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_1001620659972344901321016
|
10016206599723449013210162299847868389771860349236911858019406304332047476817030723894371846682601280927229393158244366445385987668986072724316936300184932
| 2025-04-16T21:27:46
|
DS_r2r8k3fyb6ny_0
| 1
|
VASP
|
DFT-PBE
| null |
[] |
[] | null | null | null | 0.854
| null | null | null | null | null |
CO_9681850008862253291431424
|
9681850008862253291431424913538303638556847926627007566450800597637507949722961019630901217736386609958280873065698327152402225251033679406310268122747752
|
4866986042617718546137236263631828176870084694729737569786302391105988165703996873875112395857486937512038525424165677910372200663181089367425101543431806
|
[
[
7.3335941,
0,
0
],
[
3.666797048198868,
6.351077580247967,
0
],
[
3.666796001801109,
2.117026061462075,
5.987853936033684
]
] |
[
[
7.333593574999989,
4.234051820855021,
2.993926968016842
],
[
1.8333980009005546,
1.0585130307310375,
2.993926968016842
],
[
5.500195050900555,
1.0585130307310375,
2.993926968016842
],
[
5.500195574099434,
3.1755387901239835,
0
],
[
1.833398524099434,
3.1755387901239835,
0
],
[
3.6667965249999885,
4.234051820855021,
2.993926968016842
],
[
3.66679705,
0,
0
],
[
11.000390362499983,
6.3510777312825315,
4.490890452025263
],
[
3.6667967874999947,
2.1170259104275106,
1.496963484008421
],
[
0,
0,
0
]
] |
[
true,
true,
true
] |
CsGa6Hf2Ta
|
CsGa6Hf2Ta
|
A6B2CD
|
[
"Cs",
"Ga",
"Hf",
"Ta"
] |
[
0.1,
0.6,
0.2,
0.1
] |
[
55,
31,
31,
31,
31,
31,
31,
72,
72,
73
] | 10
| 4
| 0
|
[
0,
0,
0
] |
[
"carolina_materials_198867"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/9377/MD_8795693887837410453339377.json
| null |
{"_cell_formula_units_Z": "1", "_cell_volume": "278.89163286", "_chemical_formula_structural": "CsHf2TaGa6", "_chemical_formula_sum": "'Cs1 Hf2 Ta1 Ga6'", "_symmetry_Int_Tables_number": "225", "_symmetry_space_group_name_H-M": "Fm-3m", "formula_pretty": "'Cs1Hf2Ta1Ga6'", "symmetry_dict": {"1": "'x, y, z'", "10": "'-y, -x, x+y+z'", "11": "'-x, -z, -y'", "12": "'x, z, y'", "13": "'z, -x-y-z, x'", "14": "'-z, x+y+z, -x'", "15": "'x+y+z, -y, -z'", "16": "'-x-y-z, y, z'", "17": "'y, z, x'", "18": "'-y, -z, -x'", "19": "'-x, x+y+z, -z'", "2": "'-x, -y, -z'", "20": "'x, -x-y-z, z'", "21": "'z, y, -x-y-z'", "22": "'-z, -y, x+y+z'", "23": "'x+y+z, -x, -y'", "24": "'-x-y-z, x, y'", "25": "'x, -x-y-z, y'", "26": "'-x, x+y+z, -y'", "27": "'-z, -y, -x'", "28": "'z, y, x'", "29": "'-x-y-z, x, z'", "3": "'-z, -x, x+y+z'", "30": "'x+y+z, -x, -z'", "31": "'-y, -z, x+y+z'", "32": "'y, z, -x-y-z'", "33": "'z, x, y'", "34": "'-z, -x, -y'", "35": "'x+y+z, -z, -x'", "36": "'-x-y-z, z, x'", "37": "'y, -x-y-z, z'", "38": "'-y, x+y+z, -z'", "39": "'-x, -y, x+y+z'", "4": "'z, x, -x-y-z'", "40": "'x, y, -x-y-z'", "41": "'-x-y-z, y, x'", "42": "'x+y+z, -y, -x'", "43": "'-y, -x, -z'", "44": "'y, x, z'", "45": "'x, z, -x-y-z'", "46": "'-x, -z, x+y+z'", "47": "'-z, x+y+z, -y'", "48": "'z, -x-y-z, y'", "5": "'-x-y-z, z, y'", "6": "'x+y+z, -z, -y'", "7": "'-y, x+y+z, -x'", "8": "'y, -x-y-z, x'", "9": "'y, x, -x-y-z'"}, "hash": "879569388783741045333937702632799362941103261837021084084027832213617687361767271257135042512220705113194373504867981523766891304194756830349604401244303", "id": "MD_8795693887837410453339377"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1001671507038159502282558
|
10016715070381595022825585364825451584757217926404385281823599946220826481854564175393724030242410437267649728831176011088215354431267959163402515289024837
| 2025-04-16T15:43:08
|
DS_r2r8k3fyb6ny_0
| 1
|
VASP
|
DFT-PBE
| null |
[] |
[] | null | null | null | 0.549
| null | null | null | null | null |
CO_7379925447088291692651931
|
7379925447088291692651931410574612184125598266236757652186620123804425828847543655410707653349758956037471492826867899147310799232599265977406237051353826
|
1173658403663395353013510375077633387424554292951288389413810448225750965546274841223935022326520371356368315428046244794155849560280912339110880000011154
|
[
[
6.88900256,
0,
0
],
[
3.4445012800000008,
5.96605122369603,
0
],
[
3.4445012800000008,
1.9886837412320106,
5.624847036242351
]
] |
[
[
1.7222506400000004,
0.9943418706160053,
2.8124235181211756
],
[
5.16675192,
0.9943418706160053,
2.8124235181211756
],
[
5.16675192,
2.983025611848015,
0
],
[
1.7222506400000004,
2.983025611848015,
0
],
[
3.4445012800000008,
3.9773674824640204,
2.8124235181211756
],
[
3.44450128,
0,
0
],
[
6.889002560000001,
3.9773674824640204,
2.8124235181211756
],
[
0,
0,
0
],
[
10.33350384,
5.96605122369603,
4.218635277181764
],
[
3.4445012800000003,
1.9886837412320102,
1.4062117590605878
]
] |
[
true,
true,
true
] |
Ga6GeTeV2
|
Ga6GeTeV2
|
A6B2CD
|
[
"Ga",
"Ge",
"Te",
"V"
] |
[
0.6,
0.1,
0.1,
0.2
] |
[
31,
31,
31,
31,
31,
31,
32,
52,
23,
23
] | 10
| 4
| 0
|
[
0,
0,
0
] |
[
"carolina_materials_69540"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/2020/MD_4838355569219618583862020.json
| null |
{"_cell_formula_units_Z": "1", "_cell_volume": "231.18201315", "_chemical_formula_structural": "V2Ga6GeTe", "_chemical_formula_sum": "'V2 Ga6 Ge1 Te1'", "_symmetry_Int_Tables_number": "225", "_symmetry_space_group_name_H-M": "Fm-3m", "formula_pretty": "'V2Ga6Ge1Te1'", "symmetry_dict": {"1": "'x, y, z'", "10": "'-y, -x, x+y+z'", "11": "'-x, -z, -y'", "12": "'x, z, y'", "13": "'z, -x-y-z, x'", "14": "'-z, x+y+z, -x'", "15": "'x+y+z, -y, -z'", "16": "'-x-y-z, y, z'", "17": "'y, z, x'", "18": "'-y, -z, -x'", "19": "'-x, x+y+z, -z'", "2": "'-x, -y, -z'", "20": "'x, -x-y-z, z'", "21": "'z, y, -x-y-z'", "22": "'-z, -y, x+y+z'", "23": "'x+y+z, -x, -y'", "24": "'-x-y-z, x, y'", "25": "'x, -x-y-z, y'", "26": "'-x, x+y+z, -y'", "27": "'-z, -y, -x'", "28": "'z, y, x'", "29": "'-x-y-z, x, z'", "3": "'-z, -x, x+y+z'", "30": "'x+y+z, -x, -z'", "31": "'-y, -z, x+y+z'", "32": "'y, z, -x-y-z'", "33": "'z, x, y'", "34": "'-z, -x, -y'", "35": "'x+y+z, -z, -x'", "36": "'-x-y-z, z, x'", "37": "'y, -x-y-z, z'", "38": "'-y, x+y+z, -z'", "39": "'-x, -y, x+y+z'", "4": "'z, x, -x-y-z'", "40": "'x, y, -x-y-z'", "41": "'-x-y-z, y, x'", "42": "'x+y+z, -y, -x'", "43": "'-y, -x, -z'", "44": "'y, x, z'", "45": "'x, z, -x-y-z'", "46": "'-x, -z, x+y+z'", "47": "'-z, x+y+z, -y'", "48": "'z, -x-y-z, y'", "5": "'-x-y-z, z, y'", "6": "'x+y+z, -z, -y'", "7": "'-y, x+y+z, -x'", "8": "'y, -x-y-z, x'", "9": "'y, x, -x-y-z'"}, "hash": "4838355569219618583862020432711224789779622726194675687803781820098546085842782666605541218713838495912838273005617421768574129661435631609281650328157639", "id": "MD_4838355569219618583862020"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1001671886667791257225413
|
10016718866677912572254132292113780214619746472482061331254559256108430465609931892820838921517793439793357834470150366933181917314239160478867632896637395
| 2025-04-16T18:29:07
|
DS_r2r8k3fyb6ny_0
| 1
|
VASP
|
DFT-PBE
| null |
[] |
[] | null | null | null | -1.324
| null | null | null | null | null |
CO_4030164381558189396003728
|
4030164381558189396003728309108220958351386601284877979278290641311724791000998098391137662020178550537658069715626227918847205992131172645028721035495687
|
2557860524373813803291569232457950340717732741715984786216024167260085827289214854665917104682558278742787869221404258067859990204095861505176894846145084
|
[
[
5.77293393,
0,
0
],
[
2.8864669650000003,
4.999507437749135,
0
],
[
2.8864669650000003,
1.6665024792497123,
4.71358081576666
]
] |
[
[
8.659400895000001,
4.999507437749136,
3.535185611824995
],
[
2.8864669650000003,
1.6665024792497118,
1.178395203941665
],
[
5.772933930000001,
5.056629743269783,
3.5755771814156545
],
[
5.77293393,
1.6093801737290645,
1.1380036343510054
],
[
7.265636780203617,
4.194817350884604,
1.1380036343510054
],
[
4.280231079796383,
2.471192566114244,
3.5755771814156545
],
[
7.265636780203617,
2.471192566114244,
3.5755771814156545
],
[
4.280231079796383,
4.194817350884604,
1.1380036343510054
],
[
0,
0,
0
],
[
5.772933930000001,
3.3330049584994237,
2.35679040788333
]
] |
[
true,
true,
true
] |
Br2F6GaN
|
Br2F6GaN
|
A6B2CD
|
[
"Br",
"F",
"Ga",
"N"
] |
[
0.2,
0.6,
0.1,
0.1
] |
[
35,
35,
9,
9,
9,
9,
9,
9,
31,
7
] | 10
| 4
| 0
|
[
0,
0,
0
] |
[
"carolina_materials_16055"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/6850/MD_9028156750331646274376850.json
| null |
{"_cell_formula_units_Z": "1", "_cell_volume": "136.04254977", "_chemical_formula_structural": "GaBr2NF6", "_chemical_formula_sum": "'Ga1 Br2 N1 F6'", "_symmetry_Int_Tables_number": "225", "_symmetry_space_group_name_H-M": "Fm-3m", "formula_pretty": "'Ga1Br2N1F6'", "symmetry_dict": {"1": "'x, y, z'", "10": "'-y, -x, x+y+z'", "11": "'-x, -z, -y'", "12": "'x, z, y'", "13": "'z, -x-y-z, x'", "14": "'-z, x+y+z, -x'", "15": "'x+y+z, -y, -z'", "16": "'-x-y-z, y, z'", "17": "'y, z, x'", "18": "'-y, -z, -x'", "19": "'-x, x+y+z, -z'", "2": "'-x, -y, -z'", "20": "'x, -x-y-z, z'", "21": "'z, y, -x-y-z'", "22": "'-z, -y, x+y+z'", "23": "'x+y+z, -x, -y'", "24": "'-x-y-z, x, y'", "25": "'x, -x-y-z, y'", "26": "'-x, x+y+z, -y'", "27": "'-z, -y, -x'", "28": "'z, y, x'", "29": "'-x-y-z, x, z'", "3": "'-z, -x, x+y+z'", "30": "'x+y+z, -x, -z'", "31": "'-y, -z, x+y+z'", "32": "'y, z, -x-y-z'", "33": "'z, x, y'", "34": "'-z, -x, -y'", "35": "'x+y+z, -z, -x'", "36": "'-x-y-z, z, x'", "37": "'y, -x-y-z, z'", "38": "'-y, x+y+z, -z'", "39": "'-x, -y, x+y+z'", "4": "'z, x, -x-y-z'", "40": "'x, y, -x-y-z'", "41": "'-x-y-z, y, x'", "42": "'x+y+z, -y, -x'", "43": "'-y, -x, -z'", "44": "'y, x, z'", "45": "'x, z, -x-y-z'", "46": "'-x, -z, x+y+z'", "47": "'-z, x+y+z, -y'", "48": "'z, -x-y-z, y'", "5": "'-x-y-z, z, y'", "6": "'x+y+z, -z, -y'", "7": "'-y, x+y+z, -x'", "8": "'y, -x-y-z, x'", "9": "'y, x, -x-y-z'"}, "hash": "9028156750331646274376850023006855603085324977990753554924921158573497797688396425337974426658514702473960044631235771166524718604927638298392548250007540", "id": "MD_9028156750331646274376850"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1001615725651522462163185
|
10016157256515224621631851360996415267937340621509855046543534074329898495085887743007986452119991344157350567777243440938297732247415084572146111329979174
| 2025-04-16T21:44:51
|
DS_r2r8k3fyb6ny_0
| 1
|
VASP
|
DFT-PBE
| null |
[] |
[] | null | null | null | -1.702
| null | null | null | null | null |
CO_5387433125928967253352429
|
5387433125928967253352429931802203031052203427451262209977606892168352702549717027900112140880020859723741360124840628666049756748150975773670942051584547
|
7848048415530142845399008201516149079964659429640341088383361925083961116371050700572109194589673384153332586105425223644211265956199814573996861601269939
|
[
[
7.22350384,
0,
0
],
[
3.611751920000001,
6.255737829774442,
0
],
[
3.611751920000001,
2.085245943258148,
5.897966187678299
]
] |
[
[
7.223503840000001,
4.170491886516295,
2.9489830938391495
],
[
7.223503840000002,
6.297664118348942,
4.453121003719737
],
[
7.223503840000001,
2.043319654683648,
1.4448451839585623
],
[
9.065689030991916,
5.234078002432619,
1.4448451839585623
],
[
5.3813186490080875,
3.106905770599972,
4.453121003719737
],
[
9.065689030991916,
3.106905770599972,
4.453121003719737
],
[
5.3813186490080875,
5.234078002432619,
1.4448451839585623
],
[
0,
0,
0
],
[
10.835255760000003,
6.255737829774442,
4.423474640758724
],
[
3.6117519200000006,
2.0852459432581476,
1.4744915469195747
]
] |
[
true,
true,
true
] |
AuCl6PdSr2
|
AuCl6PdSr2
|
A6B2CD
|
[
"Au",
"Cl",
"Pd",
"Sr"
] |
[
0.1,
0.6,
0.1,
0.2
] |
[
79,
17,
17,
17,
17,
17,
17,
46,
38,
38
] | 10
| 4
| 0
|
[
0,
0,
0
] |
[
"carolina_materials_114040"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/4964/MD_6519458673535667576144964.json
| null |
{"_cell_formula_units_Z": "1", "_cell_volume": "266.51933827", "_chemical_formula_structural": "Sr2PdAuCl6", "_chemical_formula_sum": "'Sr2 Pd1 Au1 Cl6'", "_symmetry_Int_Tables_number": "225", "_symmetry_space_group_name_H-M": "Fm-3m", "formula_pretty": "'Sr2Pd1Au1Cl6'", "symmetry_dict": {"1": "'x, y, z'", "10": "'-y, -x, x+y+z'", "11": "'-x, -z, -y'", "12": "'x, z, y'", "13": "'z, -x-y-z, x'", "14": "'-z, x+y+z, -x'", "15": "'x+y+z, -y, -z'", "16": "'-x-y-z, y, z'", "17": "'y, z, x'", "18": "'-y, -z, -x'", "19": "'-x, x+y+z, -z'", "2": "'-x, -y, -z'", "20": "'x, -x-y-z, z'", "21": "'z, y, -x-y-z'", "22": "'-z, -y, x+y+z'", "23": "'x+y+z, -x, -y'", "24": "'-x-y-z, x, y'", "25": "'x, -x-y-z, y'", "26": "'-x, x+y+z, -y'", "27": "'-z, -y, -x'", "28": "'z, y, x'", "29": "'-x-y-z, x, z'", "3": "'-z, -x, x+y+z'", "30": "'x+y+z, -x, -z'", "31": "'-y, -z, x+y+z'", "32": "'y, z, -x-y-z'", "33": "'z, x, y'", "34": "'-z, -x, -y'", "35": "'x+y+z, -z, -x'", "36": "'-x-y-z, z, x'", "37": "'y, -x-y-z, z'", "38": "'-y, x+y+z, -z'", "39": "'-x, -y, x+y+z'", "4": "'z, x, -x-y-z'", "40": "'x, y, -x-y-z'", "41": "'-x-y-z, y, x'", "42": "'x+y+z, -y, -x'", "43": "'-y, -x, -z'", "44": "'y, x, z'", "45": "'x, z, -x-y-z'", "46": "'-x, -z, x+y+z'", "47": "'-z, x+y+z, -y'", "48": "'z, -x-y-z, y'", "5": "'-x-y-z, z, y'", "6": "'x+y+z, -z, -y'", "7": "'-y, x+y+z, -x'", "8": "'y, -x-y-z, x'", "9": "'y, x, -x-y-z'"}, "hash": "6519458673535667576144964777723708290857785504858020471585248585030195042638283751371197800213730370896960450443749262703060349612238672523481392829933985", "id": "MD_6519458673535667576144964"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1001686942415724275020182
|
10016869424157242750201824870973045415889791536666345914552131136665598533263027885824968885595233599478026897294448289846711342672039667627138744812031355
| 2025-04-16T15:43:19
|
DS_r2r8k3fyb6ny_0
| 1
|
VASP
|
DFT-PBE
| null |
[] |
[] | null | null | null | 0.893
| null | null | null | null | null |
CO_3561156211680777929830296
|
356115621168077792983029675874025964235632583222155121297743068311568304954954955891049414834464104394258344634862556298959900088294920937598961818423839
|
12805724018687151668261619312851644881937189732703968506916618782639685230962417201914054383174355405222289372956993324319233415008287042741622703636661731
|
[
[
7.72883122,
0,
0
],
[
3.864415610000001,
6.693364178082274,
0
],
[
3.864415610000001,
2.2311213926940923,
6.310564265697464
]
] |
[
[
0,
0,
0
],
[
7.728831220000002,
4.462242785388183,
3.155282132848732
],
[
1.9322078050000004,
1.1155606963470461,
3.155282132848732
],
[
5.796623415000001,
1.1155606963470461,
3.155282132848732
],
[
5.796623415000001,
3.346682089041137,
0
],
[
1.9322078050000004,
3.346682089041137,
0
],
[
3.864415610000001,
4.462242785388183,
3.155282132848732
],
[
3.86441561,
0,
0
],
[
11.593246830000002,
6.693364178082275,
4.732923199273098
],
[
3.864415610000001,
2.2311213926940914,
1.577641066424366
]
] |
[
true,
true,
true
] |
AlGaHg6Nb2
|
AlGaHg6Nb2
|
A6B2CD
|
[
"Al",
"Ga",
"Hg",
"Nb"
] |
[
0.1,
0.1,
0.6,
0.2
] |
[
13,
31,
80,
80,
80,
80,
80,
80,
41,
41
] | 10
| 4
| 0
|
[
0,
0,
0
] |
[
"carolina_materials_203152"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/8918/MD_2841474784332380065558918.json
| null |
{"_cell_formula_units_Z": "1", "_cell_volume": "326.45736578", "_chemical_formula_structural": "Nb2AlGaHg6", "_chemical_formula_sum": "'Nb2 Al1 Ga1 Hg6'", "_symmetry_Int_Tables_number": "225", "_symmetry_space_group_name_H-M": "Fm-3m", "formula_pretty": "'Nb2Al1Ga1Hg6'", "symmetry_dict": {"1": "'x, y, z'", "10": "'-y, -x, x+y+z'", "11": "'-x, -z, -y'", "12": "'x, z, y'", "13": "'z, -x-y-z, x'", "14": "'-z, x+y+z, -x'", "15": "'x+y+z, -y, -z'", "16": "'-x-y-z, y, z'", "17": "'y, z, x'", "18": "'-y, -z, -x'", "19": "'-x, x+y+z, -z'", "2": "'-x, -y, -z'", "20": "'x, -x-y-z, z'", "21": "'z, y, -x-y-z'", "22": "'-z, -y, x+y+z'", "23": "'x+y+z, -x, -y'", "24": "'-x-y-z, x, y'", "25": "'x, -x-y-z, y'", "26": "'-x, x+y+z, -y'", "27": "'-z, -y, -x'", "28": "'z, y, x'", "29": "'-x-y-z, x, z'", "3": "'-z, -x, x+y+z'", "30": "'x+y+z, -x, -z'", "31": "'-y, -z, x+y+z'", "32": "'y, z, -x-y-z'", "33": "'z, x, y'", "34": "'-z, -x, -y'", "35": "'x+y+z, -z, -x'", "36": "'-x-y-z, z, x'", "37": "'y, -x-y-z, z'", "38": "'-y, x+y+z, -z'", "39": "'-x, -y, x+y+z'", "4": "'z, x, -x-y-z'", "40": "'x, y, -x-y-z'", "41": "'-x-y-z, y, x'", "42": "'x+y+z, -y, -x'", "43": "'-y, -x, -z'", "44": "'y, x, z'", "45": "'x, z, -x-y-z'", "46": "'-x, -z, x+y+z'", "47": "'-z, x+y+z, -y'", "48": "'z, -x-y-z, y'", "5": "'-x-y-z, z, y'", "6": "'x+y+z, -z, -y'", "7": "'-y, x+y+z, -x'", "8": "'y, -x-y-z, x'", "9": "'y, x, -x-y-z'"}, "hash": "2841474784332380065558918888041829133957650352087783353435092166184927461300355940885467701103002639442329694849206453509676254937753505104278307792846618", "id": "MD_2841474784332380065558918"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1001697592740223371594224
|
10016975927402233715942240006277936519474122779929591494127565517667416274595449824452571125519376884238883914187760536180370766847630861139364669908961795
| 2025-04-16T16:06:08
|
DS_r2r8k3fyb6ny_0
| 1
|
VASP
|
DFT-PBE
| null |
[] |
[] | null | null | null | 0.566
| null | null | null | null | null |
CO_1030976391741747426373311
|
10309763917417474263733117650592410660782349951002068512143479874933047543915787149610234633272921624160819767427858003318581774623925160025632304316632430
|
12586434364254738660695554507250215852336624762049163409418255075700525540758355768999301025783091677110937622224593591841204586748366794119083496373412524
|
[
[
9.15171126,
0,
0
],
[
0,
9.15171126,
0
],
[
0,
0,
9.15171126
]
] |
[
[
4.57585563,
2.8559256627700718,
0
],
[
0,
1.7199299672299286,
0
],
[
1.7199299672299286,
0,
0
],
[
7.431781292770072,
0,
0
],
[
4.57585563,
0,
6.295785597229929
],
[
4.57585563,
0,
2.8559256627700718
],
[
4.57585563,
7.431781292770072,
4.57585563
],
[
0,
6.295785597229929,
4.57585563
],
[
1.7199299672299286,
4.57585563,
4.57585563
],
[
7.431781292770072,
4.57585563,
4.57585563
],
[
4.57585563,
4.57585563,
1.7199299672299286
],
[
4.57585563,
4.57585563,
7.431781292770072
],
[
0,
2.8559256627700718,
4.57585563
],
[
4.57585563,
1.7199299672299286,
4.57585563
],
[
6.295785597229929,
0,
4.57585563
],
[
2.8559256627700718,
0,
4.57585563
],
[
0,
0,
1.7199299672299286
],
[
0,
0,
7.431781292770072
],
[
0,
7.431781292770072,
0
],
[
4.57585563,
6.295785597229929,
0
],
[
6.295785597229929,
4.57585563,
0
],
[
2.8559256627700718,
4.57585563,
0
],
[
0,
4.57585563,
6.295785597229929
],
[
0,
4.57585563,
2.8559256627700718
],
[
2.287927815,
2.287927815,
2.287927815
],
[
2.287927815,
6.863783445000001,
6.863783445000001
],
[
6.863783445000001,
2.287927815,
6.863783445000001
],
[
6.863783445000001,
6.863783445000001,
2.287927815
],
[
4.57585563,
0,
0
],
[
4.57585563,
4.57585563,
4.57585563
],
[
0,
0,
4.57585563
],
[
0,
4.57585563,
0
],
[
4.427449466831363,
2.287927815,
6.863783445000001
],
[
2.287927815,
2.287927815,
4.724261793168638
],
[
0.14840616316863722,
2.287927815,
6.863783445000001
],
[
2.287927815,
2.287927815,
9.003305096831363
],
[
2.287927815,
4.427449466831363,
6.863783445000001
],
[
2.287927815,
0.14840616316863722,
6.863783445000001
],
[
4.427449466831363,
6.863783445000001,
2.287927815
],
[
2.287927815,
6.863783445000001,
0.14840616316863722
],
[
0.14840616316863722,
6.863783445000001,
2.287927815
],
[
2.287927815,
6.863783445000001,
4.427449466831363
],
[
2.287927815,
9.003305096831363,
2.287927815
],
[
2.287927815,
4.724261793168638,
2.287927815
],
[
9.003305096831363,
2.287927815,
2.287927815
],
[
6.863783445000001,
2.287927815,
0.14840616316863722
],
[
4.724261793168638,
2.287927815,
2.287927815
],
[
6.863783445000001,
2.287927815,
4.427449466831363
],
[
6.863783445000001,
4.427449466831363,
2.287927815
],
[
6.863783445000001,
0.14840616316863722,
2.287927815
],
[
9.003305096831363,
6.863783445000001,
6.863783445000001
],
[
6.863783445000001,
6.863783445000001,
4.724261793168638
],
[
4.724261793168638,
6.863783445000001,
6.863783445000001
],
[
6.863783445000001,
6.863783445000001,
9.003305096831363
],
[
6.863783445000001,
9.003305096831363,
6.863783445000001
],
[
6.863783445000001,
4.724261793168638,
6.863783445000001
]
] |
[
true,
true,
true
] |
As24Be24Ga4Mo4
|
As6Be6GaMo
|
A6B6CD
|
[
"As",
"Be",
"Ga",
"Mo"
] |
[
0.42857142857142855,
0.42857142857142855,
0.07142857142857142,
0.07142857142857142
] |
[
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
31,
31,
31,
31,
42,
42,
42,
42,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33
] | 56
| 4
| 0
|
[
0,
0,
0
] |
[
"carolina_materials_32100"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/7728/MD_4936084530554737855617728.json
| null |
{"_cell_formula_units_Z": "4", "_cell_volume": "766.49076829", "_chemical_formula_structural": "Be6GaMoAs6", "_chemical_formula_sum": "'Be24 Ga4 Mo4 As24'", "_symmetry_Int_Tables_number": "216", "_symmetry_space_group_name_H-M": "F-43m", "formula_pretty": "'Be24Ga4Mo4As24'", "symmetry_dict": {"1": "'x, y, z'", "10": "'-z, y, -x'", "11": "'z, -x, -y'", "12": "'-z, -y, x'", "13": "'-z, x, -y'", "14": "'z, y, x'", "15": "'-z, -x, y'", "16": "'z, -y, -x'", "17": "'y, z, x'", "18": "'-x, -z, y'", "19": "'-y, z, -x'", "2": "'y, -x, -z'", "20": "'x, -z, -y'", "21": "'-y, -z, x'", "22": "'x, z, y'", "23": "'y, -z, -x'", "24": "'-x, z, -y'", "25": "'x+1/2, y+1/2, z'", "26": "'y+1/2, -x+1/2, -z'", "27": "'-x+1/2, -y+1/2, z'", "28": "'-y+1/2, x+1/2, -z'", "29": "'x+1/2, -y+1/2, -z'", "3": "'-x, -y, z'", "30": "'y+1/2, x+1/2, z'", "31": "'-x+1/2, y+1/2, -z'", "32": "'-y+1/2, -x+1/2, z'", "33": "'z+1/2, x+1/2, y'", "34": "'-z+1/2, y+1/2, -x'", "35": "'z+1/2, -x+1/2, -y'", "36": "'-z+1/2, -y+1/2, x'", "37": "'-z+1/2, x+1/2, -y'", "38": "'z+1/2, y+1/2, x'", "39": "'-z+1/2, -x+1/2, y'", "4": "'-y, x, -z'", "40": "'z+1/2, -y+1/2, -x'", "41": "'y+1/2, z+1/2, x'", "42": "'-x+1/2, -z+1/2, y'", "43": "'-y+1/2, z+1/2, -x'", "44": "'x+1/2, -z+1/2, -y'", "45": "'-y+1/2, -z+1/2, x'", "46": "'x+1/2, z+1/2, y'", "47": "'y+1/2, -z+1/2, -x'", "48": "'-x+1/2, z+1/2, -y'", "49": "'x+1/2, y, z+1/2'", "5": "'x, -y, -z'", "50": "'y+1/2, -x, -z+1/2'", "51": "'-x+1/2, -y, z+1/2'", "52": "'-y+1/2, x, -z+1/2'", "53": "'x+1/2, -y, -z+1/2'", "54": "'y+1/2, x, z+1/2'", "55": "'-x+1/2, y, -z+1/2'", "56": "'-y+1/2, -x, z+1/2'", "57": "'z+1/2, x, y+1/2'", "58": "'-z+1/2, y, -x+1/2'", "59": "'z+1/2, -x, -y+1/2'", "6": "'y, x, z'", "60": "'-z+1/2, -y, x+1/2'", "61": "'-z+1/2, x, -y+1/2'", "62": "'z+1/2, y, x+1/2'", "63": "'-z+1/2, -x, y+1/2'", "64": "'z+1/2, -y, -x+1/2'", "65": "'y+1/2, z, x+1/2'", "66": "'-x+1/2, -z, y+1/2'", "67": "'-y+1/2, z, -x+1/2'", "68": "'x+1/2, -z, -y+1/2'", "69": "'-y+1/2, -z, x+1/2'", "7": "'-x, y, -z'", "70": "'x+1/2, z, y+1/2'", "71": "'y+1/2, -z, -x+1/2'", "72": "'-x+1/2, z, -y+1/2'", "73": "'x, y+1/2, z+1/2'", "74": "'y, -x+1/2, -z+1/2'", "75": "'-x, -y+1/2, z+1/2'", "76": "'-y, x+1/2, -z+1/2'", "77": "'x, -y+1/2, -z+1/2'", "78": "'y, x+1/2, z+1/2'", "79": "'-x, y+1/2, -z+1/2'", "8": "'-y, -x, z'", "80": "'-y, -x+1/2, z+1/2'", "81": "'z, x+1/2, y+1/2'", "82": "'-z, y+1/2, -x+1/2'", "83": "'z, -x+1/2, -y+1/2'", "84": "'-z, -y+1/2, x+1/2'", "85": "'-z, x+1/2, -y+1/2'", "86": "'z, y+1/2, x+1/2'", "87": "'-z, -x+1/2, y+1/2'", "88": "'z, -y+1/2, -x+1/2'", "89": "'y, z+1/2, x+1/2'", "9": "'z, x, y'", "90": "'-x, -z+1/2, y+1/2'", "91": "'-y, z+1/2, -x+1/2'", "92": "'x, -z+1/2, -y+1/2'", "93": "'-y, -z+1/2, x+1/2'", "94": "'x, z+1/2, y+1/2'", "95": "'y, -z+1/2, -x+1/2'", "96": "'-x, z+1/2, -y+1/2'"}, "hash": "49360845305547378556177286000207056436388728000759152214979732981790345836650041712304851059097243597774464426176465188428321677570130497298336871005624", "id": "MD_4936084530554737855617728"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1001675688188054822212169
|
10016756881880548222121694801721082055467811657529100600383899447388476875373535982425565148749651543338008530004923275451721091519258996915850963897435182
| 2025-04-16T17:18:55
|
DS_r2r8k3fyb6ny_0
| 1
|
VASP
|
DFT-PBE
| null |
[] |
[] | null | null | null | 0.558
| null | null | null | null | null |
CO_2556686092241457355283271
|
2556686092241457355283271843571061649413198786498862749169434080681088812903995015953050422874222292429223252757103349740511364624380817110005382501090993
|
10603024095206079797259879816783069508019381395174784552753424854517187537997191293689987037510277225036017675095142036237423274391930458772117351894764492
|
[
[
6.71387233,
0,
0
],
[
3.356936165000001,
5.814383995545419,
0
],
[
3.356936165000001,
1.9381279985151403,
5.4818538022302645
]
] |
[
[
0,
0,
0
],
[
10.070808495000001,
5.814383995545419,
4.111390351672698
],
[
3.3569361650000005,
1.9381279985151398,
1.3704634505575661
],
[
1.6784680825000005,
0.9690639992575701,
2.7409269011151323
],
[
5.035404247500001,
0.9690639992575701,
2.7409269011151323
],
[
5.035404247500001,
2.9071919977727094,
0
],
[
1.6784680825000005,
2.9071919977727094,
0
],
[
3.356936165000001,
3.8762559970302797,
2.7409269011151323
],
[
3.356936165,
0,
0
],
[
6.713872330000001,
3.8762559970302797,
2.7409269011151323
]
] |
[
true,
true,
true
] |
BiNb2Rh6Sc
|
BiNb2Rh6Sc
|
A6B2CD
|
[
"Bi",
"Nb",
"Rh",
"Sc"
] |
[
0.1,
0.2,
0.6,
0.1
] |
[
83,
41,
41,
45,
45,
45,
45,
45,
45,
21
] | 10
| 4
| 0
|
[
0,
0,
0
] |
[
"carolina_materials_22417"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/1092/MD_6058686829819776531901092.json
| null |
{"_cell_formula_units_Z": "1", "_cell_volume": "213.99530113", "_chemical_formula_structural": "ScNb2BiRh6", "_chemical_formula_sum": "'Sc1 Nb2 Bi1 Rh6'", "_symmetry_Int_Tables_number": "225", "_symmetry_space_group_name_H-M": "Fm-3m", "formula_pretty": "'Sc1Nb2Bi1Rh6'", "symmetry_dict": {"1": "'x, y, z'", "10": "'-y, -x, x+y+z'", "11": "'-x, -z, -y'", "12": "'x, z, y'", "13": "'z, -x-y-z, x'", "14": "'-z, x+y+z, -x'", "15": "'x+y+z, -y, -z'", "16": "'-x-y-z, y, z'", "17": "'y, z, x'", "18": "'-y, -z, -x'", "19": "'-x, x+y+z, -z'", "2": "'-x, -y, -z'", "20": "'x, -x-y-z, z'", "21": "'z, y, -x-y-z'", "22": "'-z, -y, x+y+z'", "23": "'x+y+z, -x, -y'", "24": "'-x-y-z, x, y'", "25": "'x, -x-y-z, y'", "26": "'-x, x+y+z, -y'", "27": "'-z, -y, -x'", "28": "'z, y, x'", "29": "'-x-y-z, x, z'", "3": "'-z, -x, x+y+z'", "30": "'x+y+z, -x, -z'", "31": "'-y, -z, x+y+z'", "32": "'y, z, -x-y-z'", "33": "'z, x, y'", "34": "'-z, -x, -y'", "35": "'x+y+z, -z, -x'", "36": "'-x-y-z, z, x'", "37": "'y, -x-y-z, z'", "38": "'-y, x+y+z, -z'", "39": "'-x, -y, x+y+z'", "4": "'z, x, -x-y-z'", "40": "'x, y, -x-y-z'", "41": "'-x-y-z, y, x'", "42": "'x+y+z, -y, -x'", "43": "'-y, -x, -z'", "44": "'y, x, z'", "45": "'x, z, -x-y-z'", "46": "'-x, -z, x+y+z'", "47": "'-z, x+y+z, -y'", "48": "'z, -x-y-z, y'", "5": "'-x-y-z, z, y'", "6": "'x+y+z, -z, -y'", "7": "'-y, x+y+z, -x'", "8": "'y, -x-y-z, x'", "9": "'y, x, -x-y-z'"}, "hash": "6058686829819776531901092945104031345531353134908811406113266592023697467309965284873726012704014873108483385714530078622918892268404891334500988130664370", "id": "MD_6058686829819776531901092"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1001810342875624972710744
|
10018103428756249727107440714045540334655863636444890482683786964739754079497855657069577487624510818850159876003745525135121712227652228968923272778383618
| 2025-04-16T16:22:41
|
DS_r2r8k3fyb6ny_0
| 1
|
VASP
|
DFT-PBE
| null |
[] |
[] | null | null | null | -1.591
| null | null | null | null | null |
CO_4703339497427380598891262
|
4703339497427380598891262593529906566589639799511188225182344034891894027145986133275791461059310647674982300146315054601444161920637306517813465617051286
|
12403840465256323945389099904902504825446424738856366136274626279894910311576512572618810835702963571642030293554333043202336793420087921774301506341858007
|
[
[
5.39772808,
0,
0
],
[
2.6988640394905747,
4.674569224602521,
0
],
[
2.698863680509421,
1.5581898106201422,
4.407226325861097
]
] |
[
[
5.397727899999998,
3.1163795176113314,
2.2036131629305484
],
[
0,
0,
0
],
[
5.397727809067244,
4.690718230422078,
3.316838779661602
],
[
5.397727990932752,
1.5420408048005845,
1.0903875461994947
],
[
6.761145362198837,
3.903548847840966,
1.0903875461994947
],
[
4.034310437801159,
2.3292101873816966,
3.316838779661602
],
[
6.761145234825315,
2.3292101873816966,
3.316838779661602
],
[
4.034310565174681,
3.903548847840966,
1.0903875461994947
],
[
8.096591849999998,
4.674569276416997,
3.305419744395823
],
[
2.698863949999999,
1.5581897588056657,
1.1018065814652742
]
] |
[
true,
true,
true
] |
MoNiO6Tc2
|
MoNiO6Tc2
|
A6B2CD
|
[
"Mo",
"Ni",
"O",
"Tc"
] |
[
0.1,
0.1,
0.6,
0.2
] |
[
42,
28,
8,
8,
8,
8,
8,
8,
43,
43
] | 10
| 4
| 0
|
[
0,
0,
0
] |
[
"carolina_materials_144265"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/7957/MD_7541649898669987281067957.json
| null |
{"_cell_formula_units_Z": "1", "_cell_volume": "111.20337066", "_chemical_formula_structural": "Tc2NiMoO6", "_chemical_formula_sum": "'Tc2 Ni1 Mo1 O6'", "_symmetry_Int_Tables_number": "225", "_symmetry_space_group_name_H-M": "Fm-3m", "formula_pretty": "'Tc2Ni1Mo1O6'", "symmetry_dict": {"1": "'x, y, z'", "10": "'-y, -x, x+y+z'", "11": "'-x, -z, -y'", "12": "'x, z, y'", "13": "'z, -x-y-z, x'", "14": "'-z, x+y+z, -x'", "15": "'x+y+z, -y, -z'", "16": "'-x-y-z, y, z'", "17": "'y, z, x'", "18": "'-y, -z, -x'", "19": "'-x, x+y+z, -z'", "2": "'-x, -y, -z'", "20": "'x, -x-y-z, z'", "21": "'z, y, -x-y-z'", "22": "'-z, -y, x+y+z'", "23": "'x+y+z, -x, -y'", "24": "'-x-y-z, x, y'", "25": "'x, -x-y-z, y'", "26": "'-x, x+y+z, -y'", "27": "'-z, -y, -x'", "28": "'z, y, x'", "29": "'-x-y-z, x, z'", "3": "'-z, -x, x+y+z'", "30": "'x+y+z, -x, -z'", "31": "'-y, -z, x+y+z'", "32": "'y, z, -x-y-z'", "33": "'z, x, y'", "34": "'-z, -x, -y'", "35": "'x+y+z, -z, -x'", "36": "'-x-y-z, z, x'", "37": "'y, -x-y-z, z'", "38": "'-y, x+y+z, -z'", "39": "'-x, -y, x+y+z'", "4": "'z, x, -x-y-z'", "40": "'x, y, -x-y-z'", "41": "'-x-y-z, y, x'", "42": "'x+y+z, -y, -x'", "43": "'-y, -x, -z'", "44": "'y, x, z'", "45": "'x, z, -x-y-z'", "46": "'-x, -z, x+y+z'", "47": "'-z, x+y+z, -y'", "48": "'z, -x-y-z, y'", "5": "'-x-y-z, z, y'", "6": "'x+y+z, -z, -y'", "7": "'-y, x+y+z, -x'", "8": "'y, -x-y-z, x'", "9": "'y, x, -x-y-z'"}, "hash": "7541649898669987281067957870448958158305024390826843236916059082897689150032915033566649535263376540381197380457304402050889873607782922670846962095934120", "id": "MD_7541649898669987281067957"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1001836884224547271100975
|
10018368842245472711009753725120072807141825707293335723052161665144807770266987846140619291422344700280499949083688649571870814841690508412401673711825648
| 2025-04-16T18:10:37
|
DS_r2r8k3fyb6ny_0
| 1
|
VASP
|
DFT-PBE
| null |
[] |
[] | null | null | null | 1.278
| null | null | null | null | null |
CO_1188181761057664483115665
|
1188181761057664483115665642041518348081675709935454340273006117924934391436847671720269438294029897431795437626017486819564954217177177080959653031557992
|
148922303114827884492020560081954639030208219081153830876084775506377046890673509354767629323073073032855463805448336132638013938602561756903687280295638
|
[
[
6.28243857,
0,
0
],
[
3.1412192863483495,
5.440750590266319,
0
],
[
3.141218583651637,
1.81358366532286,
5.129589231995662
]
] |
[
[
9.42365732999999,
5.440750691691885,
3.8471919239967463
],
[
3.1412191099999967,
1.8135835638972948,
1.2823973079989155
],
[
6.282438219999993,
3.6271671277945896,
2.564794615997831
],
[
1.5706092918258185,
0.90679183266143,
2.564794615997831
],
[
4.711828576825819,
0.90679183266143,
2.564794615997831
],
[
4.7118289281741745,
2.7203752951331595,
0
],
[
1.5706096431741747,
2.7203752951331595,
0
],
[
3.1412189349999933,
3.6271671277945896,
2.564794615997831
],
[
3.141219285,
0,
0
],
[
0,
0,
0
]
] |
[
true,
true,
true
] |
Fe2NaRu6Te
|
Fe2NaRu6Te
|
A6B2CD
|
[
"Fe",
"Na",
"Ru",
"Te"
] |
[
0.2,
0.1,
0.6,
0.1
] |
[
26,
26,
11,
44,
44,
44,
44,
44,
44,
52
] | 10
| 4
| 0
|
[
0,
0,
0
] |
[
"carolina_materials_156280"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/5967/MD_2132333545834452394475967.json
| null |
{"_cell_formula_units_Z": "1", "_cell_volume": "175.33541962", "_chemical_formula_structural": "NaFe2TeRu6", "_chemical_formula_sum": "'Na1 Fe2 Te1 Ru6'", "_symmetry_Int_Tables_number": "225", "_symmetry_space_group_name_H-M": "Fm-3m", "formula_pretty": "'Na1Fe2Te1Ru6'", "symmetry_dict": {"1": "'x, y, z'", "10": "'-y, -x, x+y+z'", "11": "'-x, -z, -y'", "12": "'x, z, y'", "13": "'z, -x-y-z, x'", "14": "'-z, x+y+z, -x'", "15": "'x+y+z, -y, -z'", "16": "'-x-y-z, y, z'", "17": "'y, z, x'", "18": "'-y, -z, -x'", "19": "'-x, x+y+z, -z'", "2": "'-x, -y, -z'", "20": "'x, -x-y-z, z'", "21": "'z, y, -x-y-z'", "22": "'-z, -y, x+y+z'", "23": "'x+y+z, -x, -y'", "24": "'-x-y-z, x, y'", "25": "'x, -x-y-z, y'", "26": "'-x, x+y+z, -y'", "27": "'-z, -y, -x'", "28": "'z, y, x'", "29": "'-x-y-z, x, z'", "3": "'-z, -x, x+y+z'", "30": "'x+y+z, -x, -z'", "31": "'-y, -z, x+y+z'", "32": "'y, z, -x-y-z'", "33": "'z, x, y'", "34": "'-z, -x, -y'", "35": "'x+y+z, -z, -x'", "36": "'-x-y-z, z, x'", "37": "'y, -x-y-z, z'", "38": "'-y, x+y+z, -z'", "39": "'-x, -y, x+y+z'", "4": "'z, x, -x-y-z'", "40": "'x, y, -x-y-z'", "41": "'-x-y-z, y, x'", "42": "'x+y+z, -y, -x'", "43": "'-y, -x, -z'", "44": "'y, x, z'", "45": "'x, z, -x-y-z'", "46": "'-x, -z, x+y+z'", "47": "'-z, x+y+z, -y'", "48": "'z, -x-y-z, y'", "5": "'-x-y-z, z, y'", "6": "'x+y+z, -z, -y'", "7": "'-y, x+y+z, -x'", "8": "'y, -x-y-z, x'", "9": "'y, x, -x-y-z'"}, "hash": "2132333545834452394475967672646366976452961997971039710882483579615632936092086590405634845796904840243005548704077480750652805507194719510406113122242676", "id": "MD_2132333545834452394475967"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1001879406320042631184648
|
10018794063200426311846486711671756263106097841652088257268855330457136619157108520635614883809704276422618762131451810088357295455584410687694778695506951
| 2025-04-16T20:33:59
|
DS_r2r8k3fyb6ny_0
| 1
|
VASP
|
DFT-PBE
| null |
[] |
[] | null | null | null | 1.485
| null | null | null | null | null |
CO_8776116733596222654235574
|
877611673359622265423557422391884565842663401329234934533874936225267914814626871476498708038570934241583783350023302313187505499378965357791035395906625
|
11316340344802533623964181839629579397466187511125005739402325176671894590532460580918184714451572837074161398527791928178971261259317934232694447843483724
|
[
[
6.76578298,
0,
0
],
[
3.382891490000001,
5.859339937172382,
0
],
[
3.382891490000001,
1.9531133123907944,
5.524238670469001
]
] |
[
[
0,
0,
0
],
[
6.765782980000002,
5.82558295167728,
4.119309209495748
],
[
6.765782980000001,
1.9868702978858965,
1.4049294609732532
],
[
8.427994318006059,
4.865904788229434,
1.4049294609732532
],
[
5.103571641993943,
2.9465484613337427,
4.119309209495748
],
[
8.427994318006059,
2.9465484613337427,
4.119309209495748
],
[
5.103571641993943,
4.865904788229434,
1.4049294609732532
],
[
6.765782980000001,
3.906226624781588,
2.7621193352345004
],
[
10.148674470000001,
5.859339937172382,
4.143179002851751
],
[
3.3828914900000004,
1.953113312390794,
1.3810596676172502
]
] |
[
true,
true,
true
] |
CdCu6MoZn2
|
CdCu6MoZn2
|
A6B2CD
|
[
"Cd",
"Cu",
"Mo",
"Zn"
] |
[
0.1,
0.6,
0.1,
0.2
] |
[
48,
29,
29,
29,
29,
29,
29,
42,
30,
30
] | 10
| 4
| 0
|
[
0,
0,
0
] |
[
"carolina_materials_176605"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/6116/MD_7154888778326010818816116.json
| null |
{"_cell_formula_units_Z": "1", "_cell_volume": "218.99751764", "_chemical_formula_structural": "Zn2CdCu6Mo", "_chemical_formula_sum": "'Zn2 Cd1 Cu6 Mo1'", "_symmetry_Int_Tables_number": "225", "_symmetry_space_group_name_H-M": "Fm-3m", "formula_pretty": "'Zn2Cd1Cu6Mo1'", "symmetry_dict": {"1": "'x, y, z'", "10": "'-y, -x, x+y+z'", "11": "'-x, -z, -y'", "12": "'x, z, y'", "13": "'z, -x-y-z, x'", "14": "'-z, x+y+z, -x'", "15": "'x+y+z, -y, -z'", "16": "'-x-y-z, y, z'", "17": "'y, z, x'", "18": "'-y, -z, -x'", "19": "'-x, x+y+z, -z'", "2": "'-x, -y, -z'", "20": "'x, -x-y-z, z'", "21": "'z, y, -x-y-z'", "22": "'-z, -y, x+y+z'", "23": "'x+y+z, -x, -y'", "24": "'-x-y-z, x, y'", "25": "'x, -x-y-z, y'", "26": "'-x, x+y+z, -y'", "27": "'-z, -y, -x'", "28": "'z, y, x'", "29": "'-x-y-z, x, z'", "3": "'-z, -x, x+y+z'", "30": "'x+y+z, -x, -z'", "31": "'-y, -z, x+y+z'", "32": "'y, z, -x-y-z'", "33": "'z, x, y'", "34": "'-z, -x, -y'", "35": "'x+y+z, -z, -x'", "36": "'-x-y-z, z, x'", "37": "'y, -x-y-z, z'", "38": "'-y, x+y+z, -z'", "39": "'-x, -y, x+y+z'", "4": "'z, x, -x-y-z'", "40": "'x, y, -x-y-z'", "41": "'-x-y-z, y, x'", "42": "'x+y+z, -y, -x'", "43": "'-y, -x, -z'", "44": "'y, x, z'", "45": "'x, z, -x-y-z'", "46": "'-x, -z, x+y+z'", "47": "'-z, x+y+z, -y'", "48": "'z, -x-y-z, y'", "5": "'-x-y-z, z, y'", "6": "'x+y+z, -z, -y'", "7": "'-y, x+y+z, -x'", "8": "'y, -x-y-z, x'", "9": "'y, x, -x-y-z'"}, "hash": "7154888778326010818816116245274318503204566874154274379787456204164917660321293620273200089450943157104245205710310746662171036561921037276239779979929566", "id": "MD_7154888778326010818816116"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1001863737700580638863359
|
10018637377005806388633598609077816579804922736945139860295540471875750792981123041688585245500765295014360540919593151138562897201562476125495494516094562
| 2025-04-16T16:10:44
|
DS_r2r8k3fyb6ny_0
| 1
|
VASP
|
DFT-PBE
| null |
[] |
[] | null | null | null | 0.951
| null | null | null | null | null |
CO_4956800821492779094646963
|
4956800821492779094646963038710088218816062950259255126971607269135890786438156929852753877665675925507441621997649803450602635177082059339468871703553951
|
9143683427844429146289207448339344478424658750592437884129293160869668366433954197111106343904818545217502887090856674115509192231014802847125728758887340
|
[
[
6.89818067,
0,
0
],
[
3.449090335000001,
5.973999700114759,
0
],
[
3.449090335000001,
1.991333233371587,
5.63234093167673
]
] |
[
[
6.898180670000001,
3.982666466743173,
2.816170465838365
],
[
0,
0,
0
],
[
10.347271005000001,
5.973999700114759,
4.224255698757547
],
[
3.4490903350000006,
1.9913332333715865,
1.4080852329191824
],
[
1.7245451675000005,
0.9956666166857935,
2.816170465838365
],
[
5.173635502500001,
0.9956666166857935,
2.816170465838365
],
[
5.173635502500001,
2.9869998500573796,
0
],
[
1.7245451675000005,
2.9869998500573796,
0
],
[
3.449090335000001,
3.982666466743173,
2.816170465838365
],
[
3.449090335,
0,
0
]
] |
[
true,
true,
true
] |
ILiMo2Pd6
|
ILiMo2Pd6
|
A6B2CD
|
[
"I",
"Li",
"Mo",
"Pd"
] |
[
0.1,
0.1,
0.2,
0.6
] |
[
53,
3,
42,
42,
46,
46,
46,
46,
46,
46
] | 10
| 4
| 0
|
[
0,
0,
0
] |
[
"carolina_materials_70675"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/5484/MD_1143382984042832359845484.json
| null |
{"_cell_formula_units_Z": "1", "_cell_volume": "232.10724461", "_chemical_formula_structural": "LiMo2Pd6I", "_chemical_formula_sum": "'Li1 Mo2 Pd6 I1'", "_symmetry_Int_Tables_number": "225", "_symmetry_space_group_name_H-M": "Fm-3m", "formula_pretty": "'Li1Mo2Pd6I1'", "symmetry_dict": {"1": "'x, y, z'", "10": "'-y, -x, x+y+z'", "11": "'-x, -z, -y'", "12": "'x, z, y'", "13": "'z, -x-y-z, x'", "14": "'-z, x+y+z, -x'", "15": "'x+y+z, -y, -z'", "16": "'-x-y-z, y, z'", "17": "'y, z, x'", "18": "'-y, -z, -x'", "19": "'-x, x+y+z, -z'", "2": "'-x, -y, -z'", "20": "'x, -x-y-z, z'", "21": "'z, y, -x-y-z'", "22": "'-z, -y, x+y+z'", "23": "'x+y+z, -x, -y'", "24": "'-x-y-z, x, y'", "25": "'x, -x-y-z, y'", "26": "'-x, x+y+z, -y'", "27": "'-z, -y, -x'", "28": "'z, y, x'", "29": "'-x-y-z, x, z'", "3": "'-z, -x, x+y+z'", "30": "'x+y+z, -x, -z'", "31": "'-y, -z, x+y+z'", "32": "'y, z, -x-y-z'", "33": "'z, x, y'", "34": "'-z, -x, -y'", "35": "'x+y+z, -z, -x'", "36": "'-x-y-z, z, x'", "37": "'y, -x-y-z, z'", "38": "'-y, x+y+z, -z'", "39": "'-x, -y, x+y+z'", "4": "'z, x, -x-y-z'", "40": "'x, y, -x-y-z'", "41": "'-x-y-z, y, x'", "42": "'x+y+z, -y, -x'", "43": "'-y, -x, -z'", "44": "'y, x, z'", "45": "'x, z, -x-y-z'", "46": "'-x, -z, x+y+z'", "47": "'-z, x+y+z, -y'", "48": "'z, -x-y-z, y'", "5": "'-x-y-z, z, y'", "6": "'x+y+z, -z, -y'", "7": "'-y, x+y+z, -x'", "8": "'y, -x-y-z, x'", "9": "'y, x, -x-y-z'"}, "hash": "11433829840428323598454844862887292191547026621898001829645964168515501171806576773630741839193819202120592348977488327608369198918874626142110284658695120", "id": "MD_1143382984042832359845484"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1001837142396252544126005
|
10018371423962525441260050109705979369590480564595985144272050476122425604974579148043943263785821707939100581549865300947818949745076106465429225100717587
| 2025-04-16T22:04:30
|
DS_r2r8k3fyb6ny_0
| 1
|
VASP
|
DFT-PBE
| null |
[] |
[] | null | null | null | -1.535
| null | null | null | null | null |
CO_5580247849522424044072435
|
5580247849522424044072435978394625617082913201897801474273128705653495281841717944367583682898294228249827597287157144387389294705165735793894161486727144
|
9097866609230470932717429159244681681525045130631748141714831451688305534956832973600415517437324928383882764106551266587067338036848320252638022185411688
|
[
[
6.22389505,
0,
0
],
[
3.111947521296509,
5.390050348354003,
0
],
[
3.1119467687034756,
1.7966835942879789,
5.081788612670447
]
] |
[
[
9.33584200499999,
5.390050456981487,
3.8113414595028354
],
[
3.1119473349999964,
1.7966834856604954,
1.2704471531676118
],
[
1.5559733843517378,
0.8983417971439894,
2.5408943063352236
],
[
4.6679209093517375,
0.8983417971439894,
2.5408943063352236
],
[
4.667921285648255,
2.6950251741770015,
0
],
[
1.5559737606482544,
2.6950251741770015,
0
],
[
3.1119471449999923,
3.593366971320991,
2.5408943063352236
],
[
3.111947525,
0,
0
],
[
6.223894669999993,
3.593366971320991,
2.5408943063352236
],
[
0,
0,
0
]
] |
[
true,
true,
true
] |
Ag2F6ScSi
|
Ag2F6ScSi
|
A6B2CD
|
[
"Ag",
"F",
"Sc",
"Si"
] |
[
0.2,
0.6,
0.1,
0.1
] |
[
47,
47,
9,
9,
9,
9,
9,
9,
21,
14
] | 10
| 4
| 0
|
[
0,
0,
0
] |
[
"carolina_materials_113671"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/3838/MD_6241842716105664492163838.json
| null |
{"_cell_formula_units_Z": "1", "_cell_volume": "170.47930999", "_chemical_formula_structural": "ScSiAg2F6", "_chemical_formula_sum": "'Sc1 Si1 Ag2 F6'", "_symmetry_Int_Tables_number": "225", "_symmetry_space_group_name_H-M": "Fm-3m", "formula_pretty": "'Sc1Si1Ag2F6'", "symmetry_dict": {"1": "'x, y, z'", "10": "'-y, -x, x+y+z'", "11": "'-x, -z, -y'", "12": "'x, z, y'", "13": "'z, -x-y-z, x'", "14": "'-z, x+y+z, -x'", "15": "'x+y+z, -y, -z'", "16": "'-x-y-z, y, z'", "17": "'y, z, x'", "18": "'-y, -z, -x'", "19": "'-x, x+y+z, -z'", "2": "'-x, -y, -z'", "20": "'x, -x-y-z, z'", "21": "'z, y, -x-y-z'", "22": "'-z, -y, x+y+z'", "23": "'x+y+z, -x, -y'", "24": "'-x-y-z, x, y'", "25": "'x, -x-y-z, y'", "26": "'-x, x+y+z, -y'", "27": "'-z, -y, -x'", "28": "'z, y, x'", "29": "'-x-y-z, x, z'", "3": "'-z, -x, x+y+z'", "30": "'x+y+z, -x, -z'", "31": "'-y, -z, x+y+z'", "32": "'y, z, -x-y-z'", "33": "'z, x, y'", "34": "'-z, -x, -y'", "35": "'x+y+z, -z, -x'", "36": "'-x-y-z, z, x'", "37": "'y, -x-y-z, z'", "38": "'-y, x+y+z, -z'", "39": "'-x, -y, x+y+z'", "4": "'z, x, -x-y-z'", "40": "'x, y, -x-y-z'", "41": "'-x-y-z, y, x'", "42": "'x+y+z, -y, -x'", "43": "'-y, -x, -z'", "44": "'y, x, z'", "45": "'x, z, -x-y-z'", "46": "'-x, -z, x+y+z'", "47": "'-z, x+y+z, -y'", "48": "'z, -x-y-z, y'", "5": "'-x-y-z, z, y'", "6": "'x+y+z, -z, -y'", "7": "'-y, x+y+z, -x'", "8": "'y, -x-y-z, x'", "9": "'y, x, -x-y-z'"}, "hash": "6241842716105664492163838841992584318553878768459911615668535470752069131398849325600265072761845373894340606222477033089906414312327766002699695760580010", "id": "MD_6241842716105664492163838"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1001868286558438935407081
|
10018682865584389354070817516930037145401553203908222216622549807063021854376247543949070866041433549457789833229299965684445977046500170577127212250354200
| 2025-04-16T18:49:39
|
DS_r2r8k3fyb6ny_0
| 1
|
VASP
|
DFT-PBE
| null |
[] |
[] | null | null | null | 3.312
| null | null | null | null | null |
CO_7815306769185698913111085
|
7815306769185698913111085920744751332079609516200218434812313901641815751628756105461465167762722576570280159147426346268604935122197157563219239509901109
|
5568097337660777556008244430794317149618869374590502349676641822955432199134193436563762616659871246863716002431868655936551643007533603110196941976156530
|
[
[
6.72081173,
0,
0
],
[
3.360405865000001,
5.82039369223244,
0
],
[
3.360405865000001,
1.9401312307441476,
5.487519798603955
]
] |
[
[
10.081217595000002,
5.820393692232441,
4.115639848952966
],
[
3.3604058650000006,
1.940131230744147,
1.3718799496509888
],
[
0,
0,
0
],
[
6.720811730000001,
3.880262461488294,
2.7437598993019776
],
[
1.6802029325000005,
0.9700656153720738,
2.7437598993019776
],
[
5.040608797500001,
0.9700656153720738,
2.7437598993019776
],
[
5.040608797500001,
2.91019684611622,
0
],
[
1.6802029325000005,
2.91019684611622,
0
],
[
3.360405865000001,
3.880262461488294,
2.7437598993019776
],
[
3.360405865,
0,
0
]
] |
[
true,
true,
true
] |
Cd2GeMoRe6
|
Cd2GeMoRe6
|
A6B2CD
|
[
"Cd",
"Ge",
"Mo",
"Re"
] |
[
0.2,
0.1,
0.1,
0.6
] |
[
48,
48,
32,
42,
75,
75,
75,
75,
75,
75
] | 10
| 4
| 0
|
[
0,
0,
0
] |
[
"carolina_materials_138017"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/8903/MD_8422895304371621300818903.json
| null |
{"_cell_formula_units_Z": "1", "_cell_volume": "214.65953830", "_chemical_formula_structural": "Cd2Re6GeMo", "_chemical_formula_sum": "'Cd2 Re6 Ge1 Mo1'", "_symmetry_Int_Tables_number": "225", "_symmetry_space_group_name_H-M": "Fm-3m", "formula_pretty": "'Cd2Re6Ge1Mo1'", "symmetry_dict": {"1": "'x, y, z'", "10": "'-y, -x, x+y+z'", "11": "'-x, -z, -y'", "12": "'x, z, y'", "13": "'z, -x-y-z, x'", "14": "'-z, x+y+z, -x'", "15": "'x+y+z, -y, -z'", "16": "'-x-y-z, y, z'", "17": "'y, z, x'", "18": "'-y, -z, -x'", "19": "'-x, x+y+z, -z'", "2": "'-x, -y, -z'", "20": "'x, -x-y-z, z'", "21": "'z, y, -x-y-z'", "22": "'-z, -y, x+y+z'", "23": "'x+y+z, -x, -y'", "24": "'-x-y-z, x, y'", "25": "'x, -x-y-z, y'", "26": "'-x, x+y+z, -y'", "27": "'-z, -y, -x'", "28": "'z, y, x'", "29": "'-x-y-z, x, z'", "3": "'-z, -x, x+y+z'", "30": "'x+y+z, -x, -z'", "31": "'-y, -z, x+y+z'", "32": "'y, z, -x-y-z'", "33": "'z, x, y'", "34": "'-z, -x, -y'", "35": "'x+y+z, -z, -x'", "36": "'-x-y-z, z, x'", "37": "'y, -x-y-z, z'", "38": "'-y, x+y+z, -z'", "39": "'-x, -y, x+y+z'", "4": "'z, x, -x-y-z'", "40": "'x, y, -x-y-z'", "41": "'-x-y-z, y, x'", "42": "'x+y+z, -y, -x'", "43": "'-y, -x, -z'", "44": "'y, x, z'", "45": "'x, z, -x-y-z'", "46": "'-x, -z, x+y+z'", "47": "'-z, x+y+z, -y'", "48": "'z, -x-y-z, y'", "5": "'-x-y-z, z, y'", "6": "'x+y+z, -z, -y'", "7": "'-y, x+y+z, -x'", "8": "'y, -x-y-z, x'", "9": "'y, x, -x-y-z'"}, "hash": "8422895304371621300818903585532763706318232663990514190163084872588309004645074143472506481420109169010033151680531529789909215040180457033715448453205471", "id": "MD_8422895304371621300818903"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1001807486052206882800058
|
1001807486052206882800058161349589788680598927930925798963215337144474212993756487929117336484165497256304593403375996607589516591247199543672955727969795
| 2025-04-16T21:21:56
|
DS_r2r8k3fyb6ny_0
| 1
|
VASP
|
DFT-PBE
| null |
[] |
[] | null | null | null | 3.074
| null | null | null | null | null |
CO_3935428315324271129677924
|
39354283153242711296779245554495667404535013644650527939247828823360225652803429101312458663015559827794146224309674613867508137329683113333241919960856
