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values | spacegroup_number float64 1 229 ⌀ | energy_above_hull float64 -0.09 0.07 ⌀ | TS_dft stringdate 2025-10-24 14:17:09 2026-02-25 07:42:09 ⌀ | wavelength_nm float64 1.06k 1.06k ⌀ | n_xx float64 0.32 10.4 ⌀ | n_yy float64 0.32 10.5 ⌀ | n_zz float64 0.32 10.5 ⌀ | delta_n_xx_yy float64 0 7.34 ⌀ | delta_n_yy_zz float64 0 6.36 ⌀ | delta_n_xx_zz float64 0 7.33 ⌀ | dn_dft float64 0 7.34 ⌀ | relaxation_energy_dft float64 -238.17 291 ⌀ | k_xx float64 0 13.3 ⌀ | k_yy float64 0 13.3 ⌀ | k_zz float64 0 12.4 ⌀ | relaxation_energy_mattersim float64 -238.43 -0.1 ⌀ | norm_rmsd_dft_mattersim float64 0 0.3 ⌀ | structure_dft stringlengths 2 6.51k | structure_mattersim stringlengths 587 6.81k ⌀ | k_diag_avg_dft float64 0 11.1 ⌀ | max_k_dft float64 0 13.3 ⌀ | embedding listlengths 256 256 ⌀ | embedding_dft listlengths 256 256 ⌀ | cluster_id int64 0 9 ⌀ | cluster_id_dft int64 0 9 ⌀ | mace_dn float64 -0.21 4.76 ⌀ | mace_k_diag_avg float64 -0.19 9.23 ⌀ | mace_dn_dft float64 -0.34 5.04 ⌀ | mace_k_diag_avg_dft float64 -0.19 9.56 ⌀ | source stringclasses 3
values | model stringclasses 168
values |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
mp-961678 | Sc1 Co1 Te1 | Sc4 Co4 Te4 | F-43m | 216 | null | 2026-02-25 06:22:24 | 1,064 | 5.031238 | 5.031248 | 5.031248 | 0.00001 | 0 | 0.00001 | 0.00001 | -18.770598 | 0.217163 | 0.217163 | 0.217163 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.668583604695515, -2.84935305e-07, 2.118058610117719], [1.2228612177922191, 3.458773041666559, 2.1180586841044913], [-1.625649885e-07, -2.03148413e-08, 4.236115488167972]], "pbc": [true, true, true], "a": 4.23611590263... | null | 0.217163 | 0.217163 | null | [
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0.2005272956777375,
0.10149607... | null | 6 | null | null | 0.138064 | 0.335647 | other | null |
mp-3240808 | Y1 H1 O1 | Y4 H4 O4 | F-43m | 216 | null | 2026-02-25 00:32:26 | 1,064 | 2.241255 | 2.241232 | 2.241255 | 0.000022 | 0.000022 | 0 | 0.000022 | -21.668337 | 0.004685 | 0.004685 | 0.004685 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.2219089044183966, 9.3985526098e-06, 1.8601790261893194], [1.073978418078465, 3.0376392955342193, 1.860179650306626], [1.4624559618e-06, 1.7961502184e-06, 3.720354532607444]], "pbc": [true, true, true], "a": 3.72034447... | null | 0.004685 | 0.004685 | null | [
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0.20825338605690716,
-0.0300... | null | 6 | null | null | 0.151922 | 0.205067 | other | null |
mp-924130 | Ti1 Ni1 Sn1 | Ti4 Ni4 Sn4 | F-43m | 216 | null | 2026-02-25 06:02:55 | 1,064 | 6.673931 | 6.673931 | 6.673936 | 0 | 0.000005 | 0.000005 | 0.000005 | -18.611741 | 1.113714 | 1.113714 | 1.113698 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6026292735897547, -6.685661364e-06, 2.0799914366983865], [1.2008831977087904, 3.396590973249269, 2.0799892854308664], [-3.8660608195e-06, 1.072838681e-07, 4.159963164514574]], "pbc": [true, true, true], "a": 4.1599641... | null | 1.113709 | 1.113714 | null | [
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0.03132... | null | 6 | null | null | 0.66772 | 0.946026 | other | null |
mp-9124 | Li1 Zn1 As1 | Li4 Zn4 As4 | F-43m | 216 | null | 2026-02-25 05:48:19 | 1,064 | 3.361427 | 3.361427 | 3.361427 | 0 | 0 | 0 | 0 | -9.218049 | 0.317633 | 0.317633 | 0.317633 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.605808478370649, 1.7956780568e-06, 2.0818164997710022], [1.201937915104294, 3.3995881271729225, 2.0818163845250224], [2.8939513646e-06, 1.9061848251e-06, 4.1636299810387145]], "pbc": [true, true, true], "a": 4.1636299... | null | 0.317633 | 0.317633 | null | [
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0.014545313103514201,
