Datasets:
property_id
string | property_hash
string | last_modified
timestamp[us] | dataset_id
string | multiplicity
int32 | software
string | method
string | energy
float64 | atomic_forces
list | cauchy_stress
list | cauchy_stress_volume_normalized
bool | electronic_band_gap
float64 | electronic_band_gap_type
string | formation_energy
float64 | adsorption_energy
float64 | atomization_energy
float64 | max_force_norm
float64 | mean_force_norm
float64 | energy_above_hull
float64 | configuration_id
string | configuration_hash
string | structure_hash
string | cell
list | positions
list | pbc
list | chemical_formula_hill
string | chemical_formula_reduced
string | chemical_formula_anonymous
string | elements
list | elements_ratios
list | atomic_numbers
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_1000049915918065612440681
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| 2025-04-16T18:14:52
|
DS_s00e64z80ujy_0
| 1
|
VASP
|
DFT-PBE
| -707.371396
|
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Ca15Fe8O56Si16
|
Ca15Fe8O56Si16
|
A56B16C15D8
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[
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0.08421052631578947,
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data/MD/2381/MD_3413099093416711301762381.json
| null | null | null |
{"input": {"incar": "System = PNMA licopo4 \n\nISPIND = 2 #makes spin-polarized calc. possible\nISPIN = 2 #does spin-polarized calc.\n#ISPIN = 1 #does non-spin-polarized calc.\nMAGMOM= 15*1 8*3 16*1 56*1 #initial mag. mom. of each atom.\nPREC =medium #cutoff + wrap around errors.\nIBRION=1 #conj. grad. relaxation.\nNSW=151#numberof ionic steps taken in minimization. Make it odd.\nISIF= 0 #whether stress tensor is calculated, what is allowed to relax.\nENMAX=600 #cutoff\n#ISMEAR =-5 #BZ integration method (Bloechl corrections).\n#ISYM = 0\nNEB\nIMAGES= 9 \nSPRING = -5\nISMEAR = 1 #BZ integration method (for relaxation runs).\nSIGMA = 0.2 #smearing width (keep T*S < 1meV/atom). \n#POTIM=0.5 ! Effects FT grid\n#ICHARG=11\n#RWIGS= 0.74 0.7 0.4 1.\n#LMAXMIX = 4\n#LDAU = .TRUE.# Switches on the L(S)DA+U.\n#LDAUTYPE =2#1|2|4 Type of L(S)DA+U (Default: LDAUTYPE = 2)\n#LDAUL =2 2 2 2 # quantum number for which the on site interaction is added\n(-1: no on site terms added, 1: p, 2: d, 3: f, Default: LDAUL = 2)\n#LDAUU =0 5 0 0 # Effective on site Coulomb interaction parameter\n#LDAUJ =0 1 0 0 # Effective on site Exchange interaction parameter\n#LDAUPRINT =1# 0|1|2 Controls verbosity of the L(S)DA+U module\n(0: silent, 1: Write occupancy matrix to OUTCAR, 2: idem 1., plus potential matrix dumped to stdout, Default: LDAUP\nRINT = 0)\n#NUPDOWN=6 \n", "kpoints": "licopo4\n 0\nMK\n 1 1 1\n 0 0 0\n\n", "potcars": ["PAW_PBE Fe_pv 06Sep2000", "PAW_PBE O 08Apr2002", "PAW_PBE Si 05Jan2001", "PAW_PBE Ca_sv 06Sep2000"]}, "hash": "3413099093416711301762381819576437470781436998017453434235311117362817162813359906588373111810986732263259722469762594023036929631266388290798856403877614", "id": "MD_3413099093416711301762381"}
|
PO_1000047673549994402860419
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| 2025-04-16T21:28:46
|
DS_s00e64z80ujy_0
| 1
|
VASP
|
DFT-PBE
| -710.936032
|
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CO_1336502853465970632763312
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Ca15Co8O56Si16
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Ca15Co8O56Si16
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A56B16C15D8
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data/MD/1705/MD_1175516337263619866131705.json
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{"input": {"incar": "System = PNMA licopo4 \n\nISPIND = 2 #makes spin-polarized calc. possible\nISPIN = 2 #does spin-polarized calc.\n#ISPIN = 1 #does non-spin-polarized calc.\nMAGMOM= 15*1 8*3 16*1 56*1 #initial mag. mom. of each atom.\nPREC =medium #cutoff + wrap around errors.\nIBRION=1 #conj. grad. relaxation.\nNSW=151#numberof ionic steps taken in minimization. Make it odd.\nISIF= 0 #whether stress tensor is calculated, what is allowed to relax.\nENMAX=600 #cutoff\n#ISMEAR =-5 #BZ integration method (Bloechl corrections).\n#ISYM = 0\nNEB\nIMAGES= 5 \nSPRING = -5\nISMEAR = 1 #BZ integration method (for relaxation runs).\nSIGMA = 0.2 #smearing width (keep T*S < 1meV/atom). \n#POTIM=0.5 ! Effects FT grid\n#ICHARG=11\n#RWIGS= 0.74 0.7 0.4 1.\n#LMAXMIX = 4\n#LDAU = .TRUE.# Switches on the L(S)DA+U.\n#LDAUTYPE =2#1|2|4 Type of L(S)DA+U (Default: LDAUTYPE = 2)\n#LDAUL =2 2 2 2 # quantum number for which the on site interaction is added\n(-1: no on site terms added, 1: p, 2: d, 3: f, Default: LDAUL = 2)\n#LDAUU =0 5 0 0 # Effective on site Coulomb interaction parameter\n#LDAUJ =0 1 0 0 # Effective on site Exchange interaction parameter\n#LDAUPRINT =1# 0|1|2 Controls verbosity of the L(S)DA+U module\n(0: silent, 1: Write occupancy matrix to OUTCAR, 2: idem 1., plus potential matrix dumped to stdout, Default: LDAUP\nRINT = 0)\n#NUPDOWN=6 \n", "kpoints": "licopo4\n 0\nMK\n 1 1 1\n 0 0 0\n\n", "potcars": ["PAW_PBE Fe_pv 06Sep2000", "PAW_PBE O 08Apr2002", "PAW_PBE Si 05Jan2001", "PAW_PBE Ca_sv 06Sep2000"]}, "hash": "11755163372636198661317055246250043907466691108444886139510016331154044815427145156131926562183409935347654138836070809457115949053661253821709523146596260", "id": "MD_1175516337263619866131705"}
