LeMaterial/LeMat-Bulk · Datasets at Hugging Face

[ "Ag", "H", "N", "O", "Se" ]

104

A13B5C4D3E

Ag3H13N4O5Se

Ag3 H13 N4 O5 Se1

5

[ 1, 1, 1 ]

3

[ [ 6.275973448, 0, 0 ], [ 0, 11.289050026, 0 ], [ 0, 0, 14.237715973 ] ]

oqmd-10030528

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

[ "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "Ag", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "Se", "Se", "Se", "Se" ]

2024-11-01 00:00:00

[ 0.1153846153846154, 0.5, 0.15384615384615383, 0.19230769230769232, 0.038461538461538464 ]

[ [ 32.78054296, 0, 0 ], [ 0, 31.93864152, 0 ], [ 0, 0, 33.18965717 ] ]

-502.434

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null

pbe

true

3c541357e0169ba5575bc4f10fcb3730_19_Ag12H52Se4N16O20

[ "O", "Pa", "Pt", "Tl" ]

20

A12B4C3D

O12Pa3Pt4Tl

Pa3 Tl1 Pt4 O12

4

[ 1, 1, 1 ]

3

[ [ 7.66752743, -0.28113798, -0.39057743 ], [ -2.12029507, 7.37389749, -0.39057743 ], [ -2.12029507, -2.71103535, 6.86856625 ] ]

agm004706910

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

[ "Pa", "Pa", "Pa", "Tl", "Pt", "Pt", "Pt", "Pt", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O" ]

2023-11-16 06:57:59

[ 0.6, 0.15, 0.2, 0.05 ]

[ [ 0.49014193, 0.0484702, 0.06733834 ], [ 0.0484702, 0.5142081, 0.08609963 ], [ 0.06733834, 0.08609963, 0.5718494 ] ]

-149.33044

[ 0.101, 0.101, 0.101, 0.052, 0.726, 0.726, 0.726, 1.296, 0.173, 0.025, 0.025, 0.025, 0.273, 0.273, 0.273, 0.273, 0.273, 0.273, 0.173, 0.173 ]

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6.59656

12.517962

pbe

true

813d1b0d1a130026fd1d7d4de42d1fee_155_Pa3Tl1Pt4O12

[ "O", "Pa", "Pu", "Te" ]

5

A2BCD

O2PaPuTe

Pu1 Pa1 Te1 O2

4

[ 1, 1, 1 ]

3

[ [ 3.96908463, 0, 0 ], [ 0, 3.96908463, 0 ], [ -1.98454232, -1.98454232, 6.26796847 ] ]

agm005014890

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[{"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Pa", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pa"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Te"]}, {"mass": null, "name": "Pu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pu"]}]

[ "Pu", "Pa", "Te", "O", "O" ]

2023-11-16 06:57:59

[ 0.4, 0.2, 0.2, 0.2 ]

[ [ 0.44539502, 0, 0 ], [ 0, 0.44539502, 0 ], [ 0, 0, 0.35229307 ] ]

-49.503933

[ 5.4, 1.207, -0.065, -0.057, -0.057 ]

[ [ 0, 0, 0.00080078 ], [ 0, 0, -0.00303789 ], [ 0, 0, 0.00102523 ], [ 0, 0, 0.00060594 ], [ 0, 0, 0.00060594 ] ]

6.99474

8.893176

pbe

true

7afe43857f1fd5e548bc7eaf1d8c5957_107_Pu1Pa1Te1O2

[ "Al", "La", "Mg" ]

6

ABC

AlLaMg

La2 Mg2 Al2

3

[ 1, 1, 1 ]

3

[ [ 6.27449448, 0.01430085, -0.01258457 ], [ 1.89816658, 4.48344875, -0.00483237 ], [ 1.09568666, -3.10002613, 5.59245343 ] ]

agm003097776

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

[ "Mg", "Mg", "Al", "Al", "La", "La" ]

2023-11-16 06:57:59

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ [ 0.6979698, -0.3081313, 0.31757247 ], [ -0.30813226, 0.14677666, -0.15306497 ], [ 0.31757307, -0.15306441, -1.158054 ] ]

-21.41396

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

[ [ 0.00023072, 0.00000402, -0.00822175 ], [ -0.00474157, 0.00935786, 0.00606138 ], [ 0.00690209, -0.00574999, 0.00270939 ], [ -0.01262143, -0.00087171, 0.00731252 ], [ -0.00293186, 0.00180048, 0.01173113 ], [ 0.01316205, -0.00454066, -0.01959267 ] ]

0

0.457544

pbe

true

776392e2658bdfbdc20160ac6680f599_1_La2Mg2Al2

[ "Cl", "Mo", "Sc" ]

4

A2BC

ClMo2Sc

Sc1 Mo2 Cl1

3

[ 1, 1, 1 ]

3

[ [ 3.19064394, 0, 0 ], [ 0, 3.19064394, 0 ], [ 0, 0, 8.03494208 ] ]

agm003780202

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

[ "Cl", "Mo", "Mo", "Sc" ]

2023-11-16 06:57:59

[ 0.25, 0.5, 0.25 ]

[ [ 2.6443481, 0, 0 ], [ 0, 2.6443481, 0 ], [ 0, 0, 2.580429 ] ]

-30.570791

[ 0, 0, 0, 0 ]

[ [ 0, 0, -0.00123332 ], [ 0, 0, -0.00408068 ], [ 0, 0, 0.00698836 ], [ 0, 0, -0.00167437 ] ]

0.000062

3.455831

pbe

true

dfc025a19ff6cf2cac5e72f6a3a2f182_99_Sc1Mo2Cl1

[ "O", "Pa", "S", "Tl" ]

5

A2BCD

O2PaSTl

Pa1 Tl1 S1 O2

4

[ 1, 1, 1 ]

3

[ [ 4.3258741, -1e-8, 1e-8 ], [ 1.4e-7, 4.32587171, -0.00003555 ], [ 9e-8, 0.00012712, 5.52696721 ] ]

agm004988205

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[{"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}, {"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "Pa", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pa"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}]

[ "Pa", "Tl", "S", "O", "O" ]

2023-11-16 06:57:59

[ 0.4, 0.2, 0.2, 0.2 ]

[ [ 2.6101506, 7e-8, 3e-8 ], [ 7e-8, 2.6101477, 0.00001034 ], [ 3e-8, 0.00001034, 1.3820496 ] ]

-37.381095

[ 0, 0, 0, 0, 0 ]

[ [ 0, -3e-8, -0.00128937 ], [ 0, 2e-8, 0.00070696 ], [ 0, 1e-8, 0.00038792 ], [ 0, 0, 0.00009724 ], [ 0, 0, 0.00009724 ] ]

0

-0.0546

pbe

true

1f0523945d3e3e4c75ea6fa3a0be8ccd_99_Pa1Tl1S1O2

[ "Cl", "Ni", "Y" ]

4

A2BC

Cl2NiY

Y1 Ni1 Cl2

3

[ 1, 1, 1 ]

3

[ [ 3.82005736, 0, 0 ], [ 0, 3.8204725, 0 ], [ 0, 0, 5.46166984 ] ]

agm004025905

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

[ "Y", "Ni", "Cl", "Cl" ]

2023-11-16 06:57:59

[ 0.5, 0.25, 0.25 ]

[ [ -1.7161986, 0, 0 ], [ 0, -1.752674, 0 ], [ 0, 0, -1.3597839 ] ]

-19.170055

[ 0, 0, 0, 0 ]

[ [ 0, 0, 0.00814141 ], [ 0, 0, -0.00904834 ], [ 0, 0, -0.00147822 ], [ 0, 0, 0.00238515 ] ]

0.000008

1.948176

pbe

true

30c32b679bbaef9156c31c5381abd7c5_99_Y1Ni1Cl2

[ "Cl", "Np", "S" ]

19

A12B6C

Cl12NpS6

Np1 S6 Cl12

3

[ 1, 1, 1 ]

3

[ [ 8.85376821, 3.04083566, 0.29709086 ], [ 0.37293931, 9.35363981, 0.29681958 ], [ 2.26322835, 3.03998733, 8.56394965 ] ]

agm006111478

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

[ "Np", "S", "S", "S", "S", "S", "S", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl" ]

2023-11-16 06:57:59

[ 0.631578947368421, 0.05263157894736842, 0.3157894736842105 ]

[ [ -0.06528454, -0.00416105, -0.00247116 ], [ -0.00416612, -0.06777313, -0.00330597 ], [ -0.00246262, -0.00331233, -0.06414578 ] ]

-67.034381

[ 2.407, 0.092, 0.092, 0.092, 0.092, 0.092, 0.092, 0.024, 0.024, 0.024, 0.024, 0.024, 0.024, -0.064, -0.064, -0.064, -0.064, -0.064, -0.064 ]

