LeMaterial/LeMat-Bulk · Datasets at Hugging Face

[ "P", "Pt" ]

6

A5B

PPt5

P1 Pt5

2

[ 1, 1, 1 ]

3

[ [ 2.59472666, -4.4941984, 0 ], [ 2.59472666, 4.4941984, 0 ], [ 0, 0, 4.5779243 ] ]

agm005469031

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[{"mass": null, "name": "Pt", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pt"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}]

[ "P", "Pt", "Pt", "Pt", "Pt", "Pt" ]

2023-11-16 06:57:59

[ 0.16666666666666666, 0.8333333333333334 ]

[ [ 6.627108, 0, 0 ], [ 0, 6.627108, 0 ], [ 0, 0, 7.1900506 ] ]

-32.959876

[ 0.255, 0.047, 0.047, 0.096, 0.096, 0.096 ]

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0.910441

6.525623

pbe

true

1150315e591d84956752baed732dc6b1_191_P1Pt5

[ "H", "P", "Rb" ]

4

A2BC

HPRb2

Rb2 P1 H1

3

[ 1, 1, 1 ]

3

[ [ 4.6022727, 0.25818062, -0.23686999 ], [ -0.34764501, 5.41819424, -0.79078648 ], [ 0.23341975, 0.7625407, 5.42807738 ] ]

agm005629937

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[{"mass": null, "name": "H", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["H"]}, {"mass": null, "name": "Rb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rb"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}]

[ "Rb", "Rb", "P", "H" ]

2023-11-16 06:57:59

[ 0.25, 0.25, 0.5 ]

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-11.510813

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0

0.606501

pbe

true

c2c80dca7c65a6c8c16c2f06f275215f_8_Rb2P1H1

[ "B", "C", "Na" ]

30

A3B2C

B3CNa2

Na10 B15 C5

3

[ 1, 1, 1 ]

3

[ [ 7.2424648, -0.00137797, -2.65703158 ], [ 5.48061332, 4.734569, -2.65703157 ], [ 0.39531141, 0.14706278, 9.08153402 ] ]

agm006173336

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[{"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}, {"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}]

[ "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "B", "B", "B", "B", "B", "B", "B", "B", "B", "B", "B", "B", "B", "B", "B", "C", "C", "C", "C", "C" ]

2023-11-16 06:57:59

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-0.000073

5.120939

pbe

true

1984059c7d7f1941f8a5cfb2773ef97f_5_Na10B15C5

[ "B", "C", "Na" ]

30

A3B2C

B3CNa2

Na10 B15 C5

3

[ 1, 1, 1 ]

3

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[{"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}, {"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}]

[ "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "B", "B", "B", "B", "B", "B", "B", "B", "B", "B", "B", "B", "B", "B", "B", "C", "C", "C", "C", "C" ]

2023-11-16 06:57:59

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-0

7.090098

pbe

true

6026196593ff5e2474cb3a9bbea32a4a_38_Na10B15C5

[ "B", "C", "Na" ]

30

A6B5C4

B6C4Na5

Na10 B12 C8

3

[ 1, 1, 1 ]

3

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[{"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}, {"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}]

[ "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "B", "B", "B", "B", "B", "B", "B", "B", "B", "B", "B", "B", "C", "C", "C", "C", "C", "C", "C", "C" ]

2023-11-16 06:57:59

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[ "H", "P", "S" ]

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HPS

P1 H1 S1

3

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[ "P", "H", "S" ]

2023-11-16 06:57:59

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[ "Al", "B", "Ge", "H", "Na", "O" ]

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A12B4C4D3E3F

Al3BGe3H4Na4O12

Na8 Al6 Ge6 B2 H8 O24

6

[ 1, 1, 1 ]

3

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2023-11-16 06:57:59

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Al17B7H6Na2O62Si11

Al17 B7 H6 Na2 O62 Si11

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2019-10-23 08:54:36

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A30B6C6D3E3F

Al3B3Mg6NaO30Si6

Al3 B3 Mg6 Na1 O30 Si6

6

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mp-1221241

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2019-01-12 21:57:52

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[ "B", "C", "Na" ]

30

A8B5C2

B8C2Na5

Na10 B16 C4

3

[ 1, 1, 1 ]

3

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agm006173249

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2023-11-16 06:57:59

[ 0.5333333333333333, 0.13333333333333333, 0.3333333333333333 ]