|
6240579967525083552529601100971464554046407037649190989865851410345613707536219827441862409724804692659817272570442506079386419198011611132681970421844773
|
[
[
5.524184,
0,
0
],
[
2.7620920000000004,
4.784083679179535,
0
],
[
2.7620920000000004,
1.594694559726512,
4.510477348415649
]
] |
[
[
5.524184000000001,
4.745907648236418,
3.3558634809530714
],
[
5.524184000000001,
1.6328705906696286,
1.1546138674625777
],
[
6.872168587387601,
3.9676483838447205,
1.1546138674625777
],
[
4.176199412612401,
2.411129855061326,
3.3558634809530714
],
[
6.872168587387601,
2.411129855061326,
3.3558634809530714
],
[
4.176199412612401,
3.9676483838447205,
1.1546138674625777
],
[
5.524184000000001,
3.1893891194530233,
2.2552386742078245
],
[
0,
0,
0
],
[
8.286276,
4.784083679179535,
3.382858011311737
],
[
2.7620920000000004,
1.5946945597265116,
1.1276193371039123
]
] |
[
true,
true,
true
] |
C6GeMgMn2
|
C6GeMgMn2
|
A6B2CD
|
[
"C",
"Ge",
"Mg",
"Mn"
] |
[
0.6,
0.1,
0.1,
0.2
] |
[
6,
6,
6,
6,
6,
6,
32,
12,
25,
25
] | 10
| 4
| 0
|
[
0,
0,
0
] |
[
"carolina_materials_85459"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/5203/MD_9932361223319248519295203.json
| null |
{"_cell_formula_units_Z": "1", "_cell_volume": "119.20361048", "_chemical_formula_structural": "MgMn2GeC6", "_chemical_formula_sum": "'Mg1 Mn2 Ge1 C6'", "_symmetry_Int_Tables_number": "225", "_symmetry_space_group_name_H-M": "Fm-3m", "formula_pretty": "'Mg1Mn2Ge1C6'", "symmetry_dict": {"1": "'x, y, z'", "10": "'-y, -x, x+y+z'", "11": "'-x, -z, -y'", "12": "'x, z, y'", "13": "'z, -x-y-z, x'", "14": "'-z, x+y+z, -x'", "15": "'x+y+z, -y, -z'", "16": "'-x-y-z, y, z'", "17": "'y, z, x'", "18": "'-y, -z, -x'", "19": "'-x, x+y+z, -z'", "2": "'-x, -y, -z'", "20": "'x, -x-y-z, z'", "21": "'z, y, -x-y-z'", "22": "'-z, -y, x+y+z'", "23": "'x+y+z, -x, -y'", "24": "'-x-y-z, x, y'", "25": "'x, -x-y-z, y'", "26": "'-x, x+y+z, -y'", "27": "'-z, -y, -x'", "28": "'z, y, x'", "29": "'-x-y-z, x, z'", "3": "'-z, -x, x+y+z'", "30": "'x+y+z, -x, -z'", "31": "'-y, -z, x+y+z'", "32": "'y, z, -x-y-z'", "33": "'z, x, y'", "34": "'-z, -x, -y'", "35": "'x+y+z, -z, -x'", "36": "'-x-y-z, z, x'", "37": "'y, -x-y-z, z'", "38": "'-y, x+y+z, -z'", "39": "'-x, -y, x+y+z'", "4": "'z, x, -x-y-z'", "40": "'x, y, -x-y-z'", "41": "'-x-y-z, y, x'", "42": "'x+y+z, -y, -x'", "43": "'-y, -x, -z'", "44": "'y, x, z'", "45": "'x, z, -x-y-z'", "46": "'-x, -z, x+y+z'", "47": "'-z, x+y+z, -y'", "48": "'z, -x-y-z, y'", "5": "'-x-y-z, z, y'", "6": "'x+y+z, -z, -y'", "7": "'-y, x+y+z, -x'", "8": "'y, -x-y-z, x'", "9": "'y, x, -x-y-z'"}, "hash": "9932361223319248519295203502171525965331391512869040563643357215162064023187500302912661602313439948303058043907592532497690614920231504058643223433195992", "id": "MD_9932361223319248519295203"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1001870135040585954485681
|
10018701350405859544856814479358016878059438002714297502796292197622399606506513768592451943520932542078544959494751931912180013551590272220633810077705894
| 2025-04-16T21:37:17
|
DS_r2r8k3fyb6ny_0
| 1
|
VASP
|
DFT-PBE
| null |
[] |
[] | null | null | null | 0.537
| null | null | null | null | null |
CO_1122093264971141973765102
|
11220932649711419737651027730613877886282921617956790644341996565411106573322825949000099873162175610380288607285828695343014133308776186207955641649949568
|
2589040915786029555742792665357166150148397187346538717140963053912523760515883696558979173531253060861307883855654591755376055112935430902407190441492985
|
[
[
7.46564411,
0,
0
],
[
3.732822055000001,
6.4654374548736655,
0
],
[
3.732822055000001,
2.1551458182912224,
6.095672890238216
]
] |
[
[
11.198466165000003,
6.4654374548736655,
4.571754667678662
],
[
3.7328220550000006,
2.155145818291222,
1.523918222559554
],
[
7.465644110000001,
4.310291636582444,
3.047836445119108
],
[
0,
0,
0
],
[
1.8664110275000005,
1.0775729091456112,
3.047836445119108
],
[
5.5992330825000005,
1.0775729091456112,
3.047836445119108
],
[
5.5992330825000005,
3.2327187274368328,
0
],
[
1.8664110275000005,
3.2327187274368328,
0
],
[
3.732822055000001,
4.310291636582444,
3.047836445119108
],
[
3.732822055,
0,
0
]
] |
[
true,
true,
true
] |
S2SiSnTe6
|
S2SiSnTe6
|
A6B2CD
|
[
"S",
"Si",
"Sn",
"Te"
] |
[
0.2,
0.1,
0.1,
0.6
] |
[
16,
16,
14,
50,
52,
52,
52,
52,
52,
52
] | 10
| 4
| 0
|
[
0,
0,
0
] |
[
"carolina_materials_47614"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/2604/MD_4023356333519516461442604.json
| null |
{"_cell_formula_units_Z": "1", "_cell_volume": "294.22993251", "_chemical_formula_structural": "SiSn(Te3S)2", "_chemical_formula_sum": "'Si1 Sn1 Te6 S2'", "_symmetry_Int_Tables_number": "225", "_symmetry_space_group_name_H-M": "Fm-3m", "formula_pretty": "'Si1Sn1Te6S2'", "symmetry_dict": {"1": "'x, y, z'", "10": "'-y, -x, x+y+z'", "11": "'-x, -z, -y'", "12": "'x, z, y'", "13": "'z, -x-y-z, x'", "14": "'-z, x+y+z, -x'", "15": "'x+y+z, -y, -z'", "16": "'-x-y-z, y, z'", "17": "'y, z, x'", "18": "'-y, -z, -x'", "19": "'-x, x+y+z, -z'", "2": "'-x, -y, -z'", "20": "'x, -x-y-z, z'", "21": "'z, y, -x-y-z'", "22": "'-z, -y, x+y+z'", "23": "'x+y+z, -x, -y'", "24": "'-x-y-z, x, y'", "25": "'x, -x-y-z, y'", "26": "'-x, x+y+z, -y'", "27": "'-z, -y, -x'", "28": "'z, y, x'", "29": "'-x-y-z, x, z'", "3": "'-z, -x, x+y+z'", "30": "'x+y+z, -x, -z'", "31": "'-y, -z, x+y+z'", "32": "'y, z, -x-y-z'", "33": "'z, x, y'", "34": "'-z, -x, -y'", "35": "'x+y+z, -z, -x'", "36": "'-x-y-z, z, x'", "37": "'y, -x-y-z, z'", "38": "'-y, x+y+z, -z'", "39": "'-x, -y, x+y+z'", "4": "'z, x, -x-y-z'", "40": "'x, y, -x-y-z'", "41": "'-x-y-z, y, x'", "42": "'x+y+z, -y, -x'", "43": "'-y, -x, -z'", "44": "'y, x, z'", "45": "'x, z, -x-y-z'", "46": "'-x, -z, x+y+z'", "47": "'-z, x+y+z, -y'", "48": "'z, -x-y-z, y'", "5": "'-x-y-z, z, y'", "6": "'x+y+z, -z, -y'", "7": "'-y, x+y+z, -x'", "8": "'y, -x-y-z, x'", "9": "'y, x, -x-y-z'"}, "hash": "4023356333519516461442604909903543813924165792602958680259083547870016346055039122344798161720502110818082790826249590559478419171896582454163465694558134", "id": "MD_4023356333519516461442604"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1001865264217501360166894
|
10018652642175013601668944857608765017788342478990216903262893090818335529998232968390207160740053747109111947790699787184995230928333379983446480032269719
| 2025-04-16T21:13:40
|
DS_r2r8k3fyb6ny_0
| 1
|
VASP
|
DFT-PBE
| null |
[] |
[] | null | null | null | 0.79
| null | null | null | null | null |
CO_1185859486391472580319443
|
11858594863914725803194434133307385425205815436822555807097047624511649703398183793760072446965777512546726249688645092375845439118931979125367336242100421
|
9995421022557622324288863670739359837622776454319026779029143270307222474738478419579007546002822815850129901549935102718506044453615138306541196197540440
|
[
[
5.23853213,
0,
0
],
[
2.6192660650000006,
4.5367019031210045,
0
],
[
2.6192660650000006,
1.512233967707002,
4.277243573225038
]
] |
[
[
1.3096330325000003,
0.756116983853501,
2.138621786612519
],
[
3.9288990975000004,
0.756116983853501,
2.138621786612519
],
[
3.9288990975000004,
2.2683509515605023,
0
],
[
1.3096330325000003,
2.2683509515605023,
0
],
[
2.6192660650000006,
3.024467935414003,
2.138621786612519
],
[
2.619266065,
0,
0
],
[
7.857798195000001,
4.5367019031210045,
3.207932679918778
],
[
2.6192660650000006,
1.5122339677070016,
1.0693108933062594
],
[
5.238532130000001,
3.024467935414003,
2.138621786612519
],
[
0,
0,
0
]
] |
[
true,
true,
true
] |
Be6Li2MoNi
|
Be6Li2MoNi
|
A6B2CD
|
[
"Be",
"Li",
"Mo",
"Ni"
] |
[
0.6,
0.2,
0.1,
0.1
] |
[
4,
4,
4,
4,
4,
4,
3,
3,
42,
28
] | 10
| 4
| 0
|
[
0,
0,
0
] |
[
"carolina_materials_99573"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/9697/MD_5906566228600474599739697.json
| null |
{"_cell_formula_units_Z": "1", "_cell_volume": "101.65151087", "_chemical_formula_structural": "Li2Be6NiMo", "_chemical_formula_sum": "'Li2 Be6 Ni1 Mo1'", "_symmetry_Int_Tables_number": "225", "_symmetry_space_group_name_H-M": "Fm-3m", "formula_pretty": "'Li2Be6Ni1Mo1'", "symmetry_dict": {"1": "'x, y, z'", "10": "'-y, -x, x+y+z'", "11": "'-x, -z, -y'", "12": "'x, z, y'", "13": "'z, -x-y-z, x'", "14": "'-z, x+y+z, -x'", "15": "'x+y+z, -y, -z'", "16": "'-x-y-z, y, z'", "17": "'y, z, x'", "18": "'-y, -z, -x'", "19": "'-x, x+y+z, -z'", "2": "'-x, -y, -z'", "20": "'x, -x-y-z, z'", "21": "'z, y, -x-y-z'", "22": "'-z, -y, x+y+z'", "23": "'x+y+z, -x, -y'", "24": "'-x-y-z, x, y'", "25": "'x, -x-y-z, y'", "26": "'-x, x+y+z, -y'", "27": "'-z, -y, -x'", "28": "'z, y, x'", "29": "'-x-y-z, x, z'", "3": "'-z, -x, x+y+z'", "30": "'x+y+z, -x, -z'", "31": "'-y, -z, x+y+z'", "32": "'y, z, -x-y-z'", "33": "'z, x, y'", "34": "'-z, -x, -y'", "35": "'x+y+z, -z, -x'", "36": "'-x-y-z, z, x'", "37": "'y, -x-y-z, z'", "38": "'-y, x+y+z, -z'", "39": "'-x, -y, x+y+z'", "4": "'z, x, -x-y-z'", "40": "'x, y, -x-y-z'", "41": "'-x-y-z, y, x'", "42": "'x+y+z, -y, -x'", "43": "'-y, -x, -z'", "44": "'y, x, z'", "45": "'x, z, -x-y-z'", "46": "'-x, -z, x+y+z'", "47": "'-z, x+y+z, -y'", "48": "'z, -x-y-z, y'", "5": "'-x-y-z, z, y'", "6": "'x+y+z, -z, -y'", "7": "'-y, x+y+z, -x'", "8": "'y, -x-y-z, x'", "9": "'y, x, -x-y-z'"}, "hash": "5906566228600474599739697193834394420352062467721208188954373815920185397308070209673301349696730336932537203907863492864218416914796502783116225784165726", "id": "MD_5906566228600474599739697"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1001895173245020155864292
|
1001895173245020155864292737377453111372671975231169596507649052572798721562640802432304110921579856898572120521998980139308623926810251233554431394118342
| 2025-04-16T17:08:59
|
DS_r2r8k3fyb6ny_0
| 1
|
VASP
|
DFT-PBE
| null |
[] |
[] | null | null | null | 1.852
| null | null | null | null | null |
CO_1115699793609761745558790
|
11156997936097617455587907748277406012344120159562092711543586518437944683569868628282757227713603959378521644079101592330335859433435042636903055434352744
|
6484483008261000411252420502060705710767420133820567280738377130922345390952886680637304571342613552468825886996951478486773284789590011448642026942093839
|
[
[
6.62282056,
0,
0
],
[
3.311410280000001,
5.7355308496658814,
0
],
[
3.311410280000001,
1.9118436165552943,
5.407510343337847
]
] |
[
[
9.934230840000001,
5.7355308496658814,
4.0556327575033855
],
[
3.3114102800000005,
1.911843616555294,
1.3518775858344618
],
[
0,
0,
0
],
[
6.622820560000001,
5.790218295106254,
4.094302621020042
],
[
6.622820559999999,
1.857156171114921,
1.313207722317805
],
[
8.325886417019438,
4.806952764108421,
1.313207722317805
],
[
4.919754702980562,
2.8404217021127547,
4.094302621020042
],
[
8.325886417019438,
2.8404217021127547,
4.094302621020042
],
[
4.919754702980562,
4.806952764108421,
1.313207722317805
],
[
6.622820560000001,
3.823687233110588,
2.7037551716689237
]
] |
[
true,
true,
true
] |
B2CrPd6W
|
B2CrPd6W
|
A6B2CD
|
[
"B",
"Cr",
"Pd",
"W"
] |
[
0.2,
0.1,
0.6,
0.1
] |
[
5,
5,
24,
46,
46,
46,
46,
46,
46,
74
] | 10
| 4
| 0
|
[
0,
0,
0
] |
[
"carolina_materials_57032"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/1090/MD_1319359848594367125851090.json
| null |
{"_cell_formula_units_Z": "1", "_cell_volume": "205.40639858", "_chemical_formula_structural": "CrB2Pd6W", "_chemical_formula_sum": "'Cr1 B2 Pd6 W1'", "_symmetry_Int_Tables_number": "225", "_symmetry_space_group_name_H-M": "Fm-3m", "formula_pretty": "'Cr1B2Pd6W1'", "symmetry_dict": {"1": "'x, y, z'", "10": "'-y, -x, x+y+z'", "11": "'-x, -z, -y'", "12": "'x, z, y'", "13": "'z, -x-y-z, x'", "14": "'-z, x+y+z, -x'", "15": "'x+y+z, -y, -z'", "16": "'-x-y-z, y, z'", "17": "'y, z, x'", "18": "'-y, -z, -x'", "19": "'-x, x+y+z, -z'", "2": "'-x, -y, -z'", "20": "'x, -x-y-z, z'", "21": "'z, y, -x-y-z'", "22": "'-z, -y, x+y+z'", "23": "'x+y+z, -x, -y'", "24": "'-x-y-z, x, y'", "25": "'x, -x-y-z, y'", "26": "'-x, x+y+z, -y'", "27": "'-z, -y, -x'", "28": "'z, y, x'", "29": "'-x-y-z, x, z'", "3": "'-z, -x, x+y+z'", "30": "'x+y+z, -x, -z'", "31": "'-y, -z, x+y+z'", "32": "'y, z, -x-y-z'", "33": "'z, x, y'", "34": "'-z, -x, -y'", "35": "'x+y+z, -z, -x'", "36": "'-x-y-z, z, x'", "37": "'y, -x-y-z, z'", "38": "'-y, x+y+z, -z'", "39": "'-x, -y, x+y+z'", "4": "'z, x, -x-y-z'", "40": "'x, y, -x-y-z'", "41": "'-x-y-z, y, x'", "42": "'x+y+z, -y, -x'", "43": "'-y, -x, -z'", "44": "'y, x, z'", "45": "'x, z, -x-y-z'", "46": "'-x, -z, x+y+z'", "47": "'-z, x+y+z, -y'", "48": "'z, -x-y-z, y'", "5": "'-x-y-z, z, y'", "6": "'x+y+z, -z, -y'", "7": "'-y, x+y+z, -x'", "8": "'y, -x-y-z, x'", "9": "'y, x, -x-y-z'"}, "hash": "13193598485943671258510906219000113212177513152846951130473724055841032049867352974123787993734203061409388789409414674501356494714079612545967888157330623", "id": "MD_1319359848594367125851090"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1001898685006359103395720
|
10018986850063591033957204960813197647012089922654966719790445973180828060184385900463190575966122138381606675543305224593913805003980096951150388149697430
| 2025-04-17T18:48:22
|
DS_r2r8k3fyb6ny_0
| 1
|
VASP
|
DFT-PBE
| null |
[] |
[] | null | null | null | 1.65
| null | null | null | null | null |
CO_7744014698013028968944021
|
7744014698013028968944021365912605389235815322474346105982431592349546185544869928321149526237185241146597720261372915619545341487145116399874149105901283
|
3081463652585844937195585133210035709426843144785350968062799938996242133210833985946047476661955902337282409170085844434446491593349010116215155145543481
|
[
[
6.16218697,
0,
0
],
[
3.0810934850000007,
5.336610458889455,
0
],
[
3.0810934850000007,
1.7788701529631523,
5.031404592042382
]
] |
[
[
9.243280455,
5.336610458889456,
3.773553444031787
],
[
3.0810934850000002,
1.7788701529631519,
1.2578511480105956
],
[
0,
0,
0
],
[
1.5405467425000003,
0.8894350764815762,
2.515702296021191
],
[
4.6216402275,
0.8894350764815762,
2.515702296021191
],
[
4.6216402275,
2.6683052294447274,
0
],
[
1.5405467425000003,
2.6683052294447274,
0
],
[
3.0810934850000007,
3.5577403059263037,
2.515702296021191
],
[
3.081093485,
0,
0
],
[
6.1621869700000005,
3.5577403059263037,
2.515702296021191
]
] |
[
true,
true,
true
] |
Br2KMn6Ta
|
Br2KMn6Ta
|
A6B2CD
|
[
"Br",
"K",
"Mn",
"Ta"
] |
[
0.2,
0.1,
0.6,
0.1
] |
[
35,
35,
19,
25,
25,
25,
25,
25,
25,
73
] | 10
| 4
| 0
|
[
0,
0,
0
] |
[
"carolina_materials_134141"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/6335/MD_5224496150574985121246335.json
| null |
{"_cell_formula_units_Z": "1", "_cell_volume": "165.45870322", "_chemical_formula_structural": "KTa(Mn3Br)2", "_chemical_formula_sum": "'K1 Ta1 Mn6 Br2'", "_symmetry_Int_Tables_number": "225", "_symmetry_space_group_name_H-M": "Fm-3m", "formula_pretty": "'K1Ta1Mn6Br2'", "symmetry_dict": {"1": "'x, y, z'", "10": "'-y, -x, x+y+z'", "11": "'-x, -z, -y'", "12": "'x, z, y'", "13": "'z, -x-y-z, x'", "14": "'-z, x+y+z, -x'", "15": "'x+y+z, -y, -z'", "16": "'-x-y-z, y, z'", "17": "'y, z, x'", "18": "'-y, -z, -x'", "19": "'-x, x+y+z, -z'", "2": "'-x, -y, -z'", "20": "'x, -x-y-z, z'", "21": "'z, y, -x-y-z'", "22": "'-z, -y, x+y+z'", "23": "'x+y+z, -x, -y'", "24": "'-x-y-z, x, y'", "25": "'x, -x-y-z, y'", "26": "'-x, x+y+z, -y'", "27": "'-z, -y, -x'", "28": "'z, y, x'", "29": "'-x-y-z, x, z'", "3": "'-z, -x, x+y+z'", "30": "'x+y+z, -x, -z'", "31": "'-y, -z, x+y+z'", "32": "'y, z, -x-y-z'", "33": "'z, x, y'", "34": "'-z, -x, -y'", "35": "'x+y+z, -z, -x'", "36": "'-x-y-z, z, x'", "37": "'y, -x-y-z, z'", "38": "'-y, x+y+z, -z'", "39": "'-x, -y, x+y+z'", "4": "'z, x, -x-y-z'", "40": "'x, y, -x-y-z'", "41": "'-x-y-z, y, x'", "42": "'x+y+z, -y, -x'", "43": "'-y, -x, -z'", "44": "'y, x, z'", "45": "'x, z, -x-y-z'", "46": "'-x, -z, x+y+z'", "47": "'-z, x+y+z, -y'", "48": "'z, -x-y-z, y'", "5": "'-x-y-z, z, y'", "6": "'x+y+z, -z, -y'", "7": "'-y, x+y+z, -x'", "8": "'y, -x-y-z, x'", "9": "'y, x, -x-y-z'"}, "hash": "5224496150574985121246335387254187563020435576462177829409711456698836698863720798900733386615983181153262240220442224754019135797163585571354357859711668", "id": "MD_5224496150574985121246335"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1001890792671518798096455
|
10018907926715187980964553806731310838992772426565589896352878225012447931429547958041935858652900839467196977624484334215285774650132029114513912856126875
| 2025-04-16T20:08:41
|
DS_r2r8k3fyb6ny_0
| 1
|
VASP
|
DFT-PBE
| null |
[] |
[] | null | null | null | -1.497
| null | null | null | null | null |
CO_5408845112309268679702622
|
5408845112309268679702622285684442913251729264645784631010046848189063347358407288990159982245224780887277941304811977464694492771736637404813073562320781
|
7310729700934836747456815404863133570252781354174724222546413398899544156505398244129412750986906167489823070291610186193878800337545346225325715655498134
|
[
[
6.80339574,
0,
0
],
[
3.401697870000001,
5.891913542838829,
0
],
[
3.401697870000001,
1.9639711809462768,
5.554949360408256
]
] |
[
[
1.7008489350000005,
0.9819855904731384,
2.777474680204128
],
[
5.102546805,
0.9819855904731384,
2.777474680204128
],
[
5.102546805,
2.9459567714194144,
0
],
[
1.7008489350000005,
2.9459567714194144,
0
],
[
3.401697870000001,
3.9279423618925526,
2.777474680204128
],
[
3.40169787,
0,
0
],
[
6.803395740000001,
3.9279423618925526,
2.777474680204128
],
[
10.205093610000002,
5.891913542838829,
4.166212020306192
],
[
3.4016978700000005,
1.9639711809462763,
1.388737340102064
],
[
0,
0,
0
]
] |
[
true,
true,
true
] |
Cl6KLi2Zn
|
Cl6KLi2Zn
|
A6B2CD
|
[
"Cl",
"K",
"Li",
"Zn"
] |
[
0.6,
0.1,
0.2,
0.1
] |
[
17,
17,
17,
17,
17,
17,
19,
3,
3,
30
] | 10
| 4
| 0
|
[
0,
0,
0
] |
[
"carolina_materials_29291"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/4988/MD_2456297077701229259654988.json
| null |
{"_cell_formula_units_Z": "1", "_cell_volume": "222.67025339", "_chemical_formula_structural": "KLi2ZnCl6", "_chemical_formula_sum": "'K1 Li2 Zn1 Cl6'", "_symmetry_Int_Tables_number": "225", "_symmetry_space_group_name_H-M": "Fm-3m", "formula_pretty": "'K1Li2Zn1Cl6'", "symmetry_dict": {"1": "'x, y, z'", "10": "'-y, -x, x+y+z'", "11": "'-x, -z, -y'", "12": "'x, z, y'", "13": "'z, -x-y-z, x'", "14": "'-z, x+y+z, -x'", "15": "'x+y+z, -y, -z'", "16": "'-x-y-z, y, z'", "17": "'y, z, x'", "18": "'-y, -z, -x'", "19": "'-x, x+y+z, -z'", "2": "'-x, -y, -z'", "20": "'x, -x-y-z, z'", "21": "'z, y, -x-y-z'", "22": "'-z, -y, x+y+z'", "23": "'x+y+z, -x, -y'", "24": "'-x-y-z, x, y'", "25": "'x, -x-y-z, y'", "26": "'-x, x+y+z, -y'", "27": "'-z, -y, -x'", "28": "'z, y, x'", "29": "'-x-y-z, x, z'", "3": "'-z, -x, x+y+z'", "30": "'x+y+z, -x, -z'", "31": "'-y, -z, x+y+z'", "32": "'y, z, -x-y-z'", "33": "'z, x, y'", "34": "'-z, -x, -y'", "35": "'x+y+z, -z, -x'", "36": "'-x-y-z, z, x'", "37": "'y, -x-y-z, z'", "38": "'-y, x+y+z, -z'", "39": "'-x, -y, x+y+z'", "4": "'z, x, -x-y-z'", "40": "'x, y, -x-y-z'", "41": "'-x-y-z, y, x'", "42": "'x+y+z, -y, -x'", "43": "'-y, -x, -z'", "44": "'y, x, z'", "45": "'x, z, -x-y-z'", "46": "'-x, -z, x+y+z'", "47": "'-z, x+y+z, -y'", "48": "'z, -x-y-z, y'", "5": "'-x-y-z, z, y'", "6": "'x+y+z, -z, -y'", "7": "'-y, x+y+z, -x'", "8": "'y, -x-y-z, x'", "9": "'y, x, -x-y-z'"}, "hash": "2456297077701229259654988097047521617844876528801504409471775268509555243344088685326157425003636582650716370817624247584305452426439024222117439253719439", "id": "MD_2456297077701229259654988"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1001800071369508018877129
|
10018000713695080188771294802671156563014390710728583653715707759700722825393893207707881648543522414065648391490931902963120158664172024329739445383557984
| 2025-04-16T17:14:02
|
DS_r2r8k3fyb6ny_0
| 1
|
VASP
|
DFT-PBE
| null |
[] |
[] | null | null | null | 2.94
| null | null | null | null | null |
CO_3999639419119665563686152
|
3999639419119665563686152594082711591846740771693450004715533141114985446700910016652284171194403444487046134344842789124351947804514547664699893023069067
|
10691210736971209177706143360587640404345549112743923092353573330591157978598144386834100826804645945899665749440733665002990732574606692642870586305751172
|
[
[
6.77052425,
0,
0
],
[
3.3852621256027,
5.863445027142141,
0
],
[
3.3852612843972825,
1.9544818376041604,
5.528109444303211
]
] |
[
[
6.770523829999991,
3.908963432373151,
2.7640547221516054
],
[
10.155785744999987,
5.863445148559727,
4.146082083227408
],
[
3.3852619149999956,
1.9544817161865755,
1.3820273610758027
],
[
0,
0,
0
],
[
6.770523612822665,
5.930244877400671,
4.193316627406596
],
[
6.770524047177318,
1.8876819873456312,
1.334792816896615
],
[
8.521005380506395,
4.9196040921032305,
1.334792816896615
],
[
5.020042279493588,
2.8983227726430716,
4.193316627406596
],
[
8.521004945528444,
2.8983227726430716,
4.193316627406596
],
[
5.020042714471539,
4.9196040921032305,
1.334792816896615
]
] |
[
true,
true,
true
] |
HgMn2OsW6
|
HgMn2OsW6
|
A6B2CD
|
[
"Hg",
"Mn",
"Os",
"W"
] |
[
0.1,
0.2,
0.1,
0.6
] |
[
80,
25,
25,
76,
74,
74,
74,
74,
74,
74
] | 10
| 4
| 0
|
[
0,
0,
0
] |
[
"carolina_materials_213843"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/1080/MD_8581679086848391893731080.json
| null |
{"_cell_formula_units_Z": "1", "_cell_volume": "219.45818777", "_chemical_formula_structural": "Mn2HgOsW6", "_chemical_formula_sum": "'Mn2 Hg1 Os1 W6'", "_symmetry_Int_Tables_number": "225", "_symmetry_space_group_name_H-M": "Fm-3m", "formula_pretty": "'Mn2Hg1Os1W6'", "symmetry_dict": {"1": "'x, y, z'", "10": "'-y, -x, x+y+z'", "11": "'-x, -z, -y'", "12": "'x, z, y'", "13": "'z, -x-y-z, x'", "14": "'-z, x+y+z, -x'", "15": "'x+y+z, -y, -z'", "16": "'-x-y-z, y, z'", "17": "'y, z, x'", "18": "'-y, -z, -x'", "19": "'-x, x+y+z, -z'", "2": "'-x, -y, -z'", "20": "'x, -x-y-z, z'", "21": "'z, y, -x-y-z'", "22": "'-z, -y, x+y+z'", "23": "'x+y+z, -x, -y'", "24": "'-x-y-z, x, y'", "25": "'x, -x-y-z, y'", "26": "'-x, x+y+z, -y'", "27": "'-z, -y, -x'", "28": "'z, y, x'", "29": "'-x-y-z, x, z'", "3": "'-z, -x, x+y+z'", "30": "'x+y+z, -x, -z'", "31": "'-y, -z, x+y+z'", "32": "'y, z, -x-y-z'", "33": "'z, x, y'", "34": "'-z, -x, -y'", "35": "'x+y+z, -z, -x'", "36": "'-x-y-z, z, x'", "37": "'y, -x-y-z, z'", "38": "'-y, x+y+z, -z'", "39": "'-x, -y, x+y+z'", "4": "'z, x, -x-y-z'", "40": "'x, y, -x-y-z'", "41": "'-x-y-z, y, x'", "42": "'x+y+z, -y, -x'", "43": "'-y, -x, -z'", "44": "'y, x, z'", "45": "'x, z, -x-y-z'", "46": "'-x, -z, x+y+z'", "47": "'-z, x+y+z, -y'", "48": "'z, -x-y-z, y'", "5": "'-x-y-z, z, y'", "6": "'x+y+z, -z, -y'", "7": "'-y, x+y+z, -x'", "8": "'y, -x-y-z, x'", "9": "'y, x, -x-y-z'"}, "hash": "8581679086848391893731080569784055575389640483469833461018654785378941034344551713258999669740629906354941313710111808092630835311776983835976346866455130", "id": "MD_8581679086848391893731080"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1001847634292694128616261
|
10018476342926941286162611866047689675405494381620963394950171248244260386746496822607678288940823606297833743141040564906390830610503682554173479129618532
| 2025-04-16T18:01:58
|
DS_r2r8k3fyb6ny_0
| 1
|
VASP
|
DFT-PBE
| null |
[] |
[] | null | null | null | 0.032
| null | null | null | null | null |
CO_1095849815709224162036076
|
10958498157092241620360769446900792609027552250693325974761533405248175966311349021531703505865689031411305945258398092375492409473778894922965163081006047
|
10695311695565780291414060622345020022477109556050714134266568929507725135723403135293171385041777320864601033549075887790633066605450103598847848305826611
|
[
[
11.38382009,
0,
0
],
[
0,
11.38382009,
0
],
[
0,
0,
11.38382009
]
] |
[
[
0,
0,
0
],
[
0,
5.691910045,
5.691910045
],
[
5.691910045,
0,
5.691910045
],
[
5.691910045,
5.691910045,
0
],
[
0.0375072965943311,
8.5378650675,
8.5378650675
],
[
2.8459550225,
11.34631279340567,
8.5378650675
],
[
5.654402748405669,
8.5378650675,
8.5378650675
],
[
2.8459550225,
5.729417341594331,
8.5378650675
],
[
2.8459550225,
8.5378650675,
11.34631279340567
],
[
2.8459550225,
8.5378650675,
5.729417341594331
],
[
0.0375072965943311,
2.8459550225,
2.8459550225
],
[
2.8459550225,
5.654402748405669,
2.8459550225
],
[
5.654402748405669,
2.8459550225,
2.8459550225
],
[
2.8459550225,
0.0375072965943311,
2.8459550225
],
[
2.8459550225,
2.8459550225,
5.654402748405669
],
[
2.8459550225,
2.8459550225,
0.0375072965943311
],
[
5.729417341594331,
8.5378650675,
2.8459550225
],
[
8.5378650675,
11.34631279340567,
2.8459550225
],
[
11.34631279340567,
8.5378650675,
2.8459550225
],
[
8.5378650675,
5.729417341594331,
2.8459550225
],
[
8.5378650675,
8.5378650675,
5.654402748405669
],
[
8.5378650675,
8.5378650675,
0.0375072965943311
],
[
5.729417341594331,
2.8459550225,
8.5378650675
],
[
8.5378650675,
5.654402748405669,
8.5378650675
],
[
11.34631279340567,
2.8459550225,
8.5378650675
],
[
8.5378650675,
0.0375072965943311,
8.5378650675
],
[
8.5378650675,
2.8459550225,
11.34631279340567
],
[
8.5378650675,
2.8459550225,
5.729417341594331
],
[
2.8459550225,
8.5378650675,
8.5378650675
],
[
2.8459550225,
2.8459550225,
2.8459550225
],
[
8.5378650675,
8.5378650675,
2.8459550225
],
[
8.5378650675,
2.8459550225,
8.5378650675
]
] |
[
true,
true,
true
] |
Cs4Na24P4
|
CsNa6P
|
A6BC
|
[
"Cs",
"Na",
"P"
] |
[
0.125,
0.75,
0.125
] |
[
55,
55,
55,
55,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
15,
15,
15,
15
] | 32
| 3
| 0
|
[
0,
0,
0
] |
[
"carolina_materials_180680"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/1816/MD_2912620791630583476161816.json
| null |
{"_cell_formula_units_Z": "4", "_cell_volume": "1475.24472565", "_chemical_formula_structural": "CsNa6P", "_chemical_formula_sum": "'Cs4 Na24 P4'", "_symmetry_Int_Tables_number": "216", "_symmetry_space_group_name_H-M": "F-43m", "formula_pretty": "'Cs4Na24P4'", "symmetry_dict": {"1": "'x, y, z'", "10": "'-z, y, -x'", "11": "'z, -x, -y'", "12": "'-z, -y, x'", "13": "'-z, x, -y'", "14": "'z, y, x'", "15": "'-z, -x, y'", "16": "'z, -y, -x'", "17": "'y, z, x'", "18": "'-x, -z, y'", "19": "'-y, z, -x'", "2": "'y, -x, -z'", "20": "'x, -z, -y'", "21": "'-y, -z, x'", "22": "'x, z, y'", "23": "'y, -z, -x'", "24": "'-x, z, -y'", "25": "'x+1/2, y+1/2, z'", "26": "'y+1/2, -x+1/2, -z'", "27": "'-x+1/2, -y+1/2, z'", "28": "'-y+1/2, x+1/2, -z'", "29": "'x+1/2, -y+1/2, -z'", "3": "'-x, -y, z'", "30": "'y+1/2, x+1/2, z'", "31": "'-x+1/2, y+1/2, -z'", "32": "'-y+1/2, -x+1/2, z'", "33": "'z+1/2, x+1/2, y'", "34": "'-z+1/2, y+1/2, -x'", "35": "'z+1/2, -x+1/2, -y'", "36": "'-z+1/2, -y+1/2, x'", "37": "'-z+1/2, x+1/2, -y'", "38": "'z+1/2, y+1/2, x'", "39": "'-z+1/2, -x+1/2, y'", "4": "'-y, x, -z'", "40": "'z+1/2, -y+1/2, -x'", "41": "'y+1/2, z+1/2, x'", "42": "'-x+1/2, -z+1/2, y'", "43": "'-y+1/2, z+1/2, -x'", "44": "'x+1/2, -z+1/2, -y'", "45": "'-y+1/2, -z+1/2, x'", "46": "'x+1/2, z+1/2, y'", "47": "'y+1/2, -z+1/2, -x'", "48": "'-x+1/2, z+1/2, -y'", "49": "'x+1/2, y, z+1/2'", "5": "'x, -y, -z'", "50": "'y+1/2, -x, -z+1/2'", "51": "'-x+1/2, -y, z+1/2'", "52": "'-y+1/2, x, -z+1/2'", "53": "'x+1/2, -y, -z+1/2'", "54": "'y+1/2, x, z+1/2'", "55": "'-x+1/2, y, -z+1/2'", "56": "'-y+1/2, -x, z+1/2'", "57": "'z+1/2, x, y+1/2'", "58": "'-z+1/2, y, -x+1/2'", "59": "'z+1/2, -x, -y+1/2'", "6": "'y, x, z'", "60": "'-z+1/2, -y, x+1/2'", "61": "'-z+1/2, x, -y+1/2'", "62": "'z+1/2, y, x+1/2'", "63": "'-z+1/2, -x, y+1/2'", "64": "'z+1/2, -y, -x+1/2'", "65": "'y+1/2, z, x+1/2'", "66": "'-x+1/2, -z, y+1/2'", "67": "'-y+1/2, z, -x+1/2'", "68": "'x+1/2, -z, -y+1/2'", "69": "'-y+1/2, -z, x+1/2'", "7": "'-x, y, -z'", "70": "'x+1/2, z, y+1/2'", "71": "'y+1/2, -z, -x+1/2'", "72": "'-x+1/2, z, -y+1/2'", "73": "'x, y+1/2, z+1/2'", "74": "'y, -x+1/2, -z+1/2'", "75": "'-x, -y+1/2, z+1/2'", "76": "'-y, x+1/2, -z+1/2'", "77": "'x, -y+1/2, -z+1/2'", "78": "'y, x+1/2, z+1/2'", "79": "'-x, y+1/2, -z+1/2'", "8": "'-y, -x, z'", "80": "'-y, -x+1/2, z+1/2'", "81": "'z, x+1/2, y+1/2'", "82": "'-z, y+1/2, -x+1/2'", "83": "'z, -x+1/2, -y+1/2'", "84": "'-z, -y+1/2, x+1/2'", "85": "'-z, x+1/2, -y+1/2'", "86": "'z, y+1/2, x+1/2'", "87": "'-z, -x+1/2, y+1/2'", "88": "'z, -y+1/2, -x+1/2'", "89": "'y, z+1/2, x+1/2'", "9": "'z, x, y'", "90": "'-x, -z+1/2, y+1/2'", "91": "'-y, z+1/2, -x+1/2'", "92": "'x, -z+1/2, -y+1/2'", "93": "'-y, -z+1/2, x+1/2'", "94": "'x, z+1/2, y+1/2'", "95": "'y, -z+1/2, -x+1/2'", "96": "'-x, z+1/2, -y+1/2'"}, "hash": "2912620791630583476161816825873488536616933843558417588294528815990383037738226153146133473027465408421329283514906619602554685196190538073311143230294957", "id": "MD_2912620791630583476161816"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1001816626936871195187003
|
10018166269368711951870033434926114749622166803872268093558855120905601139771917263221882106176122410010465195005454723234869865871988414849582461743994163
| 2025-04-17T18:37:27
|
DS_r2r8k3fyb6ny_0
| 1
|
VASP
|
DFT-PBE
| null |
[] |
[] | null | null | null | -2.485
| null | null | null | null | null |
CO_1315044608867537757070076
|
13150446088675377570700767234196801864454326217110495644187478316238387187627287800565825272324499893814909339987341430481774673830576678524242098001438574
|
13270121960190956089159436025200994700368787851633325683267656078210761971661110747023514226964479372018707737458580147477478858984341294423489872071801192
|
[
[
5.72902449,
0,
0
],
[
2.8645122450000002,
4.961480747243186,
0
],
[
2.8645122450000002,
1.6538269157477292,
4.677728908136208
]
] |
[
[
1.4322561225000001,
0.8269134578738646,
2.338864454068104
],
[
4.2967683675,
0.8269134578738646,
2.338864454068104
],
[
4.2967683675,
2.480740373621593,
0
],
[
1.4322561225000001,
2.480740373621593,
0
],
[
2.8645122450000002,
3.3076538314954576,
2.338864454068104
],
[
2.864512245,
0,
0
],
[
0,
0,
0
],
[
5.7290244900000005,
3.3076538314954576,
2.338864454068104
],
[
8.593536735,
4.961480747243186,
3.508296681102156
],
[
2.8645122450000002,
1.6538269157477288,
1.169432227034052
]
] |
[
true,
true,
true
] |
F6LiMgV2
|
F6LiMgV2
|
A6B2CD
|
[
"F",
"Li",
"Mg",
"V"
] |
[
0.6,
0.1,
0.1,
0.2
] |
[
9,
9,
9,
9,
9,
9,
3,
12,
23,
23
] | 10
| 4
| 0
|
[
0,
0,
0
] |
[
"carolina_materials_46759"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/6847/MD_1027394683624958712556847.json
| null |
{"_cell_formula_units_Z": "1", "_cell_volume": "132.96184678", "_chemical_formula_structural": "LiMgV2F6", "_chemical_formula_sum": "'Li1 Mg1 V2 F6'", "_symmetry_Int_Tables_number": "225", "_symmetry_space_group_name_H-M": "Fm-3m", "formula_pretty": "'Li1Mg1V2F6'", "symmetry_dict": {"1": "'x, y, z'", "10": "'-y, -x, x+y+z'", "11": "'-x, -z, -y'", "12": "'x, z, y'", "13": "'z, -x-y-z, x'", "14": "'-z, x+y+z, -x'", "15": "'x+y+z, -y, -z'", "16": "'-x-y-z, y, z'", "17": "'y, z, x'", "18": "'-y, -z, -x'", "19": "'-x, x+y+z, -z'", "2": "'-x, -y, -z'", "20": "'x, -x-y-z, z'", "21": "'z, y, -x-y-z'", "22": "'-z, -y, x+y+z'", "23": "'x+y+z, -x, -y'", "24": "'-x-y-z, x, y'", "25": "'x, -x-y-z, y'", "26": "'-x, x+y+z, -y'", "27": "'-z, -y, -x'", "28": "'z, y, x'", "29": "'-x-y-z, x, z'", "3": "'-z, -x, x+y+z'", "30": "'x+y+z, -x, -z'", "31": "'-y, -z, x+y+z'", "32": "'y, z, -x-y-z'", "33": "'z, x, y'", "34": "'-z, -x, -y'", "35": "'x+y+z, -z, -x'", "36": "'-x-y-z, z, x'", "37": "'y, -x-y-z, z'", "38": "'-y, x+y+z, -z'", "39": "'-x, -y, x+y+z'", "4": "'z, x, -x-y-z'", "40": "'x, y, -x-y-z'", "41": "'-x-y-z, y, x'", "42": "'x+y+z, -y, -x'", "43": "'-y, -x, -z'", "44": "'y, x, z'", "45": "'x, z, -x-y-z'", "46": "'-x, -z, x+y+z'", "47": "'-z, x+y+z, -y'", "48": "'z, -x-y-z, y'", "5": "'-x-y-z, z, y'", "6": "'x+y+z, -z, -y'", "7": "'-y, x+y+z, -x'", "8": "'y, -x-y-z, x'", "9": "'y, x, -x-y-z'"}, "hash": "10273946836249587125568476389050855377691382473268656525152191247160708695160285358240735099679909870589763659378468382303480012518029603110589443343127110", "id": "MD_1027394683624958712556847"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1001884506012755674365726
|
1001884506012755674365726523831675010401175674742384865809099233640062501472716558617886247052583372526569223624006014071433255717263989563167577830793010
| 2025-04-16T16:29:37
|
DS_r2r8k3fyb6ny_0
| 1
|
VASP
|
DFT-PBE
| null |
[] |
[] | null | null | null | 0.323
| null | null | null | null | null |
CO_1122720815420188309086402
|
11227208154201883090864025051120340770131109811465847964987634193531769224933009062450752122801684465048755223097412136864373707865467394147027817764189571
|
6580645056748043726840873050604812527308098496515932047303373929039797198813550640657123038544271418552599749059274136739183411054429626334222821935529085
|
[
[
7.31061562,
0,
0
],
[
3.655307810000001,
6.331178844223323,
0
],
[
3.655307810000001,
2.1103929480744417,
5.9690926582068276
]
] |
[
[
7.310615620000002,
6.4868631229128,
4.586904902840587
],
[
7.31061562,
1.9547086693849642,
1.3821877553662414
],
[
9.273096065314945,
5.353824509530841,
1.3821877553662414
],
[
5.348135174685058,
3.087747282766924,
4.586904902840587
],
[
9.273096065314943,
3.087747282766924,
4.586904902840587
],
[
5.348135174685058,
5.353824509530841,
1.3821877553662414
],
[
10.965923430000002,
6.331178844223323,
4.476819493655121
],
[
3.65530781,
2.110392948074441,
1.4922731645517069
],
[
0,
0,
0
],
[
7.31061562,
4.220785896148882,
2.9845463291034138
]
] |
[
true,
true,
true
] |
Al6Br2MoSe
|
Al6Br2MoSe
|
A6B2CD
|
[
"Al",
"Br",
"Mo",
"Se"
] |
[
0.6,
0.2,
0.1,
0.1
] |
[
13,
13,
13,
13,
13,
13,
35,
35,
42,
34
] | 10
| 4
| 0
|
[
0,
0,
0
] |
[
"carolina_materials_171499"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/2043/MD_6216147596457018758312043.json
| null |
{"_cell_formula_units_Z": "1", "_cell_volume": "276.27834908", "_chemical_formula_structural": "Al6MoSeBr2", "_chemical_formula_sum": "'Al6 Mo1 Se1 Br2'", "_symmetry_Int_Tables_number": "225", "_symmetry_space_group_name_H-M": "Fm-3m", "formula_pretty": "'Al6Mo1Se1Br2'", "symmetry_dict": {"1": "'x, y, z'", "10": "'-y, -x, x+y+z'", "11": "'-x, -z, -y'", "12": "'x, z, y'", "13": "'z, -x-y-z, x'", "14": "'-z, x+y+z, -x'", "15": "'x+y+z, -y, -z'", "16": "'-x-y-z, y, z'", "17": "'y, z, x'", "18": "'-y, -z, -x'", "19": "'-x, x+y+z, -z'", "2": "'-x, -y, -z'", "20": "'x, -x-y-z, z'", "21": "'z, y, -x-y-z'", "22": "'-z, -y, x+y+z'", "23": "'x+y+z, -x, -y'", "24": "'-x-y-z, x, y'", "25": "'x, -x-y-z, y'", "26": "'-x, x+y+z, -y'", "27": "'-z, -y, -x'", "28": "'z, y, x'", "29": "'-x-y-z, x, z'", "3": "'-z, -x, x+y+z'", "30": "'x+y+z, -x, -z'", "31": "'-y, -z, x+y+z'", "32": "'y, z, -x-y-z'", "33": "'z, x, y'", "34": "'-z, -x, -y'", "35": "'x+y+z, -z, -x'", "36": "'-x-y-z, z, x'", "37": "'y, -x-y-z, z'", "38": "'-y, x+y+z, -z'", "39": "'-x, -y, x+y+z'", "4": "'z, x, -x-y-z'", "40": "'x, y, -x-y-z'", "41": "'-x-y-z, y, x'", "42": "'x+y+z, -y, -x'", "43": "'-y, -x, -z'", "44": "'y, x, z'", "45": "'x, z, -x-y-z'", "46": "'-x, -z, x+y+z'", "47": "'-z, x+y+z, -y'", "48": "'z, -x-y-z, y'", "5": "'-x-y-z, z, y'", "6": "'x+y+z, -z, -y'", "7": "'-y, x+y+z, -x'", "8": "'y, -x-y-z, x'", "9": "'y, x, -x-y-z'"}, "hash": "6216147596457018758312043328525866693119886402547168754760468752466881328027051522508393972240074837464171835236681296891641689713671944451081052017974702", "id": "MD_6216147596457018758312043"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1001754407003512823605409
|
10017544070035128236054093821374145371087841282263829744314937068287904896705024433954504727162143814109353179492795712522413020774315050236051924541563448
| 2025-04-16T21:43:25
|
DS_r2r8k3fyb6ny_0
| 1
|
VASP
|
DFT-PBE
| null |
[] |
[] | null | null | null | -2.227
| null | null | null | null | null |
CO_9190729569640859617261658
|
9190729569640859617261658688731768705814616836571339152561768619844848022438675499959761970541521004436877295764358156384302313899329565696724230124856829
|
11239111321250260922007952215846949036483871305983498127820602906203453177891819254958573521796510028303771561206032973230800301846181516194141896945730033
|
[
[
5.87326871,
0,
0
],
[
2.9366343550000003,
5.086399906112258,
0
],
[
2.9366343550000003,
1.695466635370753,
4.795503820584795
]
] |
[
[
5.8732687100000005,
3.3909332707415056,
2.3977519102923974
],
[
0,
0,
0
],
[
5.8732687100000005,
4.897024624637192,
3.462719319718465
],
[
5.87326871,
1.88484191684582,
1.33278450086633
],
[
7.177582082893763,
4.143978947689348,
1.33278450086633
],
[
4.568955337106237,
2.6378875937936628,
3.462719319718465
],
[
7.177582082893763,
2.6378875937936628,
3.462719319718465
],
[
4.568955337106237,
4.143978947689348,
1.33278450086633
],
[
8.809903065,
5.086399906112258,
3.596627865438596
],
[
2.9366343550000003,
1.6954666353707528,
1.1988759551461987
]
] |
[
true,
true,
true
] |
AlCrF6Sn2
|
AlCrF6Sn2
|
A6B2CD
|
[
"Al",
"Cr",
"F",
"Sn"
] |
[
0.1,
0.1,
0.6,
0.2
] |
[
13,
24,
9,
9,
9,
9,
9,
9,
50,
50
] | 10
| 4
| 0
|
[
0,
0,
0
] |
[
"carolina_materials_111791"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/1571/MD_1107648042455673275641571.json
| null |
{"_cell_formula_units_Z": "1", "_cell_volume": "143.25989057", "_chemical_formula_structural": "AlCrSn2F6", "_chemical_formula_sum": "'Al1 Cr1 Sn2 F6'", "_symmetry_Int_Tables_number": "225", "_symmetry_space_group_name_H-M": "Fm-3m", "formula_pretty": "'Al1Cr1Sn2F6'", "symmetry_dict": {"1": "'x, y, z'", "10": "'-y, -x, x+y+z'", "11": "'-x, -z, -y'", "12": "'x, z, y'", "13": "'z, -x-y-z, x'", "14": "'-z, x+y+z, -x'", "15": "'x+y+z, -y, -z'", "16": "'-x-y-z, y, z'", "17": "'y, z, x'", "18": "'-y, -z, -x'", "19": "'-x, x+y+z, -z'", "2": "'-x, -y, -z'", "20": "'x, -x-y-z, z'", "21": "'z, y, -x-y-z'", "22": "'-z, -y, x+y+z'", "23": "'x+y+z, -x, -y'", "24": "'-x-y-z, x, y'", "25": "'x, -x-y-z, y'", "26": "'-x, x+y+z, -y'", "27": "'-z, -y, -x'", "28": "'z, y, x'", "29": "'-x-y-z, x, z'", "3": "'-z, -x, x+y+z'", "30": "'x+y+z, -x, -z'", "31": "'-y, -z, x+y+z'", "32": "'y, z, -x-y-z'", "33": "'z, x, y'", "34": "'-z, -x, -y'", "35": "'x+y+z, -z, -x'", "36": "'-x-y-z, z, x'", "37": "'y, -x-y-z, z'", "38": "'-y, x+y+z, -z'", "39": "'-x, -y, x+y+z'", "4": "'z, x, -x-y-z'", "40": "'x, y, -x-y-z'", "41": "'-x-y-z, y, x'", "42": "'x+y+z, -y, -x'", "43": "'-y, -x, -z'", "44": "'y, x, z'", "45": "'x, z, -x-y-z'", "46": "'-x, -z, x+y+z'", "47": "'-z, x+y+z, -y'", "48": "'z, -x-y-z, y'", "5": "'-x-y-z, z, y'", "6": "'x+y+z, -z, -y'", "7": "'-y, x+y+z, -x'", "8": "'y, -x-y-z, x'", "9": "'y, x, -x-y-z'"}, "hash": "11076480424556732756415714568961870361692725186859619860153771405284940805162457508788642360168380946107222032430978646355835386008885602759229310034485505", "id": "MD_1107648042455673275641571"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1001748259982439705924153
|
10017482599824397059241535808045889681263324998637254934324628926495382926376901924290863879237086796867530555192722988080260049380225286432271266053593637
| 2025-04-16T21:09:01
|
DS_r2r8k3fyb6ny_0
| 1
|
VASP
|
DFT-PBE
| null |
[] |
[] | null | null | null | 0.805
| null | null | null | null | null |
CO_1150184022841589679769020
|
11501840228415896797690208534089765118795163764306552981765963351249048734406002629031623782121082179346761166521625176406358397937070193876204316922701709
|
5866135961664469583524627494759144642461240500438580213779662426196059543485169636435662400915353492790341946409225258332348159866439567163008152825332526
|
[
[
9.33323843,
0,
0
],
[
0,
9.33323843,
0
],
[
0,
0,
9.33323843
]
] |
[
[
2.3333096075,
2.3333096075,
2.3333096075
],
[
2.3333096075,
6.999928822499999,
6.999928822499999
],
[
6.999928822499999,
2.3333096075,
6.999928822499999
],
[
6.999928822499999,
6.999928822499999,
2.3333096075
],
[
4.666619215,
0,
0
],
[
4.666619215,
4.666619215,
4.666619215
],
[
0,
0,
4.666619215
],
[
0,
4.666619215,
0
],
[
1.0615070995919258,
2.3333096075,
6.999928822499999
],
[
2.3333096075,
2.3333096075,
8.271731330408075
],
[
3.605112115408074,
2.3333096075,
6.999928822499999
],
[
2.3333096075,
2.3333096075,
5.7281263145919254
],
[
2.3333096075,
1.0615070995919258,
6.999928822499999
],
[
2.3333096075,
3.605112115408074,
6.999928822499999
],
[
1.0615070995919258,
6.999928822499999,
2.3333096075
],
[
2.3333096075,
6.999928822499999,
3.605112115408074
],
[
3.605112115408074,
6.999928822499999,
2.3333096075
],
[
2.3333096075,
6.999928822499999,
1.0615070995919258
],
[
2.3333096075,
5.7281263145919254,
2.3333096075
],
[
2.3333096075,
8.271731330408075,
2.3333096075
],
[
5.7281263145919254,
2.3333096075,
2.3333096075
],
[
6.999928822499999,
2.3333096075,
3.605112115408074
],
[
8.271731330408075,
2.3333096075,
2.3333096075
],
[
6.999928822499999,
2.3333096075,
1.0615070995919258
],
[
6.999928822499999,
1.0615070995919258,
2.3333096075
],
[
6.999928822499999,
3.605112115408074,
2.3333096075
],
[
5.7281263145919254,
6.999928822499999,
6.999928822499999
],
[
6.999928822499999,
6.999928822499999,
8.271731330408075
],
[
8.271731330408075,
6.999928822499999,
6.999928822499999
],
[
6.999928822499999,
6.999928822499999,
5.7281263145919254
],
[
6.999928822499999,
5.7281263145919254,
6.999928822499999
],
[
6.999928822499999,
8.271731330408075,
6.999928822499999
],
[
0,
1.9395499847062672,
0
],
[
4.666619215,
2.7270692302937327,
0
],
[
7.3936884452937335,
0,
0
],
[
1.9395499847062672,
0,
0
],
[
4.666619215,
0,
2.7270692302937327
],
[
4.666619215,
0,
6.606169199706266
],
[
0,
6.606169199706266,
4.666619215
],
[
4.666619215,
7.3936884452937335,
4.666619215
],
[
7.3936884452937335,
4.666619215,
4.666619215
],
[
1.9395499847062672,
4.666619215,
4.666619215
],
[
4.666619215,
4.666619215,
7.3936884452937335
],
[
4.666619215,
4.666619215,
1.9395499847062672
],
[
4.666619215,
1.9395499847062672,
4.666619215
],
[
0,
2.7270692302937327,
4.666619215
],
[
2.7270692302937327,
0,
4.666619215
],
[
6.606169199706266,
0,
4.666619215
],
[
0,
0,
7.3936884452937335
],
[
0,
0,
1.9395499847062672
],
[
4.666619215,
6.606169199706266,
0
],
[
0,
7.3936884452937335,
0
],
[
2.7270692302937327,
4.666619215,
0
],
[
6.606169199706266,
4.666619215,
0
],
[
0,
4.666619215,
2.7270692302937327
],
[
0,
4.666619215,
6.606169199706266
]
] |
[
true,
true,
true
] |
As24B24Na4Y4
|
As6B6NaY
|
A6B6CD
|
[
"As",
"B",
"Na",
"Y"
] |
[
0.42857142857142855,
0.42857142857142855,
0.07142857142857142,
0.07142857142857142
] |
[
11,
11,
11,
11,
39,
39,
39,
39,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33
] | 56
| 4
| 0
|
[
0,
0,
0
] |
[
"carolina_materials_54548"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/9141/MD_1047122051059110330079141.json
| null |
{"_cell_formula_units_Z": "4", "_cell_volume": "813.01223588", "_chemical_formula_structural": "NaY(BAs)6", "_chemical_formula_sum": "'Na4 Y4 B24 As24'", "_symmetry_Int_Tables_number": "216", "_symmetry_space_group_name_H-M": "F-43m", "formula_pretty": "'Na4Y4B24As24'", "symmetry_dict": {"1": "'x, y, z'", "10": "'-z, y, -x'", "11": "'z, -x, -y'", "12": "'-z, -y, x'", "13": "'-z, x, -y'", "14": "'z, y, x'", "15": "'-z, -x, y'", "16": "'z, -y, -x'", "17": "'y, z, x'", "18": "'-x, -z, y'", "19": "'-y, z, -x'", "2": "'y, -x, -z'", "20": "'x, -z, -y'", "21": "'-y, -z, x'", "22": "'x, z, y'", "23": "'y, -z, -x'", "24": "'-x, z, -y'", "25": "'x+1/2, y+1/2, z'", "26": "'y+1/2, -x+1/2, -z'", "27": "'-x+1/2, -y+1/2, z'", "28": "'-y+1/2, x+1/2, -z'", "29": "'x+1/2, -y+1/2, -z'", "3": "'-x, -y, z'", "30": "'y+1/2, x+1/2, z'", "31": "'-x+1/2, y+1/2, -z'", "32": "'-y+1/2, -x+1/2, z'", "33": "'z+1/2, x+1/2, y'", "34": "'-z+1/2, y+1/2, -x'", "35": "'z+1/2, -x+1/2, -y'", "36": "'-z+1/2, -y+1/2, x'", "37": "'-z+1/2, x+1/2, -y'", "38": "'z+1/2, y+1/2, x'", "39": "'-z+1/2, -x+1/2, y'", "4": "'-y, x, -z'", "40": "'z+1/2, -y+1/2, -x'", "41": "'y+1/2, z+1/2, x'", "42": "'-x+1/2, -z+1/2, y'", "43": "'-y+1/2, z+1/2, -x'", "44": "'x+1/2, -z+1/2, -y'", "45": "'-y+1/2, -z+1/2, x'", "46": "'x+1/2, z+1/2, y'", "47": "'y+1/2, -z+1/2, -x'", "48": "'-x+1/2, z+1/2, -y'", "49": "'x+1/2, y, z+1/2'", "5": "'x, -y, -z'", "50": "'y+1/2, -x, -z+1/2'", "51": "'-x+1/2, -y, z+1/2'", "52": "'-y+1/2, x, -z+1/2'", "53": "'x+1/2, -y, -z+1/2'", "54": "'y+1/2, x, z+1/2'", "55": "'-x+1/2, y, -z+1/2'", "56": "'-y+1/2, -x, z+1/2'", "57": "'z+1/2, x, y+1/2'", "58": "'-z+1/2, y, -x+1/2'", "59": "'z+1/2, -x, -y+1/2'", "6": "'y, x, z'", "60": "'-z+1/2, -y, x+1/2'", "61": "'-z+1/2, x, -y+1/2'", "62": "'z+1/2, y, x+1/2'", "63": "'-z+1/2, -x, y+1/2'", "64": "'z+1/2, -y, -x+1/2'", "65": "'y+1/2, z, x+1/2'", "66": "'-x+1/2, -z, y+1/2'", "67": "'-y+1/2, z, -x+1/2'", "68": "'x+1/2, -z, -y+1/2'", "69": "'-y+1/2, -z, x+1/2'", "7": "'-x, y, -z'", "70": "'x+1/2, z, y+1/2'", "71": "'y+1/2, -z, -x+1/2'", "72": "'-x+1/2, z, -y+1/2'", "73": "'x, y+1/2, z+1/2'", "74": "'y, -x+1/2, -z+1/2'", "75": "'-x, -y+1/2, z+1/2'", "76": "'-y, x+1/2, -z+1/2'", "77": "'x, -y+1/2, -z+1/2'", "78": "'y, x+1/2, z+1/2'", "79": "'-x, y+1/2, -z+1/2'", "8": "'-y, -x, z'", "80": "'-y, -x+1/2, z+1/2'", "81": "'z, x+1/2, y+1/2'", "82": "'-z, y+1/2, -x+1/2'", "83": "'z, -x+1/2, -y+1/2'", "84": "'-z, -y+1/2, x+1/2'", "85": "'-z, x+1/2, -y+1/2'", "86": "'z, y+1/2, x+1/2'", "87": "'-z, -x+1/2, y+1/2'", "88": "'z, -y+1/2, -x+1/2'", "89": "'y, z+1/2, x+1/2'", "9": "'z, x, y'", "90": "'-x, -z+1/2, y+1/2'", "91": "'-y, z+1/2, -x+1/2'", "92": "'x, -z+1/2, -y+1/2'", "93": "'-y, -z+1/2, x+1/2'", "94": "'x, z+1/2, y+1/2'", "95": "'y, -z+1/2, -x+1/2'", "96": "'-x, z+1/2, -y+1/2'"}, "hash": "10471220510591103300791418343859378433243923266337950833037317509247261628357224889159895556008222014264664084813738625749902974115135987763308637377118363", "id": "MD_1047122051059110330079141"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1001727385002880645060343
|
10017273850028806450603439235977462860965279404363501803162870051717602623766568875711241895324993339059830168457784993240166171991407028579631249446422049
| 2025-04-16T21:52:07
|
DS_r2r8k3fyb6ny_0
| 1
|
VASP
|
DFT-PBE
| null |
[] |
[] | null | null | null | 1.963
| null | null | null | null | null |
CO_1471571317065281897895101
|
1471571317065281897895101804628762290795700580024764003275351068634547916140948276091321634802941442608406653182423467462586356428944474525865539811926015
|
7972872712900489192044193771678265354918921121574351495892560846090581556996261330098346248613138945658637890575963970762839568416529012112684247692528326
|
[
[
6.27051201,
0,
0
],
[
3.135256005000001,
5.430422695395421,
0
],
[
3.135256005000001,
1.8101408984651408,
5.119851616831243
]
] |
[
[
6.270512010000001,
5.385406011768948,
3.808057110364623
],
[
6.270512010000001,
1.8551575820916137,
1.3117945064666192
],
[
7.7991544208853485,
4.502843904349614,
1.3117945064666192
],
[
4.741869599114653,
2.7377196895109472,
3.808057110364623
],
[
7.7991544208853485,
2.7377196895109472,
3.808057110364623
],
[
4.741869599114653,
4.502843904349614,
1.3117945064666192
],
[
0,
0,
0
],
[
6.270512010000001,
3.620281796930281,
2.5599258084156213
],
[
9.405768015000001,
5.430422695395421,
3.839888712623432
],
[
3.1352560050000005,
1.8101408984651406,
1.2799629042078107
]
] |
[
true,
true,
true
] |
Fe6PdScSe2
|
Fe6PdScSe2
|
A6B2CD
|
[
"Fe",
"Pd",
"Sc",
"Se"
] |
[
0.6,
0.1,
0.1,
0.2
] |
[
26,
26,
26,
26,
26,
26,
46,
21,
34,
34
] | 10
| 4
| 0
|
[
0,
0,
0
] |
[
"carolina_materials_35382"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/1876/MD_6973536022795002214441876.json
| null |