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PO_1000277793242217199759256
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| 2025-04-17T17:56:16
|
DS_s00e64z80ujy_0
| 1
|
VASP
|
DFT-PBE
| -928.159193
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data/MD/8101/MD_1126234179220342526558101.json
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{"input": {"incar": "System = PNMA licopo4 \n\nISPIND = 2 #makes spin-polarized calc. possible\nISPIN = 2 #does spin-polarized calc.\n#ISPIN = 1 #does non-spin-polarized calc.\nMAGMOM= 7*1 16*3 16*1 80*1 #initial mag. mom. of each atom.\nPREC = accurate #cutoff + wrap around errors.\nIBRION= 2 #conj. grad. relaxation.\nNSW=150#numberof ionic steps taken in minimization. Make it odd.\nISIF= 3 #whether stress tensor is calculated, what is allowed to relax.\nENMAX=600 #cutoff\n#ISMEAR =-5 #BZ integration method (Bloechl corrections).\n#ISYM=0\nISMEAR = 1 #BZ integration method (for relaxation runs).\nSIGMA = 0.2 #smearing width (keep T*S < 1meV/atom). \n#POTIM=1 #Effects FT grid\n#ICHARG=11\n#RWIGS= 0.74 0.7 0.4 1.\n#LORBIT =11\n#NEDOS= 602\n#LMAXMIX = 4\n#LDAU = .TRUE.# Switches on the L(S)DA+U.\n#LDAUTYPE =2#1|2|4 Type of L(S)DA+U (Default: LDAUTYPE = 2)\n#LDAUL =2 2 2 # quantum number for which the on site interaction is added\n(-1: no on site terms added, 1: p, 2: d, 3: f, Default: LDAUL = 2)\n#LDAUU = 0 4 0# Effective on site Coulomb interaction parameter\n#LDAUJ = 0 1 0# Effective on site Exchange interaction parameter\n#LDAUPRINT =1# 0|1|2 Controls verbosity of the L(S)DA+U module\n(0: silent, 1: Write occupancy matrix to OUTCAR, 2: idem 1., plus potential matrix dumped to stdout, Default: LDAUP\nRINT = 0)\n#NUPDOWN=6 \n", "kpoints": "ramsdellita\n 0\nMonkhorst-Pack \n 1 1 1\n 0 0 0\n\n", "potcars": ["PAW_PBE V_pv 07Sep2000", "PAW_PBE P 17Jan2003", "PAW_PBE O 08Apr2002", "PAW_PBE Ca_sv 06Sep2000"]}, "hash": "11262341792203425265581019185950792895574839119807576669330228787234491444579618267399877750491579275957370047437700533630646329496248105623685254093551672", "id": "MD_1126234179220342526558101"}
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DS_s00e64z80ujy_0
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VASP
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data/MD/9055/MD_7401744698927438614739055.json
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{"input": {"incar": "System = PNMA licopo4 \n\nISPIND = 2 #makes spin-polarized calc. possible\nISPIN = 2 #does spin-polarized calc.\n#ISPIN = 1 #does non-spin-polarized calc.\nMAGMOM= 3*1 8*3 16*1 56*1 #initial mag. mom. of each atom.\nPREC =med #cutoff + wrap around errors.\nIBRION= 1 #conj. grad. relaxation.\nNSW=150#numberof ionic steps taken in minimization. Make it odd.\nISIF= 0 #whether stress tensor is calculated, what is allowed to relax.\nENMAX=600 #cutoff\n#ISMEAR =-5 #BZ integration method (Bloechl corrections).\n#ISYM = 0\n#NEB\nIMAGES= 9 \nSPRING = -5\nISMEAR = 1 #BZ integration method (for relaxation runs).\nSIGMA = 0.2 #smearing width (keep T*S < 1meV/atom). \n#POTIM=0.5 ! Effects FT grid\n#ICHARG=11\n#RWIGS= 0.74 0.7 0.4 1.\n#LMAXMIX = 4\n#LDAU = .TRUE.# Switches on the L(S)DA+U.\n#LDAUTYPE =2#1|2|4 Type of L(S)DA+U (Default: LDAUTYPE = 2)\n#LDAUL =2 2 2 2 # quantum number for which the on site interaction is added\n(-1: no on site terms added, 1: p, 2: d, 3: f, Default: LDAUL = 2)\n#LDAUU =0 5 0 0 # Effective on site Coulomb interaction parameter\n#LDAUJ =0 1 0 0 # Effective on site Exchange interaction parameter\n#LDAUPRINT =1# 0|1|2 Controls verbosity of the L(S)DA+U module\n(0: silent, 1: Write occupancy matrix to OUTCAR, 2: idem 1., plus potential matrix dumped to stdout, Default: LDAUP\nRINT = 0)\n#NUPDOWN=6 \n", "kpoints": "ramsdellita\n 0\nMonkhorst-Pack \n 1 1 1\n 0 0 0\n\n", "potcars": ["PAW_PBE V_pv 07Sep2000", "PAW_PBE P 17Jan2003", "PAW_PBE O 08Apr2002", "PAW_PBE Ca_sv 06Sep2000"]}, "hash": "7401744698927438614739055750488522312421406757644746709536058758193231937808889984842687225791663796216777678155260072026842053865320650435223324853232409", "id": "MD_7401744698927438614739055"}
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DS_s00e64z80ujy_0
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data/MD/1421/MD_1040607337993760397811421.json
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{"input": {"incar": "System = PNMA licopo4 \n\nISPIND = 2 #makes spin-polarized calc. possible\nISPIN = 2 #does spin-polarized calc.\n#ISPIN = 1 #does non-spin-polarized calc.\nMAGMOM= 1*1 16*3 16*1 80*1 #initial mag. mom. of each atom.\nPREC = accurate #cutoff + wrap around errors.\nIBRION= 1 #conj. grad. relaxation.\nNSW=150#numberof ionic steps taken in minimization. Make it odd.\nISIF= 0 #whether stress tensor is calculated, what is allowed to relax.\nENMAX=600 #cutoff\n#ISMEAR =-5 #BZ integration method (Bloechl corrections).\n#ISYM=0\nISMEAR = 0 #BZ integration method (for relaxation runs).\nSIGMA = 0.05 #smearing width (keep T*S < 1meV/atom). \nIMAGES = 5 \nSPRING = -5\n#POTIM=1 #Effects FT grid\n#ICHARG=11\n#RWIGS= 0.74 0.7 0.4 1.\n#LORBIT =11\n#NEDOS= 602\n#LMAXMIX = 4\n#LDAU = .TRUE.# Switches on the L(S)DA+U.\n#LDAUTYPE =2#1|2|4 Type of L(S)DA+U (Default: LDAUTYPE = 2)\n#LDAUL =2 2 2 # quantum number for which the on site interaction is added\n(-1: no on site terms added, 1: p, 2: d, 3: f, Default: LDAUL = 2)\n#LDAUU = 0 4 0# Effective on site Coulomb interaction parameter\n#LDAUJ = 0 1 0# Effective on site Exchange interaction parameter\n#LDAUPRINT =1# 0|1|2 Controls verbosity of the L(S)DA+U module\n(0: silent, 1: Write occupancy matrix to OUTCAR, 2: idem 1., plus potential matrix dumped to stdout, Default: LDAUP\nRINT = 0)\n#NUPDOWN=6 \n", "kpoints": "ramsdellita\n 0\nMonkhorst-Pack \n 1 1 1\n 0 0 0\n\n", "potcars": ["PAW_PBE V_pv 07Sep2000", "PAW_PBE P 17Jan2003", "PAW_PBE O 08Apr2002", "PAW_PBE Ca_sv 06Sep2000"]}, "hash": "10406073379937603978114214080171658644510110801266951882396554292396898630163354552704443323852508559226232183186155783569575144770873705660185217086585719", "id": "MD_1040607337993760397811421"}
