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data/MD/1406/MD_4659817740060367412171406.json
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data/MD/4472/MD_1009580892818148990994472.json
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DS_3h39eqiv9urv_0
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VASP
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DFT-PBE+U
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DS_3h39eqiv9urv_0
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data/MD/1406/MD_4659817740060367412171406.json
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data/MD/4403/MD_9366952185023215794304403.json
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{"lmdb-system-id": 16147, "num-adsorbates": 2, "traj-id": "Y2Si2O7_mp-5652_LDMfJOBI6Z_pZbWK49L1u", "hash": "93669521850232157943044037306029387524454506887913624092359781355543319218097550273645367662943711899957013599851787717303761007992439691392954025433794", "id": "MD_9366952185023215794304403"}
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PO_1786956750979492079279790
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DS_3h39eqiv9urv_0
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VASP
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DFT-PBE+U
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data/MD/1406/MD_4659817740060367412171406.json
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data/MD/0798/MD_6903893737999053018560798.json
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data/MD/1406/MD_4659817740060367412171406.json
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data/MD/1692/MD_1123973748914682633561692.json
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{"lmdb-system-id": 71985, "num-adsorbates": 0, "traj-id": "Co2RuO4_mp-34586_clean_xEfLP9bgpd", "hash": "11239737489146826335616920075405604253034081665666076211394043445033460722426807869836562794652659412831933424648729568823318780862291039405568698486938596", "id": "MD_1123973748914682633561692"}
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PO_1786919197002661353001563
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| 2025-04-16T21:37:17
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DS_3h39eqiv9urv_0
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VASP
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DFT-PBE+U
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data/MD/1406/MD_4659817740060367412171406.json
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data/MD/7319/MD_8194883501979318045447319.json
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DS_3h39eqiv9urv_0
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VASP
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DFT-PBE+U
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data/MD/7580/MD_2821047385717632645977580.json
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PO_1786930927959584148372598
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DS_3h39eqiv9urv_0
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VASP
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DFT-PBE+U
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Cu16Ge12O37
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Cu16Ge12O37
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A37B16C12
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data/MD/1406/MD_4659817740060367412171406.json
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data/MD/0389/MD_2890416578767883692400389.json
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{"lmdb-system-id": 20918, "num-adsorbates": 1, "traj-id": "CuGeO3_mp-554874_wrGl6J4MxC_dSVLIABelZ", "hash": "2890416578767883692400389602394744952513190824269448242260451261075105945983214830718639029427805172328803791889918546305099557152753923237594290322854648", "id": "MD_2890416578767883692400389"}
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PO_1786940099561682066711635
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| 2025-04-16T21:14:40
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DS_3h39eqiv9urv_0
| 1
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VASP
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DFT-PBE+U
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Ca10O30Sb14
|
Ca5O15Sb7
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A15B7C5
|
[
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[
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| 3
| 3
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[
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data/MD/1406/MD_4659817740060367412171406.json
|
data/MD/7188/MD_1060480072851479661397188.json
| null |
{"lmdb-system-id": 21381, "num-adsorbates": 2, "traj-id": "Ca2Sb2O7_mp-16280_8VqNLpUmlt_DxIv8g1djV", "hash": "10604800728514796613971888746626262519682110884918431551247162399684968480223378152944861182832696908609757222911625134224272508636431737571574179283565103", "id": "MD_1060480072851479661397188"}