{"_cell_formula_units_Z": "1", "_cell_volume": "174.33878488", "_chemical_formula_structural": "ScFe6PdSe2", "_chemical_formula_sum": "'Sc1 Fe6 Pd1 Se2'", "_symmetry_Int_Tables_number": "225", "_symmetry_space_group_name_H-M": "Fm-3m", "formula_pretty": "'Sc1Fe6Pd1Se2'", "symmetry_dict": {"1": "'x, y, z'", "10": "'-y, -x, x+y+z'", "11": "'-x, -z, -y'", "12": "'x, z, y'", "13": "'z, -x-y-z, x'", "14": "'-z, x+y+z, -x'", "15": "'x+y+z, -y, -z'", "16": "'-x-y-z, y, z'", "17": "'y, z, x'", "18": "'-y, -z, -x'", "19": "'-x, x+y+z, -z'", "2": "'-x, -y, -z'", "20": "'x, -x-y-z, z'", "21": "'z, y, -x-y-z'", "22": "'-z, -y, x+y+z'", "23": "'x+y+z, -x, -y'", "24": "'-x-y-z, x, y'", "25": "'x, -x-y-z, y'", "26": "'-x, x+y+z, -y'", "27": "'-z, -y, -x'", "28": "'z, y, x'", "29": "'-x-y-z, x, z'", "3": "'-z, -x, x+y+z'", "30": "'x+y+z, -x, -z'", "31": "'-y, -z, x+y+z'", "32": "'y, z, -x-y-z'", "33": "'z, x, y'", "34": "'-z, -x, -y'", "35": "'x+y+z, -z, -x'", "36": "'-x-y-z, z, x'", "37": "'y, -x-y-z, z'", "38": "'-y, x+y+z, -z'", "39": "'-x, -y, x+y+z'", "4": "'z, x, -x-y-z'", "40": "'x, y, -x-y-z'", "41": "'-x-y-z, y, x'", "42": "'x+y+z, -y, -x'", "43": "'-y, -x, -z'", "44": "'y, x, z'", "45": "'x, z, -x-y-z'", "46": "'-x, -z, x+y+z'", "47": "'-z, x+y+z, -y'", "48": "'z, -x-y-z, y'", "5": "'-x-y-z, z, y'", "6": "'x+y+z, -z, -y'", "7": "'-y, x+y+z, -x'", "8": "'y, -x-y-z, x'", "9": "'y, x, -x-y-z'"}, "hash": "6973536022795002214441876353598100634442278856428733376660120028959743501986625033283135244528962996818635495508891872200267226724700399645617122487022719", "id": "MD_6973536022795002214441876"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1001771271319093695904258
|
10017712713190936959042581236478045390078747882221838304070272990553508521507358973136561522057343534229205317478558166084700213566226884492930200002251451
| 2025-04-16T19:07:32
|
DS_r2r8k3fyb6ny_0
| 1
|
VASP
|
DFT-PBE
| null |
[] |
[] | null | null | null | 2.978
| null | null | null | null | null |
CO_8609145722068738156553693
|
8609145722068738156553693266155456652988581825136506941109539043024615028238789121223401034254249752916502247931014548453060540141421455473719631941120462
|
5446284055517963713245345278171883998546873084370362492047901058790588530105149544555023843895162205312448642653142304099584330945077695352243537168379338
|
[
[
5.81824082,
0,
0
],
[
2.90912040855145,
5.038743755847635,
0
],
[
2.9091198914485425,
1.6795813514657376,
4.750573452703477
]
] |
[
[
0,
0,
0
],
[
5.818240419725055,
5.171494575442988,
3.656799045666302
],
[
5.818240700274938,
1.5468305318703846,
1.0937744070371747
],
[
7.387766433976208,
4.265328524281545,
1.0937744070371747
],
[
4.248714686023785,
2.452996583031828,
3.656799045666302
],
[
7.3877661549893645,
2.452996583031828,
3.656799045666302
],
[
4.248714965010628,
4.265328524281545,
1.0937744070371747
],
[
8.727360839999994,
5.038743830485029,
3.5629300895276073
],
[
2.909120279999998,
1.6795812768283431,
1.1876433631758692
],
[
5.818240559999996,
3.3591625536566863,
2.3752867263517383
]
] |
[
true,
true,
true
] |
C6AsMn2Y
|
AsC6Mn2Y
|
A6B2CD
|
[
"As",
"C",
"Mn",
"Y"
] |
[
0.1,
0.6,
0.2,
0.1
] |
[
33,
6,
6,
6,
6,
6,
6,
25,
25,
39
] | 10
| 4
| 0
|
[
0,
0,
0
] |
[
"carolina_materials_181915"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/2846/MD_2630798632186240321472846.json
| null |
{"_cell_formula_units_Z": "1", "_cell_volume": "139.27077847", "_chemical_formula_structural": "YMn2AsC6", "_chemical_formula_sum": "'Y1 Mn2 As1 C6'", "_symmetry_Int_Tables_number": "225", "_symmetry_space_group_name_H-M": "Fm-3m", "formula_pretty": "'Y1Mn2As1C6'", "symmetry_dict": {"1": "'x, y, z'", "10": "'-y, -x, x+y+z'", "11": "'-x, -z, -y'", "12": "'x, z, y'", "13": "'z, -x-y-z, x'", "14": "'-z, x+y+z, -x'", "15": "'x+y+z, -y, -z'", "16": "'-x-y-z, y, z'", "17": "'y, z, x'", "18": "'-y, -z, -x'", "19": "'-x, x+y+z, -z'", "2": "'-x, -y, -z'", "20": "'x, -x-y-z, z'", "21": "'z, y, -x-y-z'", "22": "'-z, -y, x+y+z'", "23": "'x+y+z, -x, -y'", "24": "'-x-y-z, x, y'", "25": "'x, -x-y-z, y'", "26": "'-x, x+y+z, -y'", "27": "'-z, -y, -x'", "28": "'z, y, x'", "29": "'-x-y-z, x, z'", "3": "'-z, -x, x+y+z'", "30": "'x+y+z, -x, -z'", "31": "'-y, -z, x+y+z'", "32": "'y, z, -x-y-z'", "33": "'z, x, y'", "34": "'-z, -x, -y'", "35": "'x+y+z, -z, -x'", "36": "'-x-y-z, z, x'", "37": "'y, -x-y-z, z'", "38": "'-y, x+y+z, -z'", "39": "'-x, -y, x+y+z'", "4": "'z, x, -x-y-z'", "40": "'x, y, -x-y-z'", "41": "'-x-y-z, y, x'", "42": "'x+y+z, -y, -x'", "43": "'-y, -x, -z'", "44": "'y, x, z'", "45": "'x, z, -x-y-z'", "46": "'-x, -z, x+y+z'", "47": "'-z, x+y+z, -y'", "48": "'z, -x-y-z, y'", "5": "'-x-y-z, z, y'", "6": "'x+y+z, -z, -y'", "7": "'-y, x+y+z, -x'", "8": "'y, -x-y-z, x'", "9": "'y, x, -x-y-z'"}, "hash": "2630798632186240321472846087769354665037034128439192617987998548307357952247450743977039158027092935309627005499233670851900201130667669576516172752824580", "id": "MD_2630798632186240321472846"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1001719944689675198240557
|
10017199446896751982405578349128798428790121168046631322218352475518233173660655162324387411123874479984653233151296004175295743746362145434438352530146119
| 2025-04-16T18:14:17
|
DS_r2r8k3fyb6ny_0
| 1
|
VASP
|
DFT-PBE
| null |
[] |
[] | null | null | null | 0.909
| null | null | null | null | null |
CO_1447142551414442809788608
|
1447142551414442809788608747997379252009135878540020246730535023384679530500741432432913030474840564118428396192284458384297602965460401454003253260736602
|
7315859468151893118713717803535317337526928773933356024049898548905051218566284019052470252881550386494534890582116430788918105077544089772884962728816458
|
[
[
8.61373595,
0,
0
],
[
0,
8.61373595,
0
],
[
0,
0,
8.61373595
]
] |
[
[
6.460301962500001,
2.1534339875,
6.460301962500001
],
[
6.460301962500001,
6.460301962500001,
2.1534339875
],
[
2.1534339875,
2.1534339875,
2.1534339875
],
[
2.1534339875,
6.460301962500001,
6.460301962500001
],
[
0,
0,
0
],
[
0,
4.306867975,
4.306867975
],
[
4.306867975,
0,
4.306867975
],
[
4.306867975,
4.306867975,
0
],
[
8.3299926829556,
2.1534339875,
2.1534339875
],
[
6.460301962500001,
0.2837432670444005,
2.1534339875
],
[
4.590611242044401,
2.1534339875,
2.1534339875
],
[
6.460301962500001,
4.0231247079556,
2.1534339875
],
[
6.460301962500001,
2.1534339875,
0.2837432670444005
],
[
6.460301962500001,
2.1534339875,
4.0231247079556
],
[
8.3299926829556,
6.460301962500001,
6.460301962500001
],
[
6.460301962500001,
4.590611242044401,
6.460301962500001
],
[
4.590611242044401,
6.460301962500001,
6.460301962500001
],
[
6.460301962500001,
8.3299926829556,
6.460301962500001
],
[
6.460301962500001,
6.460301962500001,
4.590611242044401
],
[
6.460301962500001,
6.460301962500001,
8.3299926829556
],
[
4.0231247079556,
2.1534339875,
6.460301962500001
],
[
2.1534339875,
0.2837432670444005,
6.460301962500001
],
[
0.2837432670444005,
2.1534339875,
6.460301962500001
],
[
2.1534339875,
4.0231247079556,
6.460301962500001
],
[
2.1534339875,
2.1534339875,
4.590611242044401
],
[
2.1534339875,
2.1534339875,
8.3299926829556
],
[
4.0231247079556,
6.460301962500001,
2.1534339875
],
[
2.1534339875,
4.590611242044401,
2.1534339875
],
[
0.2837432670444005,
6.460301962500001,
2.1534339875
],
[
2.1534339875,
8.3299926829556,
2.1534339875
],
[
2.1534339875,
6.460301962500001,
0.2837432670444005
],
[
2.1534339875,
6.460301962500001,
4.0231247079556
]
] |
[
true,
true,
true
] |
Mg4Ni4S24
|
MgNiS6
|
A6BC
|
[
"Mg",
"Ni",
"S"
] |
[
0.125,
0.125,
0.75
] |
[
12,
12,
12,
12,
28,
28,
28,
28,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 32
| 3
| 0
|
[
0,
0,
0
] |
[
"carolina_materials_21344"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/5376/MD_1904663823756819606035376.json
| null |
{"_cell_formula_units_Z": "4", "_cell_volume": "639.10860303", "_chemical_formula_structural": "MgNiS6", "_chemical_formula_sum": "'Mg4 Ni4 S24'", "_symmetry_Int_Tables_number": "216", "_symmetry_space_group_name_H-M": "F-43m", "formula_pretty": "'Mg4Ni4S24'", "symmetry_dict": {"1": "'x, y, z'", "10": "'-z, y, -x'", "11": "'z, -x, -y'", "12": "'-z, -y, x'", "13": "'-z, x, -y'", "14": "'z, y, x'", "15": "'-z, -x, y'", "16": "'z, -y, -x'", "17": "'y, z, x'", "18": "'-x, -z, y'", "19": "'-y, z, -x'", "2": "'y, -x, -z'", "20": "'x, -z, -y'", "21": "'-y, -z, x'", "22": "'x, z, y'", "23": "'y, -z, -x'", "24": "'-x, z, -y'", "25": "'x+1/2, y+1/2, z'", "26": "'y+1/2, -x+1/2, -z'", "27": "'-x+1/2, -y+1/2, z'", "28": "'-y+1/2, x+1/2, -z'", "29": "'x+1/2, -y+1/2, -z'", "3": "'-x, -y, z'", "30": "'y+1/2, x+1/2, z'", "31": "'-x+1/2, y+1/2, -z'", "32": "'-y+1/2, -x+1/2, z'", "33": "'z+1/2, x+1/2, y'", "34": "'-z+1/2, y+1/2, -x'", "35": "'z+1/2, -x+1/2, -y'", "36": "'-z+1/2, -y+1/2, x'", "37": "'-z+1/2, x+1/2, -y'", "38": "'z+1/2, y+1/2, x'", "39": "'-z+1/2, -x+1/2, y'", "4": "'-y, x, -z'", "40": "'z+1/2, -y+1/2, -x'", "41": "'y+1/2, z+1/2, x'", "42": "'-x+1/2, -z+1/2, y'", "43": "'-y+1/2, z+1/2, -x'", "44": "'x+1/2, -z+1/2, -y'", "45": "'-y+1/2, -z+1/2, x'", "46": "'x+1/2, z+1/2, y'", "47": "'y+1/2, -z+1/2, -x'", "48": "'-x+1/2, z+1/2, -y'", "49": "'x+1/2, y, z+1/2'", "5": "'x, -y, -z'", "50": "'y+1/2, -x, -z+1/2'", "51": "'-x+1/2, -y, z+1/2'", "52": "'-y+1/2, x, -z+1/2'", "53": "'x+1/2, -y, -z+1/2'", "54": "'y+1/2, x, z+1/2'", "55": "'-x+1/2, y, -z+1/2'", "56": "'-y+1/2, -x, z+1/2'", "57": "'z+1/2, x, y+1/2'", "58": "'-z+1/2, y, -x+1/2'", "59": "'z+1/2, -x, -y+1/2'", "6": "'y, x, z'", "60": "'-z+1/2, -y, x+1/2'", "61": "'-z+1/2, x, -y+1/2'", "62": "'z+1/2, y, x+1/2'", "63": "'-z+1/2, -x, y+1/2'", "64": "'z+1/2, -y, -x+1/2'", "65": "'y+1/2, z, x+1/2'", "66": "'-x+1/2, -z, y+1/2'", "67": "'-y+1/2, z, -x+1/2'", "68": "'x+1/2, -z, -y+1/2'", "69": "'-y+1/2, -z, x+1/2'", "7": "'-x, y, -z'", "70": "'x+1/2, z, y+1/2'", "71": "'y+1/2, -z, -x+1/2'", "72": "'-x+1/2, z, -y+1/2'", "73": "'x, y+1/2, z+1/2'", "74": "'y, -x+1/2, -z+1/2'", "75": "'-x, -y+1/2, z+1/2'", "76": "'-y, x+1/2, -z+1/2'", "77": "'x, -y+1/2, -z+1/2'", "78": "'y, x+1/2, z+1/2'", "79": "'-x, y+1/2, -z+1/2'", "8": "'-y, -x, z'", "80": "'-y, -x+1/2, z+1/2'", "81": "'z, x+1/2, y+1/2'", "82": "'-z, y+1/2, -x+1/2'", "83": "'z, -x+1/2, -y+1/2'", "84": "'-z, -y+1/2, x+1/2'", "85": "'-z, x+1/2, -y+1/2'", "86": "'z, y+1/2, x+1/2'", "87": "'-z, -x+1/2, y+1/2'", "88": "'z, -y+1/2, -x+1/2'", "89": "'y, z+1/2, x+1/2'", "9": "'z, x, y'", "90": "'-x, -z+1/2, y+1/2'", "91": "'-y, z+1/2, -x+1/2'", "92": "'x, -z+1/2, -y+1/2'", "93": "'-y, -z+1/2, x+1/2'", "94": "'x, z+1/2, y+1/2'", "95": "'y, -z+1/2, -x+1/2'", "96": "'-x, z+1/2, -y+1/2'"}, "hash": "1904663823756819606035376336497624314641183052187278921627650425103240907852229000288532072304254077920236789589822669973177957525460500188348162919370986", "id": "MD_1904663823756819606035376"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1001713729176668764237300
|
10017137291766687642373007475228410057634665121427023742178745867361921282302365282989822641487271272134649433322304005952748212739145175382027683417572141
| 2025-04-16T21:51:00
|
DS_r2r8k3fyb6ny_0
| 1
|
VASP
|
DFT-PBE
| null |
[] |
[] | null | null | null | 1.283
| null | null | null | null | null |
CO_1157451828914127781840008
|
1157451828914127781840008401456752098446133527678951542131633118006671680252204539030451128558443872642569881618642253941542453000266797924503920612728280
|
11981772758096815797130313573438725992770524556056617290070721828817958959073365490761304764000783906043777318532213689250160442524638912395119696896740870
|
[
[
6.5411868,
0,
0
],
[
3.270593400000001,
5.664833939699439,
0
],
[
3.270593400000001,
1.8882779798998137,
5.340856657409573
]
] |
[
[
1.6352967000000005,
0.9441389899499069,
2.6704283287047863
],
[
4.905890100000001,
0.9441389899499069,
2.6704283287047863
],
[
4.905890100000001,
2.8324169698497195,
0
],
[
1.6352967000000005,
2.8324169698497195,
0
],
[
3.270593400000001,
3.7765559597996265,
2.6704283287047863
],
[
3.2705934,
0,
0
],
[
9.811780200000001,
5.66483393969944,
4.005642493057179
],
[
3.2705934000000005,
1.8882779798998133,
1.3352141643523932
],
[
0,
0,
0
],
[
6.541186800000001,
3.7765559597996265,
2.6704283287047863
]
] |
[
true,
true,
true
] |
Co6Hf2SSr
|
Co6Hf2SSr
|
A6B2CD
|
[
"Co",
"Hf",
"S",
"Sr"
] |
[
0.6,
0.2,
0.1,
0.1
] |
[
27,
27,
27,
27,
27,
27,
72,
72,
16,
38
] | 10
| 4
| 0
|
[
0,
0,
0
] |
[
"carolina_materials_63689"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/3858/MD_9146913677253004239893858.json
| null |
{"_cell_formula_units_Z": "1", "_cell_volume": "197.90403905", "_chemical_formula_structural": "SrHf2Co6S", "_chemical_formula_sum": "'Sr1 Hf2 Co6 S1'", "_symmetry_Int_Tables_number": "225", "_symmetry_space_group_name_H-M": "Fm-3m", "formula_pretty": "'Sr1Hf2Co6S1'", "symmetry_dict": {"1": "'x, y, z'", "10": "'-y, -x, x+y+z'", "11": "'-x, -z, -y'", "12": "'x, z, y'", "13": "'z, -x-y-z, x'", "14": "'-z, x+y+z, -x'", "15": "'x+y+z, -y, -z'", "16": "'-x-y-z, y, z'", "17": "'y, z, x'", "18": "'-y, -z, -x'", "19": "'-x, x+y+z, -z'", "2": "'-x, -y, -z'", "20": "'x, -x-y-z, z'", "21": "'z, y, -x-y-z'", "22": "'-z, -y, x+y+z'", "23": "'x+y+z, -x, -y'", "24": "'-x-y-z, x, y'", "25": "'x, -x-y-z, y'", "26": "'-x, x+y+z, -y'", "27": "'-z, -y, -x'", "28": "'z, y, x'", "29": "'-x-y-z, x, z'", "3": "'-z, -x, x+y+z'", "30": "'x+y+z, -x, -z'", "31": "'-y, -z, x+y+z'", "32": "'y, z, -x-y-z'", "33": "'z, x, y'", "34": "'-z, -x, -y'", "35": "'x+y+z, -z, -x'", "36": "'-x-y-z, z, x'", "37": "'y, -x-y-z, z'", "38": "'-y, x+y+z, -z'", "39": "'-x, -y, x+y+z'", "4": "'z, x, -x-y-z'", "40": "'x, y, -x-y-z'", "41": "'-x-y-z, y, x'", "42": "'x+y+z, -y, -x'", "43": "'-y, -x, -z'", "44": "'y, x, z'", "45": "'x, z, -x-y-z'", "46": "'-x, -z, x+y+z'", "47": "'-z, x+y+z, -y'", "48": "'z, -x-y-z, y'", "5": "'-x-y-z, z, y'", "6": "'x+y+z, -z, -y'", "7": "'-y, x+y+z, -x'", "8": "'y, -x-y-z, x'", "9": "'y, x, -x-y-z'"}, "hash": "914691367725300423989385857688521833841697733370231259047175603273004373010334889616439447925993888266248302990920037568441667562338444736076862636040352", "id": "MD_9146913677253004239893858"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1001707261865561775182933
|
10017072618655617751829333485855925760488606434834890375052663720445644183263674856688499862124983537420977901448452009573563344379213698969125971451750502
| 2025-04-16T20:44:11
|
DS_r2r8k3fyb6ny_0
| 1
|
VASP
|
DFT-PBE
| null |
[] |
[] | null | null | null | -1.275
| null | null | null | null | null |
CO_9008375942233924365249420
|
9008375942233924365249420608930872596730864720869520286748826009141199868051234419704338581630062766870966413373390846609039179362764923198875114608505671
|
3419203556723537427237657694244221423446854011815427735925647808135801644329166131296457504437367515787774020171789930132421657445921026526879982547376166
|
[
[
5.69976704,
0,
0
],
[
0,
5.69976704,
0
],
[
0,
0,
5.69976704
]
] |
[
[
1.42494176,
1.42494176,
1.42494176
],
[
1.42494176,
4.27482528,
4.27482528
],
[
4.27482528,
1.42494176,
4.27482528
],
[
4.27482528,
4.27482528,
1.42494176
],
[
1.42494176,
1.42494176,
4.27482528
],
[
1.42494176,
4.27482528,
1.42494176
],
[
4.27482528,
1.42494176,
1.42494176
],
[
4.27482528,
4.27482528,
4.27482528
],
[
2.84988352,
0,
0
],
[
2.84988352,
2.84988352,
2.84988352
],
[
0,
0,
2.84988352
],
[
0,
2.84988352,
0
],
[
2.84988352,
1.4296006925808256,
0
],
[
0,
1.4202828274191746,
0
],
[
1.4202828274191746,
0,
0
],
[
4.279484212580826,
0,
0
],
[
2.84988352,
0,
4.270166347419174
],
[
2.84988352,
0,
1.4296006925808256
],
[
2.84988352,
4.279484212580826,
2.84988352
],
[
0,
4.270166347419174,
2.84988352
],
[
1.4202828274191746,
2.84988352,
2.84988352
],
[
4.279484212580826,
2.84988352,
2.84988352
],
[
2.84988352,
2.84988352,
1.4202828274191746
],
[
2.84988352,
2.84988352,
4.279484212580826
],
[
0,
1.4296006925808256,
2.84988352
],
[
2.84988352,
1.4202828274191746,
2.84988352
],
[
4.270166347419174,
0,
2.84988352
],
[
1.4296006925808256,
0,
2.84988352
],
[
0,
0,
1.4202828274191746
],
[
0,
0,
4.279484212580826
],
[
0,
4.279484212580826,
0
],
[
2.84988352,
4.270166347419174,
0
],
[
4.270166347419174,
2.84988352,
0
],
[
1.4296006925808256,
2.84988352,
0
],
[
0,
2.84988352,
4.270166347419174
],
[
0,
2.84988352,
1.4296006925808256
]
] |
[
true,
true,
true
] |
H24B4Be4V4
|
BBeH6V
|
A6BCD
|
[
"B",
"Be",
"H",
"V"
] |
[
0.1111111111111111,
0.1111111111111111,
0.6666666666666666,
0.1111111111111111
] |
[
4,
4,
4,
4,
23,
23,
23,
23,
5,
5,
5,
5,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 36
| 4
| 0
|
[
0,
0,
0
] |
[
"carolina_materials_169660"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/5623/MD_1175220149845767831595623.json
| null |
{"_cell_formula_units_Z": "4", "_cell_volume": "185.17029432", "_chemical_formula_structural": "BeVBH6", "_chemical_formula_sum": "'Be4 V4 B4 H24'", "_symmetry_Int_Tables_number": "216", "_symmetry_space_group_name_H-M": "F-43m", "formula_pretty": "'Be4V4B4H24'", "symmetry_dict": {"1": "'x, y, z'", "10": "'-z, y, -x'", "11": "'z, -x, -y'", "12": "'-z, -y, x'", "13": "'-z, x, -y'", "14": "'z, y, x'", "15": "'-z, -x, y'", "16": "'z, -y, -x'", "17": "'y, z, x'", "18": "'-x, -z, y'", "19": "'-y, z, -x'", "2": "'y, -x, -z'", "20": "'x, -z, -y'", "21": "'-y, -z, x'", "22": "'x, z, y'", "23": "'y, -z, -x'", "24": "'-x, z, -y'", "25": "'x+1/2, y+1/2, z'", "26": "'y+1/2, -x+1/2, -z'", "27": "'-x+1/2, -y+1/2, z'", "28": "'-y+1/2, x+1/2, -z'", "29": "'x+1/2, -y+1/2, -z'", "3": "'-x, -y, z'", "30": "'y+1/2, x+1/2, z'", "31": "'-x+1/2, y+1/2, -z'", "32": "'-y+1/2, -x+1/2, z'", "33": "'z+1/2, x+1/2, y'", "34": "'-z+1/2, y+1/2, -x'", "35": "'z+1/2, -x+1/2, -y'", "36": "'-z+1/2, -y+1/2, x'", "37": "'-z+1/2, x+1/2, -y'", "38": "'z+1/2, y+1/2, x'", "39": "'-z+1/2, -x+1/2, y'", "4": "'-y, x, -z'", "40": "'z+1/2, -y+1/2, -x'", "41": "'y+1/2, z+1/2, x'", "42": "'-x+1/2, -z+1/2, y'", "43": "'-y+1/2, z+1/2, -x'", "44": "'x+1/2, -z+1/2, -y'", "45": "'-y+1/2, -z+1/2, x'", "46": "'x+1/2, z+1/2, y'", "47": "'y+1/2, -z+1/2, -x'", "48": "'-x+1/2, z+1/2, -y'", "49": "'x+1/2, y, z+1/2'", "5": "'x, -y, -z'", "50": "'y+1/2, -x, -z+1/2'", "51": "'-x+1/2, -y, z+1/2'", "52": "'-y+1/2, x, -z+1/2'", "53": "'x+1/2, -y, -z+1/2'", "54": "'y+1/2, x, z+1/2'", "55": "'-x+1/2, y, -z+1/2'", "56": "'-y+1/2, -x, z+1/2'", "57": "'z+1/2, x, y+1/2'", "58": "'-z+1/2, y, -x+1/2'", "59": "'z+1/2, -x, -y+1/2'", "6": "'y, x, z'", "60": "'-z+1/2, -y, x+1/2'", "61": "'-z+1/2, x, -y+1/2'", "62": "'z+1/2, y, x+1/2'", "63": "'-z+1/2, -x, y+1/2'", "64": "'z+1/2, -y, -x+1/2'", "65": "'y+1/2, z, x+1/2'", "66": "'-x+1/2, -z, y+1/2'", "67": "'-y+1/2, z, -x+1/2'", "68": "'x+1/2, -z, -y+1/2'", "69": "'-y+1/2, -z, x+1/2'", "7": "'-x, y, -z'", "70": "'x+1/2, z, y+1/2'", "71": "'y+1/2, -z, -x+1/2'", "72": "'-x+1/2, z, -y+1/2'", "73": "'x, y+1/2, z+1/2'", "74": "'y, -x+1/2, -z+1/2'", "75": "'-x, -y+1/2, z+1/2'", "76": "'-y, x+1/2, -z+1/2'", "77": "'x, -y+1/2, -z+1/2'", "78": "'y, x+1/2, z+1/2'", "79": "'-x, y+1/2, -z+1/2'", "8": "'-y, -x, z'", "80": "'-y, -x+1/2, z+1/2'", "81": "'z, x+1/2, y+1/2'", "82": "'-z, y+1/2, -x+1/2'", "83": "'z, -x+1/2, -y+1/2'", "84": "'-z, -y+1/2, x+1/2'", "85": "'-z, x+1/2, -y+1/2'", "86": "'z, y+1/2, x+1/2'", "87": "'-z, -x+1/2, y+1/2'", "88": "'z, -y+1/2, -x+1/2'", "89": "'y, z+1/2, x+1/2'", "9": "'z, x, y'", "90": "'-x, -z+1/2, y+1/2'", "91": "'-y, z+1/2, -x+1/2'", "92": "'x, -z+1/2, -y+1/2'", "93": "'-y, -z+1/2, x+1/2'", "94": "'x, z+1/2, y+1/2'", "95": "'y, -z+1/2, -x+1/2'", "96": "'-x, z+1/2, -y+1/2'"}, "hash": "1175220149845767831595623327405400388378305503590697013481460860673671166038715789416408952969674644694727576632057923069684876650444122257968752744614884", "id": "MD_1175220149845767831595623"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1001736179727593353516370
|
10017361797275933535163706625893364806638220664865300494780267512424835543322130236337592969589308498978255488480661393598086139148394625128820657407676944
| 2025-04-16T16:08:33
|
DS_r2r8k3fyb6ny_0
| 1
|
VASP
|
DFT-PBE
| null |
[] |
[] | null | null | null | 0.99
| null | null | null | null | null |
CO_5346736250456185897985794
|
5346736250456185897985794555541088181285091179794351321089584512609278481549167539361025084699296311546382857879967723506808766748622396136869630438008608
|
3526609752477176037596399326997598235820758706042229163105870588989971659455070046415383915678312219354903252433211569368713816426263225435247449099268383
|
[
[
6.98626907,
0,
0
],
[
3.4931345350000007,
6.050286492293483,
0
],
[
3.4931345350000007,
2.0167621640978286,
5.704264809096124
]
] |
[
[
0,
0,
0
],
[
10.479403605000002,
6.050286492293484,
4.278198606822093
],
[
3.4931345350000003,
2.0167621640978277,
1.426066202274031
],
[
6.9862690700000005,
4.033524328195655,
2.852132404548062
],
[
1.7465672675000004,
1.0083810820489143,
2.852132404548062
],
[
5.2397018025,
1.0083810820489143,
2.852132404548062
],
[
5.2397018025,
3.0251432461467416,
0
],
[
1.7465672675000004,
3.0251432461467416,
0
],
[
3.4931345350000007,
4.033524328195655,
2.852132404548062
],
[
3.493134535,
0,
0
]
] |
[
true,
true,
true
] |
BGa2NiZr6
|
BGa2NiZr6
|
A6B2CD
|
[
"B",
"Ga",
"Ni",
"Zr"
] |
[
0.1,
0.2,
0.1,
0.6
] |
[
5,
31,
31,
28,
40,
40,
40,
40,
40,
40
] | 10
| 4
| 0
|
[
0,
0,
0
] |
[
"carolina_materials_129620"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/9678/MD_1219945858119679636759678.json
| null |
{"_cell_formula_units_Z": "1", "_cell_volume": "241.11316611", "_chemical_formula_structural": "Zr6Ga2NiB", "_chemical_formula_sum": "'Zr6 Ga2 Ni1 B1'", "_symmetry_Int_Tables_number": "225", "_symmetry_space_group_name_H-M": "Fm-3m", "formula_pretty": "'Zr6Ga2Ni1B1'", "symmetry_dict": {"1": "'x, y, z'", "10": "'-y, -x, x+y+z'", "11": "'-x, -z, -y'", "12": "'x, z, y'", "13": "'z, -x-y-z, x'", "14": "'-z, x+y+z, -x'", "15": "'x+y+z, -y, -z'", "16": "'-x-y-z, y, z'", "17": "'y, z, x'", "18": "'-y, -z, -x'", "19": "'-x, x+y+z, -z'", "2": "'-x, -y, -z'", "20": "'x, -x-y-z, z'", "21": "'z, y, -x-y-z'", "22": "'-z, -y, x+y+z'", "23": "'x+y+z, -x, -y'", "24": "'-x-y-z, x, y'", "25": "'x, -x-y-z, y'", "26": "'-x, x+y+z, -y'", "27": "'-z, -y, -x'", "28": "'z, y, x'", "29": "'-x-y-z, x, z'", "3": "'-z, -x, x+y+z'", "30": "'x+y+z, -x, -z'", "31": "'-y, -z, x+y+z'", "32": "'y, z, -x-y-z'", "33": "'z, x, y'", "34": "'-z, -x, -y'", "35": "'x+y+z, -z, -x'", "36": "'-x-y-z, z, x'", "37": "'y, -x-y-z, z'", "38": "'-y, x+y+z, -z'", "39": "'-x, -y, x+y+z'", "4": "'z, x, -x-y-z'", "40": "'x, y, -x-y-z'", "41": "'-x-y-z, y, x'", "42": "'x+y+z, -y, -x'", "43": "'-y, -x, -z'", "44": "'y, x, z'", "45": "'x, z, -x-y-z'", "46": "'-x, -z, x+y+z'", "47": "'-z, x+y+z, -y'", "48": "'z, -x-y-z, y'", "5": "'-x-y-z, z, y'", "6": "'x+y+z, -z, -y'", "7": "'-y, x+y+z, -x'", "8": "'y, -x-y-z, x'", "9": "'y, x, -x-y-z'"}, "hash": "12199458581196796367596781497705987807568573443922780199897288106735288663133251882764328548731550760516733363320608233220825083688791297813043605732040164", "id": "MD_1219945858119679636759678"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1001739220655531158697053
|
10017392206555311586970533492152829357775603857839239993981742494264574274764076074671301667302797605289308292651213589334425276293500442300130588738943334
| 2025-04-16T16:08:56
|
DS_r2r8k3fyb6ny_0
| 1
|
VASP
|
DFT-PBE
| null |
[] |
[] | null | null | null | 1.892
| null | null | null | null | null |
CO_5720952844929327851955207
|
5720952844929327851955207153630244264052687159149598625862363349137746565345637787320025787350750460768976649920805952331946979316240428110516308997139552
|
2828880197967356966808738079881181382639624448391536735025918573032059858823783722082505204012440227455562012877853807328844535181815684621262795404283810
|
[
[
6.85340686,
0,
0
],
[
3.4267034300000008,
5.93522444323054,
0
],
[
3.4267034300000008,
1.978408147743514,
5.595783268896622
]
] |
[
[
0,
0,
0
],
[
1.7133517150000004,
0.989204073871757,
2.797891634448311
],
[
5.140055145,
0.989204073871757,
2.797891634448311
],
[
5.140055145,
2.96761222161527,
0
],
[
1.7133517150000004,
2.96761222161527,
0
],
[
3.4267034300000008,
3.956816295487027,
2.797891634448311
],
[
3.42670343,
0,
0
],
[
6.85340686,
3.956816295487027,
2.797891634448311
],
[
10.280110290000001,
5.935224443230541,
4.196837451672467
],
[
3.42670343,
1.9784081477435136,
1.3989458172241556
]
] |
[
true,
true,
true
] |
BeIr6SiTe2
|
BeIr6SiTe2
|
A6B2CD
|
[
"Be",
"Ir",
"Si",
"Te"
] |
[
0.1,
0.6,
0.1,
0.2
] |
[
4,
77,
77,
77,
77,
77,
77,
14,
52,
52
] | 10
| 4
| 0
|
[
0,
0,
0
] |
[
"carolina_materials_181284"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/7817/MD_8911175869871312910147817.json
| null |
{"_cell_formula_units_Z": "1", "_cell_volume": "227.61692278", "_chemical_formula_structural": "BeSi(TeIr3)2", "_chemical_formula_sum": "'Be1 Si1 Te2 Ir6'", "_symmetry_Int_Tables_number": "225", "_symmetry_space_group_name_H-M": "Fm-3m", "formula_pretty": "'Be1Si1Te2Ir6'", "symmetry_dict": {"1": "'x, y, z'", "10": "'-y, -x, x+y+z'", "11": "'-x, -z, -y'", "12": "'x, z, y'", "13": "'z, -x-y-z, x'", "14": "'-z, x+y+z, -x'", "15": "'x+y+z, -y, -z'", "16": "'-x-y-z, y, z'", "17": "'y, z, x'", "18": "'-y, -z, -x'", "19": "'-x, x+y+z, -z'", "2": "'-x, -y, -z'", "20": "'x, -x-y-z, z'", "21": "'z, y, -x-y-z'", "22": "'-z, -y, x+y+z'", "23": "'x+y+z, -x, -y'", "24": "'-x-y-z, x, y'", "25": "'x, -x-y-z, y'", "26": "'-x, x+y+z, -y'", "27": "'-z, -y, -x'", "28": "'z, y, x'", "29": "'-x-y-z, x, z'", "3": "'-z, -x, x+y+z'", "30": "'x+y+z, -x, -z'", "31": "'-y, -z, x+y+z'", "32": "'y, z, -x-y-z'", "33": "'z, x, y'", "34": "'-z, -x, -y'", "35": "'x+y+z, -z, -x'", "36": "'-x-y-z, z, x'", "37": "'y, -x-y-z, z'", "38": "'-y, x+y+z, -z'", "39": "'-x, -y, x+y+z'", "4": "'z, x, -x-y-z'", "40": "'x, y, -x-y-z'", "41": "'-x-y-z, y, x'", "42": "'x+y+z, -y, -x'", "43": "'-y, -x, -z'", "44": "'y, x, z'", "45": "'x, z, -x-y-z'", "46": "'-x, -z, x+y+z'", "47": "'-z, x+y+z, -y'", "48": "'z, -x-y-z, y'", "5": "'-x-y-z, z, y'", "6": "'x+y+z, -z, -y'", "7": "'-y, x+y+z, -x'", "8": "'y, -x-y-z, x'", "9": "'y, x, -x-y-z'"}, "hash": "8911175869871312910147817813766928588627124646844742299933060652940891537270314806734654081810065829337368638858891680920100308258268680942199294247410076", "id": "MD_8911175869871312910147817"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1001705531335290732880905
|
10017055313352907328809050740155945029358056209265155466520322078736508402270624122182131686050125155922228962254232018284288284070086747068606899800334564
| 2025-04-17T18:06:06
|
DS_r2r8k3fyb6ny_0
| 1
|
VASP
|
DFT-PBE
| null |
[] |
[] | null | null | null | 2.361
| null | null | null | null | null |
CO_5168376497607200380044645
|
5168376497607200380044645303796693800823287255559348787499375843968582696553786860038530016765373425934482680834746924448144336648550475694722403034584143
|
673109987592651635899371267220166346016545704302609112159849405685572839911874525884228931112551036371771946511491043480855277388855709902682777638966062
|
[
[
6.15056074,
0,
0
],
[
3.0752803704806166,
5.32654103979134,
0
],
[
3.0752796695193716,
1.7755138148305423,
5.021911434228159
]
] |
[
[
6.150560221457079,
5.2610288751448895,
3.720109405618111
],
[
6.150560558542911,
1.8410259794769932,
1.3018020286100485
],
[
7.631465449778689,
4.40602810250694,
1.3018020286100485
],
[
4.669655330221301,
2.6960267521149426,
3.720109405618111
],
[
7.631465112229974,
2.6960267521149426,
3.720109405618111
],
[
4.669655667770015,
4.40602810250694,
1.3018020286100485
],
[
0,
0,
0
],
[
6.1505603899999945,
3.551027427310941,
2.5109557171140797
],
[
9.225840584999991,
5.326541140966412,
3.76643357567112
],
[
3.0752801949999973,
1.7755137136554704,
1.2554778585570399
]
] |
[
true,
true,
true
] |
C6CdNbPb2
|
C6CdNbPb2
|
A6B2CD
|
[
"C",
"Cd",
"Nb",
"Pb"
] |
[
0.6,
0.1,
0.1,
0.2
] |
[
6,
6,
6,
6,
6,
6,
48,
41,
82,
82
] | 10
| 4
| 0
|
[
0,
0,
0
] |
[
"carolina_materials_199792"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/9809/MD_7773830549620531564109809.json
| null |
{"_cell_formula_units_Z": "1", "_cell_volume": "164.52391583", "_chemical_formula_structural": "NbCd(PbC3)2", "_chemical_formula_sum": "'Nb1 Cd1 Pb2 C6'", "_symmetry_Int_Tables_number": "225", "_symmetry_space_group_name_H-M": "Fm-3m", "formula_pretty": "'Nb1Cd1Pb2C6'", "symmetry_dict": {"1": "'x, y, z'", "10": "'-y, -x, x+y+z'", "11": "'-x, -z, -y'", "12": "'x, z, y'", "13": "'z, -x-y-z, x'", "14": "'-z, x+y+z, -x'", "15": "'x+y+z, -y, -z'", "16": "'-x-y-z, y, z'", "17": "'y, z, x'", "18": "'-y, -z, -x'", "19": "'-x, x+y+z, -z'", "2": "'-x, -y, -z'", "20": "'x, -x-y-z, z'", "21": "'z, y, -x-y-z'", "22": "'-z, -y, x+y+z'", "23": "'x+y+z, -x, -y'", "24": "'-x-y-z, x, y'", "25": "'x, -x-y-z, y'", "26": "'-x, x+y+z, -y'", "27": "'-z, -y, -x'", "28": "'z, y, x'", "29": "'-x-y-z, x, z'", "3": "'-z, -x, x+y+z'", "30": "'x+y+z, -x, -z'", "31": "'-y, -z, x+y+z'", "32": "'y, z, -x-y-z'", "33": "'z, x, y'", "34": "'-z, -x, -y'", "35": "'x+y+z, -z, -x'", "36": "'-x-y-z, z, x'", "37": "'y, -x-y-z, z'", "38": "'-y, x+y+z, -z'", "39": "'-x, -y, x+y+z'", "4": "'z, x, -x-y-z'", "40": "'x, y, -x-y-z'", "41": "'-x-y-z, y, x'", "42": "'x+y+z, -y, -x'", "43": "'-y, -x, -z'", "44": "'y, x, z'", "45": "'x, z, -x-y-z'", "46": "'-x, -z, x+y+z'", "47": "'-z, x+y+z, -y'", "48": "'z, -x-y-z, y'", "5": "'-x-y-z, z, y'", "6": "'x+y+z, -z, -y'", "7": "'-y, x+y+z, -x'", "8": "'y, -x-y-z, x'", "9": "'y, x, -x-y-z'"}, "hash": "7773830549620531564109809906556541454846965072125629790338100291412489211226758068207240386817168180066722173546627972649378208836278073236585900005688334", "id": "MD_7773830549620531564109809"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1001739014171806541087428
|
10017390141718065410874285555467944286808269490923808561182296123640725467891601519393939636123332515618029110217762579025815855746711811915053858363582796
| 2025-04-16T18:27:49
|
DS_r2r8k3fyb6ny_0
| 1
|
VASP
|
DFT-PBE
| null |
[] |
[] | null | null | null | 0.143
| null | null | null | null | null |
CO_4627010443129993480186431
|
4627010443129993480186431773228378359177431728311269136227329825909159995091262784597602061181142930824598687369816859354686912893698624040093016850194990
|
9362537263190880577922227564323285631396872003170343854768941419334069003334164138859347039021223031833228089205410436787185941505138804754115318846744702
|
[
[
6.39888949,
0,
0
],
[
3.1994447478950447,
5.541600171404467,
0
],
[
3.199444152104946,
1.84720017179471,
5.224671070739887
]
] |
[
[
9.598333792499993,
5.541600257399383,
3.918503303054915
],
[
3.1994445974999977,
1.8472000857997943,
1.3061677676849717
],
[
0,
0,
0
],
[
1.599722076052473,
0.923600085897355,
2.6123355353699433
],
[
4.799166821052474,
0.923600085897355,
2.6123355353699433
],
[
4.799167118947523,
2.7708000857022337,
0
],
[
1.5997223739475224,
2.7708000857022337,
0
],
[
3.199444449999995,
3.6944001715995887,
2.6123355353699433
],
[
3.199444745,
0,
0
],
[
6.398889194999995,
3.6944001715995887,
2.6123355353699433
]
] |
[
true,
true,
true
] |
Al2MgPd6Ta
|
Al2MgPd6Ta
|
A6B2CD
|
[
"Al",
"Mg",
"Pd",
"Ta"
] |
[
0.2,
0.1,
0.6,
0.1
] |
[
13,
13,
12,
46,
46,
46,
46,
46,
46,
73
] | 10
| 4
| 0
|
[
0,
0,
0
] |
[
"carolina_materials_43192"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/7356/MD_7569676597984857586177356.json
| null |
{"_cell_formula_units_Z": "1", "_cell_volume": "185.26729116", "_chemical_formula_structural": "MgTa(AlPd3)2", "_chemical_formula_sum": "'Mg1 Ta1 Al2 Pd6'", "_symmetry_Int_Tables_number": "225", "_symmetry_space_group_name_H-M": "Fm-3m", "formula_pretty": "'Mg1Ta1Al2Pd6'", "symmetry_dict": {"1": "'x, y, z'", "10": "'-y, -x, x+y+z'", "11": "'-x, -z, -y'", "12": "'x, z, y'", "13": "'z, -x-y-z, x'", "14": "'-z, x+y+z, -x'", "15": "'x+y+z, -y, -z'", "16": "'-x-y-z, y, z'", "17": "'y, z, x'", "18": "'-y, -z, -x'", "19": "'-x, x+y+z, -z'", "2": "'-x, -y, -z'", "20": "'x, -x-y-z, z'", "21": "'z, y, -x-y-z'", "22": "'-z, -y, x+y+z'", "23": "'x+y+z, -x, -y'", "24": "'-x-y-z, x, y'", "25": "'x, -x-y-z, y'", "26": "'-x, x+y+z, -y'", "27": "'-z, -y, -x'", "28": "'z, y, x'", "29": "'-x-y-z, x, z'", "3": "'-z, -x, x+y+z'", "30": "'x+y+z, -x, -z'", "31": "'-y, -z, x+y+z'", "32": "'y, z, -x-y-z'", "33": "'z, x, y'", "34": "'-z, -x, -y'", "35": "'x+y+z, -z, -x'", "36": "'-x-y-z, z, x'", "37": "'y, -x-y-z, z'", "38": "'-y, x+y+z, -z'", "39": "'-x, -y, x+y+z'", "4": "'z, x, -x-y-z'", "40": "'x, y, -x-y-z'", "41": "'-x-y-z, y, x'", "42": "'x+y+z, -y, -x'", "43": "'-y, -x, -z'", "44": "'y, x, z'", "45": "'x, z, -x-y-z'", "46": "'-x, -z, x+y+z'", "47": "'-z, x+y+z, -y'", "48": "'z, -x-y-z, y'", "5": "'-x-y-z, z, y'", "6": "'x+y+z, -z, -y'", "7": "'-y, x+y+z, -x'", "8": "'y, -x-y-z, x'", "9": "'y, x, -x-y-z'"}, "hash": "7569676597984857586177356725633996430422048599325112576977658295979488330066589786691312415937237372161682579969752707102683094737717036489372523907077302", "id": "MD_7569676597984857586177356"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1001762711853471987864095
|
10017627118534719878640950803864864179257001228427387692382925265377094649648952188168955722014578393399200509729225862874740389779790155827489101115503964
| 2025-04-16T20:57:06
|
DS_r2r8k3fyb6ny_0
| 1
|
VASP
|
DFT-PBE
| null |
[] |
[] | null | null | null | 1.502
| null | null | null | null | null |
CO_3148814603188429037577696
|
3148814603188429037577696825467457289786276622184899514051913264840728145296018621058731990044569694815192250017088416739260985799282910031873148354884314
|
4531225201089383711086575026728871792353664062079390251053330426910094237346955101970005035707043560826831184091119810101003127138646379703364234293570957
|
[
[
9.19324234,
0,
0
],
[
0,
9.19324234,
0
],
[
0,
0,
9.19324234
]
] |
[
[
4.59662117,
2.7989045103297694,
0
],
[
0,
1.7977166596702308,
0
],
[
1.7977166596702308,
0,
0
],
[
7.395525680329769,
0,
0
],
[
4.59662117,
0,
6.3943378296702305
],
[
4.59662117,
0,
2.7989045103297694
],
[
4.59662117,
7.395525680329769,
4.59662117
],
[
0,
6.3943378296702305,
4.59662117
],
[
1.7977166596702308,
4.59662117,
4.59662117
],
[
7.395525680329769,
4.59662117,
4.59662117
],
[
4.59662117,
4.59662117,
1.7977166596702308
],
[
4.59662117,
4.59662117,
7.395525680329769
],
[
0,
2.7989045103297694,
4.59662117
],
[
4.59662117,
1.7977166596702308,
4.59662117
],
[
6.3943378296702305,
0,
4.59662117
],
[
2.7989045103297694,
0,
4.59662117
],
[
0,
0,
1.7977166596702308
],
[
0,
0,
7.395525680329769
],
[
0,
7.395525680329769,
0
],
[
4.59662117,
6.3943378296702305,
0
],
[
6.3943378296702305,
4.59662117,
0
],
[
2.7989045103297694,
4.59662117,
0
],
[
0,
4.59662117,
6.3943378296702305
],
[
0,
4.59662117,
2.7989045103297694
],
[
0.29078335840328073,
2.298310585,
6.894931755
],
[
2.298310585,
2.298310585,
8.902458981596718
],
[
4.305837811596719,
2.298310585,
6.894931755
],
[
2.298310585,
2.298310585,
4.88740452840328
],
[
2.298310585,
0.29078335840328073,
6.894931755
],
[
2.298310585,
4.305837811596719,
6.894931755
],
[
0.29078335840328073,
6.894931755,
2.298310585
],
[
2.298310585,
6.894931755,
4.305837811596719
],
[
4.305837811596719,
6.894931755,
2.298310585
],
[
2.298310585,
6.894931755,
0.29078335840328073
],
[
2.298310585,
4.88740452840328,
2.298310585
],
[
2.298310585,
8.902458981596718,
2.298310585
],
[
4.88740452840328,
2.298310585,
2.298310585
],
[
6.894931755,
2.298310585,
4.305837811596719
],
[
8.902458981596718,
2.298310585,
2.298310585
],
[
6.894931755,
2.298310585,
0.29078335840328073
],
[
6.894931755,
0.29078335840328073,
2.298310585
],
[
6.894931755,
4.305837811596719,
2.298310585
],
[
4.88740452840328,
6.894931755,
6.894931755
],
[
6.894931755,
6.894931755,
8.902458981596718
],
[
8.902458981596718,
6.894931755,
6.894931755
],
[
6.894931755,
6.894931755,
4.88740452840328
],
[
6.894931755,
4.88740452840328,
6.894931755
],
[
6.894931755,
8.902458981596718,
6.894931755
],
[
4.59662117,
0,
0
],
[
4.59662117,
4.59662117,
4.59662117
],
[
0,
0,
4.59662117
],
[
0,
4.59662117,
0
],
[
2.298310585,
2.298310585,
2.298310585
],
[
2.298310585,
6.894931755,
6.894931755
],
[
6.894931755,
2.298310585,
6.894931755
],
[
6.894931755,
6.894931755,
2.298310585
]
] |
[
true,
true,
true
] |
H4Hg4Li24Nb24
|
HHgLi6Nb6
|
A6B6CD
|
[
"H",
"Hg",
"Li",
"Nb"
] |
[
0.07142857142857142,
0.07142857142857142,
0.42857142857142855,
0.42857142857142855
] |
[
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
80,
80,
80,
80,
1,
1,
1,
1
] | 56
| 4
| 0
|
[
0,
0,
0
] |
[
"carolina_materials_115886"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/7733/MD_4701560628036606976927733.json
| null |
{"_cell_formula_units_Z": "4", "_cell_volume": "776.97335504", "_chemical_formula_structural": "Li6Nb6HgH", "_chemical_formula_sum": "'Li24 Nb24 Hg4 H4'", "_symmetry_Int_Tables_number": "216", "_symmetry_space_group_name_H-M": "F-43m", "formula_pretty": "'Li24Nb24Hg4H4'", "symmetry_dict": {"1": "'x, y, z'", "10": "'-z, y, -x'", "11": "'z, -x, -y'", "12": "'-z, -y, x'", "13": "'-z, x, -y'", "14": "'z, y, x'", "15": "'-z, -x, y'", "16": "'z, -y, -x'", "17": "'y, z, x'", "18": "'-x, -z, y'", "19": "'-y, z, -x'", "2": "'y, -x, -z'", "20": "'x, -z, -y'", "21": "'-y, -z, x'", "22": "'x, z, y'", "23": "'y, -z, -x'", "24": "'-x, z, -y'", "25": "'x+1/2, y+1/2, z'", "26": "'y+1/2, -x+1/2, -z'", "27": "'-x+1/2, -y+1/2, z'", "28": "'-y+1/2, x+1/2, -z'", "29": "'x+1/2, -y+1/2, -z'", "3": "'-x, -y, z'", "30": "'y+1/2, x+1/2, z'", "31": "'-x+1/2, y+1/2, -z'", "32": "'-y+1/2, -x+1/2, z'", "33": "'z+1/2, x+1/2, y'", "34": "'-z+1/2, y+1/2, -x'", "35": "'z+1/2, -x+1/2, -y'", "36": "'-z+1/2, -y+1/2, x'", "37": "'-z+1/2, x+1/2, -y'", "38": "'z+1/2, y+1/2, x'", "39": "'-z+1/2, -x+1/2, y'", "4": "'-y, x, -z'", "40": "'z+1/2, -y+1/2, -x'", "41": "'y+1/2, z+1/2, x'", "42": "'-x+1/2, -z+1/2, y'", "43": "'-y+1/2, z+1/2, -x'", "44": "'x+1/2, -z+1/2, -y'", "45": "'-y+1/2, -z+1/2, x'", "46": "'x+1/2, z+1/2, y'", "47": "'y+1/2, -z+1/2, -x'", "48": "'-x+1/2, z+1/2, -y'", "49": "'x+1/2, y, z+1/2'", "5": "'x, -y, -z'", "50": "'y+1/2, -x, -z+1/2'", "51": "'-x+1/2, -y, z+1/2'", "52": "'-y+1/2, x, -z+1/2'", "53": "'x+1/2, -y, -z+1/2'", "54": "'y+1/2, x, z+1/2'", "55": "'-x+1/2, y, -z+1/2'", "56": "'-y+1/2, -x, z+1/2'", "57": "'z+1/2, x, y+1/2'", "58": "'-z+1/2, y, -x+1/2'", "59": "'z+1/2, -x, -y+1/2'", "6": "'y, x, z'", "60": "'-z+1/2, -y, x+1/2'", "61": "'-z+1/2, x, -y+1/2'", "62": "'z+1/2, y, x+1/2'", "63": "'-z+1/2, -x, y+1/2'", "64": "'z+1/2, -y, -x+1/2'", "65": "'y+1/2, z, x+1/2'", "66": "'-x+1/2, -z, y+1/2'", "67": "'-y+1/2, z, -x+1/2'", "68": "'x+1/2, -z, -y+1/2'", "69": "'-y+1/2, -z, x+1/2'", "7": "'-x, y, -z'", "70": "'x+1/2, z, y+1/2'", "71": "'y+1/2, -z, -x+1/2'", "72": "'-x+1/2, z, -y+1/2'", "73": "'x, y+1/2, z+1/2'", "74": "'y, -x+1/2, -z+1/2'", "75": "'-x, -y+1/2, z+1/2'", "76": "'-y, x+1/2, -z+1/2'", "77": "'x, -y+1/2, -z+1/2'", "78": "'y, x+1/2, z+1/2'", "79": "'-x, y+1/2, -z+1/2'", "8": "'-y, -x, z'", "80": "'-y, -x+1/2, z+1/2'", "81": "'z, x+1/2, y+1/2'", "82": "'-z, y+1/2, -x+1/2'", "83": "'z, -x+1/2, -y+1/2'", "84": "'-z, -y+1/2, x+1/2'", "85": "'-z, x+1/2, -y+1/2'", "86": "'z, y+1/2, x+1/2'", "87": "'-z, -x+1/2, y+1/2'", "88": "'z, -y+1/2, -x+1/2'", "89": "'y, z+1/2, x+1/2'", "9": "'z, x, y'", "90": "'-x, -z+1/2, y+1/2'", "91": "'-y, z+1/2, -x+1/2'", "92": "'x, -z+1/2, -y+1/2'", "93": "'-y, -z+1/2, x+1/2'", "94": "'x, z+1/2, y+1/2'", "95": "'y, -z+1/2, -x+1/2'", "96": "'-x, z+1/2, -y+1/2'"}, "hash": "4701560628036606976927733043812829400668711094169245360186789379707185918095816887015682008754488233339707013136704805240822148753924005721624092711568252", "id": "MD_4701560628036606976927733"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1001773800966926789848556
|
10017738009669267898485563297733441031112090751987525798365291189246582510995291852735992076582885776593440874892797895857323656706736351005950472360904080
| 2025-04-16T18:52:09
|
DS_r2r8k3fyb6ny_0
| 1
|
VASP
|
DFT-PBE
| null |
[] |
[] | null | null | null | -1.224
| null | null | null | null | null |
CO_3057217799644962679156547
|
3057217799644962679156547569824805391231643204994043152315180099720628463050667279161379330228878427636011752980909643349458897655807349969236843736726732
|
5724803749641311607435523007692777890939832057600220934549105677944591888382174413436827407007218508971170402446553400092926627139596118595514180966449750
|
[
[
6.18990972,
0,
0
],
[
3.094954860000001,
5.360619064652221,
0
],
[
3.094954860000001,
1.786873021550741,
5.054040122631298
]
] |
[
[
0,
0,
0
],
[
6.189909720000001,
3.573746043101481,
2.527020061315649
],
[
6.189909720000002,
5.351301593968648,
3.783941645269611
],
[
6.189909720000001,
1.7961904922343148,
1.2700984773616866
],
[
7.729317983689009,
4.462523818535065,
1.2700984773616866
],
[
4.650501456310993,
2.6849682676678985,
3.783941645269611
],
[
7.729317983689009,
2.6849682676678985,
3.783941645269611
],
[
4.650501456310994,
4.462523818535065,
1.2700984773616866
],
[
9.284864580000002,
5.360619064652222,
3.7905300919734732
],
[
3.0949548600000005,
1.7868730215507405,
1.2635100306578244
]
] |
[
true,
true,
true
] |
AgCdF6Ni2
|
AgCdF6Ni2
|
A6B2CD
|
[
"Ag",
"Cd",
"F",
"Ni"
] |
[
0.1,
0.1,
0.6,
0.2
] |
[
47,
48,
9,
9,
9,
9,
9,
9,
28,
28
] | 10
| 4
| 0
|
[
0,
0,
0
] |
[
"carolina_materials_74991"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/4077/MD_7188591818986274573474077.json
| null |
{"_cell_formula_units_Z": "1", "_cell_volume": "167.70188581", "_chemical_formula_structural": "CdNi2AgF6", "_chemical_formula_sum": "'Cd1 Ni2 Ag1 F6'", "_symmetry_Int_Tables_number": "225", "_symmetry_space_group_name_H-M": "Fm-3m", "formula_pretty": "'Cd1Ni2Ag1F6'", "symmetry_dict": {"1": "'x, y, z'", "10": "'-y, -x, x+y+z'", "11": "'-x, -z, -y'", "12": "'x, z, y'", "13": "'z, -x-y-z, x'", "14": "'-z, x+y+z, -x'", "15": "'x+y+z, -y, -z'", "16": "'-x-y-z, y, z'", "17": "'y, z, x'", "18": "'-y, -z, -x'", "19": "'-x, x+y+z, -z'", "2": "'-x, -y, -z'", "20": "'x, -x-y-z, z'", "21": "'z, y, -x-y-z'", "22": "'-z, -y, x+y+z'", "23": "'x+y+z, -x, -y'", "24": "'-x-y-z, x, y'", "25": "'x, -x-y-z, y'", "26": "'-x, x+y+z, -y'", "27": "'-z, -y, -x'", "28": "'z, y, x'", "29": "'-x-y-z, x, z'", "3": "'-z, -x, x+y+z'", "30": "'x+y+z, -x, -z'", "31": "'-y, -z, x+y+z'", "32": "'y, z, -x-y-z'", "33": "'z, x, y'", "34": "'-z, -x, -y'", "35": "'x+y+z, -z, -x'", "36": "'-x-y-z, z, x'", "37": "'y, -x-y-z, z'", "38": "'-y, x+y+z, -z'", "39": "'-x, -y, x+y+z'", "4": "'z, x, -x-y-z'", "40": "'x, y, -x-y-z'", "41": "'-x-y-z, y, x'", "42": "'x+y+z, -y, -x'", "43": "'-y, -x, -z'", "44": "'y, x, z'", "45": "'x, z, -x-y-z'", "46": "'-x, -z, x+y+z'", "47": "'-z, x+y+z, -y'", "48": "'z, -x-y-z, y'", "5": "'-x-y-z, z, y'", "6": "'x+y+z, -z, -y'", "7": "'-y, x+y+z, -x'", "8": "'y, -x-y-z, x'", "9": "'y, x, -x-y-z'"}, "hash": "7188591818986274573474077378784229300319663830885510568194969820295282463739790504888210041692514361173662352375609894702506782511268307647675476050759623", "id": "MD_7188591818986274573474077"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1001793859096771502906851
|
1001793859096771502906851029733346505918065789895942728670354902251860010551170691504060645849514205672548784977240757714752687381630434023898809249009832
| 2025-04-16T16:05:18
|
DS_r2r8k3fyb6ny_0
| 1
|
VASP
|
DFT-PBE
| null |
[] |
[] | null | null | null | -0.832
| null | null | null | null | null |
CO_2081249910923924154806933
|
208124991092392415480693348255174587279075925499370843166036494622442097669385619318823336135956767122636557421730758972115554968560387082274568502847868
|
6623684232255046179456566412269790394379108740207779012726980113017048481304295886269148918589743548401927344349620743605295460683686466550246569180287594
|
[
[
7.07529121,
0,
0
],
[
0,
7.07529121,
0
],
[
0,
0,
7.07529121
]
] |
[
[
3.537645605,
0,
5.448876119070539
],
[
0,
0,
5.164060695929461
],
[
1.9112305140705386,
0,
0
],
[
5.164060695929461,
0,
0
],
[
3.537645605,
5.448876119070539,
0
],
[
3.537645605,
1.6264150909294612,
0
],
[
3.537645605,
3.537645605,
1.9112305140705386
],
[
0,
3.537645605,
1.6264150909294612
],
[
1.9112305140705386,
3.537645605,
3.537645605
],
[
5.164060695929461,
3.537645605,
3.537645605
],
[
3.537645605,
1.9112305140705386,
3.537645605
],
[
3.537645605,
5.164060695929461,
3.537645605
],
[
0,
0,
1.9112305140705386
],
[
3.537645605,
0,
1.6264150909294612
],
[
5.448876119070539,
0,
3.537645605
],
[
1.6264150909294612,
0,
3.537645605
],
[
0,
5.448876119070539,
3.537645605
],
[
0,
1.6264150909294612,
3.537645605
],
[
0,
3.537645605,
5.448876119070539
],
[
3.537645605,
3.537645605,
5.164060695929461
],
[
5.448876119070539,
3.537645605,
0
],
[
1.6264150909294612,
3.537645605,
0
],
[
0,
1.9112305140705386,
0
],
[
0,
5.164060695929461,
0
],
[
0,
5.3064684075,
5.3064684075
],
[
1.7688228025,
0,
5.3064684075
],
[
0,
1.7688228025,
5.3064684075
],
[
5.3064684075,
0,
5.3064684075
],
[
1.7688228025,
5.3064684075,
0
],
[
1.7688228025,
1.7688228025,
0
],
[
0,
1.7688228025,
1.7688228025
],
[
1.7688228025,
3.537645605,
1.7688228025
],
[
0,
5.3064684075,
1.7688228025
],
[
5.3064684075,
3.537645605,
1.7688228025
],
[
1.7688228025,
1.7688228025,
3.537645605
],
[
1.7688228025,
5.3064684075,
3.537645605
],
[
3.537645605,
5.3064684075,
1.7688228025
],
[
5.3064684075,
0,
1.7688228025
],
[
3.537645605,
1.7688228025,
1.7688228025
],
[
1.7688228025,
0,
1.7688228025
],
[
5.3064684075,
5.3064684075,
3.537645605
],
[
5.3064684075,
1.7688228025,
3.537645605
],
[
3.537645605,
1.7688228025,
5.3064684075
],
[
5.3064684075,
3.537645605,
5.3064684075
],
[
3.537645605,
5.3064684075,
5.3064684075
],
[
1.7688228025,
3.537645605,
5.3064684075
],
[
5.3064684075,
1.7688228025,
0
],
[
5.3064684075,
5.3064684075,
0
],
[
0,
0,
0
],
[
0,
3.537645605,
3.537645605
],
[
3.537645605,
0,
3.537645605
],
[
3.537645605,
3.537645605,
0
]
] |
[
true,
true,
true
] |
B24Cl4N24
|
B6ClN6
|
A6B6C
|
[
"B",
"Cl",
"N"
] |
[
0.46153846153846156,
0.07692307692307693,
0.46153846153846156
] |
[
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
17,
17,
17,
17
] | 52
| 3
| 0
|
[
0,
0,
0
] |
[
"carolina_materials_35897"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/0015/MD_1139117465694839969830015.json
| null |