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DS_s00e64z80ujy_0
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VASP
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DFT-PBE
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data/MD/6544/MD_1253906054006060286616544.json
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{"input": {"incar": "System = PNMA licopo4 \n\nISPIND = 2 #makes spin-polarized calc. possible\nISPIN = 2 #does spin-polarized calc.\n#ISPIN = 1 #does non-spin-polarized calc.\nMAGMOM= 7*1 16*3 16*1 80*1 #initial mag. mom. of each atom.\nPREC =med #cutoff + wrap around errors.\nIBRION= 1 #conj. grad. relaxation.\nNSW=150#numberof ionic steps taken in minimization. Make it odd.\nISIF= 0 #whether stress tensor is calculated, what is allowed to relax.\nENMAX=600 #cutoff\n#ISMEAR =-5 #BZ integration method (Bloechl corrections).\n#ISYM = 0\n#NEB\nIMAGES= 7 \nSPRING = -5\nISMEAR = 1 #BZ integration method (for relaxation runs).\nSIGMA = 0.2 #smearing width (keep T*S < 1meV/atom). \n#POTIM=0.5 ! Effects FT grid\n#ICHARG=11\n#RWIGS= 0.74 0.7 0.4 1.\n#LMAXMIX = 4\n#LDAU = .TRUE.# Switches on the L(S)DA+U.\n#LDAUTYPE =2#1|2|4 Type of L(S)DA+U (Default: LDAUTYPE = 2)\n#LDAUL =2 2 2 2 # quantum number for which the on site interaction is added\n(-1: no on site terms added, 1: p, 2: d, 3: f, Default: LDAUL = 2)\n#LDAUU =0 5 0 0 # Effective on site Coulomb interaction parameter\n#LDAUJ =0 1 0 0 # Effective on site Exchange interaction parameter\n#LDAUPRINT =1# 0|1|2 Controls verbosity of the L(S)DA+U module\n(0: silent, 1: Write occupancy matrix to OUTCAR, 2: idem 1., plus potential matrix dumped to stdout, Default: LDAUP\nRINT = 0)\n#NUPDOWN=6 \n", "kpoints": "ramsdellita\n 0\nMonkhorst-Pack \n 1 1 1\n 0 0 0\n\n", "potcars": ["PAW_PBE V_pv 07Sep2000", "PAW_PBE P 17Jan2003", "PAW_PBE O 08Apr2002", "PAW_PBE Ca_sv 06Sep2000"]}, "hash": "12539060540060602866165449464191887647883537819830917687780708982539735062502292221350658152149251697329648344124183031165893925521657746095666222325289623", "id": "MD_1253906054006060286616544"}
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| 2025-04-16T17:48:31
|
DS_s00e64z80ujy_0
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VASP
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DFT-PBE
| -779.81006
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data/MD/4969/MD_2010617115600160743484969.json
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{"input": {"incar": "System = PNMA licopo4 \n\nISPIND = 2 #makes spin-polarized calc. possible\nISPIN = 2 #does spin-polarized calc.\n#ISPIN = 1 #does non-spin-polarized calc.\nMAGMOM= 1*1 16*3 16*1 80*1 #initial mag. mom. of each atom.\nPREC = accurate #cutoff + wrap around errors.\nIBRION= 1 #conj. grad. relaxation.\nNSW=150#numberof ionic steps taken in minimization. Make it odd.\nISIF= 0 #whether stress tensor is calculated, what is allowed to relax.\nENMAX=600 #cutoff\n#ISMEAR =-5 #BZ integration method (Bloechl corrections).\n#ISYM=0\nISMEAR = 0 #BZ integration method (for relaxation runs).\nSIGMA = 0.05 #smearing width (keep T*S < 1meV/atom). \nIMAGES =3 \nSPRING = -5\nLCLIMB = TRUE\nGGA = MK\nPARAM1 = 0.1234\nPARAM2 = 1.0000\nLUSE_VDW = .TRUE.\nAGGAC = 0.0000\nLASPH = TRUE\n#POTIM=1 #Effects FT grid\n#ICHARG=11\n#RWIGS= 0.74 0.7 0.4 1.\n#LORBIT =11\n#NEDOS= 602\n#LMAXMIX = 4\n#LDAU = .TRUE.# Switches on the L(S)DA+U.\n#LDAUTYPE =2#1|2|4 Type of L(S)DA+U (Default: LDAUTYPE = 2)\n#LDAUL =2 2 2 # quantum number for which the on site interaction is added\n(-1: no on site terms added, 1: p, 2: d, 3: f, Default: LDAUL = 2)\n#LDAUU = 0 4 0# Effective on site Coulomb interaction parameter\n#LDAUJ = 0 1 0# Effective on site Exchange interaction parameter\n#LDAUPRINT =1# 0|1|2 Controls verbosity of the L(S)DA+U module\n(0: silent, 1: Write occupancy matrix to OUTCAR, 2: idem 1., plus potential matrix dumped to stdout, Default: LDAUP\nRINT = 0)\n#NUPDOWN=6 \n", "kpoints": "ramsdellita\n 0\nMonkhorst-Pack \n 1 1 1\n 0 0 0\n\n", "potcars": ["PAW_PBE V_pv 07Sep2000", "PAW_PBE P 17Jan2003", "PAW_PBE O 08Apr2002", "PAW_PBE Ca_sv 06Sep2000"]}, "hash": "2010617115600160743484969106541187871984066240301153579970649690994014082854315614966106987455743393249887010319233986541627213019791534751585784127550435", "id": "MD_2010617115600160743484969"}
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DS_s00e64z80ujy_0
