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0.23
⌀ | total_magnetization_normalized_formula_units
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100
⌀ | num_unique_magnetic_sites
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112
⌀ | types_of_magnetic_species
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stringclasses 1
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95,439,951,232,298,660,000B
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46.9k
⌀ | n
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216
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119
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10
⌀ | theoretical
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classes | __index_level_0__
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25k
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mp-1195646 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[10.263891999999998, 0.0, 0.0], [0.0, 9.727529, 0.0], [0.0, 0.0, 4.976539999999999]], "pbc": [true, true, true], "a": 10.263891999999998, "b": 9.727529, "c": 4.976539999999999, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 496.8692348901758}, "properties": {}, "sites": [{"species": [{"element": "Na", "occu": 1}], "abc": [0.3694679999999998, 0.09257700000000002, 0.31639499999999987], "xyz": [3.7921796494559974, 0.9005454522330002, 1.574552373299999], "properties": {}, "label": "Na"}, {"species": [{"element": "Na", "occu": 1}], "abc": [0.6305320000000002, 0.907423, 0.8163949999999999], "xyz": [6.471712350544001, 8.826983547767, 4.062822373299999], "properties": {}, "label": "Na"}, {"species": [{"element": "Na", "occu": 1}], "abc": [0.1305320000000002, 0.592577, 0.8163949999999999], "xyz": [1.3397663505440018, 5.764309952233001, 4.062822373299999], "properties": {}, 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"O2-",
"Na+",
"V5+",
"H+",
"F-"
] | false | 10,738 |
mp-1199265 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[27.03761, 0.0, 0.0], [0.0, 7.187744, 0.0], [-0.6073509999999999, 0.0, 7.855709]], "pbc": [true, true, true], "a": 27.03761, "b": 7.187744, "c": 7.879152183444739, "alpha": 90.0, "beta": 94.42093285455206, "gamma": 90.0, "volume": 1526.6739233003111}, "properties": {}, "sites": [{"species": [{"element": "Nb", "occu": 1}], "abc": [0.4289835, 0.4926845, 0.262737], "xyz": [11.439114989748001, 3.5412900587680003, 2.063985415533], "properties": {}, "label": "Nb"}, {"species": [{"element": "Nb", "occu": 1}], "abc": [0.07101649999999998, 0.9926845, 0.237263], "xyz": [1.7760145102519995, 7.1351620587680005, 1.863869084467], "properties": {}, "label": "Nb"}, {"species": [{"element": "Nb", "occu": 1}], "abc": [0.07101649999999998, 0.007315499999999975, 0.737263], "xyz": [1.4723390102519998, 0.05258194123199982, 5.791723584467], "properties": {}, "label": "Nb"}, {"species": [{"element": 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mp-30760 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[6.633846855973812, 0.0, 0.0], [0.0, 6.633846855973812, 0.0], [0.0, 0.0, 6.633846855973812]], "pbc": [true, true, true], "a": 6.633846855973812, "b": 6.633846855973812, "c": 6.633846855973812, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 291.9418289851973}, "properties": {}, "sites": [{"species": [{"element": "Li", "occu": 1}], "abc": [0.25, 0.75, 0.25], "xyz": [1.658461713993453, 4.975385141980359, 1.658461713993453], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.25, 0.25, 0.25], "xyz": [1.658461713993453, 1.658461713993453, 1.658461713993453], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.5, 0.0, 0.0], "xyz": [3.316923427986906, 0.0, 0.0], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.25, 0.25, 0.75], "xyz": [1.658461713993453, 1.658461713993453, 4.975385141980359], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.25, 0.75, 0.75], "xyz": [1.658461713993453, 4.975385141980359, 4.975385141980359], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.5, 0.5, 0.5], "xyz": [3.316923427986906, 3.316923427986906, 3.316923427986906], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.75, 0.75, 0.75], "xyz": [4.975385141980359, 4.975385141980359, 4.975385141980359], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.75, 0.25, 0.75], "xyz": [4.975385141980359, 1.658461713993453, 4.975385141980359], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.0, 0.0, 0.5], "xyz": [0.0, 0.0, 3.316923427986906], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.75, 0.25, 0.25], "xyz": [4.975385141980359, 1.658461713993453, 1.658461713993453], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.75, 0.75, 0.25], "xyz": [4.975385141980359, 4.975385141980359, 1.658461713993453], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.0, 0.5, 0.0], "xyz": [0.0, 3.316923427986906, 0.0], "properties": {}, "label": "Li"}, {"species": [{"element": "Pb", "occu": 1}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "properties": {}, "label": "Pb"}, {"species": [{"element": "Pb", "occu": 1}], "abc": [0.0, 0.5, 0.5], "xyz": [0.0, 3.316923427986906, 3.316923427986906], "properties": {}, "label": "Pb"}, {"species": [{"element": "Pb", "occu": 1}], "abc": [0.5, 0.0, 0.5], "xyz": [3.316923427986906, 0.0, 3.316923427986906], "properties": {}, "label": "Pb"}, {"species": [{"element": "Pb", "occu": 1}], "abc": [0.5, 0.5, 0.0], "xyz": [3.316923427986906, 3.316923427986906, 0.0], "properties": {}, "label": "Pb"}]} | false | 225 | cubic | -16.26219 | -2.681452 | -0.321598 | 0.00196 | false | null | AVAILABLE | AVAILABLE | 0 | null | null | 4.135376 | false | true | None | AVAILABLE | AVAILABLE | false | NM | 0 | 0 | 0 | 0 | 0 | null | AVAILABLE | AVAILABLE | 5.508 | 0.251 | null | null | null | null | null | [] | false | 2,506 |
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"xyz": [7.236169499999999, 4.824113, 2.3464725], "properties": {}, "label": "Si"}]} | false | 141 | tetragonal | -6.938498 | -6.926664 | -0.291739 | 0.055433 | false | null | AVAILABLE | AVAILABLE | 0 | null | null | 6.096975 | false | true | None | AVAILABLE | AVAILABLE | true | FiM | 19.139528 | 0.065718 | 9.569764 | 20 | 3 | AVAILABLE | null | null | null | null | null | null | null | null | null | [] | false | 1,058 |
mp-1035796 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[4.24000573, 0.0, 0.0], [0.0, 8.53858852, 0.0], [0.0, 0.0, 8.56664449]], "pbc": [true, true, true], "a": 4.24000573, "b": 8.53858852, "c": 8.56664449, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 310.1439208728871}, "properties": {}, "sites": [{"species": [{"element": "Mg", "occu": 1}], "abc": [0.0, 0.5, 0.0], "xyz": [0.0, 4.26929426, 0.0], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.0, 0.5, 0.5], "xyz": [0.0, 4.26929426, 4.283322245], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.5, 0.0, 0.2526046400000001], "xyz": [2.120002865, 0.0, 2.1639741474044345], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.5, 0.0, 0.7473953599999998], "xyz": [2.120002865, 0.0, 6.402670342595565], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", 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"Cu+",
"Mg2+",
"O2-",
"Fe3+"
] | true | 16,997 |
mp-1076891 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[11.524682580345978, 0.0, 0.0], [-0.01714215136492345, 11.74950552822865, 0.0], [-5.744669907505642, -5.86247399233689, 15.459074340965524]], "pbc": [true, true, true], "a": 11.524682580345978, "b": 11.749518033146254, "c": 17.502937271684598, "alpha": 109.53989200153394, "beta": 109.1602727014215, "gamma": 90.08359264360065, "volume": 2093.3027704477317}, "properties": {}, "sites": [{"species": [{"element": "K", "occu": 1}], "abc": [0.6944429999999999, 0.9569089999999998, 0.8905519999999999], "xyz": [2.870904390753779, 6.022369646688144, 13.767109572495528], "properties": {}, "label": "K"}, {"species": [{"element": "K", "occu": 1}], "abc": [0.6953079999999999, 0.4539340000000001, 0.8910059999999999], "xyz": [2.886887234630544, 0.11000054043482344, 13.774127992246324], "properties": {}, "label": "K"}, {"species": [{"element": "K", "occu": 1}], "abc": [0.19350299999999981, 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0.00524 | 0 | 0 | null | null | null | null | null | null | null | null | null | null | [
"In3+",
"Pb2+",
"Se2-",
"Bi3+"
] | true | 11,659 |
mp-1037796 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[8.583183, 0.0, 0.0], [0.0, 8.583183, 0.0], [0.0, 0.0, 8.578049]], "pbc": [true, true, true], "a": 8.583183, "b": 8.583183, "c": 8.578049, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 631.9537087502428}, "properties": {}, "sites": [{"species": [{"element": "Ca", "occu": 1}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "properties": {}, "label": "Ca"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.5, 0.0, 0.0], "xyz": [4.2915915, 0.0, 0.0], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.5, 0.0, 0.5], "xyz": [4.2915915, 0.0, 4.2890245], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.0, 0.5, 0.0], "xyz": [0.0, 4.2915915, 0.0], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.0, 0.5, 0.5], "xyz": [0.0, 4.2915915, 4.2890245], "properties": 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"xyz": [6.3292563105660005, 0.0, 0.0], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.743441, 0.0, 0.5], "xyz": [6.381090152703, 0.0, 4.2890245], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.25195, 0.5, 0.0], "xyz": [2.1625329568500002, 4.2915915, 0.0], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.250782, 0.5, 0.5], "xyz": [2.152507799106, 4.2915915, 4.2890245], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.74805, 0.5, 0.0], "xyz": [6.42065004315, 4.2915915, 0.0], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.7492179999999999, 0.5, 0.5], "xyz": [6.430675200893999, 4.2915915, 4.2890245], "properties": {}, "label": "O"}]} | false | 123 | tetragonal | -6.048216 | -6.391716 | -2.996597 | 0.043854 | false | null | AVAILABLE | null | 0.426 | 9.1339 | 8.7079 | 8.627737 | false | false | None | null | null | true | FM | 1.921582 | 0.003041 | 1.921582 | 1 | 1 | AVAILABLE | null | null | null | null | null | null | null | null | null | [
"Mg2+",
"Ti2+",
"O2-",
"Ca2+"
] | true | 23,436 |