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-150.967901

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68ee5fed4b872d294cd4c73e64048efb_2_Na10B16C4

[ "Al", "Ba", "H", "Mg", "O", "P" ]

23

A14B3C2D2EF

Al3BaH2MgO14P2

Ba1 Mg1 Al3 P2 H2 O14

6

[ 1, 1, 1 ]

3

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agm005223789

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[{"mass": null, "name": "H", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["H"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}, {"mass": null, "name": "Al", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Al"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}, {"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}]

[ "Ba", "Mg", "Al", "Al", "Al", "P", "P", "H", "H", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O" ]

2023-11-16 06:57:59

[ 0.13043478260869565, 0.043478260869565216, 0.08695652173913043, 0.043478260869565216, 0.6086956521739131, 0.08695652173913043 ]

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-153.213788

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3.069621

6.016079

pbe

true

364a631a135f4dd1d0056faa9ddc8d49_5_Ba1Mg1Al3P2H2O14

[ "Al", "Be", "Br", "Na", "O", "Si" ]

46

A24B8C7D4E2F

Al4BeBr2Na8O24Si7

Al4 Be1 Br2 Na8 O24 Si7

6

[ 1, 1, 1 ]

3

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mp-43188

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2019-10-23 09:29:24

[ 0.08695652173913043, 0.021739130434782608, 0.043478260869565216, 0.17391304347826086, 0.5217391304347826, 0.15217391304347827 ]

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-308.693754

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0

0.382833

pbe

true

fc754f97397bd7005aae07a3edb8ac52_81_Na8Be1Al4Si7Br2O24

[ "Al", "Ca", "Cr", "O", "Si", "Y" ]

80

A48B16C7D5E2F2

Al16Ca5Cr2O48Si2Y7

Al16 Ca5 Cr2 O48 Si2 Y7

6

[ 1, 1, 1 ]

3

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mp-534807

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2019-08-31 03:24:36

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2019-01-12 08:12:31

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2023-11-16 06:57:59

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0

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pbe

true

80a1a69badd397cd13cd9c938265f78d_161_P6H24Se2

[ "Cl", "Mg", "Os" ]

4

A2BC

Cl2MgOs

Mg1 Os1 Cl2

3

[ 1, 1, 1 ]

3

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agm002769200

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[ "Mg", "Os", "Cl", "Cl" ]

2023-11-16 06:57:59

[ 0.5, 0.25, 0.25 ]

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0.000017

2.796886

pbe

true

b30351222b044af8f754e1e113edae67_166_Mg1Os1Cl2

[ "B", "In", "Pu" ]

3

ABC

BInPu

B1 In1 Pu1

3

[ 1, 1, 1 ]

3

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oqmd-7000741

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[ "B", "In", "Pu" ]

2024-11-01 00:00:00

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5.32169

null

pbe

true

8c22669ba4e1dde6a4708c35b449c1a6_216_Pu1In1B1

[ "Al", "Ge", "Na", "O", "S", "Si" ]

234

A48B10C7D5E4F4

Al4Ge4Na10O48S5Si7

Al12 Ge12 Na30 O144 S15 Si21

6

[ 1, 1, 1 ]

3

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mp-2715922

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2022-06-30 11:02:43

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0

4.233161

pbe

true

e4b24877efd3b867204f39f0da6f143f_1_Na30Al12Si21Ge12S15O144

[ "Al", "H", "K", "Na", "O", "Si" ]

84

A24B6C6D4EF

Al6H4KNaO24Si6

Al12 H8 K2 Na2 O48 Si12

6

[ 1, 1, 1 ]

3

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2019-01-12 02:14:37

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pbe

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bcdfd610c1751d9977b0b99f8a0b21d4_13_K2Na2Al12Si12H8O48

[ "Al", "H", "K", "Na", "O", "Si" ]

168

A24B6C6D4EF

Al6H4KNaO24Si6

Al24 H16 K4 Na4 O96 Si24

6

[ 1, 1, 1 ]

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[{"mass": null, "name": "Al", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Al"]}, {"mass": null, "name": "H", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["H"]}, {"mass": null, "name": "K", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["K"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Si", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Si"]}]

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2019-01-12 05:19:54

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0

2.412174

pbe

true

c3c8ca6f58cde850d71bd8942cd13aad_3_K4Na4Al24Si24H16O96

[ "Al", "H", "Mg", "Na", "O", "P" ]