0.08131390303783877,
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0.10027066037769428,
0.01825... | null | 6 | null | null | 0.098264 | 0.233378 | other | null |
mp-1187244 | Ta1 P1 | Ta1 P1 | P-6m2 | 187 | null | 2026-02-25 02:36:25 | 1,064 | 4.086328 | 4.086331 | 3.282501 | 0.000003 | 0.803831 | 0.803827 | 0.803831 | -19.109283 | 1.147901 | 1.147912 | 2.362924 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[1.6387496164405804, -2.838397101644383, 0.0], [1.6387496164405804, 2.838397101644383, 0.0], [0.0, 0.0, 3.332695949235927]], "pbc": [true, true, true], "a": 3.2774988042724567, "b": 3.2774988042724567, "c": 3.33269594923... | null | 1.552912 | 2.362924 | null | [
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0.04801216289740193,
0.26439494032020916,
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0.19111171432971,
0.21177735695888... | null | 6 | null | null | 0.195729 | 1.748473 | other | null |
mp-11514 | Nb1 Pt2 | Nb2 Pt4 | Immm | 71 | null | 2026-02-25 07:27:08 | 1,064 | 5.357049 | 5.528632 | 4.905687 | 0.171583 | 0.622945 | 0.451362 | 0.622945 | -24.521787 | 1.981408 | 2.066126 | 2.051089 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.671285383500614, 0.000269066384772, -0.8019746449043835], [-0.4784219760711331, 3.574455367845985, -1.596974176121799], [0.0051461229513822, 0.0065999669325433, 4.873146590443086]], "pbc": [true, true, true], "a": 2.7... | null | 2.032874 | 2.066126 | null | [
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0.11007878166662798,
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0.0005026000495566563,
0.10733671235885174,
0.12987801689987424,
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0.1713841658683497,
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0.22627360963361035,
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0.006029302205353887,
0.13677562... | null | 6 | null | null | 0.61145 | 3.2412 | other | null |
mp-11549 | V1 Pd2 | V2 Pd4 | Immm | 71 | null | 2026-02-25 07:42:09 | 1,064 | 5.567288 | 5.162695 | 6.44265 | 0.404593 | 1.279954 | 0.875361 | 1.279954 | -20.102569 | 3.34407 | 3.041435 | 3.101457 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.546519916437787, -0.0005936239603412, -0.7711808669299812], [-0.4594259783272082, 3.475394575646223, -1.5085926748695717], [0.0308983336580736, -0.0540716480411154, 4.674967275942335]], "pbc": [true, true, true], "a":... | null | 3.16232 | 3.34407 | null | [
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0.12356377361283344,
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0.041462465231280186,
0.18900113233217788,
0.04274860817478884,
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-0.00517897... | null | 6 | null | null | 0.967236 | 2.761117 | other | null |
mp-1220023 | Os1 Ru1 | Os1 Ru1 | P-6m2 | 187 | null | 2026-02-25 06:37:42 | 1,064 | 5.901796 | 5.901644 | 6.55721 | 0.000152 | 0.655566 | 0.655414 | 0.655566 | -20.536577 | 1.420983 | 1.420528 | 3.333842 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[-1.3549655461790413, -2.3468534991640233, 0.0], [-1.3549655461790413, 2.3468534991640233, 0.0], [0.0, 0.0, -4.289840098292411]], "pbc": [true, true, true], "a": 2.709917522337292, "b": 2.709917522337292, "c": 4.28984009... | null | 2.058451 | 3.333842 | null | [
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0.319812285642125,
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0.3258809916490742,
0.24704159504366802,
0.11243423862511218,
-0.07574486014404924,... | null | 6 | null | null | 0.590705 | 0.774414 | other | null |