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{"input": {"incar": "System = PNMA licopo4 \n\nISPIND = 2 #makes spin-polarized calc. possible\nISPIN = 2 #does spin-polarized calc.\n#ISPIN = 1 #does non-spin-polarized calc.\nMAGMOM= 2*1 6*3 12*1 42*1 #initial mag. mom. of each atom.\nPREC =med #cutoff + wrap around errors.\nIBRION= 1 #conj. grad. relaxation.\nNSW=150#numberof ionic steps taken in minimization. Make it odd.\nISIF= 0 #whether stress tensor is calculated, what is allowed to relax.\nENMAX=600 #cutoff\n#ISMEAR =-5 #BZ integration method (Bloechl corrections).\n#ISYM = 0\n#NEB\nIMAGES= 9 \nSPRING = -5\nISMEAR = 0 #BZ integration method (for relaxation runs).\nSIGMA = 0.05 #smearing width (keep T*S < 1meV/atom). \n#POTIM=0.5 ! Effects FT grid\n#ICHARG=11\n#RWIGS= 0.74 0.7 0.4 1.\n#LMAXMIX = 4\n#LDAU = .TRUE.# Switches on the L(S)DA+U.\n#LDAUTYPE =2#1|2|4 Type of L(S)DA+U (Default: LDAUTYPE = 2)\n#LDAUL =2 2 2 2 # quantum number for which the on site interaction is added\n(-1: no on site terms added, 1: p, 2: d, 3: f, Default: LDAUL = 2)\n#LDAUU =0 5 0 0 # Effective on site Coulomb interaction parameter\n#LDAUJ =0 1 0 0 # Effective on site Exchange interaction parameter\n#LDAUPRINT =1# 0|1|2 Controls verbosity of the L(S)DA+U module\n(0: silent, 1: Write occupancy matrix to OUTCAR, 2: idem 1., plus potential matrix dumped to stdout, Default: LDAUP\nRINT = 0)\n#NUPDOWN=6 \n", "kpoints": "ramsdellita\n 0\nMonkhorst-Pack \n 1 1 1\n 0 0 0\n\n", "potcars": ["PAW_PBE V_pv 07Sep2000", "PAW_PBE P 17Jan2003", "PAW_PBE O 08Apr2002", "PAW_PBE Ca_sv 06Sep2000"]}, "hash": "3376127920422163976149063524089547861092097268492479676182836754380104077788762651034617455077167559665445147511481723942180591285959223549806987336077493", "id": "MD_3376127920422163976149063"}
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DS_s00e64z80ujy_0
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{"input": {"incar": "System = PNMA licopo4 \n\nISPIND = 2 #makes spin-polarized calc. possible\nISPIN = 2 #does spin-polarized calc.\n#ISPIN = 1 #does non-spin-polarized calc.\nMAGMOM= 1*1 16*3 16*1 80*1 #initial mag. mom. of each atom.\nPREC = accurate #cutoff + wrap around errors.\nIBRION= 1 #conj. grad. relaxation.\nNSW=150#numberof ionic steps taken in minimization. Make it odd.\nISIF= 0 #whether stress tensor is calculated, what is allowed to relax.\nENMAX=600 #cutoff\n#ISMEAR =-5 #BZ integration method (Bloechl corrections).\n#ISYM=0\nISMEAR = 0 #BZ integration method (for relaxation runs).\nSIGMA = 0.05 #smearing width (keep T*S < 1meV/atom). \nIMAGES =3 \nSPRING = -5\nLCLIMB = TRUE\nGGA = MK\nPARAM1 = 0.1234\nPARAM2 = 1.0000\nLUSE_VDW = .TRUE.\nAGGAC = 0.0000\nLASPH = TRUE\n#POTIM=1 #Effects FT grid\n#ICHARG=11\n#RWIGS= 0.74 0.7 0.4 1.\n#LORBIT =11\n#NEDOS= 602\n#LMAXMIX = 4\n#LDAU = .TRUE.# Switches on the L(S)DA+U.\n#LDAUTYPE =2#1|2|4 Type of L(S)DA+U (Default: LDAUTYPE = 2)\n#LDAUL =2 2 2 # quantum number for which the on site interaction is added\n(-1: no on site terms added, 1: p, 2: d, 3: f, Default: LDAUL = 2)\n#LDAUU = 0 4 0# Effective on site Coulomb interaction parameter\n#LDAUJ = 0 1 0# Effective on site Exchange interaction parameter\n#LDAUPRINT =1# 0|1|2 Controls verbosity of the L(S)DA+U module\n(0: silent, 1: Write occupancy matrix to OUTCAR, 2: idem 1., plus potential matrix dumped to stdout, Default: LDAUP\nRINT = 0)\n#NUPDOWN=6 \n", "kpoints": "ramsdellita\n 0\nMonkhorst-Pack \n 1 1 1\n 0 0 0\n\n", "potcars": ["PAW_PBE V_pv 07Sep2000", "PAW_PBE P 17Jan2003", "PAW_PBE O 08Apr2002", "PAW_PBE Ca_sv 06Sep2000"]}, "hash": "2010617115600160743484969106541187871984066240301153579970649690994014082854315614966106987455743393249887010319233986541627213019791534751585784127550435", "id": "MD_2010617115600160743484969"}
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data/MD/1421/MD_1040607337993760397811421.json
| null | null | null |
{"input": {"incar": "System = PNMA licopo4 \n\nISPIND = 2 #makes spin-polarized calc. possible\nISPIN = 2 #does spin-polarized calc.\n#ISPIN = 1 #does non-spin-polarized calc.\nMAGMOM= 1*1 16*3 16*1 80*1 #initial mag. mom. of each atom.\nPREC = accurate #cutoff + wrap around errors.\nIBRION= 1 #conj. grad. relaxation.\nNSW=150#numberof ionic steps taken in minimization. Make it odd.\nISIF= 0 #whether stress tensor is calculated, what is allowed to relax.\nENMAX=600 #cutoff\n#ISMEAR =-5 #BZ integration method (Bloechl corrections).\n#ISYM=0\nISMEAR = 0 #BZ integration method (for relaxation runs).\nSIGMA = 0.05 #smearing width (keep T*S < 1meV/atom). \nIMAGES = 5 \nSPRING = -5\n#POTIM=1 #Effects FT grid\n#ICHARG=11\n#RWIGS= 0.74 0.7 0.4 1.\n#LORBIT =11\n#NEDOS= 602\n#LMAXMIX = 4\n#LDAU = .TRUE.# Switches on the L(S)DA+U.\n#LDAUTYPE =2#1|2|4 Type of L(S)DA+U (Default: LDAUTYPE = 2)\n#LDAUL =2 2 2 # quantum number for which the on site interaction is added\n(-1: no on site terms added, 1: p, 2: d, 3: f, Default: LDAUL = 2)\n#LDAUU = 0 4 0# Effective on site Coulomb interaction parameter\n#LDAUJ = 0 1 0# Effective on site Exchange interaction parameter\n#LDAUPRINT =1# 0|1|2 Controls verbosity of the L(S)DA+U module\n(0: silent, 1: Write occupancy matrix to OUTCAR, 2: idem 1., plus potential matrix dumped to stdout, Default: LDAUP\nRINT = 0)\n#NUPDOWN=6 \n", "kpoints": "ramsdellita\n 0\nMonkhorst-Pack \n 1 1 1\n 0 0 0\n\n", "potcars": ["PAW_PBE V_pv 07Sep2000", "PAW_PBE P 17Jan2003", "PAW_PBE O 08Apr2002", "PAW_PBE Ca_sv 06Sep2000"]}, "hash": "10406073379937603978114214080171658644510110801266951882396554292396898630163354552704443323852508559226232183186155783569575144770873705660185217086585719", "id": "MD_1040607337993760397811421"}