[ [ 0, 0, 0 ], [ 0.00435561, 0.0020696, -0.00921592 ], [ -0.00428054, 0.00708346, -0.00630014 ], [ 0.00882135, -0.00476509, -0.00276817 ], [ -0.00435561, -0.0020696, 0.00921592 ], [ 0.00428054, -0.00708346, 0.00630014 ], [ -0.00882135, 0.00476509, 0.00276817 ], [ 0.00008505, -0.00112035, 0.00154727 ], [ -0.00151133, 0.00114173, -0.000262 ], [ 0.00126376, -0.00023969, -0.0014148 ], [ -0.00008505, 0.00112035, -0.00154727 ], [ 0.00151133, -0.00114173, 0.000262 ], [ -0.00126376, 0.00023969, 0.0014148 ], [ -0.00142836, 0.00103271, 0.00154939 ], [ -0.00182244, 0.00107195, -0.00101857 ], [ -0.00064755, -0.00143847, 0.00173775 ], [ 0.00142836, -0.00103271, -0.00154939 ], [ 0.00182244, -0.00107195, 0.00101857 ], [ 0.00064755, 0.00143847, -0.00173775 ] ]

3.086497

13.016883

pbe

true

8334122066c2a1bc4326baee82a289c6_148_Np1S6Cl12

[ "K", "Se", "Sm", "Sn" ]

12

A3BCD

KSe3SmSn

K1 Se3 Sm1 Sn1

4

[ 1, 1, 1 ]

3

[ [ 2.104972604, -8.331307987, 0 ], [ 2.104972604, 8.331307987, 0 ], [ 0, 0, 11.98739262 ] ]

oqmd-7488460

[ [ 2.10497, 5.34258, 2.99685 ], [ 2.10497, -5.34258, 8.99054 ], [ 2.10497, -6.32616, 0.07385 ], [ 2.10497, 0.07991999999999948, 2.99685 ], [ 2.10497, -6.32616, 5.91985 ], [ 2.10497, 6.32616, 6.06755 ], [ 2.10497, -0.07991999999999978, 8.99054 ], [ 2.10497, 6.32616, 11.913539999999998 ], [ 2.10497, 7.854530256848656e-17, 0 ], [ 2.10497, 7.854530256848656e-17, 5.9937 ], [ 2.10497, -6.390720000000001, 2.99685 ], [ 2.10497, 6.39072, 8.99054 ] ]

[{"mass": null, "name": "K", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["K"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Sm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sm"]}, {"mass": null, "name": "Sn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sn"]}]

[ "K", "K", "Se", "Se", "Se", "Se", "Se", "Se", "Sm", "Sm", "Sn", "Sn" ]

2024-11-01 00:00:00

[ 0.16666666666666666, 0.5, 0.16666666666666666, 0.16666666666666666 ]

[ [ 0.43614764, 0, 0 ], [ 0, 1.21194004, 0 ], [ 0, 0, 0.81132716 ] ]

-54.5496

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

[ [ 0, 0.039527, 0 ], [ 0, -0.039527, 0 ], [ 0, -0.022097, 0.000089 ], [ 0, 0.025775, 0 ], [ 0, -0.022097, -0.000089 ], [ 0, 0.022097, 0.000089 ], [ 0, -0.025775, 0 ], [ 0, 0.022097, -0.000089 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, -0.00263, 0 ], [ 0, 0.00263, 0 ] ]

-0.009789

null

pbe

true

42e9538cf9160c01636c8e10428e10a7_63_K2Sm2Sn2Se6

[ "Cl", "O", "Se" ]

4

A2BC

ClOSe2

Se2 Cl1 O1

3

[ 1, 1, 1 ]

3

[ [ 0, 3.19769422, 3.19769422 ], [ 3.19769422, 0, 3.19769422 ], [ 3.19769422, 3.19769422, 0 ] ]

agm002717003

[ [ 0, 0, 0 ], [ 1.59884711, 1.59884711, 1.59884711 ], [ 4.79654133, 4.79654133, 4.79654133 ], [ 3.19769422, 3.19769422, 3.19769422 ] ]

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

[ "O", "Se", "Se", "Cl" ]

2023-11-16 06:57:59

[ 0.25, 0.25, 0.5 ]

[ [ 0.01140406, 0, 0 ], [ 0, 0.01140406, 0 ], [ 0, 0, 0.01140406 ] ]

-9.763227

[ 0, 0, 0, 0 ]

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

-0.000008

4.90543

pbe

true

e7c5aa84e804fbb442d1050eb05913f5_225_Se2Cl1O1

[ "Ag", "Hf", "S", "Se", "Tl" ]

12

A2BCDE

AgHfSSe2Tl

Ag1 Hf1 S1 Se2 Tl1

5

[ 1, 1, 1 ]

3

[ [ 1.957311292, -7.322185887, 0 ], [ 1.957311292, 7.322185887, 0 ], [ 0, 0, 10.24485738 ] ]

oqmd-7447639

[ [ 1.95731, 0.7670999999999999, 2.56121 ], [ 1.95731, -0.7671, 7.683639999999999 ], [ 0, 0, 0 ], [ 0, 0, 5.12243 ], [ 1.9573100000000003, 6.478470000000001, 2.56121 ], [ 1.9573100000000003, -6.4784700000000015, 7.683639999999999 ], [ 1.95731, 1.8844299999999996, 0.24947 ], [ 1.95731, 1.8844299999999996, 4.87295 ], [ 1.95731, -1.8844299999999992, 5.371899999999999 ], [ 1.95731, -1.8844299999999992, 9.99538 ], [ 1.95731, -3.54448, 2.56121 ], [ 1.95731, 3.54448, 7.683639999999999 ] ]

[{"mass": null, "name": "Ag", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ag"]}, {"mass": null, "name": "Hf", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hf"]}, {"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}]

[ "Ag", "Ag", "Hf", "Hf", "S", "S", "Se", "Se", "Se", "Se", "Tl", "Tl" ]

2024-11-01 00:00:00

[ 0.16666666666666666, 0.16666666666666666, 0.16666666666666666, 0.3333333333333333, 0.16666666666666666 ]

[ [ 2.20279869, 0, 0 ], [ 0, 2.68805574, 0 ], [ 0, 0, 1.17851616 ] ]

-62.1137

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

[ [ 0, 0.009507, 0 ], [ 0, -0.009507, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0.041615, 0 ], [ 0, -0.041615, 0 ], [ 0, 0.001583, -0.01901 ], [ 0, 0.001583, 0.01901 ], [ 0, -0.001583, -0.01901 ], [ 0, -0.001583, 0.01901 ], [ 0, 0.039529, 0 ], [ 0, -0.039529, 0 ] ]

-0.012175

null

pbe

true

5851b36d078cd27b6e49ec16b2f83798_63_Hf2Tl2Ag2Se4S2

[ "O", "Pb", "Pm", "Sc" ]

5

A2BCD

O2PbPmSc

Pm1 Sc1 Pb1 O2

4

[ 1, 1, 1 ]

3

[ [ 3.7905123, 0, 0 ], [ 0, 3.7905123, 0 ], [ -1.89525615, -1.89525615, 7.04431098 ] ]

agm005015008

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[{"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Sc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sc"]}, {"mass": null, "name": "Pb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pb"]}, {"mass": null, "name": "Pm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pm"]}]

[ "Pm", "Sc", "Pb", "O", "O" ]

2023-11-16 06:57:59

[ 0.4, 0.2, 0.2, 0.2 ]

[ [ 0.4634895, 0, 0 ], [ 0, 0.4634895, 0 ], [ 0, 0, 0.45929044 ] ]

-36.797876

[ 0, 0, 0, 0, 0 ]

[ [ 0, 0, -0.00115708 ], [ 0, 0, 0.0033927 ], [ 0, 0, -0.00199073 ], [ 0, 0, -0.00012244 ], [ 0, 0, -0.00012244 ] ]

0.000004

1.79363

pbe

true

3f81556e9f7493d40f3589062ded7955_107_Pm1Sc1Pb1O2

[ "O", "Pb", "Pm", "Si" ]

20

A6B2CD

O6PbPmSi2

Pm2 Si4 Pb2 O12

4

[ 1, 1, 1 ]

3

[ [ 6.69334945, -1.06134261, -0.48019451 ], [ -1.87281471, 6.51305919, -0.48019451 ], [ -2.04434757, -2.31202639, 7.8098189 ] ]

agm004944418

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[{"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Pb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pb"]}, {"mass": null, "name": "Pm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pm"]}, {"mass": null, "name": "Si", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Si"]}]

