535416497", "id": "MD_1255765500113773397993729"}
|
PO_4779040533630121455684059
|
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| 2025-04-17T18:06:06
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -25.160505
|
[] |
[] | null | 0
|
unknown
| null | null | null | null | null | null |
CO_3919399495655750737910233
|
3919399495655750737910233549436147588751079641252737373318834628914273989164400582603621666813707067603279219154839471474918315144923753010318135137280067
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|
[
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0
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[
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0,
21.341805962036666
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[
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[
2.8099214305117576e-18,
1.5004221720186661e-18,
13.837582256816537
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] |
[
true,
true,
true
] |
Br2N2Pb2
|
BrNPb
|
ABC
|
[
"Br",
"N",
"Pb"
] |
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
82,
82,
7,
7,
35,
35
] | 6
| 3
| 0
|
[
0,
0,
0
] |
[
"c2db_atoms_1548"
] | null |
data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/3211/MD_1262129272894562320433211.json
| null |
{"efermi": -2.4366918016266292, "id": "MD_1262129272894562320433211", "wf": 6.48079492742891, "hash": "12621292728945623204332117890710925131424139747937290235977302879590364097086148620483221668087566701330264525841674253725696133016068213532901563897605166"}
|
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displacement": {"value": 0.01, "units": "angstrom"}}, "hash": "12557655001137733979937290468418971956634918345986258544188082841373241948221600364732829041623313605162991274412925061258638168135578028519753783535416497", "id": "MD_1255765500113773397993729"}
|
PO_4777153075974147907051395
|
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| 2025-04-16T16:45:20
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -69.860826
|
[] |
[] | null | 0
|
unknown
| null | null | null | null | null | null |
CO_3856362886043655606153368
|
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24.745724670498163
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17.26063386975444
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[
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7.4850401304183025
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] |
[
true,
true,
true
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C2H2O2Zr3
|
C2H2O2Zr3
|
A3B2C2D2
|
[
"C",
"H",
"O",
"Zr"
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[
0.2222222222222222,
0.2222222222222222,
0.2222222222222222,
0.3333333333333333
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[
40,
40,
40,
6,
6,
8,
8,
1,
1
] | 9
| 4
| 0
|
[
0,
0,
0
] |
[
"c2db_atoms_1115"
] | null |
data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/4573/MD_9407794096459929447194573.json
| null |
{"efermi": 2.932009792051746, "id": "MD_9407794096459929447194573", "wf": 2.1170753435752676, "hash": "9407794096459929447194573710988652137452442283533466814473062436107375261894850257150467930558855511127021546453276299757287770180965313528054597850363470"}
|
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displacement": {"value": 0.01, "units": "angstrom"}}, "hash": "12557655001137733979937290468418971956634918345986258544188082841373241948221600364732829041623313605162991274412925061258638168135578028519753783535416497", "id": "MD_1255765500113773397993729"}
|
PO_1067817249269020654937393
|
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| 2025-04-16T17:18:49
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -21.769112
|
[] |
[] | null | 0
|
unknown
| null | null | null | null | null | null |
CO_1581863277969917285931597
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3.1983189340423945,
0
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5.99276214977287e-18,
0,
18.85580293064
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[
[
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9.996581916219384
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[
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2.1320600837814903,
8.860622120299073
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[
true,
true,
true
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Cl2V2
|
ClV
|
AB
|
[
"Cl",
"V"
] |
[
0.5,
0.5
] |
[
17,
17,
23,
23
] | 4
| 2
| 0
|
[
0,
0,
0
] |
[
"c2db_atoms_2095"
] | null |
data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/5595/MD_1066236802832125377975595.json
| null |
{"efermi": 0.0417146878851454, "id": "MD_1066236802832125377975595", "wf": 3.49456175672145, "hash": "10662368028321253779755957346421419005720622759694362016577959221612931977783769984476932981814309346008720021448790941175855393758295031456499036433792981"}
|
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displacement": {"value": 0.01, "units": "angstrom"}}, "hash": "12557655001137733979937290468418971956634918345986258544188082841373241948221600364732829041623313605162991274412925061258638168135578028519753783535416497", "id": "MD_1255765500113773397993729"}
|
PO_1024669142294640799654161
|
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| 2025-04-16T16:07:30
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -19.648093
|
[] |
[] | null | 0.203539
|
unknown
| null | null | null | null | null | null |
CO_9209309847447886996921956
|
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|
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|
[
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0
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2.874755439472612,
0
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[
-3.7086696619768164e-17,
0,
19.5
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[
[
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[
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11.399041307018786
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[
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1.9165036263150748,
7.920898623258607
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] |
[
true,
true,
true
] |
MoSTe
|
MoSTe
|
ABC
|
[
"Mo",
"S",
"Te"
] |
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
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[
42,
16,
52
] | 3
| 3
| 0
|
[
0,
0,
0
] |
[
"c2db_atoms_2592"
] | null |
data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/9324/MD_1140472089891046574989324.json
| null |
{"efermi": -0.1077202529586615, "id": "MD_1140472089891046574989324", "wf": 4.642337463736809, "hash": "11404720898910465749893249875872374401380423164047416328130057718827082643810181323676647257386398762110575903719529485577178513238124740292721757591220018"}
|
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displacement": {"value": 0.01, "units": "angstrom"}}, "hash": "12557655001137733979937290468418971956634918345986258544188082841373241948221600364732829041623313605162991274412925061258638168135578028519753783535416497", "id": "MD_1255765500113773397993729"}
|
PO_4784838530142536381903519
|
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| 2025-04-16T16:09:54
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -24.735418
|
[] |
[] | null | 0.415707
|
unknown
| null | null | null | null | null | null |
CO_1297966849980024266606697
|
12979668499800242666066971423494804150478420423554942121513664795895032615992610182417218528978352322153628845292204500655794935961216106810616154995168367
|
7156438538197683690588633300129112831952413461230714331461785610344550210212443164756260501353718224707225938164023523223224337743197932887120296805766657
|
[
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0,
0
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[
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2.281568248206848,
0
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[
0,
0,
17.33687946384018
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[
[
0,
0,
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[
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0.7605227494022826,
9.83687946384018
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[
1.3172640422767266,
0.7605227494022826,
7.5
]
] |
[
true,
true,
true
] |
CrO2
|
CrO2
|
A2B
|
[
"Cr",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
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[
24,
8,
8
] | 3
| 2
| 0
|
[
0,
0,
0
] |
[
"c2db_atoms_2711"
] | null |
data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/0961/MD_1319390327040633936360961.json
| null |
{"efermi": -3.3929689742203952, "id": "MD_1319390327040633936360961", "wf": 7.140892622865329, "hash": "13193903270406339363609614980616714486653457883129929780023463073188361687158766423183632981730149603775181357079100557274262080445227090565434308620762865"}
|
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displacement": {"value": 0.01, "units": "angstrom"}}, "hash": "12557655001137733979937290468418971956634918345986258544188082841373241948221600364732829041623313605162991274412925061258638168135578028519753783535416497", "id": "MD_1255765500113773397993729"}
|
PO_4787102811929477621629097
|
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| 2025-04-16T17:59:02
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -20.27678
|
[] |
[] | null | 0
|
unknown
| null | null | null | null | null | null |
CO_6320686444153600387782006
|
6320686444153600387782006916849932205845353189261394920465882940615401038191223975465080928999361255702192521427405249836325368784735980623875504670700180
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2604393042829869494017946208378960405202902155244690368342575946128110054408821879708983820530347379901747191446337450139444983158507728210885713600283711
|
[
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0
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[
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3.6968937650989218,
0
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[
8.626135728943468e-17,
0,
18.662813126546318
]
] |
[
[
4.313067864471797e-17,
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9.331406563273346
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[
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1.8484468825494609,
10.635381185776088
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[
1.8484468825497395,
1.3886734238083362e-17,
8.02743194077096
]
] |
[
true,
true,
true
] |
MoS2
|
MoS2
|
A2B
|
[
"Mo",
"S"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
42,
16,
16
] | 3
| 2
| 0
|
[
0,
0,
0
] |
[
"c2db_atoms_78"
] | null |
data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/8860/MD_6800406003657197508438860.json
| null |
{"efermi": -2.25858645696861, "id": "MD_6800406003657197508438860", "wf": 5.080057250784096, "hash": "6800406003657197508438860952362879103126089223137048521607000488877678919164188282864812979541410468228027796753300827575059211571222784671388133801980428"}
|
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displacement": {"value": 0.01, "units": "angstrom"}}, "hash": "12557655001137733979937290468418971956634918345986258544188082841373241948221600364732829041623313605162991274412925061258638168135578028519753783535416497", "id": "MD_1255765500113773397993729"}
|
PO_4785552642857143965116606
|
4785552642857143965116606172125458240718574790753874432466756369073338942484850701832469774342051110026066779734891565042022475243428711999726260134459171
| 2025-04-16T16:10:20
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -8.358662
|
[] |
[] | null | 0.025647
|
unknown
| null | null | null | null | null | null |
CO_1711398796425990225539477
|
1711398796425990225539477288848438326493814283401061439911493952217116074069714651849378648949611130025392321064447927421677727037502007218381359682667641
|
3825347818133622970136068499849420621321588070233396263631692288787508048126409805332764203258579618945865641288711974544119320972228605598741166026651350
|
[
[
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0,
0
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[
-2.361611877280036,
4.090431759207139,
0
],
[
0,
0,
19.680957110423442
]
] |
[
[
0.00024695253591179334,
2.7278228850068102,
11.616224392715672
],
[
2.361860377229905,
1.3636916778200319,
7.500000000000001
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[
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0.0004544773371874608,
12.180957110423442
],
[
-0.0002511513073216157,
2.7287535876392908,
8.064734291200875
]
] |
[
true,
true,
true
] |
Hg2Te2
|
HgTe
|
AB
|
[
"Hg",
"Te"
] |
[
0.5,
0.5
] |
[
80,
52,
52,
80
] | 4
| 2
| 0
|
[
0,
0,
0
] |
[
"c2db_atoms_2431"
] | null |
data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/2112/MD_1073218269496730565762112.json
| null |
{"efermi": -1.8536987269156908, "id": "MD_1073218269496730565762112", "wf": 5.209362991159392, "hash": "10732182694967305657621129501468080525306446382992945442847503386699810201768511037684826275217851613464400854531075755736273564207731261547826304213655318"}
|
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displacement": {"value": 0.01, "units": "angstrom"}}, "hash": "12557655001137733979937290468418971956634918345986258544188082841373241948221600364732829041623313605162991274412925061258638168135578028519753783535416497", "id": "MD_1255765500113773397993729"}
|
PO_4785623356123331672309606
|
4785623356123331672309606193440031370265681731061117433976321754589439467502422661154115584404630175439752917419363409890589957781330623631122011595880233
| 2025-04-16T20:05:02
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -24.635754
|
[] |
[] | null | 0
|
unknown
| null | null | null | null | null | null |
CO_7688796603890872854255807
|
7688796603890872854255807094021745840446721473942619817176010546173673472079022178293975242280269509877457195294280552789283505451845146220504851371508093
|
5922006868095217641401058885365877302451186991372751619062903373348801841585165887915732284444319754378754878403442549323084841725696092553664835877031317
|
[
[
3.263160961538206,
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0
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[
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2.825980289329742,
0
],
[
-4.30576426954388e-18,
0,
21.925675962239573
]
] |
[
[
1.6315804807691028,
0.9419934297765805,
9.57556842408889
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[
1.6315804807691028,
0.9419934297765805,
12.3501053231487
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[
2.8746308887934285e-18,
1.883986859553161,
7.486348112098552
],
[
-3.372911206519324e-17,
1.883986859553161,
14.439285386624073
]
] |
[
true,
true,
true
] |
Ta2Te2
|
TaTe
|
AB
|
[
"Ta",
"Te"
] |
[
0.5,
0.5
] |
[
73,
73,
52,
52
] | 4
| 2
| 0
|
[
0,
0,
0
] |
[
"c2db_atoms_1795"
] | null |
data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/0499/MD_4909268109703179057520499.json
| null |
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PO_1025464207118610753390641
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| 2025-04-16T21:30:02
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DS_8hgxhsfkcfa7_0
| 1
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GPAW
|
DFT-PBE
| -93.520761
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[] |
[] | null | 0