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DS_s00e64z80ujy_0
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VASP
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DFT-PBE
| -926.56799
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data/MD/6544/MD_1253906054006060286616544.json
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{"input": {"incar": "System = PNMA licopo4 \n\nISPIND = 2 #makes spin-polarized calc. possible\nISPIN = 2 #does spin-polarized calc.\n#ISPIN = 1 #does non-spin-polarized calc.\nMAGMOM= 7*1 16*3 16*1 80*1 #initial mag. mom. of each atom.\nPREC =med #cutoff + wrap around errors.\nIBRION= 1 #conj. grad. relaxation.\nNSW=150#numberof ionic steps taken in minimization. Make it odd.\nISIF= 0 #whether stress tensor is calculated, what is allowed to relax.\nENMAX=600 #cutoff\n#ISMEAR =-5 #BZ integration method (Bloechl corrections).\n#ISYM = 0\n#NEB\nIMAGES= 7 \nSPRING = -5\nISMEAR = 1 #BZ integration method (for relaxation runs).\nSIGMA = 0.2 #smearing width (keep T*S < 1meV/atom). \n#POTIM=0.5 ! Effects FT grid\n#ICHARG=11\n#RWIGS= 0.74 0.7 0.4 1.\n#LMAXMIX = 4\n#LDAU = .TRUE.# Switches on the L(S)DA+U.\n#LDAUTYPE =2#1|2|4 Type of L(S)DA+U (Default: LDAUTYPE = 2)\n#LDAUL =2 2 2 2 # quantum number for which the on site interaction is added\n(-1: no on site terms added, 1: p, 2: d, 3: f, Default: LDAUL = 2)\n#LDAUU =0 5 0 0 # Effective on site Coulomb interaction parameter\n#LDAUJ =0 1 0 0 # Effective on site Exchange interaction parameter\n#LDAUPRINT =1# 0|1|2 Controls verbosity of the L(S)DA+U module\n(0: silent, 1: Write occupancy matrix to OUTCAR, 2: idem 1., plus potential matrix dumped to stdout, Default: LDAUP\nRINT = 0)\n#NUPDOWN=6 \n", "kpoints": "ramsdellita\n 0\nMonkhorst-Pack \n 1 1 1\n 0 0 0\n\n", "potcars": ["PAW_PBE V_pv 07Sep2000", "PAW_PBE P 17Jan2003", "PAW_PBE O 08Apr2002", "PAW_PBE Ca_sv 06Sep2000"]}, "hash": "12539060540060602866165449464191887647883537819830917687780708982539735062502292221350658152149251697329648344124183031165893925521657746095666222325289623", "id": "MD_1253906054006060286616544"}
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PO_1001666374678492952828316
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| 2025-04-16T20:34:36
|
DS_s00e64z80ujy_0
| 1
|
VASP
|
DFT-PBE
| -1,314.184897
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[
true,
true,
true
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Ca15Mn16O112P32
|
Ca15Mn16O112P32
|
A112B32C16D15
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[
"Ca",
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"O",
"P"
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[
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data/MD/6690/MD_8758638425512301719076690.json
| null | null | null |
{"input": {"incar": "System = PNMA licopo4 \n\nISPIND = 2 #makes spin-polarized calc. possible\nISPIN = 2 #does spin-polarized calc.\n#ISPIN = 1 #does non-spin-polarized calc.\nMAGMOM= 15*1 16*3 32*1 112*1 #initial mag. mom. of each atom.\nPREC =medium #cutoff + wrap around errors.\nIBRION= 1 #conj. grad. relaxation.\nNSW=151#numberof ionic steps taken in minimization. Make it odd.\nISIF= 0 #whether stress tensor is calculated, what is allowed to relax.\nENMAX=600 #cutoff\n#ISMEAR =-5 #BZ integration method (Bloechl corrections).\n#ISYM = 0\n#NEB\nLCLIMB= TRUE\nIMAGES= 1 \nSPRING = -5\nISMEAR = 1 #BZ integration method (for relaxation runs).\nSIGMA = 0.2 #smearing width (keep T*S < 1meV/atom). \n#POTIM=0.5 ! Effects FT grid\n#ICHARG=11\n#RWIGS= 0.74 0.7 0.4 1.\n#LMAXMIX = 4\n#LDAU = .TRUE.# Switches on the L(S)DA+U.\n#LDAUTYPE =2#1|2|4 Type of L(S)DA+U (Default: LDAUTYPE = 2)\n#LDAUL =2 2 2 2 # quantum number for which the on site interaction is added\n(-1: no on site terms added, 1: p, 2: d, 3: f, Default: LDAUL = 2)\n#LDAUU =0 5 0 0 # Effective on site Coulomb interaction parameter\n#LDAUJ =0 1 0 0 # Effective on site Exchange interaction parameter\n#LDAUPRINT =1# 0|1|2 Controls verbosity of the L(S)DA+U module\n(0: silent, 1: Write occupancy matrix to OUTCAR, 2: idem 1., plus potential matrix dumped to stdout, Default: LDAUP\nRINT = 0)\n#NUPDOWN=6 \n", "kpoints": "ramsdellita\n 0\nMonkhorst-Pack \n 1 1 1\n 0 0 0\n\n", "potcars": ["PAW_PBE P 17Jan2003", "PAW_PBE O 08Apr2002", "PAW_PBE Mn 06Sep2000", "PAW_PBE Ca_sv 06Sep2000"]}, "hash": "8758638425512301719076690788617493428315510037884946008365327704995268768630787793857159608075718029197673155487499998645969788406575758821608899837777863", "id": "MD_8758638425512301719076690"}
|
PO_1001642226702871235273865
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| 2025-04-16T16:52:33
|
DS_s00e64z80ujy_0
| 1
|
VASP
|
DFT-PBE
| -460.168983
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data/MD/7503/MD_1067510680696902397837503.json