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PO_1786942384641699532916287
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1786942384641699532916287299514336519591948220629726230426480766902656170060826875119088917727663424619686619646474044017888469722774253009802855556139315
| 2025-04-16T18:24:30
|
DS_3h39eqiv9urv_0
| 1
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VASP
|
DFT-PBE+U
| -245.219434
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CO_2505256994453841891428738
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[
true,
true,
true
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O24Rb24Sb8
|
O3Rb3Sb
|
A3B3C
|
[
"O",
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[
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| 3
| 3
|
[
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1
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[
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data/MD/1406/MD_4659817740060367412171406.json
|
data/MD/0054/MD_7216714057941883469710054.json
| null |
{"lmdb-system-id": 33562, "num-adsorbates": 2, "traj-id": "Rb3SbO3_mp-768232_IZywZKGRaO_UpGUiNEeaq", "hash": "721671405794188346971005488156715215119236244357512341989168924339835986560095316821944755321108490837590280329820688800175127503466914539792096072398278", "id": "MD_7216714057941883469710054"}
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{"input": {"ediff": 0.001, "ediffg": 0.05, "encut": {"value": 500, "units": "eV"}, "ismear": 0, "kpoint-scheme": "gamma-centered", "kpoints": {"bulk": "50/a x 50/b x 50/c", "slab": "30/a x 30/b x 1"}}, "hash": "4659817740060367412171406413767744601306366489498784471996961571375964785500873772013285713774124033118959801723956284213015375382203056562775035609118581", "id": "MD_4659817740060367412171406"}
|
PO_1786999969381557954710232
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1786999969381557954710232112025512886961761383111774110426794221061619633816083119701727788799687155365004306023920575669188947864266159064419280476190465
| 2025-04-16T17:12:12
|
DS_3h39eqiv9urv_0
| 1
|
VASP
|
DFT-PBE+U
| -665.872
|
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data/MD/1406/MD_4659817740060367412171406.json
|
data/MD/4408/MD_1681486705785161532294408.json
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{"lmdb-system-id": 80954, "num-adsorbates": 0, "traj-id": "KPtO3_mp-974842_clean_FF2bU26tK0", "hash": "1681486705785161532294408559837741312851598082532460250122477429625723360250704306576824438913690076636328673223576220202258045119241252250864852280811164", "id": "MD_1681486705785161532294408"}
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{"input": {"ediff": 0.001, "ediffg": 0.05, "encut": {"value": 500, "units": "eV"}, "ismear": 0, "kpoint-scheme": "gamma-centered", "kpoints": {"bulk": "50/a x 50/b x 50/c", "slab": "30/a x 30/b x 1"}}, "hash": "4659817740060367412171406413767744601306366489498784471996961571375964785500873772013285713774124033118959801723956284213015375382203056562775035609118581", "id": "MD_4659817740060367412171406"}
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PO_1786934786842918230089062
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| 2025-04-16T16:30:10
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DS_3h39eqiv9urv_0
| 1
|
VASP
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DFT-PBE+U
| -770.326685
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Mn12O68Si24
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Mn3O17Si6
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A17B6C3
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[
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data/MD/1406/MD_4659817740060367412171406.json
|
data/MD/2335/MD_5379944584199332674342335.json
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{"lmdb-system-id": 20009, "num-adsorbates": 0, "traj-id": "Mn-SiO3-2_mp-1142713_clean_9oYGeskBo8", "hash": "5379944584199332674342335638307578422727754684456827135216387804009395863333981893544735726253143829210948117151702961701828168621822002818185299572470735", "id": "MD_5379944584199332674342335"}
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{"input": {"ediff": 0.001, "ediffg": 0.05, "encut": {"value": 500, "units": "eV"}, "ismear": 0, "kpoint-scheme": "gamma-centered", "kpoints": {"bulk": "50/a x 50/b x 50/c", "slab": "30/a x 30/b x 1"}}, "hash": "4659817740060367412171406413767744601306366489498784471996961571375964785500873772013285713774124033118959801723956284213015375382203056562775035609118581", "id": "MD_4659817740060367412171406"}
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PO_1786993653779772481796676
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| 2025-04-16T17:55:53
|
DS_3h39eqiv9urv_0
| 1
|
VASP
|
DFT-PBE+U
| -448.736688