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unknown
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CO_9777695782928398370794186
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[
true,
true,
true
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C3H2O2Ta4
|
C3H2O2Ta4
|
A4B3C2D2
|
[
"C",
"H",
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0.18181818181818182,
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73,
73,
73,
6,
6,
6,
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8,
1,
1
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| 4
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[
0,
0,
0
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[
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data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/5934/MD_1143940688108316101795934.json
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PO_1069954025724616576901674
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| 2025-04-16T21:22:14
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DS_8hgxhsfkcfa7_0
| 1
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GPAW
|
DFT-PBE
| -13.024034
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[] |
[] | null | 0
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unknown
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CO_1175892400834916238653990
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[
true,
true,
true
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Br2Hg2S2
|
BrHgS
|
ABC
|
[
"Br",
"Hg",
"S"
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[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
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[
80,
80,
16,
16,
35,
35
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| 3
| 0
|
[
0,
0,
0
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[
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data/MD/3729/MD_1255765500113773397993729.json
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data/MD/6241/MD_8299644535598175762916241.json
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PO_1024860238878828888179486
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| 2025-04-16T15:45:35
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -19.312442
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[] |
[] | null | 0.025477
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unknown
| null | null | null | null | null | null |
CO_8848680358589656148819477
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[
true,
true,
true
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I2V2
|
IV
|
AB
|
[
"I",
"V"
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[
0.5,
0.5
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[
53,
53,
23,
23
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| 2
| 0
|
[
0,
0,
0
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[
"c2db_atoms_2430"
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data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/6916/MD_5439546141686878898036916.json
| null |
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|
PO_1068372410585636907389187
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| 2025-04-16T21:30:02
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -14.451767
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[] |
[] | null | 0.864707
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unknown
| null | null | null | null | null | null |
CO_6106057968257783002929243
|
6106057968257783002929243311462245027855671395199399199879056417363273059246459809936229359949926790380168343959972690798339637386512517109893668377384669
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0
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18.85580293064
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[
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[
true,
true,
true
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F2Pd2
|
FPd
|
AB
|
[
"F",
"Pd"
] |
[
0.5,
0.5
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[
9,
9,
46,
46
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| 2
| 0
|
[
0,
0,
0
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[
"c2db_atoms_2954"
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data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/3489/MD_1069793943258573969523489.json
| null |
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|
PO_1068787158088904840086199
|
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| 2025-04-16T18:55:55
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -33.279005
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[] |
[] | null | 0.354529
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unknown
| null | null | null | null | null | null |
CO_1309288693163753914485469
|
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[
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[
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[
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13.378531454444635
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] |
[
true,
true,
true
] |
Cl2Ir2S2
|
ClIrS
|
ABC
|
[
"Cl",
"Ir",
"S"
] |
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
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[
77,
77,
16,
16,
17,
17
] | 6
| 3
| 0
|
[
0,
0,
0
] |
[
"c2db_atoms_2677"
] | null |
data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/1795/MD_1213482724758669756661795.json
| null |
{"efermi": -1.3830761429074938, "id": "MD_1213482724758669756661795", "wf": 5.479555820866914, "hash": "1213482724758669756661795692857124132529579995831035933077322462442048550820262140688683548495278385568285386552728717431649766526385708648311859930763107"}
|
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displacement": {"value": 0.01, "units": "angstrom"}}, "hash": "12557655001137733979937290468418971956634918345986258544188082841373241948221600364732829041623313605162991274412925061258638168135578028519753783535416497", "id": "MD_1255765500113773397993729"}
|
PO_4503548684933124481747882
|
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| 2025-04-16T20:57:06
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -31.092372
|
[] |
[] | null | 0
|
unknown
| null | null | null | null | null | null |
CO_4609032563004790295098434
|
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0
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[
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[
2.1157779739457474e-17,
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13.7652950554067
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] |
[
true,
true,
true
] |
I2Os2Se2
|
IOsSe
|
ABC
|
[
"I",
"Os",
"Se"
] |
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
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[
76,
76,
34,
34,
53,
53
] | 6
| 3
| 0
|
[
0,
0,
0
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[
"c2db_atoms_2070"
] | null |
data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/5408/MD_5570811184646914280225408.json
| null |
{"efermi": -0.3150826234980097, "id": "MD_5570811184646914280225408", "wf": 4.842693603502011, "hash": "5570811184646914280225408740368640027039566234768989793780531300736327195061648760022634803838951346167488410145352995921678021098299605840940197709121733"}
|
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displacement": {"value": 0.01, "units": "angstrom"}}, "hash": "12557655001137733979937290468418971956634918345986258544188082841373241948221600364732829041623313605162991274412925061258638168135578028519753783535416497", "id": "MD_1255765500113773397993729"}
|
PO_4501039854249040045279693
|
4501039854249040045279693546514135609836811984014899036826669089859138079389475787461209373004887927828377483055826283786629375303250348044926450633141586
| 2025-04-16T15:42:55
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -86.763861
|
[] |
[] | null | 0
|
unknown
| null | null | null | null | null | null |
CO_1299411881551429935333837
|
12994118815514299353338378792333079735828258470815756789822860391815922964983999788509671632680100626719995280830570237125187385954957761994890252066792553
|
13136427276807753297353349338830832351440468094998946757694133774930700456978414061280706132743351615629160799630161152185216284859550334854528632914820109
|
[
[
2.946609869537265,
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0
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[
-1.4733049347686327,
2.5518390020612207,
0
],
[
-9.17947196437638e-18,
8.502220444419619e-38,
25.503609093682947
]
] |
[
[
1.2536718170319747e-15,
1.7012260013741483,
11.59631108800853
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[
1.4733049347686336,
0.8506130006870741,
13.903183283047767
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[
1.4857240152301973e-16,
2.3827903149850433e-17,
9.312764426869965
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[
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16.187580482926954
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[
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6.096165794685063e-18,
12.749847651047881
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[
1.4733049347686336,
0.8506130006870741,
10.33722554052326
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[
1.3168807900949387e-15,
1.7012260013741483,
15.162483314669554
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[
1.4733049347686336,
0.8506130006870741,
17.438701146570054
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[
1.2395788376572331e-15,
1.7012260013741483,
8.06160793989714
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[
1.4733049347686336,
0.8506130006870741,
18.410721079484865
],
[
1.2771291553629094e-15,
1.7012260013741483,
7.089638037036575
]
] |
[
true,
true,
true
] |
C3H2Mn4O2
|
C3H2Mn4O2
|
A4B3C2D2
|
[
"C",
"H",
"Mn",
"O"
] |
[
0.2727272727272727,
0.18181818181818182,
0.36363636363636365,
0.18181818181818182
] |
[
25,
25,
25,
25,
6,
6,
6,
8,
8,
1,
1
] | 11
| 4
| 0
|
[
0,
0,
0
] |
[
"c2db_atoms_1582"
] | null |
data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/3405/MD_1122359228457375605223405.json
| null |
{"efermi": 3.338268363213389, "id": "MD_1122359228457375605223405", "wf": 1.6790421790336727, "hash": "11223592284573756052234050437154495215847720612902175599763155637916406741529698879751263384961674060271948849931412219777229347489921644627699909049268930"}
|
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displacement": {"value": 0.01, "units": "angstrom"}}, "hash": "12557655001137733979937290468418971956634918345986258544188082841373241948221600364732829041623313605162991274412925061258638168135578028519753783535416497", "id": "MD_1255765500113773397993729"}
|
PO_4511940285231255979358626
|
4511940285231255979358626903231775336182894030842108174988002747402585753234190216588865316201384742357150393902581502027125697884195875278867654955060027
| 2025-04-16T21:30:02
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -45.05751
|
[] |
[] | null | 2.063983
|
unknown
| null | null | null | null | null | null |
CO_4314023590483397761814195
|
4314023590483397761814195574333501688905318760816235573715849713020096636710896772999917353765835557170691059543416552207056219931805915334651211021836871
|
1321340107823809850512288335132381050739238709936400427995745437787954593910567288908522466361983270776619425633188327993560694615344279976652338607771169
|
[
[
4.147870683287608,
8.329438227902869e-19,
0
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[
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3.581981373051032,
0
],
[
-9.272080035292188e-18,
0,
21.341805962036666
]
] |
[
[
2.0739353416438036,
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9.80763603985555
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[
5.3223317599347015e-17,
1.790990686525516,
11.534169240280054
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[
2.0739353416438036,
1.790990686525516,
10.983339952881023
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[
8.91183564356295e-18,
1.1808421499355686e-18,
10.358467878871759
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[
2.0739353416438036,
1.790990686525516,
7.715384531190118
],
[
-8.950119150195076e-18,
-1.3257538571873579e-19,
13.626421136835715
]
] |
[
true,
true,
true
] |
Br2Hf2N2
|
BrHfN
|
ABC
|
[
"Br",
"Hf",
"N"
] |
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
72,
72,
7,
7,
35,
35
] | 6
| 3
| 0
|
[
0,
0,
0
] |
[
"c2db_atoms_3328"
] | null |
data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/7943/MD_3672109305563139366037943.json
| null |
{"efermi": -0.8520870105824725, "id": "MD_3672109305563139366037943", "wf": 5.0827237715117635, "hash": "3672109305563139366037943448706948381514244739392332072683514832158630843102396814890404326950518794335487495425948266020063373217954764147665416563467452"}
|
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displacement": {"value": 0.01, "units": "angstrom"}}, "hash": "12557655001137733979937290468418971956634918345986258544188082841373241948221600364732829041623313605162991274412925061258638168135578028519753783535416497", "id": "MD_1255765500113773397993729"}
|
PO_4518189673439986513294079
|
4518189673439986513294079820929738209083404023156662310535781798123842985646979037583544678249497167031380214496758236627241128404074165557680653081646410
| 2025-04-16T16:51:12
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -12.556456
|
[] |
[] | null | 0.75024
|
unknown
| null | null | null | null | null | null |
CO_5312186729332705311961845
|
5312186729332705311961845952055437928037575059747486820246556105936935887909409514667531576850849971893210007955364881253757050192582781239855900067366202
|
13340186846486659640371430495174753579008272891115096256978280115032193616316587680383500407407535819640427204955259274660099139668609334748045265311633502
|
[
[
3.756088740328832,
-1.891237087336516e-18,
0
],
[
-2.3046513663144567e-17,
6.059436708615192,
0
],
[
1.081860389052437e-17,
0,
17.638184619999997
]
] |
[
[
5.415537300282922e-18,
0.00021425433792831723,
8.819372175916078
],
[
-8.898384244901e-17,
2.0593401946303906,
10.199069887019443
],
[
1.878044375526853,
3.0292023513176174,
8.818896651491707
],
[
-2.362287237518419e-17,
3.999103251735221,
7.439030807446983
]
] |
[
true,
true,
true
] |
Ag2Se2
|
AgSe
|
AB
|
[
"Ag",
"Se"
] |
[
0.5,
0.5
] |
[
47,
34,
47,
34
] | 4
| 2
| 0
|
[
0,
0,
0
] |
[
"c2db_atoms_2880"
] | null |
data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/8652/MD_1162035218613324310058652.json
| null |
{"efermi": -2.959647094294052, "id": "MD_1162035218613324310058652", "wf": 5.380339434351428, "hash": "11620352186133243100586521466675564001836136540617046955759310058145417378651805050475470488433614473403805706070669871082879715487128383244706047548095745"}
|
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displacement": {"value": 0.01, "units": "angstrom"}}, "hash": "12557655001137733979937290468418971956634918345986258544188082841373241948221600364732829041623313605162991274412925061258638168135578028519753783535416497", "id": "MD_1255765500113773397993729"}
|
PO_4499160922711304032199165
|
4499160922711304032199165870294100838133469931518157833459422375568725717375108615019812585153968290676347951483104507709582327725090555037798083998390327
| 2025-04-16T15:41:03
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -34.79779