mp-23528 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[6.254159292043176, 0.0, 0.0], [0.0, 14.274816, 0.0], [-0.25001407162355405, 0.0, 6.217453290896057]], "pbc": [true, true, true], "a": 6.254159292043176, "b": 14.274816, "c": 6.222478, "alpha": 90.0, "beta": 92.30271736740347, "gamma": 90.0, "volume": 555.075410379694}, "properties": {}, "sites": [{"species": [{"element": "Mo", "occu": 1}], "abc": [0.031166999999999945, 0.33529299999999995, 0.3034049999999999], "xyz": [0.11906786325416491, 4.786245881087999, 1.8864064157243179], "properties": {}, "label": "Mo"}, {"species": [{"element": "Mo", "occu": 1}], "abc": [0.968833, 0.835293, 0.19659500000000008], "xyz": [6.010084392977234, 11.923653881087999, 1.2223202297237108], "properties": {}, "label": "Mo"}, {"species": [{"element": "Mo", "occu": 1}], "abc": [0.968833, 0.664707, 0.6965950000000001], "xyz": [5.885077357165457, 9.488570118912, 4.331046875171739], "properties": {}, "label": "Mo"}, {"species": [{"element": "Mo", "occu": 1}], "abc": [0.031166999999999945, 0.16470700000000005, 0.8034049999999999], "xyz": [-0.005939172557612116, 2.3511621189120007, 4.995133061172346], "properties": {}, "label": "Mo"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.28403100000000003, 0.07155100000000003, 0.6471980000000002], "xyz": [1.6145665107516947, 1.0213773596160005, 4.0239233349613475], "properties": {}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.715969, 0.571551, 0.8528019999999998], "xyz": [4.26457167385615, 8.158785359616001, 5.302256601382738], "properties": {}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.715969, 0.928449, 0.35280199999999984], "xyz": [4.389578709667927, 13.253438640384, 2.19352995593471], "properties": {}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.28403100000000003, 0.42844899999999997, 0.14719800000000016], "xyz": [1.7395735465634716, 6.1160306403839995, 0.9151966895133189], "properties": {}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.26415200000000005, 0.312492, 0.61134], "xyz": [1.4992050827654457, 4.460765801471999, 3.8009778948563957], "properties": {}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.735848, 0.812492, 0.88866], "xyz": [4.379933101842399, 11.598173801471999, 5.525202041487691], "properties": {}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.735848, 0.687508, 0.38866], "xyz": [4.5049401376541764, 9.814050198528, 2.4164753960396617], "properties": {}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.26415200000000005, 0.187508, 0.11134], "xyz": [1.6242121185772227, 2.676642198528, 0.692251249408367], "properties": {}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.841166, 0.19388700000000003, 0.4463059999999999], "xyz": [5.149203374800767, 2.767701249792, 2.7748867084466555], "properties": {}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.15883400000000003, 0.693887, 0.053694000000000075], "xyz": [0.9799488814306309, 9.905109249792, 0.3338399370013734], "properties": {}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.15883400000000003, 0.806113, 0.5536940000000001], "xyz": [0.8549418456188538, 11.507114750207998, 3.4425665824494023], "properties": {}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.841166, 0.30611299999999997, 0.9463059999999999], "xyz": [5.0241963389889905, 4.369706750208, 5.883613353894684], "properties": {}, "label": "Cl"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.849567, 0.414037, 0.38410999999999995], "xyz": [5.217294442211921, 5.910301992191999, 2.388185983566084], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.15043300000000004, 0.914037, 0.11589000000000005], "xyz": [0.9118578140194776, 13.047709992191999, 0.7205406618819444], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.15043300000000004, 0.585963, 0.61589], "xyz": [0.7868507782077007, 8.364514007808, 3.8292673073299732], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.849567, 0.08596300000000001, 0.88411], "xyz": [5.092287406400144, 1.227106007808, 5.496912629014113], "properties": {}, "label": "O"}]} | false | 14 | monoclinic | -4.528029 | -5.674229 | -1.405524 | 0.083093 | false | null | AVAILABLE | AVAILABLE | 2.4544 | 1.5322 | -0.9222 | -0.788219 | false | false | None | AVAILABLE | AVAILABLE | true | FM | 3.973228 | 0.007158 | 0.993307 | 4 | 1 | AVAILABLE | null | null | null | null | null | null | null | null | null | [
"Cl-",
"Mo5+",
"O2-"
] | false | 1,278 |
mp-1186297 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[7.21690568, 0.0, 0.0], [0.0, 7.21690568, 0.0], [0.0, 0.0, 7.21690568]], "pbc": [true, true, true], "a": 7.21690568, "b": 7.21690568, "c": 7.21690568, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 375.8833495088287}, "properties": {}, "sites": [{"species": [{"element": "Nd", "occu": 1}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "properties": {}, "label": "Nd"}, {"species": [{"element": "Nd", "occu": 1}], "abc": [0.0, 0.5, 0.5], "xyz": [0.0, 3.60845284, 3.60845284], "properties": {}, "label": "Nd"}, {"species": [{"element": "Nd", "occu": 1}], "abc": [0.5, 0.0, 0.5], "xyz": [3.60845284, 0.0, 3.60845284], "properties": {}, "label": "Nd"}, {"species": [{"element": "Nd", "occu": 1}], "abc": [0.5, 0.5, 0.0], "xyz": [3.60845284, 3.60845284, 0.0], "properties": {}, "label": "Nd"}, {"species": [{"element": "Dy", "occu": 1}], "abc": [0.5, 0.0, 0.0], "xyz": [3.60845284, 0.0, 0.0], "properties": {}, "label": "Dy"}, {"species": [{"element": "Dy", "occu": 1}], "abc": [0.5, 0.5, 0.5], "xyz": [3.60845284, 3.60845284, 3.60845284], "properties": {}, "label": "Dy"}, {"species": [{"element": "Dy", "occu": 1}], "abc": [0.0, 0.0, 0.5], "xyz": [0.0, 0.0, 3.60845284], "properties": {}, "label": "Dy"}, {"species": [{"element": "Dy", "occu": 1}], "abc": [0.0, 0.5, 0.0], "xyz": [0.0, 3.60845284, 0.0], "properties": {}, "label": "Dy"}, {"species": [{"element": "Zn", "occu": 1}], "abc": [0.25, 0.75, 0.75], "xyz": [1.80422642, 5.41267926, 5.41267926], "properties": {}, "label": "Zn"}, {"species": [{"element": "Zn", "occu": 1}], "abc": [0.25, 0.25, 0.75], "xyz": [1.80422642, 1.80422642, 5.41267926], "properties": {}, "label": "Zn"}, {"species": [{"element": "Zn", "occu": 1}], "abc": [0.25, 0.25, 0.25], "xyz": [1.80422642, 1.80422642, 1.80422642], "properties": {}, "label": "Zn"}, {"species": [{"element": "Zn", "occu": 1}], "abc": [0.25, 0.75, 0.25], "xyz": [1.80422642, 5.41267926, 1.80422642], "properties": {}, "label": "Zn"}, {"species": [{"element": "Zn", "occu": 1}], "abc": [0.75, 0.75, 0.25], "xyz": [5.41267926, 5.41267926, 1.80422642], "properties": {}, "label": "Zn"}, {"species": [{"element": "Zn", "occu": 1}], "abc": [0.75, 0.25, 0.25], "xyz": [5.41267926, 1.80422642, 1.80422642], "properties": {}, "label": "Zn"}, {"species": [{"element": "Zn", "occu": 1}], "abc": [0.75, 0.25, 0.75], "xyz": [5.41267926, 1.80422642, 5.41267926], "properties": {}, "label": "Zn"}, {"species": [{"element": "Zn", "occu": 1}], "abc": [0.75, 0.75, 0.75], "xyz": [5.41267926, 5.41267926, 5.41267926], "properties": {}, "label": "Zn"}]} | false | 225 | cubic | -20.152339 | -3.298565 | -0.322062 | 0.005752 | false | null | AVAILABLE | null | 0 | null | null | 3.205466 | false | true | None | AVAILABLE | AVAILABLE | false | NM | 0.007354 | 0.000078 | 0.007354 | 0 | 0 | null | null | null | null | null | null | null | null | null | null | [] | true | 2,942 |
mp-1246396 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[8.80266, 0.0, 0.0], [0.0, 8.80266, 0.0], [0.0, 0.0, 7.50443]], "pbc": [true, true, true], "a": 8.80266, "b": 8.80266, "c": 7.50443, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 581.4944396932248}, "properties": {}, "sites": [{"species": [{"element": "Rb", "occu": 1}], "abc": [0.0, 0.5, 0.749496], "xyz": [0.0, 4.40133, 5.6245402672800004], "properties": {}, "label": "Rb"}, {"species": [{"element": "Rb", "occu": 1}], "abc": [0.5, 0.0, 0.750504], "xyz": [4.40133, 0.0, 5.632104732719999], "properties": {}, "label": "Rb"}, {"species": [{"element": "Rb", "occu": 1}], "abc": [0.5, 0.0, 0.25050399999999995], "xyz": [4.40133, 0.0, 1.8798897327199997], "properties": {}, "label": "Rb"}, {"species": [{"element": "Rb", "occu": 1}], "abc": [0.0, 0.5, 0.24949600000000016], "xyz": [0.0, 4.40133, 1.8723252672800013], "properties": {}, "label": "Rb"}, {"species": [{"element": "Rb", "occu": 1}], "abc": [0.212898, 0.212898, 0.5], "xyz": [1.8740687086799999, 1.8740687086799999, 3.752215], "properties": {}, "label": "Rb"}, {"species": [{"element": "Rb", "occu": 1}], "abc": [0.787102, 0.787102, 0.5], "xyz": [6.928591291319999, 6.928591291319999, 3.752215], "properties": {}, "label": "Rb"}, {"species": [{"element": "Rb", "occu": 1}], "abc": [0.712898, 0.712898, 0.0], "xyz": [6.27539870868, 6.27539870868, 0.0], "properties": {}, "label": "Rb"}, {"species": [{"element": "Rb", "occu": 1}], "abc": [0.28710199999999997, 0.28710199999999997, 0.0], "xyz": [2.5272612913199994, 2.5272612913199994, 0.0], "properties": {}, "label": "Rb"}, {"species": [{"element": "Rb", "occu": 1}], "abc": [0.787102, 0.212898, 0.5], "xyz": [6.928591291319999, 1.8740687086799999, 3.752215], "properties": {}, "label": "Rb"}, {"species": [{"element": "Rb", "occu": 1}], "abc": [0.212898, 0.787102, 0.5], "xyz": [1.8740687086799999, 6.928591291319999, 3.752215], "properties": {}, "label": "Rb"}, {"species": [{"element": "Rb", "occu": 1}], "abc": [0.28710199999999997, 0.712898, 0.0], "xyz": [2.5272612913199994, 6.27539870868, 0.0], "properties": {}, "label": "Rb"}, {"species": [{"element": "Rb", "occu": 1}], "abc": [0.712898, 0.28710199999999997, 0.0], "xyz": [6.27539870868, 2.5272612913199994, 0.0], "properties": {}, "label": "Rb"}, {"species": [{"element": "Re", "occu": 1}], "abc": [0.5, 0.5, 0.5], "xyz": [4.40133, 4.40133, 3.752215], "properties": {}, "label": "Re"}, {"species": [{"element": "Re", "occu": 1}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "properties": {}, "label": "Re"}, {"species": [{"element": "N", "occu": 1}], "abc": [0.323616, 0.5, 0.3613979999999999], "xyz": [2.84868161856, 4.40133, 2.712085993139999], "properties": {}, "label": "N"}, {"species": [{"element": "N", "occu": 1}], "abc": [0.676384, 0.5, 0.3613979999999999], "xyz": [5.95397838144, 4.40133, 2.712085993139999], "properties": {}, "label": "N"}, {"species": [{"element": "N", "occu": 1}], "abc": [0.823616, 0.0, 0.13860200000000011], "xyz": [7.250011618559999, 0.0, 1.0401290068600009], "properties": {}, "label": "N"}, {"species": [{"element": "N", "occu": 1}], "abc": [0.17638399999999999, 0.0, 0.13860200000000011], "xyz": [1.5526483814399998, 0.0, 1.0401290068600009], "properties": {}, "label": "N"}, {"species": [{"element": "N", "occu": 1}], "abc": [0.5, 0.323616, 0.6386020000000001], "xyz": [4.40133, 2.84868161856, 4.792344006860001], "properties": {}, "label": "N"}, {"species": [{"element": "N", "occu": 1}], "abc": [0.5, 0.676384, 0.6386020000000001], "xyz": [4.40133, 5.95397838144, 4.792344006860001], "properties": {}, "label": "N"}, {"species": [{"element": "N", "occu": 1}], "abc": [0.0, 0.823616, 0.8613979999999999], "xyz": [0.0, 7.250011618559999, 6.464300993139999], "properties": {}, "label": "N"}, {"species": [{"element": "N", "occu": 1}], "abc": [0.0, 0.17638399999999999, 0.8613979999999999], "xyz": [0.0, 1.5526483814399998, 6.464300993139999], "properties": {}, "label": "N"}]} | false | 137 | tetragonal | -4.649502 | -4.780775 | -0.082191 | 0.15082 | false | null | AVAILABLE | null | 0.2773 | 3.2796 | 3.0023 | 2.899112 | false | false | None | null | null | false | NM | 0.026621 | 0.000046 | 0.01331 | 0 | 0 | null | null | null | null | null | null | null | null | null | null | [
"Rb+",
"Re6+",
"N3-"
] | true | 10,302 |
mp-676449 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[9.254702, 0.0, 0.0], [0.0, 9.297334, 0.0], [-0.00432199999999916, 0.0, 9.298591000000002]], "pbc": [true, true, true], "a": 9.254702, "b": 9.297334, "c": 9.29859200443621, "alpha": 90.0, "beta": 90.02663116822997, "gamma": 90.0, "volume": 800.0884806752622}, "properties": {}, "sites": [{"species": [{"element": "Na", "occu": 1}], "abc": [0.2154819999999999, 0.780589, 0.785175], "xyz": [1.9908281700139996, 7.257396649725999, 7.301021188425001], "properties": {}, "label": "Na"}, {"species": [{"element": "Na", "occu": 1}], "abc": [0.2154819999999999, 0.21941100000000002, 0.785175], "xyz": [1.9908281700139996, 2.039937350274, 7.301021188425001], "properties": {}, "label": "Na"}, {"species": [{"element": "Na", "occu": 1}], "abc": [0.7157089999999999, 0.2806660000000001, 0.714718], "xyz": [6.620584502521999, 2.6094455444440006, 6.645870362338001], "properties": {}, "label": "Na"}, 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"Na+",
"O2-",
"Al3+",
"N+",
"Si4+"
] | true | 23,946 |