90

A24B10C5D4EF

Al5H10MgNaO24P4

Al10 H20 Mg2 Na2 O48 P8

6

[ 1, 1, 1 ]

3

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mp-1210892

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[{"mass": null, "name": "Al", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Al"]}, {"mass": null, "name": "H", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["H"]}, {"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}]

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2019-03-27 20:53:10

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[ "Al", "Hf", "Na", "O", "P", "S" ]

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2022-06-30 08:06:09

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0

1.558854

pbe

true

63fa160355f913840659f64b4841b794_1_Na3Hf6Al6P9S9O72

[ "Al", "La", "Na", "O", "S", "Si" ]

246

A48B14C7D5E4F4

Al4La4Na14O48S5Si7

Al12 La12 Na42 O144 S15 Si21

6

[ 1, 1, 1 ]

3

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2022-06-30 02:38:22

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0

5.880211

pbe

true

0f55febc097c16ce547c42084384e0f0_1_Na42La12Al12Si21S15O144

[ "H", "P", "Te" ]

6

ABC

HPTe

Te2 P2 H2

3

[ 1, 1, 1 ]

3

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agm002083994

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[ "Te", "Te", "P", "P", "H", "H" ]

2023-11-16 06:57:59

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-23.042107

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0

0.756772

pbe

true

752cef8cb51bb14eee2e6ed862e30b62_1_Te2P2H2

[ "Al", "Li", "Na", "O", "P", "Ti" ]

40

A24B6C4D3E2F

AlLi4Na2O24P6Ti3

Al1 Li4 Na2 O24 P6 Ti3

6

[ 1, 1, 1 ]

3

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mp-769069

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[{"mass": null, "name": "Al", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Al"]}, {"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}, {"mass": null, "name": "Ti", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ti"]}]

[ "Na", "Na", "Li", "Li", "Li", "Li", "Ti", "Ti", "Ti", "Al", "P", "P", "P", "P", "P", "P", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O" ]

2014-02-17 05:14:05

[ 0.025, 0.1, 0.05, 0.6, 0.15, 0.075 ]

[]

-286.064117

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[]

2.676

5.011568

pbe

true

88dc51d8525ed3efb4ece1dcd169b2b0_1_Na2Li4Ti3Al1P6O24

[ "Cl", "Mg", "P" ]

4

A2BC

ClMgP2

Mg1 P2 Cl1

3

[ 1, 1, 1 ]

3

[ [ 5.21179892, 0.08842671, 0 ], [ -3.37564542, 3.97186169, 0 ], [ 0, 0, 4.63864837 ] ]

agm003924472

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[{"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}]

[ "Cl", "Mg", "P", "P" ]

2023-11-16 06:57:59

[ 0.25, 0.25, 0.5 ]

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-14.280846

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0

1.387885

pbe

true

991f4958d8b8437e4e3106acc9df34ef_65_Mg1P2Cl1

[ "Al", "Na", "O", "P", "S", "Zr" ]

105

A24B3C3D2E2F

Al2NaO24P3S3Zr2

Al6 Na3 O72 P9 S9 Zr6

6

[ 1, 1, 1 ]

3

[ [ 8.6634741, -0.00689424, 0.03247178 ], [ -4.33765366, 7.51192758, -0.00903705 ], [ 0.08423699, 0.02037448, 22.39086138 ] ]

mp-2716385

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[{"mass": null, "name": "Al", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Al"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}, {"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}, {"mass": null, "name": "Zr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zr"]}]

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2022-06-29 21:03:57

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2014-03-06 00:46:37

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2023-11-16 06:57:59

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2014-02-23 12:09:03

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2018-07-17 13:41:47

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2014-02-22 23:42:39

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true

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4

AB

PPu

P1 Pu1

2

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3

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oqmd-5382278

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[ "P", "P", "Pu", "Pu" ]

2024-11-01 00:00:00

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-43.7688

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A8B4C2D2EF

AuBrC2H8N4S2

Au2 Br2 C4 H16 N8 S4

6

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mp-740707

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2014-01-15 19:47:18

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[]

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true

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136

A12B12C4D4EF

AuC4F12O12RbS4

Au4 C16 F48 O48 Rb4 S16

6

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mp-1200298

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[{"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}, {"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "F", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["F"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Rb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rb"]}, {"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}]