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Cs35O44Sb18
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Cs35O44Sb18
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A44B35C18
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[
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data/MD/1406/MD_4659817740060367412171406.json
|
data/MD/5548/MD_1270485724261744058365548.json
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{"lmdb-system-id": 69032, "num-adsorbates": 0, "traj-id": "Cs4Sb2O5_mp-553374_clean_vKbeL5a3I5", "hash": "12704857242617440583655487859407260474022145690758996073006351806695341163737743978656802726981476895153782872679951733631435990482911972684954094778649325", "id": "MD_1270485724261744058365548"}
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{"input": {"ediff": 0.001, "ediffg": 0.05, "encut": {"value": 500, "units": "eV"}, "ismear": 0, "kpoint-scheme": "gamma-centered", "kpoints": {"bulk": "50/a x 50/b x 50/c", "slab": "30/a x 30/b x 1"}}, "hash": "4659817740060367412171406413767744601306366489498784471996961571375964785500873772013285713774124033118959801723956284213015375382203056562775035609118581", "id": "MD_4659817740060367412171406"}
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PO_1786921328108665734372173
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1786921328108665734372173926660980121142886493348481137626020068300818001320377111121054946714649930575679081563091301590481488787849251740077948236268865
| 2025-04-16T16:49:48
|
DS_3h39eqiv9urv_0
| 1
|
VASP
|
DFT-PBE+U
| -853.131361
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data/MD/1406/MD_4659817740060367412171406.json
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data/MD/7322/MD_5254824120984434693287322.json
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PO_1786902599679119355482388
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DS_3h39eqiv9urv_0
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VASP
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DFT-PBE+U
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data/MD/1406/MD_4659817740060367412171406.json
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data/MD/0758/MD_8844184147922979126400758.json
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DS_3h39eqiv9urv_0
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DS_3h39eqiv9urv_0
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Cr12O62Sb24
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Cr6O31Sb12
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A31B12C6
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[
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[
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data/MD/1406/MD_4659817740060367412171406.json
|
data/MD/3642/MD_3145966454529873173153642.json
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{"lmdb-system-id": 16925, "num-adsorbates": 0, "traj-id": "Cr-SbO3-2_mp-1178419_clean_j0iECMeiiW", "hash": "314596645452987317315364255228792890851077302309994492894180698635380234825286917142901630535120994607638535523220414147635447251431635375810609154153567", "id": "MD_3145966454529873173153642"}
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{"input": {"ediff": 0.001, "ediffg": 0.05, "encut": {"value": 500, "units": "eV"}, "ismear": 0, "kpoint-scheme": "gamma-centered", "kpoints": {"bulk": "50/a x 50/b x 50/c", "slab": "30/a x 30/b x 1"}}, "hash": "4659817740060367412171406413767744601306366489498784471996961571375964785500873772013285713774124033118959801723956284213015375382203056562775035609118581", "id": "MD_4659817740060367412171406"}
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PO_1786959378956894358952977
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| 2025-04-16T21:23:51
|
DS_3h39eqiv9urv_0
| 1
|
VASP
|
DFT-PBE+U
| -658.013866
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data/MD/1406/MD_4659817740060367412171406.json
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data/MD/0396/MD_1028047808560311771830396.json
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{"lmdb-system-id": 17340, "num-adsorbates": 1, "traj-id": "Li2ZrO3_mp-4156_d2i1HrphZx_813A0mtRyK", "hash": "10280478085603117718303964310668747106779624578678881109506044142597459115513062539815263368437798809549253462753619102333138479674141926681891454326155873", "id": "MD_1028047808560311771830396"}
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{"input": {"ediff": 0.001, "ediffg": 0.05, "encut": {"value": 500, "units": "eV"}, "ismear": 0, "kpoint-scheme": "gamma-centered", "kpoints": {"bulk": "50/a x 50/b x 50/c", "slab": "30/a x 30/b x 1"}}, "hash": "4659817740060367412171406413767744601306366489498784471996961571375964785500873772013285713774124033118959801723956284213015375382203056562775035609118581", "id": "MD_4659817740060367412171406"}
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