mp-567705 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[3.948709673087105, 0.0, 0.0], [0.0, 3.948709673087105, 0.0], [0.0, 0.0, 24.153032111511717]], "pbc": [true, true, true], "a": 3.948709673087105, "b": 3.948709673087105, "c": 24.153032111511717, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 376.6015178051406}, "properties": {}, "sites": [{"species": [{"element": "Ti", "occu": 1}], "abc": [0.5, 0.0, 0.67200248], "xyz": [1.9743548365435526, 0.0, 16.23089747845551], "properties": {}, "label": "Ti"}, {"species": [{"element": "Ti", "occu": 1}], "abc": [0.5, 0.5, 0.42200247999999996], "xyz": [1.9743548365435526, 1.9743548365435526, 10.19263945057758], "properties": {}, "label": "Ti"}, {"species": [{"element": "Ti", "occu": 1}], "abc": [0.5, 0.0, 0.82799752], "xyz": [1.9743548365435526, 0.0, 19.998650688812067], "properties": {}, "label": "Ti"}, {"species": [{"element": "Ti", "occu": 1}], "abc": [0.5, 0.5, 0.57799752], "xyz": [1.9743548365435526, 1.9743548365435526, 13.960392660934136], "properties": {}, "label": "Ti"}, {"species": [{"element": "Ti", "occu": 1}], "abc": [0.0, 0.5, 0.17200247999999996], "xyz": [0.0, 1.9743548365435526, 4.154381422699651], "properties": {}, "label": "Ti"}, {"species": [{"element": "Ti", "occu": 1}], "abc": [0.0, 0.0, 0.92200248], "xyz": [0.0, 0.0, 22.269155506333437], "properties": {}, "label": "Ti"}, {"species": [{"element": "Ti", "occu": 1}], "abc": [0.0, 0.5, 0.32799752000000004], "xyz": [0.0, 1.9743548365435526, 7.922134633056207], "properties": {}, "label": "Ti"}, {"species": [{"element": "Ti", "occu": 1}], "abc": [0.0, 0.0, 0.07799752000000004], "xyz": [0.0, 0.0, 1.8838766051782785], "properties": {}, "label": "Ti"}, {"species": [{"element": "Al", "occu": 1}], "abc": [0.0, 0.0, 0.4136194900000001], "xyz": [0.0, 0.0, 9.990164823917102], "properties": {}, "label": "Al"}, {"species": [{"element": "Al", "occu": 1}], "abc": [0.5, 0.5, 0.75003366], "xyz": [1.9743548365435526, 1.9743548365435526, 18.115587074694663], "properties": {}, "label": "Al"}, {"species": [{"element": "Al", "occu": 1}], "abc": [0.0, 0.0, 0.74996634], "xyz": [0.0, 0.0, 18.113961092572914], "properties": {}, "label": "Al"}, {"species": [{"element": "Al", "occu": 1}], "abc": [0.0, 0.5, 0.8363805099999999], "xyz": [0.0, 1.9743548365435526, 20.201125315472545], "properties": {}, "label": "Al"}, {"species": [{"element": "Al", "occu": 1}], "abc": [0.0, 0.5, 0.6636194900000001], "xyz": [0.0, 1.9743548365435526, 16.028422851795032], "properties": {}, "label": "Al"}, {"species": [{"element": "Al", "occu": 1}], "abc": [0.5, 0.0, 0.49996633999999995], "xyz": [1.9743548365435526, 0.0, 12.075703064694984], "properties": {}, "label": "Al"}, {"species": [{"element": "Al", "occu": 1}], "abc": [0.0, 0.5, 0.5000336600000002], "xyz": [0.0, 1.9743548365435526, 12.077329046816736], "properties": {}, "label": "Al"}, {"species": [{"element": "Al", "occu": 1}], "abc": [0.0, 0.0, 0.5863805099999999], "xyz": [0.0, 0.0, 14.162867287594615], "properties": {}, "label": "Al"}, {"species": [{"element": "Al", "occu": 1}], "abc": [0.5, 0.5, 0.9136194900000001], "xyz": [1.9743548365435526, 1.9743548365435526, 22.06668087967296], "properties": {}, "label": "Al"}, {"species": [{"element": "Al", "occu": 1}], "abc": [0.0, 0.0, 0.25003366000000016], "xyz": [0.0, 0.0, 6.039071018938807], "properties": {}, "label": "Al"}, {"species": [{"element": "Al", "occu": 1}], "abc": [0.5, 0.5, 0.24996633999999984], "xyz": [1.9743548365435526, 1.9743548365435526, 6.037445036817052], "properties": {}, "label": "Al"}, {"species": [{"element": "Al", "occu": 1}], "abc": [0.5, 0.0, 0.3363805099999999], "xyz": [1.9743548365435526, 0.0, 8.124609259716687], "properties": {}, "label": "Al"}, {"species": [{"element": "Al", "occu": 1}], "abc": [0.5, 0.0, 0.1636194900000001], "xyz": [1.9743548365435526, 0.0, 3.9519067960391725], "properties": {}, "label": "Al"}, {"species": [{"element": "Al", "occu": 1}], "abc": [0.0, 0.5, 0.99996634], "xyz": [0.0, 1.9743548365435526, 24.15221912045084], "properties": {}, "label": "Al"}, {"species": [{"element": "Al", "occu": 1}], "abc": [0.5, 0.0, 3.366000000015745e-05], "xyz": [1.9743548365435526, 0.0, 0.0008129910608772874], "properties": {}, "label": "Al"}, {"species": [{"element": "Al", "occu": 1}], "abc": [0.5, 0.5, 0.08638050999999991], "xyz": [1.9743548365435526, 1.9743548365435526, 2.0863512318387567], "properties": {}, "label": "Al"}]} | false | 141 | tetragonal | -9.273389 | -9.273389 | -0.472738 | 0 | true | -0.034493 | null | AVAILABLE | 0 | null | null | 7.44215 | false | true | None | AVAILABLE | AVAILABLE | false | NM | 0 | 0 | 0 | 0 | 0 | null | AVAILABLE | AVAILABLE | 0.097 | 0.202 | null | null | null | null | null | [] | false | 7,981 |
mp-29990 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[9.686306252150677, 0.0, 0.0], [0.0, 14.792440260145916, 0.0], [-0.0008951471864182922, 0.0, 7.639764084843192]], "pbc": [true, true, true], "a": 9.686306252150677, "b": 14.792440260145916, "c": 7.639764137285156, "alpha": 90.0, "beta": 90.00671331667058, "gamma": 90.0, "volume": 1094.656771351353}, "properties": {}, "sites": [{"species": [{"element": "La", "occu": 1}], "abc": [0.7011440200000001, 0.19312882, 0.8781576599999996], "xyz": [6.79070962422548, 2.856846532362474, 6.708917351697935], "properties": {}, "label": "La"}, {"species": [{"element": "La", "occu": 1}], "abc": [0.2988559799999999, 0.69312882, 0.6218423400000004], "xyz": [2.89425390714557, 10.253066662435431, 4.750728775566852], "properties": {}, "label": "La"}, {"species": [{"element": "La", "occu": 1}], "abc": [0.2988559799999999, 0.80687118, 0.12184234000000038], "xyz": [2.8947014807387794, 11.935593727783443, 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None | AVAILABLE | AVAILABLE | false | NM | 0 | 0 | 0 | 0 | 0 | null | null | null | null | null | null | null | null | null | null | [
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mp-567576 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[5.10599, 0.0, 0.0], [0.0, 7.644778, 0.0], [0.0, 0.0, 19.586772]], "pbc": [true, true, true], "a": 5.10599, "b": 7.644778, "c": 19.586772, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 764.5531925275645}, "properties": {}, "sites": [{"species": [{"element": "Hf", "occu": 1}], "abc": [0.5, 0.255146, 0.61617], "xyz": [2.552995, 1.9505345275879997, 12.06878130324], "properties": {}, "label": "Hf"}, {"species": [{"element": "Hf", "occu": 1}], "abc": [0.0, 0.5, 0.646197], "xyz": [0.0, 3.822389, 12.656913306084], "properties": {}, "label": "Hf"}, {"species": [{"element": "Hf", "occu": 1}], "abc": [0.5, 0.744854, 0.61617], "xyz": [2.552995, 5.6942434724119995, 12.06878130324], "properties": {}, "label": "Hf"}, {"species": [{"element": "Hf", "occu": 1}], "abc": [0.5, 0.0, 0.853803], "xyz": [2.552995, 0.0, 16.723244693915998], "properties": {}, "label": "Hf"}, {"species": 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false | 71 | orthorhombic | -7.592002 | -7.556502 | -0.23704 | 0.413035 | false | null | AVAILABLE | AVAILABLE | 0 | 6.6863 | 6.722 | 6.697716 | false | true | None | null | AVAILABLE | true | FM | 0.15096 | 0.000395 | 0.02516 | 2 | 2 | AVAILABLE | null | null | null | null | null | null | null | null | null | [
"Si4-",
"Fe4+",
"Hf4+"
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mp-1094482 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[5.25653532, 0.0, 0.0], [0.0, 3.2875566, 0.0], [0.0, 0.0, 17.0249961]], "pbc": [true, true, true], "a": 5.25653532, "b": 3.2875566, "c": 17.0249961, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 294.21163707288105}, "properties": {}, "sites": [{"species": [{"element": "Y", "occu": 1}], "abc": [0.0, 0.5, 0.72002509], "xyz": [0.0, 1.6437783, 12.258424349152149], "properties": {}, "label": "Y"}, {"species": [{"element": "Y", "occu": 1}], "abc": [0.0, 0.0, 0.22002509000000003], "xyz": [0.0, 0.0, 3.7459262991521496], "properties": {}, "label": "Y"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.5, 0.5, 0.50258443], "xyz": [2.62826766, 1.6437783, 8.556497960670722], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.5, 0.0, 0.66195829], "xyz": [2.62826766, 0.0, 11.269837305612668], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.5, 0.5, 0.83576537], "xyz": [2.62826766, 1.6437783, 14.228902164765055], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.0, 0.0, 0.89353295], "xyz": [0.0, 0.0, 15.212394988971495], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.0, 0.0, 0.55280087], "xyz": [0.0, 0.0, 9.411432655826607], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.5, 0.0, 0.002584429999999971], "xyz": [2.62826766, 0.0, 0.0439999106707225], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.5, 0.5, 0.16195828999999984], "xyz": [2.62826766, 1.6437783, 2.757339255612666], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.5, 0.0, 0.33576536999999984], "xyz": [2.62826766, 0.0, 5.716404114765054], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.0, 0.5, 0.39353295], "xyz": [0.0, 1.6437783, 6.699896938971494], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.0, 0.5, 0.05280087], "xyz": [0.0, 1.6437783, 0.898934605826607], "properties": {}, "label": "Mg"}]} | false | 38 | orthorhombic | -6.832071 | -2.423892 | 0.019682 | 0.058013 | false | null | AVAILABLE | null | 0 | null | null | 3.283906 | false | true | None | null | null | false | NM | 0.000004 | 0 | 0.000004 | 0 | 0 | null | null | null | null | null | null | null | null | null | null | [] | true | 22,553 |
mp-1112427 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[10.229432, 0.0, 0.0], [0.0, 10.229432, 0.0], [0.0, 0.0, 10.229432]], "pbc": [true, true, true], "a": 10.229432, "b": 10.229432, "c": 10.229432, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 1070.420848359547}, "properties": {}, "sites": [{"species": [{"element": "K", "occu": 1}], "abc": [0.25, 0.25, 0.75], "xyz": [2.557358, 2.557358, 7.672073999999999], "properties": {}, "label": "K"}, {"species": [{"element": "K", "occu": 1}], "abc": [0.25, 0.75, 0.75], "xyz": [2.557358, 7.672073999999999, 7.672073999999999], "properties": {}, "label": "K"}, {"species": [{"element": "K", "occu": 1}], "abc": [0.25, 0.75, 0.25], "xyz": [2.557358, 7.672073999999999, 2.557358], "properties": {}, "label": "K"}, {"species": [{"element": "K", "occu": 1}], "abc": [0.25, 0.25, 0.25], "xyz": [2.557358, 2.557358, 2.557358], "properties": {}, "label": "K"}, {"species": [{"element": "K", "occu": 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"Ga3+",
"K+",
"Cl-",
"Au+"
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mp-1181910 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[6.100376, 0.0, 0.0], [0.0, 18.167786, 0.0], [-1.886271000000001, 0.0, 10.453096]], "pbc": [true, true, true], "a": 6.100376, "b": 18.167786, "c": 10.621922343467638, "alpha": 90.0, "beta": 100.22899787017927, "gamma": 90.0, "volume": 1158.5200341230798}, "properties": {}, "sites": [{"species": [{"element": "Cu", "occu": 1}], "abc": [0.322464, 0.53665, 0.592606], "xyz": [0.8493361342379993, 9.749742356899999, 6.194567408176], "properties": {}, "label": "Cu"}, {"species": [{"element": "Cu", "occu": 1}], "abc": [0.677536, 0.03664999999999985, 0.907394], "xyz": [2.421633365761999, 0.6658493568999972, 9.485076591824], "properties": {}, "label": "Cu"}, {"species": [{"element": "Cu", "occu": 1}], "abc": [0.677536, 0.46335000000000004, 0.40739400000000003], "xyz": [3.3647688657619996, 8.4180436431, 4.258528591824001], "properties": {}, "label": "Cu"}, {"species": [{"element": "Cu", 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| None | null | null | false | NM | 0.000636 | 0.000001 | 0.000636 | 0 | 0 | null | null | null | null | null | null | null | null | null | null | [