mp-567636 | V1 Fe1 Sb1 | V4 Fe4 Sb4 | F-43m | 216 | null | 2026-02-25 04:19:35 | 1,064 | 8.250258 | 8.250256 | 8.250258 | 0.000001 | 0.000001 | 0 | 0.000001 | -21.917981 | 2.151151 | 2.151145 | 2.151151 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5109327937569934, 6.574811466e-07, 2.027038351476602], [1.1703104992050728, 3.3101383226380543, 2.0270384363248573], [1.999206592e-07, 2.451796618e-07, 4.054075340646323]], "pbc": [true, true, true], "a": 4.0540761661... | null | 2.151149 | 2.151151 | null | [
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0.06109679966554878,
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0.09834940292925587,
0.3773245498383127,
0.026828068491113525,
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0.16680926294197243,
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0.19352339081913397,
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0.09284360138775384,
0.13225... | null | 6 | null | null | 0.192162 | 1.290629 | other | null |
mp-1219509 | Re1 Os1 | Re1 Os1 | P-6m2 | 187 | null | 2026-02-25 06:14:14 | 1,064 | 4.528937 | 4.528623 | 5.456189 | 0.000315 | 0.927567 | 0.927252 | 0.927567 | -23.79303 | 1.507771 | 1.508086 | 2.937022 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[-1.3714121003877184, -2.375385829113237, 0.0], [-2.7428254906113336, 1.3243379536e-06, 0.0], [0.0, 0.0, -4.38553577804006]], "pbc": [true, true, true], "a": 2.7428505220375814, "b": 2.7428254906116534, "c": 4.3855357780... | null | 1.984293 | 2.937022 | null | [
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0.05031511773697088,
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0.19761436613619252,
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0.4489369637063881,
0.05070433552565154,
0.09270654722250021,
-0.126711585540... | null | 6 | null | null | 0.83481 | 2.34468 | other | null |
mp-3247470 | Np1 H1 O1 | Np4 H4 O4 | F-43m | 216 | null | 2026-02-25 00:38:59 | 1,064 | 3.161132 | 3.206773 | 3.161104 | 0.04564 | 0.045669 | 0.000028 | 0.045669 | -26.220147 | 3.324268 | 3.315312 | 3.324361 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.756816997826381, -1.3447791715e-06, -0.0003163760061128], [-1.8782512912853013, 2.656156237560667, -1.8782509764062876], [-0.0003163771779333, -1.5248804086e-06, 3.7568161191536302]], "pbc": [true, true, true], "a": 3... | null | 3.321313 | 3.324361 | null | [
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0.023953555927375785,
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0.12553102917164552,
0.1895791961944815,
0.09869660... | null | 6 | null | null | 0.048174 | 3.366659 | other | null |
mp-961682 | Ti1 Sn1 Pd1 | Ti4 Sn4 Pd4 | F-43m | 216 | null | 2026-02-25 06:23:34 | 1,064 | 6.744525 | 6.744525 | 6.744525 | 0 | 0 | 0 | 0 | -18.504557 | 0.879439 | 0.879439 | 0.879439 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7544073863279905, 7.89054551e-08, 2.1676085092319184], [1.251469645204387, 3.5396884139950613, 2.16760885683159], [1.588389955e-07, 3.097577692e-07, 4.335216753959806]], "pbc": [true, true, true], "a": 4.3352164273319... | null | 0.879439 | 0.879439 | null | [
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0.03987968642894987,
0.06273517657082885,
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-0.0030... | null | 6 | null | null | -0.003395 | 0.887027 | other | null |
mp-569779 | Sc1 Sb1 Pd1 | Sc4 Sb4 Pd4 | F-43m | 216 | null | 2026-02-25 04:44:53 | 1,064 | 5.268051 | 5.268051 | 5.268051 | 0 | 0 | 0 | 0 | -18.636844 | 0.314737 | 0.314737 | 0.314737 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.853438542419468, 4.727733878e-07, 2.224783946815107], [1.2844796202464708, 3.6330557712453766, 2.224783946815107], [0.0, 0.0, 4.449567893630214]], "pbc": [true, true, true], "a": 4.44956764306492, "b": 4.4495669162081... | null | 0.314737 | 0.314737 | null | [