{"_cell_formula_units_Z": "4", "_cell_volume": "354.18727877", "_chemical_formula_structural": "B6N6Cl", "_chemical_formula_sum": "'B24 N24 Cl4'", "_symmetry_Int_Tables_number": "225", "_symmetry_space_group_name_H-M": "Fm-3m", "formula_pretty": "'B24N24Cl4'", "symmetry_dict": {"1": "'x, y, z'", "10": "'-x, y, z'", "100": "'y+1/2, -x, -z+1/2'", "101": "'-x+1/2, -y, z+1/2'", "102": "'x+1/2, y, -z+1/2'", "103": "'y+1/2, -x, z+1/2'", "104": "'-y+1/2, x, -z+1/2'", "105": "'x+1/2, -y, -z+1/2'", "106": "'-x+1/2, y, z+1/2'", "107": "'-y+1/2, -x, -z+1/2'", "108": "'y+1/2, x, z+1/2'", "109": "'-x+1/2, y, -z+1/2'", "11": "'-y, -x, -z'", "110": "'x+1/2, -y, z+1/2'", "111": "'y+1/2, x, -z+1/2'", "112": "'-y+1/2, -x, z+1/2'", "113": "'z+1/2, x, y+1/2'", "114": "'-z+1/2, -x, -y+1/2'", "115": "'z+1/2, -y, x+1/2'", "116": "'-z+1/2, y, -x+1/2'", "117": "'z+1/2, -x, -y+1/2'", "118": "'-z+1/2, x, y+1/2'", "119": "'z+1/2, y, -x+1/2'", "12": "'y, x, z'", "120": "'-z+1/2, -y, x+1/2'", "121": "'-z+1/2, x, -y+1/2'", "122": "'z+1/2, -x, y+1/2'", "123": "'-z+1/2, -y, -x+1/2'", "124": "'z+1/2, y, x+1/2'", "125": "'-z+1/2, -x, y+1/2'", "126": "'z+1/2, x, -y+1/2'", "127": "'-z+1/2, y, x+1/2'", "128": "'z+1/2, -y, -x+1/2'", "129": "'y+1/2, z, x+1/2'", "13": "'-x, y, -z'", "130": "'-y+1/2, -z, -x+1/2'", "131": "'x+1/2, z, -y+1/2'", "132": "'-x+1/2, -z, y+1/2'", "133": "'-y+1/2, z, -x+1/2'", "134": "'y+1/2, -z, x+1/2'", "135": "'-x+1/2, z, y+1/2'", "136": "'x+1/2, -z, -y+1/2'", "137": "'-y+1/2, -z, x+1/2'", "138": "'y+1/2, z, -x+1/2'", "139": "'-x+1/2, -z, -y+1/2'", "14": "'x, -y, z'", "140": "'x+1/2, z, y+1/2'", "141": "'y+1/2, -z, -x+1/2'", "142": "'-y+1/2, z, x+1/2'", "143": "'x+1/2, -z, y+1/2'", "144": "'-x+1/2, z, -y+1/2'", "145": "'x, y+1/2, z+1/2'", "146": "'-x, -y+1/2, -z+1/2'", "147": "'-y, x+1/2, z+1/2'", "148": "'y, -x+1/2, -z+1/2'", "149": "'-x, -y+1/2, z+1/2'", "15": "'y, x, -z'", "150": "'x, y+1/2, -z+1/2'", "151": "'y, -x+1/2, z+1/2'", "152": "'-y, x+1/2, -z+1/2'", "153": "'x, -y+1/2, -z+1/2'", "154": "'-x, y+1/2, z+1/2'", "155": "'-y, -x+1/2, -z+1/2'", "156": "'y, x+1/2, z+1/2'", "157": "'-x, y+1/2, -z+1/2'", "158": "'x, -y+1/2, z+1/2'", "159": "'y, x+1/2, -z+1/2'", "16": "'-y, -x, z'", "160": "'-y, -x+1/2, z+1/2'", "161": "'z, x+1/2, y+1/2'", "162": "'-z, -x+1/2, -y+1/2'", "163": "'z, -y+1/2, x+1/2'", "164": "'-z, y+1/2, -x+1/2'", "165": "'z, -x+1/2, -y+1/2'", "166": "'-z, x+1/2, y+1/2'", "167": "'z, y+1/2, -x+1/2'", "168": "'-z, -y+1/2, x+1/2'", "169": "'-z, x+1/2, -y+1/2'", "17": "'z, x, y'", "170": "'z, -x+1/2, y+1/2'", "171": "'-z, -y+1/2, -x+1/2'", "172": "'z, y+1/2, x+1/2'", "173": "'-z, -x+1/2, y+1/2'", "174": "'z, x+1/2, -y+1/2'", "175": "'-z, y+1/2, x+1/2'", "176": "'z, -y+1/2, -x+1/2'", "177": "'y, z+1/2, x+1/2'", "178": "'-y, -z+1/2, -x+1/2'", "179": "'x, z+1/2, -y+1/2'", "18": "'-z, -x, -y'", "180": "'-x, -z+1/2, y+1/2'", "181": "'-y, z+1/2, -x+1/2'", "182": "'y, -z+1/2, x+1/2'", "183": "'-x, z+1/2, y+1/2'", "184": "'x, -z+1/2, -y+1/2'", "185": "'-y, -z+1/2, x+1/2'", "186": "'y, z+1/2, -x+1/2'", "187": "'-x, -z+1/2, -y+1/2'", "188": "'x, z+1/2, y+1/2'", "189": "'y, -z+1/2, -x+1/2'", "19": "'z, -y, x'", "190": "'-y, z+1/2, x+1/2'", "191": "'x, -z+1/2, y+1/2'", "192": "'-x, z+1/2, -y+1/2'", "2": "'-x, -y, -z'", "20": "'-z, y, -x'", "21": "'z, -x, -y'", "22": "'-z, x, y'", "23": "'z, y, -x'", "24": "'-z, -y, x'", "25": "'-z, x, -y'", "26": "'z, -x, y'", "27": "'-z, -y, -x'", "28": "'z, y, x'", "29": "'-z, -x, y'", "3": "'-y, x, z'", "30": "'z, x, -y'", "31": "'-z, y, x'", "32": "'z, -y, -x'", "33": "'y, z, x'", "34": "'-y, -z, -x'", "35": "'x, z, -y'", "36": "'-x, -z, y'", "37": "'-y, z, -x'", "38": "'y, -z, x'", "39": "'-x, z, y'", "4": "'y, -x, -z'", "40": "'x, -z, -y'", "41": "'-y, -z, x'", "42": "'y, z, -x'", "43": "'-x, -z, -y'", "44": "'x, z, y'", "45": "'y, -z, -x'", "46": "'-y, z, x'", "47": "'x, -z, y'", "48": "'-x, z, -y'", "49": "'x+1/2, y+1/2, z'", "5": "'-x, -y, z'", "50": "'-x+1/2, -y+1/2, -z'", "51": "'-y+1/2, x+1/2, z'", "52": "'y+1/2, -x+1/2, -z'", "53": "'-x+1/2, -y+1/2, z'", "54": "'x+1/2, y+1/2, -z'", "55": "'y+1/2, -x+1/2, z'", "56": "'-y+1/2, x+1/2, -z'", "57": "'x+1/2, -y+1/2, -z'", "58": "'-x+1/2, y+1/2, z'", "59": "'-y+1/2, -x+1/2, -z'", "6": "'x, y, -z'", "60": "'y+1/2, x+1/2, z'", "61": "'-x+1/2, y+1/2, -z'", "62": "'x+1/2, -y+1/2, z'", "63": "'y+1/2, x+1/2, -z'", "64": "'-y+1/2, -x+1/2, z'", "65": "'z+1/2, x+1/2, y'", "66": "'-z+1/2, -x+1/2, -y'", "67": "'z+1/2, -y+1/2, x'", "68": "'-z+1/2, y+1/2, -x'", "69": "'z+1/2, -x+1/2, -y'", "7": "'y, -x, z'", "70": "'-z+1/2, x+1/2, y'", "71": "'z+1/2, y+1/2, -x'", "72": "'-z+1/2, -y+1/2, x'", "73": "'-z+1/2, x+1/2, -y'", "74": "'z+1/2, -x+1/2, y'", "75": "'-z+1/2, -y+1/2, -x'", "76": "'z+1/2, y+1/2, x'", "77": "'-z+1/2, -x+1/2, y'", "78": "'z+1/2, x+1/2, -y'", "79": "'-z+1/2, y+1/2, x'", "8": "'-y, x, -z'", "80": "'z+1/2, -y+1/2, -x'", "81": "'y+1/2, z+1/2, x'", "82": "'-y+1/2, -z+1/2, -x'", "83": "'x+1/2, z+1/2, -y'", "84": "'-x+1/2, -z+1/2, y'", "85": "'-y+1/2, z+1/2, -x'", "86": "'y+1/2, -z+1/2, x'", "87": "'-x+1/2, z+1/2, y'", "88": "'x+1/2, -z+1/2, -y'", "89": "'-y+1/2, -z+1/2, x'", "9": "'x, -y, -z'", "90": "'y+1/2, z+1/2, -x'", "91": "'-x+1/2, -z+1/2, -y'", "92": "'x+1/2, z+1/2, y'", "93": "'y+1/2, -z+1/2, -x'", "94": "'-y+1/2, z+1/2, x'", "95": "'x+1/2, -z+1/2, y'", "96": "'-x+1/2, z+1/2, -y'", "97": "'x+1/2, y, z+1/2'", "98": "'-x+1/2, -y, -z+1/2'", "99": "'-y+1/2, x, z+1/2'"}, "hash": "11391174656948399698300156295243797570355275771945885581294327078285890571063439756372702793938031145585136700695054325689708703626551749525635404149178464", "id": "MD_1139117465694839969830015"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1001710338924244347648325
|
10017103389242443476483252526454763365421529577468057890913947225414780190872709406693960487530718257688086408538275097941471373022691617311909081791968426
| 2025-04-16T16:56:02
|
DS_r2r8k3fyb6ny_0
| 1
|
VASP
|
DFT-PBE
| null |
[] |
[] | null | null | null | -1.662
| null | null | null | null | null |
CO_2273732532640241824345902
|
2273732532640241824345902310406436041689781920631575287549674982183994578875718277419718376117781606567015727839959940055414607498952426933519170011850620
|
8555039250414020158631271623986792888232882637709068919987054567159597729577223912668314689835205203305958433203596221567312535354011820561065503546045753
|
[
[
5.16624255,
0,
0
],
[
2.5831212750000003,
4.474097290412097,
0
],
[
2.5831212750000003,
1.4913657634706994,
4.218219378318336
]
] |
[
[
0,
0,
0
],
[
5.16624255,
2.982731526941398,
2.109109689159168
],
[
5.166242550000001,
4.554594592660256,
3.2205847220256483
],
[
5.16624255,
1.4108684612225404,
0.997634656292688
],
[
6.5275158961830195,
3.768663059800826,
0.997634656292688
],
[
3.8049692038169804,
2.1967999940819696,
3.2205847220256483
],
[
6.5275158961830195,
2.1967999940819696,
3.2205847220256483
],
[
3.804969203816981,
3.768663059800826,
0.997634656292688
],
[
7.749363825,
4.474097290412097,
3.163664533738752
],
[
2.583121275,
1.491365763470699,
1.054554844579584
]
] |
[
true,
true,
true
] |
BCoN6Te2
|
BCoN6Te2
|
A6B2CD
|
[
"B",
"Co",
"N",
"Te"
] |
[
0.1,
0.1,
0.6,
0.2
] |
[
5,
27,
7,
7,
7,
7,
7,
7,
52,
52
] | 10
| 4
| 0
|
[
0,
0,
0
] |
[
"carolina_materials_72274"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/2147/MD_8547845339444469373502147.json
| null |
{"_cell_formula_units_Z": "1", "_cell_volume": "97.50106894", "_chemical_formula_structural": "CoB(TeN3)2", "_chemical_formula_sum": "'Co1 B1 Te2 N6'", "_symmetry_Int_Tables_number": "225", "_symmetry_space_group_name_H-M": "Fm-3m", "formula_pretty": "'Co1B1Te2N6'", "symmetry_dict": {"1": "'x, y, z'", "10": "'-y, -x, x+y+z'", "11": "'-x, -z, -y'", "12": "'x, z, y'", "13": "'z, -x-y-z, x'", "14": "'-z, x+y+z, -x'", "15": "'x+y+z, -y, -z'", "16": "'-x-y-z, y, z'", "17": "'y, z, x'", "18": "'-y, -z, -x'", "19": "'-x, x+y+z, -z'", "2": "'-x, -y, -z'", "20": "'x, -x-y-z, z'", "21": "'z, y, -x-y-z'", "22": "'-z, -y, x+y+z'", "23": "'x+y+z, -x, -y'", "24": "'-x-y-z, x, y'", "25": "'x, -x-y-z, y'", "26": "'-x, x+y+z, -y'", "27": "'-z, -y, -x'", "28": "'z, y, x'", "29": "'-x-y-z, x, z'", "3": "'-z, -x, x+y+z'", "30": "'x+y+z, -x, -z'", "31": "'-y, -z, x+y+z'", "32": "'y, z, -x-y-z'", "33": "'z, x, y'", "34": "'-z, -x, -y'", "35": "'x+y+z, -z, -x'", "36": "'-x-y-z, z, x'", "37": "'y, -x-y-z, z'", "38": "'-y, x+y+z, -z'", "39": "'-x, -y, x+y+z'", "4": "'z, x, -x-y-z'", "40": "'x, y, -x-y-z'", "41": "'-x-y-z, y, x'", "42": "'x+y+z, -y, -x'", "43": "'-y, -x, -z'", "44": "'y, x, z'", "45": "'x, z, -x-y-z'", "46": "'-x, -z, x+y+z'", "47": "'-z, x+y+z, -y'", "48": "'z, -x-y-z, y'", "5": "'-x-y-z, z, y'", "6": "'x+y+z, -z, -y'", "7": "'-y, x+y+z, -x'", "8": "'y, -x-y-z, x'", "9": "'y, x, -x-y-z'"}, "hash": "854784533944446937350214729964747141249936168077711112766256443265446792153874886129798837652929082865556917645269989905381055944992436226970224517036525", "id": "MD_8547845339444469373502147"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1001981233710434530018391
|
1001981233710434530018391022263015230038080849359284324742829227623355882880915480029497707916809782082245449564816087452323465964961109179188859185505381
| 2025-04-16T15:43:19
|
DS_r2r8k3fyb6ny_0
| 1
|
VASP
|
DFT-PBE
| null |
[] |
[] | null | null | null | 1.489
| null | null | null | null | null |
CO_4343530844487352293335484
|
4343530844487352293335484804361368185560490386118077600750958456220179369696110686952254481508107327887187757537625542734953744198483932360858949231444330
|
11242045482710832366147708195512659885142456514042474552272520755186549756563061380331417532052980290220781711328594402188903065818597578518087455540854894
|
[
[
6.15307234,
0,
0
],
[
3.0765361700000007,
5.328716957763359,
0
],
[
3.0765361700000007,
1.7762389859211203,
5.023962527810961
]
] |
[
[
6.1530723400000005,
3.5524779718422397,
2.5119812639054806
],
[
1.5382680850000003,
0.8881194929605601,
2.5119812639054806
],
[
4.614804255,
0.8881194929605601,
2.5119812639054806
],
[
4.614804255,
2.6643584788816796,
0
],
[
1.5382680850000003,
2.6643584788816796,
0
],
[
3.0765361700000007,
3.5524779718422397,
2.5119812639054806
],
[
3.07653617,
0,
0
],
[
9.22960851,
5.32871695776336,
3.7679718958582207
],
[
3.0765361700000002,
1.7762389859211198,
1.2559906319527403
],
[
0,
0,
0
]
] |
[
true,
true,
true
] |
AlB6Nb2Tl
|
AlB6Nb2Tl
|
A6B2CD
|
[
"Al",
"B",
"Nb",
"Tl"
] |
[
0.1,
0.6,
0.2,
0.1
] |
[
13,
5,
5,
5,
5,
5,
5,
41,
41,
81
] | 10
| 4
| 0
|
[
0,
0,
0
] |
[
"carolina_materials_6906"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/1858/MD_8758125692555428042381858.json
| null |
{"_cell_formula_units_Z": "1", "_cell_volume": "164.72558725", "_chemical_formula_structural": "Nb2AlTlB6", "_chemical_formula_sum": "'Nb2 Al1 Tl1 B6'", "_symmetry_Int_Tables_number": "225", "_symmetry_space_group_name_H-M": "Fm-3m", "formula_pretty": "'Nb2Al1Tl1B6'", "symmetry_dict": {"1": "'x, y, z'", "10": "'-y, -x, x+y+z'", "11": "'-x, -z, -y'", "12": "'x, z, y'", "13": "'z, -x-y-z, x'", "14": "'-z, x+y+z, -x'", "15": "'x+y+z, -y, -z'", "16": "'-x-y-z, y, z'", "17": "'y, z, x'", "18": "'-y, -z, -x'", "19": "'-x, x+y+z, -z'", "2": "'-x, -y, -z'", "20": "'x, -x-y-z, z'", "21": "'z, y, -x-y-z'", "22": "'-z, -y, x+y+z'", "23": "'x+y+z, -x, -y'", "24": "'-x-y-z, x, y'", "25": "'x, -x-y-z, y'", "26": "'-x, x+y+z, -y'", "27": "'-z, -y, -x'", "28": "'z, y, x'", "29": "'-x-y-z, x, z'", "3": "'-z, -x, x+y+z'", "30": "'x+y+z, -x, -z'", "31": "'-y, -z, x+y+z'", "32": "'y, z, -x-y-z'", "33": "'z, x, y'", "34": "'-z, -x, -y'", "35": "'x+y+z, -z, -x'", "36": "'-x-y-z, z, x'", "37": "'y, -x-y-z, z'", "38": "'-y, x+y+z, -z'", "39": "'-x, -y, x+y+z'", "4": "'z, x, -x-y-z'", "40": "'x, y, -x-y-z'", "41": "'-x-y-z, y, x'", "42": "'x+y+z, -y, -x'", "43": "'-y, -x, -z'", "44": "'y, x, z'", "45": "'x, z, -x-y-z'", "46": "'-x, -z, x+y+z'", "47": "'-z, x+y+z, -y'", "48": "'z, -x-y-z, y'", "5": "'-x-y-z, z, y'", "6": "'x+y+z, -z, -y'", "7": "'-y, x+y+z, -x'", "8": "'y, -x-y-z, x'", "9": "'y, x, -x-y-z'"}, "hash": "8758125692555428042381858237087286740451410629436035910353745881097155295937729725987480743562207481569448657050510141038292456792706910810103515722081561", "id": "MD_8758125692555428042381858"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1001907562435519008610558
|
10019075624355190086105586679767813977390558991551659205647133332607235193670315143170163964140101094673836104820050041750754870874248204769500810466643212
| 2025-04-16T21:37:17
|
DS_r2r8k3fyb6ny_0
| 1
|
VASP
|
DFT-PBE
| null |
[] |
[] | null | null | null | 1.076
| null | null | null | null | null |
CO_2824266800376972820468020
|
2824266800376972820468020284186836551136722241037211087570543030731808815631987477198196304624168049083147630421910901064395977552755038270532152980081401
|
9929727855472684571031249617679070653403727878582294861837613343922948362292516755536241526706795713796056613192526662353432078647387236711016648751815516
|
[
[
6.7942837,
0,
0
],
[
3.397141850000001,
5.884022284718529,
0
],
[
3.397141850000001,
1.9613407615728435,
5.547509410902979
]
] |
[
[
6.794283700000001,
3.922681523145686,
2.7737547054514895
],
[
1.6985709250000005,
0.9806703807864218,
2.7737547054514895
],
[
5.095712775000001,
0.9806703807864218,
2.7737547054514895
],
[
5.095712775000001,
2.9420111423592643,
0
],
[
1.6985709250000005,
2.9420111423592643,
0
],
[
3.397141850000001,
3.922681523145686,
2.7737547054514895
],
[
3.39714185,
0,
0
],
[
0,
0,
0
],
[
10.191425550000002,
5.884022284718529,
4.160632058177234
],
[
3.3971418500000006,
1.961340761572843,
1.3868773527257447
]
] |
[
true,
true,
true
] |
CaCu6SrW2
|
CaCu6SrW2
|
A6B2CD
|
[
"Ca",
"Cu",
"Sr",
"W"
] |
[
0.1,
0.6,
0.1,
0.2
] |
[
20,
29,
29,
29,
29,
29,
29,
38,
74,
74
] | 10
| 4
| 0
|
[
0,
0,
0
] |
[
"carolina_materials_29027"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/9321/MD_1240507447508936523529321.json
| null |
{"_cell_formula_units_Z": "1", "_cell_volume": "221.77675968", "_chemical_formula_structural": "SrCa(Cu3W)2", "_chemical_formula_sum": "'Sr1 Ca1 Cu6 W2'", "_symmetry_Int_Tables_number": "225", "_symmetry_space_group_name_H-M": "Fm-3m", "formula_pretty": "'Sr1Ca1Cu6W2'", "symmetry_dict": {"1": "'x, y, z'", "10": "'-y, -x, x+y+z'", "11": "'-x, -z, -y'", "12": "'x, z, y'", "13": "'z, -x-y-z, x'", "14": "'-z, x+y+z, -x'", "15": "'x+y+z, -y, -z'", "16": "'-x-y-z, y, z'", "17": "'y, z, x'", "18": "'-y, -z, -x'", "19": "'-x, x+y+z, -z'", "2": "'-x, -y, -z'", "20": "'x, -x-y-z, z'", "21": "'z, y, -x-y-z'", "22": "'-z, -y, x+y+z'", "23": "'x+y+z, -x, -y'", "24": "'-x-y-z, x, y'", "25": "'x, -x-y-z, y'", "26": "'-x, x+y+z, -y'", "27": "'-z, -y, -x'", "28": "'z, y, x'", "29": "'-x-y-z, x, z'", "3": "'-z, -x, x+y+z'", "30": "'x+y+z, -x, -z'", "31": "'-y, -z, x+y+z'", "32": "'y, z, -x-y-z'", "33": "'z, x, y'", "34": "'-z, -x, -y'", "35": "'x+y+z, -z, -x'", "36": "'-x-y-z, z, x'", "37": "'y, -x-y-z, z'", "38": "'-y, x+y+z, -z'", "39": "'-x, -y, x+y+z'", "4": "'z, x, -x-y-z'", "40": "'x, y, -x-y-z'", "41": "'-x-y-z, y, x'", "42": "'x+y+z, -y, -x'", "43": "'-y, -x, -z'", "44": "'y, x, z'", "45": "'x, z, -x-y-z'", "46": "'-x, -z, x+y+z'", "47": "'-z, x+y+z, -y'", "48": "'z, -x-y-z, y'", "5": "'-x-y-z, z, y'", "6": "'x+y+z, -z, -y'", "7": "'-y, x+y+z, -x'", "8": "'y, -x-y-z, x'", "9": "'y, x, -x-y-z'"}, "hash": "12405074475089365235293212500128643072152896049443490359216058619993586929540847801392884046520349697733798093377668902978020199439182018816747949362997322", "id": "MD_1240507447508936523529321"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1001923541892727679113643
|
1001923541892727679113643663569852020551686882868083707720499250049501816048308738894289550922969670507982716999121078180043580830300748651214666544609849
| 2025-04-16T18:22:24
|
DS_r2r8k3fyb6ny_0
| 1
|
VASP
|
DFT-PBE
| null |
[] |
[] | null | null | null | 1.43
| null | null | null | null | null |
CO_2383801313163491743597720
|
2383801313163491743597720219754979875822529796800203738358218209622345874864340378496426436285814471344591352829873227976388870294731833904627570044691085
|
4484289279711787991660623972033916218542153237579926079040735826676924710224432983302516815907313926961349206938364046971007630137676680444751727566886775
|
[
[
6.25932262,
0,
0
],
[
3.129661310000001,
5.420732399402569,
0
],
[
3.129661310000001,
1.8069107998008571,
5.110715518153575
]
] |
[
[
6.259322620000001,
3.613821599601713,
2.5553577590767875
],
[
0,
0,
0
],
[
1.5648306550000004,
0.9034553999004286,
2.5553577590767875
],
[
4.694491965,
0.9034553999004286,
2.5553577590767875
],
[
4.694491965,
2.7103661997012845,
0
],
[
1.5648306550000004,
2.7103661997012845,
0
],
[
3.129661310000001,
3.613821599601713,
2.5553577590767875
],
[
3.12966131,
0,
0
],
[
9.388983930000002,
5.42073239940257,
3.833036638615181
],
[
3.1296613100000004,
1.8069107998008564,
1.2776788795383938
]
] |
[
true,
true,
true
] |
ReScV6Zn2
|
ReScV6Zn2
|
A6B2CD
|
[
"Re",
"Sc",
"V",
"Zn"
] |
[
0.1,
0.1,
0.6,
0.2
] |
[
75,
21,
23,
23,
23,
23,
23,
23,
30,
30
] | 10
| 4
| 0
|
[
0,
0,
0
] |
[
"carolina_materials_106911"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/4258/MD_1235915524179354007404258.json
| null |
{"_cell_formula_units_Z": "1", "_cell_volume": "173.40715428", "_chemical_formula_structural": "ScV6Zn2Re", "_chemical_formula_sum": "'Sc1 V6 Zn2 Re1'", "_symmetry_Int_Tables_number": "225", "_symmetry_space_group_name_H-M": "Fm-3m", "formula_pretty": "'Sc1V6Zn2Re1'", "symmetry_dict": {"1": "'x, y, z'", "10": "'-y, -x, x+y+z'", "11": "'-x, -z, -y'", "12": "'x, z, y'", "13": "'z, -x-y-z, x'", "14": "'-z, x+y+z, -x'", "15": "'x+y+z, -y, -z'", "16": "'-x-y-z, y, z'", "17": "'y, z, x'", "18": "'-y, -z, -x'", "19": "'-x, x+y+z, -z'", "2": "'-x, -y, -z'", "20": "'x, -x-y-z, z'", "21": "'z, y, -x-y-z'", "22": "'-z, -y, x+y+z'", "23": "'x+y+z, -x, -y'", "24": "'-x-y-z, x, y'", "25": "'x, -x-y-z, y'", "26": "'-x, x+y+z, -y'", "27": "'-z, -y, -x'", "28": "'z, y, x'", "29": "'-x-y-z, x, z'", "3": "'-z, -x, x+y+z'", "30": "'x+y+z, -x, -z'", "31": "'-y, -z, x+y+z'", "32": "'y, z, -x-y-z'", "33": "'z, x, y'", "34": "'-z, -x, -y'", "35": "'x+y+z, -z, -x'", "36": "'-x-y-z, z, x'", "37": "'y, -x-y-z, z'", "38": "'-y, x+y+z, -z'", "39": "'-x, -y, x+y+z'", "4": "'z, x, -x-y-z'", "40": "'x, y, -x-y-z'", "41": "'-x-y-z, y, x'", "42": "'x+y+z, -y, -x'", "43": "'-y, -x, -z'", "44": "'y, x, z'", "45": "'x, z, -x-y-z'", "46": "'-x, -z, x+y+z'", "47": "'-z, x+y+z, -y'", "48": "'z, -x-y-z, y'", "5": "'-x-y-z, z, y'", "6": "'x+y+z, -z, -y'", "7": "'-y, x+y+z, -x'", "8": "'y, -x-y-z, x'", "9": "'y, x, -x-y-z'"}, "hash": "12359155241793540074042584978617027414636282634394001374549074720680921420583286499420393691533619054176624835585539168127822349303533681883086653847773400", "id": "MD_1235915524179354007404258"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1001945525051579865349470
|
10019455250515798653494703081811137053365234279060747691678951791801860383451923497769924259369329443357240981411037164554368435530358544397422819460171592
| 2025-04-16T18:38:16
|
DS_r2r8k3fyb6ny_0
| 1
|
VASP
|
DFT-PBE
| null |
[] |
[] | null | null | null | 0.974
| null | null | null | null | null |
CO_1277012535140269760296817
|
12770125351402697602968179768290364277887399512106302646694631519753546201323986567333573363461177692939340405933719559571432955641752100026239594633492130
|
11281345430496319552512494624150904925582484723694149266581824003615418066055910165370782746951078856262922436581120543048984110869181695233428011642734357
|
[
[
7.32268116,
0,
0
],
[
3.661340580000001,
6.341627908373701,
0
],
[
3.661340580000001,
2.113875969457901,
5.978944130363874
]
] |
[
[
7.322681160000001,
6.497869808243777,
4.594687804676505
],
[
7.322681160000001,
1.9576340695878238,
1.3842563256873677
],
[
9.288660904423033,
5.3628108735797895,
1.3842563256873677
],
[
5.35670141557697,
3.0926930042518124,
4.594687804676505
],
[
9.288660904423033,
3.0926930042518124,
4.594687804676505
],
[
5.35670141557697,
5.3628108735797895,
1.3842563256873677
],
[
10.984021740000001,
6.341627908373701,
4.484208097772905
],
[
3.6613405800000005,
2.1138759694579004,
1.4947360325909684
],
[
7.322681160000001,
4.227751938915801,
2.989472065181937
],
[
0,
0,
0
]
] |
[
true,
true,
true
] |
As6Au2BiRe
|
As6Au2BiRe
|
A6B2CD
|
[
"As",
"Au",
"Bi",
"Re"
] |
[
0.6,
0.2,
0.1,
0.1
] |
[
33,
33,
33,
33,
33,
33,
79,
79,
83,
75
] | 10
| 4
| 0
|
[
0,
0,
0
] |
[
"carolina_materials_21054"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/9505/MD_1019416467382034473239505.json
| null |
{"_cell_formula_units_Z": "1", "_cell_volume": "277.64852851", "_chemical_formula_structural": "ReBi(As3Au)2", "_chemical_formula_sum": "'Re1 Bi1 As6 Au2'", "_symmetry_Int_Tables_number": "225", "_symmetry_space_group_name_H-M": "Fm-3m", "formula_pretty": "'Re1Bi1As6Au2'", "symmetry_dict": {"1": "'x, y, z'", "10": "'-y, -x, x+y+z'", "11": "'-x, -z, -y'", "12": "'x, z, y'", "13": "'z, -x-y-z, x'", "14": "'-z, x+y+z, -x'", "15": "'x+y+z, -y, -z'", "16": "'-x-y-z, y, z'", "17": "'y, z, x'", "18": "'-y, -z, -x'", "19": "'-x, x+y+z, -z'", "2": "'-x, -y, -z'", "20": "'x, -x-y-z, z'", "21": "'z, y, -x-y-z'", "22": "'-z, -y, x+y+z'", "23": "'x+y+z, -x, -y'", "24": "'-x-y-z, x, y'", "25": "'x, -x-y-z, y'", "26": "'-x, x+y+z, -y'", "27": "'-z, -y, -x'", "28": "'z, y, x'", "29": "'-x-y-z, x, z'", "3": "'-z, -x, x+y+z'", "30": "'x+y+z, -x, -z'", "31": "'-y, -z, x+y+z'", "32": "'y, z, -x-y-z'", "33": "'z, x, y'", "34": "'-z, -x, -y'", "35": "'x+y+z, -z, -x'", "36": "'-x-y-z, z, x'", "37": "'y, -x-y-z, z'", "38": "'-y, x+y+z, -z'", "39": "'-x, -y, x+y+z'", "4": "'z, x, -x-y-z'", "40": "'x, y, -x-y-z'", "41": "'-x-y-z, y, x'", "42": "'x+y+z, -y, -x'", "43": "'-y, -x, -z'", "44": "'y, x, z'", "45": "'x, z, -x-y-z'", "46": "'-x, -z, x+y+z'", "47": "'-z, x+y+z, -y'", "48": "'z, -x-y-z, y'", "5": "'-x-y-z, z, y'", "6": "'x+y+z, -z, -y'", "7": "'-y, x+y+z, -x'", "8": "'y, -x-y-z, x'", "9": "'y, x, -x-y-z'"}, "hash": "10194164673820344732395052996702390257306355434273006663116779542742235230982228729018975231536670934360117352559954933500564654693908412326539442509624416", "id": "MD_1019416467382034473239505"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1001900270509842502049924
|
10019002705098425020499249315007733338731380431599104426965326071406096834255367679074204463816631091439403333786486161950086215031019399824929195860379706
| 2025-04-16T17:03:14
|
DS_r2r8k3fyb6ny_0
| 1
|
VASP
|
DFT-PBE
| null |
[] |
[] | null | null | null | 0.333
| null | null | null | null | null |
CO_9493605349054865964698902
|
94936053490548659646989029799450582523633442349628079537334452307517098495664720336516019798636422935064766989095551507048490482851844270377689183073395
|
9626830933480667467076875778936782364344150660718913525466747301212740010717046933743750091848783594115851704036475221508335759665399292619532814760881889
|
[
[
6.53176312,
0,
0
],
[
3.265881561915449,
5.656672064855068,
0
],
[
3.2658809280845427,
1.8855574769325363,
5.333161913023873
]
] |
[
[
0,
0,
0
],
[
6.53176264539418,
5.681882511117901,
4.017697848451902
],
[
6.531762964605811,
1.8603470306697036,
1.3154640645719713
],
[
8.186536555710727,
4.726498594651441,
1.3154640645719713
],
[
4.876989054289264,
2.815730947136163,
4.017697848451902
],
[
8.186536234558039,
2.815730947136163,
4.017697848451902
],
[
4.876989375441953,
4.726498594651441,
1.3154640645719713
],
[
9.797644207499994,
5.656672156340703,
3.999871434767905
],
[
3.265881402499998,
1.8855573854469012,
1.3332904782559682
],
[
6.531762804999996,
3.7711147708938024,
2.6665809565119365
]
] |
[
true,
true,
true
] |
CCl6Ni2P
|
CCl6Ni2P
|
A6B2CD
|
[
"C",
"Cl",
"Ni",
"P"
] |
[
0.1,
0.6,
0.2,
0.1
] |
[
6,
17,
17,
17,
17,
17,
17,
28,
28,
15
] | 10
| 4
| 0
|
[
0,
0,
0
] |
[
"carolina_materials_213579"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/6527/MD_1138647063613840743846527.json
| null |
{"_cell_formula_units_Z": "1", "_cell_volume": "197.04989034", "_chemical_formula_structural": "Ni2PCCl6", "_chemical_formula_sum": "'Ni2 P1 C1 Cl6'", "_symmetry_Int_Tables_number": "225", "_symmetry_space_group_name_H-M": "Fm-3m", "formula_pretty": "'Ni2P1C1Cl6'", "symmetry_dict": {"1": "'x, y, z'", "10": "'-y, -x, x+y+z'", "11": "'-x, -z, -y'", "12": "'x, z, y'", "13": "'z, -x-y-z, x'", "14": "'-z, x+y+z, -x'", "15": "'x+y+z, -y, -z'", "16": "'-x-y-z, y, z'", "17": "'y, z, x'", "18": "'-y, -z, -x'", "19": "'-x, x+y+z, -z'", "2": "'-x, -y, -z'", "20": "'x, -x-y-z, z'", "21": "'z, y, -x-y-z'", "22": "'-z, -y, x+y+z'", "23": "'x+y+z, -x, -y'", "24": "'-x-y-z, x, y'", "25": "'x, -x-y-z, y'", "26": "'-x, x+y+z, -y'", "27": "'-z, -y, -x'", "28": "'z, y, x'", "29": "'-x-y-z, x, z'", "3": "'-z, -x, x+y+z'", "30": "'x+y+z, -x, -z'", "31": "'-y, -z, x+y+z'", "32": "'y, z, -x-y-z'", "33": "'z, x, y'", "34": "'-z, -x, -y'", "35": "'x+y+z, -z, -x'", "36": "'-x-y-z, z, x'", "37": "'y, -x-y-z, z'", "38": "'-y, x+y+z, -z'", "39": "'-x, -y, x+y+z'", "4": "'z, x, -x-y-z'", "40": "'x, y, -x-y-z'", "41": "'-x-y-z, y, x'", "42": "'x+y+z, -y, -x'", "43": "'-y, -x, -z'", "44": "'y, x, z'", "45": "'x, z, -x-y-z'", "46": "'-x, -z, x+y+z'", "47": "'-z, x+y+z, -y'", "48": "'z, -x-y-z, y'", "5": "'-x-y-z, z, y'", "6": "'x+y+z, -z, -y'", "7": "'-y, x+y+z, -x'", "8": "'y, -x-y-z, x'", "9": "'y, x, -x-y-z'"}, "hash": "11386470636138407438465270017545695311729566037072530358444714742951543654941079465384658490810632403336564822575478565188024438460532274983948171384501345", "id": "MD_1138647063613840743846527"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1001980797517692704562931
|
10019807975176927045629317347266260686324161782558499039046766633747499935145629392057768611588555302864638967212609044402973770622862264007073750037281351
| 2025-04-17T18:37:27
|
DS_r2r8k3fyb6ny_0
| 1
|
VASP
|
DFT-PBE
| null |
[] |
[] | null | null | null | 0.883
| null | null | null | null | null |
CO_1230231536672582412543666
|
12302315366725824125436663032357720006776174207187430792292625061592033507241296695216132938158766457538985594174926210561921445499877681818508048544761649
|
924673959657670562999352105185231550631696247352619639799482977580641167563245512264047004436769375354513593189102671039002537362052208968287262286378629
|
[
[
6.29347141,
0,
0
],
[
3.146735705943338,
5.450305171651971,
0
],
[
3.1467348840566443,
1.8167685487228813,
5.138597442593389
]
] |
[
[
0,
0,
0
],
[
6.293470999999991,
3.633536860187426,
2.5692987212966947
],
[
9.440206499999986,
5.45030529028114,
3.853948081945042
],
[
3.1467354999999957,
1.816768430093713,
1.2846493606483473
],
[
6.293470803982848,
5.370696605125811,
3.7976562371546896
],
[
6.293471196017133,
1.8963771152490405,
1.3409412054386995
],
[
7.797895894778293,
4.502116675941131,
1.3409412054386995
],
[
4.789046105221689,
2.764957044433721,
3.7976562371546896
],
[
7.797895501842007,
2.764957044433721,
3.7976562371546896
],
[
4.789046498157975,
4.502116675941131,
1.3409412054386995
]
] |
[
true,
true,
true
] |
BrCoMg2V6
|
BrCoMg2V6
|
A6B2CD
|
[
"Br",
"Co",
"Mg",
"V"
] |
[
0.1,
0.1,
0.2,
0.6
] |
[
35,
27,
12,
12,
23,
23,
23,
23,
23,
23
] | 10
| 4
| 0
|
[
0,
0,
0
] |
[
"carolina_materials_180479"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/6113/MD_8667143009974623215636113.json
| null |
{"_cell_formula_units_Z": "1", "_cell_volume": "176.26077679", "_chemical_formula_structural": "Mg2V6CoBr", "_chemical_formula_sum": "'Mg2 V6 Co1 Br1'", "_symmetry_Int_Tables_number": "225", "_symmetry_space_group_name_H-M": "Fm-3m", "formula_pretty": "'Mg2V6Co1Br1'", "symmetry_dict": {"1": "'x, y, z'", "10": "'-y, -x, x+y+z'", "11": "'-x, -z, -y'", "12": "'x, z, y'", "13": "'z, -x-y-z, x'", "14": "'-z, x+y+z, -x'", "15": "'x+y+z, -y, -z'", "16": "'-x-y-z, y, z'", "17": "'y, z, x'", "18": "'-y, -z, -x'", "19": "'-x, x+y+z, -z'", "2": "'-x, -y, -z'", "20": "'x, -x-y-z, z'", "21": "'z, y, -x-y-z'", "22": "'-z, -y, x+y+z'", "23": "'x+y+z, -x, -y'", "24": "'-x-y-z, x, y'", "25": "'x, -x-y-z, y'", "26": "'-x, x+y+z, -y'", "27": "'-z, -y, -x'", "28": "'z, y, x'", "29": "'-x-y-z, x, z'", "3": "'-z, -x, x+y+z'", "30": "'x+y+z, -x, -z'", "31": "'-y, -z, x+y+z'", "32": "'y, z, -x-y-z'", "33": "'z, x, y'", "34": "'-z, -x, -y'", "35": "'x+y+z, -z, -x'", "36": "'-x-y-z, z, x'", "37": "'y, -x-y-z, z'", "38": "'-y, x+y+z, -z'", "39": "'-x, -y, x+y+z'", "4": "'z, x, -x-y-z'", "40": "'x, y, -x-y-z'", "41": "'-x-y-z, y, x'", "42": "'x+y+z, -y, -x'", "43": "'-y, -x, -z'", "44": "'y, x, z'", "45": "'x, z, -x-y-z'", "46": "'-x, -z, x+y+z'", "47": "'-z, x+y+z, -y'", "48": "'z, -x-y-z, y'", "5": "'-x-y-z, z, y'", "6": "'x+y+z, -z, -y'", "7": "'-y, x+y+z, -x'", "8": "'y, -x-y-z, x'", "9": "'y, x, -x-y-z'"}, "hash": "866714300997462321563611383949018703748265145323584418522996344440435257117443805646271225821767966338344633290079992998821917492043427450629950735087604", "id": "MD_8667143009974623215636113"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1001947724710774106807526
|
10019477247107741068075264970799875834876960287438308854594887587637899329917867001908062956891427252681954780818937037512905318226361831214764565418774364
| 2025-04-16T19:03:49
|
DS_r2r8k3fyb6ny_0
| 1
|
VASP
|
DFT-PBE
| null |
[] |
[] | null | null | null | -2.039
| null | null | null | null | null |
CO_9625858012995027715493470
|
9625858012995027715493470080443955849926778700866284800997187615605240150192094876348336256171434502708496714802854509151450513555779183213809842259317975
|
12217434783015957515673930533583839185263892510435825195268348430118754736924279400715419404558377833464820230692644821265936658587995177906336505619039670
|
[
[
6.58241218,
0,
0
],
[
0,
6.58241218,
0
],
[
0,
0,
6.58241218
]
] |
[
[
3.29120609,
0,
0
],
[
3.29120609,
3.29120609,
3.29120609
],
[
0,
0,
3.29120609
],
[
0,
3.29120609,
0
],
[
0,
0,
0
],
[
0,
3.29120609,
3.29120609
],
[
3.29120609,
0,
3.29120609
],
[
3.29120609,
3.29120609,
0
],
[
0.08956207737236861,
1.645603045,
4.936809135000001
],
[
1.645603045,
1.645603045,
6.4928501026276315
],
[
3.2016440126276318,
1.645603045,
4.936809135000001
],
[
1.645603045,
1.645603045,
3.380768167372369
],
[
1.645603045,
0.08956207737236861,
4.936809135000001
],
[
1.645603045,
3.2016440126276318,
4.936809135000001
],
[
0.08956207737236861,
4.936809135000001,
1.645603045
],
[
1.645603045,
4.936809135000001,
3.2016440126276318
],
[
3.2016440126276318,
4.936809135000001,
1.645603045
],
[
1.645603045,
4.936809135000001,
0.08956207737236861
],
[
1.645603045,
3.380768167372369,
1.645603045
],
[
1.645603045,
6.4928501026276315,
1.645603045
],
[
3.380768167372369,
1.645603045,
1.645603045
],
[
4.936809135000001,
1.645603045,
3.2016440126276318
],
[
6.4928501026276315,
1.645603045,
1.645603045
],
[
4.936809135000001,
1.645603045,
0.08956207737236861
],
[
4.936809135000001,
0.08956207737236861,
1.645603045
],
[
4.936809135000001,
3.2016440126276318,
1.645603045
],
[
3.380768167372369,
4.936809135000001,
4.936809135000001
],
[
4.936809135000001,
4.936809135000001,
6.4928501026276315
],
[
6.4928501026276315,
4.936809135000001,
4.936809135000001
],
[
4.936809135000001,
4.936809135000001,
3.380768167372369
],
[
4.936809135000001,
3.380768167372369,
4.936809135000001
],
[
4.936809135000001,
6.4928501026276315,
4.936809135000001
],
[
1.645603045,
1.645603045,
1.645603045
],
[
1.645603045,
4.936809135000001,
4.936809135000001
],
[
4.936809135000001,
1.645603045,
4.936809135000001
],
[
4.936809135000001,
4.936809135000001,
1.645603045
]
] |
[
true,
true,
true
] |
H24Nb4Ru4Sc4
|
H6NbRuSc
|
A6BCD
|
[
"H",
"Nb",
"Ru",
"Sc"
] |
[
0.6666666666666666,
0.1111111111111111,
0.1111111111111111,
0.1111111111111111
] |
[
21,
21,
21,
21,
41,
41,
41,
41,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
44,
44,
44,
44
] | 36
| 4
| 0
|
[
0,
0,
0
] |
[
"carolina_materials_105952"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/0090/MD_8229734812443017906290090.json
| null |
{"_cell_formula_units_Z": "4", "_cell_volume": "285.20374300", "_chemical_formula_structural": "ScNbH6Ru", "_chemical_formula_sum": "'Sc4 Nb4 H24 Ru4'", "_symmetry_Int_Tables_number": "216", "_symmetry_space_group_name_H-M": "F-43m", "formula_pretty": "'Sc4Nb4H24Ru4'", "symmetry_dict": {"1": "'x, y, z'", "10": "'-z, y, -x'", "11": "'z, -x, -y'", "12": "'-z, -y, x'", "13": "'-z, x, -y'", "14": "'z, y, x'", "15": "'-z, -x, y'", "16": "'z, -y, -x'", "17": "'y, z, x'", "18": "'-x, -z, y'", "19": "'-y, z, -x'", "2": "'y, -x, -z'", "20": "'x, -z, -y'", "21": "'-y, -z, x'", "22": "'x, z, y'", "23": "'y, -z, -x'", "24": "'-x, z, -y'", "25": "'x+1/2, y+1/2, z'", "26": "'y+1/2, -x+1/2, -z'", "27": "'-x+1/2, -y+1/2, z'", "28": "'-y+1/2, x+1/2, -z'", "29": "'x+1/2, -y+1/2, -z'", "3": "'-x, -y, z'", "30": "'y+1/2, x+1/2, z'", "31": "'-x+1/2, y+1/2, -z'", "32": "'-y+1/2, -x+1/2, z'", "33": "'z+1/2, x+1/2, y'", "34": "'-z+1/2, y+1/2, -x'", "35": "'z+1/2, -x+1/2, -y'", "36": "'-z+1/2, -y+1/2, x'", "37": "'-z+1/2, x+1/2, -y'", "38": "'z+1/2, y+1/2, x'", "39": "'-z+1/2, -x+1/2, y'", "4": "'-y, x, -z'", "40": "'z+1/2, -y+1/2, -x'", "41": "'y+1/2, z+1/2, x'", "42": "'-x+1/2, -z+1/2, y'", "43": "'-y+1/2, z+1/2, -x'", "44": "'x+1/2, -z+1/2, -y'", "45": "'-y+1/2, -z+1/2, x'", "46": "'x+1/2, z+1/2, y'", "47": "'y+1/2, -z+1/2, -x'", "48": "'-x+1/2, z+1/2, -y'", "49": "'x+1/2, y, z+1/2'", "5": "'x, -y, -z'", "50": "'y+1/2, -x, -z+1/2'", "51": "'-x+1/2, -y, z+1/2'", "52": "'-y+1/2, x, -z+1/2'", "53": "'x+1/2, -y, -z+1/2'", "54": "'y+1/2, x, z+1/2'", "55": "'-x+1/2, y, -z+1/2'", "56": "'-y+1/2, -x, z+1/2'", "57": "'z+1/2, x, y+1/2'", "58": "'-z+1/2, y, -x+1/2'", "59": "'z+1/2, -x, -y+1/2'", "6": "'y, x, z'", "60": "'-z+1/2, -y, x+1/2'", "61": "'-z+1/2, x, -y+1/2'", "62": "'z+1/2, y, x+1/2'", "63": "'-z+1/2, -x, y+1/2'", "64": "'z+1/2, -y, -x+1/2'", "65": "'y+1/2, z, x+1/2'", "66": "'-x+1/2, -z, y+1/2'", "67": "'-y+1/2, z, -x+1/2'", "68": "'x+1/2, -z, -y+1/2'", "69": "'-y+1/2, -z, x+1/2'", "7": "'-x, y, -z'", "70": "'x+1/2, z, y+1/2'", "71": "'y+1/2, -z, -x+1/2'", "72": "'-x+1/2, z, -y+1/2'", "73": "'x, y+1/2, z+1/2'", "74": "'y, -x+1/2, -z+1/2'", "75": "'-x, -y+1/2, z+1/2'", "76": "'-y, x+1/2, -z+1/2'", "77": "'x, -y+1/2, -z+1/2'", "78": "'y, x+1/2, z+1/2'", "79": "'-x, y+1/2, -z+1/2'", "8": "'-y, -x, z'", "80": "'-y, -x+1/2, z+1/2'", "81": "'z, x+1/2, y+1/2'", "82": "'-z, y+1/2, -x+1/2'", "83": "'z, -x+1/2, -y+1/2'", "84": "'-z, -y+1/2, x+1/2'", "85": "'-z, x+1/2, -y+1/2'", "86": "'z, y+1/2, x+1/2'", "87": "'-z, -x+1/2, y+1/2'", "88": "'z, -y+1/2, -x+1/2'", "89": "'y, z+1/2, x+1/2'", "9": "'z, x, y'", "90": "'-x, -z+1/2, y+1/2'", "91": "'-y, z+1/2, -x+1/2'", "92": "'x, -z+1/2, -y+1/2'", "93": "'-y, -z+1/2, x+1/2'", "94": "'x, z+1/2, y+1/2'", "95": "'y, -z+1/2, -x+1/2'", "96": "'-x, z+1/2, -y+1/2'"}, "hash": "8229734812443017906290090957774947922074801519955027233536297259252445530718083298362732287401863159705801986815051880163623180034986555437989512251821334", "id": "MD_8229734812443017906290090"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1001926919128329310023502
|
10019269191283293100235024404413503814008097313664580553067451656205152176920706600087541293286427279878963325564686858020099277914913993030153716909317400
| 2025-04-16T20:58:52
|
DS_r2r8k3fyb6ny_0
| 1
|
VASP
|
DFT-PBE
| null |
[] |
[] | null | null | null | 0.768
| null | null | null | null | null |
CO_9036395465437657651905004
|
9036395465437657651905004590973478985401838654869795320316465322499878412739583508569968009891527525635298460957100355572498451710666747692415590920396760
|
3842029594697836989677036686960415841209052507619407464648843743187076811934037167283650403177263903517908211099925462560058611243614938569471093661866240
|
[
[
6.95202732,
0,
0
],
[
3.476013660000001,
6.020632266923448,
0
],
[
3.476013660000001,
2.0068774223078165,
5.676306537296141
]
] |
[
[
10.428040980000002,
6.020632266923448,
4.257229902972106
],
[
3.4760136600000004,
2.006877422307816,
1.4190766343240353
],
[
1.7380068300000004,
1.0034387111539083,
2.8381532686480706
],
[
5.21402049,
1.0034387111539083,
2.8381532686480706
],
[
5.21402049,
3.010316133461724,
0
],
[
1.7380068300000004,
3.010316133461724,
0
],
[
3.476013660000001,
4.013754844615632,
2.8381532686480706
],
[
3.47601366,
0,
0
],
[
0,
0,
0
],
[
6.952027320000001,
4.013754844615632,
2.8381532686480706
]
] |
[
true,
true,
true
] |
As2Au6RbRe
|
As2Au6RbRe
|
A6B2CD
|
[
"As",
"Au",
"Rb",
"Re"
] |
[
0.2,
0.6,
0.1,
0.1
] |
[
33,
33,
79,
79,
79,
79,
79,
79,
37,
75
] | 10
| 4
| 0
|
[
0,
0,
0
] |
[
"carolina_materials_53797"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/4974/MD_1806662873858622791324974.json
| null |
{"_cell_formula_units_Z": "1", "_cell_volume": "237.58521607", "_chemical_formula_structural": "RbRe(AsAu3)2", "_chemical_formula_sum": "'Rb1 Re1 As2 Au6'", "_symmetry_Int_Tables_number": "225", "_symmetry_space_group_name_H-M": "Fm-3m", "formula_pretty": "'Rb1Re1As2Au6'", "symmetry_dict": {"1": "'x, y, z'", "10": "'-y, -x, x+y+z'", "11": "'-x, -z, -y'", "12": "'x, z, y'", "13": "'z, -x-y-z, x'", "14": "'-z, x+y+z, -x'", "15": "'x+y+z, -y, -z'", "16": "'-x-y-z, y, z'", "17": "'y, z, x'", "18": "'-y, -z, -x'", "19": "'-x, x+y+z, -z'", "2": "'-x, -y, -z'", "20": "'x, -x-y-z, z'", "21": "'z, y, -x-y-z'", "22": "'-z, -y, x+y+z'", "23": "'x+y+z, -x, -y'", "24": "'-x-y-z, x, y'", "25": "'x, -x-y-z, y'", "26": "'-x, x+y+z, -y'", "27": "'-z, -y, -x'", "28": "'z, y, x'", "29": "'-x-y-z, x, z'", "3": "'-z, -x, x+y+z'", "30": "'x+y+z, -x, -z'", "31": "'-y, -z, x+y+z'", "32": "'y, z, -x-y-z'", "33": "'z, x, y'", "34": "'-z, -x, -y'", "35": "'x+y+z, -z, -x'", "36": "'-x-y-z, z, x'", "37": "'y, -x-y-z, z'", "38": "'-y, x+y+z, -z'", "39": "'-x, -y, x+y+z'", "4": "'z, x, -x-y-z'", "40": "'x, y, -x-y-z'", "41": "'-x-y-z, y, x'", "42": "'x+y+z, -y, -x'", "43": "'-y, -x, -z'", "44": "'y, x, z'", "45": "'x, z, -x-y-z'", "46": "'-x, -z, x+y+z'", "47": "'-z, x+y+z, -y'", "48": "'z, -x-y-z, y'", "5": "'-x-y-z, z, y'", "6": "'x+y+z, -z, -y'", "7": "'-y, x+y+z, -x'", "8": "'y, -x-y-z, x'", "9": "'y, x, -x-y-z'"}, "hash": "1806662873858622791324974648243583555772085370650632493650884426924236845087512708876100632506701385251753601411543735239640755317916491076078732329068029", "id": "MD_1806662873858622791324974"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1001955582698505341900054
|
10019555826985053419000547328246781656023781126583265095489875907435551697570173997757448333021614720514601304579738080086571393968507096149937011055477920
| 2025-04-16T16:49:30
|
DS_r2r8k3fyb6ny_0
| 1
|
VASP
|
DFT-PBE
| null |
[] |
[] | null | null | null | 0.948
| null | null | null | null | null |
CO_9939884880407561545060638
|
993988488040756154506063852183206479003630364675689322766173782835386388058203224027769627783091116959169154157144170075168095553099340703097625245986145
|
814104199088310809034064579029000675957335631558473829924064220664015969695790630353010150448486969835919447527324525415979292195009785522931823598158296
|
[
[
6.47907916,
0,
0
],
[
3.239539580000001,
5.611047145690341,
0
],
[
3.239539580000001,
1.8703490485634475,
5.290145981700083
]
] |
[
[
9.718618740000002,
5.611047145690341,
3.9676094862750624
],
[
3.2395395800000006,
1.870349048563447,
1.3225364954250207
],
[
0,
0,
0
],
[
6.479079160000001,
3.740698097126894,
2.6450729908500414
],
[
1.6197697900000005,
0.9351745242817238,
2.6450729908500414
],
[
4.859309370000001,
0.9351745242817238,
2.6450729908500414
],
[
4.859309370000001,
2.8055235728451704,
0
],
[
1.6197697900000005,
2.8055235728451704,
0
],
[
3.239539580000001,
3.740698097126894,
2.6450729908500414
],
[
3.23953958,
0,
0
]
] |
[
true,
true,
true
] |
Co2FeIrMg6
|
Co2FeIrMg6
|
A6B2CD
|
[
"Co",
"Fe",
"Ir",
"Mg"
] |
[
0.2,
0.1,
0.1,
0.6
] |
[
27,
27,
26,
77,
12,
12,
12,
12,
12,
12
] | 10
| 4
| 0
|
[
0,
0,
0
] |
[
"carolina_materials_93651"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/9464/MD_1130354749627627900079464.json
| null |
{"_cell_formula_units_Z": "1", "_cell_volume": "192.32018170", "_chemical_formula_structural": "Mg6FeCo2Ir", "_chemical_formula_sum": "'Mg6 Fe1 Co2 Ir1'", "_symmetry_Int_Tables_number": "225", "_symmetry_space_group_name_H-M": "Fm-3m", "formula_pretty": "'Mg6Fe1Co2Ir1'", "symmetry_dict": {"1": "'x, y, z'", "10": "'-y, -x, x+y+z'", "11": "'-x, -z, -y'", "12": "'x, z, y'", "13": "'z, -x-y-z, x'", "14": "'-z, x+y+z, -x'", "15": "'x+y+z, -y, -z'", "16": "'-x-y-z, y, z'", "17": "'y, z, x'", "18": "'-y, -z, -x'", "19": "'-x, x+y+z, -z'", "2": "'-x, -y, -z'", "20": "'x, -x-y-z, z'", "21": "'z, y, -x-y-z'", "22": "'-z, -y, x+y+z'", "23": "'x+y+z, -x, -y'", "24": "'-x-y-z, x, y'", "25": "'x, -x-y-z, y'", "26": "'-x, x+y+z, -y'", "27": "'-z, -y, -x'", "28": "'z, y, x'", "29": "'-x-y-z, x, z'", "3": "'-z, -x, x+y+z'", "30": "'x+y+z, -x, -z'", "31": "'-y, -z, x+y+z'", "32": "'y, z, -x-y-z'", "33": "'z, x, y'", "34": "'-z, -x, -y'", "35": "'x+y+z, -z, -x'", "36": "'-x-y-z, z, x'", "37": "'y, -x-y-z, z'", "38": "'-y, x+y+z, -z'", "39": "'-x, -y, x+y+z'", "4": "'z, x, -x-y-z'", "40": "'x, y, -x-y-z'", "41": "'-x-y-z, y, x'", "42": "'x+y+z, -y, -x'", "43": "'-y, -x, -z'", "44": "'y, x, z'", "45": "'x, z, -x-y-z'", "46": "'-x, -z, x+y+z'", "47": "'-z, x+y+z, -y'", "48": "'z, -x-y-z, y'", "5": "'-x-y-z, z, y'", "6": "'x+y+z, -z, -y'", "7": "'-y, x+y+z, -x'", "8": "'y, -x-y-z, x'", "9": "'y, x, -x-y-z'"}, "hash": "11303547496276279000794642670575037229610515984493474498260868389299410659219071815478945363662171801340356066726258836504459129771075960163372825855043737", "id": "MD_1130354749627627900079464"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1001955725118446196001777
|
1001955725118446196001777181130305939083163069338889531649136048388182161829186076098149759897717695653304523245217745077427126883668863558350868082956294
| 2025-04-16T17:10:53
|
DS_r2r8k3fyb6ny_0
| 1
|
VASP
|
DFT-PBE
| null |
[] |
[] | null | null | null | 2.346
| null | null | null | null | null |
CO_1297896159093107904059991
|
1297896159093107904059991592073325030380800968107987798064059473782723934684699791907891014980184415384747642047775137972024872562102627817269188007596226
|
7760506234875247743374073934406612823447208196414853599327380645874508692094997364539805137684534567386747845321469562846146910123633328580321858042588941
|
[
[
5.46796144,
0,
0
],
[
2.7339807200000004,
4.735393513953739,
0
],
[
2.7339807200000004,
1.578464504651247,
4.464571820404645
]
] |
[
[
0,
0,
0
],
[
5.46796144,
4.770898736858403,
3.3735348491869104
],
[
5.46796144,
1.5429592817465836,
1.0910369712177341
],
[
6.865700225002467,
3.9639138730804477,
1.0910369712177341
],
[
4.070222654997533,
2.3499441455245385,
3.3735348491869104
],
[
6.865700225002467,
2.3499441455245385,
3.3735348491869104
],
[
4.070222654997533,
3.9639138730804477,
1.0910369712177341
],
[
8.20194216,
4.73539351395374,
3.3484288653034837
],
[
2.73398072,
1.5784645046512467,
1.1161429551011612
],
[
5.46796144,
3.1569290093024933,
2.2322859102023225
]
] |
[
true,
true,
true
] |
C6AsMo2Tc
|
AsC6Mo2Tc
|
A6B2CD
|
[
"As",
"C",
"Mo",
"Tc"
] |
[
0.1,
0.6,
0.2,
0.1
] |
[
33,
6,
6,
6,
6,
6,
6,
42,
42,
43
] | 10
| 4
| 0
|
[
0,
0,
0
] |
[
"carolina_materials_17012"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/7044/MD_7027228693261689224787044.json
| null |
{"_cell_formula_units_Z": "1", "_cell_volume": "115.60093133", "_chemical_formula_structural": "TcMo2AsC6", "_chemical_formula_sum": "'Tc1 Mo2 As1 C6'", "_symmetry_Int_Tables_number": "225", "_symmetry_space_group_name_H-M": "Fm-3m", "formula_pretty": "'Tc1Mo2As1C6'", "symmetry_dict": {"1": "'x, y, z'", "10": "'-y, -x, x+y+z'", "11": "'-x, -z, -y'", "12": "'x, z, y'", "13": "'z, -x-y-z, x'", "14": "'-z, x+y+z, -x'", "15": "'x+y+z, -y, -z'", "16": "'-x-y-z, y, z'", "17": "'y, z, x'", "18": "'-y, -z, -x'", "19": "'-x, x+y+z, -z'", "2": "'-x, -y, -z'", "20": "'x, -x-y-z, z'", "21": "'z, y, -x-y-z'", "22": "'-z, -y, x+y+z'", "23": "'x+y+z, -x, -y'", "24": "'-x-y-z, x, y'", "25": "'x, -x-y-z, y'", "26": "'-x, x+y+z, -y'", "27": "'-z, -y, -x'", "28": "'z, y, x'", "29": "'-x-y-z, x, z'", "3": "'-z, -x, x+y+z'", "30": "'x+y+z, -x, -z'", "31": "'-y, -z, x+y+z'", "32": "'y, z, -x-y-z'", "33": "'z, x, y'", "34": "'-z, -x, -y'", "35": "'x+y+z, -z, -x'", "36": "'-x-y-z, z, x'", "37": "'y, -x-y-z, z'", "38": "'-y, x+y+z, -z'", "39": "'-x, -y, x+y+z'", "4": "'z, x, -x-y-z'", "40": "'x, y, -x-y-z'", "41": "'-x-y-z, y, x'", "42": "'x+y+z, -y, -x'", "43": "'-y, -x, -z'", "44": "'y, x, z'", "45": "'x, z, -x-y-z'", "46": "'-x, -z, x+y+z'", "47": "'-z, x+y+z, -y'", "48": "'z, -x-y-z, y'", "5": "'-x-y-z, z, y'", "6": "'x+y+z, -z, -y'", "7": "'-y, x+y+z, -x'", "8": "'y, -x-y-z, x'", "9": "'y, x, -x-y-z'"}, "hash": "7027228693261689224787044361841545279047832288631790049031285429539771079361836785259282279682104561610387697915032908183598316620571157627507413705468110", "id": "MD_7027228693261689224787044"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1001969107939181022750643
|
10019691079391810227506436966818809450470918123874145737991320617734411775869475869816681177034924146407744635546613242554832536489056158138673484430519119
| 2025-04-16T19:57:50
|
DS_r2r8k3fyb6ny_0
| 1
|
VASP
|
DFT-PBE
| null |
[] |
[] | null | null | null | 1.457
| null | null | null | null | null |
CO_7531961401677963513998059
|
7531961401677963513998059390921172180126219100232657077634141257742411417229278365490824474931884359576278213561063334979305516137557104873420355455544158
|
2557050097871490048767698608376943063932649841782309639645143016207042302995046979731257289262141309740953039008571243812918984648427482746758117637428264
|
[
[
6.63352449,
0,
0
],
[
3.316762244847508,
5.744799986045897,
0
],
[
3.316761605152482,
1.914933451791364,
5.416249717130439
]
] |
[
[
9.950286254999993,
5.744800078377946,
4.062187287847829
],
[
3.3167620849999975,
1.9149333594593152,
1.3540624292826098
],
[
0,
0,
0
],
[
6.633524169999995,
3.8298667189186304,
2.7081248585652196
],
[
6.633523994605848,
5.929042327664948,
4.192466237981368
],
[
6.633524345394141,
1.7306911101723124,
1.2237834791490703
],
[
8.4514639541021,
4.8794544726839755,
1.2237834791490703
],
[
4.815584385897889,
2.7802789651532858,
4.192466237981368
],
[
8.451463603480972,
2.7802789651532858,
4.192466237981368
],
[
4.815584736519018,
4.8794544726839755,
1.2237834791490703
]
] |
[
true,
true,
true
] |
As2PPbTc6
|
As2PPbTc6
|
A6B2CD
|
[
"As",
"P",
"Pb",
"Tc"
] |
[
0.2,
0.1,
0.1,
0.6
] |
[
33,
33,
15,
82,
43,
43,
43,
43,
43,
43
] | 10
| 4
| 0
|
[
0,
0,
0
] |
[
"carolina_materials_108535"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/5489/MD_1095553134611706378535489.json
| null |
{"_cell_formula_units_Z": "1", "_cell_volume": "206.40391437", "_chemical_formula_structural": "Tc6As2PPb", "_chemical_formula_sum": "'Tc6 As2 P1 Pb1'", "_symmetry_Int_Tables_number": "225", "_symmetry_space_group_name_H-M": "Fm-3m", "formula_pretty": "'Tc6As2P1Pb1'", "symmetry_dict": {"1": "'x, y, z'", "10": "'-y, -x, x+y+z'", "11": "'-x, -z, -y'", "12": "'x, z, y'", "13": "'z, -x-y-z, x'", "14": "'-z, x+y+z, -x'", "15": "'x+y+z, -y, -z'", "16": "'-x-y-z, y, z'", "17": "'y, z, x'", "18": "'-y, -z, -x'", "19": "'-x, x+y+z, -z'", "2": "'-x, -y, -z'", "20": "'x, -x-y-z, z'", "21": "'z, y, -x-y-z'", "22": "'-z, -y, x+y+z'", "23": "'x+y+z, -x, -y'", "24": "'-x-y-z, x, y'", "25": "'x, -x-y-z, y'", "26": "'-x, x+y+z, -y'", "27": "'-z, -y, -x'", "28": "'z, y, x'", "29": "'-x-y-z, x, z'", "3": "'-z, -x, x+y+z'", "30": "'x+y+z, -x, -z'", "31": "'-y, -z, x+y+z'", "32": "'y, z, -x-y-z'", "33": "'z, x, y'", "34": "'-z, -x, -y'", "35": "'x+y+z, -z, -x'", "36": "'-x-y-z, z, x'", "37": "'y, -x-y-z, z'", "38": "'-y, x+y+z, -z'", "39": "'-x, -y, x+y+z'", "4": "'z, x, -x-y-z'", "40": "'x, y, -x-y-z'", "41": "'-x-y-z, y, x'", "42": "'x+y+z, -y, -x'", "43": "'-y, -x, -z'", "44": "'y, x, z'", "45": "'x, z, -x-y-z'", "46": "'-x, -z, x+y+z'", "47": "'-z, x+y+z, -y'", "48": "'z, -x-y-z, y'", "5": "'-x-y-z, z, y'", "6": "'x+y+z, -z, -y'", "7": "'-y, x+y+z, -x'", "8": "'y, -x-y-z, x'", "9": "'y, x, -x-y-z'"}, "hash": "10955531346117063785354890603067842015182138500982059498499319311376783684002602164731928401092211210314507872410549450236471282256866784328582150112506361", "id": "MD_1095553134611706378535489"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1001983523941679466590777
|
10019835239416794665907778910892861349842998631750858970651975994289504940771661878081518321884671340502165769114176617026969461404131995365393744415009548
| 2025-04-16T18:29:57
|
DS_r2r8k3fyb6ny_0
| 1
|
VASP
|
DFT-PBE
| null |
[] |
[] | null | null | null | 0.69