[ "Pm", "Pm", "Si", "Si", "Si", "Si", "Pb", "Pb", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O" ]

2023-11-16 06:57:59

[ 0.6, 0.1, 0.1, 0.2 ]

[ [ 0.35689342, 0.13911419, 0.00047452 ], [ 0.13911419, 0.39121467, 0.00053666 ], [ 0.00047443, 0.00053655, 0.3151629 ] ]

-144.634045

[ 0.007, 0.007, 0.065, 0.065, 0.065, 0.065, 0.033, 0.033, 0.056, 0.056, 0.056, 0.056, 0.051, 0.051, 0.051, 0.051, 0.074, 0.074, 0.074, 0.074 ]

[ [ -0.00038701, 0.0003422, 0 ], [ 0.00038701, -0.0003422, 0 ], [ -0.0005638, 0.0023476, -0.00011924 ], [ -0.00239897, 0.00027214, 0.00011924 ], [ 0.0005638, -0.0023476, 0.00011924 ], [ 0.00239897, -0.00027214, -0.00011924 ], [ 0.00059156, -0.00052307, 0 ], [ -0.00059156, 0.00052307, 0 ], [ -0.00098023, -0.0029771, 0.00430601 ], [ 0.0028347, 0.00133734, -0.00430601 ], [ 0.00098023, 0.0029771, -0.00430601 ], [ -0.0028347, -0.00133734, 0.00430601 ], [ -0.00252304, 0.00116495, 0.0007401 ], [ -0.00146508, 0.00236144, -0.0007401 ], [ 0.00252304, -0.00116495, -0.0007401 ], [ 0.00146508, -0.00236144, 0.0007401 ], [ -0.00011828, -0.00205412, -0.00355491 ], [ 0.00202419, 0.00036887, 0.00355491 ], [ 0.00011828, 0.00205412, 0.00355491 ], [ -0.00202419, -0.00036887, -0.00355491 ] ]

1.972993

0.68974

pbe

true

a72f8fa817bbb8da764f389f665b4876_15_Pm2Si4Pb2O12

[ "O", "Pb", "Pm", "Tb" ]

5

A2BCD

O2PbPmTb

Tb1 Pm1 Pb1 O2

4

[ 1, 1, 1 ]

3

[ [ 3.91112566, 0, 0 ], [ 0, 3.91112566, 0 ], [ -1.95556283, -1.95556283, 7.19438898 ] ]

agm005015148

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[ "Tb", "Pm", "Pb", "O", "O" ]

2023-11-16 06:57:59

[ 0.4, 0.2, 0.2, 0.2 ]

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-35.541979

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-0.000004

2.261366

pbe

true

ac521a9ddc327ce4684928fbbc1c6dca_107_Tb1Pm1Pb1O2

[ "O", "Pb", "Pm", "Tm" ]

5

A2BCD

O2PbPmTm

Pm1 Tm1 Pb1 O2

4

[ 1, 1, 1 ]

3

[ [ 3.87116067, 0, 0 ], [ 0, 3.87116067, 0 ], [ -1.93558034, -1.93558034, 7.14356375 ] ]

agm005015132

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[ "Pm", "Tm", "Pb", "O", "O" ]

2023-11-16 06:57:59

[ 0.4, 0.2, 0.2, 0.2 ]

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-35.46885

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-0

2.106715

pbe

true

ce7ee0e45d0aa80b4bfe458d73345640_107_Pm1Tm1Pb1O2

[ "O", "Pb", "Pm", "Y" ]

5

A2BCD

O2PbPmY

Pm1 Y1 Pb1 O2

4

[ 1, 1, 1 ]

3

[ [ 3.91056916, 0, 0 ], [ 0, 3.91056916, 0 ], [ -1.95528458, -1.95528458, 7.18241232 ] ]

agm005014781

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[{"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Pb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pb"]}, {"mass": null, "name": "Pm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pm"]}, {"mass": null, "name": "Y", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Y"]}]

[ "Pm", "Y", "Pb", "O", "O" ]

2023-11-16 06:57:59

[ 0.4, 0.2, 0.2, 0.2 ]

[ [ 0.07810999, 0, 0 ], [ 0, 0.07810999, 0 ], [ 0, 0, 0.24309434 ] ]

-37.308713

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0

2.161314

pbe

true

470b840a9d81d9bbe1be9d3329834b56_107_Pm1Y1Pb1O2

[ "La", "Tb", "Te", "Zn" ]

12

A3BCD

LaTbTe3Zn

La1 Tb1 Te3 Zn1

4

[ 1, 1, 1 ]

3

[ [ 2.137940885, -7.692981181, 0 ], [ 2.137940885, 7.692981181, 0 ], [ 0, 0, 10.654906108 ] ]

oqmd-7482052

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[{"mass": null, "name": "La", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["La"]}, {"mass": null, "name": "Tb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tb"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Te"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zn"]}]

[ "La", "La", "Tb", "Tb", "Te", "Te", "Te", "Te", "Te", "Te", "Zn", "Zn" ]

2024-11-01 00:00:00

[ 0.16666666666666666, 0.16666666666666666, 0.5, 0.16666666666666666 ]

[ [ 2.79379337, 0, 0 ], [ 0, 2.13330743, 0 ], [ 0, 0, 1.86089283 ] ]

-53.045

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

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0.015044

null

pbe

true

c4c081e559e8fc92bf554b879316e431_63_La2Tb2Zn2Te6

[ "Ag", "In", "Re", "Se", "Te" ]

12

A2BCDE

AgInReSeTe2

Ag1 In1 Re1 Se1 Te2

5

[ 1, 1, 1 ]

3

[ [ 1.98732465, -7.19611962, 0 ], [ 1.98732465, 7.19611962, 0 ], [ 0, 0, 10.300916225 ] ]

oqmd-7444528

[ [ 1.98732, 6.633060000000001, 2.57523 ], [ 1.98732, -6.63306, 7.725689999999999 ], [ 1.98732, -3.60989, 2.57523 ], [ 1.98732, 3.609890000000001, 7.725689999999999 ], [ 1.98732, 8.133131060845369e-16, 0 ], [ 1.98732, 8.133131060845369e-16, 5.15046 ], [ 1.98732, 1.1054900000000003, 2.57523 ], [ 1.98732, -1.1054899999999994, 7.725689999999999 ], [ 1.98732, 5.273290000000001, 0.24877 ], [ 1.98732, 5.273290000000001, 4.90169 ], [ 1.98732, -5.273289999999999, 5.39923 ], [ 1.98732, -5.273289999999999, 10.05215 ] ]

[{"mass": null, "name": "Ag", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ag"]}, {"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "Re", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Re"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Te"]}]

[ "Ag", "Ag", "In", "In", "Re", "Re", "Se", "Se", "Te", "Te", "Te", "Te" ]

2024-11-01 00:00:00

[ 0.16666666666666666, 0.16666666666666666, 0.16666666666666666, 0.16666666666666666, 0.3333333333333333 ]

[ [ 7.39766292, 0, 0 ], [ 0, 4.55704861, 0 ], [ 0, 0, 4.88527872 ] ]

-52.9171

[ 0.04, 0.04, 0.025, 0.025, 1.373, 1.385, 0.025, 0.025, 0.025, 0.021, 0.022, 0.025 ]

[ [ 0, -0.062549, 0 ], [ 0, 0.062549, 0 ], [ 0, -0.005391, 0 ], [ 0, 0.005391, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0.015095, 0 ], [ 0, -0.015095, 0 ], [ 0, -0.0398, 0.018036 ], [ 0, -0.0398, -0.018036 ], [ 0, 0.0398, 0.018036 ], [ 0, 0.0398, -0.018036 ] ]

3.51329

null

pbe

true

8ef5b82785131ce9317a3063539fbbd7_63_In2Re2Ag2Te4Se2

[ "O", "Pb", "Pr", "Y" ]

5

A2BCD

O2PbPrY

Pr1 Y1 Pb1 O2

4

[ 1, 1, 1 ]

3

[ [ 3.94049554, 0, 0 ], [ 0, 3.94049554, 0 ], [ -1.97024777, -1.97024777, 7.22930728 ] ]

agm005014776

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[{"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Pb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pb"]}, {"mass": null, "name": "Pr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pr"]}, {"mass": null, "name": "Y", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Y"]}]

[ "Pr", "Y", "Pb", "O", "O" ]

2023-11-16 06:57:59

[ 0.4, 0.2, 0.2, 0.2 ]

[ [ 0.46773124, 0, 0 ], [ 0, 0.46773124, 0 ], [ 0, 0, 0.5662516 ] ]

-37.142687

[ 0, 0, 0, 0, 0 ]