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mp-1094883 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[3.030549, 0.0, 0.0], [0.0, 3.030549, 0.0], [0.0, 0.0, 3.987968]], "pbc": [true, true, true], "a": 3.030549, "b": 3.030549, "c": 3.987968, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 36.62640434343547}, "properties": {}, "sites": [{"species": [{"element": "Mg", "occu": 1}], "abc": [0.5, 0.5, 0.5], "xyz": [1.5152745, 1.5152745, 1.993984], "properties": {}, "label": "Mg"}, {"species": [{"element": "Ga", "occu": 1}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "properties": {}, "label": "Ga"}]} | false | 123 | tetragonal | -7.936518 | -2.445644 | -0.116361 | 0.016862 | false | null | AVAILABLE | null | 0 | 3.9428 | 3.9953 | 3.983976 | false | true | None | null | AVAILABLE | false | NM | 0 | 0 | 0 | 0 | 0 | null | null | null | null | null | null | null | null | null | null | [] | true | 18 |
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"Mg2+",
"O2-"
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mp-865867 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[6.80607916, 0.0, 0.0], [0.0, 6.80607916, 0.0], [0.0, 0.0, 6.80607916]], "pbc": [true, true, true], "a": 6.80607916, "b": 6.80607916, "c": 6.80607916, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 315.2760552060633}, "properties": {}, "sites": [{"species": [{"element": "Li", "occu": 1}], "abc": [0.75, 0.75, 0.25], "xyz": [5.1045593700000005, 5.1045593700000005, 1.70151979], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.25, 0.75, 0.25], "xyz": [1.70151979, 5.1045593700000005, 1.70151979], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.75, 0.25, 0.75], "xyz": [5.1045593700000005, 1.70151979, 5.1045593700000005], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.25, 0.25, 0.75], "xyz": [1.70151979, 1.70151979, 5.1045593700000005], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.25, 0.75, 0.75], "xyz": [1.70151979, 5.1045593700000005, 5.1045593700000005], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.75, 0.75, 0.75], "xyz": [5.1045593700000005, 5.1045593700000005, 5.1045593700000005], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.25, 0.25, 0.25], "xyz": [1.70151979, 1.70151979, 1.70151979], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.75, 0.25, 0.25], "xyz": [5.1045593700000005, 1.70151979, 1.70151979], "properties": {}, "label": "Li"}, {"species": [{"element": "Y", "occu": 1}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "properties": {}, "label": "Y"}, {"species": [{"element": "Y", "occu": 1}], "abc": [0.0, 0.5, 0.5], "xyz": [0.0, 3.40303958, 3.40303958], "properties": {}, "label": "Y"}, {"species": [{"element": "Y", "occu": 1}], "abc": [0.5, 0.0, 0.5], "xyz": [3.40303958, 0.0, 3.40303958], "properties": {}, "label": "Y"}, {"species": [{"element": "Y", "occu": 1}], "abc": [0.5, 0.5, 0.0], "xyz": [3.40303958, 3.40303958, 0.0], "properties": {}, "label": "Y"}, {"species": [{"element": "Tl", "occu": 1}], "abc": [0.0, 0.5, 0.0], "xyz": [0.0, 3.40303958, 0.0], "properties": {}, "label": "Tl"}, {"species": [{"element": "Tl", "occu": 1}], "abc": [0.0, 0.0, 0.5], "xyz": [0.0, 0.0, 3.40303958], "properties": {}, "label": "Tl"}, {"species": [{"element": "Tl", "occu": 1}], "abc": [0.5, 0.5, 0.5], "xyz": [3.40303958, 3.40303958, 3.40303958], "properties": {}, "label": "Tl"}, {"species": [{"element": "Tl", "occu": 1}], "abc": [0.5, 0.0, 0.0], "xyz": [3.40303958, 0.0, 0.0], "properties": {}, "label": "Tl"}]} | false | 225 | cubic | -19.89066 | -19.89066 | -0.324081 | 0 | true | -0.027039 | null | AVAILABLE | 0 | null | null | 4.051885 | false | true | None | null | null | false | NM | 0.000013 | 0 | 0.000013 | 0 | 0 | null | AVAILABLE | AVAILABLE | 0.34 | 0.189 | null | null | null | null | null | [] | true | 12,978 |
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"N3-",
"Mo5+"
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"O2-",
"Ti3+",
"Al3+",
"Cu2+",
"Sr2+"
] | true | 228 |
mp-1102352 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[6.886008, 0.0, 0.0], [0.0, 4.345136, 0.0], [0.0, 0.0, 7.9678010000000015]], "pbc": [true, true, true], "a": 6.886008, "b": 4.345136, "c": 7.9678010000000015, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 238.4017153288671}, "properties": {}, "sites": [{"species": [{"element": "Ce", "occu": 1}], "abc": [0.964646, 0.25, 0.1830630000000002], "xyz": [6.642560073168, 1.086284, 1.4586095544630018], "properties": {}, "label": "Ce"}, {"species": [{"element": "Ce", "occu": 1}], "abc": [0.4646460000000001, 0.25, 0.3169369999999998], "xyz": [3.199556073168001, 1.086284, 2.525290945536999], "properties": {}, "label": "Ce"}, {"species": [{"element": "Ce", "occu": 1}], "abc": [0.035354, 0.75, 0.8169369999999998], "xyz": [0.24344792683199998, 3.258852, 6.509191445537], "properties": {}, "label": "Ce"}, {"species": [{"element": "Ce", "occu": 1}], "abc": [0.535354, 0.75, 0.6830630000000002], "xyz": [3.686451926832, 3.258852, 5.4425100544630025], "properties": {}, "label": "Ce"}, {"species": [{"element": "Al", "occu": 1}], "abc": [0.862203, 0.25, 0.562411], "xyz": [5.9371367556240005, 1.086284, 4.481178928211], "properties": {}, "label": "Al"}, {"species": [{"element": "Al", "occu": 1}], "abc": [0.36220300000000005, 0.25, 0.937589], "xyz": [2.4941327556240003, 1.086284, 7.470522571789002], "properties": {}, "label": "Al"}, {"species": [{"element": "Al", "occu": 1}], "abc": [0.13779699999999995, 0.75, 0.437589], "xyz": [0.9488712443759997, 3.258852, 3.4866220717890006], "properties": {}, "label": "Al"}, {"species": [{"element": "Al", "occu": 1}], "abc": [0.637797, 0.75, 0.062410999999999994], "xyz": [4.391875244376, 3.258852, 0.49727842821100005], "properties": {}, "label": "Al"}, {"species": [{"element": "Ir", "occu": 1}], "abc": [0.738256, 0.25, 0.88323], "xyz": [5.083636722048, 1.086284, 7.037400877230001], "properties": {}, "label": "Ir"}, {"species": [{"element": "Ir", "occu": 1}], "abc": [0.23825600000000002, 0.25, 0.61677], "xyz": [1.6406327220480001, 1.086284, 4.914300622770001], "properties": {}, "label": "Ir"}, {"species": [{"element": "Ir", "occu": 1}], "abc": [0.261744, 0.75, 0.11677000000000004], "xyz": [1.802371277952, 3.258852, 0.9304001227700005], "properties": {}, "label": "Ir"}, {"species": [{"element": "Ir", "occu": 1}], "abc": [0.761744, 0.75, 0.38322999999999996], "xyz": [5.245375277952, 3.258852, 3.0535003772300002], "properties": {}, "label": "Ir"}]} | false | 62 | orthorhombic | -7.067192 | -7.067192 | -0.893538 | 0 | true | -0.105397 | null | null | 0 | 8.4677 | 8.4871 | 8.475235 | false | true | None | null | AVAILABLE | false | NM | 0.161368 | 0.000677 | 0.040342 | 0 | 0 | null | null | null | null | null | null | null | null | null | null | [] | false | 11,825 |
mp-768360 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[6.459412, 0.0, 0.0], [0.0, 11.06199, 0.0], [0.0, 0.0, 9.217413]], "pbc": [true, true, true], "a": 6.459412, "b": 11.06199, "c": 9.217413, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 658.6205763867863}, "properties": {}, "sites": [{"species": [{"element": "Li", "occu": 1}], "abc": [0.936507, 0.25, 0.4379929999999999], "xyz": [6.049284553884, 2.7654975, 4.037162372108999], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.108045, 0.450465, 0.660888], "xyz": [0.6979071695400001, 4.98303932535, 6.091677642744001], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.108045, 0.049534999999999996, 0.660888], "xyz": [0.6979071695400001, 0.54795567465, 6.091677642744001], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.391955, 0.549535, 0.16088799999999992], 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"S2-",
"S-",
"Li+",
"Fe2+"
] | true | 10,915 |
mp-1211416 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[12.14185674748319, 0.0, 0.0], [0.0, 12.77589594, 0.0], [-2.6142628889595563, 0.0, 6.225452431210621]], "pbc": [true, true, true], "a": 12.14185674748319, "b": 12.77589594, "c": 6.752083265619389, "alpha": 90.0, "beta": 112.77906401403517, "gamma": 90.0, "volume": 965.7114695995149}, "properties": {}, "sites": [{"species": [{"element": "K", "occu": 1}], "abc": [0.5, 0.01537981999999996, 0.75], "xyz": [4.110231207021928, 0.19649097989593028, 4.669089323407966], "properties": {}, "label": "K"}, {"species": [{"element": "K", "occu": 1}], "abc": [0.5, 0.9846201800000001, 0.25], "xyz": [5.417362651501707, 12.57940496010407, 1.5563631078026552], "properties": {}, "label": "K"}, {"species": [{"element": "K", "occu": 1}], "abc": [0.0, 0.5153798199999999, 0.75], "xyz": [-1.960697166719667, 6.5844389498959295, 4.669089323407966], "properties": {}, "label": "K"}, {"species": [{"element": 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mp-1187826 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[6.2384461229161055, 0.0, 0.0], [-3.1192230614580527, 5.402652822585885, 0.0], [0.0, 0.0, 5.366874]], "pbc": [true, true, true], "a": 6.2384461229161055, "b": 6.2384461229161055, "c": 5.366874, "alpha": 90.0, "beta": 90.0, "gamma": 120.00000000000001, "volume": 180.8859722381453}, "properties": {}, "sites": [{"species": [{"element": "V", "occu": 1}], "abc": [0.6666666666666666, 0.3333333333333333, 0.25], "xyz": [3.1192230614580527, 1.800884274195295, 1.3417185], "properties": {}, "label": "V"}, {"species": [{"element": "V", "occu": 1}], "abc": [0.33333333333333337, 0.6666666666666667, 0.75], "xyz": [0.0, 3.6017685483905906, 4.0251555], "properties": {}, "label": "V"}, {"species": [{"element": "Sn", "occu": 1}], "abc": [0.34597100000000003, 0.17298550000000001, 0.75], "xyz": [1.618741082693556, 0.9345805998414307, 4.0251555], "properties": {}, "label": "Sn"}, {"species": [{"element": "Sn", "occu": 1}], "abc": [0.8270145, 0.17298550000000001, 0.75], "xyz": [4.6197050402225495, 0.9345805998414307, 4.0251555], "properties": {}, "label": "Sn"}, {"species": [{"element": "Sn", "occu": 1}], "abc": [0.8270145, 0.654029, 0.75], "xyz": [3.1192230614580527, 3.533491622903024, 4.0251555], "properties": {}, "label": "Sn"}, {"species": [{"element": "Sn", "occu": 1}], "abc": [0.654029, 0.8270145, 0.25], "xyz": [1.5004819787644967, 4.468072222744454, 1.3417185], "properties": {}, "label": "Sn"}, {"species": [{"element": "Sn", "occu": 1}], "abc": [0.17298550000000001, 0.8270145, 0.25], "xyz": [-1.5004819787644967, 4.468072222744454, 1.3417185], "properties": {}, "label": "Sn"}, {"species": [{"element": "Sn", "occu": 1}], "abc": [0.17298550000000001, 0.34597100000000003, 0.25], "xyz": [0.0, 1.8691611996828614, 1.3417185], "properties": {}, "label": "Sn"}]} | false | 194 | hexagonal | -4.938519 | -21.73486 | 0.347172 | 0.380718 | false | null | AVAILABLE | null | 0 | 8.5864 | 8.6169 | 8.611841 | false | true | None | null | AVAILABLE | true | FM | 5.322012 | 0.029422 | 2.661006 | 2 | 1 | AVAILABLE | null | null | null | null | null | null | null | null | null | [] | true | 5,223 |