| null | null | null | null | null |
CO_5077110379249895067716563
|
5077110379249895067716563136816703801207592412379439868696780087688783527163623902172433680653200338842923281616337739365706440936657996240046361277735799
|
3065013198832379901338983475391892947231827868613524361058576258679906676367028250875558112793415073566274252162858274997580750610584295939993838362429746
|
[
[
7.40471587,
0,
0
],
[
3.702357935000001,
6.41267205122579,
0
],
[
3.702357935000001,
2.1375573504085974,
6.045925190596272
]
] |
[
[
7.404715870000002,
4.275114700817194,
3.022962595298136
],
[
7.404715870000002,
6.347256811142707,
4.488188333091509
],
[
7.404715870000001,
2.2029725904916813,
1.5577368575047628
],
[
9.199243577793393,
5.311185755979951,
1.5577368575047628
],
[
5.610188162206611,
3.2390436456544376,
4.488188333091509
],
[
9.199243577793393,
3.2390436456544376,
4.488188333091509
],
[
5.610188162206611,
5.311185755979951,
1.5577368575047628
],
[
0,
0,
0
],
[
11.107073805000002,
6.41267205122579,
4.534443892947204
],
[
3.702357935000001,
2.137557350408597,
1.511481297649068
]
] |
[
true,
true,
true
] |
AuGe6InTl2
|
AuGe6InTl2
|
A6B2CD
|
[
"Au",
"Ge",
"In",
"Tl"
] |
[
0.1,
0.6,
0.1,
0.2
] |
[
79,
32,
32,
32,
32,
32,
32,
49,
81,
81
] | 10
| 4
| 0
|
[
0,
0,
0
] |
[
"carolina_materials_148247"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/0008/MD_3173604113261871692480008.json
| null |
{"_cell_formula_units_Z": "1", "_cell_volume": "287.08479986", "_chemical_formula_structural": "Tl2InGe6Au", "_chemical_formula_sum": "'Tl2 In1 Ge6 Au1'", "_symmetry_Int_Tables_number": "225", "_symmetry_space_group_name_H-M": "Fm-3m", "formula_pretty": "'Tl2In1Ge6Au1'", "symmetry_dict": {"1": "'x, y, z'", "10": "'-y, -x, x+y+z'", "11": "'-x, -z, -y'", "12": "'x, z, y'", "13": "'z, -x-y-z, x'", "14": "'-z, x+y+z, -x'", "15": "'x+y+z, -y, -z'", "16": "'-x-y-z, y, z'", "17": "'y, z, x'", "18": "'-y, -z, -x'", "19": "'-x, x+y+z, -z'", "2": "'-x, -y, -z'", "20": "'x, -x-y-z, z'", "21": "'z, y, -x-y-z'", "22": "'-z, -y, x+y+z'", "23": "'x+y+z, -x, -y'", "24": "'-x-y-z, x, y'", "25": "'x, -x-y-z, y'", "26": "'-x, x+y+z, -y'", "27": "'-z, -y, -x'", "28": "'z, y, x'", "29": "'-x-y-z, x, z'", "3": "'-z, -x, x+y+z'", "30": "'x+y+z, -x, -z'", "31": "'-y, -z, x+y+z'", "32": "'y, z, -x-y-z'", "33": "'z, x, y'", "34": "'-z, -x, -y'", "35": "'x+y+z, -z, -x'", "36": "'-x-y-z, z, x'", "37": "'y, -x-y-z, z'", "38": "'-y, x+y+z, -z'", "39": "'-x, -y, x+y+z'", "4": "'z, x, -x-y-z'", "40": "'x, y, -x-y-z'", "41": "'-x-y-z, y, x'", "42": "'x+y+z, -y, -x'", "43": "'-y, -x, -z'", "44": "'y, x, z'", "45": "'x, z, -x-y-z'", "46": "'-x, -z, x+y+z'", "47": "'-z, x+y+z, -y'", "48": "'z, -x-y-z, y'", "5": "'-x-y-z, z, y'", "6": "'x+y+z, -z, -y'", "7": "'-y, x+y+z, -x'", "8": "'y, -x-y-z, x'", "9": "'y, x, -x-y-z'"}, "hash": "3173604113261871692480008752372777007424122248955548622690944859203866997278818789930640601357050080993059733984291538801441303914734099653932133996079008", "id": "MD_3173604113261871692480008"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1001921996013849296650839
|
10019219960138492966508394680537173776568821564636154438921678685091028746612491323535948189920537448228360687131381535483710321818232680420442984485996517
| 2025-04-17T18:16:17
|
DS_r2r8k3fyb6ny_0
| 1
|
VASP
|
DFT-PBE
| null |
[] |
[] | null | null | null | 1.149
| null | null | null | null | null |
CO_7301205632435687548736231
|
7301205632435687548736231013411055356148013325114702385612153224415997248997071075415175394521794926664092135004886397275606377851020427971313242653008149
|
8891366808847294797127361732257429406966028537804967185821459632954472797959967379045600162222332800458368358699966280967908614622928132092397757193272138
|
[
[
5.77232027,
0,
0
],
[
2.8861601350000003,
4.998975992599849,
0
],
[
2.8861601350000003,
1.6663253308666168,
4.7130797644748075
]
] |
[
[
5.77232027,
5.016453812383256,
3.547168508245309
],
[
5.77232027,
1.6488475110832093,
1.1659112562294984
],
[
7.230536573435196,
4.174552237058244,
1.1659112562294984
],
[
4.3141039665648035,
2.490749086408221,
3.547168508245309
],
[
7.230536573435196,
2.490749086408221,
3.547168508245309
],
[
4.3141039665648035,
4.174552237058244,
1.1659112562294984
],
[
8.658480405,
4.998975992599849,
3.5348098233561056
],
[
2.8861601350000003,
1.6663253308666164,
1.1782699411187019
],
[
5.772320270000001,
3.3326506617332328,
2.3565398822374037
],
[
0,
0,
0
]
] |
[
true,
true,
true
] |
B6Ge2OsV
|
B6Ge2OsV
|
A6B2CD
|
[
"B",
"Ge",
"Os",
"V"
] |
[
0.6,
0.2,
0.1,
0.1
] |
[
5,
5,
5,
5,
5,
5,
32,
32,
76,
23
] | 10
| 4
| 0
|
[
0,
0,
0
] |
[
"carolina_materials_169049"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/4275/MD_6053140333958857971254275.json
| null |
{"_cell_formula_units_Z": "1", "_cell_volume": "135.99917064", "_chemical_formula_structural": "VGe2B6Os", "_chemical_formula_sum": "'V1 Ge2 B6 Os1'", "_symmetry_Int_Tables_number": "225", "_symmetry_space_group_name_H-M": "Fm-3m", "formula_pretty": "'V1Ge2B6Os1'", "symmetry_dict": {"1": "'x, y, z'", "10": "'-y, -x, x+y+z'", "11": "'-x, -z, -y'", "12": "'x, z, y'", "13": "'z, -x-y-z, x'", "14": "'-z, x+y+z, -x'", "15": "'x+y+z, -y, -z'", "16": "'-x-y-z, y, z'", "17": "'y, z, x'", "18": "'-y, -z, -x'", "19": "'-x, x+y+z, -z'", "2": "'-x, -y, -z'", "20": "'x, -x-y-z, z'", "21": "'z, y, -x-y-z'", "22": "'-z, -y, x+y+z'", "23": "'x+y+z, -x, -y'", "24": "'-x-y-z, x, y'", "25": "'x, -x-y-z, y'", "26": "'-x, x+y+z, -y'", "27": "'-z, -y, -x'", "28": "'z, y, x'", "29": "'-x-y-z, x, z'", "3": "'-z, -x, x+y+z'", "30": "'x+y+z, -x, -z'", "31": "'-y, -z, x+y+z'", "32": "'y, z, -x-y-z'", "33": "'z, x, y'", "34": "'-z, -x, -y'", "35": "'x+y+z, -z, -x'", "36": "'-x-y-z, z, x'", "37": "'y, -x-y-z, z'", "38": "'-y, x+y+z, -z'", "39": "'-x, -y, x+y+z'", "4": "'z, x, -x-y-z'", "40": "'x, y, -x-y-z'", "41": "'-x-y-z, y, x'", "42": "'x+y+z, -y, -x'", "43": "'-y, -x, -z'", "44": "'y, x, z'", "45": "'x, z, -x-y-z'", "46": "'-x, -z, x+y+z'", "47": "'-z, x+y+z, -y'", "48": "'z, -x-y-z, y'", "5": "'-x-y-z, z, y'", "6": "'x+y+z, -z, -y'", "7": "'-y, x+y+z, -x'", "8": "'y, -x-y-z, x'", "9": "'y, x, -x-y-z'"}, "hash": "6053140333958857971254275128189769659662121432334596745232870849583524595129262059487285073625014617767464514289015232644454850052247346260189002110562349", "id": "MD_6053140333958857971254275"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1001913651136350365352505
|
10019136511363503653525053236213170959681022655034951215035897822782601023815996698621828595541065962906740255155585709771512543388159876138371683328717675
| 2025-04-16T16:33:27
|
DS_r2r8k3fyb6ny_0
| 1
|
VASP
|
DFT-PBE
| null |
[] |
[] | null | null | null | -1.245
| null | null | null | null | null |
CO_9832107677265674561113708
|
9832107677265674561113708556332308621972648633569529941833664825172877093986258182941814675657817597150466087776110540726591522931070465026707493833952606
|
1303693285241196288896277871509794380066708305649715063755176237823456774363253781292199985057738534635779069220745764499122377978797605416928024690326489
|
[
[
6.91693952,
0,
0
],
[
0,
6.91693952,
0
],
[
0,
0,
6.91693952
]
] |
[
[
1.72923488,
1.72923488,
1.72923488
],
[
1.72923488,
5.18770464,
5.18770464
],
[
5.18770464,
1.72923488,
5.18770464
],
[
5.18770464,
5.18770464,
1.72923488
],
[
3.45846976,
0,
0
],
[
3.45846976,
3.45846976,
3.45846976
],
[
0,
0,
3.45846976
],
[
0,
3.45846976,
0
],
[
1.72923488,
1.72923488,
5.18770464
],
[
1.72923488,
5.18770464,
1.72923488
],
[
5.18770464,
1.72923488,
1.72923488
],
[
5.18770464,
5.18770464,
5.18770464
],
[
3.45846976,
1.9749043742870014,
0
],
[
0,
1.4835653857129982,
0
],
[
1.4835653857129982,
0,
0
],
[
5.433374134287001,
0,
0
],
[
3.45846976,
0,
4.942035145712999
],
[
3.45846976,
0,
1.9749043742870014
],
[
3.45846976,
5.433374134287001,
3.45846976
],
[
0,
4.942035145712999,
3.45846976
],
[
1.4835653857129982,
3.45846976,
3.45846976
],
[
5.433374134287001,
3.45846976,
3.45846976
],
[
3.45846976,
3.45846976,
1.4835653857129982
],
[
3.45846976,
3.45846976,
5.433374134287001
],
[
0,
1.9749043742870014,
3.45846976
],
[
3.45846976,
1.4835653857129982,
3.45846976
],
[
4.942035145712999,
0,
3.45846976
],
[
1.9749043742870014,
0,
3.45846976
],
[
0,
0,
1.4835653857129982
],
[
0,
0,
5.433374134287001
],
[
0,
5.433374134287001,
0
],
[
3.45846976,
4.942035145712999,
0
],
[
4.942035145712999,
3.45846976,
0
],
[
1.9749043742870014,
3.45846976,
0
],
[
0,
3.45846976,
4.942035145712999
],
[
0,
3.45846976,
1.9749043742870014
]
] |
[
true,
true,
true
] |
H24Ag4Hf4Hg4
|
AgH6HfHg
|
A6BCD
|
[
"Ag",
"H",
"Hf",
"Hg"
] |
[
0.1111111111111111,
0.6666666666666666,
0.1111111111111111,
0.1111111111111111
] |
[
72,
72,
72,
72,
47,
47,
47,
47,
80,
80,
80,
80,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 36
| 4
| 0
|
[
0,
0,
0
] |
[
"carolina_materials_35381"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/1246/MD_6113348596485864934451246.json
| null |
{"_cell_formula_units_Z": "4", "_cell_volume": "330.93441631", "_chemical_formula_structural": "HfAgHgH6", "_chemical_formula_sum": "'Hf4 Ag4 Hg4 H24'", "_symmetry_Int_Tables_number": "216", "_symmetry_space_group_name_H-M": "F-43m", "formula_pretty": "'Hf4Ag4Hg4H24'", "symmetry_dict": {"1": "'x, y, z'", "10": "'-z, y, -x'", "11": "'z, -x, -y'", "12": "'-z, -y, x'", "13": "'-z, x, -y'", "14": "'z, y, x'", "15": "'-z, -x, y'", "16": "'z, -y, -x'", "17": "'y, z, x'", "18": "'-x, -z, y'", "19": "'-y, z, -x'", "2": "'y, -x, -z'", "20": "'x, -z, -y'", "21": "'-y, -z, x'", "22": "'x, z, y'", "23": "'y, -z, -x'", "24": "'-x, z, -y'", "25": "'x+1/2, y+1/2, z'", "26": "'y+1/2, -x+1/2, -z'", "27": "'-x+1/2, -y+1/2, z'", "28": "'-y+1/2, x+1/2, -z'", "29": "'x+1/2, -y+1/2, -z'", "3": "'-x, -y, z'", "30": "'y+1/2, x+1/2, z'", "31": "'-x+1/2, y+1/2, -z'", "32": "'-y+1/2, -x+1/2, z'", "33": "'z+1/2, x+1/2, y'", "34": "'-z+1/2, y+1/2, -x'", "35": "'z+1/2, -x+1/2, -y'", "36": "'-z+1/2, -y+1/2, x'", "37": "'-z+1/2, x+1/2, -y'", "38": "'z+1/2, y+1/2, x'", "39": "'-z+1/2, -x+1/2, y'", "4": "'-y, x, -z'", "40": "'z+1/2, -y+1/2, -x'", "41": "'y+1/2, z+1/2, x'", "42": "'-x+1/2, -z+1/2, y'", "43": "'-y+1/2, z+1/2, -x'", "44": "'x+1/2, -z+1/2, -y'", "45": "'-y+1/2, -z+1/2, x'", "46": "'x+1/2, z+1/2, y'", "47": "'y+1/2, -z+1/2, -x'", "48": "'-x+1/2, z+1/2, -y'", "49": "'x+1/2, y, z+1/2'", "5": "'x, -y, -z'", "50": "'y+1/2, -x, -z+1/2'", "51": "'-x+1/2, -y, z+1/2'", "52": "'-y+1/2, x, -z+1/2'", "53": "'x+1/2, -y, -z+1/2'", "54": "'y+1/2, x, z+1/2'", "55": "'-x+1/2, y, -z+1/2'", "56": "'-y+1/2, -x, z+1/2'", "57": "'z+1/2, x, y+1/2'", "58": "'-z+1/2, y, -x+1/2'", "59": "'z+1/2, -x, -y+1/2'", "6": "'y, x, z'", "60": "'-z+1/2, -y, x+1/2'", "61": "'-z+1/2, x, -y+1/2'", "62": "'z+1/2, y, x+1/2'", "63": "'-z+1/2, -x, y+1/2'", "64": "'z+1/2, -y, -x+1/2'", "65": "'y+1/2, z, x+1/2'", "66": "'-x+1/2, -z, y+1/2'", "67": "'-y+1/2, z, -x+1/2'", "68": "'x+1/2, -z, -y+1/2'", "69": "'-y+1/2, -z, x+1/2'", "7": "'-x, y, -z'", "70": "'x+1/2, z, y+1/2'", "71": "'y+1/2, -z, -x+1/2'", "72": "'-x+1/2, z, -y+1/2'", "73": "'x, y+1/2, z+1/2'", "74": "'y, -x+1/2, -z+1/2'", "75": "'-x, -y+1/2, z+1/2'", "76": "'-y, x+1/2, -z+1/2'", "77": "'x, -y+1/2, -z+1/2'", "78": "'y, x+1/2, z+1/2'", "79": "'-x, y+1/2, -z+1/2'", "8": "'-y, -x, z'", "80": "'-y, -x+1/2, z+1/2'", "81": "'z, x+1/2, y+1/2'", "82": "'-z, y+1/2, -x+1/2'", "83": "'z, -x+1/2, -y+1/2'", "84": "'-z, -y+1/2, x+1/2'", "85": "'-z, x+1/2, -y+1/2'", "86": "'z, y+1/2, x+1/2'", "87": "'-z, -x+1/2, y+1/2'", "88": "'z, -y+1/2, -x+1/2'", "89": "'y, z+1/2, x+1/2'", "9": "'z, x, y'", "90": "'-x, -z+1/2, y+1/2'", "91": "'-y, z+1/2, -x+1/2'", "92": "'x, -z+1/2, -y+1/2'", "93": "'-y, -z+1/2, x+1/2'", "94": "'x, z+1/2, y+1/2'", "95": "'y, -z+1/2, -x+1/2'", "96": "'-x, z+1/2, -y+1/2'"}, "hash": "6113348596485864934451246002698087744500012550954179166516428245315171496892238743146714914282490355822477752793746789765773771247441236791731853420190536", "id": "MD_6113348596485864934451246"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1001997330826093222463511
|
10019973308260932224635118122477368100591439996030294244380482984189252559429771152599877254150071180249371814315354993758227407251250982737956523366756700
| 2025-04-16T15:44:22
|
DS_r2r8k3fyb6ny_0
| 1
|
VASP
|
DFT-PBE
| null |
[] |
[] | null | null | null | -2.195
| null | null | null | null | null |
CO_1004091093836954958713036
|
10040910938369549587130364075774615873304023480936560443234074316356805347484027513533196358547400750863717099504302136482332581666953740840835274076940289
|
5480075056229886423981517327972578964274270807987253108405757866893953143496725160325352003466155814534373215421219859445887132677415441719421962893353636
|
[
[
5.27492133,
0,
0
],
[
2.6374606651093333,
4.568215539818114,
0
],
[
2.6374603748906633,
1.522738569125323,
4.3069550728112365
]
] |
[
[
7.912381777499997,
4.568215581707578,
3.2302163046084273
],
[
2.637460592499999,
1.5227385272358593,
1.0767387682028091
],
[
5.274921184999998,
3.0454770544717187,
2.1534775364056182
],
[
5.274921088828356,
4.511444371886228,
3.1900730283654353
],
[
5.27492128117164,
1.5795097370572095,
1.1168820444458012
],
[
6.54448634022351,
3.778460670174031,
1.1168820444458012
],
[
4.005356029776486,
2.3124934387694065,
3.1900730283654353
],
[
6.544486174149578,
2.3124934235420205,
3.1900729852958842
],
[
4.005356195850418,
3.7784606854014164,
1.1168820875153522
],
[
0,
0,
0
]
] |
[
true,
true,
true
] |
Al2CoO6Zn
|
Al2CoO6Zn
|
A6B2CD
|
[
"Al",
"Co",
"O",
"Zn"
] |
[
0.2,
0.1,
0.6,
0.1
] |
[
13,
13,
27,
8,
8,
8,
8,
8,
8,
30
] | 10
| 4
| 0
|
[
0,
0,
0
] |
[
"carolina_materials_151002"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/1392/MD_5705806959301352093121392.json
| null |
{"_cell_formula_units_Z": "1", "_cell_volume": "103.78460011", "_chemical_formula_structural": "Al2ZnCoO6", "_chemical_formula_sum": "'Al2 Zn1 Co1 O6'", "_symmetry_Int_Tables_number": "225", "_symmetry_space_group_name_H-M": "Fm-3m", "formula_pretty": "'Al2Zn1Co1O6'", "symmetry_dict": {"1": "'x, y, z'", "10": "'-y, -x, x+y+z'", "11": "'-x, -z, -y'", "12": "'x, z, y'", "13": "'z, -x-y-z, x'", "14": "'-z, x+y+z, -x'", "15": "'x+y+z, -y, -z'", "16": "'-x-y-z, y, z'", "17": "'y, z, x'", "18": "'-y, -z, -x'", "19": "'-x, x+y+z, -z'", "2": "'-x, -y, -z'", "20": "'x, -x-y-z, z'", "21": "'z, y, -x-y-z'", "22": "'-z, -y, x+y+z'", "23": "'x+y+z, -x, -y'", "24": "'-x-y-z, x, y'", "25": "'x, -x-y-z, y'", "26": "'-x, x+y+z, -y'", "27": "'-z, -y, -x'", "28": "'z, y, x'", "29": "'-x-y-z, x, z'", "3": "'-z, -x, x+y+z'", "30": "'x+y+z, -x, -z'", "31": "'-y, -z, x+y+z'", "32": "'y, z, -x-y-z'", "33": "'z, x, y'", "34": "'-z, -x, -y'", "35": "'x+y+z, -z, -x'", "36": "'-x-y-z, z, x'", "37": "'y, -x-y-z, z'", "38": "'-y, x+y+z, -z'", "39": "'-x, -y, x+y+z'", "4": "'z, x, -x-y-z'", "40": "'x, y, -x-y-z'", "41": "'-x-y-z, y, x'", "42": "'x+y+z, -y, -x'", "43": "'-y, -x, -z'", "44": "'y, x, z'", "45": "'x, z, -x-y-z'", "46": "'-x, -z, x+y+z'", "47": "'-z, x+y+z, -y'", "48": "'z, -x-y-z, y'", "5": "'-x-y-z, z, y'", "6": "'x+y+z, -z, -y'", "7": "'-y, x+y+z, -x'", "8": "'y, -x-y-z, x'", "9": "'y, x, -x-y-z'"}, "hash": "5705806959301352093121392231028850902410810998504743807619909479281792308633958092427630099945244407901593724912410766551142751262610248318872922532871864", "id": "MD_5705806959301352093121392"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1001948500744722481100840
|
10019485007447224811008408910637703634850326496026451164686657509415220740898619194440367422752667952236660183334125061908866934214158582645816366859728968
| 2025-04-16T21:38:17
|
DS_r2r8k3fyb6ny_0
| 1
|
VASP
|
DFT-PBE
| null |
[] |
[] | null | null | null | 0.957
| null | null | null | null | null |
CO_3272609749560081344002860
|
3272609749560081344002860082605658394279729443940515575475760702904825104901999982955474148359482969346515927433415242606304736199415765094382366879618667
|
10944599093147385644368016681606298610099277496615071189981727283384004735668378632402864234601393232982953187276716323706086463068405879051414224392202427
|
[
[
6.43541721,
0,
0
],
[
3.2177086050000008,
5.573234787811574,
0
],
[
3.2177086050000008,
1.8577449292705255,
5.254496148808445
]
] |
[
[
0,
0,
0
],
[
6.435417210000001,
3.71548985854105,
2.6272480744042226
],
[
9.653125815000001,
5.573234787811574,
3.9408721116063337
],
[
3.2177086050000003,
1.857744929270525,
1.3136240372021113
],
[
1.6088543025000004,
0.9288724646352627,
2.6272480744042226
],
[
4.8265629075000005,
0.9288724646352627,
2.6272480744042226
],
[
4.8265629075000005,
2.786617393905787,
0
],
[
1.6088543025000004,
2.786617393905787,
0
],
[
3.2177086050000008,
3.71548985854105,
2.6272480744042226
],
[
3.217708605,
0,
0
]
] |
[
true,
true,
true
] |
AlFeMn2Ta6
|
AlFeMn2Ta6
|
A6B2CD
|
[
"Al",
"Fe",
"Mn",
"Ta"
] |
[
0.1,
0.1,
0.2,
0.6
] |
[
13,
26,
25,
25,
73,
73,
73,
73,
73,
73
] | 10
| 4
| 0
|
[
0,
0,
0
] |
[
"carolina_materials_81453"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/9051/MD_9906712623889944371309051.json
| null |
{"_cell_formula_units_Z": "1", "_cell_volume": "188.45823758", "_chemical_formula_structural": "Ta6Mn2AlFe", "_chemical_formula_sum": "'Ta6 Mn2 Al1 Fe1'", "_symmetry_Int_Tables_number": "225", "_symmetry_space_group_name_H-M": "Fm-3m", "formula_pretty": "'Ta6Mn2Al1Fe1'", "symmetry_dict": {"1": "'x, y, z'", "10": "'-y, -x, x+y+z'", "11": "'-x, -z, -y'", "12": "'x, z, y'", "13": "'z, -x-y-z, x'", "14": "'-z, x+y+z, -x'", "15": "'x+y+z, -y, -z'", "16": "'-x-y-z, y, z'", "17": "'y, z, x'", "18": "'-y, -z, -x'", "19": "'-x, x+y+z, -z'", "2": "'-x, -y, -z'", "20": "'x, -x-y-z, z'", "21": "'z, y, -x-y-z'", "22": "'-z, -y, x+y+z'", "23": "'x+y+z, -x, -y'", "24": "'-x-y-z, x, y'", "25": "'x, -x-y-z, y'", "26": "'-x, x+y+z, -y'", "27": "'-z, -y, -x'", "28": "'z, y, x'", "29": "'-x-y-z, x, z'", "3": "'-z, -x, x+y+z'", "30": "'x+y+z, -x, -z'", "31": "'-y, -z, x+y+z'", "32": "'y, z, -x-y-z'", "33": "'z, x, y'", "34": "'-z, -x, -y'", "35": "'x+y+z, -z, -x'", "36": "'-x-y-z, z, x'", "37": "'y, -x-y-z, z'", "38": "'-y, x+y+z, -z'", "39": "'-x, -y, x+y+z'", "4": "'z, x, -x-y-z'", "40": "'x, y, -x-y-z'", "41": "'-x-y-z, y, x'", "42": "'x+y+z, -y, -x'", "43": "'-y, -x, -z'", "44": "'y, x, z'", "45": "'x, z, -x-y-z'", "46": "'-x, -z, x+y+z'", "47": "'-z, x+y+z, -y'", "48": "'z, -x-y-z, y'", "5": "'-x-y-z, z, y'", "6": "'x+y+z, -z, -y'", "7": "'-y, x+y+z, -x'", "8": "'y, -x-y-z, x'", "9": "'y, x, -x-y-z'"}, "hash": "99067126238899443713090516964483806098859710378535605198482132152821938112395341424431682406320772272297754748437693972917870069822938144764598959349900", "id": "MD_9906712623889944371309051"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1001942915494922913334959
|
10019429154949229133349592914077751225407790328599549371359776692458713007014962291847202923164970258913126009580586980908079858905367284401280800598389078
| 2025-04-16T15:43:10
|
DS_r2r8k3fyb6ny_0
| 1
|
VASP
|
DFT-PBE
| null |
[] |
[] | null | null | null | -0.114
| null | null | null | null | null |
CO_9307483625960512184482821
|
9307483625960512184482821652502226721995781607391097822096639237288203617917533447935019924092452716688600469431369648199849665626036436738551297171941335
|
4518732806847077692411515841005594022039128556461832187280926669528113528991353283463689077773309622345588376422464497414973425176302789853241696361139780
|
[
[
7.20025354,
0,
0
],
[
3.600126770000001,
6.235602479328833,
0
],
[
3.600126770000001,
2.0785341597762783,
5.878982397222756
]
] |
[
[
7.200253540000001,
6.147525425721978,
4.346956916044728
],
[
7.200253540000001,
2.166611213383134,
1.5320254811780278
],
[
8.92403995908598,
5.152296872637266,
1.5320254811780278
],
[
5.476467120914022,
3.161839766467845,
4.346956916044728
],
[
8.924039959085981,
3.161839766467845,
4.346956916044728
],
[
5.476467120914022,
5.152296872637266,
1.5320254811780278
],
[
7.200253540000001,
4.157068319552556,
2.939491198611378
],
[
10.800380310000001,
6.235602479328834,
4.409236797917067
],
[
3.6001267700000006,
2.078534159776278,
1.469745599305689
],
[
0,
0,
0
]
] |
[
true,
true,
true
] |
Br6FePb2Pt
|
Br6FePb2Pt
|
A6B2CD
|
[
"Br",
"Fe",
"Pb",
"Pt"
] |
[
0.6,
0.1,
0.2,
0.1
] |
[
35,
35,
35,
35,
35,
35,
26,
82,
82,
78
] | 10
| 4
| 0
|
[
0,
0,
0
] |
[
"carolina_materials_7242"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/3875/MD_8747395499766668078513875.json
| null |
{"_cell_formula_units_Z": "1", "_cell_volume": "263.95407478", "_chemical_formula_structural": "FePt(PbBr3)2", "_chemical_formula_sum": "'Fe1 Pt1 Pb2 Br6'", "_symmetry_Int_Tables_number": "225", "_symmetry_space_group_name_H-M": "Fm-3m", "formula_pretty": "'Fe1Pt1Pb2Br6'", "symmetry_dict": {"1": "'x, y, z'", "10": "'-y, -x, x+y+z'", "11": "'-x, -z, -y'", "12": "'x, z, y'", "13": "'z, -x-y-z, x'", "14": "'-z, x+y+z, -x'", "15": "'x+y+z, -y, -z'", "16": "'-x-y-z, y, z'", "17": "'y, z, x'", "18": "'-y, -z, -x'", "19": "'-x, x+y+z, -z'", "2": "'-x, -y, -z'", "20": "'x, -x-y-z, z'", "21": "'z, y, -x-y-z'", "22": "'-z, -y, x+y+z'", "23": "'x+y+z, -x, -y'", "24": "'-x-y-z, x, y'", "25": "'x, -x-y-z, y'", "26": "'-x, x+y+z, -y'", "27": "'-z, -y, -x'", "28": "'z, y, x'", "29": "'-x-y-z, x, z'", "3": "'-z, -x, x+y+z'", "30": "'x+y+z, -x, -z'", "31": "'-y, -z, x+y+z'", "32": "'y, z, -x-y-z'", "33": "'z, x, y'", "34": "'-z, -x, -y'", "35": "'x+y+z, -z, -x'", "36": "'-x-y-z, z, x'", "37": "'y, -x-y-z, z'", "38": "'-y, x+y+z, -z'", "39": "'-x, -y, x+y+z'", "4": "'z, x, -x-y-z'", "40": "'x, y, -x-y-z'", "41": "'-x-y-z, y, x'", "42": "'x+y+z, -y, -x'", "43": "'-y, -x, -z'", "44": "'y, x, z'", "45": "'x, z, -x-y-z'", "46": "'-x, -z, x+y+z'", "47": "'-z, x+y+z, -y'", "48": "'z, -x-y-z, y'", "5": "'-x-y-z, z, y'", "6": "'x+y+z, -z, -y'", "7": "'-y, x+y+z, -x'", "8": "'y, -x-y-z, x'", "9": "'y, x, -x-y-z'"}, "hash": "8747395499766668078513875875692806927263761759463978636561984089374092302368064143264198163772195558457923685990562593072511858998429162140481394721152849", "id": "MD_8747395499766668078513875"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1001993022147916487053430
|
10019930221479164870534304330260733601366142681306710113176103759475461493095916462747594399035540530005991442390672150988568619190118719347093031885543237
| 2025-04-16T18:33:38
|
DS_r2r8k3fyb6ny_0
| 1
|
VASP
|
DFT-PBE
| null |
[] |
[] | null | null | null | 1.209
| null | null | null | null | null |
CO_1310103835403470966586842
|
13101038354034709665868426142775495285550667812024781924315260096878864543882266395384501331563270619769993369184299324994740369345566217223854650458802716
|
2307505058883222418752399742869012196766395795762752536953253109914423033507067335488972333998797962024358802712272338304246537711640600498927497868164754
|
[
[
6.63469965,
0,
0
],
[
3.317349822108236,
5.745817532835841,
0
],
[
3.31734903789175,
1.9152726618678615,
5.417209148111745
]
] |
[
[
9.952048882499989,
5.745817646027777,
4.062906861083809
],
[
3.3173496274999965,
1.9152725486759257,
1.3543022870279362
],
[
6.634699254999993,
3.8305450973518513,
2.7086045740558724
],
[
0,
0,
0
],
[
6.634699060139253,
5.720223169461702,
4.044808832073431
],
[
6.634699449860732,
1.9408670252419995,
1.3724003160383138
],
[
8.271208890955466,
4.7753840775671215,
1.3724003160383138
],
[
4.99818961904452,
2.8857061171365808,
4.044808832073431
],
[
8.271208504087106,
2.8857061171365808,
4.044808832073431
],
[
4.998190005912878,
4.7753840775671215,
1.3724003160383138
]
] |
[
true,
true,
true
] |
Fe2MoNbP6
|
Fe2MoNbP6
|
A6B2CD
|
[
"Fe",
"Mo",
"Nb",
"P"
] |
[
0.2,
0.1,
0.1,
0.6
] |
[
26,
26,
42,
41,
15,
15,
15,
15,
15,
15
] | 10
| 4
| 0
|
[
0,
0,
0
] |
[
"carolina_materials_151735"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/0388/MD_8058608209883230785890388.json
| null |
{"_cell_formula_units_Z": "1", "_cell_volume": "206.51362042", "_chemical_formula_structural": "NbFe2MoP6", "_chemical_formula_sum": "'Nb1 Fe2 Mo1 P6'", "_symmetry_Int_Tables_number": "225", "_symmetry_space_group_name_H-M": "Fm-3m", "formula_pretty": "'Nb1Fe2Mo1P6'", "symmetry_dict": {"1": "'x, y, z'", "10": "'-y, -x, x+y+z'", "11": "'-x, -z, -y'", "12": "'x, z, y'", "13": "'z, -x-y-z, x'", "14": "'-z, x+y+z, -x'", "15": "'x+y+z, -y, -z'", "16": "'-x-y-z, y, z'", "17": "'y, z, x'", "18": "'-y, -z, -x'", "19": "'-x, x+y+z, -z'", "2": "'-x, -y, -z'", "20": "'x, -x-y-z, z'", "21": "'z, y, -x-y-z'", "22": "'-z, -y, x+y+z'", "23": "'x+y+z, -x, -y'", "24": "'-x-y-z, x, y'", "25": "'x, -x-y-z, y'", "26": "'-x, x+y+z, -y'", "27": "'-z, -y, -x'", "28": "'z, y, x'", "29": "'-x-y-z, x, z'", "3": "'-z, -x, x+y+z'", "30": "'x+y+z, -x, -z'", "31": "'-y, -z, x+y+z'", "32": "'y, z, -x-y-z'", "33": "'z, x, y'", "34": "'-z, -x, -y'", "35": "'x+y+z, -z, -x'", "36": "'-x-y-z, z, x'", "37": "'y, -x-y-z, z'", "38": "'-y, x+y+z, -z'", "39": "'-x, -y, x+y+z'", "4": "'z, x, -x-y-z'", "40": "'x, y, -x-y-z'", "41": "'-x-y-z, y, x'", "42": "'x+y+z, -y, -x'", "43": "'-y, -x, -z'", "44": "'y, x, z'", "45": "'x, z, -x-y-z'", "46": "'-x, -z, x+y+z'", "47": "'-z, x+y+z, -y'", "48": "'z, -x-y-z, y'", "5": "'-x-y-z, z, y'", "6": "'x+y+z, -z, -y'", "7": "'-y, x+y+z, -x'", "8": "'y, -x-y-z, x'", "9": "'y, x, -x-y-z'"}, "hash": "8058608209883230785890388398059232914717462844516360543421036105457183625543937194502920701746754179495006819908522371020897632839405141781000734291963120", "id": "MD_8058608209883230785890388"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1001906660124956278089116
|
10019066601249562780891169025361088514581828619355213135089252894515834765529064270230780576235713233465765092566079297214728234110925634743430117370320459
| 2025-04-16T18:55:36
|
DS_r2r8k3fyb6ny_0
| 1
|
VASP
|
DFT-PBE
| null |
[] |
[] | null | null | null | -0.314
| null | null | null | null | null |
CO_2729396112348880392049181
|
2729396112348880392049181671805400757773556144081931429818064787813286530558599468646834880941169866878054996217259630250212097194094574582334944237008957
|
3397543465586388785943359594453417452622653438751943493353080298356523146738453165402592357953266907489323026978449222716908938757058179223952236404735496
|
[
[
8.5628939,
0,
0
],
[
0,
8.5628939,
0
],
[
0,
0,
8.5628939
]
] |
[
[
6.422170425000001,
2.140723475,
6.422170425000001
],
[
6.422170425000001,
6.422170425000001,
2.140723475
],
[
2.140723475,
2.140723475,
2.140723475
],
[
2.140723475,
6.422170425000001,
6.422170425000001
],
[
0,
0,
0
],
[
0,
4.28144695,
4.28144695
],
[
4.28144695,
0,
4.28144695
],
[
4.28144695,
4.28144695,
0
],
[
4.28144695,
0,
6.3415358794961145
],
[
4.28144695,
0,
2.221358020503886
],
[
2.060088929496114,
0,
0
],
[
6.502804970503886,
0,
0
],
[
0,
2.060088929496114,
0
],
[
4.28144695,
2.221358020503886,
0
],
[
4.28144695,
4.28144695,
2.060088929496114
],
[
4.28144695,
4.28144695,
6.502804970503886
],
[
2.060088929496114,
4.28144695,
4.28144695
],
[
6.502804970503886,
4.28144695,
4.28144695
],
[
0,
6.3415358794961145,
4.28144695
],
[
4.28144695,
6.502804970503886,
4.28144695
],
[
0,
0,
2.060088929496114
],
[
0,
0,
6.502804970503886
],
[
6.3415358794961145,
0,
4.28144695
],
[
2.221358020503886,
0,
4.28144695
],
[
4.28144695,
2.060088929496114,
4.28144695
],
[
0,
2.221358020503886,
4.28144695
],
[
0,
4.28144695,
6.3415358794961145
],
[
0,
4.28144695,
2.221358020503886
],
[
6.3415358794961145,
4.28144695,
0
],
[
2.221358020503886,
4.28144695,
0
],
[
4.28144695,
6.3415358794961145,
0
],
[
0,
6.502804970503886,
0
]
] |
[
true,
true,
true
] |
B4Cl24Tc4
|
BCl6Tc
|
A6BC
|
[
"B",
"Cl",
"Tc"
] |
[
0.125,
0.75,
0.125
] |
[
43,
43,
43,
43,
5,
5,
5,
5,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | 32
| 3
| 0
|
[
0,
0,
0
] |
[
"carolina_materials_19444"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/4893/MD_1257820987800257884064893.json
| null |
{"_cell_formula_units_Z": "4", "_cell_volume": "627.85837050", "_chemical_formula_structural": "TcBCl6", "_chemical_formula_sum": "'Tc4 B4 Cl24'", "_symmetry_Int_Tables_number": "216", "_symmetry_space_group_name_H-M": "F-43m", "formula_pretty": "'Tc4B4Cl24'", "symmetry_dict": {"1": "'x, y, z'", "10": "'-z, y, -x'", "11": "'z, -x, -y'", "12": "'-z, -y, x'", "13": "'-z, x, -y'", "14": "'z, y, x'", "15": "'-z, -x, y'", "16": "'z, -y, -x'", "17": "'y, z, x'", "18": "'-x, -z, y'", "19": "'-y, z, -x'", "2": "'y, -x, -z'", "20": "'x, -z, -y'", "21": "'-y, -z, x'", "22": "'x, z, y'", "23": "'y, -z, -x'", "24": "'-x, z, -y'", "25": "'x+1/2, y+1/2, z'", "26": "'y+1/2, -x+1/2, -z'", "27": "'-x+1/2, -y+1/2, z'", "28": "'-y+1/2, x+1/2, -z'", "29": "'x+1/2, -y+1/2, -z'", "3": "'-x, -y, z'", "30": "'y+1/2, x+1/2, z'", "31": "'-x+1/2, y+1/2, -z'", "32": "'-y+1/2, -x+1/2, z'", "33": "'z+1/2, x+1/2, y'", "34": "'-z+1/2, y+1/2, -x'", "35": "'z+1/2, -x+1/2, -y'", "36": "'-z+1/2, -y+1/2, x'", "37": "'-z+1/2, x+1/2, -y'", "38": "'z+1/2, y+1/2, x'", "39": "'-z+1/2, -x+1/2, y'", "4": "'-y, x, -z'", "40": "'z+1/2, -y+1/2, -x'", "41": "'y+1/2, z+1/2, x'", "42": "'-x+1/2, -z+1/2, y'", "43": "'-y+1/2, z+1/2, -x'", "44": "'x+1/2, -z+1/2, -y'", "45": "'-y+1/2, -z+1/2, x'", "46": "'x+1/2, z+1/2, y'", "47": "'y+1/2, -z+1/2, -x'", "48": "'-x+1/2, z+1/2, -y'", "49": "'x+1/2, y, z+1/2'", "5": "'x, -y, -z'", "50": "'y+1/2, -x, -z+1/2'", "51": "'-x+1/2, -y, z+1/2'", "52": "'-y+1/2, x, -z+1/2'", "53": "'x+1/2, -y, -z+1/2'", "54": "'y+1/2, x, z+1/2'", "55": "'-x+1/2, y, -z+1/2'", "56": "'-y+1/2, -x, z+1/2'", "57": "'z+1/2, x, y+1/2'", "58": "'-z+1/2, y, -x+1/2'", "59": "'z+1/2, -x, -y+1/2'", "6": "'y, x, z'", "60": "'-z+1/2, -y, x+1/2'", "61": "'-z+1/2, x, -y+1/2'", "62": "'z+1/2, y, x+1/2'", "63": "'-z+1/2, -x, y+1/2'", "64": "'z+1/2, -y, -x+1/2'", "65": "'y+1/2, z, x+1/2'", "66": "'-x+1/2, -z, y+1/2'", "67": "'-y+1/2, z, -x+1/2'", "68": "'x+1/2, -z, -y+1/2'", "69": "'-y+1/2, -z, x+1/2'", "7": "'-x, y, -z'", "70": "'x+1/2, z, y+1/2'", "71": "'y+1/2, -z, -x+1/2'", "72": "'-x+1/2, z, -y+1/2'", "73": "'x, y+1/2, z+1/2'", "74": "'y, -x+1/2, -z+1/2'", "75": "'-x, -y+1/2, z+1/2'", "76": "'-y, x+1/2, -z+1/2'", "77": "'x, -y+1/2, -z+1/2'", "78": "'y, x+1/2, z+1/2'", "79": "'-x, y+1/2, -z+1/2'", "8": "'-y, -x, z'", "80": "'-y, -x+1/2, z+1/2'", "81": "'z, x+1/2, y+1/2'", "82": "'-z, y+1/2, -x+1/2'", "83": "'z, -x+1/2, -y+1/2'", "84": "'-z, -y+1/2, x+1/2'", "85": "'-z, x+1/2, -y+1/2'", "86": "'z, y+1/2, x+1/2'", "87": "'-z, -x+1/2, y+1/2'", "88": "'z, -y+1/2, -x+1/2'", "89": "'y, z+1/2, x+1/2'", "9": "'z, x, y'", "90": "'-x, -z+1/2, y+1/2'", "91": "'-y, z+1/2, -x+1/2'", "92": "'x, -z+1/2, -y+1/2'", "93": "'-y, -z+1/2, x+1/2'", "94": "'x, z+1/2, y+1/2'", "95": "'y, -z+1/2, -x+1/2'", "96": "'-x, z+1/2, -y+1/2'"}, "hash": "12578209878002578840648930160012568513367761785205940692963534203255423342452092369510922179643759844040452591495988986935712525745092801190929496617978351", "id": "MD_1257820987800257884064893"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1001957282398764108725727
|
10019572823987641087257277580714958343434471512259514999570872321674916109549157574242971367414972472047294735662633467080947372617477836424102106269755822
| 2025-04-16T18:47:35
|
DS_r2r8k3fyb6ny_0
| 1
|
VASP
|
DFT-PBE
| null |
[] |
[] | null | null | null | 0.373
| null | null | null | null | null |
CO_1296992519033592572007880
|
12969925190335925720078801837672381874442707001401931760667272954099492666893812355188087591123967991544831072207679143158855302301803416215064249880288712
|
3576493447026566618075819296573403803872250647771301737328240383831621049683885183707196755517500722205349868129412429739217833670314747974221539110451536
|
[
[
6.99896268,
0,
0
],
[
3.499481340000001,
6.061279481019215,
0
],
[
3.499481340000001,
2.0204264936730727,
5.714629098260754
]
] |
[
[
10.49844402,
6.061279481019216,
4.285971823695565
],
[
3.4994813400000004,
2.020426493673072,
1.4286572745651884
],
[
6.998962680000001,
4.040852987346144,
2.857314549130377
],
[
0,
0,
0
],
[
6.998962680000001,
6.082278985823857,
4.300820715944486
],
[
6.998962680000001,
1.9994269888684315,
1.4138083823162677
],
[
8.766889454627712,
5.061565986585,
1.4138083823162677
],
[
5.231035905372289,
3.020139988107288,
4.300820715944486
],
[
8.766889454627714,
3.020139988107288,
4.300820715944486
],
[
5.231035905372289,
5.061565986585,
1.4138083823162677
]
] |
[
true,
true,
true
] |
Co2GeRhSc6
|
Co2GeRhSc6
|
A6B2CD
|
[
"Co",
"Ge",
"Rh",
"Sc"
] |
[
0.2,
0.1,
0.1,
0.6
] |
[
27,
27,
32,
45,
21,
21,
21,
21,
21,
21
] | 10
| 4
| 0
|
[
0,
0,
0
] |
[
"carolina_materials_90364"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/6007/MD_1327314223244176579996007.json
| null |
{"_cell_formula_units_Z": "1", "_cell_volume": "242.42981816", "_chemical_formula_structural": "Sc6Co2GeRh", "_chemical_formula_sum": "'Sc6 Co2 Ge1 Rh1'", "_symmetry_Int_Tables_number": "225", "_symmetry_space_group_name_H-M": "Fm-3m", "formula_pretty": "'Sc6Co2Ge1Rh1'", "symmetry_dict": {"1": "'x, y, z'", "10": "'-y, -x, x+y+z'", "11": "'-x, -z, -y'", "12": "'x, z, y'", "13": "'z, -x-y-z, x'", "14": "'-z, x+y+z, -x'", "15": "'x+y+z, -y, -z'", "16": "'-x-y-z, y, z'", "17": "'y, z, x'", "18": "'-y, -z, -x'", "19": "'-x, x+y+z, -z'", "2": "'-x, -y, -z'", "20": "'x, -x-y-z, z'", "21": "'z, y, -x-y-z'", "22": "'-z, -y, x+y+z'", "23": "'x+y+z, -x, -y'", "24": "'-x-y-z, x, y'", "25": "'x, -x-y-z, y'", "26": "'-x, x+y+z, -y'", "27": "'-z, -y, -x'", "28": "'z, y, x'", "29": "'-x-y-z, x, z'", "3": "'-z, -x, x+y+z'", "30": "'x+y+z, -x, -z'", "31": "'-y, -z, x+y+z'", "32": "'y, z, -x-y-z'", "33": "'z, x, y'", "34": "'-z, -x, -y'", "35": "'x+y+z, -z, -x'", "36": "'-x-y-z, z, x'", "37": "'y, -x-y-z, z'", "38": "'-y, x+y+z, -z'", "39": "'-x, -y, x+y+z'", "4": "'z, x, -x-y-z'", "40": "'x, y, -x-y-z'", "41": "'-x-y-z, y, x'", "42": "'x+y+z, -y, -x'", "43": "'-y, -x, -z'", "44": "'y, x, z'", "45": "'x, z, -x-y-z'", "46": "'-x, -z, x+y+z'", "47": "'-z, x+y+z, -y'", "48": "'z, -x-y-z, y'", "5": "'-x-y-z, z, y'", "6": "'x+y+z, -z, -y'", "7": "'-y, x+y+z, -x'", "8": "'y, -x-y-z, x'", "9": "'y, x, -x-y-z'"}, "hash": "13273142232441765799960075929863787260064762747540498487816799153883919785777829442981434625069481945324721624409015857572779228595780905813785420299027210", "id": "MD_1327314223244176579996007"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1001958099389001059266989
|
10019580993890010592669896418923548553502740666095356134273261266629831082749523434977328162543492470100157172458315402844898991624326817385344650611751969
| 2025-04-16T18:45:21
|
DS_r2r8k3fyb6ny_0
| 1
|
VASP
|
DFT-PBE
| null |
[] |
[] | null | null | null | 0.644
| null | null | null | null | null |
CO_3068000635077911339184796
|
3068000635077911339184796800802053504704285224770395581269872039876205114205276000704412265632362570280877091422419023294973018598972071463086667902641851
|
11263291286438534029633168004557408043137263713830392750383317479003934794283659078284097343762323114804950919432359139313296294654993999966383858470739373
|
[
[
6.90178782,
0,
0
],
[
3.450893910000001,
5.97712358365002,
0
],
[
3.450893910000001,
1.9923745278833405,
5.635286157318623
]
] |
[
[
1.7254469550000004,
0.9961872639416702,
2.8176430786593114
],
[
5.176340865,
0.9961872639416702,
2.8176430786593114
],
[
5.176340865,
2.98856179182501,
0
],
[
1.7254469550000004,
2.98856179182501,
0
],
[
3.450893910000001,
3.98474905576668,
2.8176430786593114
],
[
3.45089391,
0,
0
],
[
0,
0,
0
],
[
6.901787820000001,
3.98474905576668,
2.8176430786593114
],
[
10.352681730000002,
5.97712358365002,
4.226464617988967
],
[
3.4508939100000005,
1.99237452788334,
1.4088215393296557
]
] |
[
true,
true,
true
] |
Ag6AlCuGa2
|
Ag6AlCuGa2
|
A6B2CD
|
[
"Ag",
"Al",
"Cu",
"Ga"
] |
[
0.6,
0.1,
0.1,
0.2
] |
[
47,
47,
47,
47,
47,
47,
13,
29,
31,
31
] | 10
| 4
| 0
|
[
0,
0,
0
] |
[
"carolina_materials_171402"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/9643/MD_6201257488875673400029643.json
| null |
{"_cell_formula_units_Z": "1", "_cell_volume": "232.47155071", "_chemical_formula_structural": "AlGa2CuAg6", "_chemical_formula_sum": "'Al1 Ga2 Cu1 Ag6'", "_symmetry_Int_Tables_number": "225", "_symmetry_space_group_name_H-M": "Fm-3m", "formula_pretty": "'Al1Ga2Cu1Ag6'", "symmetry_dict": {"1": "'x, y, z'", "10": "'-y, -x, x+y+z'", "11": "'-x, -z, -y'", "12": "'x, z, y'", "13": "'z, -x-y-z, x'", "14": "'-z, x+y+z, -x'", "15": "'x+y+z, -y, -z'", "16": "'-x-y-z, y, z'", "17": "'y, z, x'", "18": "'-y, -z, -x'", "19": "'-x, x+y+z, -z'", "2": "'-x, -y, -z'", "20": "'x, -x-y-z, z'", "21": "'z, y, -x-y-z'", "22": "'-z, -y, x+y+z'", "23": "'x+y+z, -x, -y'", "24": "'-x-y-z, x, y'", "25": "'x, -x-y-z, y'", "26": "'-x, x+y+z, -y'", "27": "'-z, -y, -x'", "28": "'z, y, x'", "29": "'-x-y-z, x, z'", "3": "'-z, -x, x+y+z'", "30": "'x+y+z, -x, -z'", "31": "'-y, -z, x+y+z'", "32": "'y, z, -x-y-z'", "33": "'z, x, y'", "34": "'-z, -x, -y'", "35": "'x+y+z, -z, -x'", "36": "'-x-y-z, z, x'", "37": "'y, -x-y-z, z'", "38": "'-y, x+y+z, -z'", "39": "'-x, -y, x+y+z'", "4": "'z, x, -x-y-z'", "40": "'x, y, -x-y-z'", "41": "'-x-y-z, y, x'", "42": "'x+y+z, -y, -x'", "43": "'-y, -x, -z'", "44": "'y, x, z'", "45": "'x, z, -x-y-z'", "46": "'-x, -z, x+y+z'", "47": "'-z, x+y+z, -y'", "48": "'z, -x-y-z, y'", "5": "'-x-y-z, z, y'", "6": "'x+y+z, -z, -y'", "7": "'-y, x+y+z, -x'", "8": "'y, -x-y-z, x'", "9": "'y, x, -x-y-z'"}, "hash": "6201257488875673400029643772775529545536233590884295371353001357097915674018222931375800057894465194101173826414251833286525338257751353743787815885625931", "id": "MD_6201257488875673400029643"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1001928684216115657798627
|
10019286842161156577986272407627137334958378019580148723645777511291087789231800962459363650582570826003416586111231376901805076186902297876715701517653038
| 2025-04-16T20:38:41
|
DS_r2r8k3fyb6ny_0
| 1
|
VASP
|
DFT-PBE
| null |
[] |
[] | null | null | null | 3.571
| null | null | null | null | null |
CO_5085147908337816664321264
|
5085147908337816664321264541922481866035994637039699776412126077924391038799599920593146045410748992184050814474392980096014025825863743998830075526367422
|
5254309460171021986208897043504808101025071210048384966444981350165476591890579774475467898356265506006692516851637030580785911886935261891352808818006458
|
[
[
5.64006514,
0,
0
],
[
2.8200325705944707,
4.884439458955709,
0
],
[
2.8200323694055296,
1.6281465250374039,
4.605093794477032
]
] |
[
[
5.640064995288024,
4.712245933067739,
3.332061113320546
],
[
5.640065084711977,
1.8003400509253744,
1.273032681156486
],
[
6.900957370868359,
3.984269449548181,
1.273032681156486
],
[
4.379172709131642,
2.5283165344449325,
3.332061113320546
],
[
6.900957280912809,
2.5283165344449325,
3.332061113320546
],
[
4.3791727990871925,
3.984269449548181,
1.273032681156486
],
[
5.6400650400000005,
3.2562929919965566,
2.302546897238516
],
[
0,
0,
0
],
[
8.46009756,
4.884439487994835,
3.453820345857774
],
[
2.8200325200000003,
1.6281464959982783,
1.151273448619258
]
] |
[
true,
true,
true
] |
C6CoKOs2
|
C6CoKOs2
|
A6B2CD
|
[
"C",
"Co",
"K",
"Os"
] |
[
0.6,
0.1,
0.1,
0.2
] |
[
6,
6,
6,
6,
6,
6,
27,
19,
76,
76
] | 10
| 4
| 0
|
[
0,
0,
0
] |
[
"carolina_materials_202024"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/7458/MD_2021263429470342904987458.json
| null |
{"_cell_formula_units_Z": "1", "_cell_volume": "126.86368747", "_chemical_formula_structural": "KCo(OsC3)2", "_chemical_formula_sum": "'K1 Co1 Os2 C6'", "_symmetry_Int_Tables_number": "225", "_symmetry_space_group_name_H-M": "Fm-3m", "formula_pretty": "'K1Co1Os2C6'", "symmetry_dict": {"1": "'x, y, z'", "10": "'-y, -x, x+y+z'", "11": "'-x, -z, -y'", "12": "'x, z, y'", "13": "'z, -x-y-z, x'", "14": "'-z, x+y+z, -x'", "15": "'x+y+z, -y, -z'", "16": "'-x-y-z, y, z'", "17": "'y, z, x'", "18": "'-y, -z, -x'", "19": "'-x, x+y+z, -z'", "2": "'-x, -y, -z'", "20": "'x, -x-y-z, z'", "21": "'z, y, -x-y-z'", "22": "'-z, -y, x+y+z'", "23": "'x+y+z, -x, -y'", "24": "'-x-y-z, x, y'", "25": "'x, -x-y-z, y'", "26": "'-x, x+y+z, -y'", "27": "'-z, -y, -x'", "28": "'z, y, x'", "29": "'-x-y-z, x, z'", "3": "'-z, -x, x+y+z'", "30": "'x+y+z, -x, -z'", "31": "'-y, -z, x+y+z'", "32": "'y, z, -x-y-z'", "33": "'z, x, y'", "34": "'-z, -x, -y'", "35": "'x+y+z, -z, -x'", "36": "'-x-y-z, z, x'", "37": "'y, -x-y-z, z'", "38": "'-y, x+y+z, -z'", "39": "'-x, -y, x+y+z'", "4": "'z, x, -x-y-z'", "40": "'x, y, -x-y-z'", "41": "'-x-y-z, y, x'", "42": "'x+y+z, -y, -x'", "43": "'-y, -x, -z'", "44": "'y, x, z'", "45": "'x, z, -x-y-z'", "46": "'-x, -z, x+y+z'", "47": "'-z, x+y+z, -y'", "48": "'z, -x-y-z, y'", "5": "'-x-y-z, z, y'", "6": "'x+y+z, -z, -y'", "7": "'-y, x+y+z, -x'", "8": "'y, -x-y-z, x'", "9": "'y, x, -x-y-z'"}, "hash": "202126342947034290498745850873252863411257279717615791519174798138450888658383191244304549452255217392282578397065282744412555391788054682241216486244272", "id": "MD_2021263429470342904987458"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1001999558943340954220466
|
10019995589433409542204666886562494131858984531450643018178673189235442981209100265157669484147284631548210573764665245823351720906714531468143335621776272
| 2025-04-16T20:33:11
|
DS_r2r8k3fyb6ny_0
| 1
|
VASP
|
DFT-PBE
| null |
[] |
[] | null | null | null | -2.873
| null | null | null | null | null |
CO_3667163425633866112448459
|
3667163425633866112448459875706072710053810178962493944685485089809539504829133414498185923974326846737501017286606582260034359263323959777660323411006808
|
9001730833649840477980536431139577460229102633813706974438613462148304790715506206949115835687001102120678143987524004470913312812450967063648844464463551
|
[
[
6.09853718,
0,
0
],
[
3.049268592068803,
5.281487475977177,
0
],
[
3.0492680279311886,
1.7604959338940873,
4.979434452431325
]
] |
[
[
6.098536759629773,
5.286143083055548,
3.7378677932343405
],
[
6.0985370403702195,
1.7558403268157161,
1.2415666591969843
],
[
7.627203140322426,
4.403567353174791,
1.2415666591969843
],
[
4.569870659677566,
2.638416056696473,
3.7378677932343405
],
[
7.627202857507705,
2.638416056696473,
3.7378677932343405
],
[
4.569870942492287,
4.403567353174791,
1.2415666591969843
],
[
9.147805349999993,
5.281487557403448,
3.734575839323494
],
[
3.049268449999998,
1.760495852467816,
1.2448586131078312
],
[
6.098536899999996,
3.520991704935632,
2.4897172262156624
],
[
0,
0,
0
]
] |
[
true,
true,
true
] |
F6Li2NY
|
F6Li2NY
|
A6B2CD
|
[
"F",
"Li",
"N",
"Y"
] |
[
0.6,
0.2,
0.1,
0.1
] |
[
9,
9,
9,
9,
9,
9,
3,
3,
7,
39
] | 10
| 4
| 0
|
[
0,
0,
0
] |
[
"carolina_materials_19699"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/0395/MD_7036276169626004110100395.json
| null |
{"_cell_formula_units_Z": "1", "_cell_volume": "160.38433574", "_chemical_formula_structural": "Li2YNF6", "_chemical_formula_sum": "'Li2 Y1 N1 F6'", "_symmetry_Int_Tables_number": "225", "_symmetry_space_group_name_H-M": "Fm-3m", "formula_pretty": "'Li2Y1N1F6'", "symmetry_dict": {"1": "'x, y, z'", "10": "'-y, -x, x+y+z'", "11": "'-x, -z, -y'", "12": "'x, z, y'", "13": "'z, -x-y-z, x'", "14": "'-z, x+y+z, -x'", "15": "'x+y+z, -y, -z'", "16": "'-x-y-z, y, z'", "17": "'y, z, x'", "18": "'-y, -z, -x'", "19": "'-x, x+y+z, -z'", "2": "'-x, -y, -z'", "20": "'x, -x-y-z, z'", "21": "'z, y, -x-y-z'", "22": "'-z, -y, x+y+z'", "23": "'x+y+z, -x, -y'", "24": "'-x-y-z, x, y'", "25": "'x, -x-y-z, y'", "26": "'-x, x+y+z, -y'", "27": "'-z, -y, -x'", "28": "'z, y, x'", "29": "'-x-y-z, x, z'", "3": "'-z, -x, x+y+z'", "30": "'x+y+z, -x, -z'", "31": "'-y, -z, x+y+z'", "32": "'y, z, -x-y-z'", "33": "'z, x, y'", "34": "'-z, -x, -y'", "35": "'x+y+z, -z, -x'", "36": "'-x-y-z, z, x'", "37": "'y, -x-y-z, z'", "38": "'-y, x+y+z, -z'", "39": "'-x, -y, x+y+z'", "4": "'z, x, -x-y-z'", "40": "'x, y, -x-y-z'", "41": "'-x-y-z, y, x'", "42": "'x+y+z, -y, -x'", "43": "'-y, -x, -z'", "44": "'y, x, z'", "45": "'x, z, -x-y-z'", "46": "'-x, -z, x+y+z'", "47": "'-z, x+y+z, -y'", "48": "'z, -x-y-z, y'", "5": "'-x-y-z, z, y'", "6": "'x+y+z, -z, -y'", "7": "'-y, x+y+z, -x'", "8": "'y, -x-y-z, x'", "9": "'y, x, -x-y-z'"}, "hash": "7036276169626004110100395736973672330895989956874310620943140504563648127982975978602900274799466926513652625975453035777738268739817812385132261074885637", "id": "MD_7036276169626004110100395"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1002075003366210423643079
|
10020750033662104236430790953314969664170412348698079392921566610675107331188222111380658456220296531201090949199444142353616837359303444454798717067086265
| 2025-04-16T16:29:01
|
DS_r2r8k3fyb6ny_0
| 1
|
VASP
|
DFT-PBE
| null |
[] |
[] | null | null | null | 1.239
| null | null | null | null | null |
CO_1228087780284519720835885
|
12280877802845197208358854411443928726288672728946786335336656590968539990793020648046921023297973100419325309629176968582796461349581159115156509600914777
|
10791382599624953059795587332908693719991208713055356111207221956460558993844591295201811903087106222433468535257809654779387982808159538007570927210959013
|
[
[
6.56728425,
0,
0
],
[
3.283642125000001,
5.687434994373433,
0
],
[
3.283642125000001,
1.8958116647911452,
5.362165136105505
]
] |
[
[
0,
0,
0
],
[
6.56728425,
3.791623329582289,
2.6810825680527524
],
[
1.6418210625000005,
0.9479058323955726,
2.6810825680527524
],
[
4.9254631875,
0.9479058323955726,
2.6810825680527524
],
[
4.9254631875,
2.8437174971867165,
0
],
[
1.6418210625000005,
2.8437174971867165,
0
],
[
3.283642125000001,
3.791623329582289,
2.6810825680527524
],
[
3.283642125,
0,
0
],
[
9.850926375000002,
5.687434994373434,
4.021623852079129
],
[
3.283642125,
1.8958116647911445,
1.3405412840263762
]
] |
[
true,
true,
true
] |
InPdRh6Ru2
|
InPdRh6Ru2
|
A6B2CD
|
[
"In",
"Pd",
"Rh",
"Ru"
] |
[
0.1,
0.1,
0.6,
0.2
] |
[
49,
46,
45,
45,
45,
45,
45,
45,
44,
44
] | 10
| 4
| 0
|
[
0,
0,
0
] |
[
"carolina_materials_130217"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/5914/MD_1210579569046740451925914.json
| null |
{"_cell_formula_units_Z": "1", "_cell_volume": "200.28224178", "_chemical_formula_structural": "InPd(RuRh3)2", "_chemical_formula_sum": "'In1 Pd1 Ru2 Rh6'", "_symmetry_Int_Tables_number": "225", "_symmetry_space_group_name_H-M": "Fm-3m", "formula_pretty": "'In1Pd1Ru2Rh6'", "symmetry_dict": {"1": "'x, y, z'", "10": "'-y, -x, x+y+z'", "11": "'-x, -z, -y'", "12": "'x, z, y'", "13": "'z, -x-y-z, x'", "14": "'-z, x+y+z, -x'", "15": "'x+y+z, -y, -z'", "16": "'-x-y-z, y, z'", "17": "'y, z, x'", "18": "'-y, -z, -x'", "19": "'-x, x+y+z, -z'", "2": "'-x, -y, -z'", "20": "'x, -x-y-z, z'", "21": "'z, y, -x-y-z'", "22": "'-z, -y, x+y+z'", "23": "'x+y+z, -x, -y'", "24": "'-x-y-z, x, y'", "25": "'x, -x-y-z, y'", "26": "'-x, x+y+z, -y'", "27": "'-z, -y, -x'", "28": "'z, y, x'", "29": "'-x-y-z, x, z'", "3": "'-z, -x, x+y+z'", "30": "'x+y+z, -x, -z'", "31": "'-y, -z, x+y+z'", "32": "'y, z, -x-y-z'", "33": "'z, x, y'", "34": "'-z, -x, -y'", "35": "'x+y+z, -z, -x'", "36": "'-x-y-z, z, x'", "37": "'y, -x-y-z, z'", "38": "'-y, x+y+z, -z'", "39": "'-x, -y, x+y+z'", "4": "'z, x, -x-y-z'", "40": "'x, y, -x-y-z'", "41": "'-x-y-z, y, x'", "42": "'x+y+z, -y, -x'", "43": "'-y, -x, -z'", "44": "'y, x, z'", "45": "'x, z, -x-y-z'", "46": "'-x, -z, x+y+z'", "47": "'-z, x+y+z, -y'", "48": "'z, -x-y-z, y'", "5": "'-x-y-z, z, y'", "6": "'x+y+z, -z, -y'", "7": "'-y, x+y+z, -x'", "8": "'y, -x-y-z, x'", "9": "'y, x, -x-y-z'"}, "hash": "12105795690467404519259141924413680596054470162112627377859193976443415544155077798004159100722154747265950806511229529665811341559263025051337953661491882", "id": "MD_1210579569046740451925914"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1002015817130380542824014