[ [ 0, 0, 0.00211412 ], [ 0, 0, 0.00178726 ], [ 0, 0, 0.00178756 ], [ 0, 0, -0.00284447 ], [ 0, 0, -0.00284447 ] ]

0.000006

2.16835

pbe

true

4d688a34da50668a013b3921a4af48d8_107_Pr1Y1Pb1O2

[ "O", "Pb", "Pt", "Tb" ]

20

A6B2CD

O6Pb2PtTb

Tb2 Pt2 Pb4 O12

4

[ 1, 1, 1 ]

3

[ [ 5.84563218, 0.00006334, -0.02376937 ], [ 0.00006484, 5.91625637, 0.00002102 ], [ 0.01698024, 0.00002798, 8.30931657 ] ]

agm004967214

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

[ "Tb", "Tb", "Pt", "Pt", "Pb", "Pb", "Pb", "Pb", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O" ]

2023-11-16 06:57:59

[ 0.6, 0.2, 0.1, 0.1 ]

[ [ 1.0267539, -0.01721583, -0.01597382 ], [ -0.0172159, 0.74724805, 0.00773983 ], [ -0.01597421, 0.00773968, 0.98228955 ] ]

-125.221371

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0

10.224815

pbe

true

8742c57355579937017fcb3574ee95f6_14_Tb2Pt2Pb4O12

[ "O", "Pb", "Rb", "V" ]

20

A6B2CD

O6PbRbV2

Rb2 V4 Pb2 O12

4

[ 1, 1, 1 ]

3

[ [ 7.76562052, 0.59595004, 0.71694208 ], [ -0.35926576, 7.78016366, 0.71694208 ], [ -1.31404516, -1.48610106, 5.62584596 ] ]

agm004945315

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[{"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Pb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pb"]}, {"mass": null, "name": "Rb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rb"]}, {"mass": null, "name": "V", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["V"]}]

[ "Rb", "Rb", "V", "V", "V", "V", "Pb", "Pb", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O" ]

2023-11-16 06:57:59

[ 0.6, 0.1, 0.1, 0.2 ]

[ [ 0.84003407, -0.03118047, -0.09887556 ], [ -0.03118047, 0.83234143, -0.11182194 ], [ -0.09887576, -0.11182216, 0.9946375 ] ]

-134.378988

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2.000002

2.886399

pbe

true

12a1230de4a677f1008a589c3c31a23d_15_Rb2V4Pb2O12

[ "O", "Pb", "Rh", "Se" ]

10

A6B2CD

O6PbRhSe2

Rh1 Pb1 Se2 O6

4

[ 1, 1, 1 ]

3

[ [ 5.39891997, 3.6e-7, 0 ], [ 2.69945968, 4.67560203, 0 ], [ 2.69945988, 1.55853413, 5.98048523 ] ]

agm004973117

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[ "Rh", "Pb", "Se", "Se", "O", "O", "O", "O", "O", "O" ]

2023-11-16 06:57:59

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df0575971e4e640cbd91b710866e6839_148_Rh1Pb1Se2O6

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10

A6B2CD

O6PbSTl2

Tl2 Pb1 S1 O6

4

[ 1, 1, 1 ]

3

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agm004964095

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[ "Tl", "Tl", "Pb", "S", "O", "O", "O", "O", "O", "O" ]

2023-11-16 06:57:59

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0

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92f01c431ff5387793ef094f817da639_164_Tl2Pb1S1O6

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21

A13B4C2D2

O13Pb4Sb2Sn2

Sn2 Sb2 Pb4 O13

4

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3

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[ "Sn", "Sn", "Sb", "Sb", "Pb", "Pb", "Pb", "Pb", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O" ]

2023-11-16 06:57:59

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0

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pbe

true

321a95ede08e4442dac1bace63c3800a_44_Sn2Sb2Pb4O13

[ "O", "Pb", "Sb", "Ti" ]

21

A13B4C2D2

O13Pb4Sb2Ti2

Ti2 Sb2 Pb4 O13

4

[ 1, 1, 1 ]

3

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agm003227508

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[ "Ti", "Ti", "Sb", "Sb", "Pb", "Pb", "Pb", "Pb", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O" ]

2023-11-16 06:57:59

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-141.880979

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0

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pbe

true

1e1e0da5543ccc70507c7cacb7cdac80_44_Ti2Sb2Pb4O13

[ "Ag", "In", "S", "Se", "Ta" ]

12

A2BCDE

AgInSSe2Ta

Ag1 In1 S1 Se2 Ta1

5

[ 1, 1, 1 ]

3

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oqmd-4931760

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[{"mass": null, "name": "Ag", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ag"]}, {"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Ta", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ta"]}]

[ "Ag", "Ag", "In", "In", "S", "S", "Se", "Se", "Se", "Se", "Ta", "Ta" ]

2024-11-01 00:00:00

[ 0.16666666666666666, 0.16666666666666666, 0.16666666666666666, 0.3333333333333333, 0.16666666666666666 ]

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-61.2511

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0.060146

null

pbe

true

1811864a7184f114ca03d6ee974a1234_63_Ta2In2Ag2Se4S2

[ "O", "Pb", "Sc", "Sm" ]

5

A2BCD

O2PbScSm

Sm1 Sc1 Pb1 O2

4

[ 1, 1, 1 ]

3

[ [ 3.78172026, 0, 0 ], [ 0, 3.78172026, 0 ], [ -1.89086014, -1.89086014, 7.02206044 ] ]

agm005015004

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[{"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Pb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pb"]}, {"mass": null, "name": "Sc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sc"]}, {"mass": null, "name": "Sm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sm"]}]

[ "Sm", "Sc", "Pb", "O", "O" ]

2023-11-16 06:57:59

[ 0.4, 0.2, 0.2, 0.2 ]

[ [ 0.48140734, 0, 0 ], [ 0, 0.48140734, 0 ], [ 0, 0, 0.53806 ] ]

-36.818944

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0.000001

1.777582

pbe

true

32848961eed9ebe1fa6a534f77b77814_107_Sm1Sc1Pb1O2

[ "O", "Pb", "Sc", "Tm" ]

5

A2BCD

O2PbScTm

Tm1 Sc1 Pb1 O2

4

[ 1, 1, 1 ]

3

[ [ 3.71643919, 0, 0 ], [ 0, 3.71643919, 0 ], [ -1.8582196, -1.8582196, 6.87610227 ] ]

agm005015005

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[{"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Sc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sc"]}, {"mass": null, "name": "Pb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pb"]}, {"mass": null, "name": "Tm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tm"]}]

[ "Tm", "Sc", "Pb", "O", "O" ]

2023-11-16 06:57:59

[ 0.4, 0.2, 0.2, 0.2 ]

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-36.985114

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0

1.416021

pbe

true

1e3f7cba56d9efb1636a3a6948592f58_107_Tm1Sc1Pb1O2

[ "O", "Pb", "Se", "Ta" ]

10

A6B2CD

O6Pb2SeTa

O6 Pb2 Se1 Ta1

4

[ 1, 1, 1 ]

3

[ [ -2.792943367, 2.792943367, 4.492101019 ], [ 2.792943367, -2.792943367, 4.492101019 ], [ 2.792943367, 2.792943367, -4.492101019 ] ]

oqmd-8698673

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[ "O", "O", "O", "O", "O", "O", "Pb", "Pb", "Se", "Ta" ]

2024-11-01 00:00:00

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Ag1 Li1 S1 Ta1 Te2

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2024-11-01 00:00:00

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O12 Pb3 Si3 Tb2

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2024-11-01 00:00:00

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O6Pb2SmTa

Sm2 Ta2 Pb4 O12

4

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3

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2023-11-16 06:57:59

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Ag1 Lu1 Pb1 S2 Se1

5

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2024-11-01 00:00:00

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AgOsSe2TeTl

Ag1 Os1 Se2 Te1 Tl1

5

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3

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2024-11-01 00:00:00

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O2PbSmY

Sm1 Y1 Pb1 O2

4

[ 1, 1, 1 ]

3

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[ "Sm", "Y", "Pb", "O", "O" ]

2023-11-16 06:57:59

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O13Pb4Sn3Te

Sn3 Te1 Pb4 O13

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2023-11-16 06:57:59

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AgPtSeTlZn

Tl1 Zn1 Ag1 Pt1 Se1

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2023-11-16 06:57:59

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A14B4C3D2E

Al2Ca4MgO14Si3

Ca4 Mg1 Al2 Si3 O14

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2023-11-16 06:57:59

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[ "O", "Pb", "Te", "V" ]

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O6PbTe2V

V2 Te4 Pb2 O12

4

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3

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[ "V", "V", "Te", "Te", "Te", "Te", "Pb", "Pb", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O" ]

2023-11-16 06:57:59

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[ "As", "B", "Nd", "Ni", "Pr" ]