|
[] |
[] | null | 0
|
unknown
| null | null | null | null | null | null |
CO_7529030991896759450931478
|
7529030991896759450931478309813618292106123337696221160834595867490032820386734664738055102621176843199332076076475287267573483535512270990417983030425553
|
1989396585241248574080313978892447280308676046867857614723177447992827552596376239765782889288677950988005841840918735073715197690485418431121492072948649
|
[
[
6.427760136246024,
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0
],
[
-7.462562274101024e-18,
6.427936987698657,
0
],
[
-1.8162009391458292e-19,
-1.4429504376487921e-39,
16.50815702980475
]
] |
[
[
3.2138800625545656,
-5.763348220953217e-9,
8.254078510964577
],
[
-6.762483625209286e-9,
3.213968487841556,
8.254078530898774
],
[
0.9441611327449293,
0.9442235762053279,
8.254483476860374
],
[
4.1580428370825695,
2.269746535776097,
8.25367535596087
],
[
5.483598991645018,
5.483713398232307,
8.253673598585774
],
[
2.2697172860919097,
4.158190440156821,
8.25448165418699
]
] |
[
true,
true,
true
] |
Mo2Se4
|
MoSe2
|
A2B
|
[
"Mo",
"Se"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
42,
42,
34,
34,
34,
34
] | 6
| 2
| 0
|
[
0,
0,
0
] |
[
"c2db_atoms_2300"
] | null |
data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/1653/MD_8527685277678191507761653.json
| null |
{"efermi": -2.2801748375939708, "id": "MD_8527685277678191507761653", "wf": 4.63527406668207, "hash": "8527685277678191507761653485631832827284873614672640433533777456603983429369429687318275740912666433118545721472762633035519439715986952930875349778262038"}
|
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displacement": {"value": 0.01, "units": "angstrom"}}, "hash": "12557655001137733979937290468418971956634918345986258544188082841373241948221600364732829041623313605162991274412925061258638168135578028519753783535416497", "id": "MD_1255765500113773397993729"}
|
PO_1069152610681552830185275
|
10691526106815528301852756970750975540857028170452595976475414437524599844895592350471988585533112010728605840523066457101690137795862470235623115782150647
| 2025-04-16T18:52:40
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -21.745377
|
[] |
[] | null | 0
|
unknown
| null | null | null | null | null | null |
CO_1010381342821163885727362
|
10103813428211638857273622470802203812731365178270237761542190230261911209196050063549012570808232485135322157089588047771553621141931337943817543593803247
|
11747847739902552804597609733911396273130491775400747310997755067938598603555174044976721759506137674006376614965008928079582012583149104094115103801820906
|
[
[
3.969533483464694,
3.745641784615571e-19,
0
],
[
2.4283242843104086e-16,
3.969533483464694,
0
],
[
-2.8384449271409426e-18,
0,
19.101219330881975
]
] |
[
[
6.85864041304163e-16,
6.865343640823662e-16,
11.424735228490349
],
[
1.9847667417323476,
1.9847667417323476,
7.676484316897254
],
[
1.9847667417323476,
5.60833349558945e-16,
9.550608999908272
],
[
6.822647388265229e-16,
1.9847667417323476,
9.550608999908272
]
] |
[
true,
true,
true
] |
Br2Ta2
|
BrTa
|
AB
|
[
"Br",
"Ta"
] |
[
0.5,
0.5
] |
[
35,
35,
73,
73
] | 4
| 2
| 0
|
[
0,
0,
0
] |
[
"c2db_atoms_1285"
] | null |
data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/4428/MD_1031823293723942480374428.json
| null |
{"efermi": 0.7279767329478639, "id": "MD_1031823293723942480374428", "wf": 2.839246554083397, "hash": "10318232937239424803744284605801845075506435667611919065465177176987288547932759406857185837983269984986168048128225712622592124720749000776752648492748731"}
|
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displacement": {"value": 0.01, "units": "angstrom"}}, "hash": "12557655001137733979937290468418971956634918345986258544188082841373241948221600364732829041623313605162991274412925061258638168135578028519753783535416497", "id": "MD_1255765500113773397993729"}
|
PO_1068923632569911773671536
|
1068923632569911773671536437421896719283481471135278243929629828304667410253149300834295416298645124047172401451875691698955058797555167742656040268131950
| 2025-04-16T21:21:56
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -7.268964
|
[] |
[] | null | 0
|
unknown
| null | null | null | null | null | null |
CO_2524543448879561461012369
|
2524543448879561461012369552771386460319347196485986097751021392905311464886885448585682052854082569412252122367868079576528962268509204601811267596162395
|
9899108135182608905239833683220005071167378228071906436219898537282449180459948590796375079252294029535677527835601919605252466612169908349737637285879245
|
[
[
4.033785810212567,
-1.9953128589412966e-17,
0
],
[
-2.016892905106284,
3.493360985069276,
0
],
[
1.1099586264072035e-15,
1.9225047352366393e-15,
18.127
]
] |
[
[
1.2584287092056282e-15,
2.3436935337823208e-15,
9.063499999999747
],
[
2.0168929051062845,
1.1644536616897612,
11.280329905208925
],
[
2.016892905106284,
1.1644536616897603,
6.846670094790875
]
] |
[
true,
true,
true
] |
I2Sb
|
I2Sb
|
A2B
|
[
"I",
"Sb"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
51,
53,
53
] | 3
| 2
| 0
|
[
0,
0,
0
] |
[
"c2db_atoms_397"
] | null |
data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/2311/MD_3047605892358442636312311.json
| null |
{"efermi": -0.3598169820727054, "id": "MD_3047605892358442636312311", "wf": 4.491786059243181, "hash": "3047605892358442636312311765066053777406382188416427559791477821961613638827474833290891290838747480831009690399999802012593521124963374000709478363064858"}
|
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displacement": {"value": 0.01, "units": "angstrom"}}, "hash": "12557655001137733979937290468418971956634918345986258544188082841373241948221600364732829041623313605162991274412925061258638168135578028519753783535416497", "id": "MD_1255765500113773397993729"}
|
PO_1068913007972561505232558
|
10689130079725615052325582085341083279213655341767289277351637645832634104453199119840232541027896392483770463691477274291876907853709875917155068942934986
| 2025-04-16T20:32:44
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -17.75653
|
[] |
[] | null | 0.207619
|
unknown
| null | null | null | null | null | null |
CO_1261971190053764554732887
|
1261971190053764554732887601618806588450313787488038373608707346049612212785659796271429978492953744462945855666846462314952111894171496138981281197744938
|
12919789690071668590900142930766027809287004247069489254073723864874606235784451525368753773816468410009261161949519154167466578496692153738883177511710326
|
[
[
6.505338448189274,
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0
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[
-3.2526692240946384,
5.633788356347552,
0
],
[
-3.3089018575155065e-18,
0,
17.77341970853723
]
] |
[
[
3.2526692240946367,
1.8779294521158512,
8.886698310355822
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[
1.0698802800440546e-15,
3.7558589042317023,
8.886721414100839
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[
4.198000757869385,
-0.000008659949820102508,
7.46798881884878
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[
1.1536613454234366,
1.998217384901268,
7.46798881884878
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[
-2.09899287919811,
3.635579631396107,
7.46798881884878
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[
2.3073377249154166,
0.00000867279996009619,
10.305430935290527
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[
2.0990078725020207,
3.635570935060667,
10.305430935290527
],
[
-1.1536763733227735,
1.9982087484869173,
10.305430935290525
]
] |
[
true,
true,
true
] |
Au2Cl6
|
AuCl3
|
A3B
|
[
"Au",
"Cl"
] |
[
0.25,
0.75
] |
[
79,
79,
17,
17,
17,
17,
17,
17
] | 8
| 2
| 0
|
[
0,
0,
0
] |
[
"c2db_atoms_2595"
] | null |
data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/8678/MD_9574728397009318176458678.json
| null |
{"efermi": -3.8740123900979415, "id": "MD_9574728397009318176458678", "wf": 6.588893125515941, "hash": "957472839700931817645867813837251270806894215127382347265355316369087018843448624678775915497736084507109426234351157508917087939813399949326000003891320"}
|
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displacement": {"value": 0.01, "units": "angstrom"}}, "hash": "12557655001137733979937290468418971956634918345986258544188082841373241948221600364732829041623313605162991274412925061258638168135578028519753783535416497", "id": "MD_1255765500113773397993729"}
|
PO_4793411359933252569544850
|
4793411359933252569544850544865683706595227228805443350317379552063287413677213412886893301595787705770108416318204221263582877140550439936966038179824712
| 2025-04-16T16:45:28
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -42.066464
|
[] |
[] | null | 0
|
unknown
| null | null | null | null | null | null |
CO_3479566598777274194567318
|
3479566598777274194567318755551740844794933907140677897980511725089558610074917861523754545477057733493090911577061752581902681897111361739635699762225240
|
2991660517442517639541086217623742235235420766588720638087079201364321232151432459728343309716893801981721626045479148339646870438789042022179160787237663
|
[
[
6.534560358848619,
1.4944217393860835e-18,
0
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[
1.9330707595606835e-18,
3.390595205121147,
0
],
[
2.266076717395577e-17,
0,
21.831169248704214
]
] |
[
[
3.1520187371468804,
0.8476487895748803,
12.872897059653866
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[
1.8352334979181986,
2.5429463944444604,
8.957998587663365
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[
0.974563186949639,
0.8476488051835123,
11.018235889097465
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[
4.012655403829912,
2.542946402000528,
10.812971022844117
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[
3.4430744462821856,
0.8476487839104642,
7.498861582178701
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[
1.544184621798902,
2.542946399308705,
14.332167300984766
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[
0.22083692970471747,
0.8476487800889283,
7.554974636611917
],
[
4.766420913974644,
2.542946395449014,
14.276038368861398
]
] |
[
true,
true,
true
] |
Mo2Te6
|
MoTe3
|
A3B
|
[
"Mo",
"Te"
] |
[
0.25,
0.75
] |
[
42,
42,
52,
52,
52,
52,
52,
52
] | 8
| 2
| 0
|
[
0,
0,
0
] |
[
"c2db_atoms_595"
] | null |
data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/3509/MD_3133871423485303429233509.json
| null |
{"efermi": 0.9753276919939197, "id": "MD_3133871423485303429233509", "wf": 4.477431083011336, "hash": "3133871423485303429233509484941780158693743778381319446730193622242751180738989576249522625785930247228581726008738306086828494842815114822060467637576882"}
|
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displacement": {"value": 0.01, "units": "angstrom"}}, "hash": "12557655001137733979937290468418971956634918345986258544188082841373241948221600364732829041623313605162991274412925061258638168135578028519753783535416497", "id": "MD_1255765500113773397993729"}
|
PO_4797290632730160190927080
|
4797290632730160190927080752995692028102935821415485466449410639059878434192915468792434611268948426273703235556406850997714182974504686616091041767517682
| 2025-04-16T21:13:01
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -16.417783
|
[] |
[] | null | 1.346309
|
unknown
| null | null | null | null | null | null |
CO_1963134712853768099623633
|
1963134712853768099623633118290361535637025581556464594957963114542182477065516438855008468034789373072589479997934329666175731815699496551749229753852579
|
3717428949901261350473534011360016344680746386184911926136720931214423666521052164024409001165712809504816163452160144983526182487874859642972748209979463
|
[
[
3.4022139667725866,
0,
0
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[
-1.7011069833862933,
2.9464037243352856,
0
],
[
0,
0,
17.11723831228936
]
] |
[
[
0,
0,
8.55861915614468
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[
1.701106983386293,
0.9821345747784285,
9.61723831228936
],
[
0,
1.964269149556857,
7.5
]
] |
[
true,
true,
true
] |
O2Pb
|
O2Pb
|
A2B
|
[
"O",
"Pb"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
82,
8,
8
] | 3
| 2
| 0
|
[
0,
0,
0
] |
[
"c2db_atoms_3159"
] | null |
data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/3998/MD_5879365789956482197293998.json
| null |
{"efermi": -4.250559377528344, "id": "MD_5879365789956482197293998", "wf": 7.420200678263586, "hash": "5879365789956482197293998113154403905271195560383084606750259140308756553624334953525222165930869697386468201304991556677613065557211949675005573053768985"}
|
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displacement": {"value": 0.01, "units": "angstrom"}}, "hash": "12557655001137733979937290468418971956634918345986258544188082841373241948221600364732829041623313605162991274412925061258638168135578028519753783535416497", "id": "MD_1255765500113773397993729"}
|
PO_4513937732366230091987312
|
451393773236623009198731287947889699125066850751775552249252665961389150255069763599229969008833943459868346481392184749563555626693384809795891725155614
| 2025-04-16T21:21:56
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -21.178248
|
[] |
[] | null | 1.452983
|
unknown
| null | null | null | null | null | null |
CO_1148154060420811380462836
|
11481540604208113804628366082260073084165450149019316486907080275608319623500213772630284869076485720076472270722105898426368888298859362293776466158928393
|
722367475084230327928769717185190503602840138365941190509405997116098654890550585145811942983869590668054890729689503159032456754975804892728587365349468
|
[
[
3.250850214597298,
-1.3405376030457149e-18,
0
],
[
-1.6254251072986494,
2.8153188697393543,
0
],
[
0,
0,
18.232485982860293
]
] |
[
[
2.6950220022073194e-18,
4.375478696223037e-18,
9.204115267157087
],
[
1.6254251072986485,
0.9384396232464514,
10.73248598286029
],
[
1.6254251072986485,
0.9384396232464514,
7.5
]
] |
[
true,
true,
true
] |
MoSSe
|
MoSSe
|
ABC
|
[
"Mo",
"S",
"Se"
] |
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
42,
16,
34
] | 3
| 3
| 0
|
[
0,
0,
0
] |
[
"c2db_atoms_3199"
] | null |
data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/6210/MD_1313552204528281117146210.json
| null |
{"efermi": -0.28102660198793006, "id": "MD_1313552204528281117146210", "wf": 4.849133661342416, "hash": "13135522045282811171462104256245518861051606540940672945052101951771467550769637099796566405443037412507485509391271637899235570421700465075434830446385243"}
|
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displacement": {"value": 0.01, "units": "angstrom"}}, "hash": "12557655001137733979937290468418971956634918345986258544188082841373241948221600364732829041623313605162991274412925061258638168135578028519753783535416497", "id": "MD_1255765500113773397993729"}
|
PO_4513846621885611645254056
|
4513846621885611645254056078230154567684508537622791661886794108699065776096404802357672713316644452739372997062086542894242955860638927883376687740139035
| 2025-04-16T17:45:49
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -24.219679
|
[] |
[] | null | 0
|
unknown
| null | null | null | null | null | null |
CO_5141794546082535925823753
|
5141794546082535925823753385519984891039812062936879377320251955116963344343147402979888615066623259639734818987947311977364302844312250732150994825286821
|
498892484831665906510556104266690365836008701467394093517199495919230385668886508965771487246095371875638443680432507671821541509298173963519369422917661
|
[
[
3.6169481113399473,