|
10020158171303805428240142974173420753716711938937667223474261205773998093505676274686782164587133690367103980407995999023718248874028264897560318719052920
| 2025-04-16T15:44:05
|
DS_r2r8k3fyb6ny_0
| 1
|
VASP
|
DFT-PBE
| null |
[] |
[] | null | null | null | -0.85
| null | null | null | null | null |
CO_1158396081297754071797946
|
11583960812977540717979461905212971659945722654444641231101845994592726973288696736316232946742440727377410672609231684500496786586124319513096454933455233
|
2299874102047028184309935578086290087413313345251520026850360944597981620614810415562408279753286595141466978559632025078134039567732554750728162315899201
|
[
[
6.44323366,
0,
0
],
[
3.2216168300000008,
5.580004032078985,
0
],
[
3.2216168300000008,
1.860001344026329,
5.260878253508437
]
] |
[
[
6.443233660000001,
3.720002688052657,
2.6304391267542186
],
[
6.443233660000001,
5.436145352927527,
3.8439352425707916
],
[
6.443233659999999,
2.003860023177787,
1.4169430109376453
],
[
7.929456804299962,
4.578074020490091,
1.4169430109376453
],
[
4.957010515700039,
2.8619313556152224,
3.8439352425707916
],
[
7.929456804299962,
2.8619313556152224,
3.8439352425707916
],
[
4.957010515700038,
4.578074020490091,
1.4169430109376453
],
[
0,
0,
0
],
[
9.664850490000001,
5.580004032078985,
3.945658690131328
],
[
3.2216168300000003,
1.8600013440263286,
1.3152195633771093
]
] |
[
true,
true,
true
] |
BrF6KNi2
|
BrF6KNi2
|
A6B2CD
|
[
"Br",
"F",
"K",
"Ni"
] |
[
0.1,
0.6,
0.1,
0.2
] |
[
35,
9,
9,
9,
9,
9,
9,
19,
28,
28
] | 10
| 4
| 0
|
[
0,
0,
0
] |
[
"carolina_materials_55681"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/0273/MD_6521627791669973293880273.json
| null |
{"_cell_formula_units_Z": "1", "_cell_volume": "189.14577551", "_chemical_formula_structural": "KNi2BrF6", "_chemical_formula_sum": "'K1 Ni2 Br1 F6'", "_symmetry_Int_Tables_number": "225", "_symmetry_space_group_name_H-M": "Fm-3m", "formula_pretty": "'K1Ni2Br1F6'", "symmetry_dict": {"1": "'x, y, z'", "10": "'-y, -x, x+y+z'", "11": "'-x, -z, -y'", "12": "'x, z, y'", "13": "'z, -x-y-z, x'", "14": "'-z, x+y+z, -x'", "15": "'x+y+z, -y, -z'", "16": "'-x-y-z, y, z'", "17": "'y, z, x'", "18": "'-y, -z, -x'", "19": "'-x, x+y+z, -z'", "2": "'-x, -y, -z'", "20": "'x, -x-y-z, z'", "21": "'z, y, -x-y-z'", "22": "'-z, -y, x+y+z'", "23": "'x+y+z, -x, -y'", "24": "'-x-y-z, x, y'", "25": "'x, -x-y-z, y'", "26": "'-x, x+y+z, -y'", "27": "'-z, -y, -x'", "28": "'z, y, x'", "29": "'-x-y-z, x, z'", "3": "'-z, -x, x+y+z'", "30": "'x+y+z, -x, -z'", "31": "'-y, -z, x+y+z'", "32": "'y, z, -x-y-z'", "33": "'z, x, y'", "34": "'-z, -x, -y'", "35": "'x+y+z, -z, -x'", "36": "'-x-y-z, z, x'", "37": "'y, -x-y-z, z'", "38": "'-y, x+y+z, -z'", "39": "'-x, -y, x+y+z'", "4": "'z, x, -x-y-z'", "40": "'x, y, -x-y-z'", "41": "'-x-y-z, y, x'", "42": "'x+y+z, -y, -x'", "43": "'-y, -x, -z'", "44": "'y, x, z'", "45": "'x, z, -x-y-z'", "46": "'-x, -z, x+y+z'", "47": "'-z, x+y+z, -y'", "48": "'z, -x-y-z, y'", "5": "'-x-y-z, z, y'", "6": "'x+y+z, -z, -y'", "7": "'-y, x+y+z, -x'", "8": "'y, -x-y-z, x'", "9": "'y, x, -x-y-z'"}, "hash": "6521627791669973293880273541396714894792763978345290328074577330577702080667912434838570200674071807306169063914742526811048345166232584271096431914403125", "id": "MD_6521627791669973293880273"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1002015251731334872873594
|
1002015251731334872873594144427152834320700639992612337474125763442052266915797662112832150719399893675721250332545672462362684226480284882459730593629798
| 2025-04-16T16:55:35
|
DS_r2r8k3fyb6ny_0
| 1
|
VASP
|
DFT-PBE
| null |
[] |
[] | null | null | null | 0.385
| null | null | null | null | null |
CO_9065015370934840430493886
|
9065015370934840430493886599248470339909945178756368786026571363189717725982568029257990046174018589559434070321550053589427121375692937141297689855461124
|
4179155770458438789523596217602096545005538932607790880849367931359434316622594681358317610045369874032972423618851610281074578272774050333703608435604009
|
[
[
6.60062471,
0,
0
],
[
3.300312355000001,
5.716308679707292,
0
],
[
3.300312355000001,
1.905436226569098,
5.389387507702063
]
] |
[
[
0,
0,
0
],
[
9.900937065,
5.716308679707292,
4.0420406307765475
],
[
3.3003123550000004,
1.9054362265690976,
1.3473468769255157
],
[
6.600624710000001,
3.8108724531381952,
2.6946937538510314
],
[
1.6501561775000004,
0.952718113284549,
2.6946937538510314
],
[
4.9504685325,
0.952718113284549,
2.6946937538510314
],
[
4.9504685325,
2.858154339853646,
0
],
[
1.6501561775000004,
2.858154339853646,
0
],
[
3.300312355000001,
3.8108724531381952,
2.6946937538510314
],
[
3.300312355,
0,
0
]
] |
[
true,
true,
true
] |
CdCo2NbSe6
|
CdCo2NbSe6
|
A6B2CD
|
[
"Cd",
"Co",
"Nb",
"Se"
] |
[
0.1,
0.2,
0.1,
0.6
] |
[
48,
27,
27,
41,
34,
34,
34,
34,
34,
34
] | 10
| 4
| 0
|
[
0,
0,
0
] |
[
"carolina_materials_146071"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/8529/MD_1016130070245645095558529.json
| null |
{"_cell_formula_units_Z": "1", "_cell_volume": "203.34810306", "_chemical_formula_structural": "NbCd(CoSe3)2", "_chemical_formula_sum": "'Nb1 Cd1 Co2 Se6'", "_symmetry_Int_Tables_number": "225", "_symmetry_space_group_name_H-M": "Fm-3m", "formula_pretty": "'Nb1Cd1Co2Se6'", "symmetry_dict": {"1": "'x, y, z'", "10": "'-y, -x, x+y+z'", "11": "'-x, -z, -y'", "12": "'x, z, y'", "13": "'z, -x-y-z, x'", "14": "'-z, x+y+z, -x'", "15": "'x+y+z, -y, -z'", "16": "'-x-y-z, y, z'", "17": "'y, z, x'", "18": "'-y, -z, -x'", "19": "'-x, x+y+z, -z'", "2": "'-x, -y, -z'", "20": "'x, -x-y-z, z'", "21": "'z, y, -x-y-z'", "22": "'-z, -y, x+y+z'", "23": "'x+y+z, -x, -y'", "24": "'-x-y-z, x, y'", "25": "'x, -x-y-z, y'", "26": "'-x, x+y+z, -y'", "27": "'-z, -y, -x'", "28": "'z, y, x'", "29": "'-x-y-z, x, z'", "3": "'-z, -x, x+y+z'", "30": "'x+y+z, -x, -z'", "31": "'-y, -z, x+y+z'", "32": "'y, z, -x-y-z'", "33": "'z, x, y'", "34": "'-z, -x, -y'", "35": "'x+y+z, -z, -x'", "36": "'-x-y-z, z, x'", "37": "'y, -x-y-z, z'", "38": "'-y, x+y+z, -z'", "39": "'-x, -y, x+y+z'", "4": "'z, x, -x-y-z'", "40": "'x, y, -x-y-z'", "41": "'-x-y-z, y, x'", "42": "'x+y+z, -y, -x'", "43": "'-y, -x, -z'", "44": "'y, x, z'", "45": "'x, z, -x-y-z'", "46": "'-x, -z, x+y+z'", "47": "'-z, x+y+z, -y'", "48": "'z, -x-y-z, y'", "5": "'-x-y-z, z, y'", "6": "'x+y+z, -z, -y'", "7": "'-y, x+y+z, -x'", "8": "'y, -x-y-z, x'", "9": "'y, x, -x-y-z'"}, "hash": "10161300702456450955585294088441923450915340769631422688303508614316693170862066702766943369078834767659301389893512071049627291420658991214683622583077164", "id": "MD_1016130070245645095558529"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1002045359535107703273000
|
10020453595351077032730007691801227017167178737544830983504118166680395974779166708926132618207049535501086386625873655329899062220886017402716941124596422
| 2025-04-16T20:52:57
|
DS_r2r8k3fyb6ny_0
| 1
|
VASP
|
DFT-PBE
| null |
[] |
[] | null | null | null | 1.526
| null | null | null | null | null |
CO_1034905354429328233383483
|
10349053544293282333834833062448751515292028933569836098558665743637278228903994514547055705404152280864895379655796211587371239240871871202887667242784458
|
6706555917626529908589484741435295537620176262619231213147163953502688492146743583525099718660173455279235079144738667334289992210127340802278109083783399
|
[
[
6.63810185,
0,
0
],
[
3.319050925000001,
5.748764835008478,
0
],
[
3.319050925000001,
1.9162549450028266,
5.419987464375012
]
] |
[
[
9.957152775000003,
5.748764835008478,
4.064990598281259
],
[
3.3190509250000004,
1.9162549450028261,
1.354996866093753
],
[
0,
0,
0
],
[
6.638101850000001,
3.8325098900056522,
2.709993732187506
],
[
1.6595254625000004,
0.9581274725014133,
2.709993732187506
],
[
4.9785763875,
0.9581274725014133,
2.709993732187506
],
[
4.9785763875,
2.874382417504239,
0
],
[
1.6595254625000004,
2.874382417504239,
0
],
[
3.319050925000001,
3.8325098900056522,
2.709993732187506
],
[
3.319050925,
0,
0
]
] |
[
true,
true,
true
] |
Cu2ReSrTa6
|
Cu2ReSrTa6
|
A6B2CD
|
[
"Cu",
"Re",
"Sr",
"Ta"
] |
[
0.2,
0.1,
0.1,
0.6
] |
[
29,
29,
75,
38,
73,
73,
73,
73,
73,
73
] | 10
| 4
| 0
|
[
0,
0,
0
] |
[
"carolina_materials_99400"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/8890/MD_1131679890969876973538890.json
| null |
{"_cell_formula_units_Z": "1", "_cell_volume": "206.83152607", "_chemical_formula_structural": "SrTa6Cu2Re", "_chemical_formula_sum": "'Sr1 Ta6 Cu2 Re1'", "_symmetry_Int_Tables_number": "225", "_symmetry_space_group_name_H-M": "Fm-3m", "formula_pretty": "'Sr1Ta6Cu2Re1'", "symmetry_dict": {"1": "'x, y, z'", "10": "'-y, -x, x+y+z'", "11": "'-x, -z, -y'", "12": "'x, z, y'", "13": "'z, -x-y-z, x'", "14": "'-z, x+y+z, -x'", "15": "'x+y+z, -y, -z'", "16": "'-x-y-z, y, z'", "17": "'y, z, x'", "18": "'-y, -z, -x'", "19": "'-x, x+y+z, -z'", "2": "'-x, -y, -z'", "20": "'x, -x-y-z, z'", "21": "'z, y, -x-y-z'", "22": "'-z, -y, x+y+z'", "23": "'x+y+z, -x, -y'", "24": "'-x-y-z, x, y'", "25": "'x, -x-y-z, y'", "26": "'-x, x+y+z, -y'", "27": "'-z, -y, -x'", "28": "'z, y, x'", "29": "'-x-y-z, x, z'", "3": "'-z, -x, x+y+z'", "30": "'x+y+z, -x, -z'", "31": "'-y, -z, x+y+z'", "32": "'y, z, -x-y-z'", "33": "'z, x, y'", "34": "'-z, -x, -y'", "35": "'x+y+z, -z, -x'", "36": "'-x-y-z, z, x'", "37": "'y, -x-y-z, z'", "38": "'-y, x+y+z, -z'", "39": "'-x, -y, x+y+z'", "4": "'z, x, -x-y-z'", "40": "'x, y, -x-y-z'", "41": "'-x-y-z, y, x'", "42": "'x+y+z, -y, -x'", "43": "'-y, -x, -z'", "44": "'y, x, z'", "45": "'x, z, -x-y-z'", "46": "'-x, -z, x+y+z'", "47": "'-z, x+y+z, -y'", "48": "'z, -x-y-z, y'", "5": "'-x-y-z, z, y'", "6": "'x+y+z, -z, -y'", "7": "'-y, x+y+z, -x'", "8": "'y, -x-y-z, x'", "9": "'y, x, -x-y-z'"}, "hash": "11316798909698769735388901065777506813448716309139577134133075895731827952376104619943721219191969389235785672914970169476810054510841214842199796787396809", "id": "MD_1131679890969876973538890"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1002032574108827183225774
|
1002032574108827183225774960283709579765869559593436070139058260285705413655804452254664728309463995063832312740926218004896029827303122754646685403303343
| 2025-04-16T21:43:16
|
DS_r2r8k3fyb6ny_0
| 1
|
VASP
|
DFT-PBE
| null |
[] |
[] | null | null | null | 0.911
| null | null | null | null | null |
CO_1174423356370497452893996
|
1174423356370497452893996342341084305958661070721103193405989361063313537958192167058488962818898360018511370455923823330280115050340391509982509565481773
|
9872381431890955985553148634441972424017077554648443842488676522429236414265989102108895062179932282475526810325560188215697526030968460046138478917558179
|
[
[
9.05691404,
0,
0
],
[
0,
9.05691404,
0
],
[
0,
0,
9.05691404
]
] |
[
[
2.26422851,
2.26422851,
6.79268553
],
[
2.26422851,
6.79268553,
2.26422851
],
[
6.79268553,
2.26422851,
2.26422851
],
[
6.79268553,
6.79268553,
6.79268553
],
[
2.26422851,
2.26422851,
2.26422851
],
[
2.26422851,
6.79268553,
6.79268553
],
[
6.79268553,
2.26422851,
6.79268553
],
[
6.79268553,
6.79268553,
2.26422851
],
[
0,
2.5729086091089304,
0
],
[
4.52845702,
1.9555484108910697,
0
],
[
6.484005430891069,
0,
0
],
[
2.5729086091089304,
0,
0
],
[
4.52845702,
0,
1.9555484108910697
],
[
4.52845702,
0,
7.1013656291089315
],
[
0,
7.1013656291089315,
4.52845702
],
[
4.52845702,
6.484005430891069,
4.52845702
],
[
6.484005430891069,
4.52845702,
4.52845702
],
[
2.5729086091089304,
4.52845702,
4.52845702
],
[
4.52845702,
4.52845702,
6.484005430891069
],
[
4.52845702,
4.52845702,
2.5729086091089304
],
[
4.52845702,
2.5729086091089304,
4.52845702
],
[
0,
1.9555484108910697,
4.52845702
],
[
1.9555484108910697,
0,
4.52845702
],
[
7.1013656291089315,
0,
4.52845702
],
[
0,
0,
6.484005430891069
],
[
0,
0,
2.5729086091089304
],
[
4.52845702,
7.1013656291089315,
0
],
[
0,
6.484005430891069,
0
],
[
1.9555484108910697,
4.52845702,
0
],
[
7.1013656291089315,
4.52845702,
0
],
[
0,
4.52845702,
1.9555484108910697
],
[
0,
4.52845702,
7.1013656291089315
],
[
0,
0,
0
],
[
0,
4.52845702,
4.52845702
],
[
4.52845702,
0,
4.52845702
],
[
4.52845702,
4.52845702,
0
]
] |
[
true,
true,
true
] |
Li4Nb24Sb4Ta4
|
LiNb6SbTa
|
A6BCD
|
[
"Li",
"Nb",
"Sb",
"Ta"
] |
[
0.1111111111111111,
0.6666666666666666,
0.1111111111111111,
0.1111111111111111
] |
[
3,
3,
3,
3,
73,
73,
73,
73,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
51,
51,
51,
51
] | 36
| 4
| 0
|
[
0,
0,
0
] |
[
"carolina_materials_197325"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/0499/MD_1305329081123356005620499.json
| null |
{"_cell_formula_units_Z": "4", "_cell_volume": "742.91775469", "_chemical_formula_structural": "LiTaNb6Sb", "_chemical_formula_sum": "'Li4 Ta4 Nb24 Sb4'", "_symmetry_Int_Tables_number": "216", "_symmetry_space_group_name_H-M": "F-43m", "formula_pretty": "'Li4Ta4Nb24Sb4'", "symmetry_dict": {"1": "'x, y, z'", "10": "'-z, y, -x'", "11": "'z, -x, -y'", "12": "'-z, -y, x'", "13": "'-z, x, -y'", "14": "'z, y, x'", "15": "'-z, -x, y'", "16": "'z, -y, -x'", "17": "'y, z, x'", "18": "'-x, -z, y'", "19": "'-y, z, -x'", "2": "'y, -x, -z'", "20": "'x, -z, -y'", "21": "'-y, -z, x'", "22": "'x, z, y'", "23": "'y, -z, -x'", "24": "'-x, z, -y'", "25": "'x+1/2, y+1/2, z'", "26": "'y+1/2, -x+1/2, -z'", "27": "'-x+1/2, -y+1/2, z'", "28": "'-y+1/2, x+1/2, -z'", "29": "'x+1/2, -y+1/2, -z'", "3": "'-x, -y, z'", "30": "'y+1/2, x+1/2, z'", "31": "'-x+1/2, y+1/2, -z'", "32": "'-y+1/2, -x+1/2, z'", "33": "'z+1/2, x+1/2, y'", "34": "'-z+1/2, y+1/2, -x'", "35": "'z+1/2, -x+1/2, -y'", "36": "'-z+1/2, -y+1/2, x'", "37": "'-z+1/2, x+1/2, -y'", "38": "'z+1/2, y+1/2, x'", "39": "'-z+1/2, -x+1/2, y'", "4": "'-y, x, -z'", "40": "'z+1/2, -y+1/2, -x'", "41": "'y+1/2, z+1/2, x'", "42": "'-x+1/2, -z+1/2, y'", "43": "'-y+1/2, z+1/2, -x'", "44": "'x+1/2, -z+1/2, -y'", "45": "'-y+1/2, -z+1/2, x'", "46": "'x+1/2, z+1/2, y'", "47": "'y+1/2, -z+1/2, -x'", "48": "'-x+1/2, z+1/2, -y'", "49": "'x+1/2, y, z+1/2'", "5": "'x, -y, -z'", "50": "'y+1/2, -x, -z+1/2'", "51": "'-x+1/2, -y, z+1/2'", "52": "'-y+1/2, x, -z+1/2'", "53": "'x+1/2, -y, -z+1/2'", "54": "'y+1/2, x, z+1/2'", "55": "'-x+1/2, y, -z+1/2'", "56": "'-y+1/2, -x, z+1/2'", "57": "'z+1/2, x, y+1/2'", "58": "'-z+1/2, y, -x+1/2'", "59": "'z+1/2, -x, -y+1/2'", "6": "'y, x, z'", "60": "'-z+1/2, -y, x+1/2'", "61": "'-z+1/2, x, -y+1/2'", "62": "'z+1/2, y, x+1/2'", "63": "'-z+1/2, -x, y+1/2'", "64": "'z+1/2, -y, -x+1/2'", "65": "'y+1/2, z, x+1/2'", "66": "'-x+1/2, -z, y+1/2'", "67": "'-y+1/2, z, -x+1/2'", "68": "'x+1/2, -z, -y+1/2'", "69": "'-y+1/2, -z, x+1/2'", "7": "'-x, y, -z'", "70": "'x+1/2, z, y+1/2'", "71": "'y+1/2, -z, -x+1/2'", "72": "'-x+1/2, z, -y+1/2'", "73": "'x, y+1/2, z+1/2'", "74": "'y, -x+1/2, -z+1/2'", "75": "'-x, -y+1/2, z+1/2'", "76": "'-y, x+1/2, -z+1/2'", "77": "'x, -y+1/2, -z+1/2'", "78": "'y, x+1/2, z+1/2'", "79": "'-x, y+1/2, -z+1/2'", "8": "'-y, -x, z'", "80": "'-y, -x+1/2, z+1/2'", "81": "'z, x+1/2, y+1/2'", "82": "'-z, y+1/2, -x+1/2'", "83": "'z, -x+1/2, -y+1/2'", "84": "'-z, -y+1/2, x+1/2'", "85": "'-z, x+1/2, -y+1/2'", "86": "'z, y+1/2, x+1/2'", "87": "'-z, -x+1/2, y+1/2'", "88": "'z, -y+1/2, -x+1/2'", "89": "'y, z+1/2, x+1/2'", "9": "'z, x, y'", "90": "'-x, -z+1/2, y+1/2'", "91": "'-y, z+1/2, -x+1/2'", "92": "'x, -z+1/2, -y+1/2'", "93": "'-y, -z+1/2, x+1/2'", "94": "'x, z+1/2, y+1/2'", "95": "'y, -z+1/2, -x+1/2'", "96": "'-x, z+1/2, -y+1/2'"}, "hash": "13053290811233560056204997618842809107547482557798954115423588048919916873862816489419651009988268144372789078700547821451152544911838041015940288854817005", "id": "MD_1305329081123356005620499"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1002095460261538196430811
|
10020954602615381964308115065335049033148570219664308871164260744057110813760773598975698883692054551867917220007394691692897166781104811431368449364671971
| 2025-04-16T18:06:57
|
DS_r2r8k3fyb6ny_0
| 1
|
VASP
|
DFT-PBE
| null |
[] |
[] | null | null | null | -0.393
| null | null | null | null | null |
CO_4243049379094445582822168
|
424304937909444558282216877554674245662081990765177911820238752627201988368925791958996513887748642329512797292901623947683373939905743290857608936585555
|
11257094899968667141371880503418402245056090842282498769356980848077520730827449852832100784265282821125835514216602429318550061096635517533962147995010696
|
[
[
7.11897852,
0,
0
],
[
3.5594892600000008,
6.165216247315744,
0
],
[
3.5594892600000008,
2.055072082438582,
5.8126216212779225
]
] |
[
[
7.1189785200000015,
6.039818543743374,
4.270796649417199
],
[
7.118978520000001,
2.1804697860109514,
1.541824971860724
],
[
8.790125553130098,
5.074981354310268,
1.541824971860724
],
[
5.447831486869903,
3.1453069754440577,
4.270796649417199
],
[
8.790125553130098,
3.1453069754440577,
4.270796649417199
],
[
5.447831486869904,
5.074981354310268,
1.541824971860724
],
[
0,
0,
0
],
[
7.118978520000001,
4.110144164877163,
2.9063108106389612
],
[
10.678467780000002,
6.165216247315745,
4.359466215958442
],
[
3.5594892600000003,
2.0550720824385813,
1.4531554053194806
]
] |
[
true,
true,
true
] |
Cl6PReSn2
|
Cl6PReSn2
|
A6B2CD
|
[
"Cl",
"P",
"Re",
"Sn"
] |
[
0.6,
0.1,
0.1,
0.2
] |
[
17,
17,
17,
17,
17,
17,
15,
75,
50,
50
] | 10
| 4
| 0
|
[
0,
0,
0
] |
[
"carolina_materials_51953"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/8459/MD_8540316352958903388868459.json
| null |
{"_cell_formula_units_Z": "1", "_cell_volume": "255.11620775", "_chemical_formula_structural": "ReSn2PCl6", "_chemical_formula_sum": "'Re1 Sn2 P1 Cl6'", "_symmetry_Int_Tables_number": "225", "_symmetry_space_group_name_H-M": "Fm-3m", "formula_pretty": "'Re1Sn2P1Cl6'", "symmetry_dict": {"1": "'x, y, z'", "10": "'-y, -x, x+y+z'", "11": "'-x, -z, -y'", "12": "'x, z, y'", "13": "'z, -x-y-z, x'", "14": "'-z, x+y+z, -x'", "15": "'x+y+z, -y, -z'", "16": "'-x-y-z, y, z'", "17": "'y, z, x'", "18": "'-y, -z, -x'", "19": "'-x, x+y+z, -z'", "2": "'-x, -y, -z'", "20": "'x, -x-y-z, z'", "21": "'z, y, -x-y-z'", "22": "'-z, -y, x+y+z'", "23": "'x+y+z, -x, -y'", "24": "'-x-y-z, x, y'", "25": "'x, -x-y-z, y'", "26": "'-x, x+y+z, -y'", "27": "'-z, -y, -x'", "28": "'z, y, x'", "29": "'-x-y-z, x, z'", "3": "'-z, -x, x+y+z'", "30": "'x+y+z, -x, -z'", "31": "'-y, -z, x+y+z'", "32": "'y, z, -x-y-z'", "33": "'z, x, y'", "34": "'-z, -x, -y'", "35": "'x+y+z, -z, -x'", "36": "'-x-y-z, z, x'", "37": "'y, -x-y-z, z'", "38": "'-y, x+y+z, -z'", "39": "'-x, -y, x+y+z'", "4": "'z, x, -x-y-z'", "40": "'x, y, -x-y-z'", "41": "'-x-y-z, y, x'", "42": "'x+y+z, -y, -x'", "43": "'-y, -x, -z'", "44": "'y, x, z'", "45": "'x, z, -x-y-z'", "46": "'-x, -z, x+y+z'", "47": "'-z, x+y+z, -y'", "48": "'z, -x-y-z, y'", "5": "'-x-y-z, z, y'", "6": "'x+y+z, -z, -y'", "7": "'-y, x+y+z, -x'", "8": "'y, -x-y-z, x'", "9": "'y, x, -x-y-z'"}, "hash": "8540316352958903388868459990069683082621365076978977316249804785696411834092474777346635712639705415142844254154718205506969224920333894325700355489185715", "id": "MD_8540316352958903388868459"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1002070160286635432610198
|
10020701602866354326101988937405660416216284441240981119906950012862118527727644662154516549956163342813121095842446982580599350010460261589351259112555293
| 2025-04-16T18:41:56
|
DS_r2r8k3fyb6ny_0
| 1
|
VASP
|
DFT-PBE
| null |
[] |
[] | null | null | null | 0.529
| null | null | null | null | null |
CO_6870799290747321619727401
|
6870799290747321619727401912433440314232947835731191624689522651779455769958774539839303618923067786468103630127186475198765350362766283001643979924018898
|
2866580825231714251445734251584234646334690298789583784712970754167675002734109062220383310501814622066168919402298196612460962656991781963829295966647038
|
[
[
6.75653884,
0,
0
],
[
3.378269420000001,
5.8513342770962415,
0
],
[
3.378269420000001,
1.9504447590320813,
5.516690861765383
]
] |
[
[
0,
0,
0
],
[
10.134808260000002,
5.8513342770962415,
4.137518146324037
],
[
3.3782694200000005,
1.9504447590320808,
1.3791727154413458
],
[
6.756538840000001,
5.976271420456269,
4.225862047615988
],
[
6.75653884,
1.8255076156720542,
1.2908288141493953
],
[
8.553872290026042,
4.938580469260215,
1.2908288141493953
],
[
4.95920538997396,
2.863198566868108,
4.225862047615988
],
[
8.553872290026042,
2.863198566868108,
4.225862047615988
],
[
4.95920538997396,
4.938580469260215,
1.2908288141493953
],
[
6.756538840000001,
3.9008895180641616,
2.7583454308826916
]
] |
[
true,
true,
true
] |
CCu2Sc6Ta
|
CCu2Sc6Ta
|
A6B2CD
|
[
"C",
"Cu",
"Sc",
"Ta"
] |
[
0.1,
0.2,
0.6,
0.1
] |
[
6,
29,
29,
21,
21,
21,
21,
21,
21,
73
] | 10
| 4
| 0
|
[
0,
0,
0
] |
[
"carolina_materials_120920"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/7561/MD_1299677521748646626297561.json
| null |
{"_cell_formula_units_Z": "1", "_cell_volume": "218.10108995", "_chemical_formula_structural": "Sc6TaCu2C", "_chemical_formula_sum": "'Sc6 Ta1 Cu2 C1'", "_symmetry_Int_Tables_number": "225", "_symmetry_space_group_name_H-M": "Fm-3m", "formula_pretty": "'Sc6Ta1Cu2C1'", "symmetry_dict": {"1": "'x, y, z'", "10": "'-y, -x, x+y+z'", "11": "'-x, -z, -y'", "12": "'x, z, y'", "13": "'z, -x-y-z, x'", "14": "'-z, x+y+z, -x'", "15": "'x+y+z, -y, -z'", "16": "'-x-y-z, y, z'", "17": "'y, z, x'", "18": "'-y, -z, -x'", "19": "'-x, x+y+z, -z'", "2": "'-x, -y, -z'", "20": "'x, -x-y-z, z'", "21": "'z, y, -x-y-z'", "22": "'-z, -y, x+y+z'", "23": "'x+y+z, -x, -y'", "24": "'-x-y-z, x, y'", "25": "'x, -x-y-z, y'", "26": "'-x, x+y+z, -y'", "27": "'-z, -y, -x'", "28": "'z, y, x'", "29": "'-x-y-z, x, z'", "3": "'-z, -x, x+y+z'", "30": "'x+y+z, -x, -z'", "31": "'-y, -z, x+y+z'", "32": "'y, z, -x-y-z'", "33": "'z, x, y'", "34": "'-z, -x, -y'", "35": "'x+y+z, -z, -x'", "36": "'-x-y-z, z, x'", "37": "'y, -x-y-z, z'", "38": "'-y, x+y+z, -z'", "39": "'-x, -y, x+y+z'", "4": "'z, x, -x-y-z'", "40": "'x, y, -x-y-z'", "41": "'-x-y-z, y, x'", "42": "'x+y+z, -y, -x'", "43": "'-y, -x, -z'", "44": "'y, x, z'", "45": "'x, z, -x-y-z'", "46": "'-x, -z, x+y+z'", "47": "'-z, x+y+z, -y'", "48": "'z, -x-y-z, y'", "5": "'-x-y-z, z, y'", "6": "'x+y+z, -z, -y'", "7": "'-y, x+y+z, -x'", "8": "'y, -x-y-z, x'", "9": "'y, x, -x-y-z'"}, "hash": "12996775217486466262975612785772062978463475528464977723373579688318658815922962297539061947881531345393361990974299024114927444965500038359256335532800294", "id": "MD_1299677521748646626297561"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1002006980486681640151285
|
10020069804866816401512851494504191079492790230445214669401229501650147870678046712708247547461347628745605339848535786220634342964207954780189738641344192
| 2025-04-17T17:45:49
|
DS_r2r8k3fyb6ny_0
| 1
|
VASP
|
DFT-PBE
| null |
[] |
[] | null | null | null | -1.659
| null | null | null | null | null |
CO_4413909670678275802098068
|
4413909670678275802098068422519096392166019295583239494806592037985426536138051391534057549514365864950501744279693393325125028706404467101415103453132470
|
11869363963539561631603271501878078481756213762605140276217204931632462406446041439143217407360766856378352910409987773476484380479340106552688672745082179
|
[
[
6.38139539,
0,
0
],
[
3.1906976950000008,
5.526450519332904,
0
],
[
3.1906976950000008,
1.8421501731109686,
5.210387517482952
]
] |
[
[
0,
0,
0
],
[
6.381395390000001,
3.6843003462219364,
2.605193758741476
],
[
9.572093085,
5.526450519332904,
3.907790638112214
],
[
3.1906976950000003,
1.8421501731109682,
1.302596879370738
],
[
1.5953488475000004,
0.9210750865554843,
2.605193758741476
],
[
4.7860465425,
0.9210750865554843,
2.605193758741476
],
[
4.7860465425,
2.763225259666452,
0
],
[
1.5953488475000004,
2.763225259666452,
0
],
[
3.1906976950000008,
3.6843003462219364,
2.605193758741476
],
[
3.190697695,
0,
0
]
] |
[
true,
true,
true
] |
AuBrN2Zr6
|
AuBrN2Zr6
|
A6B2CD
|
[
"Au",
"Br",
"N",
"Zr"
] |
[
0.1,
0.1,
0.2,
0.6
] |
[
79,
35,
7,
7,
40,
40,
40,
40,
40,
40
] | 10
| 4
| 0
|
[
0,
0,
0
] |
[
"carolina_materials_60916"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/2492/MD_2955822553292760561412492.json
| null |
{"_cell_formula_units_Z": "1", "_cell_volume": "183.75195352", "_chemical_formula_structural": "Zr6AuBrN2", "_chemical_formula_sum": "'Zr6 Au1 Br1 N2'", "_symmetry_Int_Tables_number": "225", "_symmetry_space_group_name_H-M": "Fm-3m", "formula_pretty": "'Zr6Au1Br1N2'", "symmetry_dict": {"1": "'x, y, z'", "10": "'-y, -x, x+y+z'", "11": "'-x, -z, -y'", "12": "'x, z, y'", "13": "'z, -x-y-z, x'", "14": "'-z, x+y+z, -x'", "15": "'x+y+z, -y, -z'", "16": "'-x-y-z, y, z'", "17": "'y, z, x'", "18": "'-y, -z, -x'", "19": "'-x, x+y+z, -z'", "2": "'-x, -y, -z'", "20": "'x, -x-y-z, z'", "21": "'z, y, -x-y-z'", "22": "'-z, -y, x+y+z'", "23": "'x+y+z, -x, -y'", "24": "'-x-y-z, x, y'", "25": "'x, -x-y-z, y'", "26": "'-x, x+y+z, -y'", "27": "'-z, -y, -x'", "28": "'z, y, x'", "29": "'-x-y-z, x, z'", "3": "'-z, -x, x+y+z'", "30": "'x+y+z, -x, -z'", "31": "'-y, -z, x+y+z'", "32": "'y, z, -x-y-z'", "33": "'z, x, y'", "34": "'-z, -x, -y'", "35": "'x+y+z, -z, -x'", "36": "'-x-y-z, z, x'", "37": "'y, -x-y-z, z'", "38": "'-y, x+y+z, -z'", "39": "'-x, -y, x+y+z'", "4": "'z, x, -x-y-z'", "40": "'x, y, -x-y-z'", "41": "'-x-y-z, y, x'", "42": "'x+y+z, -y, -x'", "43": "'-y, -x, -z'", "44": "'y, x, z'", "45": "'x, z, -x-y-z'", "46": "'-x, -z, x+y+z'", "47": "'-z, x+y+z, -y'", "48": "'z, -x-y-z, y'", "5": "'-x-y-z, z, y'", "6": "'x+y+z, -z, -y'", "7": "'-y, x+y+z, -x'", "8": "'y, -x-y-z, x'", "9": "'y, x, -x-y-z'"}, "hash": "2955822553292760561412492055469243310080857518546566552757940287572356819008009780666837526450508096845662563007530483663709293663204386890206851531752629", "id": "MD_2955822553292760561412492"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1002000185387490798707551
|
10020001853874907987075518807803368096805975253578600444090851608448636057365534620490755204227038232050370288363414632063017996321355893646523910233362997
| 2025-04-16T21:09:01
|
DS_r2r8k3fyb6ny_0
| 1
|
VASP
|
DFT-PBE
| null |
[] |
[] | null | null | null | 0.984
| null | null | null | null | null |
CO_2193425620768319230689927
|
2193425620768319230689927852296570994151581101564519856606856640628529765643275938074274610326902755983849178682514086795808758047870727358720952045483198
|
6054097112059803605898620448236931167193013139633842263180913812335361492715396405808660427078240758568091541516169007416239630589172621078926642382898755
|
[
[
6.60424601,
0,
0
],
[
3.3021230050000008,
5.7194448175020165,
0
],
[
3.3021230050000008,
1.9064816058340062,
5.392344286770576
]
] |
[
[
6.604246010000001,
3.8129632116680114,
2.696172143385288
],
[
9.906369015000001,
5.719444817502017,
4.044258215077932
],
[
3.3021230050000003,
1.9064816058340057,
1.348086071692644
],
[
0,
0,
0
],
[
6.604246010000001,
5.666549714125945,
4.006855728789148
],
[
6.60424601,
1.9593767092100773,
1.3854885579814278
],
[
8.209499009240519,
4.7397564628969775,
1.3854885579814278
],
[
4.998993010759483,
2.8861699604390445,
4.006855728789148
],
[
8.209499009240519,
2.8861699604390445,
4.006855728789148
],
[
4.998993010759483,
4.7397564628969775,
1.3854885579814278
]
] |
[
true,
true,
true
] |
MnNb2RuTa6
|
MnNb2RuTa6
|
A6B2CD
|
[
"Mn",
"Nb",
"Ru",
"Ta"
] |
[
0.1,
0.2,
0.1,
0.6
] |
[
25,
41,
41,
44,
73,
73,
73,
73,
73,
73
] | 10
| 4
| 0
|
[
0,
0,
0
] |
[
"carolina_materials_47629"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/7013/MD_1266622913948518248127013.json
| null |
{"_cell_formula_units_Z": "1", "_cell_volume": "203.68297460", "_chemical_formula_structural": "Ta6MnNb2Ru", "_chemical_formula_sum": "'Ta6 Mn1 Nb2 Ru1'", "_symmetry_Int_Tables_number": "225", "_symmetry_space_group_name_H-M": "Fm-3m", "formula_pretty": "'Ta6Mn1Nb2Ru1'", "symmetry_dict": {"1": "'x, y, z'", "10": "'-y, -x, x+y+z'", "11": "'-x, -z, -y'", "12": "'x, z, y'", "13": "'z, -x-y-z, x'", "14": "'-z, x+y+z, -x'", "15": "'x+y+z, -y, -z'", "16": "'-x-y-z, y, z'", "17": "'y, z, x'", "18": "'-y, -z, -x'", "19": "'-x, x+y+z, -z'", "2": "'-x, -y, -z'", "20": "'x, -x-y-z, z'", "21": "'z, y, -x-y-z'", "22": "'-z, -y, x+y+z'", "23": "'x+y+z, -x, -y'", "24": "'-x-y-z, x, y'", "25": "'x, -x-y-z, y'", "26": "'-x, x+y+z, -y'", "27": "'-z, -y, -x'", "28": "'z, y, x'", "29": "'-x-y-z, x, z'", "3": "'-z, -x, x+y+z'", "30": "'x+y+z, -x, -z'", "31": "'-y, -z, x+y+z'", "32": "'y, z, -x-y-z'", "33": "'z, x, y'", "34": "'-z, -x, -y'", "35": "'x+y+z, -z, -x'", "36": "'-x-y-z, z, x'", "37": "'y, -x-y-z, z'", "38": "'-y, x+y+z, -z'", "39": "'-x, -y, x+y+z'", "4": "'z, x, -x-y-z'", "40": "'x, y, -x-y-z'", "41": "'-x-y-z, y, x'", "42": "'x+y+z, -y, -x'", "43": "'-y, -x, -z'", "44": "'y, x, z'", "45": "'x, z, -x-y-z'", "46": "'-x, -z, x+y+z'", "47": "'-z, x+y+z, -y'", "48": "'z, -x-y-z, y'", "5": "'-x-y-z, z, y'", "6": "'x+y+z, -z, -y'", "7": "'-y, x+y+z, -x'", "8": "'y, -x-y-z, x'", "9": "'y, x, -x-y-z'"}, "hash": "12666229139485182481270137232765124444936098085225899961742464041067344025462728673815718880945218760332126683601050307035753854875625040108334323745449112", "id": "MD_1266622913948518248127013"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1002022663724389690910492
|
10020226637243896909104920672157188968362795795377186977581627654202159813726054930686658112480648746532902862640378618780805759652239508473700152120050387
| 2025-04-16T18:23:00
|
DS_r2r8k3fyb6ny_0
| 1
|
VASP
|
DFT-PBE
| null |
[] |
[] | null | null | null | 2.007
| null | null | null | null | null |
CO_4300175595837267293350698
|
4300175595837267293350698995930933740775740022457935410525123176039178265931290547761043146055711134089330698341690676642557306903919141742908405649993143
|
10054612882478620145681957650692474784123817690659417905548773881111744191665504990576573186328133078315558813480833773544630568846486964986449939660686906
|
[
[
9.07713905,
0,
0
],
[
0,
9.07713905,
0
],
[
0,
0,
9.07713905
]
] |
[
[
2.2692847625,
2.2692847625,
2.2692847625
],
[
2.2692847625,
6.8078542875,
6.8078542875
],
[
6.8078542875,
2.2692847625,
6.8078542875
],
[
6.8078542875,
6.8078542875,
2.2692847625
],
[
2.2692847625,
2.2692847625,
6.8078542875
],
[
2.2692847625,
6.8078542875,
2.2692847625
],
[
6.8078542875,
2.2692847625,
2.2692847625
],
[
6.8078542875,
6.8078542875,
6.8078542875
],
[
4.413288122631367,
2.2692847625,
2.2692847625
],
[
2.2692847625,
2.2692847625,
0.125281402368633
],
[
0.125281402368633,
2.2692847625,
2.2692847625
],
[
2.2692847625,
2.2692847625,
4.413288122631367
],
[
2.2692847625,
4.413288122631367,
2.2692847625
],
[
2.2692847625,
0.125281402368633,
2.2692847625
],
[
4.413288122631367,
6.8078542875,
6.8078542875
],
[
2.2692847625,
6.8078542875,
4.6638509273686335
],
[
0.125281402368633,
6.8078542875,
6.8078542875
],
[
2.2692847625,
6.8078542875,
8.951857647631366
],
[
2.2692847625,
8.951857647631366,
6.8078542875
],
[
2.2692847625,
4.6638509273686335,
6.8078542875
],
[
8.951857647631366,
2.2692847625,
6.8078542875
],
[
6.8078542875,
2.2692847625,
4.6638509273686335
],
[
4.6638509273686335,
2.2692847625,
6.8078542875
],
[
6.8078542875,
2.2692847625,
8.951857647631366
],
[
6.8078542875,
4.413288122631367,
6.8078542875
],
[
6.8078542875,
0.125281402368633,
6.8078542875
],
[
8.951857647631366,
6.8078542875,
2.2692847625
],
[
6.8078542875,
6.8078542875,
0.125281402368633
],
[
4.6638509273686335,
6.8078542875,
2.2692847625
],
[
6.8078542875,
6.8078542875,
4.413288122631367
],
[
6.8078542875,
8.951857647631366,
2.2692847625
],
[
6.8078542875,
4.6638509273686335,
2.2692847625
],
[
4.538569525,
0,
0
],
[
4.538569525,
4.538569525,
4.538569525
],
[
0,
0,
4.538569525
],
[
0,
4.538569525,
0
]
] |
[
true,
true,
true
] |
Li4Mg4Nb24Te4
|
LiMgNb6Te
|
A6BCD
|
[
"Li",
"Mg",
"Nb",
"Te"
] |
[
0.1111111111111111,
0.1111111111111111,
0.6666666666666666,
0.1111111111111111
] |
[
3,
3,
3,
3,
12,
12,
12,
12,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
52,
52,
52,
52
] | 36
| 4
| 0
|
[
0,
0,
0
] |
[
"carolina_materials_178437"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/5604/MD_1093020195941500752855604.json
| null |
{"_cell_formula_units_Z": "4", "_cell_volume": "747.90590985", "_chemical_formula_structural": "LiMgNb6Te", "_chemical_formula_sum": "'Li4 Mg4 Nb24 Te4'", "_symmetry_Int_Tables_number": "216", "_symmetry_space_group_name_H-M": "F-43m", "formula_pretty": "'Li4Mg4Nb24Te4'", "symmetry_dict": {"1": "'x, y, z'", "10": "'-z, y, -x'", "11": "'z, -x, -y'", "12": "'-z, -y, x'", "13": "'-z, x, -y'", "14": "'z, y, x'", "15": "'-z, -x, y'", "16": "'z, -y, -x'", "17": "'y, z, x'", "18": "'-x, -z, y'", "19": "'-y, z, -x'", "2": "'y, -x, -z'", "20": "'x, -z, -y'", "21": "'-y, -z, x'", "22": "'x, z, y'", "23": "'y, -z, -x'", "24": "'-x, z, -y'", "25": "'x+1/2, y+1/2, z'", "26": "'y+1/2, -x+1/2, -z'", "27": "'-x+1/2, -y+1/2, z'", "28": "'-y+1/2, x+1/2, -z'", "29": "'x+1/2, -y+1/2, -z'", "3": "'-x, -y, z'", "30": "'y+1/2, x+1/2, z'", "31": "'-x+1/2, y+1/2, -z'", "32": "'-y+1/2, -x+1/2, z'", "33": "'z+1/2, x+1/2, y'", "34": "'-z+1/2, y+1/2, -x'", "35": "'z+1/2, -x+1/2, -y'", "36": "'-z+1/2, -y+1/2, x'", "37": "'-z+1/2, x+1/2, -y'", "38": "'z+1/2, y+1/2, x'", "39": "'-z+1/2, -x+1/2, y'", "4": "'-y, x, -z'", "40": "'z+1/2, -y+1/2, -x'", "41": "'y+1/2, z+1/2, x'", "42": "'-x+1/2, -z+1/2, y'", "43": "'-y+1/2, z+1/2, -x'", "44": "'x+1/2, -z+1/2, -y'", "45": "'-y+1/2, -z+1/2, x'", "46": "'x+1/2, z+1/2, y'", "47": "'y+1/2, -z+1/2, -x'", "48": "'-x+1/2, z+1/2, -y'", "49": "'x+1/2, y, z+1/2'", "5": "'x, -y, -z'", "50": "'y+1/2, -x, -z+1/2'", "51": "'-x+1/2, -y, z+1/2'", "52": "'-y+1/2, x, -z+1/2'", "53": "'x+1/2, -y, -z+1/2'", "54": "'y+1/2, x, z+1/2'", "55": "'-x+1/2, y, -z+1/2'", "56": "'-y+1/2, -x, z+1/2'", "57": "'z+1/2, x, y+1/2'", "58": "'-z+1/2, y, -x+1/2'", "59": "'z+1/2, -x, -y+1/2'", "6": "'y, x, z'", "60": "'-z+1/2, -y, x+1/2'", "61": "'-z+1/2, x, -y+1/2'", "62": "'z+1/2, y, x+1/2'", "63": "'-z+1/2, -x, y+1/2'", "64": "'z+1/2, -y, -x+1/2'", "65": "'y+1/2, z, x+1/2'", "66": "'-x+1/2, -z, y+1/2'", "67": "'-y+1/2, z, -x+1/2'", "68": "'x+1/2, -z, -y+1/2'", "69": "'-y+1/2, -z, x+1/2'", "7": "'-x, y, -z'", "70": "'x+1/2, z, y+1/2'", "71": "'y+1/2, -z, -x+1/2'", "72": "'-x+1/2, z, -y+1/2'", "73": "'x, y+1/2, z+1/2'", "74": "'y, -x+1/2, -z+1/2'", "75": "'-x, -y+1/2, z+1/2'", "76": "'-y, x+1/2, -z+1/2'", "77": "'x, -y+1/2, -z+1/2'", "78": "'y, x+1/2, z+1/2'", "79": "'-x, y+1/2, -z+1/2'", "8": "'-y, -x, z'", "80": "'-y, -x+1/2, z+1/2'", "81": "'z, x+1/2, y+1/2'", "82": "'-z, y+1/2, -x+1/2'", "83": "'z, -x+1/2, -y+1/2'", "84": "'-z, -y+1/2, x+1/2'", "85": "'-z, x+1/2, -y+1/2'", "86": "'z, y+1/2, x+1/2'", "87": "'-z, -x+1/2, y+1/2'", "88": "'z, -y+1/2, -x+1/2'", "89": "'y, z+1/2, x+1/2'", "9": "'z, x, y'", "90": "'-x, -z+1/2, y+1/2'", "91": "'-y, z+1/2, -x+1/2'", "92": "'x, -z+1/2, -y+1/2'", "93": "'-y, -z+1/2, x+1/2'", "94": "'x, z+1/2, y+1/2'", "95": "'y, -z+1/2, -x+1/2'", "96": "'-x, z+1/2, -y+1/2'"}, "hash": "10930201959415007528556041151902369198317969710555705887600413756622751320745145601354389610945119133775209116015642720477023427117651816067804952720764169", "id": "MD_1093020195941500752855604"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1002242486071422154487516
|
10022424860714221544875166069978228332714511465655081738598926218958218807665284475677653306931034080817555572192002731334316957677288857359499583371924734
| 2025-04-17T17:56:16
|
DS_r2r8k3fyb6ny_0
| 1
|
VASP
|
DFT-PBE
| null |
[] |
[] | null | null | null | 0.414
| null | null | null | null | null |
CO_2927432378302700956561718
|
2927432378302700956561718590152816636523491548992396066943876466385989120734333169521795059419968363262965756516524306021401309939758593567568846282744951
|
4963513107037707448048649677285938444990529756845518624895343636726347516277053393431590266921399326396705547856027760031698758617029561039149769371484264
|
[
[
7.32650179,
0,
0
],
[
3.663250895000001,
6.344936671012161,
0
],
[
3.663250895000001,
2.1149788903373876,
5.982063661695864
]
] |
[
[
1.8316254475000004,
1.0574894451686938,
2.991031830847932
],
[
5.4948763425000005,
1.0574894451686938,
2.991031830847932
],
[
5.4948763425000005,
3.1724683355060805,
0
],
[
1.8316254475000004,
3.1724683355060805,
0
],
[
3.663250895000001,
4.229957780674774,
2.991031830847932
],
[
3.663250895,
0,
0
],
[
7.326501790000001,
4.229957780674774,
2.991031830847932
],
[
10.989752685,
6.344936671012162,
4.4865477462718975
],
[
3.6632508950000005,
2.114978890337387,
1.495515915423966
],
[
0,
0,
0
]
] |
[
true,
true,
true
] |
Bi6CdMn2Sb
|
Bi6CdMn2Sb
|
A6B2CD
|
[
"Bi",
"Cd",
"Mn",
"Sb"
] |
[
0.6,
0.1,
0.2,
0.1
] |
[
83,
83,
83,
83,
83,
83,
48,
25,
25,
51
] | 10
| 4
| 0
|
[
0,
0,
0
] |
[
"carolina_materials_94518"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/9931/MD_1765713050578868410669931.json
| null |
{"_cell_formula_units_Z": "1", "_cell_volume": "278.08334685", "_chemical_formula_structural": "Mn2CdBi6Sb", "_chemical_formula_sum": "'Mn2 Cd1 Bi6 Sb1'", "_symmetry_Int_Tables_number": "225", "_symmetry_space_group_name_H-M": "Fm-3m", "formula_pretty": "'Mn2Cd1Bi6Sb1'", "symmetry_dict": {"1": "'x, y, z'", "10": "'-y, -x, x+y+z'", "11": "'-x, -z, -y'", "12": "'x, z, y'", "13": "'z, -x-y-z, x'", "14": "'-z, x+y+z, -x'", "15": "'x+y+z, -y, -z'", "16": "'-x-y-z, y, z'", "17": "'y, z, x'", "18": "'-y, -z, -x'", "19": "'-x, x+y+z, -z'", "2": "'-x, -y, -z'", "20": "'x, -x-y-z, z'", "21": "'z, y, -x-y-z'", "22": "'-z, -y, x+y+z'", "23": "'x+y+z, -x, -y'", "24": "'-x-y-z, x, y'", "25": "'x, -x-y-z, y'", "26": "'-x, x+y+z, -y'", "27": "'-z, -y, -x'", "28": "'z, y, x'", "29": "'-x-y-z, x, z'", "3": "'-z, -x, x+y+z'", "30": "'x+y+z, -x, -z'", "31": "'-y, -z, x+y+z'", "32": "'y, z, -x-y-z'", "33": "'z, x, y'", "34": "'-z, -x, -y'", "35": "'x+y+z, -z, -x'", "36": "'-x-y-z, z, x'", "37": "'y, -x-y-z, z'", "38": "'-y, x+y+z, -z'", "39": "'-x, -y, x+y+z'", "4": "'z, x, -x-y-z'", "40": "'x, y, -x-y-z'", "41": "'-x-y-z, y, x'", "42": "'x+y+z, -y, -x'", "43": "'-y, -x, -z'", "44": "'y, x, z'", "45": "'x, z, -x-y-z'", "46": "'-x, -z, x+y+z'", "47": "'-z, x+y+z, -y'", "48": "'z, -x-y-z, y'", "5": "'-x-y-z, z, y'", "6": "'x+y+z, -z, -y'", "7": "'-y, x+y+z, -x'", "8": "'y, -x-y-z, x'", "9": "'y, x, -x-y-z'"}, "hash": "1765713050578868410669931025686253594837953559278190651877902691675457588464400279240736890392578651255345236443816356041468181136803816116610491029473390", "id": "MD_1765713050578868410669931"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1002263539890107663687421
|
10022635398901076636874216399305387981805696076871037735648303179192002537295413326902214738745670834967434653264904180635376904508150095747089033248360291
| 2025-04-16T18:44:19
|
DS_r2r8k3fyb6ny_0
| 1
|
VASP
|
DFT-PBE
| null |
[] |
[] | null | null | null | 2.456
| null | null | null | null | null |
CO_4780630739840583934085692
|
4780630739840583934085692165920762875551030164127691185602047038405120789024298675066729525486595030384134047486267805113154255705598082755735230126605486
|
10879661354377355612482373873838769074165349743038550127198430568021828966847896404293589013372961075960542985264085279288822345612443651817000140578257920
|
[
[
6.87492175,
0,
0
],
[
3.437460871561539,
5.953855985848929,
0
],
[
3.4374600984384465,
1.9846188107372973,
5.613349676570752
]
] |
[
[
0,
0,
0
],
[
10.312382039999989,
5.95385609743967,
4.210012257428064
],
[
3.4374606799999965,
1.9846186991465564,
1.403337419142688
],
[
6.874921359999993,
3.969237398293113,
2.806674838285376
],
[
6.87492116435354,
5.960435346581584,
4.214664489373012
],
[
6.874921555646445,
1.9780394500046417,
1.3986851871977397
],
[
8.59934978906948,
4.96483631645701,
1.3986851871977397
],
[
5.150492930930506,
2.973638480129216,
4.214664489373012
],
[
8.599349401226435,
2.973638480129216,
4.214664489373012
],
[
5.15049331877355,
4.96483631645701,
1.3986851871977397
]
] |
[
true,
true,
true
] |
AuO2SnTc6
|
AuO2SnTc6
|
A6B2CD
|
[
"Au",
"O",
"Sn",
"Tc"
] |
[
0.1,
0.2,
0.1,
0.6
] |
[
79,
8,
8,
50,
43,
43,
43,
43,
43,
43
] | 10
| 4
| 0
|
[
0,
0,
0
] |
[
"carolina_materials_185263"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/8914/MD_5124575757435615787088914.json
| null |
{"_cell_formula_units_Z": "1", "_cell_volume": "229.76727933", "_chemical_formula_structural": "Tc6SnAuO2", "_chemical_formula_sum": "'Tc6 Sn1 Au1 O2'", "_symmetry_Int_Tables_number": "225", "_symmetry_space_group_name_H-M": "Fm-3m", "formula_pretty": "'Tc6Sn1Au1O2'", "symmetry_dict": {"1": "'x, y, z'", "10": "'-y, -x, x+y+z'", "11": "'-x, -z, -y'", "12": "'x, z, y'", "13": "'z, -x-y-z, x'", "14": "'-z, x+y+z, -x'", "15": "'x+y+z, -y, -z'", "16": "'-x-y-z, y, z'", "17": "'y, z, x'", "18": "'-y, -z, -x'", "19": "'-x, x+y+z, -z'", "2": "'-x, -y, -z'", "20": "'x, -x-y-z, z'", "21": "'z, y, -x-y-z'", "22": "'-z, -y, x+y+z'", "23": "'x+y+z, -x, -y'", "24": "'-x-y-z, x, y'", "25": "'x, -x-y-z, y'", "26": "'-x, x+y+z, -y'", "27": "'-z, -y, -x'", "28": "'z, y, x'", "29": "'-x-y-z, x, z'", "3": "'-z, -x, x+y+z'", "30": "'x+y+z, -x, -z'", "31": "'-y, -z, x+y+z'", "32": "'y, z, -x-y-z'", "33": "'z, x, y'", "34": "'-z, -x, -y'", "35": "'x+y+z, -z, -x'", "36": "'-x-y-z, z, x'", "37": "'y, -x-y-z, z'", "38": "'-y, x+y+z, -z'", "39": "'-x, -y, x+y+z'", "4": "'z, x, -x-y-z'", "40": "'x, y, -x-y-z'", "41": "'-x-y-z, y, x'", "42": "'x+y+z, -y, -x'", "43": "'-y, -x, -z'", "44": "'y, x, z'", "45": "'x, z, -x-y-z'", "46": "'-x, -z, x+y+z'", "47": "'-z, x+y+z, -y'", "48": "'z, -x-y-z, y'", "5": "'-x-y-z, z, y'", "6": "'x+y+z, -z, -y'", "7": "'-y, x+y+z, -x'", "8": "'y, -x-y-z, x'", "9": "'y, x, -x-y-z'"}, "hash": "5124575757435615787088914746877009490575766629941119008315930715839108126714127518847737106118489172108601665057444641168079113179256551147350019262354945", "id": "MD_5124575757435615787088914"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1002240211566097395984205
|
1002240211566097395984205211181717702067986995806459533605755994358733099613799629195726868579087241661023241531078376671328362572846516989259932868489561
| 2025-04-16T20:56:38
|
DS_r2r8k3fyb6ny_0
| 1
|
VASP
|
DFT-PBE
| null |
[] |
[] | null | null | null | 0.833
| null | null | null | null | null |
CO_1106356822531253556331413
|
1106356822531253556331413596067386079042228976649253089290108795450168154034380717699532592844250543531056693464188924662736276757848258838112318502553683
|
7911174212864965485630571791932094359298679717356676683543859792037646375185790930767457030028137780725751661090446675832209153740557240404724634498918121
|
[
[
6.5193358,
0,
0
],
[
3.259667900000001,
5.645910418601345,
0
],
[
3.259667900000001,
1.8819701395337824,
5.323015390619721
]
] |
[
[
9.779003700000002,
5.645910418601345,
3.992261542964791
],
[
3.2596679,
1.881970139533782,
1.3307538476549303
],
[
0,
0,
0
],
[
6.5193358,
3.763940279067564,
2.6615076953098606
],
[
6.519335800000002,
5.930185621560591,
4.193274466700456
],
[
6.519335800000001,
1.5976949365745363,
1.1297409239192655
],
[
8.395359297428685,
4.847062950314077,
1.1297409239192655
],
[
4.643312302571317,
2.6808176078210506,
4.193274466700456
],
[
8.395359297428685,
2.6808176078210506,
4.193274466700456
],
[
4.643312302571317,
4.847062950314077,
1.1297409239192655
]
] |
[
true,
true,
true
] |
CBi2NaP6
|
Bi2CNaP6
|
A6B2CD
|
[
"Bi",
"C",
"Na",
"P"
] |
[
0.2,
0.1,
0.1,
0.6
] |
[
83,
83,
6,
11,
15,
15,
15,
15,
15,
15
] | 10
| 4
| 0
|
[
0,
0,
0
] |
[
"carolina_materials_151737"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/8278/MD_4685023687855157750258278.json
| null |
{"_cell_formula_units_Z": "1", "_cell_volume": "195.92734631", "_chemical_formula_structural": "NaBi2P6C", "_chemical_formula_sum": "'Na1 Bi2 P6 C1'", "_symmetry_Int_Tables_number": "225", "_symmetry_space_group_name_H-M": "Fm-3m", "formula_pretty": "'Na1Bi2P6C1'", "symmetry_dict": {"1": "'x, y, z'", "10": "'-y, -x, x+y+z'", "11": "'-x, -z, -y'", "12": "'x, z, y'", "13": "'z, -x-y-z, x'", "14": "'-z, x+y+z, -x'", "15": "'x+y+z, -y, -z'", "16": "'-x-y-z, y, z'", "17": "'y, z, x'", "18": "'-y, -z, -x'", "19": "'-x, x+y+z, -z'", "2": "'-x, -y, -z'", "20": "'x, -x-y-z, z'", "21": "'z, y, -x-y-z'", "22": "'-z, -y, x+y+z'", "23": "'x+y+z, -x, -y'", "24": "'-x-y-z, x, y'", "25": "'x, -x-y-z, y'", "26": "'-x, x+y+z, -y'", "27": "'-z, -y, -x'", "28": "'z, y, x'", "29": "'-x-y-z, x, z'", "3": "'-z, -x, x+y+z'", "30": "'x+y+z, -x, -z'", "31": "'-y, -z, x+y+z'", "32": "'y, z, -x-y-z'", "33": "'z, x, y'", "34": "'-z, -x, -y'", "35": "'x+y+z, -z, -x'", "36": "'-x-y-z, z, x'", "37": "'y, -x-y-z, z'", "38": "'-y, x+y+z, -z'", "39": "'-x, -y, x+y+z'", "4": "'z, x, -x-y-z'", "40": "'x, y, -x-y-z'", "41": "'-x-y-z, y, x'", "42": "'x+y+z, -y, -x'", "43": "'-y, -x, -z'", "44": "'y, x, z'", "45": "'x, z, -x-y-z'", "46": "'-x, -z, x+y+z'", "47": "'-z, x+y+z, -y'", "48": "'z, -x-y-z, y'", "5": "'-x-y-z, z, y'", "6": "'x+y+z, -z, -y'", "7": "'-y, x+y+z, -x'", "8": "'y, -x-y-z, x'", "9": "'y, x, -x-y-z'"}, "hash": "4685023687855157750258278745755522004957767339282395640254974433457600338530288280094060618118410910613635009865530699781615571327167070123195873787447849", "id": "MD_4685023687855157750258278"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1002285495154723554909108
|
10022854951547235549091083573071826786332781865961321118612853722058856783132534842471443007035329276852199046351317352505049792233899041088059992608908913
| 2025-04-16T16:10:41
|
DS_r2r8k3fyb6ny_0
| 1
|
VASP
|
DFT-PBE
| null |
[] |
[] | null | null | null | 1.313
| null | null | null | null | null |
CO_1283659712010344411626897
|
12836597120103444116268974001644644539603570129544515599775799250148768456090185085438177049280577153347634895087603394595251732278903239997282045951608132
|
7685107873274864256408276604611046592182038955645672761550456511522173885919725961179372428418114367928687751994007997029242767124541904821706640441325289
|
[
[
6.56609911,
0,
0
],
[
3.2830495550000007,
5.686408633026392,
0
],
[
3.2830495550000007,
1.8954695443421312,
5.361197473347584
]
] |
[
[
0,
0,
0
],
[
9.849148665000001,
5.686408633026392,
4.020898105010688
],
[
3.2830495550000007,
1.8954695443421308,
1.340299368336896
],
[
1.6415247775000004,
0.9477347721710656,
2.680598736673792
],
[
4.924574332500001,
0.9477347721710656,
2.680598736673792
],
[
4.924574332500001,
2.843204316513196,
0
],
[
1.6415247775000004,
2.843204316513196,
0
],
[
3.2830495550000007,
3.7909390886842615,
2.680598736673792
],
[
3.283049555,
0,
0
],
[
6.5660991100000015,
3.7909390886842615,
2.680598736673792
]
] |
[
true,
true,
true
] |
AsMo2Ru6Sc
|
AsMo2Ru6Sc
|
A6B2CD
|
[
"As",
"Mo",
"Ru",
"Sc"
] |
[
0.1,
0.2,
0.6,
0.1
] |
[
33,
42,
42,
44,
44,
44,
44,
44,
44,
21
] | 10
| 4
| 0
|
[
0,
0,
0
] |
[
"carolina_materials_133589"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/7018/MD_9109140754876457545557018.json
| null |