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0.03714849641269233,
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0.10216313065658622,
0.011003... | null | 6 | null | null | 0.056262 | 0.194624 | other | null |
mp-961685 | Na1 Ca1 As1 | Na4 Ca4 As4 | F-43m | 216 | null | 2026-02-25 06:25:37 | 1,064 | 2.87837 | 2.87837 | 2.87837 | 0 | 0 | 0 | 0 | -10.514564 | 0.034881 | 0.034881 | 0.034881 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.216559802797228, 4.787518806e-07, 2.4344325947428094], [1.4055199806765566, 3.9754112990259127, 2.4344321423143236], [1.1783529547e-06, 2.846499506e-07, 4.868865132527882]], "pbc": [true, true, true], "a": 4.868864203... | null | 0.034881 | 0.034881 | null | [
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0.06180909251042912,
0.0... | null | 1 | null | null | 0.102436 | 0.516819 | other | null |
mp-644311 | Cu1 Pt1 | Cu3 Pt3 | R-3m | 166 | null | 2026-02-25 01:11:34 | 1,064 | 1.998157 | 1.998164 | 5.136078 | 0.000007 | 3.137913 | 3.13792 | 3.13792 | -10.0514 | 13.309539 | 13.309766 | 5.474878 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[1.332782071457921, 0.7694811985810502, 4.319117105847898], [-1.332782071457921, 0.7694811985810502, 4.319117105847898], [0.0, -1.53896641934365, 4.319117847588917]], "pbc": [true, true, true], "a": 4.585104354210198, "b... | null | 10.698061 | 13.309766 | null | [
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0.05611454... | null | 6 | null | null | 2.800825 | 9.563639 | other | null |
mp-1229015 | Ag1 Pt1 | Ag3 Pt3 | R-3m | 166 | null | 2026-02-25 00:44:46 | 1,064 | 4.429559 | 4.429559 | 4.204768 | 0 | 0.224791 | 0.224791 | 0.224791 | -8.908089 | 1.205278 | 1.205278 | 1.490796 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[-1.9588402459695353, -1.9588402459695353, 0.0], [-0.0041001913469618, 1.9629404373164971, -1.9620017799445741], [2.0643124330214953, -2.064312433021495, -4.020992803741418]], "pbc": [true, true, true], "a": 2.7702184423... | null | 1.300451 | 1.490796 | null | [
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-0.015265055283122303,
0.1109211081... | null | 6 | null | null | 2.612441 | 3.528869 | other | null |
mp-621592 | Y1 Pb1 Au1 | Y4 Pb4 Au4 | F-43m | 216 | null | 2026-02-25 05:25:42 | 1,064 | 5.48019 | 5.48019 | 5.48019 | 0 | 0 | 0 | 0 | -15.276587 | 3.843863 | 3.843863 | 3.843863 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[0.0, 3.3814955077495137, 3.3814955077495137], [3.3814955077495137, 0.0, 3.3814955077495137], [3.3814955077495137, 3.3814955077495137, 0.0]], "pbc": [true, true, true], "a": 4.782156808163058, "b": 4.782156808163058, "c"... | null | 3.843863 | 3.843863 | null | [
-0.019169649792996093,
-0.11512252024488796,
0.08918954389060703,
-0.10648037712798025,
0.040068239890786256,
-0.00006181112709346959,
-0.047254052759343544,
-0.15644688459008324,
0.11843170066733466,
0.0070031388260793775,
0.03543556154720542,
-0.14312535366223203,
0.09778834577583279,
0.... | null | 6 | null | null | 0.249715 | 3.648777 | other | null |
mp-1229012 | Ag1 Pd1 | Ag3 Pd3 | R-3m | 166 | null | 2026-02-25 00:36:58 | 1,064 | 3.894424 | 3.894424 | 4.027093 | 0 | 0.132669 | 0.132669 | 0.132669 | -8.042268 | 2.877575 | 2.877575 | 2.639125 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[-1.9778223305533948, -1.9778223305533948, 0.0], [-0.0029831628328216, 1.9808054933862176, -1.9740385114779768], [2.0045831265981975, -2.004583126598197, -3.9687818592753]], "pbc": [true, true, true], "a": 2.797063163832... | null | 2.798092 | 2.877575 | null | [
0.026835667863669893,
0.009356721391118955,
0.05702318719548052,
0.09401107848949383,
0.09236927772215597,
-0.006554976920294473,
0.01369689199240862,
-0.18553099402733353,