-3.517710243548029e-18,
0
],
[
-1.8084740556699737,
3.1323689485905404,
0
],
[
1.2644411681885005e-18,
0,
21.02394490471389
]
] |
[
[
1.8084740556699734,
1.0441229828635132,
9.076751082736678
],
[
1.8084740556699734,
1.0441229828635132,
11.947182596548299
],
[
-2.2563533835344835e-18,
2.0882459657270265,
7.508386596374156
],
[
-1.3515770061293208e-17,
2.0882459657270265,
13.515547716560652
]
] |
[
true,
true,
true
] |
Hf2Se2
|
HfSe
|
AB
|
[
"Hf",
"Se"
] |
[
0.5,
0.5
] |
[
72,
72,
34,
34
] | 4
| 2
| 0
|
[
0,
0,
0
] |
[
"c2db_atoms_1609"
] | null |
data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/4809/MD_3548959701524311407804809.json
| null |
{"efermi": 0.3560687661494215, "id": "MD_3548959701524311407804809", "wf": 4.60095924142704, "hash": "3548959701524311407804809191451372512389141305695390591386724364464146607397938225200013979298606504306025797623389587823291626699811677736850534554169114"}
|
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displacement": {"value": 0.01, "units": "angstrom"}}, "hash": "12557655001137733979937290468418971956634918345986258544188082841373241948221600364732829041623313605162991274412925061258638168135578028519753783535416497", "id": "MD_1255765500113773397993729"}
|
PO_4517375329351830005104215
|
4517375329351830005104215171490819992513060285013320994646184720004668939350289107307037479972703780920409149020463179301238900433463378171365186818103834
| 2025-04-16T15:45:08
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -13.932076
|
[] |
[] | null | 0.877337
|
unknown
| null | null | null | null | null | null |
CO_8351113568665171779622995
|
8351113568665171779622995743051022263927409837959805524962200533984293961370342796642534727585247434235199301908493806042444537003765960951564257431754425
|
715530208655533801930434688102009774796558117788170500751018005604483098855940783264415690163169018841689845028062581801550608502604214226439918738373
|
[
[
4.165715878531158,
0,
0
],
[
-2.0828579392655797,
3.6076157757561904,
0
],
[
0,
0,
18.02743121316087
]
] |
[
[
-2.376363248852793e-17,
5.178896317114418e-18,
9.013715606580435
],
[
2.0828579392655757,
1.2025385919187297,
10.663250345380307
],
[
-5.6871351938264e-16,
2.4050771838374594,
7.364180867780567
]
] |
[
true,
true,
true
] |
I2Mn
|
I2Mn
|
A2B
|
[
"I",
"Mn"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
25,
53,
53
] | 3
| 2
| 0
|
[
0,
0,
0
] |
[
"c2db_atoms_2961"
] | null |
data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/9607/MD_4638315500523673131009607.json
| null |
{"efermi": -1.3235070848662753, "id": "MD_4638315500523673131009607", "wf": 4.714802333030641, "hash": "4638315500523673131009607670162400621155506453982551009083691708938148915942605969567716920456997783054611862078968237764432006643259049132029393373757083"}
|
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displacement": {"value": 0.01, "units": "angstrom"}}, "hash": "12557655001137733979937290468418971956634918345986258544188082841373241948221600364732829041623313605162991274412925061258638168135578028519753783535416497", "id": "MD_1255765500113773397993729"}
|
PO_4517971778757132108270222
|
4517971778757132108270222354332468058907299416631003151357391192673851880527531405568285803073811087493053187713600100347326243255581892461009424509368057
| 2025-04-16T21:09:01
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -31.387597
|
[] |
[] | null | 0
|
unknown
| null | null | null | null | null | null |
CO_6017905510111837244383747
|
6017905510111837244383747401932102073382248501542347553444190283917057141518223709502655684590011892095952388236592960289603328110578852389355828535012280
|
8445167153700012574785522203109449518427368333481007380193383704920671957191249259967777674010523754156876237619352478899408069426653363667875118773596983
|
[
[
2.949163571834596,
7.828449883322367e-19,
0
],
[
-1.474581784232689,
2.5540909259457,
0
],
[
-5.305868653933491e-18,
0,
18.85580293064
]
] |
[
[
-0.0007094267168586873,
0.00039527273540275937,
7.0440594994894905
],
[
0.0007102440641176663,
1.7023315399092522,
11.813040578910833
],
[
0.000058812727028619835,
-0.000012564033381088267,
10.415218239727547
],
[
-0.00005941968045967081,
1.7027401981356833,
8.441874626673949
]
] |
[
true,
true,
true
] |
F2Mo2
|
FMo
|
AB
|
[
"F",
"Mo"
] |
[
0.5,
0.5
] |
[
9,
9,
42,
42
] | 4
| 2
| 0
|
[
0,
0,
0
] |
[
"c2db_atoms_1293"
] | null |
data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/3501/MD_1226579898119492937863501.json
| null |
{"efermi": -0.12766316877348527, "id": "MD_1226579898119492937863501", "wf": 5.45263384176148, "hash": "12265798981194929378635010432686267586122324752388335536037769356789558509227811127001178600279786808510917938009237540708971046397851815982926338255530219"}
|
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PO_4516538319094634779483866
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| 2025-04-16T15:44:21
|
DS_8hgxhsfkcfa7_0
| 1
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GPAW
|
DFT-PBE
| -26.76893
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[] |
[] | null | 0
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unknown
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CO_9875245551367158583772251
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[
true,
true,
true
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Ir2S2
|
IrS
|
AB
|
[
"Ir",
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[
0.5,
0.5
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[
77,
16,
16,
77
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| 2
| 0
|
[
0,
0,
0
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[
"c2db_atoms_673"
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data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/8914/MD_6696961587736023469148914.json
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PO_4516652311255604867844062
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| 2025-04-16T20:04:36
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -7.007972
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[] |
[] | null | 0
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unknown
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CO_8308981856262106222314396
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0,
18.85580293064
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[
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2.252431735705142,
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[
true,
true,
true
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Br2Cd2
|
BrCd
|
AB
|
[
"Br",
"Cd"
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[
0.5,
0.5
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[
35,
35,
48,
48
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| 2
| 0
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[
0,
0,
0
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[
"c2db_atoms_1594"
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data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/8338/MD_9986958282854503633058338.json
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|
PO_4516426373901633232169549
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| 2025-04-16T21:44:51
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -14.351867
|
[] |
[] | null | 0.87676
|
unknown
| null | null | null | null | null | null |
CO_1228060526390367499754815
|
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0
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0,
18.232485982860293
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[
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10.900170117184432
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1.818015475582081,
1.0496317242182203,
7.265863080471539
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[
true,
true,
true
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ClIZr
|
ClIZr
|
ABC
|
[
"Cl",
"I",
"Zr"
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[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
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[
40,
17,
53
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| 3
| 0
|
[
0,
0,
0
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[
"c2db_atoms_2960"
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data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/1196/MD_3650317147128574909091196.json
| null |
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|
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PO_4501602533231446319054254
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| 2025-04-16T17:07:20
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -23.996391
|
[] |
[] | null | 0
|
unknown
| null | null | null | null | null | null |
CO_1140409333680317742501276
|
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0
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[
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0,
18.85580293064
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[
[
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2.085927101907477,
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[
true,
true,
true
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Ni2S2
|
NiS
|
AB
|
[
"Ni",
"S"
] |
[
0.5,
0.5
] |
[
16,
16,
28,
28
] | 4
| 2
| 0
|
[
0,
0,
0
] |
[
"c2db_atoms_1153"
] | null |
data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/3909/MD_1430130029173151841493909.json
| null |
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|
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displacement": {"value": 0.01, "units": "angstrom"}}, "hash": "12557655001137733979937290468418971956634918345986258544188082841373241948221600364732829041623313605162991274412925061258638168135578028519753783535416497", "id": "MD_1255765500113773397993729"}
|
PO_1071222781504389516188554
|
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| 2025-04-16T17:32:26
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -85.322821
|
[] |
[] | null | 0
|
unknown
| null | null | null | null | null | null |
CO_3987249511582181875471253
|
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15.139966090025899
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[
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17.4087275800991
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[
2.4565351885016163e-15,
1.875283993194784,
7.481891831919294
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] |
[
true,
true,
true
] |
N3O2Zr4
|
N3O2Zr4
|
A4B3C2
|
[
"N",
"O",
"Zr"
] |
[
0.3333333333333333,
0.2222222222222222,
0.4444444444444444
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[
40,
40,
40,
40,
7,
7,
7,
8,
8
] | 9
| 3
| 0
|
[
0,
0,
0
] |
[
"c2db_atoms_487"
] | null |
data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/4997/MD_2200800305183388405514997.json
| null |
{"efermi": 3.1894860885971474, "id": "MD_2200800305183388405514997", "wf": 4.602333651640247, "hash": "2200800305183388405514997192190516081919385309684788315016096662328828380093882953305665544357768422205642946221599538268129122270416439923988621264772931"}
|
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displacement": {"value": 0.01, "units": "angstrom"}}, "hash": "12557655001137733979937290468418971956634918345986258544188082841373241948221600364732829041623313605162991274412925061258638168135578028519753783535416497", "id": "MD_1255765500113773397993729"}
|
PO_1026594173771806603344082
|
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| 2025-04-16T16:08:56
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -15.941324
|
[] |
[] | null | 0
|
unknown
| null | null | null | null | null | null |
CO_8515911486389046649232244
|
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[
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0
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3.6673242165349156,
0
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[
3.3578725928846914e-17,
0,
18.5638181771802
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[
[
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7.353010839830748e-17,
9.281909083169303
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10.536688785050925
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[
1.8336621108476585,
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8.027129384140194
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] |
[
true,
true,
true
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FeSe2
|
FeSe2
|
A2B
|
[
"Fe",
"Se"
] |
[
0.3333333333333333,
0.6666666666666666
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[
26,
34,
34
] | 3
| 2
| 0
|
[
0,
0,
0
] |
[
"c2db_atoms_2139"
] | null |
data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/0653/MD_9249595593044428536900653.json
| null |
{"efermi": -2.2095830250446085, "id": "MD_9249595593044428536900653", "wf": 4.919589423667403, "hash": "924959559304442853690065313629886507202234067709447561845836242017728011776136635332747054281357595881506091871335772649969813139956227796183447153726783"}
|
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displacement": {"value": 0.01, "units": "angstrom"}}, "hash": "12557655001137733979937290468418971956634918345986258544188082841373241948221600364732829041623313605162991274412925061258638168135578028519753783535416497", "id": "MD_1255765500113773397993729"}
|
PO_1072662481058357052651422
|
10726624810583570526514224652022877938924727467906286959593741119168355729070073740499960996666317293944064199009986267705724333178712054601669245649203160
| 2025-04-16T21:27:46
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -8.499725
|
[] |
[] | null | 0
|
unknown
| null | null | null | null | null | null |
CO_4762038575449544924163999
|
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[
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0
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[
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1.9225047352366393e-15,
18.127
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[
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[
1.7072308793040172,
0.9856702077350168,
7.218223860228095
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[
true,
true,
true
] |
AsCl2
|
AsCl2
|
A2B
|
[
"As",
"Cl"
] |
[
0.3333333333333333,
0.6666666666666666
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[
33,
17,
17
] | 3
| 2
| 0
|
[
0,
0,
0
] |
[
"c2db_atoms_54"
] | null |
data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/3082/MD_2129575563031918499393082.json
| null |
{"efermi": -1.835822965427195, "id": "MD_2129575563031918499393082", "wf": 5.560025781903278, "hash": "2129575563031918499393082855877542979714072279639855227791221004648455108739091998673364154850554961773461234053295958683719519718787458670672605929938063"}
|
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displacement": {"value": 0.01, "units": "angstrom"}}, "hash": "12557655001137733979937290468418971956634918345986258544188082841373241948221600364732829041623313605162991274412925061258638168135578028519753783535416497", "id": "MD_1255765500113773397993729"}
|
PO_1072719460081922074217363
|
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| 2025-04-16T21:30:02
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -35.612463
|
[] |
[] | null | 0
|
unknown
| null | null | null | null | null | null |
CO_1271585072873575553839920
|