[ "Rb", "Rb", "Rb", "Rb", "Au", "Au", "Au", "Au", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F" ]

2019-01-12 04:44:00

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0

-2.515734

pbe

true

c817e257063a29e40e807904ba9c5ab9_14_Rb4Au4C16S16O48F48

[ "Au", "C", "H", "N", "O", "S" ]

76

A16B12C4D3E2F

AuC12H16N3O4S2

Au1 C12 H16 N3 O4 S2

6

[ 1, 1, 1 ]

3

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oqmd-9945296

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2024-11-01 00:00:00

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null

pbe

true

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A26B20C2D2EF

AuC26H20N2PS2

Au1 C26 H20 N2 P1 S2

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oqmd-10022501

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2024-11-01 00:00:00

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2023-11-16 06:57:59

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2023-11-16 06:57:59

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2014-02-16 09:58:06

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B2 Ga2 H6 Na2 O20 P4

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mp-1199672

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2019-01-12 04:13:18

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mp-1197963

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2019-01-12 02:50:20

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-348.91854

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true

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A9B5C2DEF

BH5InNO9P2

B2 H10 In2 N2 O18 P4

6

[ 1, 1, 1 ]

3

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mp-752709

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2014-02-14 22:21:32

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true

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A3B2

P2Sn3

Sn3 P2

2

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3

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agm2000010358

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2023-11-16 06:57:59

[ 0.4, 0.6 ]

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0

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pbe

true

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AB

PSr

Sr2 P2

2

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agm004459134

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[ "Sr", "Sr", "P", "P" ]

2023-11-16 06:57:59

[ 0.5, 0.5 ]

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true

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A3B2

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Sr3 P2

2

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3

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agm003287793

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[ "Sr", "Sr", "Sr", "P", "P" ]

2023-11-16 06:57:59

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true

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PTe

Te2 P2

2

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3

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agm001418056

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[ "P", "P", "Te", "Te" ]

2023-11-16 06:57:59

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2023-11-16 06:57:59

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2023-11-16 06:57:59

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2023-11-16 06:57:59

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2019-01-12 04:22:15

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0

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pbe

true

6d6ca961897df5073bebc9d9afd02adf_176_Bi2H36C6S6O36F18

[ "Bi", "Cu", "Fe", "O", "Sr", "Y" ]

22

A12B3C3D2EF

BiCu3FeO12Sr3Y2

Bi1 Cu3 Fe1 O12 Sr3 Y2

6

[ 1, 1, 1 ]

3

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mp-1218551

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[{"mass": null, "name": "Bi", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Bi"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Sr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sr"]}, {"mass": null, "name": "Y", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Y"]}]

[ "Sr", "Sr", "Sr", "Y", "Y", "Fe", "Cu", "Cu", "Cu", "Bi", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O" ]

2019-01-12 19:42:01

[ 0.045454545454545456, 0.13636363636363635, 0.045454545454545456, 0.5454545454545454, 0.13636363636363635, 0.09090909090909091 ]

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-143.462326

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3.911

4.380091

pbe

true

470ea004c56f8040227451e29be3b320_38_Sr3Y2Fe1Cu3Bi1O12

[ "Br", "C", "Co", "H", "N", "O" ]

166

A40B20C10D10E2F

Br2C10CoH40N20O10

Br4 C20 Co2 H80 N40 O20

6

[ 1, 1, 1 ]

3

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mp-1214998

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[{"mass": null, "name": "Br", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Br"]}, {"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "H", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["H"]}, {"mass": null, "name": "N", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["N"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}]

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2019-04-18 21:42:29

[ 0.024096385542168676, 0.12048192771084337, 0.012048192771084338, 0.4819277108433735, 0.24096385542168675, 0.12048192771084337 ]

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-994.58525

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5.894

-0.83738

pbe

true

21d8401c31e4c16440d3345433406129_14_Co2H80C20Br4N40O20

[ "Br", "C", "H", "N", "O", "Zn" ]

74

A18B10C4D2E2F

Br2C18H10N2O4Zn

Br2 C18 H10 N2 O4 Zn1

6

[ 1, 1, 1 ]

3

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oqmd-9943865

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2024-11-01 00:00:00

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-495.848

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null

pbe

true

6541a92d3de2b0235c7f2d831303a43d_2_Zn2H20C36Br4N4O8

[ "Cl", "Mg", "Re" ]