0.15794583390386663,
-0.025181615458604756,
-0.0034497954987357284,
-0.06733154782762751,
-0.016904595451736323,
0.04... | null | 6 | null | null | 1.139309 | 1.583782 | other | null |
mp-3161 | Li1 Al1 Si1 | Li4 Al4 Si4 | F-43m | 216 | null | 2026-02-25 00:35:11 | 1,064 | 4.838367 | 4.838367 | 4.838357 | 0 | 0.00001 | 0.00001 | 0.00001 | -11.706687 | 0.094856 | 0.094856 | 0.094857 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6086251317714018, -8.98968732e-08, 2.083440747378401], [1.2028752773194344, 3.4022439974084935, 2.0834407720320085], [-2.241057489e-07, -1.282927639e-07, 4.166880885537253]], "pbc": [true, true, true], "a": 4.16688141... | null | 0.094856 | 0.094857 | null | [
-0.1606559370662428,
-0.07308893627859178,
0.0031019952357239666,
0.01982024416988143,
-0.08551493957959377,
0.14916110179735534,
0.013368166996143552,
-0.1204757804509566,
0.10407979508063264,
-0.009615374424286907,
0.0953467843817765,
-0.15749565093004822,
0.046299575087514165,
0.0304728... | null | 6 | null | null | 0.063406 | 0.101234 | other | null |
mp-1183209 | Ag1 Pt1 | Ag1 Pt1 | P-6m2 | 187 | null | 2026-02-25 01:40:34 | 1,064 | 3.298732 | 3.298732 | 6.112108 | 0 | 2.813377 | 2.813377 | 2.813377 | -8.876791 | 0.790652 | 0.790652 | 0.67444 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[1.3831735077896978, -2.3957269650104744, 0.0], [1.3831735077896978, 2.3957269650104744, 0.0], [0.0, 0.0, 4.751314003481089]], "pbc": [true, true, true], "a": 2.766347166125314, "b": 2.766347166125314, "c": 4.75131400348... | null | 0.751915 | 0.790652 | null | [
0.12591525338246295,
0.1444072821129239,
0.08788409515456502,
0.06517832414328018,
0.037277561267526155,
0.03554303835080107,
-0.039949323711824886,
-0.308323626245824,
0.153227814138708,
-0.08314031151490564,
-0.003489826476496767,
-0.0861348764382659,
-0.015622973590085645,
0.11061956809... | null | 6 | null | null | 2.60693 | 3.561816 | other | null |
mp-1062030 | Ti1 S2 | Ti2 S4 | C2/m | 12 | null | 2026-02-25 07:20:44 | 1,064 | 4.689524 | 5.219633 | 3.811284 | 0.530109 | 1.408348 | 0.878239 | 1.408348 | -19.734806 | 2.379965 | 2.372312 | 1.24197 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.9102144834844395, 1.6912859602446664, -0.2590660420761201], [2.9102144834844395, -1.6912859602446664, -0.2590660420761201], [0.5341381507358796, 0.0, -6.005248673370844]], "pbc": [true, true, true], "a": 3.37593124239... | null | 1.998082 | 2.379965 | null | [
-0.09154105011771842,
0.13705683491293663,
-0.08678986204426747,
0.15864171310593475,
0.0011397291624248296,
-0.03292532799233255,
-0.06014154067633129,
-0.018134153175475894,
0.04984761881618071,
0.009264428203605438,
0.06289120797809045,
-0.05731994694934626,
0.0632692449687861,
0.006249... | null | 6 | null | null | 1.218575 | 0.15048 | other | null |
mp-11531 | V1 Ni2 | V2 Ni4 | Immm | 71 | null | 2026-02-25 07:39:45 | 1,064 | 5.207112 | 5.721344 | 6.709233 | 0.514232 | 0.987888 | 1.50212 | 1.50212 | -20.554424 | 3.141674 | 3.121967 | 2.641383 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.3779889491114736, 0.0012705492329669, -0.7180425927873175], [-0.4327727141054844, 3.209465342864999, -1.4221495655549987], [0.0225033059382344, -0.0202886943250272, 4.3244098550367545]], "pbc": [true, true, true], "a"... | null | 2.968341 | 3.141674 | null | [
0.01418689796594945,
0.12892113442063877,
-0.031107111336387952,
0.0890787732749556,
0.15579021855578543,
0.015182902833209838,
-0.07688801583503874,
-0.09014642391236072,
0.1446430774628925,
-0.09152485191385239,
0.032467328373256964,
0.02363846618158909,
-0.04808625065949928,
0.011425385... | null | 6 | null | null | 1.392053 | 2.206694 | other | null |
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