12715850728735755538399208763953030990872995726368053120043732002132509074664585629504421629021489856540217693424529904619213919968755053673366059305291723
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0
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[
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0,
17.26983432
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[
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[
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[
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3.353873834561419,
7.342639476430424
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[
true,
true,
true
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O2W2
|
OW
|
AB
|
[
"O",
"W"
] |
[
0.5,
0.5
] |
[
74,
8,
74,
8
] | 4
| 2
| 0
|
[
0,
0,
0
] |
[
"c2db_atoms_839"
] | null |
data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/4280/MD_7919751545540023655674280.json
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{"efermi": -1.921326027327385, "id": "MD_7919751545540023655674280", "wf": 5.5804400883839005, "hash": "7919751545540023655674280896087904994436560614037633972370362006911224076694348454303873953778931545793078974804211937853083572036560204092638620113313662"}
|
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displacement": {"value": 0.01, "units": "angstrom"}}, "hash": "12557655001137733979937290468418971956634918345986258544188082841373241948221600364732829041623313605162991274412925061258638168135578028519753783535416497", "id": "MD_1255765500113773397993729"}
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PO_5015471248636671934354208
|
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| 2025-04-16T20:21:52
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -23.151412
|
[] |
[] | null | 1.0298
|
unknown
| null | null | null | null | null | null |
CO_5083242759737090351953464
|
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[
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0
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0,
21.341805962036666
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[
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[
1.8133765913131915e-18,
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13.612625688303519
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[
true,
true,
true
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Cl2O2Tl2
|
ClOTl
|
ABC
|
[
"Cl",
"O",
"Tl"
] |
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
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[
81,
81,
8,
8,
17,
17
] | 6
| 3
| 0
|
[
0,
0,
0
] |
[
"c2db_atoms_3032"
] | null |
data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/6107/MD_7323914582503114450116107.json
| null |
{"efermi": -3.269292058750288, "id": "MD_7323914582503114450116107", "wf": 6.999524311001036, "hash": "7323914582503114450116107518671057105449790628274741481107083705456069213852235521332395365231261396330801102319620789124341870345042237114731501870424308"}
|
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displacement": {"value": 0.01, "units": "angstrom"}}, "hash": "12557655001137733979937290468418971956634918345986258544188082841373241948221600364732829041623313605162991274412925061258638168135578028519753783535416497", "id": "MD_1255765500113773397993729"}
|
PO_5011092684339797534093074
|
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| 2025-04-16T18:21:55
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -29.772452
|
[] |
[] | null | 0
|
unknown
| null | null | null | null | null | null |
CO_1139115543391184559028013
|
11391155433911845590280138276032360683979248885865819877325312373377526014010079056699303758318465539836789578846990114668830696730600854834593678021727479
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0
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6.099996157756582,
0
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[
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0,
18.681392631603654
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[
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11.185900998802106
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[
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2.2128438870570104,
11.185900998802106
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] |
[
true,
true,
true
] |
Hf2I6
|
HfI3
|
A3B
|
[
"Hf",
"I"
] |
[
0.25,
0.75
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[
72,
72,
53,
53,
53,
53,
53,
53
] | 8
| 2
| 0
|
[
0,
0,
0
] |
[
"c2db_atoms_1074"
] | null |
data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/2760/MD_7024017049432611068182760.json
| null |
{"efermi": -0.3109686078829593, "id": "MD_7024017049432611068182760", "wf": 3.7787949642109027, "hash": "7024017049432611068182760546468881080680398776303372065684310121262110628401194134232310319688536692611914849390623546907249958568350695291426771803191493"}
|
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displacement": {"value": 0.01, "units": "angstrom"}}, "hash": "12557655001137733979937290468418971956634918345986258544188082841373241948221600364732829041623313605162991274412925061258638168135578028519753783535416497", "id": "MD_1255765500113773397993729"}
|
PO_1072026024355860806490317
|
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| 2025-04-16T20:15:53
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -13.821299
|
[] |
[] | null | 2.89254
|
unknown
| null | null | null | null | null | null |
CO_1107789529255064936500818
|
11077895292550649365008183466970008340553253852415071596318429272279416848777636600172834380883999171503615459005633620557065448077427151059381965109501892
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6351474102346626830935710708819483212387039945913855072259915679174957886047228571364181969494162026816448395092843089629100792894255042122620328271465821
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[
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0,
0
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2.7146349144109494,
0
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[
0,
0,
15.000000000000002
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[
[
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1.8097566096072997,
7.500000000000002
],
[
1.5672951985867183,
0.9048783048036498,
7.5
]
] |
[
true,
true,
true
] |
AlN
|
AlN
|
AB
|
[
"Al",
"N"
] |
[
0.5,
0.5
] |
[
13,
7
] | 2
| 2
| 0
|
[
0,
0,
0
] |
[
"c2db_atoms_3412"
] | null |
data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/7527/MD_7415036905212614432937527.json
| null |
{"efermi": -2.0012944511202746, "id": "MD_7415036905212614432937527", "wf": 3.876407587140914, "hash": "7415036905212614432937527907842371927783845450630272535408301904321522318971766179980939660801983788654210218859803504281652545002264715515012844783211270"}
|
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displacement": {"value": 0.01, "units": "angstrom"}}, "hash": "12557655001137733979937290468418971956634918345986258544188082841373241948221600364732829041623313605162991274412925061258638168135578028519753783535416497", "id": "MD_1255765500113773397993729"}
|
PO_1026324241004292744212678
|
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| 2025-04-17T18:06:06
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -19.200219
|
[] |
[] | null | 0
|
unknown
| null | null | null | null | null | null |
CO_1096300292565125077283268
|
10963002925651250772832682242483197913019281122153808888538065870752239859432032774981650827725288593446127702107463109963798919968049331251150648867257679
|
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|
[
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0
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[
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3.8174579191154954,
0
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[
1.2032708281947753e-17,
0,
21.341805962036666
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[
[
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9.58765583872248
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[
1.5201203323708536e-16,
1.9087289595577477,
11.754150210437682
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[
2.6313580465550004,
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11.236299324683559
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[
3.8918532477051536e-17,
1.013390613100276e-17,
10.105506706770404
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[
2.6313580465550004,
1.9087289595577477,
7.654858634124068
],
[
2.2641552961264854e-17,
-6.5577520981958195e-18,
13.686947384394585
]
] |
[
true,
true,
true
] |
I2Pd2Se2
|
IPdSe
|
ABC
|
[
"I",
"Pd",
"Se"
] |
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
46,
46,
34,
34,
53,
53
] | 6
| 3
| 0
|
[
0,
0,
0
] |
[
"c2db_atoms_1726"
] | null |
data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/3483/MD_9268450606952143377343483.json
| null |
{"efermi": -0.9931227055085168, "id": "MD_9268450606952143377343483", "wf": 4.865842524602919, "hash": "9268450606952143377343483119359803268882366811215363375347318432390126344115272917333306595245252402536364784336802313401922774833519297426214779457076696"}
|
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displacement": {"value": 0.01, "units": "angstrom"}}, "hash": "12557655001137733979937290468418971956634918345986258544188082841373241948221600364732829041623313605162991274412925061258638168135578028519753783535416497", "id": "MD_1255765500113773397993729"}
|
PO_1026436041931615459491266
|
10264360419316154594912664238767630451030300980406922369759453146074469917347045417559330093810567063901568647567975549822637477896768916966452074439161584
| 2025-04-16T16:42:03
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -51.030512
|
[] |
[] | null | 0
|
unknown
| null | null | null | null | null | null |
CO_5423855276837460890881885
|
5423855276837460890881885666790056009980076034524150973570757989151271472389534977856173871854025489206606869690292453149312344281928069700892064609579183
|
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|
[
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4.003011389233908,
0
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[
1.2686958252153693e-15,
1.2686958252153693e-15,
20.719375187991915
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[
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[
1.229530125028941,
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[
3.515706668071128e-15,
2.188220051587947,
10.88980135188396
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[
1.2295301250289408,
0.18684583405439162,
9.829584639566301
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[
1.255747359118698e-15,
2.1895302485846515,
7.865917792830811
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[
1.2295301250289412,
0.18541674868077537,
12.853444387309125
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[
2.3505051666263926e-15,
0.18512785188473174,
13.218836182005068
],
[
1.2295301250289408,
2.1898465480091285,
7.500458922268644
]
] |
[
true,
true,
true
] |
H2Fe2O4
|
FeHO2
|
A2BC
|
[
"Fe",
"H",
"O"
] |
[
0.25,
0.25,
0.5
] |
[
26,
26,
8,
8,
8,
8,
1,
1
] | 8
| 3
| 0
|
[
0,
0,
0
] |
[
"c2db_atoms_2073"
] | null |
data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/3798/MD_5067777189918817220293798.json
| null |
{"efermi": -1.9389002014441827, "id": "MD_5067777189918817220293798", "wf": 5.516597174078188, "hash": "5067777189918817220293798009445756340064838436058526909833605246753407918867293021959171376528841877396397447084079498446420710183038589481247215754408656"}
|
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displacement": {"value": 0.01, "units": "angstrom"}}, "hash": "12557655001137733979937290468418971956634918345986258544188082841373241948221600364732829041623313605162991274412925061258638168135578028519753783535416497", "id": "MD_1255765500113773397993729"}
|
PO_5012604575214255632800519
|
5012604575214255632800519262870281320743969002252630163428157500540870805521966190888470271578590011675271218539052151063511725513880421502484487075615030
| 2025-04-17T17:35:57
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -11.029522
|
[] |
[] | null | 0.105944
|
unknown
| null | null | null | null | null | null |
CO_5866090987836607958767356
|
5866090987836607958767356337438509898332054774148388493956864554315892949619193598915515382727607099325550682261958800420854705580200707230348417621854681
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[
[
3.9787433791359663,
2.093131486840719e-19,
0
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[
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3.445692841470887,
0
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[
3.3710504834751383e-19,
0,
18.74197799570757
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[
[
1.2422852377690067e-18,
1.170301970705904e-17,
9.370988874089278
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[
1.9893716895679832,
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11.269902360481849
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[
1.9893716895679832,
1.1485642804902956,
7.472075574791278
]
] |
[
true,
true,
true
] |
I2Sc
|
I2Sc
|
A2B
|
[
"I",
"Sc"
] |
[
0.6666666666666666,
0.3333333333333333
] |
[
21,
53,
53
] | 3
| 2
| 0
|
[
0,
0,
0
] |
[
"c2db_atoms_2520"
] | null |
data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/0655/MD_1021120890286084511490655.json
| null |
{"efermi": 0.02767970246672205, "id": "MD_1021120890286084511490655", "wf": 3.687935612475288, "hash": "10211208902860845114906556591431135423856319519829335811360179309002006988821645586168312400122265783127067657268724832807338479043103514073102090102766700"}
|
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displacement": {"value": 0.01, "units": "angstrom"}}, "hash": "12557655001137733979937290468418971956634918345986258544188082841373241948221600364732829041623313605162991274412925061258638168135578028519753783535416497", "id": "MD_1255765500113773397993729"}
|
PO_5023889593434465235967032
|
5023889593434465235967032132886312674342102906094757094617772698395381848171857539308029006197297349934517762711889728782215436685165271393718258354818346
| 2025-04-16T21:51:46
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -9.351487
|
[] |
[] | null | 0
|
unknown
| null | null | null | null | null | null |
CO_4532962068882892573690788
|
4532962068882892573690788650808507052844499973817067129295000983296041314200071930753428939036871750841457134580794984266007493707723044558564590453864599
|
535666910141479959472546564038487759246249021037175317430064430526987001917719166364545071159368677368638058340618182391174095595875323673254614086347956
|
[
[
2.5404440106993094,
7.898918250873203e-19,
0
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[
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2.2000890501576285,
0
],
[
-6.733609530525391e-18,
0,
17.22659115
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[
[
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8.613296551542359
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[
1.2702220040192609,
0.733363021437754,
9.638440203170282
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[
1.2702220040192609,
0.733363021437754,
7.588151543412202
]
] |
[
true,
true,
true
] |
H2Cu
|
CuH2
|
A2B
|
[
"Cu",