mp-1039182 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[9.613788, 0.0, 0.0], [0.0, 5.862134, 0.0], [0.0, 0.0, 5.53833]], "pbc": [true, true, true], "a": 9.613788, "b": 5.862134, "c": 5.53833, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 312.1254000963487}, "properties": {}, "sites": [{"species": [{"element": "Mg", "occu": 1}], "abc": [0.833799, 0.168907, 0.75], "xyz": [8.015966820611999, 0.990155467538, 4.1537475], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.16620100000000004, 0.168907, 0.75], "xyz": [1.5978211793880004, 0.990155467538, 4.1537475], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.833799, 0.831093, 0.25], "xyz": [8.015966820611999, 4.871978532462, 1.3845825], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.16620100000000004, 0.831093, 0.25], "xyz": [1.5978211793880004, 4.871978532462, 1.3845825], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.33379899999999996, 0.668907, 0.75], "xyz": [3.2090728206119996, 3.921222467538, 4.1537475], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.666201, 0.668907, 0.75], "xyz": [6.404715179388, 3.921222467538, 4.1537475], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.33379899999999996, 0.3310930000000001, 0.25], "xyz": [3.2090728206119996, 1.9409115324620005, 1.3845825], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.666201, 0.3310930000000001, 0.25], "xyz": [6.404715179388, 1.9409115324620005, 1.3845825], "properties": {}, "label": "Mg"}, {"species": [{"element": "Bi", "occu": 1}], "abc": [0.0, 0.679541, 0.75], "xyz": [0.0, 3.983560400494, 4.1537475], "properties": {}, "label": "Bi"}, {"species": [{"element": "Bi", "occu": 1}], "abc": [0.0, 0.32045900000000005, 0.25], "xyz": [0.0, 1.8785735995060004, 1.3845825], "properties": {}, "label": "Bi"}, {"species": [{"element": "Bi", "occu": 1}], "abc": [0.5, 0.17954099999999995, 0.75], "xyz": [4.806894, 1.0524934004939996, 4.1537475], "properties": {}, "label": "Bi"}, {"species": [{"element": "Bi", "occu": 1}], "abc": [0.5, 0.820459, 0.25], "xyz": [4.806894, 4.809640599506, 1.3845825], "properties": {}, "label": "Bi"}]} | false | 63 | orthorhombic | -2.392222 | -2.392222 | -0.025079 | 0.140325 | false | null | AVAILABLE | null | 0 | null | null | 4.829374 | false | true | None | null | null | false | NM | 0.005075 | 0.000033 | 0.002538 | 0 | 0 | null | null | null | null | null | null | null | null | null | null | [] | true | 15,866 |
mp-1027925 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[6.313917682358607, 0.0, 0.0], [-3.1569588411793035, 5.46801311032632, 0.0], [0.0, 0.0, 9.99500731]], "pbc": [true, true, true], "a": 6.313917682358607, "b": 6.313917682358607, "c": 9.99500731, "alpha": 90.0, "beta": 90.0, "gamma": 120.00000000000001, "volume": 345.07347609797097}, "properties": {}, "sites": [{"species": [{"element": "Mg", "occu": 1}], "abc": [0.011571259999999972, 0.50578563, 0.0], "xyz": [-1.5236844332487751, 2.765642455854657, 0.0], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.9939163699999999, 0.49695818499999994, 0.5], "xyz": [4.7066296074965095, 2.7173738708639723, 4.997503655], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.49421437, 0.98842874, 0.0], "xyz": [0.0, 5.404741308943326, 0.0], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.503041815, 0.0060836300000001176, 0.5], "xyz": [3.156958841179303, 0.03326536859837515, 4.997503655], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.49421437, 0.50578563, 0.0], "xyz": [1.5236844332487756, 2.765642455854657, 0.0], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.503041815, 0.49695818499999994, 0.5], "xyz": [1.6072880748620975, 2.7173738708639723, 4.997503655], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.15826640999999986, 0.8417335900000001, 0.2633099299999999], "xyz": [-1.6580372142456792, 4.60261030552204, 2.6317846751455876], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.15826640999999986, 0.8417335900000001, 0.7366900700000001], "xyz": [-1.6580372142456792, 4.60261030552204, 7.363222634854413], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.15826640999999986, 0.3165328199999997, 0.2633099299999999], "xyz": [0.0, 1.7308056096085596, 2.6317846751455876], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.15826640999999986, 0.3165328199999997, 0.7366900700000001], "xyz": [0.0, 1.7308056096085596, 7.363222634854413], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.6834671800000003, 0.8417335900000001, 0.2633099299999999], "xyz": [1.6580372142456796, 4.60261030552204, 2.6317846751455876], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.6834671800000003, 0.8417335900000001, 0.7366900700000001], "xyz": [1.6580372142456796, 4.60261030552204, 7.363222634854413], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.6666666666666666, 0.3333333333333333, 0.24152416999999993], "xyz": [3.156958841179303, 1.8226710367754397, 2.414035844691682], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.6666666666666667, 0.33333333333333337, 0.7584758300000001], "xyz": [3.1569588411793035, 1.8226710367754402, 7.580971465308318], "properties": {}, "label": "Mg"}, {"species": [{"element": "Zr", "occu": 1}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "properties": {}, "label": "Zr"}, {"species": [{"element": "Ni", "occu": 1}], "abc": [0.0, 0.0, 0.5], "xyz": [0.0, 0.0, 4.997503655], "properties": {}, "label": "Ni"}]} | false | 187 | hexagonal | -2.249432 | -2.249432 | 0.072719 | 0.129686 | false | null | AVAILABLE | null | 0 | null | null | 3.690677 | false | true | None | null | null | false | NM | 0.000007 | 0 | 0.000007 | 0 | 0 | null | null | null | null | null | null | null | null | null | null | [] | true | 13,634 |
mp-755407 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[5.373762340015978, 0.0, 0.0], [0.0, 6.278766230928434, 0.0], [-0.26613372770877963, 0.0, 10.370334745383492]], "pbc": [true, true, true], "a": 5.373762340015978, "b": 6.278766230928434, "c": 10.373749076025131, "alpha": 90.0, "beta": 91.47005797004924, "gamma": 90.0, "volume": 349.90129072453186}, "properties": {}, "sites": [{"species": [{"element": "K", "occu": 1}], "abc": [0.2634025, 0.3930519999999999, 0.717583], "xyz": [1.2244893960356096, 2.467881624598882, 7.441575917596522], "properties": {}, "label": "K"}, {"species": [{"element": "K", "occu": 1}], "abc": [0.7365975, 0.893052, 0.28241700000000003], "xyz": [3.8831392162715894, 5.6072647400630995, 2.92875882778697], "properties": {}, "label": "K"}, {"species": [{"element": "V", "occu": 1}], "abc": [0.7211105, 0.7767929999999998, 0.852015], "xyz": [3.648326519876296, 4.87730165682159, 8.835680758087916], "properties": {}, 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| null | AVAILABLE | null | 1.58 | 0.8934 | -0.6866 | -0.637218 | false | false | None | AVAILABLE | AVAILABLE | true | AFM | 0.000178 | 0 | 0.000045 | 4 | 2 | AVAILABLE | null | null | null | null | null | null | null | null | null | [
"K+",
"P5+",
"V4+",
"O2-",
"C4+"
] | true | 2,912 |
mp-818626 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[5.879279, 0.0, 0.0], [0.0, 8.707877, 0.0], [-1.5499689999999995, 0.0, 6.758541999999999]], "pbc": [true, true, true], "a": 5.879279, "b": 8.707877, "c": 6.933995519664329, "alpha": 90.0, "beta": 102.91656197683801, "gamma": 90.0, "volume": 346.010575629458}, "properties": {}, "sites": [{"species": [{"element": "Y", "occu": 1}], "abc": [0.2764640000000001, 0.75, 0.723098], "xyz": [0.5046295054940011, 6.53090775, 4.887088203116], "properties": {}, "label": "Y"}, {"species": [{"element": "Y", "occu": 1}], "abc": [0.723536, 0.25, 0.276902], "xyz": [3.8246804945060004, 2.17696925, 1.8714537968839997], "properties": {}, "label": "Y"}, {"species": [{"element": "W", "occu": 1}], "abc": [0.19869200000000012, 0.564111, 0.18386000000000002], "xyz": [0.8831884027280008, 4.912209202347, 1.2426255321200002], "properties": {}, "label": "W"}, {"species": [{"element": "W", "occu": 1}], "abc": 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mp-1518314 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[8.42867098, 0.0, 0.0], [0.0, 8.43700111, 0.0], [0.0, 0.0, 8.44032992]], "pbc": [true, true, true], "a": 8.42867098, "b": 8.43700111, "c": 8.44032992, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 600.2147036389757}, "properties": {}, "sites": [{"species": [{"element": "Sr", "occu": 1}], "abc": [0.5, 0.5, 0.0], "xyz": [4.21433549, 4.218500555, 0.0], "properties": {}, "label": "Sr"}, {"species": [{"element": "Sr", "occu": 1}], "abc": [0.5, 0.0, 0.5], "xyz": [4.21433549, 0.0, 4.22016496], "properties": {}, "label": "Sr"}, {"species": [{"element": "Sr", "occu": 1}], "abc": [0.0, 0.5, 0.5], "xyz": [0.0, 4.218500555, 4.22016496], "properties": {}, "label": "Sr"}, {"species": [{"element": "Sr", "occu": 1}], "abc": [0.0, 0.5, 0.0], "xyz": [0.0, 4.218500555, 0.0], "properties": {}, "label": "Sr"}, {"species": [{"element": "Ca", "occu": 1}], "abc": [0.0, 0.0, 0.5], "xyz": [0.0, 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| false | 16 | orthorhombic | null | null | null | null | false | null | null | null | 3.0791 | 6.4761 | 3.397 | 3.51529 | true | false | None | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | [
"O2-",
"Nd3+",
"Sb5+",
"Sr2+",
"Ca2+"
] | true | 1,597 |
mp-1220848 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[16.555055, 0.0, 0.0], [0.0, 3.923499, 0.0], [-8.266809, 0.0, 14.368757000000002]], "pbc": [true, true, true], "a": 16.555055, "b": 3.923499, "c": 16.577132103217675, "alpha": 90.0, "beta": 119.91320535428586, "gamma": 90.0, "volume": 933.3045312661052}, "properties": {}, "sites": [{"species": [{"element": "Nd", "occu": 1}], "abc": [0.38383799999999985, 0.0, 0.559219], "xyz": [1.7315025389189973, 0.0, 8.035281920783001], "properties": {}, "label": "Nd"}, {"species": [{"element": "Nd", "occu": 1}], "abc": [0.4410629999999998, 0.0, 0.824147], "xyz": [0.48875638654199616, 0.0, 11.841967975279001], "properties": {}, "label": "Nd"}, {"species": [{"element": "Nd", "occu": 1}], "abc": [0.17514599999999994, 0.0, 0.615942], "xyz": [-2.1923232060480013, 0.0, 8.850320924094001], "properties": {}, "label": "Nd"}, {"species": [{"element": "Nd", "occu": 1}], "abc": [0.6163849999999998, 0.5, 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mp-1185523 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[6.239258507662784, 0.0, 0.0], [-3.119629253831392, 5.403356368414157, 0.0], [0.0, 0.0, 4.99144959]], "pbc": [true, true, true], "a": 6.239258507662784, "b": 6.239258507662784, "c": 4.99144959, "alpha": 90.0, "beta": 90.0, "gamma": 120.00000000000001, "volume": 168.27642652251748}, "properties": {}, "sites": [{"species": [{"element": "Lu", "occu": 1}], "abc": [0.3333333333333333, 0.6666666666666666, 0.75], "xyz": [0.0, 3.6022375789427707, 3.7435871925], "properties": {}, "label": "Lu"}, {"species": [{"element": "Lu", "occu": 1}], "abc": [0.6666666666666667, 0.33333333333333337, 0.25], "xyz": [3.119629253831393, 1.8011187894713858, 1.2478623975], "properties": {}, "label": "Lu"}, {"species": [{"element": "Ta", "occu": 1}], "abc": [0.149486515, 0.29897303, 0.25], "xyz": [0.0, 1.6154578256345766, 1.2478623975], "properties": {}, "label": "Ta"}, {"species": [{"element": "Ta", "occu": 1}], "abc": [0.70102697, 0.850513485, 0.25], "xyz": [1.720601738089477, 4.595627455596868, 1.2478623975], "properties": {}, "label": "Ta"}, {"species": [{"element": "Ta", "occu": 1}], "abc": [0.149486515, 0.850513485, 0.25], "xyz": [-1.7206017380894765, 4.595627455596868, 1.2478623975], "properties": {}, "label": "Ta"}, {"species": [{"element": "Ta", "occu": 1}], "abc": [0.850513485, 0.70102697, 0.75], "xyz": [3.1196292538313917, 3.78789854277958, 3.7435871925], "properties": {}, "label": "Ta"}, {"species": [{"element": "Ta", "occu": 1}], "abc": [0.29897303, 0.149486515, 0.75], "xyz": [1.3990275157419154, 0.8077289128172883, 3.7435871925], "properties": {}, "label": "Ta"}, {"species": [{"element": "Ta", "occu": 1}], "abc": [0.850513485, 0.149486515, 0.75], "xyz": [4.840230991920868, 0.8077289128172883, 3.7435871925], "properties": {}, "label": "Ta"}]} | false | 194 | hexagonal | -9.701362 | -45.641635 | 0.322209 | 0.322209 | false | null | AVAILABLE | null | 0 | null | null | 4.673953 | false | true | None | null | null | false | NM | 0.000037 | 0 | 0.000018 | 0 | 0 | null | null | null | null | null | null | null | null | null | null | [] | true | 20,318 |