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{"input": {"incar": "System = PNMA licopo4 \n\nISPIND = 2 #makes spin-polarized calc. possible\nISPIN = 2 #does spin-polarized calc.\n#ISPIN = 1 #does non-spin-polarized calc.\nMAGMOM= 17*1 18*3 18*1 18*1 #initial mag. mom. of each atom.\nPREC =accurate #cutoff + wrap around errors.\nIBRION= 2 #conj. grad. relaxation.\nNSW=150#numberof ionic steps taken in minimization. Make it odd.\nISIF= 3 #whether stress tensor is calculated, what is allowed to relax.\nENMAX=600 #cutoff\n#ISMEAR =-5 #BZ integration method (Bloechl corrections).\n#ISYM=0\nISMEAR = 1 #BZ integration method (for relaxation runs).\nSIGMA = 0.2 #smearing width (keep T*S < 1meV/atom). \n#POTIM=1 #Effects FT grid\n#ICHARG=11\n#RWIGS= 0.74 0.7 0.4 1.\n#LORBIT =11\n#NEDOS= 602\n#LMAXMIX = 4\n#LDAU = .TRUE.# Switches on the L(S)DA+U.\n#LDAUTYPE =2#1|2|4 Type of L(S)DA+U (Default: LDAUTYPE = 2)\n#LDAUL =2 2 2 2 # quantum number for which the on site interaction is added\n(-1: no on site terms added, 1: p, 2: d, 3: f, Default: LDAUL = 2)\n#LDAUU = 0 6 0 0# Effective on site Coulomb interaction parameter\n#LDAUJ = 0 1 0 0# Effective on site Exchange interaction parameter\n#LDAUPRINT =1# 0|1|2 Controls verbosity of the L(S)DA+U module\n(0: silent, 1: Write occupancy matrix to OUTCAR, 2: idem 1., plus potential matrix dumped to stdout, Default: LDAUP\nRINT = 0)\n#NUPDOWN=6 \n", "kpoints": "ramsdellita\n 0\nMonkhorst-Pack \n 1 1 1 \n 0 0 0\n\n", "potcars": ["PAW_PBE S 17Jan2003", "PAW_PBE Fe_pv 06Sep2000", "PAW_PBE O 08Apr2002", "PAW_PBE Ca_sv 06Sep2000"]}, "hash": "1067510680696902397837503368821776977671126221940125833020830319865936452035609640727357447535093848786783313995628783677746111620087288078993621191800035", "id": "MD_1067510680696902397837503"}
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PO_1001773579813420843232883
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DS_s00e64z80ujy_0
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VASP
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DFT-PBE
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DS_s00e64z80ujy_0
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data/MD/2352/MD_9851730206196000341352352.json
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PO_1002089544045891096663288
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| 2025-04-16T21:27:46
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DS_s00e64z80ujy_0
| 1
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VASP
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DFT-PBE
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data/MD/9055/MD_7401744698927438614739055.json
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{"input": {"incar": "System = PNMA licopo4 \n\nISPIND = 2 #makes spin-polarized calc. possible\nISPIN = 2 #does spin-polarized calc.\n#ISPIN = 1 #does non-spin-polarized calc.\nMAGMOM= 3*1 8*3 16*1 56*1 #initial mag. mom. of each atom.\nPREC =med #cutoff + wrap around errors.\nIBRION= 1 #conj. grad. relaxation.\nNSW=150#numberof ionic steps taken in minimization. Make it odd.\nISIF= 0 #whether stress tensor is calculated, what is allowed to relax.\nENMAX=600 #cutoff\n#ISMEAR =-5 #BZ integration method (Bloechl corrections).\n#ISYM = 0\n#NEB\nIMAGES= 9 \nSPRING = -5\nISMEAR = 1 #BZ integration method (for relaxation runs).\nSIGMA = 0.2 #smearing width (keep T*S < 1meV/atom). \n#POTIM=0.5 ! Effects FT grid\n#ICHARG=11\n#RWIGS= 0.74 0.7 0.4 1.\n#LMAXMIX = 4\n#LDAU = .TRUE.# Switches on the L(S)DA+U.\n#LDAUTYPE =2#1|2|4 Type of L(S)DA+U (Default: LDAUTYPE = 2)\n#LDAUL =2 2 2 2 # quantum number for which the on site interaction is added\n(-1: no on site terms added, 1: p, 2: d, 3: f, Default: LDAUL = 2)\n#LDAUU =0 5 0 0 # Effective on site Coulomb interaction parameter\n#LDAUJ =0 1 0 0 # Effective on site Exchange interaction parameter\n#LDAUPRINT =1# 0|1|2 Controls verbosity of the L(S)DA+U module\n(0: silent, 1: Write occupancy matrix to OUTCAR, 2: idem 1., plus potential matrix dumped to stdout, Default: LDAUP\nRINT = 0)\n#NUPDOWN=6 \n", "kpoints": "ramsdellita\n 0\nMonkhorst-Pack \n 1 1 1\n 0 0 0\n\n", "potcars": ["PAW_PBE V_pv 07Sep2000", "PAW_PBE P 17Jan2003", "PAW_PBE O 08Apr2002", "PAW_PBE Ca_sv 06Sep2000"]}, "hash": "7401744698927438614739055750488522312421406757644746709536058758193231937808889984842687225791663796216777678155260072026842053865320650435223324853232409", "id": "MD_7401744698927438614739055"}
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PO_1002000244822960102779628
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DS_s00e64z80ujy_0
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VASP
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data/MD/0535/MD_8989051273380512308620535.json
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{"input": {"incar": "System = PNMA licopo4 \n\nISPIND = 2 #makes spin-polarized calc. possible\nISPIN = 2 #does spin-polarized calc.\n#ISPIN = 1 #does non-spin-polarized calc.\nMAGMOM= 3*1 8*3 16*1 56*1 #initial mag. mom. of each atom.\nPREC = accurate #cutoff + wrap around errors.\nIBRION= 2 #conj. grad. relaxation.\nNSW=150#numberof ionic steps taken in minimization. Make it odd.\nISIF= 3 #whether stress tensor is calculated, what is allowed to relax.\nENMAX=600 #cutoff\n#ISMEAR =-5 #BZ integration method (Bloechl corrections).\n#ISYM=0\nISMEAR = 1 #BZ integration method (for relaxation runs).\nSIGMA = 0.2 #smearing width (keep T*S < 1meV/atom). \n#POTIM=1 #Effects FT grid\n#ICHARG=11\n#RWIGS= 0.74 0.7 0.4 1.\n#LORBIT =11\n#NEDOS= 602\n#LMAXMIX = 4\n#LDAU = .TRUE.# Switches on the L(S)DA+U.