"H"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
29,
1,
1
] | 3
| 2
| 0
|
[
0,
0,
0
] |
[
"c2db_atoms_1326"
] | null |
data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/7574/MD_1723685727089953739737574.json
| null |
{"efermi": -2.613183743410391, "id": "MD_1723685727089953739737574", "wf": 4.708614122293326, "hash": "1723685727089953739737574492100812371899656001531681555224866139547446786032320875503228594376298168111672213316521449474660203412756065862006874522800412"}
|
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displacement": {"value": 0.01, "units": "angstrom"}}, "hash": "12557655001137733979937290468418971956634918345986258544188082841373241948221600364732829041623313605162991274412925061258638168135578028519753783535416497", "id": "MD_1255765500113773397993729"}
|
PO_5018552266232742608098386
|
5018552266232742608098386597960272377548777728428998860491258678199657557635897551211686443973700151208577625929595194983933231718354435212511756928338360
| 2025-04-17T18:16:17
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -17.015657
|
[] |
[] | null | 0.142301
|
unknown
| null | null | null | null | null | null |
CO_8970079042535993157573045
|
8970079042535993157573045763906741628233090432643124479713774619794848856897580969855186888846832983560310555299720257597691066583938864304406745813489902
|
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|
[
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0
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[
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3.2819516758413663,
0
],
[
2.3465284858587106e-17,
0,
18.232485982860293
]
] |
[
[
1.528816266047975e-17,
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9.268958338829316
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[
1.8948356835143554,
1.093983891947122,
10.843764219885406
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[
1.8948356835143554,
1.093983891947122,
7.3238592693292865
]
] |
[
true,
true,
true
] |
HfSeTe
|
HfSeTe
|
ABC
|
[
"Hf",
"Se",
"Te"
] |
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
72,
34,
52
] | 3
| 3
| 0
|
[
0,
0,
0
] |
[
"c2db_atoms_2557"
] | null |
data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/7324/MD_7827068294529831422297324.json
| null |
{"efermi": -1.0216834732069073, "id": "MD_7827068294529831422297324", "wf": 5.235756176128362, "hash": "7827068294529831422297324945418290107179600277347938272374797085774512223021291399018801557284743379830797061008422480993566375132397780396290388749465868"}
|
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displacement": {"value": 0.01, "units": "angstrom"}}, "hash": "12557655001137733979937290468418971956634918345986258544188082841373241948221600364732829041623313605162991274412925061258638168135578028519753783535416497", "id": "MD_1255765500113773397993729"}
|
PO_5022315049965651313531633
|
502231504996565131353163364812084391873904647082132013821776793554599946823206430316507960576683823845166722355909615417669434027901415977570029101515399
| 2025-04-16T16:09:11
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -18.04456
|
[] |
[] | null | 0.207603
|
unknown
| null | null | null | null | null | null |
CO_1245248776206436033761451
|
12452487762064360337614514750060107427652014866935373544854899827439483127526424682314546477708513452767448240964935932098778285475682830851507146603578094
|
6346313896903912313293073469285390706331591582679253104431461653153681724181256173324712424564627643372261940703820652691148624326053192240760906224754222
|
[
[
3.74358296035669,
1.2615314390168192e-18,
0
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[
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3.2420379448434473,
0
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[
-4.5975976840580594e-17,
0,
18.232485982860293
]
] |
[
[
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9.796434760714616e-17,
9.35833411771299
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[
1.8717914801783446,
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10.73457106193447
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[
1.8717914801783446,
1.0806793149478158,
7.342523335345175
]
] |
[
true,
true,
true
] |
STeZr
|
STeZr
|
ABC
|
[
"S",
"Te",
"Zr"
] |
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
40,
16,
52
] | 3
| 3
| 0
|
[
0,
0,
0
] |
[
"c2db_atoms_2594"
] | null |
data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/4499/MD_1296359478369241396324499.json
| null |
{"efermi": -1.1793883363219242, "id": "MD_1296359478369241396324499", "wf": 5.2831938887679915, "hash": "1296359478369241396324499920383077865322001018832973991874588416928559688970218915597079657174349376249279389299819820451288032992868419711051193660020391"}
|
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displacement": {"value": 0.01, "units": "angstrom"}}, "hash": "12557655001137733979937290468418971956634918345986258544188082841373241948221600364732829041623313605162991274412925061258638168135578028519753783535416497", "id": "MD_1255765500113773397993729"}
|
PO_5026101874139154598997844
|
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| 2025-04-16T21:28:46
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -28.163862
|
[] |
[] | null | 0
|
unknown
| null | null | null | null | null | null |
CO_1300929204712464319614106
|
1300929204712464319614106111150763303098282428651804391947053814895173675664923810718933206324690850751003541596564276725306375141668017118664488399897137
|
221390636013857804412076464310745402392788397514420367647741237930101958233453647561283200273218462401115833024159372671497602749471894649897972385016357
|
[
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3.4383314798334437e-19,
0
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[
2.4701200888801884e-16,
4.039627461701136,
0
],
[
1.3627061920335906e-15,
1.3627061920335906e-15,
22.25468099018198
]
] |
[
[
0.02774451141140182,
0.027744511411401777,
11.126777835118219
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[
2.0474825739944844,
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0.027347290390692183,
2.0474825739944844,
9.329242146965658
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[
2.047493408332509,
0.027340900303878216,
12.924822479428057
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[
0.02734090030387829,
2.047493408332509,
12.924822479428057
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[
2.046465660577823,
2.046465660577823,
11.126864288852309
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[
0.027780811359947775,
0.027780811359947713,
7.560943945253625
],
[
0.02777979203191622,
0.02777979203191616,
14.692676420607155
]
] |
[
true,
true,
true
] |
Br2GaPd5
|
Br2GaPd5
|
A5B2C
|
[
"Br",
"Ga",
"Pd"
] |
[
0.25,
0.125,
0.625
] |
[
46,
46,
46,
46,
46,
31,
35,
35
] | 8
| 3
| 0
|
[
0,
0,
0
] |
[
"c2db_atoms_2337"
] | null |
data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/2186/MD_3793391962998583131112186.json
| null |
{"efermi": -0.21767362055498932, "id": "MD_3793391962998583131112186", "wf": 5.060806817790181, "hash": "3793391962998583131112186559217897387595707408932880551999009442071665085247029607707876314570637656143750494122985909070597896501398853884646681605628274"}
|
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displacement": {"value": 0.01, "units": "angstrom"}}, "hash": "12557655001137733979937290468418971956634918345986258544188082841373241948221600364732829041623313605162991274412925061258638168135578028519753783535416497", "id": "MD_1255765500113773397993729"}
|
PO_5028425901754740133451599
|
5028425901754740133451599608499953716548820212103316079928395650343157710617064794587791784960229573732189797904658793460371373781676551674467940528425493
| 2025-04-16T16:08:59
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -8.671992
|
[] |
[] | null | 0
|
unknown
| null | null | null | null | null | null |
CO_3261353130983391625754051
|
3261353130983391625754051727586768682928747844754395907161236780900822548275592730934791570736326272072994990093530908809947352187047842594742953343256988
|
10259916896668577763343943507191588842777323450678436883950642348249529528327971610570484282635674796900987897297287786616458076201315337154545520373772349
|
[
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5.449954101721551,
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0
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[
1.3140169346608745e-19,
5.449954101721551,
0
],
[
0,
0,
15.000000105782751
]
] |
[
[
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-4.1980641544674574e-17,
7.499998292173885
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[
2.7249770508607756,
2.7249770508607756,
7.499998392281324
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[
2.7249770508607756,
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7.5000000181738296
],
[
-1.9077158269244587e-18,
2.7249770508607756,
7.5000000181738296
]
] |
[
true,
true,
true
] |
Te2Zn2
|
TeZn
|
AB
|
[
"Te",
"Zn"
] |
[
0.5,
0.5
] |
[
30,
30,
52,
52
] | 4
| 2
| 0
|
[
0,
0,
0
] |
[
"c2db_atoms_1459"
] | null |
data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/2712/MD_1287534029103753520432712.json
| null |
{"efermi": -2.805567251082665, "id": "MD_1287534029103753520432712", "wf": 5.142394630791138, "hash": "12875340291037535204327127462987119368238712075939881757855865807394258841012129058035194047394861111230466579053684627284017654429769518861872244695627052"}
|
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displacement": {"value": 0.01, "units": "angstrom"}}, "hash": "12557655001137733979937290468418971956634918345986258544188082841373241948221600364732829041623313605162991274412925061258638168135578028519753783535416497", "id": "MD_1255765500113773397993729"}
|
PO_5039830240318096613493354
|
5039830240318096613493354076406177085754993774157001227836360760091177241419681762235010129451240496243348017514730776110917131153752578739946845361308703
| 2025-04-16T18:08:39
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -12.427138
|
[] |
[] | null | 3.629144
|
unknown
| null | null | null | null | null | null |
CO_1274289912151279026369361
|
12742899121512790263693612373967558484505318380414790887801906206840391793902456532488591005519200346858645699053859033666003598604676536478687975932069986
|
10072754218676109548770852349103693366885057513151895647887545954710893059410311689931450407873165063584268591751655267917474373521759233744332984047954169
|
[
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0
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[
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4.731685952802355,
0
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[
-2.7141314305478934e-15,
0,
18.85580293064
]
] |
[
[
-0.0005995015151548091,
0.02344479542144802,
8.123701466001997
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[
0.0006732158182260073,
3.1310088467725397,
10.741972483108624
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[
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0.008333129948342746,
11.080392091315277
],
[
0.0003669037263593321,
3.14612758658193,
7.785708501398144
]
] |
[
true,
true,
true
] |
Cl2Tl2
|
ClTl
|
AB
|
[
"Cl",
"Tl"
] |
[
0.5,
0.5
] |
[
17,
17,
81,
81
] | 4
| 2
| 0
|
[
0,
0,
0
] |
[
"c2db_atoms_3446"
] | null |
data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/2371/MD_7240862767817831205272371.json
| null |
{"efermi": -1.8721552896754847, "id": "MD_7240862767817831205272371", "wf": 3.87199529305627, "hash": "7240862767817831205272371976731424268495451815990743966044452037793420186060891132316595270597149186697239872425453382289924458964251682826779343234353097"}
|
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displacement": {"value": 0.01, "units": "angstrom"}}, "hash": "12557655001137733979937290468418971956634918345986258544188082841373241948221600364732829041623313605162991274412925061258638168135578028519753783535416497", "id": "MD_1255765500113773397993729"}
|
PO_5030701989184173246107590
|
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| 2025-04-16T16:50:03
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -17.020744
|
[] |
[] | null | 0
|
unknown
| null | null | null | null | null | null |
CO_1037509035873454650448163
|
10375090358734546504481630688503264515753093973091396058184681152879103858631246608382474839848932788324517252036856560104554535658451863219026609208488197
|
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|
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0
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3.752501194813644,
0
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[
-1.3976963766994485e-17,
0,
21.341805962036666
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[
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[
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[
3.1993456483678205e-17,
-3.1449290166935235e-17,
13.580914020229661
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] |
[
true,
true,
true
] |
Au2Br2S2
|
AuBrS
|
ABC
|
[
"Au",
"Br",
"S"
] |
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
79,
79,
16,
16,
35,
35
] | 6
| 3
| 0
|
[
0,
0,
0
] |
[
"c2db_atoms_134"
] | null |
data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/1231/MD_7223450866188789326951231.json
| null |
{"efermi": -2.2406234497458906, "id": "MD_7223450866188789326951231", "wf": 5.71394741478902, "hash": "7223450866188789326951231837689866161344836094717227125862733448878792220632554597535121857823420920268958398819416157821666442533756867398699921163341950"}
|
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displacement": {"value": 0.01, "units": "angstrom"}}, "hash": "12557655001137733979937290468418971956634918345986258544188082841373241948221600364732829041623313605162991274412925061258638168135578028519753783535416497", "id": "MD_1255765500113773397993729"}
|
PO_5037181199748632070171429
|
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| 2025-04-16T17:12:12
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -27.317906
|
[] |
[] | null | 0
|
unknown
| null | null | null | null | null | null |
CO_3303650011816337936755197
|
3303650011816337936755197100922949091956474551964086383187395536622845026723787970929538342021460928458046137386578978458497012422844270633693142211538885
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7596537196481369077020820526564179366864706792374846303427547297803849358504277847609394877503981363771403800389601364528469943021749971933620764353910573
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0
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0,
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7.817795050793022
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[
-9.038103679561113e-18,
2.1608555109375056e-17,
13.523938002543133
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] |
[
true,
true,
true
] |
Br2Ge2O2
|
BrGeO
|
ABC
|
[
"Br",
"Ge",
"O"
] |
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
32,
32,
8,
8,
35,
35
] | 6
| 3
| 0
|
[
0,
0,
0
] |
[
"c2db_atoms_1248"
] | null |
data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/3296/MD_1316402121063732660643296.json
| null |
{"efermi": -1.5786512296666673, "id": "MD_1316402121063732660643296", "wf": 5.337102167201127, "hash": "13164021210637326606432964987752144194577831432482655714386815230137625511200187270080941468157933460369484535749647836123955210694412949967944281097255755"}