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mp-1187666 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[7.518522, 0.0, 0.0], [0.0, 7.518522, 0.0], [0.0, 0.0, 7.518522]], "pbc": [true, true, true], "a": 7.518522, "b": 7.518522, "c": 7.518522, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 425.0083128051304}, "properties": {}, "sites": [{"species": [{"element": "Yb", "occu": 1}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "properties": {}, "label": "Yb"}, {"species": [{"element": "Yb", "occu": 1}], "abc": [0.0, 0.5, 0.5], "xyz": [0.0, 3.759261, 3.759261], "properties": {}, "label": "Yb"}, {"species": [{"element": "Yb", "occu": 1}], "abc": [0.5, 0.0, 0.5], "xyz": [3.759261, 0.0, 3.759261], "properties": {}, "label": "Yb"}, {"species": [{"element": "Yb", "occu": 1}], "abc": [0.5, 0.5, 0.0], "xyz": [3.759261, 3.759261, 0.0], "properties": {}, "label": "Yb"}, {"species": [{"element": "Lu", "occu": 1}], "abc": [0.5, 0.0, 0.0], "xyz": [3.759261, 0.0, 0.0], "properties": {}, "label": "Lu"}, {"species": [{"element": "Lu", "occu": 1}], "abc": [0.5, 0.5, 0.5], "xyz": [3.759261, 3.759261, 3.759261], "properties": {}, "label": "Lu"}, {"species": [{"element": "Lu", "occu": 1}], "abc": [0.0, 0.0, 0.5], "xyz": [0.0, 0.0, 3.759261], "properties": {}, "label": "Lu"}, {"species": [{"element": "Lu", "occu": 1}], "abc": [0.0, 0.5, 0.0], "xyz": [0.0, 3.759261, 0.0], "properties": {}, "label": "Lu"}, {"species": [{"element": "In", "occu": 1}], "abc": [0.25, 0.25, 0.75], "xyz": [1.8796305, 1.8796305, 5.6388915], "properties": {}, "label": "In"}, {"species": [{"element": "In", "occu": 1}], "abc": [0.25, 0.75, 0.75], "xyz": [1.8796305, 5.6388915, 5.6388915], "properties": {}, "label": "In"}, {"species": [{"element": "In", "occu": 1}], "abc": [0.25, 0.75, 0.25], "xyz": [1.8796305, 5.6388915, 1.8796305], "properties": {}, "label": "In"}, {"species": [{"element": "In", "occu": 1}], "abc": [0.25, 0.25, 0.25], "xyz": [1.8796305, 1.8796305, 1.8796305], "properties": {}, "label": "In"}, {"species": [{"element": "In", "occu": 1}], "abc": [0.75, 0.25, 0.25], "xyz": [5.6388915, 1.8796305, 1.8796305], "properties": {}, "label": "In"}, {"species": [{"element": "In", "occu": 1}], "abc": [0.75, 0.75, 0.25], "xyz": [5.6388915, 5.6388915, 1.8796305], "properties": {}, "label": "In"}, {"species": [{"element": "In", "occu": 1}], "abc": [0.75, 0.75, 0.75], "xyz": [5.6388915, 5.6388915, 5.6388915], "properties": {}, "label": "In"}, {"species": [{"element": "In", "occu": 1}], "abc": [0.75, 0.25, 0.75], "xyz": [5.6388915, 1.8796305, 5.6388915], "properties": {}, "label": "In"}]} | false | 225 | cubic | null | null | null | null | false | null | null | null | 0 | null | null | 5.157599 | false | true | None | AVAILABLE | AVAILABLE | false | NM | 0.193055 | 0.001817 | 0.193055 | 0 | 0 | null | null | null | null | null | null | null | null | null | null | [] | true | 6,558 |
mp-1018739 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[4.787538, 0.0, 0.0], [0.0, 4.787538, 0.0], [0.0, 0.0, 8.465375]], "pbc": [true, true, true], "a": 4.787538, "b": 4.787538, "c": 8.465375, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 194.03079785376147}, "properties": {}, "sites": [{"species": [{"element": "K", "occu": 1}], "abc": [0.0, 0.5, 0.345341], "xyz": [0.0, 2.393769, 2.9234410678750002], "properties": {}, "label": "K"}, {"species": [{"element": "K", "occu": 1}], "abc": [0.5, 0.0, 0.654659], "xyz": [2.393769, 0.0, 5.541933932125], "properties": {}, "label": "K"}, {"species": [{"element": "Mn", "occu": 1}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "properties": {}, "label": "Mn"}, {"species": [{"element": "Mn", "occu": 1}], "abc": [0.5, 0.5, 0.0], "xyz": [2.393769, 2.393769, 0.0], "properties": {}, "label": "Mn"}, {"species": [{"element": "Bi", "occu": 1}], "abc": [0.0, 0.5, 0.805397], "xyz": [0.0, 2.393769, 6.8179876288750005], "properties": {}, "label": "Bi"}, {"species": [{"element": "Bi", "occu": 1}], "abc": [0.5, 0.0, 0.19460299999999997], "xyz": [2.393769, 0.0, 1.6473873711249998], "properties": {}, "label": "Bi"}]} | false | 129 | tetragonal | -4.720985 | -4.720985 | -0.009694 | 0.233081 | false | null | AVAILABLE | null | 0 | null | null | 2.66946 | false | true | None | AVAILABLE | AVAILABLE | true | FM | 9.272644 | 0.04779 | 4.636322 | 2 | 1 | AVAILABLE | null | null | null | null | null | null | null | null | null | [
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mp-754594 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[4.837051472439092, 0.0, 0.0], [0.0, 4.837051472439092, 0.0], [0.0, 0.0, 7.233375810000683]], "pbc": [true, true, true], "a": 4.837051472439092, "b": 4.837051472439092, "c": 7.233375810000683, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 169.2397780795785}, "properties": {}, "sites": [{"species": [{"element": "V", "occu": 1}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "properties": {}, "label": "V"}, {"species": [{"element": "V", "occu": 1}], "abc": [0.5, 0.5, 0.5], "xyz": [2.418525736219546, 2.418525736219546, 3.6166879050003415], "properties": {}, "label": "V"}, {"species": [{"element": "B", "occu": 1}], "abc": [0.5, 0.0, 0.25], "xyz": [2.418525736219546, 0.0, 1.8083439525001708], "properties": {}, "label": "B"}, {"species": [{"element": "B", "occu": 1}], "abc": [0.0, 0.5, 0.75], "xyz": [0.0, 2.418525736219546, 5.425031857500512], "properties": {}, "label": "B"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.39980998499999976, 0.773288545, 0.36546471500000005], "xyz": [1.9339014766401001, 3.740436495212533, 2.643543628889794], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.726711455, 0.8998099849999998, 0.13453528499999995], "xyz": [3.515140713446105, 4.352427212859646, 0.9731442761105473], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.6001900150000002, 0.226711455, 0.36546471500000005], "xyz": [2.903149995798992, 1.096614977226559, 2.643543628889794], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.273288545, 0.10019001500000024, 0.13453528499999995], "xyz": [1.321910758992987, 0.4846242595794459, 0.9731442761105473], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.8998099849999998, 0.273288545, 0.8654647150000001], "xyz": [4.352427212859646, 1.321910758992987, 6.260231533890136], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.226711455, 0.39980998499999965, 0.6345352849999999], "xyz": [1.096614977226559, 1.9339014766400997, 4.589832181110888], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.10019001500000035, 0.726711455, 0.8654647150000001], "xyz": [0.48462425957944644, 3.515140713446105, 6.260231533890136], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.773288545, 0.6001900150000002, 0.6345352849999999], "xyz": [3.740436495212533, 2.903149995798992, 4.589832181110888], "properties": {}, "label": "O"}]} | false | 82 | tetragonal | -10.021872 | -8.441008 | -2.512282 | 0 | true | -0.014031 | null | AVAILABLE | 2.6635 | 1.1735 | -1.49 | -1.438746 | true | false | None | AVAILABLE | AVAILABLE | false | NM | 0 | 0 | 0 | 0 | 0 | null | null | null | null | null | 7.741687 | 4.059562 | 3.682125 | 1.918886 | 0.101892 | [
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"B3+",
"V5+"
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mp-29391 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[13.048289490858604, 0.0, 0.0], [0.0, 13.048289490858604, 0.0], [0.0, 0.0, 7.1059638400595695]], "pbc": [true, true, true], "a": 13.048289490858604, "b": 13.048289490858604, "c": 7.1059638400595695, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 1209.84618696228}, "properties": {}, "sites": [{"species": [{"element": "Sb", "occu": 1}], "abc": [0.71880384, 0.54631006, 0.0166760749999999], "xyz": [9.37916059146081, 7.1284118146483335, 0.11849958594412069], "properties": {}, "label": "Sb"}, {"species": [{"element": "Sb", "occu": 1}], "abc": [0.95368994, 0.21880384000000008, 0.4833239250000001], "xyz": [12.444022421639572, 2.8550158460315087, 3.434482334085664], "properties": {}, "label": "Sb"}, {"species": [{"element": "Sb", "occu": 1}], "abc": [0.04631006000000015, 0.78119616, 0.4833239250000001], "xyz": [0.6042670692190334, 10.193273644827096, 3.434482334085664], 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"Cl-",
"F-",
"Sb5+"
] | false | 5,447 |
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[{"element": "O", "occu": 1}], "abc": [0.09101800000000004, 0.75, 0.544061], "xyz": [1.7181170231140008, 4.40895825, 6.106097254285], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.908982, 0.25, 0.455939], "xyz": [17.158555976886, 1.46965275, 5.117087745715001], "properties": {}, "label": "O"}]} | false | 62 | orthorhombic | -6.780645 | -7.178382 | -2.6329 | 0 | true | -0.018672 | null | null | 0.0786 | 3.5066 | 3.428 | 3.428035 | false | false | None | null | null | true | FM | 12.002966 | 0.009638 | 3.000741 | 8 | 2 | AVAILABLE | null | null | null | null | null | null | null | null | null | [
"Ru5+",
"Al3+",
"Ru4+",
"O2-",
"Ba2+"
] | true | 881 |
mp-675925 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[8.711162, 0.0, 0.0], [0.0, 8.711162, 0.0], [0.0, 0.0, 8.731716]], "pbc": [true, true, true], "a": 8.711162, "b": 8.711162, "c": 8.731716, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 662.6005353300878}, "properties": {}, "sites": [{"species": [{"element": "Ce", "occu": 1}], "abc": [0.8677360000000001, 0.25, 0.625], "xyz": [7.558988869232, 2.1777905, 5.4573225], "properties": {}, "label": "Ce"}, {"species": [{"element": "Ce", "occu": 1}], "abc": [0.6322639999999999, 0.25, 0.125], "xyz": [5.507754130767999, 2.1777905, 1.0914645], "properties": {}, "label": "Ce"}, {"species": [{"element": "Ce", "occu": 1}], "abc": [0.25, 0.36773600000000006, 0.875], "xyz": [2.1777905, 3.2034078692320005, 7.640251500000001], "properties": {}, "label": "Ce"}, {"species": [{"element": "Ce", "occu": 1}], "abc": [0.25, 0.13226399999999994, 0.375], "xyz": [2.1777905, 1.1521731307679994, 3.2743935000000004], "properties": {}, "label": "Ce"}, {"species": [{"element": "Ce", "occu": 1}], "abc": [0.36773600000000006, 0.75, 0.125], "xyz": [3.2034078692320005, 6.533371499999999, 1.0914645], "properties": {}, "label": "Ce"}, {"species": [{"element": "Ce", "occu": 1}], "abc": [0.13226399999999994, 0.75, 0.625], "xyz": [1.1521731307679994, 6.533371499999999, 5.4573225], "properties": {}, "label": "Ce"}, {"species": [{"element": "Ce", "occu": 1}], "abc": [0.75, 0.8677360000000001, 0.375], "xyz": [6.533371499999999, 7.558988869232, 3.2743935000000004], "properties": {}, "label": "Ce"}, {"species": [{"element": "Ce", "occu": 1}], "abc": [0.75, 0.6322639999999999, 0.875], "xyz": [6.533371499999999, 5.507754130767999, 7.640251500000001], "properties": {}, "label": "Ce"}, {"species": [{"element": "Pb", "occu": 1}], "abc": [0.0, 0.5, 0.25], "xyz": [0.0, 4.355581, 2.182929], "properties": {}, "label": "Pb"}, {"species": [{"element": "Pb", "occu": 1}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "properties": {}, "label": "Pb"}, {"species": [{"element": "Pb", "occu": 1}], "abc": [0.5, 0.0, 0.75], "xyz": [4.355581, 0.0, 6.548787000000001], "properties": {}, "label": "Pb"}, {"species": [{"element": "Pb", "occu": 1}], "abc": [0.5, 0.5, 0.5], "xyz": [4.355581, 4.355581, 4.365858], "properties": {}, "label": "Pb"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.07625799999999999, 0.671178, 0.940733], "xyz": [0.664295791796, 5.846740288836, 8.214213387828], "properties": {}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.17117800000000005, 0.07625799999999999, 0.690733], "xyz": [1.4911592888360004, 0.664295791796, 6.031284387828], "properties": {}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.17117800000000005, 0.423742, 0.559267], "xyz": [1.4911592888360004, 3.691285208204, 4.883360612172], "properties": {}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.423742, 0.828822, 0.44073300000000004], "xyz": [3.691285208204, 