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A3B2C2D2E

As3B2Nd2Ni2Pr

As3 B2 Nd2 Ni2 Pr1

5

[ 1, 1, 1 ]

3

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oqmd-9973733

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[{"mass": null, "name": "As", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["As"]}, {"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}, {"mass": null, "name": "Nd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nd"]}, {"mass": null, "name": "Ni", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ni"]}, {"mass": null, "name": "Pr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pr"]}]

[ "As", "As", "As", "B", "B", "Nd", "Nd", "Ni", "Ni", "Pr" ]

2024-11-01 00:00:00

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null

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8f69c743a095a97be7f1e2741173701d_139_Pr1Nd2Ni2B2As3

[ "Al", "Pt" ]

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AB

AlPt

Al2 Pt2

2

[ 1, 1, 1 ]

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[ "Al", "Al", "Pt", "Pt" ]

2023-11-16 06:57:59

[ 0.5, 0.5 ]

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1.003573

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[ "O", "Pb", "V", "Zn" ]

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A6B2CD

O6PbV2Zn

V4 Zn2 Pb2 O12

4

[ 1, 1, 1 ]

3

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3.999994

-0.00065

pbe

true

263fddb7e1d0098f26d6ae5c9586c5a0_15_Pm2Tl2V4O12

[ "Co", "La" ]

5

A3B2

Co3La2

La2 Co3

2

[ 1, 1, 1 ]

3

[ [ 4.10066226, 0, 0 ], [ -2.05033113, 3.55127769, 0 ], [ 0, 0, 7.98252686 ] ]

agm003193451

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

[ "Co", "Co", "Co", "La", "La" ]

2023-11-16 06:57:59

[ 0.6, 0.4 ]

[ [ 1.5783731, 0, 0 ], [ 0, 1.5783731, 0 ], [ 0, 0, 0.8867295 ] ]

-31.428799

[ 1.395, 0.931, 0.931, -0.036, -0.036 ]

[ [ 0, 0, 0 ], [ 0, 0, -0.00462444 ], [ 0, 0, 0.00462444 ], [ 0, 0, -0.00095062 ], [ 0, 0, 0.00095062 ] ]

3.208985

7.931351

pbe

true

5729fd005bfa92f1cfe509a5ce4c08f5_164_La2Co3

[ "O", "Pr", "Rb", "Se" ]

10

A6B2CD

O6PrRbSe2

Rb1 Pr1 Se2 O6

4

[ 1, 1, 1 ]

3

[ [ 5.88227232, -0.00000679, 0 ], [ 2.94114204, 5.09419387, 0 ], [ 2.94113812, 1.69806236, 6.49983897 ] ]

agm004944765

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[{"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Pr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pr"]}, {"mass": null, "name": "Rb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rb"]}]

[ "Rb", "Pr", "Se", "Se", "O", "O", "O", "O", "O", "O" ]

2023-11-16 06:57:59

[ 0.6, 0.1, 0.1, 0.2 ]

[ [ 0.70393294, -0.00000188, 0 ], [ 0.00000188, 0.70393294, 0 ], [ 0, 0, 0.9425274 ] ]

-59.521225

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

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, -0.00293334 ], [ 0, 0, 0.00293334 ], [ -0.00299229, -0.00154931, -0.00185472 ], [ 0.00283788, -0.00181674, -0.00185472 ], [ -0.0001544, -0.00336605, 0.00185472 ], [ 0.00299229, 0.00154931, 0.00185472 ], [ -0.00283788, 0.00181674, 0.00185472 ], [ 0.0001544, 0.00336605, -0.00185472 ] ]

0

pbe

true

5e5f3ae079a5cd1a0b03544714d6f925_148_Rb1Pr1Se2O6

[ "O", "Pr", "S", "Tb" ]

5

A2BCD

O2PrSTb

Tb1 Pr1 S1 O2

4

[ 1, 1, 1 ]

3

[ [ 3.87135459, 0, 0 ], [ 0, 3.87135459, 0 ], [ -1.9356773, -1.9356773, 6.14637922 ] ]

agm005014843

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[{"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}, {"mass": null, "name": "Tb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tb"]}, {"mass": null, "name": "Pr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pr"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}]

[ "Tb", "Pr", "S", "O", "O" ]

2023-11-16 06:57:59

[ 0.4, 0.2, 0.2, 0.2 ]

[ [ 0.32486567, 0, 0 ], [ 0, 0.32486567, 0 ], [ 0, 0, 0.27998707 ] ]

-38.380094

[ 0, 0, 0, 0, 0 ]

[ [ 0, 0, 0.0029754 ], [ 0, 0, -0.00162814 ], [ 0, 0, -0.00301093 ], [ 0, 0, 0.00083183 ], [ 0, 0, 0.00083183 ] ]

0

pbe

true

f665e66df27750e121f35daa7315eada_107_Tb1Pr1S1O2

[ "O", "Pr", "S", "Ti" ]

42

A7B6C6D2

O6Pr6S7Ti2

O12 Pr12 S14 Ti4

4

[ 1, 1, 1 ]

3

[ [ 3.93272478, 0, 0 ], [ 0, 12.02615751, -1.65976383 ], [ 0, 0.03821581, 16.68126478 ] ]

mp-556737

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[{"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Pr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pr"]}, {"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}, {"mass": null, "name": "Ti", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ti"]}]

[ "Pr", "Pr", "Pr", "Pr", "Pr", "Pr", "Pr", "Pr", "Pr", "Pr", "Pr", "Pr", "Ti", "Ti", "Ti", "Ti", "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" ]

2014-03-06 06:26:39

[ 0.2857142857142857, 0.2857142857142857, 0.3333333333333333, 0.09523809523809523 ]

[]

-314.909065

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

[]

0

3.911567

pbe

true

48f71dfd9cc802a0f16fe7be32ab69b2_11_Pr12Ti4S14O12

[ "Co", "Pt" ]

4

A3B

CoPt3

Co1 Pt3

2

[ 1, 1, 1 ]

3

[ [ 5.29065658, 0.00311795, -0.00194951 ], [ 2.44201312, 4.69336007, 0.00194951 ], [ -3.15868993, -3.51336614, 2.38117554 ] ]

agm003163720

[ [ 4.5727474293173005, 1.1851409087612657, 2.379800275977879 ], [ 1.171106767246909, 2.287312219342265, 0.8110937811252954 ], [ 0.6800793374038273, -1.1197408494901664, 2.3504129801612104 ], [ 2.721015351551619, 0.018467034552147155, 0.8091442711447905 ] ]

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

[ "Co", "Pt", "Pt", "Pt" ]

2023-11-16 06:57:59

[ 0.25, 0.75 ]

[ [ 7.6797657, -0.15311268, 0.07902772 ], [ -0.15311268, 7.838869, -0.13012436 ], [ 0.07902772, -0.13012436, 7.75725 ] ]

-25.315257

[ 2.084, 0.366, 0.416, 0.366 ]

[ [ 0.00015137, -0.00024923, 0.00016892 ], [ 0.00300087, 0.00290775, -0.00053731 ], [ 0.00081157, -0.00133624, 0.00090569 ], [ -0.00396381, -0.00132229, -0.00053731 ] ]

3.176776

5.121979

pbe

true

48433ae27afb7f97ac789976a45dc6e9_44_Co1Pt3

[ "Co", "Rb" ]

4

A3B

CoRb3

Co1 Rb3

2

[ 1, 1, 1 ]

3

[ [ 6.431423, 0, 0 ], [ 0, 6.431423, 0 ], [ 0, 0, 6.431423 ] ]

oqmd-1993670

[ [ 0, 0, 0 ], [ 3.215709999999998, 3.215709999999998, 0 ], [ 3.215709999999998, 0, 3.215709999999998 ], [ 0, 3.215709999999998, 3.215709999999998 ] ]

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

[ "Co", "Rb", "Rb", "Rb" ]

2024-11-01 00:00:00

[ 0.25, 0.75 ]

[ [ -1.71409, 0, 0 ], [ 0, -1.71409, 0 ], [ 0, 0, -1.71409 ] ]

-6.55408

[ 2.12, -0.006, -0.005, -0.007 ]

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

1.87221

null

pbe

true

31ff6ec1ac53781900423b4a956a42a0_221_Rb3Co1

[ "Cl", "Ta", "Tl" ]

6

ABC

ClTaTl

Ta2 Tl2 Cl2

3

[ 1, 1, 1 ]