|
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displacement": {"value": 0.01, "units": "angstrom"}}, "hash": "12557655001137733979937290468418971956634918345986258544188082841373241948221600364732829041623313605162991274412925061258638168135578028519753783535416497", "id": "MD_1255765500113773397993729"}
|
PO_5003952701526392224600670
|
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| 2025-04-16T15:45:08
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -17.723857
|
[] |
[] | null | 0
|
unknown
| null | null | null | null | null | null |
CO_9641873115963018550161816
|
9641873115963018550161816621415312547086855667645673374757052778503394367450665461879905445766268887036662008114503002515018248639189758902174962721684888
|
10900499309067541083450774863319977852926185501449342210240752522155463812468452755827681728726768061384718450015276897483406204678720537455666316673768005
|
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0
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2.364183605545864e-16,
3.8805406066184918,
0
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[
5.849469922757481e-19,
0,
19.228498551495555
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[
[
6.594224752384467e-16,
7.025767852754545e-16,
11.698355188018521
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[
1.9402703033092463,
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9.614249610931893
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[
6.582227613784129e-16,
1.9402703033092463,
9.614249610931893
]
] |
[
true,
true,
true
] |
I2Ti2
|
ITi
|
AB
|
[
"I",
"Ti"
] |
[
0.5,
0.5
] |
[
53,
53,
22,
22
] | 4
| 2
| 0
|
[
0,
0,
0
] |
[
"c2db_atoms_189"
] | null |
data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/0973/MD_6789490412031166713160973.json
| null |
{"efermi": 0.27790717512662777, "id": "MD_6789490412031166713160973", "wf": 3.5720137167232817, "hash": "6789490412031166713160973117780098338617767931416033941194568038875832273568827338752244509536521433917224020835894587903074309088710616925495396748197890"}
|
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displacement": {"value": 0.01, "units": "angstrom"}}, "hash": "12557655001137733979937290468418971956634918345986258544188082841373241948221600364732829041623313605162991274412925061258638168135578028519753783535416497", "id": "MD_1255765500113773397993729"}
|
PO_1073064539980696053826361
|
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| 2025-04-16T18:08:08
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -42.190102
|
[] |
[] | null | 0
|
unknown
| null | null | null | null | null | null |
CO_8448184456177745110350716
|
8448184456177745110350716416680887306493216719312847178468060884595706341449165571586562688008798388840898276208127605459496411329685859380686361371461617
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|
[
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0
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3.849248300655029,
0
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[
1.3627061920335906e-15,
1.3627061920335906e-15,
22.25468099018198
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[
[
0.038161418570194304,
0.03816141857019444,
11.127378930168893
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[
1.9630236748151517,
0.03694984458162666,
9.350325716418364
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[
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1.9630236748151517,
9.350325716418364
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1.963024585786143,
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0.03695126084414856,
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12.904074575319836
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[
1.9618331542368745,
1.9618331542368743,
11.12735130966276
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[
0.03900126277385202,
0.039001262773852,
7.630456793122364
],
[
0.03900047909436444,
0.03900047909436425,
14.624224204090025
]
] |
[
true,
true,
true
] |
I2InNi5
|
I2InNi5
|
A5B2C
|
[
"I",
"In",
"Ni"
] |
[
0.25,
0.125,
0.625
] |
[
28,
28,
28,
28,
28,
49,
53,
53
] | 8
| 3
| 0
|
[
0,
0,
0
] |
[
"c2db_atoms_1231"
] | null |
data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/6228/MD_7860924098309163451626228.json
| null |
{"efermi": 1.0384852751803049, "id": "MD_7860924098309163451626228", "wf": 3.8766286409603783, "hash": "7860924098309163451626228751421741887418491504860630832278346917855346645169760020931931467861650796978717178941905791250871212343123701266357310865499484"}
|
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displacement": {"value": 0.01, "units": "angstrom"}}, "hash": "12557655001137733979937290468418971956634918345986258544188082841373241948221600364732829041623313605162991274412925061258638168135578028519753783535416497", "id": "MD_1255765500113773397993729"}
|
PO_1073705974036515647258019
|
10737059740365156472580195379770449877218075934224052289129439607877397710928297364070074408576202150595272859765765007387332024275600797298228944850052430
| 2025-04-16T20:42:07
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -9.386249
|
[] |
[] | null | 0
|
unknown
| null | null | null | null | null | null |
CO_1194245415156510048916189
|
11942454151565100489161895714437392675184366321836710649727467201341335799198460958952017822634479545911842018807953783429750182886814375159210169717207156
|
13300202657296549203741640765134131978831123131749772507309579517043363563529146523723352906365136692021877502948098937543413896308439504975727301232156494
|
[
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0
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3.1186570291558198,
0
],
[
3.139924088619212e-16,
0,
18.85580293064
]
] |
[
[
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0.0017096602658565184,
7.187417864970253
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[
0.001866066969861999,
2.077363156922308,
11.669738452402044
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[
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10.487893438113575
],
[
0.00043222754631220314,
2.078558670624161,
8.369172770209552
]
] |
[
true,
true,
true
] |
F2Hg2
|
FHg
|
AB
|
[
"F",
"Hg"
] |
[
0.5,
0.5
] |
[
9,
9,
80,
80
] | 4
| 2
| 0
|
[
0,
0,
0
] |
[
"c2db_atoms_1764"
] | null |
data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/3921/MD_2926094039681693342703921.json
| null |
{"efermi": -2.9999662339851687, "id": "MD_2926094039681693342703921", "wf": 6.726327671123374, "hash": "2926094039681693342703921267833793678104436138112342022931715364991446088218181417007422366016718532795038236913265853013665552898406566501892677089901627"}
|
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displacement": {"value": 0.01, "units": "angstrom"}}, "hash": "12557655001137733979937290468418971956634918345986258544188082841373241948221600364732829041623313605162991274412925061258638168135578028519753783535416497", "id": "MD_1255765500113773397993729"}
|
PO_1073325234743834460245981
|
10733252347438344602459815816407053733776439441439033533233821390925778351162753085213511969457524349710357183352125258831693884972253390559728482897659904
| 2025-04-16T20:52:57
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -76.121193
|
[] |
[] | null | 0.910212
|
unknown
| null | null | null | null | null | null |
CO_1028391860150546972981834
|
10283918601505469729818346149069040737560157173178401665502680675063697698253966453088047903283227699100561565853285495317046278002530898062379410042560172
|
7192815970567308478152923554850087987308771314392307385009111475342236379064354455963210681430073138409956092535222729590442922941914238211400036421534505
|
[
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0,
0
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[
0,
5.974987905870374,
0
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[
0,
0,
18.238019180177915
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[
[
0.005631493980388747,
0.018931024410782545,
8.909878089356804
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[
3.4652376110840755,
0.018984551331125952,
9.332092721302674
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[
1.7360253254900841,
2.979941219137571,
9.117806694453936
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[
5.195251078135518,
2.980139985141991,
9.117810939601425
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[
0.006369618722663156,
1.9819417729850468,
7.5
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[
1.7087103299747124,
5.045920547904723,
10.634942639272317
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[
0.006032497088567836,
1.8968889754769969,
10.619411919414928
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[
1.761492193544817,
5.04720390969392,
7.604918761536009
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[
3.4659804009031334,
1.8963794929845352,
7.617938617803853
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[
5.221130844482843,
5.04494925578799,
10.635235429116479
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[
3.4650789890662996,
1.9830501484851093,
10.738019180177915
],
[
5.168331051638037,
5.048488638890732,
7.604772701928077
]
] |
[
true,
true,
true
] |
Hf2S8Ti2
|
HfS4Ti
|
A4BC
|
[
"Hf",
"S",
"Ti"
] |
[
0.16666666666666666,
0.6666666666666666,
0.16666666666666666
] |
[
22,
22,
72,
72,
16,
16,
16,
16,
16,
16,
16,
16
] | 12
| 3
| 0
|
[
0,
0,
0
] |
[
"c2db_atoms_2979"
] | null |
data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/4941/MD_9771222963880352011024941.json
| null |
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{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displacement": {"value": 0.01, "units": "angstrom"}}, "hash": "12557655001137733979937290468418971956634918345986258544188082841373241948221600364732829041623313605162991274412925061258638168135578028519753783535416497", "id": "MD_1255765500113773397993729"}
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PO_1073466487964691107889344
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| 2025-04-16T20:03:40
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -25.347952
|
[] |
[] | null | 3.760521
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unknown
| null | null | null | null | null | null |
CO_7269108753901958279339935
|
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[
true,
true,
true
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Cl6In2
|
Cl3In
|
A3B
|
[
"Cl",
"In"
] |
[
0.75,
0.25
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[
49,
49,
17,
17,
17,
17,
17,
17
] | 8
| 2
| 0
|
[
0,
0,
0
] |
[
"c2db_atoms_3452"
] | null |
data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/2446/MD_1895054758109303973832446.json
| null |
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|
PO_1073565971426127354342805
|
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| 2025-04-16T15:43:08
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -29.303111
|
[] |
[] | null | 0
|
unknown
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CO_2829367887977135863200449
|
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0
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[
1.6375666689780631e-18,
0,
18.12940476
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[
[
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0,
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[
1.925798928245029,
1.1504571793382752e-18,
10.690115930386533
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[
true,
true,
true
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Re2Se2
|
ReSe
|
AB
|
[
"Re",
"Se"
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[
0.5,
0.5
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[
75,
75,
34,
34
] | 4
| 2
| 0
|
[
0,
0,
0
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[
"c2db_atoms_1159"
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data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/0996/MD_9232913522898373466040996.json
| null |
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|
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displacement": {"value": 0.01, "units": "angstrom"}}, "hash": "12557655001137733979937290468418971956634918345986258544188082841373241948221600364732829041623313605162991274412925061258638168135578028519753783535416497", "id": "MD_1255765500113773397993729"}
|
PO_1027263682330567517775584
|
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| 2025-04-16T15:09:27
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -10.783171
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[] |
[] | null | 0
|
unknown
| null | null | null | null | null | null |
CO_6700090862960777314782572
|
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0
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0
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[
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0,
18.323873618866216
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[
[
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[
1.929337695832046,
1.113903638046324,
7.435766681330826
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[
true,
true,
true
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CoI2
|
CoI2
|
A2B
|
[
"Co",
"I"
] |
[
0.3333333333333333,
0.6666666666666666
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[
27,
53,
53
] | 3
| 2
| 0
|
[
0,
0,
0
] |
[
"c2db_atoms_2284"
] | null |
data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/8680/MD_1216847477067203433828680.json
| null |
{"efermi": -1.3001195696230694, "id": "MD_1216847477067203433828680", "wf": 5.080007776651074, "hash": "12168474770672034338286805918212505651041005901952163328650786968427642762684825684397732432929346182627724727092848809364526948697740911429691414089969438"}
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|
PO_1027499803980413061714196
|
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| 2025-04-16T20:58:52
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -5.764501
|
[] |
[] | null | 2.335345
|
unknown
| null | null | null | null | null | null |
CO_8626548002123620580424747
|
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[
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0
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4.469199478009077,
0
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[
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0,
19.00222438151586
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[
[
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2.2345997383324714,
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7.74976943093147
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[
true,
true,
true
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CdI2
|
CdI2
|
A2B
|
[
"Cd",
"I"
] |
[
0.3333333333333333,
0.6666666666666666
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[
48,
53,
53
] | 3
| 2
| 0
|
[
0,
0,
0
] |
[
"c2db_atoms_3367"
] | null |
data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/0228/MD_8989412566551194191500228.json
| null |
{"efermi": -2.3260310848534482, "id": "MD_8989412566551194191500228", "wf": 4.890935056504734, "hash": "8989412566551194191500228516990479380070192882813427339653958697718751908864365789785598288457835008425644550573157626543039890765673852747762948976548103"}
|