3

ABC

ClMgRe

Mg1 Re1 Cl1

3

[ 1, 1, 1 ]

3

[ [ 8.49811513, 0.02418343, -0.01788216 ], [ 7.82818002, 2.78117629, -0.11592532 ], [ 0.66993461, -0.90157642, 2.60725499 ] ]

agm003889628

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[{"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Re", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Re"]}, {"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}]

[ "Cl", "Mg", "Re" ]

2023-11-16 06:57:59

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

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-14.931054

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0.000001

2.614411

pbe

true

43ef995ced8c5d756592ce9e533974a5_42_Mg1Re1Cl1

[ "Ni", "Sr", "W" ]

4

A2BC

NiSrW2

Sr1 Ni1 W2

3

[ 1, 1, 1 ]

3

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agm004248588

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[{"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}, {"mass": null, "name": "Ni", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ni"]}, {"mass": null, "name": "Sr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sr"]}]

[ "Ni", "Sr", "W", "W" ]

2023-11-16 06:57:59

[ 0.25, 0.25, 0.5 ]

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-28.652077

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0.000043

4.423123

pbe

true

8aad48de79a20d9d9a5c5e282c9d38cf_47_Sr1Ni1W2

[ "Al", "Mn", "Pb" ]

4

A2BC

Al2MnPb

Mn1 Al2 Pb1

3

[ 1, 1, 1 ]

3

[ [ 3.00851393, 0.00796607, 0 ], [ -0.00835926, 3.00855706, 0 ], [ 0, 0, 8.27190444 ] ]

agm004024532

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[{"mass": null, "name": "Mn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mn"]}, {"mass": null, "name": "Pb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pb"]}, {"mass": null, "name": "Al", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Al"]}]

[ "Pb", "Mn", "Al", "Al" ]

2023-11-16 06:57:59

[ 0.5, 0.25, 0.25 ]

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-19.949626

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1.299578

2.468626

pbe

true

1966cdfb244290c766b073ae68bb03a3_123_Mn1Al2Pb1

[ "Np", "Pu", "Sb" ]

3

ABC

NpPuSb

Np1 Pu1 Sb1

3

[ 1, 1, 1 ]

3

[ [ 0, 3.548515608, 3.548515608 ], [ 3.548515608, 0, 3.548515608 ], [ 3.548515608, 3.548515608, 0 ] ]

oqmd-6958814

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[{"mass": null, "name": "Np", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Np"]}, {"mass": null, "name": "Pu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pu"]}, {"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sb"]}]

[ "Np", "Pu", "Sb" ]

2024-11-01 00:00:00

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ [ 9.10848081, 0, 0 ], [ 0, 9.10848081, 0 ], [ 0, 0, 9.10848081 ] ]

-30.68

[ 4.818, 6.031, -0.077 ]

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

11.8356

null

pbe

true

f99fe6eaaecb2c4ff53d3483d440b507_216_Pu1Np1Sb1

[ "C", "Cd", "Cl", "H", "K", "O" ]

50

A26B12C6D4EF

C12Cd6ClH4KO26

C12 Cd6 Cl1 H4 K1 O26

6

[ 1, 1, 1 ]

3

[ [ 8.64535688, 0.2512078, 5.84142983 ], [ 3.20915767, 7.93723321, 5.869965 ], [ 0.35689097, 0.28827927, 10.45077977 ] ]

mp-720082

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[{"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "Cd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cd"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "H", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["H"]}, {"mass": null, "name": "K", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["K"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}]

[ "K", "Cd", "Cd", "Cd", "Cd", "Cd", "Cd", "H", "H", "H", "H", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "Cl", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O" ]

2014-02-25 06:01:32

[ 0.24, 0.12, 0.02, 0.08, 0.02, 0.52 ]

[]

-310.396199

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[]

0

-0.315224

pbe

true

5fc3d24645445709c5df5696ac5cf9f1_1_K1Cd6H4C12Cl1O26

[ "C", "Cd", "Cl", "H", "N", "O" ]

114

A20B18C8D5E4F2

C8Cd5Cl4H18N20O2

C16 Cd10 Cl8 H36 N40 O4

6

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[{"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "Cd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cd"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "H", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["H"]}, {"mass": null, "name": "N", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["N"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}]