{"_cell_formula_units_Z": "1", "_cell_volume": "200.17383244", "_chemical_formula_structural": "ScMo2AsRu6", "_chemical_formula_sum": "'Sc1 Mo2 As1 Ru6'", "_symmetry_Int_Tables_number": "225", "_symmetry_space_group_name_H-M": "Fm-3m", "formula_pretty": "'Sc1Mo2As1Ru6'", "symmetry_dict": {"1": "'x, y, z'", "10": "'-y, -x, x+y+z'", "11": "'-x, -z, -y'", "12": "'x, z, y'", "13": "'z, -x-y-z, x'", "14": "'-z, x+y+z, -x'", "15": "'x+y+z, -y, -z'", "16": "'-x-y-z, y, z'", "17": "'y, z, x'", "18": "'-y, -z, -x'", "19": "'-x, x+y+z, -z'", "2": "'-x, -y, -z'", "20": "'x, -x-y-z, z'", "21": "'z, y, -x-y-z'", "22": "'-z, -y, x+y+z'", "23": "'x+y+z, -x, -y'", "24": "'-x-y-z, x, y'", "25": "'x, -x-y-z, y'", "26": "'-x, x+y+z, -y'", "27": "'-z, -y, -x'", "28": "'z, y, x'", "29": "'-x-y-z, x, z'", "3": "'-z, -x, x+y+z'", "30": "'x+y+z, -x, -z'", "31": "'-y, -z, x+y+z'", "32": "'y, z, -x-y-z'", "33": "'z, x, y'", "34": "'-z, -x, -y'", "35": "'x+y+z, -z, -x'", "36": "'-x-y-z, z, x'", "37": "'y, -x-y-z, z'", "38": "'-y, x+y+z, -z'", "39": "'-x, -y, x+y+z'", "4": "'z, x, -x-y-z'", "40": "'x, y, -x-y-z'", "41": "'-x-y-z, y, x'", "42": "'x+y+z, -y, -x'", "43": "'-y, -x, -z'", "44": "'y, x, z'", "45": "'x, z, -x-y-z'", "46": "'-x, -z, x+y+z'", "47": "'-z, x+y+z, -y'", "48": "'z, -x-y-z, y'", "5": "'-x-y-z, z, y'", "6": "'x+y+z, -z, -y'", "7": "'-y, x+y+z, -x'", "8": "'y, -x-y-z, x'", "9": "'y, x, -x-y-z'"}, "hash": "910914075487645754555701834564625254076808987430112951718703906373520781292661975257810414905463617546493662985061368912467874763954400300479821685444692", "id": "MD_9109140754876457545557018"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1002214086664733387550187
|
10022140866647333875501875137553067054270280273377413784662196585060477609024320282794532031999755723042728595049767746367814268629182012118567606433736582
| 2025-04-16T16:54:28
|
DS_r2r8k3fyb6ny_0
| 1
|
VASP
|
DFT-PBE
| null |
[] |
[] | null | null | null | -0.156
| null | null | null | null | null |
CO_1644746760512435376758288
|
1644746760512435376758288407260545153228606465047076609832555957809375277849016975126401399963306917278630980109214750847360403647795506836684636292105645
|
5220119323000215944428082437588346787684805094070125049637616127183022849183878685467606593874064900773596692870433408362487759884703820556094875815331945
|
[
[
7.69011748,
0,
0
],
[
3.8450587400000007,
6.659837095766768,
0
],
[
3.8450587400000007,
2.2199456985889237,
6.27895462935254
]
] |
[
[
7.6901174800000005,
6.412510814339106,
4.534329881251252
],
[
7.69011748,
2.4672719800165854,
1.7446247481012875
],
[
9.398456007260105,
5.426201105758476,
1.7446247481012875
],
[
5.981778952739895,
3.453581688597216,
4.534329881251252
],
[
9.398456007260105,
3.453581688597216,
4.534329881251252
],
[
5.981778952739895,
5.426201105758476,
1.7446247481012875
],
[
0,
0,
0
],
[
11.535176220000002,
6.659837095766769,
4.7092159720144044
],
[
3.8450587400000003,
2.2199456985889228,
1.569738657338135
],
[
7.6901174800000005,
4.4398913971778455,
3.13947731467627
]
] |
[
true,
true,
true
] |
Br6ClI2V
|
Br6ClI2V
|
A6B2CD
|
[
"Br",
"Cl",
"I",
"V"
] |
[
0.6,
0.1,
0.2,
0.1
] |
[
35,
35,
35,
35,
35,
35,
17,
53,
53,
23
] | 10
| 4
| 0
|
[
0,
0,
0
] |
[
"carolina_materials_209300"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/3995/MD_2340012660756185162133995.json
| null |
{"_cell_formula_units_Z": "1", "_cell_volume": "321.57622021", "_chemical_formula_structural": "VI2Br6Cl", "_chemical_formula_sum": "'V1 I2 Br6 Cl1'", "_symmetry_Int_Tables_number": "225", "_symmetry_space_group_name_H-M": "Fm-3m", "formula_pretty": "'V1I2Br6Cl1'", "symmetry_dict": {"1": "'x, y, z'", "10": "'-y, -x, x+y+z'", "11": "'-x, -z, -y'", "12": "'x, z, y'", "13": "'z, -x-y-z, x'", "14": "'-z, x+y+z, -x'", "15": "'x+y+z, -y, -z'", "16": "'-x-y-z, y, z'", "17": "'y, z, x'", "18": "'-y, -z, -x'", "19": "'-x, x+y+z, -z'", "2": "'-x, -y, -z'", "20": "'x, -x-y-z, z'", "21": "'z, y, -x-y-z'", "22": "'-z, -y, x+y+z'", "23": "'x+y+z, -x, -y'", "24": "'-x-y-z, x, y'", "25": "'x, -x-y-z, y'", "26": "'-x, x+y+z, -y'", "27": "'-z, -y, -x'", "28": "'z, y, x'", "29": "'-x-y-z, x, z'", "3": "'-z, -x, x+y+z'", "30": "'x+y+z, -x, -z'", "31": "'-y, -z, x+y+z'", "32": "'y, z, -x-y-z'", "33": "'z, x, y'", "34": "'-z, -x, -y'", "35": "'x+y+z, -z, -x'", "36": "'-x-y-z, z, x'", "37": "'y, -x-y-z, z'", "38": "'-y, x+y+z, -z'", "39": "'-x, -y, x+y+z'", "4": "'z, x, -x-y-z'", "40": "'x, y, -x-y-z'", "41": "'-x-y-z, y, x'", "42": "'x+y+z, -y, -x'", "43": "'-y, -x, -z'", "44": "'y, x, z'", "45": "'x, z, -x-y-z'", "46": "'-x, -z, x+y+z'", "47": "'-z, x+y+z, -y'", "48": "'z, -x-y-z, y'", "5": "'-x-y-z, z, y'", "6": "'x+y+z, -z, -y'", "7": "'-y, x+y+z, -x'", "8": "'y, -x-y-z, x'", "9": "'y, x, -x-y-z'"}, "hash": "2340012660756185162133995215242916807899047972490665167311935469185459070690314443792154666641438560642532910835844795370519279778038755760128316103908242", "id": "MD_2340012660756185162133995"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1002258345927102732902425
|
10022583459271027329024256255276124757950955593429687624763046353349696138811048149894083382026115687220612535385540315374626168888440969956319620137820909
| 2025-04-16T19:57:32
|
DS_r2r8k3fyb6ny_0
| 1
|
VASP
|
DFT-PBE
| null |
[] |
[] | null | null | null | -2.984
| null | null | null | null | null |
CO_3962618482718829687955578
|
3962618482718829687955578024569330798118209013719653164122267469955978772992040047101840606971593136559797216134551338172949944396297589400352080116110377
|
3577052634721412255460281076133170031483252875357977433760283461640916786132415512875448006659984570003624020657904518166080683340601996164227700410783224
|
[
[
8.61745634,
0,
0
],
[
0,
8.61745634,
0
],
[
0,
0,
8.61745634
]
] |
[
[
6.463092255,
2.154364085,
6.463092255
],
[
6.463092255,
6.463092255,
2.154364085
],
[
2.154364085,
2.154364085,
2.154364085
],
[
2.154364085,
6.463092255,
6.463092255
],
[
0,
0,
0
],
[
0,
4.30872817,
4.30872817
],
[
4.30872817,
0,
4.30872817
],
[
4.30872817,
4.30872817,
0
],
[
4.538780818547401,
2.154364085,
6.463092255
],
[
6.463092255,
4.0786755214526,
6.463092255
],
[
8.3874036914526,
2.154364085,
6.463092255
],
[
6.463092255,
0.23005264854740082,
6.463092255
],
[
6.463092255,
2.154364085,
8.3874036914526
],
[
6.463092255,
2.154364085,
4.538780818547401
],
[
4.538780818547401,
6.463092255,
2.154364085
],
[
6.463092255,
8.3874036914526,
2.154364085
],
[
8.3874036914526,
6.463092255,
2.154364085
],
[
6.463092255,
4.538780818547401,
2.154364085
],
[
6.463092255,
6.463092255,
4.0786755214526
],
[
6.463092255,
6.463092255,
0.23005264854740082
],
[
0.23005264854740082,
2.154364085,
2.154364085
],
[
2.154364085,
4.0786755214526,
2.154364085
],
[
4.0786755214526,
2.154364085,
2.154364085
],
[
2.154364085,
0.23005264854740082,
2.154364085
],
[
2.154364085,
2.154364085,
4.0786755214526
],
[
2.154364085,
2.154364085,
0.23005264854740082
],
[
0.23005264854740082,
6.463092255,
6.463092255
],
[
2.154364085,
8.3874036914526,
6.463092255
],
[
4.0786755214526,
6.463092255,
6.463092255
],
[
2.154364085,
4.538780818547401,
6.463092255
],
[
2.154364085,
6.463092255,
8.3874036914526
],
[
2.154364085,
6.463092255,
4.538780818547401
]
] |
[
true,
true,
true
] |
F24Nb4Te4
|
F6NbTe
|
A6BC
|
[
"F",
"Nb",
"Te"
] |
[
0.75,
0.125,
0.125
] |
[
41,
41,
41,
41,
52,
52,
52,
52,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 32
| 3
| 0
|
[
0,
0,
0
] |
[
"carolina_materials_16515"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/8651/MD_8551313621087183748848651.json
| null |
{"_cell_formula_units_Z": "4", "_cell_volume": "639.93707991", "_chemical_formula_structural": "NbTeF6", "_chemical_formula_sum": "'Nb4 Te4 F24'", "_symmetry_Int_Tables_number": "216", "_symmetry_space_group_name_H-M": "F-43m", "formula_pretty": "'Nb4Te4F24'", "symmetry_dict": {"1": "'x, y, z'", "10": "'-z, y, -x'", "11": "'z, -x, -y'", "12": "'-z, -y, x'", "13": "'-z, x, -y'", "14": "'z, y, x'", "15": "'-z, -x, y'", "16": "'z, -y, -x'", "17": "'y, z, x'", "18": "'-x, -z, y'", "19": "'-y, z, -x'", "2": "'y, -x, -z'", "20": "'x, -z, -y'", "21": "'-y, -z, x'", "22": "'x, z, y'", "23": "'y, -z, -x'", "24": "'-x, z, -y'", "25": "'x+1/2, y+1/2, z'", "26": "'y+1/2, -x+1/2, -z'", "27": "'-x+1/2, -y+1/2, z'", "28": "'-y+1/2, x+1/2, -z'", "29": "'x+1/2, -y+1/2, -z'", "3": "'-x, -y, z'", "30": "'y+1/2, x+1/2, z'", "31": "'-x+1/2, y+1/2, -z'", "32": "'-y+1/2, -x+1/2, z'", "33": "'z+1/2, x+1/2, y'", "34": "'-z+1/2, y+1/2, -x'", "35": "'z+1/2, -x+1/2, -y'", "36": "'-z+1/2, -y+1/2, x'", "37": "'-z+1/2, x+1/2, -y'", "38": "'z+1/2, y+1/2, x'", "39": "'-z+1/2, -x+1/2, y'", "4": "'-y, x, -z'", "40": "'z+1/2, -y+1/2, -x'", "41": "'y+1/2, z+1/2, x'", "42": "'-x+1/2, -z+1/2, y'", "43": "'-y+1/2, z+1/2, -x'", "44": "'x+1/2, -z+1/2, -y'", "45": "'-y+1/2, -z+1/2, x'", "46": "'x+1/2, z+1/2, y'", "47": "'y+1/2, -z+1/2, -x'", "48": "'-x+1/2, z+1/2, -y'", "49": "'x+1/2, y, z+1/2'", "5": "'x, -y, -z'", "50": "'y+1/2, -x, -z+1/2'", "51": "'-x+1/2, -y, z+1/2'", "52": "'-y+1/2, x, -z+1/2'", "53": "'x+1/2, -y, -z+1/2'", "54": "'y+1/2, x, z+1/2'", "55": "'-x+1/2, y, -z+1/2'", "56": "'-y+1/2, -x, z+1/2'", "57": "'z+1/2, x, y+1/2'", "58": "'-z+1/2, y, -x+1/2'", "59": "'z+1/2, -x, -y+1/2'", "6": "'y, x, z'", "60": "'-z+1/2, -y, x+1/2'", "61": "'-z+1/2, x, -y+1/2'", "62": "'z+1/2, y, x+1/2'", "63": "'-z+1/2, -x, y+1/2'", "64": "'z+1/2, -y, -x+1/2'", "65": "'y+1/2, z, x+1/2'", "66": "'-x+1/2, -z, y+1/2'", "67": "'-y+1/2, z, -x+1/2'", "68": "'x+1/2, -z, -y+1/2'", "69": "'-y+1/2, -z, x+1/2'", "7": "'-x, y, -z'", "70": "'x+1/2, z, y+1/2'", "71": "'y+1/2, -z, -x+1/2'", "72": "'-x+1/2, z, -y+1/2'", "73": "'x, y+1/2, z+1/2'", "74": "'y, -x+1/2, -z+1/2'", "75": "'-x, -y+1/2, z+1/2'", "76": "'-y, x+1/2, -z+1/2'", "77": "'x, -y+1/2, -z+1/2'", "78": "'y, x+1/2, z+1/2'", "79": "'-x, y+1/2, -z+1/2'", "8": "'-y, -x, z'", "80": "'-y, -x+1/2, z+1/2'", "81": "'z, x+1/2, y+1/2'", "82": "'-z, y+1/2, -x+1/2'", "83": "'z, -x+1/2, -y+1/2'", "84": "'-z, -y+1/2, x+1/2'", "85": "'-z, x+1/2, -y+1/2'", "86": "'z, y+1/2, x+1/2'", "87": "'-z, -x+1/2, y+1/2'", "88": "'z, -y+1/2, -x+1/2'", "89": "'y, z+1/2, x+1/2'", "9": "'z, x, y'", "90": "'-x, -z+1/2, y+1/2'", "91": "'-y, z+1/2, -x+1/2'", "92": "'x, -z+1/2, -y+1/2'", "93": "'-y, -z+1/2, x+1/2'", "94": "'x, z+1/2, y+1/2'", "95": "'y, -z+1/2, -x+1/2'", "96": "'-x, z+1/2, -y+1/2'"}, "hash": "8551313621087183748848651597668248936752478847273789883002546546164072188159503778769001929424295075741989356153240132343428178962637127011116817495187195", "id": "MD_8551313621087183748848651"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1002221322024885304208275
|
10022213220248853042082756198871482839453771152834344736386588605829765017672402858771468863856661818481962967295205351389919673429047542981936182422480440
| 2025-04-16T16:05:18
|
DS_r2r8k3fyb6ny_0
| 1
|
VASP
|
DFT-PBE
| null |
[] |
[] | null | null | null | 0.205
| null | null | null | null | null |
CO_1019241098531832637643642
|
10192410985318326376436424054121640096472653468951399291842673209317739143455902546087620060104479888244340310975954821485555670072152104551351501301625551
|
8260717877983436541757902009603624410643223218872502070946006213018789771019777541007705810527922874108459254835112341635100086012651386061439579610585394
|
[
[
6.67090024,
0,
0
],
[
3.335450120000001,
5.777169073951708,
0
],
[
3.335450120000001,
1.9257230246505699,
5.446767237669946
]
] |
[
[
10.00635036,
5.7771690739517085,
4.08507542825246
],
[
3.3354501200000004,
1.9257230246505694,
1.3616918094174866
],
[
6.670900240000001,
3.851446049301139,
2.723383618834973
],
[
0,
0,
0
],
[
1.6677250600000004,
0.9628615123252849,
2.723383618834973
],
[
5.00317518,
0.9628615123252849,
2.723383618834973
],
[
5.00317518,
2.888584536975854,
0
],
[
1.6677250600000004,
2.888584536975854,
0
],
[
3.335450120000001,
3.851446049301139,
2.723383618834973
],
[
3.33545012,
0,
0
]
] |
[
true,
true,
true
] |
Au2HfHgLi6
|
Au2HfHgLi6
|
A6B2CD
|
[
"Au",
"Hf",
"Hg",
"Li"
] |
[
0.2,
0.1,
0.1,
0.6
] |
[
79,
79,
72,
80,
3,
3,
3,
3,
3,
3
] | 10
| 4
| 0
|
[
0,
0,
0
] |
[
"carolina_materials_178706"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/0779/MD_1803324914416457547370779.json
| null |
{"_cell_formula_units_Z": "1", "_cell_volume": "209.91251923", "_chemical_formula_structural": "Li6HfHgAu2", "_chemical_formula_sum": "'Li6 Hf1 Hg1 Au2'", "_symmetry_Int_Tables_number": "225", "_symmetry_space_group_name_H-M": "Fm-3m", "formula_pretty": "'Li6Hf1Hg1Au2'", "symmetry_dict": {"1": "'x, y, z'", "10": "'-y, -x, x+y+z'", "11": "'-x, -z, -y'", "12": "'x, z, y'", "13": "'z, -x-y-z, x'", "14": "'-z, x+y+z, -x'", "15": "'x+y+z, -y, -z'", "16": "'-x-y-z, y, z'", "17": "'y, z, x'", "18": "'-y, -z, -x'", "19": "'-x, x+y+z, -z'", "2": "'-x, -y, -z'", "20": "'x, -x-y-z, z'", "21": "'z, y, -x-y-z'", "22": "'-z, -y, x+y+z'", "23": "'x+y+z, -x, -y'", "24": "'-x-y-z, x, y'", "25": "'x, -x-y-z, y'", "26": "'-x, x+y+z, -y'", "27": "'-z, -y, -x'", "28": "'z, y, x'", "29": "'-x-y-z, x, z'", "3": "'-z, -x, x+y+z'", "30": "'x+y+z, -x, -z'", "31": "'-y, -z, x+y+z'", "32": "'y, z, -x-y-z'", "33": "'z, x, y'", "34": "'-z, -x, -y'", "35": "'x+y+z, -z, -x'", "36": "'-x-y-z, z, x'", "37": "'y, -x-y-z, z'", "38": "'-y, x+y+z, -z'", "39": "'-x, -y, x+y+z'", "4": "'z, x, -x-y-z'", "40": "'x, y, -x-y-z'", "41": "'-x-y-z, y, x'", "42": "'x+y+z, -y, -x'", "43": "'-y, -x, -z'", "44": "'y, x, z'", "45": "'x, z, -x-y-z'", "46": "'-x, -z, x+y+z'", "47": "'-z, x+y+z, -y'", "48": "'z, -x-y-z, y'", "5": "'-x-y-z, z, y'", "6": "'x+y+z, -z, -y'", "7": "'-y, x+y+z, -x'", "8": "'y, -x-y-z, x'", "9": "'y, x, -x-y-z'"}, "hash": "1803324914416457547370779036879499091504032809863182175120021537126341010531872231535647008489377879031860984889864710541217904440779968717147132119107841", "id": "MD_1803324914416457547370779"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1002215370209221526367027
|
10022153702092215263670279297260988652952486551013240443067609362309105590470159870660469583029470563430106234363500578005539275969587902226048413658200765
| 2025-04-17T18:48:22
|
DS_r2r8k3fyb6ny_0
| 1
|
VASP
|
DFT-PBE
| null |
[] |
[] | null | null | null | 0.631
| null | null | null | null | null |
CO_7193376511134633258417879
|
7193376511134633258417879132695104885045476945053270018313902346989202257752181636027925002513028839777233365828613500945042599056604109538032211541126918
|
10353115108586707925669142495703914111122540432395935050841786127063300576839442950107175978921956868407441680539674600202113535258067544797593888251166436
|
[
[
7.75786329,
0,
0
],
[
3.878931645000001,
6.718506688226722,
0
],
[
3.878931645000001,
2.239502229408908,
6.334268851589719
]
] |
[
[
0,
0,
0
],
[
1.9394658225000005,
1.119751114704454,
3.1671344257948597
],
[
5.8183974675000005,
1.119751114704454,
3.1671344257948597
],
[
5.8183974675000005,
3.359253344113361,
0
],
[
1.9394658225000005,
3.359253344113361,
0
],
[
3.878931645000001,
4.4790044588178155,
3.1671344257948597
],
[
3.878931645,
0,
0
],
[
11.636794935000003,
6.718506688226723,
4.75070163869229
],
[
3.8789316450000006,
2.2395022294089078,
1.5835672128974299
],
[
7.757863290000001,
4.4790044588178155,
3.1671344257948597
]
] |
[
true,
true,
true
] |
BeI6Mo2Y
|
BeI6Mo2Y
|
A6B2CD
|
[
"Be",
"I",
"Mo",
"Y"
] |
[
0.1,
0.6,
0.2,
0.1
] |
[
4,
53,
53,
53,
53,
53,
53,
42,
42,
39
] | 10
| 4
| 0
|
[
0,
0,
0
] |
[
"carolina_materials_20380"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/7952/MD_1226748851941965806347952.json
| null |
{"_cell_formula_units_Z": "1", "_cell_volume": "330.15005068", "_chemical_formula_structural": "YBe(MoI3)2", "_chemical_formula_sum": "'Y1 Be1 Mo2 I6'", "_symmetry_Int_Tables_number": "225", "_symmetry_space_group_name_H-M": "Fm-3m", "formula_pretty": "'Y1Be1Mo2I6'", "symmetry_dict": {"1": "'x, y, z'", "10": "'-y, -x, x+y+z'", "11": "'-x, -z, -y'", "12": "'x, z, y'", "13": "'z, -x-y-z, x'", "14": "'-z, x+y+z, -x'", "15": "'x+y+z, -y, -z'", "16": "'-x-y-z, y, z'", "17": "'y, z, x'", "18": "'-y, -z, -x'", "19": "'-x, x+y+z, -z'", "2": "'-x, -y, -z'", "20": "'x, -x-y-z, z'", "21": "'z, y, -x-y-z'", "22": "'-z, -y, x+y+z'", "23": "'x+y+z, -x, -y'", "24": "'-x-y-z, x, y'", "25": "'x, -x-y-z, y'", "26": "'-x, x+y+z, -y'", "27": "'-z, -y, -x'", "28": "'z, y, x'", "29": "'-x-y-z, x, z'", "3": "'-z, -x, x+y+z'", "30": "'x+y+z, -x, -z'", "31": "'-y, -z, x+y+z'", "32": "'y, z, -x-y-z'", "33": "'z, x, y'", "34": "'-z, -x, -y'", "35": "'x+y+z, -z, -x'", "36": "'-x-y-z, z, x'", "37": "'y, -x-y-z, z'", "38": "'-y, x+y+z, -z'", "39": "'-x, -y, x+y+z'", "4": "'z, x, -x-y-z'", "40": "'x, y, -x-y-z'", "41": "'-x-y-z, y, x'", "42": "'x+y+z, -y, -x'", "43": "'-y, -x, -z'", "44": "'y, x, z'", "45": "'x, z, -x-y-z'", "46": "'-x, -z, x+y+z'", "47": "'-z, x+y+z, -y'", "48": "'z, -x-y-z, y'", "5": "'-x-y-z, z, y'", "6": "'x+y+z, -z, -y'", "7": "'-y, x+y+z, -x'", "8": "'y, -x-y-z, x'", "9": "'y, x, -x-y-z'"}, "hash": "12267488519419658063479525960371666520727331883756890313801797508013880978755665745760194533478022584103873792943969184301357955322213010556122292459375983", "id": "MD_1226748851941965806347952"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1002280250205910552018097
|
10022802502059105520180977124915885928959290366875541929244111568500312977811931735483769179806662312143033853826210190803338999548212510274126886825418849
| 2025-04-16T20:35:09
|
DS_r2r8k3fyb6ny_0
| 1
|
VASP
|
DFT-PBE
| null |
[] |
[] | null | null | null | 0.599
| null | null | null | null | null |
CO_6624800879630796677841351
|
662480087963079667784135122420232162751270774818941438483815768911194967963822339577765974729876927020249016052590624741661402989744511248278765252878840
|
11796048084481896705102369385172758544571911617069785745205470449497464103948334116354208833903583508144604633976134982164134059413071588786845562357993116
|
[
[
6.72066827,
0,
0
],
[
3.360334135000001,
5.820269452228014,
0
],
[
3.360334135000001,
1.9400898174093386,
5.487402664004454
]
] |
[
[
0,
0,
0
],
[
10.081002405000001,
5.820269452228014,
4.11555199800334
],
[
3.3603341350000004,
1.9400898174093382,
1.3718506660011136
],
[
1.6801670675000004,
0.9700449087046693,
2.743701332002227
],
[
5.040501202500001,
0.9700449087046693,
2.743701332002227
],
[
5.040501202500001,
2.910134726114007,
0
],
[
1.6801670675000004,
2.910134726114007,
0
],
[
3.360334135000001,
3.8801796348186763,
2.743701332002227
],
[
3.360334135,
0,
0
],
[
6.720668270000001,
3.8801796348186763,
2.743701332002227
]
] |
[
true,
true,
true
] |
AgPt2S6Zn
|
AgPt2S6Zn
|
A6B2CD
|
[
"Ag",
"Pt",
"S",
"Zn"
] |
[
0.1,
0.2,
0.6,
0.1
] |
[
47,
78,
78,
16,
16,
16,
16,
16,
16,
30
] | 10
| 4
| 0
|
[
0,
0,
0
] |
[
"carolina_materials_15662"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/2977/MD_1010178859497720100702977.json
| null |
{"_cell_formula_units_Z": "1", "_cell_volume": "214.64579256", "_chemical_formula_structural": "ZnAg(PtS3)2", "_chemical_formula_sum": "'Zn1 Ag1 Pt2 S6'", "_symmetry_Int_Tables_number": "225", "_symmetry_space_group_name_H-M": "Fm-3m", "formula_pretty": "'Zn1Ag1Pt2S6'", "symmetry_dict": {"1": "'x, y, z'", "10": "'-y, -x, x+y+z'", "11": "'-x, -z, -y'", "12": "'x, z, y'", "13": "'z, -x-y-z, x'", "14": "'-z, x+y+z, -x'", "15": "'x+y+z, -y, -z'", "16": "'-x-y-z, y, z'", "17": "'y, z, x'", "18": "'-y, -z, -x'", "19": "'-x, x+y+z, -z'", "2": "'-x, -y, -z'", "20": "'x, -x-y-z, z'", "21": "'z, y, -x-y-z'", "22": "'-z, -y, x+y+z'", "23": "'x+y+z, -x, -y'", "24": "'-x-y-z, x, y'", "25": "'x, -x-y-z, y'", "26": "'-x, x+y+z, -y'", "27": "'-z, -y, -x'", "28": "'z, y, x'", "29": "'-x-y-z, x, z'", "3": "'-z, -x, x+y+z'", "30": "'x+y+z, -x, -z'", "31": "'-y, -z, x+y+z'", "32": "'y, z, -x-y-z'", "33": "'z, x, y'", "34": "'-z, -x, -y'", "35": "'x+y+z, -z, -x'", "36": "'-x-y-z, z, x'", "37": "'y, -x-y-z, z'", "38": "'-y, x+y+z, -z'", "39": "'-x, -y, x+y+z'", "4": "'z, x, -x-y-z'", "40": "'x, y, -x-y-z'", "41": "'-x-y-z, y, x'", "42": "'x+y+z, -y, -x'", "43": "'-y, -x, -z'", "44": "'y, x, z'", "45": "'x, z, -x-y-z'", "46": "'-x, -z, x+y+z'", "47": "'-z, x+y+z, -y'", "48": "'z, -x-y-z, y'", "5": "'-x-y-z, z, y'", "6": "'x+y+z, -z, -y'", "7": "'-y, x+y+z, -x'", "8": "'y, -x-y-z, x'", "9": "'y, x, -x-y-z'"}, "hash": "10101788594977201007029778322897835846106556938902791922876083431019345514938256431181908885583354019058433824954916938915429770936661363398016200192066096", "id": "MD_1010178859497720100702977"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1002271802643143888419130
|
10022718026431438884191302109353404003225222729801379370396268845468565078288030714265928250568739941402084635087580717597220588330071931184851782711280986
| 2025-04-16T16:26:57
|
DS_r2r8k3fyb6ny_0
| 1
|
VASP
|
DFT-PBE
| null |
[] |
[] | null | null | null | 0.186
| null | null | null | null | null |
CO_8998091539426952725006663
|
899809153942695272500666369943250292874037965814476595859944240153532994002648334300485143586651881246583701682486270360286356850802742345524604171251303
|
3684052220497351363294769680796125856643048215056885993491063207819812892936322265925117437335660828304369321121429556343497751950538904714916322370173635
|
[
[
6.61026284,
0,
0
],
[
3.305131420000001,
5.724655545132269,
0
],
[
3.305131420000001,
1.9082185150440902,
5.397257007893599
]
] |
[
[
1.6525657100000004,
0.9541092575220451,
2.6986285039467997
],
[
4.957697130000001,
0.9541092575220451,
2.6986285039467997
],
[
4.957697130000001,
2.8623277725661347,
0
],
[
1.6525657100000004,
2.8623277725661347,
0
],
[
3.305131420000001,
3.8164370300881796,
2.6986285039467997
],
[
3.30513142,
0,
0
],
[
6.610262840000001,
3.8164370300881796,
2.6986285039467997
],
[
0,
0,
0
],
[
9.915394260000001,
5.72465554513227,
4.047942755920199
],
[
3.3051314200000004,
1.9082185150440898,
1.3493142519733998
]
] |
[
true,
true,
true
] |
Al6FeNaRh2
|
Al6FeNaRh2
|
A6B2CD
|
[
"Al",
"Fe",
"Na",
"Rh"
] |
[
0.6,
0.1,
0.1,
0.2
] |
[
13,
13,
13,
13,
13,
13,
26,
11,
45,
45
] | 10
| 4
| 0
|
[
0,
0,
0
] |
[
"carolina_materials_6592"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/3164/MD_2075423307262729308333164.json
| null |
{"_cell_formula_units_Z": "1", "_cell_volume": "204.24018151", "_chemical_formula_structural": "NaAl6FeRh2", "_chemical_formula_sum": "'Na1 Al6 Fe1 Rh2'", "_symmetry_Int_Tables_number": "225", "_symmetry_space_group_name_H-M": "Fm-3m", "formula_pretty": "'Na1Al6Fe1Rh2'", "symmetry_dict": {"1": "'x, y, z'", "10": "'-y, -x, x+y+z'", "11": "'-x, -z, -y'", "12": "'x, z, y'", "13": "'z, -x-y-z, x'", "14": "'-z, x+y+z, -x'", "15": "'x+y+z, -y, -z'", "16": "'-x-y-z, y, z'", "17": "'y, z, x'", "18": "'-y, -z, -x'", "19": "'-x, x+y+z, -z'", "2": "'-x, -y, -z'", "20": "'x, -x-y-z, z'", "21": "'z, y, -x-y-z'", "22": "'-z, -y, x+y+z'", "23": "'x+y+z, -x, -y'", "24": "'-x-y-z, x, y'", "25": "'x, -x-y-z, y'", "26": "'-x, x+y+z, -y'", "27": "'-z, -y, -x'", "28": "'z, y, x'", "29": "'-x-y-z, x, z'", "3": "'-z, -x, x+y+z'", "30": "'x+y+z, -x, -z'", "31": "'-y, -z, x+y+z'", "32": "'y, z, -x-y-z'", "33": "'z, x, y'", "34": "'-z, -x, -y'", "35": "'x+y+z, -z, -x'", "36": "'-x-y-z, z, x'", "37": "'y, -x-y-z, z'", "38": "'-y, x+y+z, -z'", "39": "'-x, -y, x+y+z'", "4": "'z, x, -x-y-z'", "40": "'x, y, -x-y-z'", "41": "'-x-y-z, y, x'", "42": "'x+y+z, -y, -x'", "43": "'-y, -x, -z'", "44": "'y, x, z'", "45": "'x, z, -x-y-z'", "46": "'-x, -z, x+y+z'", "47": "'-z, x+y+z, -y'", "48": "'z, -x-y-z, y'", "5": "'-x-y-z, z, y'", "6": "'x+y+z, -z, -y'", "7": "'-y, x+y+z, -x'", "8": "'y, -x-y-z, x'", "9": "'y, x, -x-y-z'"}, "hash": "2075423307262729308333164045536451844292793899556567216808538032912357101734408012058404478020146587804816118562112019144609751670636282742837775272949801", "id": "MD_2075423307262729308333164"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1002276895268658081380839
|
10022768952686580813808396969905856785028291522248624483745075572100785752985013535275557700712559031810211152368026932887102811565061184357841538676487534
| 2025-04-16T21:21:56
|
DS_r2r8k3fyb6ny_0
| 1
|
VASP
|
DFT-PBE
| null |
[] |
[] | null | null | null | 1.377
| null | null | null | null | null |
CO_1099517393881442559196905
|
10995173938814425591969050907209195697146701895234244146948714148313032122619818731097496971051864787043667271440016726651903037295739613196552756207272839
|
7646132291341691404846008396147202907753369507256077904107347772070722129334136289619809408158880300239523393286982465484837296671470252467519838935642571
|
[
[
6.36408076,
0,
0
],
[
3.182040380000001,
5.511455609895776,
0
],
[
3.182040380000001,
1.8371518699652594,
5.196250181287923
]
] |
[
[
0,
0,
0
],
[
1.5910201900000005,
0.9185759349826297,
2.5981250906439617
],
[
4.77306057,
0.9185759349826297,
2.5981250906439617
],
[
4.77306057,
2.755727804947888,
0
],
[
1.5910201900000005,
2.755727804947888,
0
],
[
3.182040380000001,
3.674303739930518,
2.5981250906439617
],
[
3.18204038,
0,
0
],
[
6.36408076,
3.674303739930518,
2.5981250906439617
],
[
9.546121140000002,
5.511455609895776,
3.8971876359659428
],
[
3.18204038,
1.837151869965259,
1.2990625453219808
]
] |
[
true,
true,
true
] |
MnMo6SnV2
|
MnMo6SnV2
|
A6B2CD
|
[
"Mn",
"Mo",
"Sn",
"V"
] |
[
0.1,
0.6,
0.1,
0.2
] |
[
25,
42,
42,
42,
42,
42,
42,
50,
23,
23
] | 10
| 4
| 0
|
[
0,
0,
0
] |
[
"carolina_materials_117243"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/6509/MD_1300662016256842233436509.json
| null |
{"_cell_formula_units_Z": "1", "_cell_volume": "182.26028647", "_chemical_formula_structural": "MnV2SnMo6", "_chemical_formula_sum": "'Mn1 V2 Sn1 Mo6'", "_symmetry_Int_Tables_number": "225", "_symmetry_space_group_name_H-M": "Fm-3m", "formula_pretty": "'Mn1V2Sn1Mo6'", "symmetry_dict": {"1": "'x, y, z'", "10": "'-y, -x, x+y+z'", "11": "'-x, -z, -y'", "12": "'x, z, y'", "13": "'z, -x-y-z, x'", "14": "'-z, x+y+z, -x'", "15": "'x+y+z, -y, -z'", "16": "'-x-y-z, y, z'", "17": "'y, z, x'", "18": "'-y, -z, -x'", "19": "'-x, x+y+z, -z'", "2": "'-x, -y, -z'", "20": "'x, -x-y-z, z'", "21": "'z, y, -x-y-z'", "22": "'-z, -y, x+y+z'", "23": "'x+y+z, -x, -y'", "24": "'-x-y-z, x, y'", "25": "'x, -x-y-z, y'", "26": "'-x, x+y+z, -y'", "27": "'-z, -y, -x'", "28": "'z, y, x'", "29": "'-x-y-z, x, z'", "3": "'-z, -x, x+y+z'", "30": "'x+y+z, -x, -z'", "31": "'-y, -z, x+y+z'", "32": "'y, z, -x-y-z'", "33": "'z, x, y'", "34": "'-z, -x, -y'", "35": "'x+y+z, -z, -x'", "36": "'-x-y-z, z, x'", "37": "'y, -x-y-z, z'", "38": "'-y, x+y+z, -z'", "39": "'-x, -y, x+y+z'", "4": "'z, x, -x-y-z'", "40": "'x, y, -x-y-z'", "41": "'-x-y-z, y, x'", "42": "'x+y+z, -y, -x'", "43": "'-y, -x, -z'", "44": "'y, x, z'", "45": "'x, z, -x-y-z'", "46": "'-x, -z, x+y+z'", "47": "'-z, x+y+z, -y'", "48": "'z, -x-y-z, y'", "5": "'-x-y-z, z, y'", "6": "'x+y+z, -z, -y'", "7": "'-y, x+y+z, -x'", "8": "'y, -x-y-z, x'", "9": "'y, x, -x-y-z'"}, "hash": "13006620162568422334365095822801990576149243878018614775028724413578815745553865095749087039335598941973163849088680047074847738738807569491808115114363398", "id": "MD_1300662016256842233436509"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1002217569192010632682530
|
10022175691920106326825304451852750609597420318796423781957432291611116374943294864155136537473739679081365710052669429125335882454825744015964084790375093
| 2025-04-16T16:08:11
|
DS_r2r8k3fyb6ny_0
| 1
|
VASP
|
DFT-PBE
| null |
[] |
[] | null | null | null | 0.562
| null | null | null | null | null |
CO_1839402382468165827725116
|
183940238246816582772511644350454369316025821632950091848889972624741301857922387074276660398518180430152923799785676976804596178896904621733921819303245
|
7869701751250820223254090566588425134811524141006292900194845950057878322759550826481540747506180291290339377895094111968923980232159559612902684758599711
|
[
[
6.54537677,
0,
0
],
[
3.272688385000001,
5.668462560160534,
0
],
[
3.272688385000001,
1.8894875200535117,
5.344277753588762
]
] |
[
[
6.545376770000001,
5.764946368351036,
4.076432670237778
],
[
6.545376769999999,
1.793003711863009,
1.2678450833509842
],
[
8.26527839144684,
4.771960704229029,
1.2678450833509842
],
[
4.825475148553161,
2.7859893759850163,
4.076432670237778
],
[
8.26527839144684,
2.7859893759850163,
4.076432670237778
],
[
4.82547514855316,
4.771960704229029,
1.2678450833509842
],
[
0,
0,
0
],
[
6.545376770000001,
3.7789750401070226,
2.672138876794381
],
[
9.818065155000001,
5.668462560160534,
4.008208315191571
],
[
3.2726883850000004,
1.8894875200535113,
1.3360694383971905
]
] |
[
true,
true,
true
] |
Ag6BeCuGe2
|
Ag6BeCuGe2
|
A6B2CD
|
[
"Ag",
"Be",
"Cu",
"Ge"
] |
[
0.6,
0.1,
0.1,
0.2
] |
[
47,
47,
47,
47,
47,
47,
4,
29,
32,
32
] | 10
| 4
| 0
|
[
0,
0,
0
] |
[
"carolina_materials_208791"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/5188/MD_8848210201961002932155188.json
| null |
{"_cell_formula_units_Z": "1", "_cell_volume": "198.28458571", "_chemical_formula_structural": "BeCu(Ag3Ge)2", "_chemical_formula_sum": "'Be1 Cu1 Ag6 Ge2'", "_symmetry_Int_Tables_number": "225", "_symmetry_space_group_name_H-M": "Fm-3m", "formula_pretty": "'Be1Cu1Ag6Ge2'", "symmetry_dict": {"1": "'x, y, z'", "10": "'-y, -x, x+y+z'", "11": "'-x, -z, -y'", "12": "'x, z, y'", "13": "'z, -x-y-z, x'", "14": "'-z, x+y+z, -x'", "15": "'x+y+z, -y, -z'", "16": "'-x-y-z, y, z'", "17": "'y, z, x'", "18": "'-y, -z, -x'", "19": "'-x, x+y+z, -z'", "2": "'-x, -y, -z'", "20": "'x, -x-y-z, z'", "21": "'z, y, -x-y-z'", "22": "'-z, -y, x+y+z'", "23": "'x+y+z, -x, -y'", "24": "'-x-y-z, x, y'", "25": "'x, -x-y-z, y'", "26": "'-x, x+y+z, -y'", "27": "'-z, -y, -x'", "28": "'z, y, x'", "29": "'-x-y-z, x, z'", "3": "'-z, -x, x+y+z'", "30": "'x+y+z, -x, -z'", "31": "'-y, -z, x+y+z'", "32": "'y, z, -x-y-z'", "33": "'z, x, y'", "34": "'-z, -x, -y'", "35": "'x+y+z, -z, -x'", "36": "'-x-y-z, z, x'", "37": "'y, -x-y-z, z'", "38": "'-y, x+y+z, -z'", "39": "'-x, -y, x+y+z'", "4": "'z, x, -x-y-z'", "40": "'x, y, -x-y-z'", "41": "'-x-y-z, y, x'", "42": "'x+y+z, -y, -x'", "43": "'-y, -x, -z'", "44": "'y, x, z'", "45": "'x, z, -x-y-z'", "46": "'-x, -z, x+y+z'", "47": "'-z, x+y+z, -y'", "48": "'z, -x-y-z, y'", "5": "'-x-y-z, z, y'", "6": "'x+y+z, -z, -y'", "7": "'-y, x+y+z, -x'", "8": "'y, -x-y-z, x'", "9": "'y, x, -x-y-z'"}, "hash": "8848210201961002932155188901785223148692930146892556269826319057975935656829535387054282321344197235945663099086278652555485264686467770762261461779746770", "id": "MD_8848210201961002932155188"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1002287004720023594020293
|
10022870047200235940202930611700694605299386011836678805135088778151727199217219047710569299469364280200363603472384779981136142782570760780631820297898494
| 2025-04-16T16:20:57
|
DS_r2r8k3fyb6ny_0
| 1
|
VASP
|
DFT-PBE
| null |
[] |
[] | null | null | null | 1.885
| null | null | null | null | null |
CO_5841547792834457207932116
|
5841547792834457207932116328813962632136864754626538410215598694131460417894448024565358434250839348133244919922214242237180599571625858255140831035686959
|
12781696126413847726204121757516296682135445846377341732181957950380114072636752722253158120439569301718241009722619547716771729281281915738546462127790886
|
[
[
6.90874848,
0,
0
],
[
3.454374240000001,
5.983151692037126,
0
],
[
3.454374240000001,
1.994383897345709,
5.640969512409623
]
] |
[
[
6.90874848,
3.9887677946914173,
2.8204847562048116
],
[
6.908748480000002,
6.045643876627269,
4.274915781802068
],
[
6.90874848,
1.9318917127555664,
1.3660537306075546
],
[
8.690055419393051,
5.017205835659342,
1.3660537306075546
],
[
5.127441540606951,
2.9603297537234923,
4.274915781802068
],
[
8.69005541939305,
2.9603297537234923,
4.274915781802068
],
[
5.127441540606951,
5.017205835659342,
1.3660537306075546
],
[
0,
0,
0
],
[
10.363122720000002,
5.983151692037126,
4.230727134307218
],
[
3.45437424,
1.9943838973457086,
1.4102423781024058
]
] |
[
true,
true,
true
] |
HgNb6ReRu2
|
HgNb6ReRu2
|
A6B2CD
|
[
"Hg",
"Nb",
"Re",
"Ru"
] |
[
0.1,
0.6,
0.1,
0.2
] |
[
80,
41,
41,
41,
41,
41,
41,
75,
44,
44
] | 10
| 4
| 0
|
[
0,
0,
0
] |
[
"carolina_materials_2280"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/9626/MD_3752901847962841981009626.json
| null |
{"_cell_formula_units_Z": "1", "_cell_volume": "233.17562400", "_chemical_formula_structural": "Nb6ReHgRu2", "_chemical_formula_sum": "'Nb6 Re1 Hg1 Ru2'", "_symmetry_Int_Tables_number": "225", "_symmetry_space_group_name_H-M": "Fm-3m", "formula_pretty": "'Nb6Re1Hg1Ru2'", "symmetry_dict": {"1": "'x, y, z'", "10": "'-y, -x, x+y+z'", "11": "'-x, -z, -y'", "12": "'x, z, y'", "13": "'z, -x-y-z, x'", "14": "'-z, x+y+z, -x'", "15": "'x+y+z, -y, -z'", "16": "'-x-y-z, y, z'", "17": "'y, z, x'", "18": "'-y, -z, -x'", "19": "'-x, x+y+z, -z'", "2": "'-x, -y, -z'", "20": "'x, -x-y-z, z'", "21": "'z, y, -x-y-z'", "22": "'-z, -y, x+y+z'", "23": "'x+y+z, -x, -y'", "24": "'-x-y-z, x, y'", "25": "'x, -x-y-z, y'", "26": "'-x, x+y+z, -y'", "27": "'-z, -y, -x'", "28": "'z, y, x'", "29": "'-x-y-z, x, z'", "3": "'-z, -x, x+y+z'", "30": "'x+y+z, -x, -z'", "31": "'-y, -z, x+y+z'", "32": "'y, z, -x-y-z'", "33": "'z, x, y'", "34": "'-z, -x, -y'", "35": "'x+y+z, -z, -x'", "36": "'-x-y-z, z, x'", "37": "'y, -x-y-z, z'", "38": "'-y, x+y+z, -z'", "39": "'-x, -y, x+y+z'", "4": "'z, x, -x-y-z'", "40": "'x, y, -x-y-z'", "41": "'-x-y-z, y, x'", "42": "'x+y+z, -y, -x'", "43": "'-y, -x, -z'", "44": "'y, x, z'", "45": "'x, z, -x-y-z'", "46": "'-x, -z, x+y+z'", "47": "'-z, x+y+z, -y'", "48": "'z, -x-y-z, y'", "5": "'-x-y-z, z, y'", "6": "'x+y+z, -z, -y'", "7": "'-y, x+y+z, -x'", "8": "'y, -x-y-z, x'", "9": "'y, x, -x-y-z'"}, "hash": "3752901847962841981009626480752734885631186836206950249514506008626829846778805359932057243714699872707074298244839122894650336687425325525113414906752748", "id": "MD_3752901847962841981009626"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1002276157416399029521897
|
10022761574163990295218973912702782833289622881116582478611675696817130657766676605675701088250250644908454957641070284127578258398598277610497318466772100
| 2025-04-16T15:40:54
|
DS_r2r8k3fyb6ny_0
| 1
|
VASP
|
DFT-PBE
| null |
[] |
[] | null | null | null | 1
| null | null | null | null | null |
CO_3837872304090035714527199
|
383787230409003571452719939261074319505450835339030590868628386157522036453984661853985670960297856152795452803921147933400377875820910730182739079551293
|
3714184441929786390351124354198761457885454059226133521028314765771186131277698962412495999130272097175062036487238393007172975026365752186131196576813715
|
[
[
6.94301134,
0,
0
],
[
3.471505670000001,
6.012824199203435,
0
],
[
3.471505670000001,
2.0042747330678123,
5.668945020452429
]
] |
[
[
6.943011340000001,
4.008549466135624,
2.8344725102262145
],
[
6.943011340000001,
6.044229179995876,
4.273915440220689
],
[
6.94301134,
1.9728697522753722,
1.3950295802317398
],
[
8.705961686171616,
5.026389323065749,
1.3950295802317398
],
[
5.180060993828386,
2.990709609205498,
4.273915440220689
],
[
8.705961686171616,
2.990709609205498,
4.273915440220689
],
[
5.180060993828385,
5.026389323065749,
1.3950295802317398
],
[
10.414517010000003,
6.012824199203435,
4.2517087653393215
],
[
3.4715056700000004,
2.004274733067812,
1.4172362551131072
],
[
0,
0,
0
]
] |
[
true,
true,
true
] |
AlMg6Rh2Tc
|
AlMg6Rh2Tc
|
A6B2CD
|
[
"Al",
"Mg",
"Rh",
"Tc"
] |
[
0.1,
0.6,
0.2,
0.1
] |
[
13,
12,
12,
12,
12,
12,
12,
45,
45,
43
] | 10
| 4
| 0
|
[
0,
0,
0
] |
[
"carolina_materials_38987"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/9508/MD_4724119979690209098899508.json
| null |
{"_cell_formula_units_Z": "1", "_cell_volume": "236.66205179", "_chemical_formula_structural": "Mg6AlTcRh2", "_chemical_formula_sum": "'Mg6 Al1 Tc1 Rh2'", "_symmetry_Int_Tables_number": "225", "_symmetry_space_group_name_H-M": "Fm-3m", "formula_pretty": "'Mg6Al1Tc1Rh2'", "symmetry_dict": {"1": "'x, y, z'", "10": "'-y, -x, x+y+z'", "11": "'-x, -z, -y'", "12": "'x, z, y'", "13": "'z, -x-y-z, x'", "14": "'-z, x+y+z, -x'", "15": "'x+y+z, -y, -z'", "16": "'-x-y-z, y, z'", "17": "'y, z, x'", "18": "'-y, -z, -x'", "19": "'-x, x+y+z, -z'", "2": "'-x, -y, -z'", "20": "'x, -x-y-z, z'", "21": "'z, y, -x-y-z'", "22": "'-z, -y, x+y+z'", "23": "'x+y+z, -x, -y'", "24": "'-x-y-z, x, y'", "25": "'x, -x-y-z, y'", "26": "'-x, x+y+z, -y'", "27": "'-z, -y, -x'", "28": "'z, y, x'", "29": "'-x-y-z, x, z'", "3": "'-z, -x, x+y+z'", "30": "'x+y+z, -x, -z'", "31": "'-y, -z, x+y+z'", "32": "'y, z, -x-y-z'", "33": "'z, x, y'", "34": "'-z, -x, -y'", "35": "'x+y+z, -z, -x'", "36": "'-x-y-z, z, x'", "37": "'y, -x-y-z, z'", "38": "'-y, x+y+z, -z'", "39": "'-x, -y, x+y+z'", "4": "'z, x, -x-y-z'", "40": "'x, y, -x-y-z'", "41": "'-x-y-z, y, x'", "42": "'x+y+z, -y, -x'", "43": "'-y, -x, -z'", "44": "'y, x, z'", "45": "'x, z, -x-y-z'", "46": "'-x, -z, x+y+z'", "47": "'-z, x+y+z, -y'", "48": "'z, -x-y-z, y'", "5": "'-x-y-z, z, y'", "6": "'x+y+z, -z, -y'", "7": "'-y, x+y+z, -x'", "8": "'y, -x-y-z, x'", "9": "'y, x, -x-y-z'"}, "hash": "4724119979690209098899508958817800165253134901208249904611560576013272936109855023073924563871043293399612382464415386615725255758446803311984522289210552", "id": "MD_4724119979690209098899508"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1002279330378725082205328
|
10022793303787250822053282109173633445691716356547485540703221393890842993639952589755210426825829748620091043718267200994594270814461044194447196917960493
| 2025-04-16T21:17:28
|
DS_r2r8k3fyb6ny_0
| 1
|
VASP
|
DFT-PBE
| null |
[] |
[] | null | null | null | 0.508
| null | null | null | null | null |
CO_1064899951951710625889901
|
10648999519517106258899017176049733652780906176633951479405776005454823422671048511925103925267231690710418430892491748549299975103608561803985661289173773
|
9368964035756459677552347952952180976091351772784875566239956854661816699775177767771139684504521883275121612159522647895206790402587404500804350119994032
|
[
[
7.13447767,
0,
0
],
[
3.567238835000001,
6.17863890495281,
0
],
[
3.567238835000001,
2.059546301650937,
5.8252766242602085
]
] |
[
[
1.7836194175000004,
1.0297731508254686,
2.9126383121301043
],
[
5.3508582525,
1.0297731508254686,
2.9126383121301043
],
[
5.3508582525,
3.089319452476405,
0
],
[
1.7836194175000004,
3.089319452476405,
0
],
[
3.567238835000001,
4.1190926033018735,
2.9126383121301043
],
[
3.567238835,
0,
0
],
[
10.701716505,
6.178638904952811,
4.368957468195156
],
[
3.5672388350000004,
2.0595463016509368,
1.4563191560650521
],
[
7.134477670000001,
4.1190926033018735,
2.9126383121301043
],
[
0,
0,
0
]
] |
[
true,
true,
true
] |
Al6As2RbSc
|
Al6As2RbSc
|
A6B2CD
|
[
"Al",
"As",
"Rb",
"Sc"
] |
[
0.6,
0.2,
0.1,
0.1
] |
[
13,
13,
13,
13,
13,
13,
33,
33,
37,
21
] | 10
| 4
| 0
|
[
0,
0,
0
] |
[
"carolina_materials_211787"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/1117/MD_1247199075806340920841117.json
| null |
{"_cell_formula_units_Z": "1", "_cell_volume": "256.78612324", "_chemical_formula_structural": "RbSc(Al3As)2", "_chemical_formula_sum": "'Rb1 Sc1 Al6 As2'", "_symmetry_Int_Tables_number": "225", "_symmetry_space_group_name_H-M": "Fm-3m", "formula_pretty": "'Rb1Sc1Al6As2'", "symmetry_dict": {"1": "'x, y, z'", "10": "'-y, -x, x+y+z'", "11": "'-x, -z, -y'", "12": "'x, z, y'", "13": "'z, -x-y-z, x'", "14": "'-z, x+y+z, -x'", "15": "'x+y+z, -y, -z'", "16": "'-x-y-z, y, z'", "17": "'y, z, x'", "18": "'-y, -z, -x'", "19": "'-x, x+y+z, -z'", "2": "'-x, -y, -z'", "20": "'x, -x-y-z, z'", "21": "'z, y, -x-y-z'", "22": "'-z, -y, x+y+z'", "23": "'x+y+z, -x, -y'", "24": "'-x-y-z, x, y'", "25": "'x, -x-y-z, y'", "26": "'-x, x+y+z, -y'", "27": "'-z, -y, -x'", "28": "'z, y, x'", "29": "'-x-y-z, x, z'", "3": "'-z, -x, x+y+z'", "30": "'x+y+z, -x, -z'", "31": "'-y, -z, x+y+z'", "32": "'y, z, -x-y-z'", "33": "'z, x, y'", "34": "'-z, -x, -y'", "35": "'x+y+z, -z, -x'", "36": "'-x-y-z, z, x'", "37": "'y, -x-y-z, z'", "38": "'-y, x+y+z, -z'", "39": "'-x, -y, x+y+z'", "4": "'z, x, -x-y-z'", "40": "'x, y, -x-y-z'", "41": "'-x-y-z, y, x'", "42": "'x+y+z, -y, -x'", "43": "'-y, -x, -z'", "44": "'y, x, z'", "45": "'x, z, -x-y-z'", "46": "'-x, -z, x+y+z'", "47": "'-z, x+y+z, -y'", "48": "'z, -x-y-z, y'", "5": "'-x-y-z, z, y'", "6": "'x+y+z, -z, -y'", "7": "'-y, x+y+z, -x'", "8": "'y, -x-y-z, x'", "9": "'y, x, -x-y-z'"}, "hash": "12471990758063409208411173852760122378551139677136769425856069483453578371745741415337721012941637206196783061616635222389950022510559990417141884410562943", "id": "MD_1247199075806340920841117"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1002243122438222586397458
|
10022431224382225863974589713459690794159891802803442101251509465375632880787089569310750148719041619011209181030439970591008381999333285849897476608543487
| 2025-04-17T18:26:41
|
DS_r2r8k3fyb6ny_0
| 1
|
VASP
|
DFT-PBE
| null |
[] |
[] | null | null | null | 1.702
| null | null | null | null | null |
CO_1232990904620817638541210
|
12329909046208176385412106564314826419123729316031075178140407272549431097523235904784650215725154205604594375171607876070911619481634829836715271285683074
|
8400599710932081480191786368406219593963186529392420607422203229096014251423538513047156746409184154512946552383364467867515803911361163743365494612653948
|
[
[
12.07239585,
0,
0
],
[
0,
12.07239585,
0
],
[
0,
0,
12.07239585
]
] |
[
[
0.2232561444175935,
3.0180989625,
9.0542968875
],
[
3.0180989625,
3.0180989625,
11.849139705582406
],
[
5.812941780582406,
3.0180989625,
9.0542968875
],
[
3.0180989625,
3.0180989625,
6.259454069417593
],
[
3.0180989625,
0.2232561444175935,
9.0542968875
],
[
3.0180989625,
5.812941780582406,
9.0542968875
],
[
0.2232561444175935,
9.0542968875,
3.0180989625
],
[
3.0180989625,
9.0542968875,
5.812941780582406
],
[
5.812941780582406,
9.0542968875,
3.0180989625
],
[
3.0180989625,
9.0542968875,
0.2232561444175935
],
[
3.0180989625,
6.259454069417593,
3.0180989625
],
[
3.0180989625,
11.849139705582406,
3.0180989625
],
[
6.259454069417593,
3.0180989625,
3.0180989625
],
[
9.0542968875,
3.0180989625,
5.812941780582406
],
[
11.849139705582406,
3.0180989625,
3.0180989625
],
[
9.0542968875,
3.0180989625,
0.2232561444175935
],
[
9.0542968875,
0.2232561444175935,
3.0180989625
],
[
9.0542968875,
5.812941780582406,
3.0180989625
],
[
6.259454069417593,
9.0542968875,
9.0542968875
],
[
9.0542968875,
9.0542968875,
11.849139705582406
],
[
11.849139705582406,
9.0542968875,
9.0542968875
],
[
9.0542968875,
9.0542968875,
6.259454069417593
],
[
9.0542968875,
6.259454069417593,
9.0542968875
],
[
9.0542968875,
11.849139705582406,
9.0542968875
],
[
6.036197925,
2.023337166178755,
0
],
[
0,
4.012860758821245,
0
],
[
4.012860758821245,
0,
0
],
[
8.059535091178756,
0,
0
],
[
6.036197925,
0,
10.049058683821244
],
[
6.036197925,
0,
2.023337166178755
],
[
6.036197925,
8.059535091178756,
6.036197925
],
[
0,
10.049058683821244,
6.036197925
],
[
4.012860758821245,
6.036197925,
6.036197925
],
[
8.059535091178756,
6.036197925,
6.036197925
],
[
6.036197925,
6.036197925,
4.012860758821245
],
[
6.036197925,
6.036197925,
8.059535091178756
],
[
0,
2.023337166178755,
6.036197925
],
[
6.036197925,
4.012860758821245,
6.036197925
],
[
10.049058683821244,
0,
6.036197925
],
[
2.023337166178755,
0,
6.036197925
],
[
0,
0,
4.012860758821245
],
[
0,
0,
8.059535091178756
],
[
0,
8.059535091178756,
0
],
[
6.036197925,
10.049058683821244,
0
],
[
10.049058683821244,
6.036197925,
0
],
[
2.023337166178755,
6.036197925,
0
],
[
0,
6.036197925,
10.049058683821244
],
[
0,
6.036197925,
2.023337166178755
],
[
0,
0,
0
],
[
0,
6.036197925,
6.036197925
],
[
6.036197925,
0,
6.036197925
],
[
6.036197925,
6.036197925,
0
],
[
3.0180989625,
3.0180989625,
3.0180989625
],
[
3.0180989625,
9.0542968875,
9.0542968875
],
[
9.0542968875,
3.0180989625,
9.0542968875
],
[
9.0542968875,
9.0542968875,
3.0180989625
]
] |
[
true,
true,
true
] |
Fe4Hf24K24Si4
|
FeHf6K6Si
|
A6B6CD
|
[
"Fe",
"Hf",
"K",
"Si"
] |
[
0.07142857142857142,
0.42857142857142855,
0.42857142857142855,
0.07142857142857142
] |
[
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
26,
26,
26,
26,
14,
14,
14,
14
] | 56
| 4
| 0
|
[
0,
0,
0
] |
[
"carolina_materials_106785"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/1266/MD_7661172968183018223541266.json
| null |
{"_cell_formula_units_Z": "4", "_cell_volume": "1759.46406837", "_chemical_formula_structural": "K6Hf6FeSi", "_chemical_formula_sum": "'K24 Hf24 Fe4 Si4'", "_symmetry_Int_Tables_number": "216", "_symmetry_space_group_name_H-M": "F-43m", "formula_pretty": "'K24Hf24Fe4Si4'", "symmetry_dict": {"1": "'x, y, z'", "10": "'-z, y, -x'", "11": "'z, -x, -y'", "12": "'-z, -y, x'", "13": "'-z, x, -y'", "14": "'z, y, x'", "15": "'-z, -x, y'", "16": "'z, -y, -x'", "17": "'y, z, x'", "18": "'-x, -z, y'", "19": "'-y, z, -x'", "2": "'y, -x, -z'", "20": "'x, -z, -y'", "21": "'-y, -z, x'", "22": "'x, z, y'", "23": "'y, -z, -x'", "24": "'-x, z, -y'", "25": "'x+1/2, y+1/2, z'", "26": "'y+1/2, -x+1/2, -z'", "27": "'-x+1/2, -y+1/2, z'", "28": "'-y+1/2, x+1/2, -z'", "29": "'x+1/2, -y+1/2, -z'", "3": "'-x, -y, z'", "30": "'y+1/2, x+1/2, z'", "31": "'-x+1/2, y+1/2, -z'", "32": "'-y+1/2, -x+1/2, z'", "33": "'z+1/2, x+1/2, y'", "34": "'-z+1/2, y+1/2, -x'", "35": "'z+1/2, -x+1/2, -y'", "36": "'-z+1/2, -y+1/2, x'", "37": "'-z+1/2, x+1/2, -y'", "38": "'z+1/2, y+1/2, x'", "39": "'-z+1/2, -x+1/2, y'", "4": "'-y, x, -z'", "40": "'z+1/2, -y+1/2, -x'", "41": "'y+1/2, z+1/2, x'", "42": "'-x+1/2, -z+1/2, y'", "43": "'-y+1/2, z+1/2, -x'", "44": "'x+1/2, -z+1/2, -y'", "45": "'-y+1/2, -z+1/2, x'", "46": "'x+1/2, z+1/2, y'", "47": "'y+1/2, -z+1/2, -x'", "48": "'-x+1/2, z+1/2, -y'", "49": "'x+1/2, y, z+1/2'", "5": "'x, -y, -z'", "50": "'y+1/2, -x, -z+1/2'", "51": "'-x+1/2, -y, z+1/2'", "52": "'-y+1/2, x, -z+1/2'", "53": "'x+1/2, -y, -z+1/2'", "54": "'y+1/2, x, z+1/2'", "55": "'-x+1/2, y, -z+1/2'", "56": "'-y+1/2, -x, z+1/2'", "57": "'z+1/2, x, y+1/2'", "58": "'-z+1/2, y, -x+1/2'", "59": "'z+1/2, -x, -y+1/2'", "6": "'y, x, z'", "60": "'-z+1/2, -y, x+1/2'", "61": "'-z+1/2, x, -y+1/2'", "62": "'z+1/2, y, x+1/2'", "63": "'-z+1/2, -x, y+1/2'", "64": "'z+1/2, -y, -x+1/2'", "65": "'y+1/2, z, x+1/2'", "66": "'-x+1/2, -z, y+1/2'", "67": "'-y+1/2, z, -x+1/2'", "68": "'x+1/2, -z, -y+1/2'", "69": "'-y+1/2, -z, x+1/2'", "7": "'-x, y, -z'", "70": "'x+1/2, z, y+1/2'", "71": "'y+1/2, -z, -x+1/2'", "72": "'-x+1/2, z, -y+1/2'", "73": "'x, y+1/2, z+1/2'", "74": "'y, -x+1/2, -z+1/2'", "75": "'-x, -y+1/2, z+1/2'", "76": "'-y, x+1/2, -z+1/2'", "77": "'x, -y+1/2, -z+1/2'", "78": "'y, x+1/2, z+1/2'", "79": "'-x, y+1/2, -z+1/2'", "8": "'-y, -x, z'", "80": "'-y, -x+1/2, z+1/2'", "81": "'z, x+1/2, y+1/2'", "82": "'-z, y+1/2, -x+1/2'", "83": "'z, -x+1/2, -y+1/2'", "84": "'-z, -y+1/2, x+1/2'", "85": "'-z, x+1/2, -y+1/2'", "86": "'z, y+1/2, x+1/2'", "87": "'-z, -x+1/2, y+1/2'", "88": "'z, -y+1/2, -x+1/2'", "89": "'y, z+1/2, x+1/2'", "9": "'z, x, y'", "90": "'-x, -z+1/2, y+1/2'", "91": "'-y, z+1/2, -x+1/2'", "92": "'x, -z+1/2, -y+1/2'", "93": "'-y, -z+1/2, x+1/2'", "94": "'x, z+1/2, y+1/2'", "95": "'y, -z+1/2, -x+1/2'", "96": "'-x, z+1/2, -y+1/2'"}, "hash": "7661172968183018223541266834619931786221431831548303295821059841758516547243076465746122618325328604854700838104608918138491768549223501120661243538035900", "id": "MD_7661172968183018223541266"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1002203017052843859414682
|
10022030170528438594146821387048957738347326463624619328381526927972179346195099005966346188602271796649465752222891115463899619589716559879387899642792728
| 2025-04-16T18:12:40
|
DS_r2r8k3fyb6ny_0
| 1
|
VASP
|
DFT-PBE
| null |
[] |
[] | null | null | null | 0.432
| null | null | null | null | null |
CO_2058925593755968730575003
|
2058925593755968730575003783899337462007911132864189829611492112751141638764407307363883139205495866629128970651264515511498165629611448567489657871985276
|