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displacement": {"value": 0.01, "units": "angstrom"}}, "hash": "12557655001137733979937290468418971956634918345986258544188082841373241948221600364732829041623313605162991274412925061258638168135578028519753783535416497", "id": "MD_1255765500113773397993729"}
|
PO_1074236823205342610801478
|
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| 2025-04-16T19:57:31
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -14.459123
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[] |
[] | null | 0
|
unknown
| null | null | null | null | null | null |
CO_5728051584939396611175771
|
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|
[
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0
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3.3775465174668753,
0
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[
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19.5
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[
[
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[
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11.13707674311625
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[
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2.2516976783112503,
8.191226600271781
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] |
[
true,
true,
true
] |
ClCrI
|
ClCrI
|
ABC
|
[
"Cl",
"Cr",
"I"
] |
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
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[
24,
17,
53
] | 3
| 3
| 0
|
[
0,
0,
0
] |
[
"c2db_atoms_2206"
] | null |
data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/8973/MD_3912253469742781010608973.json
| null |
{"efermi": -1.5615754778009845, "id": "MD_3912253469742781010608973", "wf": 4.557194989123097, "hash": "391225346974278101060897385766074522286608978092430013268391658995648806976594982032152765149991222019679123160621572882181100540609948957016463727550284"}
|
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displacement": {"value": 0.01, "units": "angstrom"}}, "hash": "12557655001137733979937290468418971956634918345986258544188082841373241948221600364732829041623313605162991274412925061258638168135578028519753783535416497", "id": "MD_1255765500113773397993729"}
|
PO_1072376523334133536907741
|
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| 2025-04-16T17:54:05
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -17.326186
|
[] |
[] | null | 0
|
unknown
| null | null | null | null | null | null |
CO_1317636316811710205310567
|
13176363168117102053105675731512421926964010808567746369913501878334101665484771979792408228939078095939600753473404753230302631594748154058432737477217369
|
2428027565557254602895587745389730611598033012324179660784691718898146169596725996542505472112315147302293531541202478801967083867033311280353549456005319
|
[
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3.237225519736209,
3.685065919880017e-18,
0
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[
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2.8035195378708386,
0
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[
1.1099586264072035e-15,
1.9225047352366393e-15,
18.127
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[
[
1.1192359683072642e-15,
1.8023628346188203e-15,
9.063499972050968
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[
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11.01245398794841
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[
6.576849016578245e-16,
1.8690130252472272,
7.114545957840301
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] |
[
true,
true,
true
] |
CrSb2
|
CrSb2
|
A2B
|
[
"Cr",
"Sb"
] |
[
0.3333333333333333,
0.6666666666666666
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[
24,
51,
51
] | 3
| 2
| 0
|
[
0,
0,
0
] |
[
"c2db_atoms_1179"
] | null |
data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/2615/MD_9525776745594824684922615.json
| null |
{"efermi": 0.27271497772169656, "id": "MD_9525776745594824684922615", "wf": 4.936431987161784, "hash": "952577674559482468492261595018167427022565804593291980422096719698138408494793508955107482668563007249043285194256685632134453697640305287424437065218683"}
|
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displacement": {"value": 0.01, "units": "angstrom"}}, "hash": "12557655001137733979937290468418971956634918345986258544188082841373241948221600364732829041623313605162991274412925061258638168135578028519753783535416497", "id": "MD_1255765500113773397993729"}
|
PO_1026995283636189218477436
|
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| 2025-04-16T18:58:19
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -65.763049
|
[] |
[] | null | 0.596991
|
unknown
| null | null | null | null | null | null |
CO_3130983888269580047489638
|
3130983888269580047489638884595753366642751391827350192662564086583370736630186760363668907839694754584196564360375216447003944225173761750760561140481208
|
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|
[
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[
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6.306834760589292,
0
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[
1.3400872580121742e-18,
0,
17.80930339624628
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[
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[
2.9312039597253454,
1.5184125724130881,
10.299106609468804
],
[
3.154381428894353,
4.030125043555266,
7.510175421987156
],
[
-1.853881946220828,
4.670663452435625,
10.299140994889415
],
[
-0.1006572629858803,
1.7535921186970693,
10.105659733527602
],
[
4.5578626246529526,
0.6403619901374378,
7.703655404094546
],
[
1.5277440278616057,
4.906548488439321,
10.105555024646252
],
[
-0.22724484759939825,
3.7942409492686644,
7.703761149626773
]
] |
[
true,
true,
true
] |
Rh4S8
|
RhS2
|
A2B
|
[
"Rh",
"S"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
45,
45,
45,
45,
16,
16,
16,
16,
16,
16,
16,
16
] | 12
| 2
| 0
|
[
0,
0,
0
] |
[
"c2db_atoms_2805"
] | null |
data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/9054/MD_4213007347698146860229054.json
| null |
{"efermi": -1.9582968750634162, "id": "MD_4213007347698146860229054", "wf": 5.693836767387136, "hash": "4213007347698146860229054166653504510303278353740889271025197619881145256875920030452278082625196506338314407387529732878685360586435053632462630452383753"}
|
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displacement": {"value": 0.01, "units": "angstrom"}}, "hash": "12557655001137733979937290468418971956634918345986258544188082841373241948221600364732829041623313605162991274412925061258638168135578028519753783535416497", "id": "MD_1255765500113773397993729"}
|
PO_5044077060000523137191292
|
5044077060000523137191292436351453029257952613467950015218421843826788909791809786354721468137953969592753862506022587308765109299741175460122889616734925
| 2025-04-16T16:56:41
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -88.804387
|
[] |
[] | null | 1.532057
|
unknown
| null | null | null | null | null | null |
CO_4902768219802787285307602
|
4902768219802787285307602519579366263472097002352093533061220761166894570203745168638962687676643125493175083672833665231044053060051455171361836451755331
|
6753611748372683754241784592830098088317268943238949363319790617566813477491342259321760468458699440562976308634001021323921170239054323251945990869446802
|
[
[
6.373343412539039,
0,
0
],
[
0,
5.519071921330953,
0
],
[
0,
0,
18.13411315709106
]
] |
[
[
0.005160192286007528,
-0.0003591511415962121,
9.0664594713101
],
[
3.191822163590999,
-0.00022671249432850576,
9.0676189757403
],
[
1.5982303025117526,
2.7703947625789125,
9.06684121020012
],
[
4.784845885082257,
2.770360067725707,
9.066858770847954
],
[
0.004669913929004092,
1.8461248598089424,
7.5
],
[
1.598072453572553,
4.602491480685795,
10.634070560794752
],
[
0.005010131688391277,
1.845629412232963,
10.632761105734575
],
[
1.5989241989622753,
4.602749526698252,
7.500013534589714
],
[
3.191323494798806,
1.8455200160713818,
7.500776430432309
],
[
4.786224817456828,
4.602502813016846,
10.634113157091061
],
[
3.1917158207019725,
1.8465519465790756,
10.633805022696066
],
[
4.784696727138447,
4.602674604309431,
7.5000741606440915
]
] |
[
true,
true,
true
] |
Mo2S8W2
|
MoS4W
|
A4BC
|
[
"Mo",
"S",
"W"
] |
[
0.16666666666666666,
0.6666666666666666,
0.16666666666666666
] |
[
42,
42,
74,
74,
16,
16,
16,
16,
16,
16,
16,
16
] | 12
| 3
| 0
|
[
0,
0,
0
] |
[
"c2db_atoms_3221"
] | null |
data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/2313/MD_4179903947892834442112313.json
| null |
{"efermi": -0.35357763905071266, "id": "MD_4179903947892834442112313", "wf": 4.937872308543795, "hash": "4179903947892834442112313198022565916749956855322611846688208129023516793108974144275745039059135515638049299388343252315302275247981842954868563283426344"}
|
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displacement": {"value": 0.01, "units": "angstrom"}}, "hash": "12557655001137733979937290468418971956634918345986258544188082841373241948221600364732829041623313605162991274412925061258638168135578028519753783535416497", "id": "MD_1255765500113773397993729"}
|
PO_5047289725666668826133899
|
504728972566666882613389905321631000066562114996999088523800261230512652987598191854645766282065468377101275066946965985202311413340296029389526225315781
| 2025-04-16T21:27:46
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -5.468911
|
[] |
[] | null | 0
|
unknown
| null | null | null | null | null | null |
CO_3177663649252273242883422
|
3177663649252273242883422688143098140577643186280622995333622006520856321590994693802554530555759452950561704778831497565800705931856668683403250604487770
|
6005127943885042882482382062424999291708313937843184635069501853595486422234231419281816481097136141599464663088477981286918009956594771652861531588398251
|
[
[
4.080145450885012,
3.642802951726764e-21,
0
],
[
-2.040072725442506,
3.533509611601933,
0
],
[
-1.2998202757695286e-20,
0,
18.702889180096438
]
] |
[
[
-4.809156468375533e-19,
8.048852317403095e-19,
9.351444638080396
],
[
2.040072725442506,
1.1778365372006443,
11.195308669004278
],
[
2.040072725442506,
1.1778365372006443,
7.507580536630941
]
] |
[
true,
true,
true
] |
AuI2
|
AuI2
|
A2B
|
[
"Au",
"I"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
79,
53,
53
] | 3
| 2
| 0
|
[
0,
0,
0
] |
[
"c2db_atoms_856"
] | null |
data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/6721/MD_1311690996361808068086721.json
| null |
{"efermi": -1.8937644842748402, "id": "MD_1311690996361808068086721", "wf": 5.4467964470290156, "hash": "13116909963618080680867210609471715619508242669353380883044303511107954597810469668045235106516943870556809642394577464720405544908335433296158318649355647"}
|
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displacement": {"value": 0.01, "units": "angstrom"}}, "hash": "12557655001137733979937290468418971956634918345986258544188082841373241948221600364732829041623313605162991274412925061258638168135578028519753783535416497", "id": "MD_1255765500113773397993729"}
|
PO_5047775198203534291198844
|
5047775198203534291198844953221155205695868283185576770684809603644722388081859731385920602090888133467167908805478910330402813620608350480311054649133648
| 2025-04-16T18:46:02
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -22.286413
|
[] |
[] | null | 0.41009
|
unknown
| null | null | null | null | null | null |
CO_8031331928160181214037982
|
8031331928160181214037982246696742338281837680313919936768819748975579393895104017355359097422298143866652491173311694046372782112000049127566281949423241
|
7215715020786675262373853386509777378668790782596109598392443043104669232090321656286496284923418860535147226443139968272377872901250062602598039454592657
|
[
[
4.798195178067072,
2.668028172818691e-18,
0
],
[
3.7853734912596566e-17,
5.984590656720877,
0
],
[
8.860883906346572e-17,
0,
16.34738902155145
]
] |
[
[
2.3990975890298136,
-1.678078777987778e-12,
8.173694510789511
],
[
3.156100693725325e-11,
2.992295328352263,
8.173694510784976
],
[
0.00003989887401526292,
0.5339061824276358,
7.21607250741379
],
[
2.4069573349737183,
2.0258208886112503,
9.559783635740834
],
[
4.798155279181758,
5.450684474277795,
9.131316514146057
],
[
2.3912378430759453,
3.9587697681049465,
6.787605385836464
]
] |
[
true,
true,
true
] |
In2S4
|
InS2
|
A2B
|
[
"In",
"S"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
49,
49,
16,
16,
16,
16
] | 6
| 2
| 0
|
[
0,
0,
0
] |
[
"c2db_atoms_2704"
] | null |
data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/8856/MD_3503321389386490227708856.json
| null |
{"efermi": -2.2006151244448464, "id": "MD_3503321389386490227708856", "wf": 5.357112714003046, "hash": "3503321389386490227708856336382614996350718645727686015110897731406088572150014489681868193634734087945292365093080652374219209252130264073353511059613682"}
|
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displacement": {"value": 0.01, "units": "angstrom"}}, "hash": "12557655001137733979937290468418971956634918345986258544188082841373241948221600364732829041623313605162991274412925061258638168135578028519753783535416497", "id": "MD_1255765500113773397993729"}
|
PO_5045339446585688019936085
|
5045339446585688019936085054556918342956474717207492423569979933667642918673216036863039883941432812099356957449578257158600713906344914761950354650509852
| 2025-04-16T17:10:24
|
DS_8hgxhsfkcfa7_0
| 1
|
GPAW
|
DFT-PBE
| -40.66009
|
[] |
[] | null | 0.221243
|
unknown
| null | null | null | null | null | null |
CO_1245406403477166557287762
|
12454064034771665572877623660145811909156017354425323381784422524524837061589948666339955841025295299870123331624864334053583086884668024974961032482573669
|
6326075118588921642663495792331026655392504157185262174075890940197099636015010578460136636499836838007137287774346892374256264162141131804153228537262079
|
[
[
7.1924751683953785,
4.809438389938572e-14,
0
],
[
-6.61450254087802e-14,
3.5680290526306564,
0
],
[
2.564441360722726e-13,
0,
21.02392457362072
]
] |
[
[
6.3432280414217495,
0.8963374218134308,
11.149404664898073
],
[
3.3356198475453493,
2.679611224929448,
9.452031590496258
],
[
3.77793652878154,
0.8958464673233401,
11.145705954615506
],
[
5.901427551496473,
2.6800178483884847,
9.455240594205014
],
[
3.6356711006945464,
0.8958360620364182,
7.585415237129006
],
[
6.041047788377833,
2.6796507192391643,
13.015845539278827
],
[
1.6352264083146484,
0.89503844951272,
8.8258580161018
],
[
8.042695887405701,
2.6813509063671543,
11.777225988234965
]
] |
[
true,
true,
true
] |
Ru2Se6
|
RuSe3
|
A3B
|
[
"Ru",
"Se"
] |
[
0.25,
0.75
] |
[
44,
44,
34,
34,
34,
34,
34,
34
] | 8
| 2
| 0
|
[
0,
0,
0
] |
[
"c2db_atoms_2604"
] | null |
data/MD/3729/MD_1255765500113773397993729.json
|
data/MD/3222/MD_1289980828712563836323222.json
| null |
{"efermi": -0.684610278080456, "id": "MD_1289980828712563836323222", "wf": 4.45915738233778, "hash": "1289980828712563836323222768626701208716937435529217138044014866964723412857527336619909072559051711104060117484076300659153732525643193704480487444192594"}
|
{"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displacement": {"value": 0.01, "units": "angstrom"}}, "hash": "12557655001137733979937290468418971956634918345986258544188082841373241948221600364732829041623313605162991274412925061258638168135578028519753783535416497", "id": "MD_1255765500113773397993729"}
|
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