\n#LDAUTYPE =2#1|2|4 Type of L(S)DA+U (Default: LDAUTYPE = 2)\n#LDAUL =2 2 2 # quantum number for which the on site interaction is added\n(-1: no on site terms added, 1: p, 2: d, 3: f, Default: LDAUL = 2)\n#LDAUU = 0 4 0# Effective on site Coulomb interaction parameter\n#LDAUJ = 0 1 0# Effective on site Exchange interaction parameter\n#LDAUPRINT =1# 0|1|2 Controls verbosity of the L(S)DA+U module\n(0: silent, 1: Write occupancy matrix to OUTCAR, 2: idem 1., plus potential matrix dumped to stdout, Default: LDAUP\nRINT = 0)\n#NUPDOWN=6 \n", "kpoints": "ramsdellita\n 0\nMonkhorst-Pack \n 1 1 1\n 0 0 0\n\n", "potcars": ["PAW_PBE V_pv 07Sep2000", "PAW_PBE P 17Jan2003", "PAW_PBE O 08Apr2002", "PAW_PBE Ca_sv 06Sep2000"]}, "hash": "8989051273380512308620535956802372647797374300333677904971683602150697537062034114924674856554268174464309552626289006312313858678646001000746119789496671", "id": "MD_8989051273380512308620535"}
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PO_1002037028387131896844059
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DS_s00e64z80ujy_0
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VASP
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DFT-PBE
| -779.210059
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data/MD/4969/MD_2010617115600160743484969.json
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{"input": {"incar": "System = PNMA licopo4 \n\nISPIND = 2 #makes spin-polarized calc. possible\nISPIN = 2 #does spin-polarized calc.\n#ISPIN = 1 #does non-spin-polarized calc.\nMAGMOM= 1*1 16*3 16*1 80*1 #initial mag. mom. of each atom.\nPREC = accurate #cutoff + wrap around errors.\nIBRION= 1 #conj. grad. relaxation.\nNSW=150#numberof ionic steps taken in minimization. Make it odd.\nISIF= 0 #whether stress tensor is calculated, what is allowed to relax.\nENMAX=600 #cutoff\n#ISMEAR =-5 #BZ integration method (Bloechl corrections).\n#ISYM=0\nISMEAR = 0 #BZ integration method (for relaxation runs).\nSIGMA = 0.05 #smearing width (keep T*S < 1meV/atom). \nIMAGES =3 \nSPRING = -5\nLCLIMB = TRUE\nGGA = MK\nPARAM1 = 0.1234\nPARAM2 = 1.0000\nLUSE_VDW = .TRUE.\nAGGAC = 0.0000\nLASPH = TRUE\n#POTIM=1 #Effects FT grid\n#ICHARG=11\n#RWIGS= 0.74 0.7 0.4 1.\n#LORBIT =11\n#NEDOS= 602\n#LMAXMIX = 4\n#LDAU = .TRUE.# Switches on the L(S)DA+U.\n#LDAUTYPE =2#1|2|4 Type of L(S)DA+U (Default: LDAUTYPE = 2)\n#LDAUL =2 2 2 # quantum number for which the on site interaction is added\n(-1: no on site terms added, 1: p, 2: d, 3: f, Default: LDAUL = 2)\n#LDAUU = 0 4 0# Effective on site Coulomb interaction parameter\n#LDAUJ = 0 1 0# Effective on site Exchange interaction parameter\n#LDAUPRINT =1# 0|1|2 Controls verbosity of the L(S)DA+U module\n(0: silent, 1: Write occupancy matrix to OUTCAR, 2: idem 1., plus potential matrix dumped to stdout, Default: LDAUP\nRINT = 0)\n#NUPDOWN=6 \n", "kpoints": "ramsdellita\n 0\nMonkhorst-Pack \n 1 1 1\n 0 0 0\n\n", "potcars": ["PAW_PBE V_pv 07Sep2000", "PAW_PBE P 17Jan2003", "PAW_PBE O 08Apr2002", "PAW_PBE Ca_sv 06Sep2000"]}, "hash": "2010617115600160743484969106541187871984066240301153579970649690994014082854315614966106987455743393249887010319233986541627213019791534751585784127550435", "id": "MD_2010617115600160743484969"}
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DS_s00e64z80ujy_0
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Ca47Mn16O48
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Ca47Mn16O48
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A48B47C16
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[
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data/MD/9899/MD_6344683507399368696039899.json
| null | null | null |
{"input": {"incar": "System = NEB_12\n\nISPIND = 2 #makes spin-polarized calc. possible\nISPIN = 2 #does spin-polarized calc.\n#ISPIN = 1 #does non-spin-polarized calc.\nMAGMOM= 47*1 16*3 48*1 #initial mag. mom. of each atom.\nPREC =medium #cutoff + wrap around errors.\nIBRION= 1 #conj. grad. relaxation.\nNSW=151#numberof ionic steps taken in minimization. Make it odd.\nISIF= 0 #whether stress tensor is calculated, what is allowed to relax.\nENMAX=600 #cutoff\n#ISMEAR =-5 #BZ integration method (Bloechl corrections).\n#ISYM = 0\n#NEB\nIMAGES=3\nSPRING = -5\nISMEAR = 1 #BZ integration method (for relaxation runs).\n#SIGMA = 0.2 #smearing width (keep T*S < 1meV/atom). \n#POTIM=0.5 ! Effects FT grid\n#ICHARG=11\n#RWIGS= 0.74 0.7 0.4 1.\n#LMAXMIX = 4\n#LDAU = .TRUE.# Switches on the L(S)DA+U.\n#LDAUTYPE =2#1|2|4 Type of L(S)DA+U (Default: LDAUTYPE = 2)\n#LDAUL =2 2 2 2 # quantum number for which the on site interaction is added\n(-1: no on site terms added, 1: p, 2: d, 3: f, Default: LDAUL = 2)\n#LDAUU =0 5 0 0 # Effective on site Coulomb interaction parameter\n#LDAUJ =0 1 0 0 # Effective on site Exchange interaction parameter\n#LDAUPRINT =1# 0|1|2 Controls verbosity of the L(S)DA+U module\n(0: silent, 1: Write occupancy matrix to OUTCAR, 2: idem 1., plus potential matrix dumped to stdout, Default: LDAUP\nRINT = 0)\n#NUPDOWN=6 \n", "kpoints": "ramsdellita\n 0\nMonkhorst-Pack\n 1 1 1 \n 0 0 0\n\n", "potcars": ["PAW_PBE N 08Apr2002", "PAW_PBE Mn 06Sep2000", "PAW_PBE Ca_sv 06Sep2000"]}, "hash": "634468350739936869603989951972672352342396719999553646562015336074315485026993280464794176607961774745121046897921804919487956053801744315521953169346704", "id": "MD_6344683507399368696039899"}