3

[ [ 5.39625803, 0, 0 ], [ -1.5e-7, 3.08559692, 0 ], [ 0, 0, 21.37896593 ] ]

agm2000086800

[ [ 7.83797964e-8, 1.7178123756315395, 14.293321141702586 ], [ 2.698129060454638, 0.1750138847755704, 14.293321141702586 ], [ 5.396257774405688, 3.037649860316089, 9.860772460341662 ], [ 2.698128834405687, 1.4948514311720584, 9.860772460341662 ], [ 1.97154607e-7, 1.4946280648110195, 7.914355292955751 ], [ 2.6981289752668673, 3.0374264939550506, 7.914355292955751 ] ]

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

[ "Tl", "Tl", "Cl", "Cl", "Ta", "Ta" ]

2023-11-16 06:57:59

[ 0.3333333333333333, 0.3333333333333333, 0.3333333333333333 ]

[ [ 0.9611161, -5e-8, 0 ], [ -5e-8, 1.0686078, -0.01043525 ], [ 0, -0.01043533, -0.38966003 ] ]

-29.655627

[ 0, 0, 0, 0, -0.001, -0.001 ]

[ [ 0, 0.00000927, -0.00149961 ], [ 0, 0.00000927, -0.00149961 ], [ 0, -0.00118646, -0.00172221 ], [ 0, -0.00118646, -0.00172221 ], [ 0, 0.00117719, 0.00322182 ], [ 0, 0.00117719, 0.00322182 ] ]

-0.003857

6.680817

pbe

true

e9a881b26bcb4aa36fdd09570fa9ee66_8_Ta2Tl2Cl2

[ "Al", "La", "Mg" ]

7

A4B2C

AlLa4Mg2

La4 Mg2 Al1

3

[ 1, 1, 1 ]

3

[ [ 5.20151776, 0.000001, 1.62507343 ], [ 2.34690427, 4.64196394, 1.62507343 ], [ -0.06208697, -0.03818052, 9.33574312 ] ]

agm006018051

[ [ 6.559074434862741, 4.033557549092255, 6.416857229528358 ], [ 0.9272606251372577, 0.5702268709077448, 6.169032750471642 ], [ 4.6706227027328024, 2.8722383498205746, 3.324366480371145 ], [ 2.8157123572671976, 1.731546070179425, 9.261523499628854 ], [ 5.572810812933984, 3.4270466727167253, 9.573650860047449 ], [ 1.913524247066016, 1.1767377472832747, 3.012239119952551 ], [ 0, 0, 0 ] ]

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

[ "La", "La", "La", "La", "Mg", "Mg", "Al" ]

2023-11-16 06:57:59

[ 0.14285714285714285, 0.5714285714285714, 0.2857142857142857 ]

[ [ 0.5232933, -0.00129945, 0.00676429 ], [ -0.00129945, 0.5246073, 0.00415978 ], [ 0.00676429, 0.00415978, 0.50375545 ] ]

-26.825922

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

[ [ -0.0007986, -0.00049111, 0.00255616 ], [ 0.0007986, 0.00049111, -0.00255616 ], [ -0.00033814, -0.00020794, 0.00108232 ], [ 0.00033814, 0.00020794, -0.00108232 ], [ -0.00241312, -0.00148397, 0.00772387 ], [ 0.00241312, 0.00148397, -0.00772387 ], [ 0, 0, 0 ] ]

0.000442

9.627809

pbe

true

a496f539a347d552abf13bee8ea4ecc2_166_La4Mg2Al1

[ "Cl", "Cr", "F" ]

5

A3BC

ClCrF3

Cr1 Cl1 F3

3

[ 1, 1, 1 ]

3

[ [ 4.02044432, 0, 0 ], [ 0, 4.02044432, 0 ], [ 0, 0, 4.02044432 ] ]

agm002472298

[ [ 0, 0, 0 ], [ 0, 2.01022216, 0 ], [ 0, 0, 2.01022216 ], [ 2.01022216, 0, 0 ], [ 2.01022216, 2.01022216, 2.01022216 ] ]

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

[ "Cr", "F", "F", "F", "Cl" ]

2023-11-16 06:57:59

[ 0.2, 0.2, 0.6 ]

[ [ 2.0654564, 0, 0 ], [ 0, 2.0654564, 0 ], [ 0, 0, 2.0654564 ] ]

-23.306978

[ 2.938, -0.047, -0.071, -0.06, -0.659 ]

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

1.999999

6.777533

pbe

true

ed0d227fa1cd96dd9860e6cb04067d13_221_Cr1Cl1F3

[ "O", "Pr", "Sm", "Te" ]

5

A2BCD

O2PrSmTe

O2 Pr1 Sm1 Te1

4

[ 1, 1, 1 ]

3

[ [ -2.018882796, 2.018882796, 6.411868161 ], [ 2.018882796, -2.018882796, 6.411868161 ], [ 2.018882796, 2.018882796, -6.411868161 ] ]

oqmd-6467080

[ [ 2.2146988609965398e-16, 2.0188799999999993, 3.17576 ], [ 2.01888, -5.747188253773269e-19, 3.17576 ], [ 1.566263086585049e-17, -1.566263086585049e-17, 4.393670000000001 ], [ 8.557130371774756e-17, -8.557130371774756e-17, 8.47606 ], [ -1.7321355447592556e-19, 1.7321355447592556e-19, 0.01436 ] ]

[{"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Pr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pr"]}, {"mass": null, "name": "Sm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sm"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Te"]}]

[ "O", "O", "Pr", "Sm", "Te" ]

2024-11-01 00:00:00

[ 0.4, 0.2, 0.2, 0.2 ]

[ [ 17.91471623, 0, 0 ], [ 0, 17.91471623, 0 ], [ 0, 0, 18.18533475 ] ]

-36.9639

[ 0, 0, 0, 0, 0 ]

[ [ 0, 0, 0.005916 ], [ 0, 0, 0.005916 ], [ 0, 0, -0.022359 ], [ 0, 0, -0.013983 ], [ 0, 0, 0.02451 ] ]

0.0002

null

pbe

true

3abc18b0d94165224f00b2c30202eb10_107_Pr1Sm1Te1O2

[ "Li", "O", "Rb", "Se" ]

10

A6B2CD

LiO6RbSe2

Rb1 Li1 Se2 O6

4

[ 1, 1, 1 ]

3

[ [ 5.89894051, 0, 0 ], [ -2.9494705, 5.1086323, 0 ], [ 0, 0, 18.13916444 ] ]

agm2000136779

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[{"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "Rb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rb"]}]

[ "Rb", "Li", "Se", "Se", "O", "O", "O", "O", "O", "O" ]

2023-11-16 06:57:59

[ 0.1, 0.6, 0.1, 0.2 ]

[ [ 0.21393393, -1e-8, 0 ], [ -1e-8, 0.21393393, 0 ], [ 0, 0, -0.4325765 ] ]

-48.765458

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

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0

pbe

true

a63e123d54c6f947660b193a094e06d5_149_Rb1Li1Se2O6

[ "Cl", "Cr", "Fe" ]

4

A2BC

ClCrFe2

Cr1 Fe2 Cl1

3

[ 1, 1, 1 ]

3

[ [ 2.87962478, 0, 0 ], [ 0, 4.14523701, 0 ], [ 0, 0, 4.76489531 ] ]

agm004146755

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

[ "Cr", "Fe", "Fe", "Cl" ]

2023-11-16 06:57:59

[ 0.25, 0.25, 0.5 ]

[ [ 7.8315816, 0, 0 ], [ 0, 7.5344934, 0 ], [ 0, 0, 7.6693344 ] ]

-25.75969

[ 2.995, 2.927, 2.594, 0.089 ]

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

8.890675

4.210234

pbe

true

56278b8a0cbecc91c75189a0b95ea3ff_47_Cr1Fe2Cl1

[ "Ni", "O", "P", "Te" ]

52

A9B2CD

NiO9P2Te

Ni4 Te4 P8 O36

4

[ 1, 1, 1 ]

3

[ [ 6.39248027, 0, 0 ], [ 0, 7.9710628, 0 ], [ 0, 0, 13.98238175 ] ]

agm003276961

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

[ "Ni", "Ni", "Ni", "Ni", "Te", "Te", "Te", "Te", "P", "P", "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", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O" ]

2023-11-16 06:57:59

[ 0.07692307692307693, 0.6923076923076923, 0.15384615384615385, 0.07692307692307693 ]

[ [ 0.6551788, 0, 0 ], [ 0, 0.61587346, 0 ], [ 0, 0, 0.544816 ] ]

-325.606002

[ 1.803, 1.803, 1.803, 1.803, 0.009, 0.009, 0.009, 0.009, 0.005, 0.005, 0.005, 0.005, 0.005, 0.005, 0.005, 0.005, 0.02, 0.02, 0.02, 0.02, 0.02, 0.02, 0.02, 0.02, 0.04, 0.04, 0.04, 0.04, 0.037, 0.037, 0.037, 0.037, 0.004, 0.004, 0.004, 0.004, 0.007, 0.007, 0.007, 0.007, 0.007, 0.007, 0.007, 0.007, 0.003, 0.003, 0.003, 0.003, 0.004, 0.004, 0.004, 0.004 ]