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2019-03-27 20:54:30

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0

0.462866

pbe

true

378c25e97cce27065b91a8189674f18a_14_Cd10H36C16N40Cl8O4

[ "C", "Cd", "H", "N", "O", "P" ]

65

A26B20C11D4E2F2

C26Cd2H20N4O11P2

C26 Cd2 H20 N4 O11 P2

6

[ 1, 1, 1 ]

3

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oqmd-9907996

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2024-11-01 00:00:00

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null

pbe

true

71b7892eaa5c1d778ca79c74af23f034_1_Cd2P2H20C26N4O11

[ "Al", "Mn", "Pb" ]

4

A2BC

AlMn2Pb

Mn2 Al1 Pb1

3

[ 1, 1, 1 ]

3

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agm004024567

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[ "Pb", "Mn", "Mn", "Al" ]

2023-11-16 06:57:59

[ 0.25, 0.5, 0.25 ]

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-24.401837

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6.520376

2.844099

pbe

true

d27932a0636dcf3a8a9c540573d45e42_65_Mn2Al1Pb1

[ "C", "Cd", "H", "N", "O", "S" ]

164

A16B10C6D4E4F

C4CdH16N10O6S4

C16 Cd4 H64 N40 O24 S16

6

[ 1, 1, 1 ]

3

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mp-1201285

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[{"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "Cd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cd"]}, {"mass": null, "name": "H", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["H"]}, {"mass": null, "name": "N", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["N"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}]

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2019-01-12 05:31:58

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0

-0.053422

pbe

true

e9a31e58164c41ee8d560d133c516e75_14_Cd4H64C16S16N40O24

[ "C", "Cl", "Co", "Ga", "K", "O" ]

56

A4B4C3DEF

C4Cl3CoGaKO4

C16 Cl12 Co4 Ga4 K4 O16

6

[ 1, 1, 1 ]

3

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mp-561754

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2013-06-13 16:51:01

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2013-05-24 07:23:53

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C23 Cl1 Cu1 H26 N1 P1

6

[ 1, 1, 1 ]

3

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oqmd-10036073

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2024-11-01 00:00:00

[ 0.4339622641509434, 0.01886792452830189, 0.01886792452830189, 0.49056603773584906, 0.01886792452830189, 0.01886792452830189 ]

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-645.128

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null

pbe

true

8a97e1ff67364d1c48f22ddadc31c412_2_Cu2P2H52C46N2Cl2

[ "Al", "Mn", "Pm" ]

4

A2BC

Al2MnPm

Pm1 Mn1 Al2

3

[ 1, 1, 1 ]

3

[ [ 3.13321541, 0, 0 ], [ 0, 3.13321541, 0 ], [ 0, 0, 7.38141653 ] ]

agm001153510

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[ "Mn", "Al", "Al", "Pm" ]

2023-11-16 06:57:59

[ 0.5, 0.25, 0.25 ]

[ [ 1.399204, 0, 0 ], [ 0, 1.399204, 0 ], [ 0, 0, 0.9926725 ] ]

-22.078403

[ 1.673, -0.024, -0.024, -0.046 ]

[ [ 0, 0, 0 ], [ 0, 0, 0.00264471 ], [ 0, 0, -0.00264471 ], [ 0, 0, 0 ] ]

1.546365

4.158862

pbe

true

6aabf50dc8071ae22f578943549a6e00_123_Pm1Mn1Al2

[ "C", "Cl", "H", "Mn", "N", "O" ]

72

A10B3C2DEF

CCl3H10MnNO2

C4 Cl12 H40 Mn4 N4 O8

6

[ 1, 1, 1 ]

3

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mp-600202

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2013-05-22 22:54:55

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mp-726558

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2014-01-19 12:11:18

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[{"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "H", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["H"]}, {"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "N", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["N"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}]

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2019-01-12 07:42:42

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-778.323455

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2019-01-11 09:37:04

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12.928

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pbe

true

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[ "Cl", "Mg", "Rh" ]

4

A2BC

Cl2MgRh

Mg1 Rh1 Cl2

3

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3

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agm004282470

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[ "Cl", "Cl", "Mg", "Rh" ]

2023-11-16 06:57:59

[ 0.5, 0.25, 0.25 ]

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-13.61829

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1.081032

2.356002

pbe

true

0f74d2fd9ae636683f3199825d7101f5_65_Mg1Rh1Cl2

[ "C", "Cl", "H", "N", "O", "Rh" ]