7.220002711164, 3.8483553878280006], "properties": {}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.5762579999999999, 0.32882199999999995, 0.809267], "xyz": [5.019876791795999, 2.8644217111639994, 7.0662896121720005], "properties": {}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.32882199999999995, 0.07625799999999999, 0.05926699999999996], "xyz": [2.8644217111639994, 0.664295791796, 0.5175026121719997], "properties": {}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.9237420000000001, 0.17117800000000005, 0.30926699999999996], "xyz": [8.046866208204001, 1.4911592888360004, 2.700431612172], "properties": {}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.32882199999999995, 0.423742, 0.19073300000000004], "xyz": [2.8644217111639994, 3.691285208204, 1.6654263878280005], "properties": {}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.5762579999999999, 0.17117800000000005, 0.44073300000000004], "xyz": [5.019876791795999, 1.4911592888360004, 3.8483553878280006], "properties": {}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.671178, 0.5762579999999999, 0.19073300000000004], "xyz": [5.846740288836, 5.019876791795999, 1.6654263878280005], "properties": {}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.671178, 0.9237420000000001, 0.05926699999999996], "xyz": [5.846740288836, 8.046866208204001, 0.5175026121719997], "properties": {}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.9237420000000001, 0.32882199999999995, 0.940733], "xyz": [8.046866208204001, 2.8644217111639994, 8.214213387828], "properties": {}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.07625799999999994, 0.828822, 0.30926699999999996], "xyz": [0.6642957917959994, 7.220002711164, 2.700431612172], "properties": {}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.828822, 0.5762579999999999, 0.559267], "xyz": [7.220002711164, 5.019876791795999, 4.883360612172], "properties": {}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.42374200000000006, 0.671178, 0.809267], "xyz": [3.6912852082040004, 5.846740288836, 7.0662896121720005], "properties": {}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.828822, 0.9237420000000001, 0.690733], "xyz": [7.220002711164, 8.046866208204001, 6.031284387828], "properties": {}, "label": "S"}]} | false | 122 | tetragonal | -6.141601 | -6.429029 | -1.837603 | 0.047542 | false | null | AVAILABLE | AVAILABLE | 0 | null | null | 7.403409 | false | true | None | AVAILABLE | AVAILABLE | true | FM | 3.999999 | 0.012074 | 1.999999 | 4 | 1 | AVAILABLE | null | null | null | null | null | null | null | null | null | [
"Pb2+",
"Ce3+",
"S2-"
] | true | 18,334 |
mp-21429 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[3.99930974, 0.0, 0.0], [0.0, 3.99930974, 0.0], [0.0, 0.0, 9.22620808]], "pbc": [true, true, true], "a": 3.99930974, "b": 3.99930974, "c": 9.22620808, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 147.56838581679423}, "properties": {}, "sites": [{"species": [{"element": "U", "occu": 1}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "properties": {}, "label": "U"}, {"species": [{"element": "U", "occu": 1}], "abc": [0.5, 0.5, 0.5], "xyz": [1.99965487, 1.99965487, 4.61310404], "properties": {}, "label": "U"}, {"species": [{"element": "Co", "occu": 1}], "abc": [0.0, 0.5, 0.25], "xyz": [0.0, 1.99965487, 2.30655202], "properties": {}, "label": "Co"}, {"species": [{"element": "Co", "occu": 1}], "abc": [0.5, 0.0, 0.25], "xyz": [1.99965487, 0.0, 2.30655202], "properties": {}, "label": "Co"}, {"species": [{"element": "Co", "occu": 1}], "abc": [0.5, 0.0, 0.75], "xyz": [1.99965487, 0.0, 6.919656059999999], "properties": {}, "label": "Co"}, {"species": [{"element": "Co", "occu": 1}], "abc": [0.0, 0.5, 0.75], "xyz": [0.0, 1.99965487, 6.919656059999999], "properties": {}, "label": "Co"}, {"species": [{"element": "Si", "occu": 1}], "abc": [0.5, 0.5, 0.13024952999999997], "xyz": [1.99965487, 1.99965487, 1.201709266102202], "properties": {}, "label": "Si"}, {"species": [{"element": "Si", "occu": 1}], "abc": [0.0, 0.0, 0.36975047000000005], "xyz": [0.0, 0.0, 3.411394773897798], "properties": {}, "label": "Si"}, {"species": [{"element": "Si", "occu": 1}], "abc": [0.0, 0.0, 0.63024953], "xyz": [0.0, 0.0, 5.814813306102201], "properties": {}, "label": "Si"}, {"species": [{"element": "Si", "occu": 1}], "abc": [0.5, 0.5, 0.86975047], "xyz": [1.99965487, 1.99965487, 8.024498813897797], "properties": {}, "label": "Si"}]} | false | 139 | tetragonal | -25.432597 | -7.811207 | -0.529431 | 0 | true | -0.027048 | null | AVAILABLE | 0 | null | null | 9.486625 | false | true | None | AVAILABLE | AVAILABLE | true | FiM | 0.433541 | 0.005876 | 0.433541 | 3 | 2 | AVAILABLE | null | null | null | null | null | null | null | null | null | [
"Co2+",
"Si4-",
"U4+"
] | false | 7,111 |
mp-1186728 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[5.09855576, 0.0, 0.0], [0.0, 5.09855576, 0.0], [0.0, 0.0, 10.18155012]], "pbc": [true, true, true], "a": 5.09855576, "b": 5.09855576, "c": 10.18155012, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 264.6721529183322}, "properties": {}, "sites": [{"species": [{"element": "Pr", "occu": 1}], "abc": [0.0, 0.5, 0.25], "xyz": [0.0, 2.54927788, 2.54538753], "properties": {}, "label": "Pr"}, {"species": [{"element": "Pr", "occu": 1}], "abc": [0.5, 0.0, 0.25], "xyz": [2.54927788, 0.0, 2.54538753], "properties": {}, "label": "Pr"}, {"species": [{"element": "Pr", "occu": 1}], "abc": [0.5, 0.5, 0.0], "xyz": [2.54927788, 2.54927788, 0.0], "properties": {}, "label": "Pr"}, {"species": [{"element": "Pr", "occu": 1}], "abc": [0.5, 0.0, 0.75], "xyz": [2.54927788, 0.0, 7.6361625900000005], "properties": {}, "label": "Pr"}, {"species": [{"element": "Pr", "occu": 1}], "abc": [0.0, 0.5, 0.75], "xyz": [0.0, 2.54927788, 7.6361625900000005], "properties": {}, "label": "Pr"}, {"species": [{"element": "Pr", "occu": 1}], "abc": [0.0, 0.0, 0.5], "xyz": [0.0, 0.0, 5.09077506], "properties": {}, "label": "Pr"}, {"species": [{"element": "Sc", "occu": 1}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "properties": {}, "label": "Sc"}, {"species": [{"element": "Sc", "occu": 1}], "abc": [0.5, 0.5, 0.5], "xyz": [2.54927788, 2.54927788, 5.09077506], "properties": {}, "label": "Sc"}]} | false | 139 | tetragonal | -24.833134 | -24.833134 | 0.069455 | 0.069455 | false | null | AVAILABLE | null | 0 | null | null | 3.51917 | false | true | None | AVAILABLE | AVAILABLE | false | NM | 0.000006 | 0 | 0.000006 | 0 | 0 | null | null | null | null | null | null | null | null | null | null | [] | true | 4,627 |
mp-1209721 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[11.347488, 0.0, 0.0], [0.0, 11.347488, 0.0], [0.0, 0.0, 11.347488]], "pbc": [true, true, true], "a": 11.347488, "b": 11.347488, "c": 11.347488, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 1461.1647834845523}, "properties": {}, "sites": [{"species": [{"element": "Pr", "occu": 1}], "abc": [0.3878169999999999, 0.8878169999999999, 0.8878169999999999], "xyz": [4.400748753695999, 10.074492753696, 10.074492753696], "properties": {}, "label": "Pr"}, {"species": [{"element": "Pr", "occu": 1}], "abc": [0.11218300000000014, 0.11218300000000014, 0.3878169999999999], "xyz": [1.2729952463040017, 1.2729952463040017, 4.400748753695999], "properties": {}, "label": "Pr"}, {"species": [{"element": "Pr", "occu": 1}], "abc": [0.11218300000000014, 0.8878169999999999, 0.6121830000000001], "xyz": [1.2729952463040017, 10.074492753696, 6.946739246304002], "properties": {}, "label": "Pr"}, 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mp-1044533 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[5.310587032621252, 0.0, 0.0], [-2.655293516310626, 4.599103279258224, 0.0], [0.0, 0.0, 7.33932]], "pbc": [true, true, true], "a": 5.310587032621252, "b": 5.310587032621252, "c": 7.33932, "alpha": 90.0, "beta": 90.0, "gamma": 120.00000000000001, "volume": 179.25509837801633}, "properties": {}, "sites": [{"species": [{"element": "Ba", "occu": 1}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "properties": {}, "label": "Ba"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.0, 0.0, 0.5], "xyz": [0.0, 0.0, 3.66966], "properties": {}, "label": "Mg"}, {"species": [{"element": "Co", "occu": 1}], "abc": [0.3333333333333333, 0.6666666666666666, 0.747033], "xyz": [0.0, 3.066068852838816, 5.48271423756], "properties": {}, "label": "Co"}, {"species": [{"element": "Co", "occu": 1}], "abc": [0.6666666666666666, 0.3333333333333333, 0.747033], "xyz": [2.6552935163106257, 1.533034426419408, 5.48271423756], "properties": {}, "label": "Co"}, {"species": [{"element": "Co", "occu": 1}], "abc": [0.33333333333333337, 0.6666666666666667, 0.25296700000000005], "xyz": [0.0, 3.0660688528388165, 1.8566057624400003], "properties": {}, "label": "Co"}, {"species": [{"element": "Co", "occu": 1}], "abc": [0.6666666666666667, 0.33333333333333337, 0.25296700000000005], "xyz": [2.6552935163106266, 1.5330344264194082, 1.8566057624400003], "properties": {}, "label": "Co"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.317119, 0.317119, 0.678084], "xyz": [0.8420440245989094, 1.4584630328150887, 4.97667546288], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.6828810000000001, 0.0, 0.678084], "xyz": [3.6264989834234336, 0.0, 4.97667546288], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.0, 0.6828810000000001, 0.678084], "xyz": [-1.8132494917117168, 3.1406402464431356, 4.97667546288], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.6828810000000001, 0.6828810000000001, 0.321916], "xyz": [1.8132494917117168, 3.1406402464431356, 2.36264453712], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.0, 0.317119, 0.321916], "xyz": [-0.8420440245989094, 1.4584630328150887, 2.36264453712], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.317119, 0.0, 0.321916], "xyz": [1.6840880491978187, 0.0, 2.36264453712], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.3333333333333333, 0.6666666666666666, 0.0], "xyz": [0.0, 3.066068852838816, 0.0], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.6666666666666667, 0.33333333333333337, 0.0], "xyz": [2.6552935163106266, 1.5330344264194082, 0.0], "properties": {}, "label": "O"}]} | false | 162 | trigonal | -5.880159 | -6.74073 | -1.619214 | 0.219352 | false | null | AVAILABLE | null | 0 | null | null | 2.334828 | false | true | None | AVAILABLE | AVAILABLE | true | FM | 7.999962 | 0.044629 | 7.999962 | 4 | 1 | AVAILABLE | null | null | null | null | null | null | null | null | null | [
"O2-",
"Co3+",
"Ba2+",
"Mg2+"
] | true | 14,008 |
mp-1112203 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[11.330238, 0.0, 0.0], [0.0, 11.330238, 0.0], [0.0, 0.0, 11.330238]], "pbc": [true, true, true], "a": 11.330238, "b": 11.330238, "c": 11.330238, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 1454.5112943199429}, "properties": {}, "sites": [{"species": [{"element": "K", "occu": 1}], "abc": [0.25, 0.25, 0.75], "xyz": [2.8325595, 2.8325595, 8.4976785], "properties": {}, "label": "K"}, {"species": [{"element": "K", "occu": 1}], "abc": [0.25, 0.75, 0.75], "xyz": [2.8325595, 8.4976785, 8.4976785], "properties": {}, "label": "K"}, {"species": [{"element": "K", "occu": 1}], "abc": [0.25, 0.75, 0.25], "xyz": [2.8325595, 8.4976785, 2.8325595], "properties": {}, "label": "K"}, {"species": [{"element": "K", "occu": 1}], "abc": [0.25, 0.25, 0.25], "xyz": [2.8325595, 2.8325595, 2.8325595], "properties": {}, "label": "K"}, {"species": [{"element": "K", "occu": 1}], "abc": [0.75, 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"In3+",
"K+",
"Hg+",
"Br-"
] | true | 17,694 |