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PO_1002275310492512160499895
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| 2025-04-16T15:43:44
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DS_s00e64z80ujy_0
| 1
|
VASP
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DFT-PBE
| -459.285506
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Ca17Fe18O18S18
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Ca17Fe18O18S18
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A18B18C18D17
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0,
0
] |
[
"ICSD_cloud__cafeso__NEB__02_72"
] | null |
data/MD/2352/MD_9851730206196000341352352.json
| null | null | null |
{"input": {"incar": "System = PNMA licopo4 \n\nISPIND = 2 #makes spin-polarized calc. possible\nISPIN = 2 #does spin-polarized calc.\n#ISPIN = 1 #does non-spin-polarized calc.\nMAGMOM= 17*1 18*3 18*1 18*1 #initial mag. mom. of each atom.\nPREC =medium #cutoff + wrap around errors.\nIBRION= 1 #conj. grad. relaxation.\nNSW=151#numberof ionic steps taken in minimization. Make it odd.\nISIF= 0 #whether stress tensor is calculated, what is allowed to relax.\nENMAX=600 #cutoff\n#ISMEAR =-5 #BZ integration method (Bloechl corrections).\n#ISYM = 0\n#NEB\n#LCLIMB= TRUE\nIMAGES= 5 \nSPRING = -5\nISMEAR = 1 #BZ integration method (for relaxation runs).\nSIGMA = 0.2 #smearing width (keep T*S < 1meV/atom). \n#POTIM=0.5 ! Effects FT grid\n#ICHARG=11\n#RWIGS= 0.74 0.7 0.4 1.\n#LMAXMIX = 4\n#LDAU = .TRUE.# Switches on the L(S)DA+U.\n#LDAUTYPE =2#1|2|4 Type of L(S)DA+U (Default: LDAUTYPE = 2)\n#LDAUL =2 2 2 2 # quantum number for which the on site interaction is added\n(-1: no on site terms added, 1: p, 2: d, 3: f, Default: LDAUL = 2)\n#LDAUU =0 5 0 0 # Effective on site Coulomb interaction parameter\n#LDAUJ =0 1 0 0 # Effective on site Exchange interaction parameter\n#LDAUPRINT =1# 0|1|2 Controls verbosity of the L(S)DA+U module\n(0: silent, 1: Write occupancy matrix to OUTCAR, 2: idem 1., plus potential matrix dumped to stdout, Default: LDAUP\nRINT = 0)\n#NUPDOWN=6 \n", "kpoints": "ramsdellita\n 0\nMonkhorst-Pack \n 1 1 1 \n 0 0 0\n\n", "potcars": ["PAW_PBE S 17Jan2003", "PAW_PBE Fe_pv 06Sep2000", "PAW_PBE O 08Apr2002", "PAW_PBE Ca_sv 06Sep2000"]}, "hash": "985173020619600034135235212219113535328073440912363201704576055707795408185797935897125322119305583148393717496420671021699866973109079947124070440676352", "id": "MD_9851730206196000341352352"}
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Cite this dataset
Dompablo, M. E. A., and Casals, J. L. cathode materials for rechargeable Ca batteries CM2021. ColabFit, 2023. https://doi.org/10.60732/49ecd7c5
Cite this dataset
Dompablo, M. E. A., and Casals, J. L. cathode materials for rechargeable Ca batteries CM2021. ColabFit, 2023. https://doi.org/10.60732/49ecd7c5This dataset has been curated and formatted for the ColabFit Exchange
This dataset is also available on the ColabFit Exchange:
https://materials.colabfit.org/id/DS_s00e64z80ujy_0
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Dataset Name
cathode materials for rechargeable Ca batteries CM2021
Description
Data from the publication "Enlisting Potential Cathode Materials for Rechargeable Ca Batteries". The development of rechargeable batteries based on a Ca metal anode demands the identification of suitable cathode materials. This work investigates the potential application of a variety of compounds, which are selected from the In-organic Crystal Structural Database (ICSD) considering 3d-transition metal oxysulphides, pyrophosphates, silicates, nitrides, and phosphates with a maximum of four different chemical elements in their composition. Cathode perfor-mance of CaFeSO, CaCoSO, CaNiN, Ca3MnN3, Ca2Fe(Si2O7), CaM(P2O7) (M = V, Cr, Mn, Fe, Co), CaV2(P2O7)2, Ca(VO)2(PO4)2 and α-VOPO4 is evaluated throughout the calculation of operation voltages, volume changes associated to the redox reaction and mobility of Ca2+ ions. Some materials exhibit attractive specific capacities and intercalation voltages combined with energy barriers for Ca migration around 1 eV (CaFeSO, Ca2FeSi2O7 and CaV2(P2O7)2). Based on the DFT results, αI-VOPO4 is identified as a potential Ca-cathode with a maximum theoretical specific capacity of 312 mAh/g, an average intercalation voltage of 2.8 V and calculated energy barriers for Ca migration below 0.65 eV (GGA functional).
Dataset authors
M. Elena Arroyo-de Dompablo, Jose Luis Casals
Publication
http://doi.org/10.1038/s41598-019-46002-4
Original data link
https://doi.org/10.24435/materialscloud:3n-e8
License
CC-BY-4.0
Number of unique molecular configurations
10839
Number of atoms
1034708
Elements included
Ca, Co, Fe, Mn, N, Ni, O, P, S, Si, V
Properties included
energy, atomic forces, cauchy stress
Usage
ds.parquet: Aggregated dataset information.co/directory: Configuration rows each include a structure, calculated properties, and metadata.cs/directory : Configuration sets are subsets of configurations grouped by some common characteristic. Ifcs/does not exist, no configurations sets have been defined for this dataset.cs_co_map/directory : The mapping of configurations to configuration sets (if defined).
ColabFit Exchange documentation includes descriptions of content and example code for parsing parquet files:
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