80

A20B9C6D3EF

C3Cl6H20N9ORh

C6 Cl12 H40 N18 O2 Rh2

6

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3

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mp-1198867

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2019-01-12 03:34:09

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[ "C", "Cl", "H", "N", "P", "Si" ]

176

A27B9C3D2E2F

C9Cl2H27N2PSi3

C36 Cl8 H108 N8 P4 Si12

6

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2019-01-12 08:45:04

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0

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pbe

true

284a5cf27ee025c4bb382e16cc58b32b_14_Si12P4H108C36N8Cl8

[ "C", "Cl", "H", "N", "S", "Se" ]

34

A9B3C2DEF

C3ClH9N2SSe

C6 Cl2 H18 N4 S2 Se2

6

[ 1, 1, 1 ]

3

[ [ 5.63685228, -0.03820894, 0.80180052 ], [ 1.44364508, 7.68268009, 2.80188483 ], [ 0.01752066, -0.05108656, 9.20829493 ] ]

mp-558541

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[ "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "C", "Se", "C", "C", "C", "C", "C", "Se", "S", "S", "N", "N", "N", "N", "Cl", "Cl" ]

2014-02-22 15:27:39

[ 0.17647058823529413, 0.058823529411764705, 0.5294117647058824, 0.11764705882352941, 0.058823529411764705, 0.058823529411764705 ]

[]

-167.193397

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[]

0

-0.254885

pbe

true

9192280d71abef3045cbf30785172822_2_H18C6Se2S2N4Cl2

[ "C", "Cl", "H", "O", "S", "Sb" ]

52

A6B3CDEF

CCl6H3OSSb

C4 Cl24 H12 O4 S4 Sb4

6

[ 1, 1, 1 ]

3

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mp-561214

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2014-03-07 12:23:28

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C8 Cl4 Hg4 K4 N8 O4

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mp-725081

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2019-01-12 05:29:25

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mp-735424

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2019-09-05 01:17:36

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C4Cl2N8O8S4Te

C8 Cl4 N16 O16 S8 Te2

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mp-1205055

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2019-01-12 08:37:43

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-312.283393

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C2CoCrLi6O14P2

C4 Co2 Cr2 Li12 O28 P4

6

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3

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mp-757130

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2020-06-05 05:57:56

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2023-11-16 06:57:59

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2019-01-13 02:22:48

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2014-02-17 06:45:30

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2014-02-20 10:14:28

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77

A36B14C12D8E6F

C14F6H36HgO12S8

C14 F6 H36 Hg1 O12 S8

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oqmd-5901683

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2024-11-01 00:00:00

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-393.214

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null

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true

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[ "Cl", "Mg", "Si" ]

3

ABC

ClMgSi

Mg1 Si1 Cl1

3

[ 1, 1, 1 ]

3

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agm004137682

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[ "Cl", "Mg", "Si" ]

2023-11-16 06:57:59

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0.000124

1.203467

pbe

true

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[ "C", "F", "H", "N", "O", "P" ]

64

A7B3C3DEF

CFH7N3O3P

C4 F4 H28 N12 O12 P4

6

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3

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2014-03-07 10:55:39

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2023-11-16 06:57:59

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2019-10-23 11:28:14

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A4B4C2DEF

C2FH4NO4Sn

C8 F4 H16 N4 O16 Sn4

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mp-561270

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[{"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "F", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["F"]}, {"mass": null, "name": "H", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["H"]}, {"mass": null, "name": "N", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["N"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Sn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sn"]}]

[ "Sn", "Sn", "Sn", "Sn", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "C", "C", "C", "C", "C", "C", "C", "C", "N", "N", "N", "N", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "F", "F", "F", "F" ]

2014-03-07 14:57:20

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[]

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[]

0

0.444888

pbe

true

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[ "C", "F", "H", "N", "O", "Zr" ]

184

A11B5C4DEF

C4F5H11NOZr

C32 F40 H88 N8 O8 Zr8

6

[ 1, 1, 1 ]

3

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mp-709143

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2013-12-27 23:24:11

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124

A14B6C4D3E3F

C3F4H14N6S3Te

C12 F16 H56 N24 S12 Te4

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2014-07-04 11:56:01

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C4F12H3NaO12S4

C16 F48 H12 Na4 O48 S16

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mp-709432

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