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7.986193

-0.005729

pbe

true

e7fbd5d4c68db8c28e771ccd8cad0eaf_62_Ni4Te4P8O36

[ "Cl", "Cr", "Fe" ]

4

A2BC

ClCrFe2

Cr1 Fe2 Cl1

3

[ 1, 1, 1 ]

3

[ [ 4.74051655, 0, 0 ], [ 0, 3.45942607, 0 ], [ 0, 0, 3.45942607 ] ]

agm004146787

[ [ 2.370258275, 0, 1.729713035 ], [ 0, 0, 0 ], [ 0, 1.729713035, 1.729713035 ], [ 2.370258275, 1.729713035, 0 ] ]

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

[ "Cr", "Fe", "Fe", "Cl" ]

2023-11-16 06:57:59

[ 0.25, 0.25, 0.5 ]

[ [ 7.684746, 0, 0 ], [ 0, 7.588172, 0 ], [ 0, 0, 7.588172 ] ]

-25.386784

[ 2.899, 2.672, 2.672, 0.117 ]

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

8.558686

5.223059

pbe

true

0b0c85b246c0a4572d12ea8eb7de6e24_123_Cr1Fe2Cl1

[ "Cl", "Cr", "Rh" ]

4

A2BC

Cl2CrRh

Cr1 Rh1 Cl2

3

[ 1, 1, 1 ]

3

[ [ 4.56712334, 0, 0 ], [ 2.28356167, 3.95524484, 0 ], [ 2.28356167, 1.31841495, 3.72904059 ] ]

agm004026621

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

[ "Cr", "Rh", "Cl", "Cl" ]

2023-11-16 06:57:59

[ 0.5, 0.25, 0.25 ]

[ [ 4.9055305, 0, 0 ], [ 0, 4.9055305, 0 ], [ 0, 0, 4.9055305 ] ]

-18.948002

[ 3.486, -0.815, -0.005, -0.026 ]

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

2.99332

0.432332

pbe

true

184a4f4c63ed9f968661d66be61a228e_216_Cr1Rh1Cl2

[ "O", "Pr", "Tl", "V" ]

20

A6B2CD

O6PrTlV2

Pr2 Tl2 V4 O12

4

[ 1, 1, 1 ]

3

[ [ 7.61292734, 0.59756425, 0.65693108 ], [ -0.3389697, 7.62881677, 0.65693108 ], [ -1.37327527, -1.55308653, 5.67964061 ] ]

agm004945511

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[{"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "Pr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pr"]}, {"mass": null, "name": "V", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["V"]}]

[ "Pr", "Pr", "Tl", "Tl", "V", "V", "V", "V", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O" ]

2023-11-16 06:57:59

[ 0.6, 0.1, 0.1, 0.2 ]

[ [ 0.78232455, 0.01045444, 0.02077724 ], [ 0.01045444, 0.7849038, 0.02349773 ], [ 0.02077734, 0.02349784, 0.730848 ] ]

-146.220295

[ 0.009, 0.009, -0.004, -0.004, 1.021, 1.021, 1.021, 1.021, -0.034, -0.034, -0.034, -0.034, -0.017, -0.017, -0.017, -0.017, -0.02, -0.02, -0.02, -0.02 ]

[ [ -0.0024235, 0.00214292, 0 ], [ 0.0024235, -0.00214292, 0 ], [ 0.00077763, -0.0006876, 0 ], [ -0.00077763, 0.0006876, 0 ], [ -0.00181159, -0.00085719, 0.0043802 ], [ 0.00062896, 0.0019029, -0.0043802 ], [ 0.00181159, 0.00085719, -0.0043802 ], [ -0.00062896, -0.0019029, 0.0043802 ], [ -0.00165077, 0.00091407, 0.00148509 ], [ -0.00110929, 0.00152644, -0.00148509 ], [ 0.00165077, -0.00091407, -0.00148509 ], [ 0.00110929, -0.00152644, 0.00148509 ], [ -0.0015538, -0.00229354, 0.00076528 ], [ 0.00208606, 0.00182291, -0.00076528 ], [ 0.0015538, 0.00229354, -0.00076528 ], [ -0.00208606, -0.00182291, 0.00076528 ], [ 0.00184815, 0.00327717, 0.0013665 ], [ -0.00302625, -0.00223547, -0.0013665 ], [ -0.00184815, -0.00327717, -0.0013665 ], [ 0.00302625, 0.00223547, 0.0013665 ] ]

3.999998

-0.000634

pbe

true

be8850faf7ec9a989064c03c0d94a5c2_15_Pr2Tl2V4O12

[ "Cl", "Co", "Ir" ]

4

A2BC

ClCoIr2

Co1 Ir2 Cl1

3

[ 1, 1, 1 ]

3

[ [ 5.20260627, -0.00966003, 0.00160931 ], [ 2.38798402, 4.62220051, -0.00160932 ], [ -3.12043591, -3.41684722, 2.3780754 ] ]

agm004039843

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

[ "Ir", "Ir", "Co", "Cl" ]

2023-11-16 06:57:59

[ 0.25, 0.25, 0.5 ]

[ [ 1.5997434, -0.14475897, -0.10383046 ], [ -0.14475897, 1.7499998, 0.1708675 ], [ -0.10383046, 0.1708675, 2.0561793 ] ]

-23.299733

[ 0.394, 0.263, 1.668, 0.043 ]

[ [ -0.00271661, -0.00165079, 0 ], [ -0.00368015, -0.0022363, 0 ], [ 0.00418948, 0.0025458, 0 ], [ 0.00220728, 0.00134129, 0 ] ]

2.349433

6.220769

pbe

true

a09a73b5ec0af51c8afd7c182dc124b3_44_Co1Ir2Cl1

[ "O", "Pr", "Tl", "W" ]

24

A8B2CD

O8PrTlW2

Pr2 Tl2 W4 O16

4

[ 1, 1, 1 ]

3

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[{"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}, {"mass": null, "name": "Pr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pr"]}]

[ "Pr", "Pr", "Tl", "Tl", "W", "W", "W", "W", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O" ]

2023-11-16 06:57:59

[ 0.6666666666666666, 0.08333333333333333, 0.08333333333333333, 0.16666666666666666 ]

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0

pbe

true

2dc0f4d74b95aea441c1379cd057e8c3_12_Pr2Tl2W4O16

[ "Cl", "Co", "La" ]

4

A2BC

Cl2CoLa

La1 Co1 Cl2

3

[ 1, 1, 1 ]

3

[ [ 5.04799038, 0, 0 ], [ 2.52399519, 4.37168791, 0 ], [ 2.52399519, 1.4572293, 4.12166688 ] ]

agm003846143

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

[ "Cl", "Cl", "Co", "La" ]

2023-11-16 06:57:59

[ 0.5, 0.25, 0.25 ]

[ [ 0.5288805, 0, 0 ], [ 0, 0.5288805, 0 ], [ 0, 0, 0.5288805 ] ]

-17.912742

[ 0.024, 0.064, 1.922, -0.083 ]

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

2.020631

3.075697

pbe

true

f346c126ed81dcef36c55db79873f9d9_216_La1Co1Cl2

[ "Cl", "Co", "Nb" ]

4

A2BC

Cl2CoNb

Nb1 Co1 Cl2

3

[ 1, 1, 1 ]

3

[ [ 1.80507407, 0, 7.98566865 ], [ -0.90253703, 1.56324, 7.98566865 ], [ -0.90253703, -1.56324, 7.98566865 ] ]

agm002759688

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

[ "Nb", "Co", "Cl", "Cl" ]

2023-11-16 06:57:59

[ 0.5, 0.25, 0.25 ]

[ [ 0.3762458, 0, 0 ], [ 0, 0.3762458, 0 ], [ 0, 0, 1.9036065 ] ]

-21.204145

[ -0.088, 1.419, 0.008, 0.008 ]

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, -0.00951555 ], [ 0, 0, 0.00951555 ] ]

1.197961

3.726658

pbe

true

80c56a6c6b597879286df2ab330f9f23_166_Nb1Co1Cl2

[ "Co", "Zn" ]

4

A3B

Co3Zn

Zn1 Co3

2

[ 1, 1, 1 ]

3

[ [ 2.49070495, 0, 0 ], [ 0.83023512, 4.6463157, -1e-8 ], [ 0.83023512, -2.32315481, 4.02382918 ] ]

agm004088681

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

[ "Co", "Co", "Co", "Zn" ]