5949860970830438011899358508013849977072489443912377657201485382180604586758595813024442046527941289915746323457718089540233613774171287983820030004189473
|
[
[
7.1374429,
0,
0
],
[
0,
7.1374429,
0
],
[
0,
0,
7.1374429
]
] |
[
[
1.64798631725399,
1.64798631725399,
1.64798631725399
],
[
5.48945658274601,
5.48945658274601,
5.48945658274601
],
[
5.48945658274601,
1.64798631725399,
1.64798631725399
],
[
1.64798631725399,
5.48945658274601,
5.48945658274601
],
[
5.48945658274601,
5.48945658274601,
1.64798631725399
],
[
1.64798631725399,
1.64798631725399,
5.48945658274601
],
[
1.64798631725399,
5.48945658274601,
1.64798631725399
],
[
5.48945658274601,
1.64798631725399,
5.48945658274601
],
[
0,
0,
0
],
[
0,
0,
2.090994336536483
],
[
0,
0,
5.046448563463517
],
[
2.090994336536483,
0,
0
],
[
5.046448563463517,
0,
0
],
[
0,
2.090994336536483,
0
],
[
0,
5.046448563463517,
0
]
] |
[
true,
true,
true
] |
C6PY8
|
C6PY8
|
A8B6C
|
[
"C",
"P",
"Y"
] |
[
0.4,
0.06666666666666667,
0.5333333333333333
] |
[
39,
39,
39,
39,
39,
39,
39,
39,
15,
6,
6,
6,
6,
6,
6
] | 15
| 3
| 0
|
[
0,
0,
0
] |
[
"carolina_materials_46357"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/2010/MD_7618247999640790014512010.json
| null |
{"_cell_formula_units_Z": "1", "_cell_volume": "363.60340424", "_chemical_formula_structural": "Y8PC6", "_chemical_formula_sum": "'Y8 P1 C6'", "_symmetry_Int_Tables_number": "221", "_symmetry_space_group_name_H-M": "Pm-3m", "formula_pretty": "'Y8P1C6'", "symmetry_dict": {"1": "'x, y, z'", "10": "'-x, y, z'", "11": "'-y, -x, -z'", "12": "'y, x, z'", "13": "'-x, y, -z'", "14": "'x, -y, z'", "15": "'y, x, -z'", "16": "'-y, -x, z'", "17": "'z, x, y'", "18": "'-z, -x, -y'", "19": "'z, -y, x'", "2": "'-x, -y, -z'", "20": "'-z, y, -x'", "21": "'z, -x, -y'", "22": "'-z, x, y'", "23": "'z, y, -x'", "24": "'-z, -y, x'", "25": "'-z, x, -y'", "26": "'z, -x, y'", "27": "'-z, -y, -x'", "28": "'z, y, x'", "29": "'-z, -x, y'", "3": "'-y, x, z'", "30": "'z, x, -y'", "31": "'-z, y, x'", "32": "'z, -y, -x'", "33": "'y, z, x'", "34": "'-y, -z, -x'", "35": "'x, z, -y'", "36": "'-x, -z, y'", "37": "'-y, z, -x'", "38": "'y, -z, x'", "39": "'-x, z, y'", "4": "'y, -x, -z'", "40": "'x, -z, -y'", "41": "'-y, -z, x'", "42": "'y, z, -x'", "43": "'-x, -z, -y'", "44": "'x, z, y'", "45": "'y, -z, -x'", "46": "'-y, z, x'", "47": "'x, -z, y'", "48": "'-x, z, -y'", "5": "'-x, -y, z'", "6": "'x, y, -z'", "7": "'y, -x, z'", "8": "'-y, x, -z'", "9": "'x, -y, -z'"}, "hash": "761824799964079001451201068691118576706119029699262131431015107930322559680722976150008576214680755677022789011157172722958071165832955972339815251049124", "id": "MD_7618247999640790014512010"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1002208613332358443883481
|
10022086133323584438834811594664933971993978678902676753019498860857227033284404345496674050340832179475405391936011488763808030442185163011808954032425541
| 2025-04-16T17:03:28
|
DS_r2r8k3fyb6ny_0
| 1
|
VASP
|
DFT-PBE
| null |
[] |
[] | null | null | null | 0.885
| null | null | null | null | null |
CO_3683152997540424635722104
|
3683152997540424635722104747641099215871600484014487935148107158705027680321237751061709148434829528796727844442478197647205973174568758933131157033413962
|
10269463802009014848095961352327173397246771844670539135673286646533942344580986814307336459708378248516146954886244795171132285888681341311443397223370112
|
[
[
5.53569246,
0,
0
],
[
2.7678462300000004,
4.7940502978979715,
0
],
[
2.7678462300000004,
1.598016765965991,
4.519873966657392
]
] |
[
[
5.535692460000001,
4.735607053447028,
3.3485798605272383
],
[
5.535692460000001,
1.6564600104169347,
1.1712941061301536
],
[
6.8690022406259,
3.9658202926895045,
1.1712941061301536
],
[
4.202382679374102,
2.426246771174458,
3.3485798605272383
],
[
6.8690022406259,
2.426246771174458,
3.3485798605272383
],
[
4.202382679374102,
3.9658202926895045,
1.1712941061301536
],
[
5.53569246,
3.196033531931981,
2.259936983328696
],
[
0,
0,
0
],
[
8.30353869,
4.7940502978979715,
3.3899054749930437
],
[
2.76784623,
1.5980167659659905,
1.129968491664348
]
] |
[
true,
true,
true
] |
Be6FeGaRu2
|
Be6FeGaRu2
|
A6B2CD
|
[
"Be",
"Fe",
"Ga",
"Ru"
] |
[
0.6,
0.1,
0.1,
0.2
] |
[
4,
4,
4,
4,
4,
4,
26,
31,
44,
44
] | 10
| 4
| 0
|
[
0,
0,
0
] |
[
"carolina_materials_155055"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/0802/MD_7860946981931515006270802.json
| null |
{"_cell_formula_units_Z": "1", "_cell_volume": "119.95016932", "_chemical_formula_structural": "Be6GaFeRu2", "_chemical_formula_sum": "'Be6 Ga1 Fe1 Ru2'", "_symmetry_Int_Tables_number": "225", "_symmetry_space_group_name_H-M": "Fm-3m", "formula_pretty": "'Be6Ga1Fe1Ru2'", "symmetry_dict": {"1": "'x, y, z'", "10": "'-y, -x, x+y+z'", "11": "'-x, -z, -y'", "12": "'x, z, y'", "13": "'z, -x-y-z, x'", "14": "'-z, x+y+z, -x'", "15": "'x+y+z, -y, -z'", "16": "'-x-y-z, y, z'", "17": "'y, z, x'", "18": "'-y, -z, -x'", "19": "'-x, x+y+z, -z'", "2": "'-x, -y, -z'", "20": "'x, -x-y-z, z'", "21": "'z, y, -x-y-z'", "22": "'-z, -y, x+y+z'", "23": "'x+y+z, -x, -y'", "24": "'-x-y-z, x, y'", "25": "'x, -x-y-z, y'", "26": "'-x, x+y+z, -y'", "27": "'-z, -y, -x'", "28": "'z, y, x'", "29": "'-x-y-z, x, z'", "3": "'-z, -x, x+y+z'", "30": "'x+y+z, -x, -z'", "31": "'-y, -z, x+y+z'", "32": "'y, z, -x-y-z'", "33": "'z, x, y'", "34": "'-z, -x, -y'", "35": "'x+y+z, -z, -x'", "36": "'-x-y-z, z, x'", "37": "'y, -x-y-z, z'", "38": "'-y, x+y+z, -z'", "39": "'-x, -y, x+y+z'", "4": "'z, x, -x-y-z'", "40": "'x, y, -x-y-z'", "41": "'-x-y-z, y, x'", "42": "'x+y+z, -y, -x'", "43": "'-y, -x, -z'", "44": "'y, x, z'", "45": "'x, z, -x-y-z'", "46": "'-x, -z, x+y+z'", "47": "'-z, x+y+z, -y'", "48": "'z, -x-y-z, y'", "5": "'-x-y-z, z, y'", "6": "'x+y+z, -z, -y'", "7": "'-y, x+y+z, -x'", "8": "'y, -x-y-z, x'", "9": "'y, x, -x-y-z'"}, "hash": "7860946981931515006270802129318653376483502554944391615046241573524517975207215963706634371754774456144471549604921273238354039590397359683752733722389403", "id": "MD_7860946981931515006270802"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1002274826494298295723651
|
10022748264942982957236519503680917212949435972769385237087752411237618983590190131395300122379777576661884969949726867414365142280197297100658863558055264
| 2025-04-16T16:55:35
|
DS_r2r8k3fyb6ny_0
| 1
|
VASP
|
DFT-PBE
| null |
[] |
[] | null | null | null | 1.586
| null | null | null | null | null |
CO_9287172235688577191586124
|
9287172235688577191586124162283401280093040168560400007695156249055642945168374751678019064400849125175865953429819869086915819861097938419862691784471442
|
3566947132405655483526492448753001867551723754947096717237649519733060210637289168783953226469682275069804291264766567564664322203514330620439571145430653
|
[
[
5.80741469,
0,
0
],
[
2.9037073450000004,
5.0293686518509295,
0
],
[
2.9037073450000004,
1.6764562172836437,
4.741734238414449
]
] |
[
[
5.80741469,
5.149267392287833,
3.641081891229497
],
[
5.807414690000001,
1.5565574768467396,
1.100652347184952
],
[
7.363103717600116,
4.25108991342756,
1.100652347184952
],
[
4.251725662399885,
2.4547349557070133,
3.641081891229497
],
[
7.363103717600116,
2.4547349557070133,
3.641081891229497
],
[
4.251725662399885,
4.25108991342756,
1.100652347184952
],
[
5.807414690000001,
3.3529124345672865,
2.3708671192072246
],
[
0,
0,
0
],
[
8.711122035,
5.0293686518509295,
3.556300678810837
],
[
2.9037073450000004,
1.6764562172836432,
1.1854335596036123
]
] |
[
true,
true,
true
] |
Cr6IrLiOs2
|
Cr6IrLiOs2
|
A6B2CD
|
[
"Cr",
"Ir",
"Li",
"Os"
] |
[
0.6,
0.1,
0.1,
0.2
] |
[
24,
24,
24,
24,
24,
24,
77,
3,
76,
76
] | 10
| 4
| 0
|
[
0,
0,
0
] |
[
"carolina_materials_133248"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/2059/MD_9896121977718832071382059.json
| null |
{"_cell_formula_units_Z": "1", "_cell_volume": "138.49481600", "_chemical_formula_structural": "LiCr6IrOs2", "_chemical_formula_sum": "'Li1 Cr6 Ir1 Os2'", "_symmetry_Int_Tables_number": "225", "_symmetry_space_group_name_H-M": "Fm-3m", "formula_pretty": "'Li1Cr6Ir1Os2'", "symmetry_dict": {"1": "'x, y, z'", "10": "'-y, -x, x+y+z'", "11": "'-x, -z, -y'", "12": "'x, z, y'", "13": "'z, -x-y-z, x'", "14": "'-z, x+y+z, -x'", "15": "'x+y+z, -y, -z'", "16": "'-x-y-z, y, z'", "17": "'y, z, x'", "18": "'-y, -z, -x'", "19": "'-x, x+y+z, -z'", "2": "'-x, -y, -z'", "20": "'x, -x-y-z, z'", "21": "'z, y, -x-y-z'", "22": "'-z, -y, x+y+z'", "23": "'x+y+z, -x, -y'", "24": "'-x-y-z, x, y'", "25": "'x, -x-y-z, y'", "26": "'-x, x+y+z, -y'", "27": "'-z, -y, -x'", "28": "'z, y, x'", "29": "'-x-y-z, x, z'", "3": "'-z, -x, x+y+z'", "30": "'x+y+z, -x, -z'", "31": "'-y, -z, x+y+z'", "32": "'y, z, -x-y-z'", "33": "'z, x, y'", "34": "'-z, -x, -y'", "35": "'x+y+z, -z, -x'", "36": "'-x-y-z, z, x'", "37": "'y, -x-y-z, z'", "38": "'-y, x+y+z, -z'", "39": "'-x, -y, x+y+z'", "4": "'z, x, -x-y-z'", "40": "'x, y, -x-y-z'", "41": "'-x-y-z, y, x'", "42": "'x+y+z, -y, -x'", "43": "'-y, -x, -z'", "44": "'y, x, z'", "45": "'x, z, -x-y-z'", "46": "'-x, -z, x+y+z'", "47": "'-z, x+y+z, -y'", "48": "'z, -x-y-z, y'", "5": "'-x-y-z, z, y'", "6": "'x+y+z, -z, -y'", "7": "'-y, x+y+z, -x'", "8": "'y, -x-y-z, x'", "9": "'y, x, -x-y-z'"}, "hash": "9896121977718832071382059327599166273467588847427392165449648223983559503096544847674433365951431242847388215115215936036671744563974277361105649875215188", "id": "MD_9896121977718832071382059"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1002279029249735414241972
|
10022790292497354142419721286463797865313743910159592775504618396310054010409031232995004994678164134055987760915339420688513288371413754498749351064308365
| 2025-04-16T17:54:05
|
DS_r2r8k3fyb6ny_0
| 1
|
VASP
|
DFT-PBE
| null |
[] |
[] | null | null | null | 1.19
| null | null | null | null | null |
CO_2454718936283172105449245
|
2454718936283172105449245006695757491990621188341114733046193203206851542380526887359302269858235745383345578837771925606606012514792812435255361631297734
|
581334502419375530909993991892744995970406719562867532514551888881438682402237884933682799300009212734896776889747207349659204278657525211981836893617793
|
[
[
7.83946672,
0,
0
],
[
3.919733360000001,
6.789177331642668,
0
],
[
3.919733360000001,
2.2630591105475566,
6.400897773176694
]
] |
[
[
0,
0,
0
],
[
11.75920008,
6.789177331642668,
4.80067332988252
],
[
3.9197333600000004,
2.263059110547556,
1.6002244432941735
],
[
7.839466720000001,
4.526118221095112,
3.200448886588347
],
[
1.9598666800000004,
1.1315295552737783,
3.200448886588347
],
[
5.879600040000001,
1.1315295552737783,
3.200448886588347
],
[
5.879600040000001,
3.394588665821334,
0
],
[
1.9598666800000004,
3.394588665821334,
0
],
[
3.919733360000001,
4.526118221095112,
3.200448886588347
],
[
3.91973336,
0,
0
]
] |
[
true,
true,
true
] |
BiBr2CrTe6
|
BiBr2CrTe6
|
A6B2CD
|
[
"Bi",
"Br",
"Cr",
"Te"
] |
[
0.1,
0.2,
0.1,
0.6
] |
[
83,
35,
35,
24,
52,
52,
52,
52,
52,
52
] | 10
| 4
| 0
|
[
0,
0,
0
] |
[
"carolina_materials_123228"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/5220/MD_9562246305489313881375220.json
| null |
{"_cell_formula_units_Z": "1", "_cell_volume": "340.67837330", "_chemical_formula_structural": "CrBi(Te3Br)2", "_chemical_formula_sum": "'Cr1 Bi1 Te6 Br2'", "_symmetry_Int_Tables_number": "225", "_symmetry_space_group_name_H-M": "Fm-3m", "formula_pretty": "'Cr1Bi1Te6Br2'", "symmetry_dict": {"1": "'x, y, z'", "10": "'-y, -x, x+y+z'", "11": "'-x, -z, -y'", "12": "'x, z, y'", "13": "'z, -x-y-z, x'", "14": "'-z, x+y+z, -x'", "15": "'x+y+z, -y, -z'", "16": "'-x-y-z, y, z'", "17": "'y, z, x'", "18": "'-y, -z, -x'", "19": "'-x, x+y+z, -z'", "2": "'-x, -y, -z'", "20": "'x, -x-y-z, z'", "21": "'z, y, -x-y-z'", "22": "'-z, -y, x+y+z'", "23": "'x+y+z, -x, -y'", "24": "'-x-y-z, x, y'", "25": "'x, -x-y-z, y'", "26": "'-x, x+y+z, -y'", "27": "'-z, -y, -x'", "28": "'z, y, x'", "29": "'-x-y-z, x, z'", "3": "'-z, -x, x+y+z'", "30": "'x+y+z, -x, -z'", "31": "'-y, -z, x+y+z'", "32": "'y, z, -x-y-z'", "33": "'z, x, y'", "34": "'-z, -x, -y'", "35": "'x+y+z, -z, -x'", "36": "'-x-y-z, z, x'", "37": "'y, -x-y-z, z'", "38": "'-y, x+y+z, -z'", "39": "'-x, -y, x+y+z'", "4": "'z, x, -x-y-z'", "40": "'x, y, -x-y-z'", "41": "'-x-y-z, y, x'", "42": "'x+y+z, -y, -x'", "43": "'-y, -x, -z'", "44": "'y, x, z'", "45": "'x, z, -x-y-z'", "46": "'-x, -z, x+y+z'", "47": "'-z, x+y+z, -y'", "48": "'z, -x-y-z, y'", "5": "'-x-y-z, z, y'", "6": "'x+y+z, -z, -y'", "7": "'-y, x+y+z, -x'", "8": "'y, -x-y-z, x'", "9": "'y, x, -x-y-z'"}, "hash": "9562246305489313881375220311619125704901688588888661205602727379993732954375856180871341762240537300678787888283040768829792747797428668786608871866836733", "id": "MD_9562246305489313881375220"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1002181013825927724728879
|
10021810138259277247288795910987217766480596855015724833352798599928059635019798371936300541797741070679239641825304948087524526597989357464523525859810288
| 2025-04-16T18:32:22
|
DS_r2r8k3fyb6ny_0
| 1
|
VASP
|
DFT-PBE
| null |
[] |
[] | null | null | null | -0.088
| null | null | null | null | null |
CO_5119314830602448036565308
|
5119314830602448036565308679537476216468061390080619162327240503077305595179572989966971793187932815113086439175412917037574130659962741576412399454042734
|
5849813369610066850796418774200374169510215605033574577970697438513099002535601360893382920088484750483693919068566328045695682836248892244842997492595025
|
[
[
9.72647222,
0,
0
],
[
0,
9.72647222,
0
],
[
0,
0,
9.72647222
]
] |
[
[
2.431618055,
2.431618055,
2.431618055
],
[
2.431618055,
7.294854165,
7.294854165
],
[
7.294854165,
7.294854165,
2.431618055
],
[
7.294854165,
2.431618055,
7.294854165
],
[
0,
0,
0
],
[
4.86323611,
4.86323611,
0
],
[
4.86323611,
0,
4.86323611
],
[
0,
4.86323611,
4.86323611
],
[
0,
0,
2.460848438374433
],
[
0,
0,
7.265623781625567
],
[
2.460848438374433,
0,
0
],
[
7.265623781625567,
0,
0
],
[
0,
2.460848438374433,
0
],
[
0,
7.265623781625567,
0
],
[
4.86323611,
4.86323611,
2.460848438374433
],
[
4.86323611,
4.86323611,
7.265623781625567
],
[
7.324084548374433,
4.86323611,
0
],
[
2.402387671625567,
4.86323611,
0
],
[
4.86323611,
7.324084548374433,
0
],
[
4.86323611,
2.402387671625567,
0
],
[
4.86323611,
0,
7.324084548374433
],
[
4.86323611,
0,
2.402387671625567
],
[
7.324084548374433,
0,
4.86323611
],
[
2.402387671625567,
0,
4.86323611
],
[
4.86323611,
2.460848438374433,
4.86323611
],
[
4.86323611,
7.265623781625567,
4.86323611
],
[
0,
4.86323611,
7.324084548374433
],
[
0,
4.86323611,
2.402387671625567
],
[
2.460848438374433,
4.86323611,
4.86323611
],
[
7.265623781625567,
4.86323611,
4.86323611
],
[
0,
7.324084548374433,
4.86323611
],
[
0,
2.402387671625567,
4.86323611
]
] |
[
true,
true,
true
] |
Br24Hf4Tc4
|
Br6HfTc
|
A6BC
|
[
"Br",
"Hf",
"Tc"
] |
[
0.75,
0.125,
0.125
] |
[
72,
72,
72,
72,
43,
43,
43,
43,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] | 32
| 3
| 0
|
[
0,
0,
0
] |
[
"carolina_materials_4155"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/1811/MD_4196975880938593363401811.json
| null |
{"_cell_formula_units_Z": "4", "_cell_volume": "920.16572474", "_chemical_formula_structural": "HfTcBr6", "_chemical_formula_sum": "'Hf4 Tc4 Br24'", "_symmetry_Int_Tables_number": "216", "_symmetry_space_group_name_H-M": "F-43m", "formula_pretty": "'Hf4Tc4Br24'", "symmetry_dict": {"1": "'x, y, z'", "10": "'-z, y, -x'", "11": "'z, -x, -y'", "12": "'-z, -y, x'", "13": "'-z, x, -y'", "14": "'z, y, x'", "15": "'-z, -x, y'", "16": "'z, -y, -x'", "17": "'y, z, x'", "18": "'-x, -z, y'", "19": "'-y, z, -x'", "2": "'y, -x, -z'", "20": "'x, -z, -y'", "21": "'-y, -z, x'", "22": "'x, z, y'", "23": "'y, -z, -x'", "24": "'-x, z, -y'", "25": "'x+1/2, y, z+1/2'", "26": "'y+1/2, -x, -z+1/2'", "27": "'-x+1/2, -y, z+1/2'", "28": "'-y+1/2, x, -z+1/2'", "29": "'x+1/2, -y, -z+1/2'", "3": "'-x, -y, z'", "30": "'y+1/2, x, z+1/2'", "31": "'-x+1/2, y, -z+1/2'", "32": "'-y+1/2, -x, z+1/2'", "33": "'z+1/2, x, y+1/2'", "34": "'-z+1/2, y, -x+1/2'", "35": "'z+1/2, -x, -y+1/2'", "36": "'-z+1/2, -y, x+1/2'", "37": "'-z+1/2, x, -y+1/2'", "38": "'z+1/2, y, x+1/2'", "39": "'-z+1/2, -x, y+1/2'", "4": "'-y, x, -z'", "40": "'z+1/2, -y, -x+1/2'", "41": "'y+1/2, z, x+1/2'", "42": "'-x+1/2, -z, y+1/2'", "43": "'-y+1/2, z, -x+1/2'", "44": "'x+1/2, -z, -y+1/2'", "45": "'-y+1/2, -z, x+1/2'", "46": "'x+1/2, z, y+1/2'", "47": "'y+1/2, -z, -x+1/2'", "48": "'-x+1/2, z, -y+1/2'", "49": "'x+1/2, y+1/2, z'", "5": "'x, -y, -z'", "50": "'y+1/2, -x+1/2, -z'", "51": "'-x+1/2, -y+1/2, z'", "52": "'-y+1/2, x+1/2, -z'", "53": "'x+1/2, -y+1/2, -z'", "54": "'y+1/2, x+1/2, z'", "55": "'-x+1/2, y+1/2, -z'", "56": "'-y+1/2, -x+1/2, z'", "57": "'z+1/2, x+1/2, y'", "58": "'-z+1/2, y+1/2, -x'", "59": "'z+1/2, -x+1/2, -y'", "6": "'y, x, z'", "60": "'-z+1/2, -y+1/2, x'", "61": "'-z+1/2, x+1/2, -y'", "62": "'z+1/2, y+1/2, x'", "63": "'-z+1/2, -x+1/2, y'", "64": "'z+1/2, -y+1/2, -x'", "65": "'y+1/2, z+1/2, x'", "66": "'-x+1/2, -z+1/2, y'", "67": "'-y+1/2, z+1/2, -x'", "68": "'x+1/2, -z+1/2, -y'", "69": "'-y+1/2, -z+1/2, x'", "7": "'-x, y, -z'", "70": "'x+1/2, z+1/2, y'", "71": "'y+1/2, -z+1/2, -x'", "72": "'-x+1/2, z+1/2, -y'", "73": "'x, y+1/2, z+1/2'", "74": "'y, -x+1/2, -z+1/2'", "75": "'-x, -y+1/2, z+1/2'", "76": "'-y, x+1/2, -z+1/2'", "77": "'x, -y+1/2, -z+1/2'", "78": "'y, x+1/2, z+1/2'", "79": "'-x, y+1/2, -z+1/2'", "8": "'-y, -x, z'", "80": "'-y, -x+1/2, z+1/2'", "81": "'z, x+1/2, y+1/2'", "82": "'-z, y+1/2, -x+1/2'", "83": "'z, -x+1/2, -y+1/2'", "84": "'-z, -y+1/2, x+1/2'", "85": "'-z, x+1/2, -y+1/2'", "86": "'z, y+1/2, x+1/2'", "87": "'-z, -x+1/2, y+1/2'", "88": "'z, -y+1/2, -x+1/2'", "89": "'y, z+1/2, x+1/2'", "9": "'z, x, y'", "90": "'-x, -z+1/2, y+1/2'", "91": "'-y, z+1/2, -x+1/2'", "92": "'x, -z+1/2, -y+1/2'", "93": "'-y, -z+1/2, x+1/2'", "94": "'x, z+1/2, y+1/2'", "95": "'y, -z+1/2, -x+1/2'", "96": "'-x, z+1/2, -y+1/2'"}, "hash": "4196975880938593363401811761685104598918263527205555693064535762981553598459341119596728002334605977606409667591091742231119352557280049948072227528319848", "id": "MD_4196975880938593363401811"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1002134389606115848258190
|
10021343896061158482581902559828996687971474819883762153975270820228766143104743126400820421919343567194066587077729076810631698592843258278414465132047113
| 2025-04-16T17:15:37
|
DS_r2r8k3fyb6ny_0
| 1
|
VASP
|
DFT-PBE
| null |
[] |
[] | null | null | null | -0.07
| null | null | null | null | null |
CO_5954892324552014945893036
|
595489232455201494589303698951222586280714547353640111548733371818720682536016384517221551533013007714354770898948223410552414097052772065512970142163028
|
9843858065499947001967348722672316752931615257713197317127290226286884407887639753371327586645264605299429388041346773499042174525419501146824175543089213
|
[
[
6.96583632,
0,
0
],
[
3.482918160000001,
6.0325912117243075,
0
],
[
3.482918160000001,
2.0108637372414364,
5.687581538582172
]
] |
[
[
0,
0,
0
],
[
6.965836320000001,
4.021727474482872,
2.843790769291086
],
[
1.7414590800000005,
1.0054318686207182,
2.843790769291086
],
[
5.224377240000001,
1.0054318686207182,
2.843790769291086
],
[
5.224377240000001,
3.0162956058621537,
0
],
[
1.7414590800000005,
3.0162956058621537,
0
],
[
3.482918160000001,
4.021727474482872,
2.843790769291086
],
[
3.48291816,
0,
0
],
[
10.448754480000002,
6.0325912117243075,
4.265686153936629
],
[
3.4829181600000005,
2.010863737241436,
1.421895384645543
]
] |
[
true,
true,
true
] |
BrPdS6Sc2
|
BrPdS6Sc2
|
A6B2CD
|
[
"Br",
"Pd",
"S",
"Sc"
] |
[
0.1,
0.1,
0.6,
0.2
] |
[
35,
46,
16,
16,
16,
16,
16,
16,
21,
21
] | 10
| 4
| 0
|
[
0,
0,
0
] |
[
"carolina_materials_170937"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/8421/MD_9968566583375231509238421.json
| null |
{"_cell_formula_units_Z": "1", "_cell_volume": "239.00379630", "_chemical_formula_structural": "Sc2PdS6Br", "_chemical_formula_sum": "'Sc2 Pd1 S6 Br1'", "_symmetry_Int_Tables_number": "225", "_symmetry_space_group_name_H-M": "Fm-3m", "formula_pretty": "'Sc2Pd1S6Br1'", "symmetry_dict": {"1": "'x, y, z'", "10": "'-y, -x, x+y+z'", "11": "'-x, -z, -y'", "12": "'x, z, y'", "13": "'z, -x-y-z, x'", "14": "'-z, x+y+z, -x'", "15": "'x+y+z, -y, -z'", "16": "'-x-y-z, y, z'", "17": "'y, z, x'", "18": "'-y, -z, -x'", "19": "'-x, x+y+z, -z'", "2": "'-x, -y, -z'", "20": "'x, -x-y-z, z'", "21": "'z, y, -x-y-z'", "22": "'-z, -y, x+y+z'", "23": "'x+y+z, -x, -y'", "24": "'-x-y-z, x, y'", "25": "'x, -x-y-z, y'", "26": "'-x, x+y+z, -y'", "27": "'-z, -y, -x'", "28": "'z, y, x'", "29": "'-x-y-z, x, z'", "3": "'-z, -x, x+y+z'", "30": "'x+y+z, -x, -z'", "31": "'-y, -z, x+y+z'", "32": "'y, z, -x-y-z'", "33": "'z, x, y'", "34": "'-z, -x, -y'", "35": "'x+y+z, -z, -x'", "36": "'-x-y-z, z, x'", "37": "'y, -x-y-z, z'", "38": "'-y, x+y+z, -z'", "39": "'-x, -y, x+y+z'", "4": "'z, x, -x-y-z'", "40": "'x, y, -x-y-z'", "41": "'-x-y-z, y, x'", "42": "'x+y+z, -y, -x'", "43": "'-y, -x, -z'", "44": "'y, x, z'", "45": "'x, z, -x-y-z'", "46": "'-x, -z, x+y+z'", "47": "'-z, x+y+z, -y'", "48": "'z, -x-y-z, y'", "5": "'-x-y-z, z, y'", "6": "'x+y+z, -z, -y'", "7": "'-y, x+y+z, -x'", "8": "'y, -x-y-z, x'", "9": "'y, x, -x-y-z'"}, "hash": "9968566583375231509238421017851893143527665935360643374579338626452161548612140993678758195775574234701881947732363741239086875979635714479114432008138769", "id": "MD_9968566583375231509238421"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1002187785763505022431498
|
1002187785763505022431498240446315290132279484782393666987990847958699919418827307656405986506286824618543117443934494718880857035332577516603992442938682
| 2025-04-16T18:30:57
|
DS_r2r8k3fyb6ny_0
| 1
|
VASP
|
DFT-PBE
| null |
[] |
[] | null | null | null | 1.234
| null | null | null | null | null |
CO_9636566300761258637133025
|
9636566300761258637133025259615403296362253429664195207009418020849199299274154970538172389490667473475960688856103315520928406789862445355483005458236327
|
1083649154717291189851307295340370485302858288697282024093867640036981428277203048371258423788695005976943660897463338393182493288555420426151402613506903
|
[
[
10.55653732,
0,
0
],
[
0,
10.55653732,
0
],
[
0,
0,
10.55653732
]
] |
[
[
5.231826968672005,
2.63913433,
2.63913433
],
[
2.63913433,
2.63913433,
0.0464416913279956
],
[
0.0464416913279956,
2.63913433,
2.63913433
],
[
2.63913433,
2.63913433,
5.231826968672005
],
[
2.63913433,
5.231826968672005,
2.63913433
],
[
2.63913433,
0.0464416913279956,
2.63913433
],
[
5.231826968672005,
7.91740299,
7.91740299
],
[
2.63913433,
7.91740299,
5.3247103513279965
],
[
0.0464416913279956,
7.91740299,
7.91740299
],
[
2.63913433,
7.91740299,
10.510095628672005
],
[
2.63913433,
10.510095628672005,
7.91740299
],
[
2.63913433,
5.3247103513279965,
7.91740299
],
[
10.510095628672005,
2.63913433,
7.91740299
],
[
7.91740299,
2.63913433,
5.3247103513279965
],
[
5.3247103513279965,
2.63913433,
7.91740299
],
[
7.91740299,
2.63913433,
10.510095628672005
],
[
7.91740299,
5.231826968672005,
7.91740299
],
[
7.91740299,
0.0464416913279956,
7.91740299
],
[
10.510095628672005,
7.91740299,
2.63913433
],
[
7.91740299,
7.91740299,
0.0464416913279956
],
[
5.3247103513279965,
7.91740299,
2.63913433
],
[
7.91740299,
7.91740299,
5.231826968672005
],
[
7.91740299,
10.510095628672005,
2.63913433
],
[
7.91740299,
5.3247103513279965,
2.63913433
],
[
5.27826866,
0,
0
],
[
5.27826866,
5.27826866,
5.27826866
],
[
0,
0,
5.27826866
],
[
0,
5.27826866,
0
],
[
2.63913433,
2.63913433,
7.91740299
],
[
2.63913433,
7.91740299,
2.63913433
],
[
7.91740299,
2.63913433,
2.63913433
],
[
7.91740299,
7.91740299,
7.91740299
],
[
2.63913433,
2.63913433,
2.63913433
],
[
2.63913433,
7.91740299,
7.91740299
],
[
7.91740299,
2.63913433,
7.91740299
],
[
7.91740299,
7.91740299,
2.63913433
]
] |
[
true,
true,
true
] |
Au4Na24Sr4W4
|
AuNa6SrW
|
A6BCD
|
[
"Au",
"Na",
"Sr",
"W"
] |
[
0.1111111111111111,
0.6666666666666666,
0.1111111111111111,
0.1111111111111111
] |
[
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
38,
38,
38,
38,
74,
74,
74,
74,
79,
79,
79,
79
] | 36
| 4
| 0
|
[
0,
0,
0
] |
[
"carolina_materials_165577"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/3986/MD_1015791957115239288733986.json
| null |
{"_cell_formula_units_Z": "4", "_cell_volume": "1176.42558807", "_chemical_formula_structural": "Na6SrWAu", "_chemical_formula_sum": "'Na24 Sr4 W4 Au4'", "_symmetry_Int_Tables_number": "216", "_symmetry_space_group_name_H-M": "F-43m", "formula_pretty": "'Na24Sr4W4Au4'", "symmetry_dict": {"1": "'x, y, z'", "10": "'-z, y, -x'", "11": "'z, -x, -y'", "12": "'-z, -y, x'", "13": "'-z, x, -y'", "14": "'z, y, x'", "15": "'-z, -x, y'", "16": "'z, -y, -x'", "17": "'y, z, x'", "18": "'-x, -z, y'", "19": "'-y, z, -x'", "2": "'y, -x, -z'", "20": "'x, -z, -y'", "21": "'-y, -z, x'", "22": "'x, z, y'", "23": "'y, -z, -x'", "24": "'-x, z, -y'", "25": "'x+1/2, y+1/2, z'", "26": "'y+1/2, -x+1/2, -z'", "27": "'-x+1/2, -y+1/2, z'", "28": "'-y+1/2, x+1/2, -z'", "29": "'x+1/2, -y+1/2, -z'", "3": "'-x, -y, z'", "30": "'y+1/2, x+1/2, z'", "31": "'-x+1/2, y+1/2, -z'", "32": "'-y+1/2, -x+1/2, z'", "33": "'z+1/2, x+1/2, y'", "34": "'-z+1/2, y+1/2, -x'", "35": "'z+1/2, -x+1/2, -y'", "36": "'-z+1/2, -y+1/2, x'", "37": "'-z+1/2, x+1/2, -y'", "38": "'z+1/2, y+1/2, x'", "39": "'-z+1/2, -x+1/2, y'", "4": "'-y, x, -z'", "40": "'z+1/2, -y+1/2, -x'", "41": "'y+1/2, z+1/2, x'", "42": "'-x+1/2, -z+1/2, y'", "43": "'-y+1/2, z+1/2, -x'", "44": "'x+1/2, -z+1/2, -y'", "45": "'-y+1/2, -z+1/2, x'", "46": "'x+1/2, z+1/2, y'", "47": "'y+1/2, -z+1/2, -x'", "48": "'-x+1/2, z+1/2, -y'", "49": "'x+1/2, y, z+1/2'", "5": "'x, -y, -z'", "50": "'y+1/2, -x, -z+1/2'", "51": "'-x+1/2, -y, z+1/2'", "52": "'-y+1/2, x, -z+1/2'", "53": "'x+1/2, -y, -z+1/2'", "54": "'y+1/2, x, z+1/2'", "55": "'-x+1/2, y, -z+1/2'", "56": "'-y+1/2, -x, z+1/2'", "57": "'z+1/2, x, y+1/2'", "58": "'-z+1/2, y, -x+1/2'", "59": "'z+1/2, -x, -y+1/2'", "6": "'y, x, z'", "60": "'-z+1/2, -y, x+1/2'", "61": "'-z+1/2, x, -y+1/2'", "62": "'z+1/2, y, x+1/2'", "63": "'-z+1/2, -x, y+1/2'", "64": "'z+1/2, -y, -x+1/2'", "65": "'y+1/2, z, x+1/2'", "66": "'-x+1/2, -z, y+1/2'", "67": "'-y+1/2, z, -x+1/2'", "68": "'x+1/2, -z, -y+1/2'", "69": "'-y+1/2, -z, x+1/2'", "7": "'-x, y, -z'", "70": "'x+1/2, z, y+1/2'", "71": "'y+1/2, -z, -x+1/2'", "72": "'-x+1/2, z, -y+1/2'", "73": "'x, y+1/2, z+1/2'", "74": "'y, -x+1/2, -z+1/2'", "75": "'-x, -y+1/2, z+1/2'", "76": "'-y, x+1/2, -z+1/2'", "77": "'x, -y+1/2, -z+1/2'", "78": "'y, x+1/2, z+1/2'", "79": "'-x, y+1/2, -z+1/2'", "8": "'-y, -x, z'", "80": "'-y, -x+1/2, z+1/2'", "81": "'z, x+1/2, y+1/2'", "82": "'-z, y+1/2, -x+1/2'", "83": "'z, -x+1/2, -y+1/2'", "84": "'-z, -y+1/2, x+1/2'", "85": "'-z, x+1/2, -y+1/2'", "86": "'z, y+1/2, x+1/2'", "87": "'-z, -x+1/2, y+1/2'", "88": "'z, -y+1/2, -x+1/2'", "89": "'y, z+1/2, x+1/2'", "9": "'z, x, y'", "90": "'-x, -z+1/2, y+1/2'", "91": "'-y, z+1/2, -x+1/2'", "92": "'x, -z+1/2, -y+1/2'", "93": "'-y, -z+1/2, x+1/2'", "94": "'x, z+1/2, y+1/2'", "95": "'y, -z+1/2, -x+1/2'", "96": "'-x, z+1/2, -y+1/2'"}, "hash": "1015791957115239288733986290862953313237937842208859132326162312176453427744146427958287515318094648860837793750850549220863172511241942508928220261185004", "id": "MD_1015791957115239288733986"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1002178578207536456787785
|
10021785782075364567877853371111624748571220545315690406979428360719111978009249886117310125225191040637351767059995979713622406387071147920851104268141624
| 2025-04-16T17:19:09
|
DS_r2r8k3fyb6ny_0
| 1
|
VASP
|
DFT-PBE
| null |
[] |
[] | null | null | null | -1.229
| null | null | null | null | null |
CO_1002377976385991423514321
|
10023779763859914235143216132693124671952455390205659731557177558252526186654678360330438366882392156628510413127179584395184231659909037147131670326333972
|
10527104289179533281557910019927722247972895694785013843341059951288392951248660208568374403494284476885555084677244737923505917273048047119419169693120740
|
[
[
4.61162918,
0,
0
],
[
2.3058145900000007,
3.9937880227135993,
0
],
[
2.3058145900000007,
1.3312626742378668,
3.7653794579765325
]
] |
[
[
4.611629180000001,
3.914390718064449,
2.7678922209570507
],
[
4.61162918,
1.4106599788870173,
0.9974872370194819
],
[
5.695776392181824,
3.288458033270091,
0.9974872370194819
],
[
3.527481967818178,
2.0365926636813754,
2.7678922209570507
],
[
5.695776392181824,
2.0365926636813754,
2.7678922209570507
],
[
3.5274819678181784,
3.288458033270091,
0.9974872370194819
],
[
4.611629180000001,
2.662525348475733,
1.8826897289882663
],
[
6.917443770000001,
3.9937880227136,
2.8240345934823994
],
[
2.3058145900000007,
1.3312626742378666,
0.9413448644941331
],
[
0,
0,
0
]
] |
[
true,
true,
true
] |
H6LiRe2Ti
|
H6LiRe2Ti
|
A6B2CD
|
[
"H",
"Li",
"Re",
"Ti"
] |
[
0.6,
0.1,
0.2,
0.1
] |
[
1,
1,
1,
1,
1,
1,
3,
75,
75,
22
] | 10
| 4
| 0
|
[
0,
0,
0
] |
[
"carolina_materials_99485"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/9103/MD_1125097898158849405549103.json
| null |
{"_cell_formula_units_Z": "1", "_cell_volume": "69.35026691", "_chemical_formula_structural": "LiTi(ReH3)2", "_chemical_formula_sum": "'Li1 Ti1 Re2 H6'", "_symmetry_Int_Tables_number": "225", "_symmetry_space_group_name_H-M": "Fm-3m", "formula_pretty": "'Li1Ti1Re2H6'", "symmetry_dict": {"1": "'x, y, z'", "10": "'-y, -x, x+y+z'", "11": "'-x, -z, -y'", "12": "'x, z, y'", "13": "'z, -x-y-z, x'", "14": "'-z, x+y+z, -x'", "15": "'x+y+z, -y, -z'", "16": "'-x-y-z, y, z'", "17": "'y, z, x'", "18": "'-y, -z, -x'", "19": "'-x, x+y+z, -z'", "2": "'-x, -y, -z'", "20": "'x, -x-y-z, z'", "21": "'z, y, -x-y-z'", "22": "'-z, -y, x+y+z'", "23": "'x+y+z, -x, -y'", "24": "'-x-y-z, x, y'", "25": "'x, -x-y-z, y'", "26": "'-x, x+y+z, -y'", "27": "'-z, -y, -x'", "28": "'z, y, x'", "29": "'-x-y-z, x, z'", "3": "'-z, -x, x+y+z'", "30": "'x+y+z, -x, -z'", "31": "'-y, -z, x+y+z'", "32": "'y, z, -x-y-z'", "33": "'z, x, y'", "34": "'-z, -x, -y'", "35": "'x+y+z, -z, -x'", "36": "'-x-y-z, z, x'", "37": "'y, -x-y-z, z'", "38": "'-y, x+y+z, -z'", "39": "'-x, -y, x+y+z'", "4": "'z, x, -x-y-z'", "40": "'x, y, -x-y-z'", "41": "'-x-y-z, y, x'", "42": "'x+y+z, -y, -x'", "43": "'-y, -x, -z'", "44": "'y, x, z'", "45": "'x, z, -x-y-z'", "46": "'-x, -z, x+y+z'", "47": "'-z, x+y+z, -y'", "48": "'z, -x-y-z, y'", "5": "'-x-y-z, z, y'", "6": "'x+y+z, -z, -y'", "7": "'-y, x+y+z, -x'", "8": "'y, -x-y-z, x'", "9": "'y, x, -x-y-z'"}, "hash": "11250978981588494055491033421434390537504506397380688516225297501060253373259683679633893880308485332353449437944587152867344712100071279966417527484456565", "id": "MD_1125097898158849405549103"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1002164824649287849179250
|
10021648246492878491792508151944394772647326252202260990886740854629705090438465040633259880728104405217240515811152296475078730689056982533338089259584720
| 2025-04-17T18:26:41
|
DS_r2r8k3fyb6ny_0
| 1
|
VASP
|
DFT-PBE
| null |
[] |
[] | null | null | null | 0.611
| null | null | null | null | null |
CO_7504166012119545871075467
|
7504166012119545871075467019490444130024625955109572428110912697351490066780926546947541898035448028484907525019116952100524021032023410557799817246276952
|
8630543571174292069162290704392531079764998725474118209993840834409157658481380597069784523284890901830155318367585167328687393205250494141332661658156735
|
[
[
7.35668741,
0,
0
],
[
3.678343704723792,
6.371077341989207,
0
],
[
3.678342975276195,
2.1236925877120303,
6.00670971970701
]
] |
[
[
7.35668687076324,
6.274920729161276,
4.4370392189738395
],
[
7.356687219236747,
2.2198492005399615,
1.5696705007331706
],
[
9.112584901333653,
5.261152796746177,
1.5696705007331706
],
[
5.600789188666334,
3.23361713295506,
4.4370392189738395
],
[
9.112584553123847,
3.23361713295506,
4.4370392189738395
],
[
5.60078953687614,
5.261152796746177,
1.5696705007331706
],
[
11.035030567499991,
6.371077447275928,
4.5050322897802575
],
[
3.678343522499997,
2.1236924824253096,
1.5016774299267526
],
[
7.356687044999994,
4.247384964850619,
3.003354859853505
],
[
0,
0,
0
]
] |
[
true,
true,
true
] |
Al6Pb2SeTe
|
Al6Pb2SeTe
|
A6B2CD
|
[
"Al",
"Pb",
"Se",
"Te"
] |
[
0.6,
0.2,
0.1,
0.1
] |
[
13,
13,
13,
13,
13,
13,
82,
82,
34,
52
] | 10
| 4
| 0
|
[
0,
0,
0
] |
[
"carolina_materials_198535"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/2635/MD_3465234870191872184992635.json
| null |
{"_cell_formula_units_Z": "1", "_cell_volume": "281.53463135", "_chemical_formula_structural": "Al6TePb2Se", "_chemical_formula_sum": "'Al6 Te1 Pb2 Se1'", "_symmetry_Int_Tables_number": "225", "_symmetry_space_group_name_H-M": "Fm-3m", "formula_pretty": "'Al6Te1Pb2Se1'", "symmetry_dict": {"1": "'x, y, z'", "10": "'-y, -x, x+y+z'", "11": "'-x, -z, -y'", "12": "'x, z, y'", "13": "'z, -x-y-z, x'", "14": "'-z, x+y+z, -x'", "15": "'x+y+z, -y, -z'", "16": "'-x-y-z, y, z'", "17": "'y, z, x'", "18": "'-y, -z, -x'", "19": "'-x, x+y+z, -z'", "2": "'-x, -y, -z'", "20": "'x, -x-y-z, z'", "21": "'z, y, -x-y-z'", "22": "'-z, -y, x+y+z'", "23": "'x+y+z, -x, -y'", "24": "'-x-y-z, x, y'", "25": "'x, -x-y-z, y'", "26": "'-x, x+y+z, -y'", "27": "'-z, -y, -x'", "28": "'z, y, x'", "29": "'-x-y-z, x, z'", "3": "'-z, -x, x+y+z'", "30": "'x+y+z, -x, -z'", "31": "'-y, -z, x+y+z'", "32": "'y, z, -x-y-z'", "33": "'z, x, y'", "34": "'-z, -x, -y'", "35": "'x+y+z, -z, -x'", "36": "'-x-y-z, z, x'", "37": "'y, -x-y-z, z'", "38": "'-y, x+y+z, -z'", "39": "'-x, -y, x+y+z'", "4": "'z, x, -x-y-z'", "40": "'x, y, -x-y-z'", "41": "'-x-y-z, y, x'", "42": "'x+y+z, -y, -x'", "43": "'-y, -x, -z'", "44": "'y, x, z'", "45": "'x, z, -x-y-z'", "46": "'-x, -z, x+y+z'", "47": "'-z, x+y+z, -y'", "48": "'z, -x-y-z, y'", "5": "'-x-y-z, z, y'", "6": "'x+y+z, -z, -y'", "7": "'-y, x+y+z, -x'", "8": "'y, -x-y-z, x'", "9": "'y, x, -x-y-z'"}, "hash": "3465234870191872184992635023043455069800871697316630862605703636714051912851556770065856091583921383836166791343477985901146954522030875688274398050789440", "id": "MD_3465234870191872184992635"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1002158690284840475712685
|
10021586902848404757126855713284279472121211002919517123937557769888997813631000081706827570973104579800624730886347983403318864383881526607569384400746014
| 2025-04-16T20:41:25
|
DS_r2r8k3fyb6ny_0
| 1
|
VASP
|
DFT-PBE
| null |
[] |
[] | null | null | null | 0.84
| null | null | null | null | null |
CO_1290844288407295648465490
|
12908442884072956484654901012239153027867824494409328648027301841357551737785867886599005831108154970813585260214915197013406030443661458433013254793443101
|
8781814439839751744728568776681631730104647305857812086783764820328546934946883718980216253511745625140505733401039151801309587239180464617297257151282056
|
[
[
6.55878171,
0,
0
],
[
3.279390855000001,
5.68007157873674,
0
],
[
3.279390855000001,
1.8933571929122472,
5.355222841266303
]
] |
[
[
9.838172565,
5.68007157873674,
4.016417130949727
],
[
3.2793908550000004,
1.8933571929122468,
1.3388057103165758
],
[
0,
0,
0
],
[
6.558781710000001,
3.7867143858244936,
2.6776114206331516
],
[
6.558781710000001,
5.712564844741486,
4.039393339684581
],
[
6.55878171,
1.8608639269075007,
1.3158295015817216
],
[
8.226617131312036,
4.74963961528299,
1.3158295015817216
],
[
4.8909462886879655,
2.823789156365997,
4.039393339684581
],
[
8.226617131312036,
2.823789156365997,
4.039393339684581
],
[
4.890946288687965,
4.74963961528299,
1.3158295015817216
]
] |
[
true,
true,
true
] |
Au2CuNbTi6
|
Au2CuNbTi6
|
A6B2CD
|
[
"Au",
"Cu",
"Nb",
"Ti"
] |
[
0.2,
0.1,
0.1,
0.6
] |
[
79,
79,
29,
41,
22,
22,
22,
22,
22,
22
] | 10
| 4
| 0
|
[
0,
0,
0
] |
[
"carolina_materials_61206"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/0999/MD_1216430463887887878020999.json
| null |
{"_cell_formula_units_Z": "1", "_cell_volume": "199.50534367", "_chemical_formula_structural": "Ti6NbCuAu2", "_chemical_formula_sum": "'Ti6 Nb1 Cu1 Au2'", "_symmetry_Int_Tables_number": "225", "_symmetry_space_group_name_H-M": "Fm-3m", "formula_pretty": "'Ti6Nb1Cu1Au2'", "symmetry_dict": {"1": "'x, y, z'", "10": "'-y, -x, x+y+z'", "11": "'-x, -z, -y'", "12": "'x, z, y'", "13": "'z, -x-y-z, x'", "14": "'-z, x+y+z, -x'", "15": "'x+y+z, -y, -z'", "16": "'-x-y-z, y, z'", "17": "'y, z, x'", "18": "'-y, -z, -x'", "19": "'-x, x+y+z, -z'", "2": "'-x, -y, -z'", "20": "'x, -x-y-z, z'", "21": "'z, y, -x-y-z'", "22": "'-z, -y, x+y+z'", "23": "'x+y+z, -x, -y'", "24": "'-x-y-z, x, y'", "25": "'x, -x-y-z, y'", "26": "'-x, x+y+z, -y'", "27": "'-z, -y, -x'", "28": "'z, y, x'", "29": "'-x-y-z, x, z'", "3": "'-z, -x, x+y+z'", "30": "'x+y+z, -x, -z'", "31": "'-y, -z, x+y+z'", "32": "'y, z, -x-y-z'", "33": "'z, x, y'", "34": "'-z, -x, -y'", "35": "'x+y+z, -z, -x'", "36": "'-x-y-z, z, x'", "37": "'y, -x-y-z, z'", "38": "'-y, x+y+z, -z'", "39": "'-x, -y, x+y+z'", "4": "'z, x, -x-y-z'", "40": "'x, y, -x-y-z'", "41": "'-x-y-z, y, x'", "42": "'x+y+z, -y, -x'", "43": "'-y, -x, -z'", "44": "'y, x, z'", "45": "'x, z, -x-y-z'", "46": "'-x, -z, x+y+z'", "47": "'-z, x+y+z, -y'", "48": "'z, -x-y-z, y'", "5": "'-x-y-z, z, y'", "6": "'x+y+z, -z, -y'", "7": "'-y, x+y+z, -x'", "8": "'y, -x-y-z, x'", "9": "'y, x, -x-y-z'"}, "hash": "12164304638878878780209999980705774382689652454268485096616867933570132986140444153799418395239336710429352589503966370039682485169364409330169720048987024", "id": "MD_1216430463887887878020999"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1002154210247265197638158
|
10021542102472651976381588760864495492470936734107764669093265850833502776155360533149028039385700143730207356028732566384379940271115896842993939077374917
| 2025-04-17T17:45:49
|
DS_r2r8k3fyb6ny_0
| 1
|
VASP
|
DFT-PBE
| null |
[] |
[] | null | null | null | 3.315
| null | null | null | null | null |
CO_7723823229585399861199735
|
7723823229585399861199735043059516877047955446141408299767567546330483909856669005690741986299434905374180532841167453456672584120368414358178890048655409
|
9153345658520910944201173890042886118694956325697048790928909913933194920641932931258192835164332058212629672581843029383467649877980900699986683187349832
|
[
[
6.09509686,
0,
0
],
[
3.047548430000001,
5.278508719286763,
0
],
[
3.047548430000001,
1.7595029064289216,
4.976625746613318
]
] |
[
[
6.095096860000001,
5.263641412388252,
3.72195653643407
],
[
6.09509686,
1.7743702133274317,
1.2546692101792478
],
[
7.605995609540031,
4.391323612623047,
1.2546692101792478
],
[
4.584198110459971,
2.646688013092637,
3.72195653643407
],
[
7.605995609540031,
2.646688013092637,
3.72195653643407
],
[
4.584198110459971,
4.391323612623047,
1.2546692101792478
],
[
9.142645290000003,
5.278508719286764,
3.7324693099599884
],
[
3.0475484300000004,
1.7595029064289212,
1.2441564366533295
],
[
0,
0,
0
],
[
6.095096860000001,
3.5190058128578423,
2.488312873306659
]
] |
[
true,
true,
true
] |
C6Cu2InSn
|
C6Cu2InSn
|
A6B2CD
|
[
"C",
"Cu",
"In",
"Sn"
] |
[
0.6,
0.2,
0.1,
0.1
] |
[
6,
6,
6,
6,
6,
6,
29,
29,
49,
50
] | 10
| 4
| 0
|
[
0,
0,
0
] |
[
"carolina_materials_32908"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/7387/MD_1102558130279456061567387.json
| null |
{"_cell_formula_units_Z": "1", "_cell_volume": "160.11308890", "_chemical_formula_structural": "InCu2SnC6", "_chemical_formula_sum": "'In1 Cu2 Sn1 C6'", "_symmetry_Int_Tables_number": "225", "_symmetry_space_group_name_H-M": "Fm-3m", "formula_pretty": "'In1Cu2Sn1C6'", "symmetry_dict": {"1": "'x, y, z'", "10": "'-y, -x, x+y+z'", "11": "'-x, -z, -y'", "12": "'x, z, y'", "13": "'z, -x-y-z, x'", "14": "'-z, x+y+z, -x'", "15": "'x+y+z, -y, -z'", "16": "'-x-y-z, y, z'", "17": "'y, z, x'", "18": "'-y, -z, -x'", "19": "'-x, x+y+z, -z'", "2": "'-x, -y, -z'", "20": "'x, -x-y-z, z'", "21": "'z, y, -x-y-z'", "22": "'-z, -y, x+y+z'", "23": "'x+y+z, -x, -y'", "24": "'-x-y-z, x, y'", "25": "'x, -x-y-z, y'", "26": "'-x, x+y+z, -y'", "27": "'-z, -y, -x'", "28": "'z, y, x'", "29": "'-x-y-z, x, z'", "3": "'-z, -x, x+y+z'", "30": "'x+y+z, -x, -z'", "31": "'-y, -z, x+y+z'", "32": "'y, z, -x-y-z'", "33": "'z, x, y'", "34": "'-z, -x, -y'", "35": "'x+y+z, -z, -x'", "36": "'-x-y-z, z, x'", "37": "'y, -x-y-z, z'", "38": "'-y, x+y+z, -z'", "39": "'-x, -y, x+y+z'", "4": "'z, x, -x-y-z'", "40": "'x, y, -x-y-z'", "41": "'-x-y-z, y, x'", "42": "'x+y+z, -y, -x'", "43": "'-y, -x, -z'", "44": "'y, x, z'", "45": "'x, z, -x-y-z'", "46": "'-x, -z, x+y+z'", "47": "'-z, x+y+z, -y'", "48": "'z, -x-y-z, y'", "5": "'-x-y-z, z, y'", "6": "'x+y+z, -z, -y'", "7": "'-y, x+y+z, -x'", "8": "'y, -x-y-z, x'", "9": "'y, x, -x-y-z'"}, "hash": "11025581302794560615673872128882788625039084134164097313115897485399609029998062922509598632885039371648132803239560083872587289659070270482554613282031661", "id": "MD_1102558130279456061567387"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1002138607085544760264189
|
10021386070855447602641894151441262812450681606109222954299113188609302991188788775009409497390344296893129234361659466532981585643040281257993917089080128
| 2025-04-16T17:43:28
|
DS_r2r8k3fyb6ny_0
| 1
|
VASP
|
DFT-PBE
| null |
[] |
[] | null | null | null | 2.626
| null | null | null | null | null |
CO_1030537213841268848244003
|
10305372138412688482440031396837025170711659635237110396563682638363837808962679628092161775491407890919769451384645441884850871696919499537064658323547024
|
9397122845132548357746376588300741340168061031303679225043557263125622644764004830646612851191169202904262473418748976131253688493227376844560540416268134
|
[
[
6.33464718,
0,
0
],
[
3.167323590000001,
5.485965381891455,
0
],
[
3.167323590000001,
1.828655127297152,
5.172217763853461
]
] |
[
[
1.5836617950000005,
0.914327563648576,
2.5861088819267306
],
[
4.750985385000001,
0.914327563648576,
2.5861088819267306
],
[
4.750985385000001,
2.7429826909457273,
0
],
[
1.5836617950000005,
2.7429826909457273,
0
],
[
3.167323590000001,
3.6573102545943033,
2.5861088819267306
],
[
3.16732359,
0,
0
],
[
0,
0,
0
],
[
6.334647180000001,
3.6573102545943033,
2.5861088819267306
],
[
9.501970770000002,
5.4859653818914556,
3.879163322890096
],
[
3.1673235900000005,
1.8286551272971516,
1.2930544409633653
]
] |
[
true,
true,
true
] |
Cr6FeTiY2
|
Cr6FeTiY2
|
A6B2CD
|
[
"Cr",
"Fe",
"Ti",
"Y"
] |
[
0.6,
0.1,
0.1,
0.2
] |
[
24,
24,
24,
24,
24,
24,
26,
22,
39,
39
] | 10
| 4
| 0
|
[
0,
0,
0
] |
[
"carolina_materials_66395"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/5332/MD_4180496250488378879755332.json
| null |
{"_cell_formula_units_Z": "1", "_cell_volume": "179.74312813", "_chemical_formula_structural": "Y2TiCr6Fe", "_chemical_formula_sum": "'Y2 Ti1 Cr6 Fe1'", "_symmetry_Int_Tables_number": "225", "_symmetry_space_group_name_H-M": "Fm-3m", "formula_pretty": "'Y2Ti1Cr6Fe1'", "symmetry_dict": {"1": "'x, y, z'", "10": "'-y, -x, x+y+z'", "11": "'-x, -z, -y'", "12": "'x, z, y'", "13": "'z, -x-y-z, x'", "14": "'-z, x+y+z, -x'", "15": "'x+y+z, -y, -z'", "16": "'-x-y-z, y, z'", "17": "'y, z, x'", "18": "'-y, -z, -x'", "19": "'-x, x+y+z, -z'", "2": "'-x, -y, -z'", "20": "'x, -x-y-z, z'", "21": "'z, y, -x-y-z'", "22": "'-z, -y, x+y+z'", "23": "'x+y+z, -x, -y'", "24": "'-x-y-z, x, y'", "25": "'x, -x-y-z, y'", "26": "'-x, x+y+z, -y'", "27": "'-z, -y, -x'", "28": "'z, y, x'", "29": "'-x-y-z, x, z'", "3": "'-z, -x, x+y+z'", "30": "'x+y+z, -x, -z'", "31": "'-y, -z, x+y+z'", "32": "'y, z, -x-y-z'", "33": "'z, x, y'", "34": "'-z, -x, -y'", "35": "'x+y+z, -z, -x'", "36": "'-x-y-z, z, x'", "37": "'y, -x-y-z, z'", "38": "'-y, x+y+z, -z'", "39": "'-x, -y, x+y+z'", "4": "'z, x, -x-y-z'", "40": "'x, y, -x-y-z'", "41": "'-x-y-z, y, x'", "42": "'x+y+z, -y, -x'", "43": "'-y, -x, -z'", "44": "'y, x, z'", "45": "'x, z, -x-y-z'", "46": "'-x, -z, x+y+z'", "47": "'-z, x+y+z, -y'", "48": "'z, -x-y-z, y'", "5": "'-x-y-z, z, y'", "6": "'x+y+z, -z, -y'", "7": "'-y, x+y+z, -x'", "8": "'y, -x-y-z, x'", "9": "'y, x, -x-y-z'"}, "hash": "4180496250488378879755332032875088639515959895670576586209918213464825259935853313435532194781643716225631690556865498588960291501686599139725362326898201", "id": "MD_4180496250488378879755332"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1002148133625239333717232
|
10021481336252393337172328009345361362740782781446708779255878855445222541501675352445427177474271494737817918056111892061015493763886282567109021191586479
| 2025-04-16T19:57:50
|
DS_r2r8k3fyb6ny_0
| 1
|
VASP
|
DFT-PBE
| null |
[] |
[] | null | null | null | 0.877
| null | null | null | null | null |
CO_9406148943797855668968236
|
9406148943797855668968236233163701076590928493848322907475415713787134815899518528527498229768129474218575417805736685839196540889111087165604017910267745
|
862277343398764641678708303170856352860873252711668209146766568960130573097020529254945697331040819194509065948850873324127298304166271431563791909049829
|
[
[
7.0784718,
0,
0
],
[
3.539235900000001,
6.130136398771761,
0
],
[
3.539235900000001,
2.0433787995905877,
5.779548022893326
]
] |
[
[
7.078471800000001,
4.086757599181174,
2.889774011446663
],
[
10.617707700000002,
6.130136398771762,
4.334661017169994
],
[
3.5392359000000004,
2.043378799590587,
1.4448870057233314
],
[
0,
0,
0
],
[
7.078471800000002,
6.134808216588842,
4.337964491228919
],
[
7.078471800000001,
2.0387069817735073,
1.4415835316644061
],
[
8.852135662911445,
5.1107829078850076,
1.4415835316644061
],
[
5.304807937088557,
3.062732290477341,
4.337964491228919
],
[
8.852135662911445,
3.062732290477341,
4.337964491228919
],
[
5.304807937088557,
5.1107829078850076,
1.4415835316644061
]
] |
[
true,
true,
true
] |
HgSc2TeTi6
|
HgSc2TeTi6
|
A6B2CD
|
[
"Hg",
"Sc",
"Te",
"Ti"
] |
[
0.1,
0.2,
0.1,
0.6
] |
[
80,
21,
21,
52,
22,
22,
22,
22,
22,
22
] | 10
| 4
| 0
|
[
0,
0,
0
] |
[
"carolina_materials_130190"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/1404/MD_1228840060920509417471404.json
| null |
{"_cell_formula_units_Z": "1", "_cell_volume": "250.78613393", "_chemical_formula_structural": "Sc2Ti6HgTe", "_chemical_formula_sum": "'Sc2 Ti6 Hg1 Te1'", "_symmetry_Int_Tables_number": "225", "_symmetry_space_group_name_H-M": "Fm-3m", "formula_pretty": "'Sc2Ti6Hg1Te1'", "symmetry_dict": {"1": "'x, y, z'", "10": "'-y, -x, x+y+z'", "11": "'-x, -z, -y'", "12": "'x, z, y'", "13": "'z, -x-y-z, x'", "14": "'-z, x+y+z, -x'", "15": "'x+y+z, -y, -z'", "16": "'-x-y-z, y, z'", "17": "'y, z, x'", "18": "'-y, -z, -x'", "19": "'-x, x+y+z, -z'", "2": "'-x, -y, -z'", "20": "'x, -x-y-z, z'", "21": "'z, y, -x-y-z'", "22": "'-z, -y, x+y+z'", "23": "'x+y+z, -x, -y'", "24": "'-x-y-z, x, y'", "25": "'x, -x-y-z, y'", "26": "'-x, x+y+z, -y'", "27": "'-z, -y, -x'", "28": "'z, y, x'", "29": "'-x-y-z, x, z'", "3": "'-z, -x, x+y+z'", "30": "'x+y+z, -x, -z'", "31": "'-y, -z, x+y+z'", "32": "'y, z, -x-y-z'", "33": "'z, x, y'", "34": "'-z, -x, -y'", "35": "'x+y+z, -z, -x'", "36": "'-x-y-z, z, x'", "37": "'y, -x-y-z, z'", "38": "'-y, x+y+z, -z'", "39": "'-x, -y, x+y+z'", "4": "'z, x, -x-y-z'", "40": "'x, y, -x-y-z'", "41": "'-x-y-z, y, x'", "42": "'x+y+z, -y, -x'", "43": "'-y, -x, -z'", "44": "'y, x, z'", "45": "'x, z, -x-y-z'", "46": "'-x, -z, x+y+z'", "47": "'-z, x+y+z, -y'", "48": "'z, -x-y-z, y'", "5": "'-x-y-z, z, y'", "6": "'x+y+z, -z, -y'", "7": "'-y, x+y+z, -x'", "8": "'y, -x-y-z, x'", "9": "'y, x, -x-y-z'"}, "hash": "12288400609205094174714047257668644346288072429527713562682273739596640642968364719017322867547314378986080065575889435921944603614547538467269080858848693", "id": "MD_1228840060920509417471404"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.