2023-11-16 06:57:59

[ 0.75, 0.25 ]

[ [ 4.917485, 1.5e-7, 2.7e-7 ], [ 1.5e-7, 5.235511, 0.00000394 ], [ 2.7e-7, 0.00000394, 5.2355156 ] ]

-22.219589

[ 1.627, 1.627, 1.627, -0.06 ]

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

4.727465

5.023413

pbe

true

a01289ab66b1d16e77aef9055dc9c267_166_Zn1Co3

[ "Co", "Zr" ]

2

AB

CoZr

Zr1 Co1

2

[ 1, 1, 1 ]

3

[ [ 3.19957085, 0, 0 ], [ 0, 3.19957085, 0 ], [ 0, 0, 3.19957085 ] ]

agm001191780

[ [ 1.599785425, 1.599785425, 1.599785425 ], [ 0, 0, 0 ] ]

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

[ "Co", "Zr" ]

2023-11-16 06:57:59

[ 0.5, 0.5 ]

[ [ 3.668694, 0, 0 ], [ 0, 3.668694, 0 ], [ 0, 0, 3.668694 ] ]

-16.206813

[ 1.033, -0.067 ]

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

0.925768

1.726137

pbe

true

db14389da90e0610318c334da73ca7f5_221_Zr1Co1

[ "Cr", "Cu" ]

4

AB

CrCu

Cr2 Cu2

2

[ 1, 1, 1 ]

3

[ [ 2.94387928, 0, 0 ], [ 0, 2.94387928, 0 ], [ 0, 0, 5.51554577 ] ]

agm002145313

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

[ "Cr", "Cr", "Cu", "Cu" ]

2023-11-16 06:57:59

[ 0.5, 0.5 ]

[ [ -6.056625, 0, 0 ], [ 0, -6.056625, 0 ], [ 0, 0, -3.1699462 ] ]

-26.396897

[ -0.001, 0.001, 0, 0 ]

[ [ 0, 0, -0.02319711 ], [ 0, 0, 0.02319711 ], [ 0, 0, 0.0103413 ], [ 0, 0, -0.0103413 ] ]

0

2.599409

pbe

true

98ef1964581711131a80d7ac1f27a61b_129_Cr2Cu2

[ "O", "Pu", "Rb", "Zn" ]

20

A6B2CD

O6PuRbZn2

Rb2 Pu2 Zn4 O12

4

[ 1, 1, 1 ]

3

[ [ 6.755779, -1.03566236, -1.07478373 ], [ 0.98486799, 6.9142149, -0.53321026 ], [ 0.98486799, -0.78909367, 6.88970333 ] ]

agm004976182

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

[ "Rb", "Rb", "Pu", "Pu", "Zn", "Zn", "Zn", "Zn", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O" ]

2023-11-16 06:57:59

[ 0.6, 0.1, 0.1, 0.2 ]

[ [ 0.6146743, -0.11327941, -0.11755845 ], [ -0.11327947, 0.4360767, -0.03646713 ], [ -0.11755852, -0.03646713, 0.4333718 ] ]

-132.179073

[ -0.001, -0.001, 1.427, 1.427, -0.014, -0.014, -0.014, -0.014, -0.061, -0.061, -0.061, -0.061, -0.053, -0.053, -0.053, -0.053, -0.07, -0.07, -0.07, -0.07 ]

[ [ 0, -0.0011215, 0.00108068 ], [ 0, 0.0011215, -0.00108068 ], [ 0, 0.00187043, -0.00180235 ], [ 0, -0.00187043, 0.00180235 ], [ 0.00092042, 0.00039895, -0.00138474 ], [ -0.00092042, 0.00139858, -0.00034736 ], [ -0.00092042, -0.00039895, 0.00138474 ], [ 0.00092042, -0.00139858, 0.00034736 ], [ -0.00145, -0.00091004, -0.00225145 ], [ 0.00145, 0.00221617, 0.00099286 ], [ 0.00145, 0.00091004, 0.00225145 ], [ -0.00145, -0.00221617, -0.00099286 ], [ 0.00013225, 0.0012852, 0.00142694 ], [ -0.00013225, -0.00137833, -0.0013372 ], [ -0.00013225, -0.0012852, -0.00142694 ], [ 0.00013225, 0.00137833, 0.0013372 ], [ 0.00126917, -0.0027403, -0.00127123 ], [ -0.00126917, 0.00116879, 0.00278553 ], [ -0.00126917, 0.0027403, 0.00127123 ], [ 0.00126917, -0.00116879, -0.00278553 ] ]

1.999562

-0.318855

pbe

true

2ea5f87d8291cafc006463bafbe013c9_15_Rb2Pu2Zn4O12

[ "Al", "La", "Ni" ]

5

A2B2C

AlLa2Ni2

La2 Al1 Ni2

3

[ 1, 1, 1 ]

3

[ [ 3.5461189, 0, 0 ], [ 0, 3.5461189, 0 ], [ 1.77305945, 1.77305945, 8.9568604 ] ]

agm002909029

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

[ "Ni", "Ni", "Al", "La", "La" ]

2023-11-16 06:57:59

[ 0.2, 0.4, 0.4 ]

[ [ -2.4292514, 0, 0 ], [ 0, -2.4292514, 0 ], [ 0, 0, -2.129869 ] ]

-25.892178

[ 0, 0, 0, 0, 0 ]

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0.00540342 ], [ 0, 0, -0.00540342 ] ]

0

4.014275

pbe

true

c82943abfc2cdfdb3699904612005e5e_139_La2Al1Ni2

[ "O", "Pu", "S", "Sm" ]

5

A2BCD

O2PuSSm

Sm1 Pu1 S1 O2

4

[ 1, 1, 1 ]

3

[ [ 3.82691844, 0, 0 ], [ 0, 3.82691844, 0 ], [ -1.91345922, -1.91345922, 6.09013416 ] ]

agm005014837

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[{"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}, {"mass": null, "name": "Pu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pu"]}, {"mass": null, "name": "Sm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sm"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}]

[ "Sm", "Pu", "S", "O", "O" ]

2023-11-16 06:57:59

[ 0.4, 0.2, 0.2, 0.2 ]

[ [ 0.32466424, 0, 0 ], [ 0, 0.32466424, 0 ], [ 0, 0, 0.37285227 ] ]

-46.770401

[ 0.033, 4.935, -0.045, -0.042, -0.042 ]

[ [ 0, 0, 0.0021291 ], [ 0, 0, -0.00222648 ], [ 0, 0, 0.00014057 ], [ 0, 0, -0.00002159 ], [ 0, 0, -0.00002159 ] ]

5

11.157687

pbe

true

00eabcb4ad79842843b0d3a98aae0fe6_107_Sm1Pu1S1O2

[ "O", "Pu", "S", "Tm" ]

5

A2BCD

O2PuSTm

Tm1 Pu1 S1 O2

4

[ 1, 1, 1 ]

3

[ [ 3.75299502, 0, 0 ], [ 0, 3.75299502, 0 ], [ -1.87649751, -1.87649751, 5.96667946 ] ]

agm005010156

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[{"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Tm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tm"]}, {"mass": null, "name": "Pu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pu"]}]

[ "Tm", "Pu", "S", "O", "O" ]

2023-11-16 06:57:59

[ 0.4, 0.2, 0.2, 0.2 ]

[ [ 0.4518532, 0, 0 ], [ 0, 0.4518532, 0 ], [ 0, 0, 0.5585739 ] ]

-46.78399

[ 0.051, 4.93, -0.06, -0.038, -0.038 ]

[ [ 0, 0, 0.00125294 ], [ 0, 0, 0.00139132 ], [ 0, 0, -0.00415436 ], [ 0, 0, 0.00075505 ], [ 0, 0, 0.00075505 ] ]

5.000001

10.127396

pbe

true

d3eaabeb0ab6da79ab6e79235203003c_107_Tm1Pu1S1O2

[ "Cl", "Ta", "V" ]

8

A2BC

Cl2TaV

Ta2 V2 Cl4

3

[ 1, 1, 1 ]

3

[ [ 5.66925563, 0, 0 ], [ 0, 5.66925563, 0 ], [ 2.83462782, 2.83462782, 4.99593413 ] ]

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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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2023-11-16 06:57:59

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2023-11-16 06:57:59

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O6Rb2ReSc

Rb2 Sc1 Re1 O6

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[ 1, 1, 1 ]

3

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2023-11-16 06:57:59

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Hg2 S2

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2023-11-16 06:57:59

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2023-11-16 06:57:59

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Tc2 Hg2

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2023-11-16 06:57:59

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Hg4 Te1

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2023-11-16 06:57:59

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2023-11-16 06:57:59

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