mp-1187344 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[7.38488726, 0.0, 0.0], [0.0, 7.38488726, 0.0], [0.0, 0.0, 7.38488726]], "pbc": [true, true, true], "a": 7.38488726, "b": 7.38488726, "c": 7.38488726, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 402.74634598813594}, "properties": {}, "sites": [{"species": [{"element": "Tb", "occu": 1}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "properties": {}, "label": "Tb"}, {"species": [{"element": "Tb", "occu": 1}], "abc": [0.0, 0.5, 0.5], "xyz": [0.0, 3.69244363, 3.69244363], "properties": {}, "label": "Tb"}, {"species": [{"element": "Tb", "occu": 1}], "abc": [0.5, 0.0, 0.5], "xyz": [3.69244363, 0.0, 3.69244363], "properties": {}, "label": "Tb"}, {"species": [{"element": "Tb", "occu": 1}], "abc": [0.5, 0.5, 0.0], "xyz": [3.69244363, 3.69244363, 0.0], "properties": {}, "label": "Tb"}, {"species": [{"element": "Ho", "occu": 1}], "abc": [0.5, 0.0, 0.0], "xyz": [3.69244363, 0.0, 0.0], "properties": {}, "label": "Ho"}, {"species": [{"element": "Ho", "occu": 1}], "abc": [0.5, 0.5, 0.5], "xyz": [3.69244363, 3.69244363, 3.69244363], "properties": {}, "label": "Ho"}, {"species": [{"element": "Ho", "occu": 1}], "abc": [0.0, 0.0, 0.5], "xyz": [0.0, 0.0, 3.69244363], "properties": {}, "label": "Ho"}, {"species": [{"element": "Ho", "occu": 1}], "abc": [0.0, 0.5, 0.0], "xyz": [0.0, 3.69244363, 0.0], "properties": {}, "label": "Ho"}, {"species": [{"element": "Hg", "occu": 1}], "abc": [0.25, 0.75, 0.75], "xyz": [1.846221815, 5.538665445, 5.538665445], "properties": {}, "label": "Hg"}, {"species": [{"element": "Hg", "occu": 1}], "abc": [0.25, 0.25, 0.75], "xyz": [1.846221815, 1.846221815, 5.538665445], "properties": {}, "label": "Hg"}, {"species": [{"element": "Hg", "occu": 1}], "abc": [0.25, 0.25, 0.25], "xyz": [1.846221815, 1.846221815, 1.846221815], "properties": {}, "label": "Hg"}, {"species": [{"element": "Hg", "occu": 1}], "abc": [0.25, 0.75, 0.25], "xyz": [1.846221815, 5.538665445, 1.846221815], "properties": {}, "label": "Hg"}, {"species": [{"element": "Hg", "occu": 1}], "abc": [0.75, 0.75, 0.25], "xyz": [5.538665445, 5.538665445, 1.846221815], "properties": {}, "label": "Hg"}, {"species": [{"element": "Hg", "occu": 1}], "abc": [0.75, 0.25, 0.25], "xyz": [5.538665445, 1.846221815, 1.846221815], "properties": {}, "label": "Hg"}, {"species": [{"element": "Hg", "occu": 1}], "abc": [0.75, 0.25, 0.75], "xyz": [5.538665445, 1.846221815, 5.538665445], "properties": {}, "label": "Hg"}, {"species": [{"element": "Hg", "occu": 1}], "abc": [0.75, 0.75, 0.75], "xyz": [5.538665445, 5.538665445, 5.538665445], "properties": {}, "label": "Hg"}]} | false | 225 | cubic | -41.293974 | -41.293974 | -0.583126 | 0 | true | -0.005934 | null | null | 0 | null | null | 3.792482 | false | true | None | AVAILABLE | AVAILABLE | false | NM | 0.000013 | 0 | 0.000013 | 0 | 0 | null | null | null | null | null | null | null | null | null | null | [] | true | 215 |
mp-1211677 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[5.075193725837804, 0.0, 0.0], [-2.537596862918902, 4.395246695702934, 0.0], [0.0, 0.0, 7.987592049892695]], "pbc": [true, true, true], "a": 5.075193725837804, "b": 5.075193725837804, "c": 7.987592049892695, "alpha": 90.0, "beta": 90.0, "gamma": 120.00000000000001, "volume": 178.1770468546182}, "properties": {}, "sites": [{"species": [{"element": "K", "occu": 1}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "properties": {}, "label": "K"}, {"species": [{"element": "Cr", "occu": 1}], "abc": [0.0, 0.0, 0.5], "xyz": [0.0, 0.0, 3.9937960249463473], "properties": {}, "label": "Cr"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.6666666666666666, 0.3333333333333333, 0.7192215000000001], "xyz": [2.537596862918902, 1.4650822319009777, 5.744847935511899], "properties": {}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.3333333333333333, 0.6666666666666666, 0.28077849999999993], "xyz": [0.0, 2.9301644638019555, 2.2427441143807956], "properties": {}, "label": "S"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.6666666666666666, 0.3333333333333333, 0.90164], "xyz": [2.537596862918902, 1.4650822319009777, 7.2019324958652495], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.3333333333333333, 0.6666666666666666, 0.09836], "xyz": [0.0, 2.9301644638019555, 0.7856595540274455], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.350294, 0.22046100000000002, 0.658224], "xyz": [1.2183687690026637, 0.9689804817813645, 5.2576247894485695], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.779539, 0.12983299999999998, 0.658224], "xyz": [3.6268476283425257, 0.5706480642431989, 5.2576247894485695], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.12983299999999998, 0.779539, 0.34177599999999997], "xyz": [-1.3192280939162382, 3.426266213921569, 2.729967260444125], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.870167, 0.649706, 0.658224], "xyz": [2.7675741914115166, 2.8556181496783704, 5.2576247894485695], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.649706, 0.870167, 0.34177599999999997], "xyz": [1.0892507654236239, 3.8245986314597347, 2.729967260444125], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.22046100000000002, 0.350294, 0.34177599999999997], "xyz": [0.22997732849261432, 1.5396285460245633, 2.729967260444125], "properties": {}, "label": "O"}]} | false | 150 | trigonal | -6.35067 | -6.975254 | -2.085317 | 0.036498 | false | null | AVAILABLE | null | 2.7634 | 2.5196 | -0.2438 | -0.239445 | true | false | None | null | AVAILABLE | true | AFM | 0 | 0 | 0 | 2 | 1 | AVAILABLE | null | null | null | null | null | null | null | null | null | [
"O2-",
"Cr3+",
"S6+",
"K+"
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mp-1216674 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[5.050216, 0.0, 0.0], [0.0, 8.68638, 0.0], [0.0, 0.0, 8.805456]], "pbc": [true, true, true], "a": 5.050216, "b": 8.68638, "c": 8.805456, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 386.27858259883203}, "properties": {}, "sites": [{"species": [{"element": "Tm", "occu": 1}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "properties": {}, "label": "Tm"}, {"species": [{"element": "Tm", "occu": 1}], "abc": [0.5, 0.5, 0.5], "xyz": [2.525108, 4.34319, 4.402728], "properties": {}, "label": "Tm"}, {"species": [{"element": "Al", "occu": 1}], "abc": [0.5, 0.845757, 0.5], "xyz": [2.525108, 7.3465666896599995, 4.402728], "properties": {}, "label": "Al"}, {"species": [{"element": "Al", "occu": 1}], "abc": [0.5, 0.15424300000000002, 0.5], "xyz": [2.525108, 1.33981331034, 4.402728], "properties": {}, "label": "Al"}, {"species": [{"element": "Al", "occu": 1}], "abc": [0.0, 0.0, 0.332258], "xyz": [0.0, 0.0, 2.9256831996479997], "properties": {}, "label": "Al"}, {"species": [{"element": "Al", "occu": 1}], "abc": [0.0, 0.0, 0.6677420000000001], "xyz": [0.0, 0.0, 5.879772800352], "properties": {}, "label": "Al"}, {"species": [{"element": "Al", "occu": 1}], "abc": [0.0, 0.30706199999999995, 0.5], "xyz": [0.0, 2.6672572155599994, 4.402728], "properties": {}, "label": "Al"}, {"species": [{"element": "Al", "occu": 1}], "abc": [0.0, 0.692938, 0.5], "xyz": [0.0, 6.01912278444, 4.402728], "properties": {}, "label": "Al"}, {"species": [{"element": "Al", "occu": 1}], "abc": [0.0, 0.34575699999999987, 0.0], "xyz": [0.0, 3.0033766896599987, 0.0], "properties": {}, "label": "Al"}, {"species": [{"element": "Al", "occu": 1}], "abc": [0.0, 0.654243, 0.0], "xyz": [0.0, 5.68300331034, 0.0], "properties": {}, "label": "Al"}, {"species": [{"element": "Al", "occu": 1}], "abc": [0.5, 0.5, 0.8322579999999999], "xyz": [2.525108, 4.34319, 7.3284111996479995], "properties": {}, "label": "Al"}, {"species": [{"element": "Al", "occu": 1}], "abc": [0.5, 0.5, 0.16774200000000006], "xyz": [2.525108, 4.34319, 1.4770448003520005], "properties": {}, "label": "Al"}, {"species": [{"element": "Al", "occu": 1}], "abc": [0.5, 0.807062, 0.0], "xyz": [2.525108, 7.010447215559999, 0.0], "properties": {}, "label": "Al"}, {"species": [{"element": "Al", "occu": 1}], "abc": [0.5, 0.19293800000000005, 0.0], "xyz": [2.525108, 1.6759327844400005, 0.0], "properties": {}, "label": "Al"}, {"species": [{"element": "Cr", "occu": 1}], "abc": [0.25, 0.75, 0.25], "xyz": [1.262554, 6.514785, 2.201364], "properties": {}, "label": "Cr"}, {"species": [{"element": "Cr", "occu": 1}], "abc": [0.75, 0.75, 0.25], "xyz": [3.787662, 6.514785, 2.201364], "properties": {}, "label": "Cr"}, {"species": [{"element": "Cr", "occu": 1}], "abc": [0.75, 0.25, 0.25], "xyz": [3.787662, 2.171595, 2.201364], "properties": {}, "label": "Cr"}, {"species": [{"element": "Cr", "occu": 1}], "abc": [0.25, 0.25, 0.25], "xyz": [1.262554, 2.171595, 2.201364], "properties": {}, "label": "Cr"}, {"species": [{"element": "Cr", "occu": 1}], "abc": [0.5, 0.0, 0.760833], "xyz": [2.525108, 0.0, 6.699481504847999], "properties": {}, "label": "Cr"}, {"species": [{"element": "Cr", "occu": 1}], "abc": [0.5, 0.0, 0.23916700000000002], "xyz": [2.525108, 0.0, 2.105974495152], "properties": {}, "label": "Cr"}, {"species": [{"element": "Cr", "occu": 1}], "abc": [0.75, 0.25, 0.75], "xyz": [3.787662, 2.171595, 6.604092], "properties": {}, "label": "Cr"}, {"species": [{"element": "Cr", "occu": 1}], "abc": [0.25, 0.25, 0.75], "xyz": [1.262554, 2.171595, 6.604092], "properties": {}, "label": "Cr"}, {"species": [{"element": "Cr", "occu": 1}], "abc": [0.25, 0.75, 0.75], "xyz": [1.262554, 6.514785, 6.604092], "properties": {}, "label": "Cr"}, {"species": [{"element": "Cr", "occu": 1}], "abc": [0.75, 0.75, 0.75], "xyz": [3.787662, 6.514785, 6.604092], "properties": {}, "label": "Cr"}, {"species": [{"element": "Cr", "occu": 1}], "abc": [0.0, 0.5, 0.26083299999999987], "xyz": [0.0, 4.34319, 2.296753504847999], "properties": {}, "label": "Cr"}, {"species": [{"element": "Cr", "occu": 1}], "abc": [0.0, 0.5, 0.739167], "xyz": [0.0, 4.34319, 6.508702495152], "properties": {}, "label": "Cr"}]} | false | 71 | orthorhombic | -6.648638 | -6.648638 | -0.11985 | 0.092519 | false | null | AVAILABLE | null | 0 | 6.574 | 6.6052 | 6.604364 | false | true | None | null | AVAILABLE | true | FiM | 0.151416 | 0.000784 | 0.151416 | 6 | 2 | AVAILABLE | null | null | null | null | null | null | null | null | null | [] | true | 23,320 |
mp-1569012 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[5.181635904820793, 0.0, 0.0], [0.0, 7.107924529296087, 0.0], [-0.06375991567694453, 0.0, 7.108461906677553]], "pbc": [true, true, true], "a": 5.181635904820793, "b": 7.107924529296087, "c": 7.108747850749315, "alpha": 90.0, "beta": 90.51390527979804, "gamma": 90.0, "volume": 261.80946409449496}, "properties": {}, "sites": [{"species": [{"element": "Fe", "occu": 1}], "abc": [0.04792900000000033, 0.7506200000000005, 0.24766099999999994], "xyz": [0.23255978280568979, 5.335350310180232, 1.760488784269669], "properties": {}, "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1}], "abc": [0.5451160000000004, 0.5, 0.5067669999999999], "xyz": [2.7922812167044353, 3.5539622646480433, 3.6023339150612625], "properties": {}, "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1}], "abc": [0.950743, 0.24773900000000015, 0.7489829999999998], "xyz": [4.878648972133571, 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AVAILABLE | null | 0 | null | null | 3.453954 | false | true | None | null | null | true | FM | 31.999832 | 0.122227 | 15.999916 | 8 | 8 | AVAILABLE | null | null | null | null | null | null | null | null | null | [
"F-",
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"Fe2+"
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mp-1077297 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[6.5017751, 0.0, 0.0], [0.0, 6.5017751, 0.0], [0.0, 0.0, 5.79367496]], "pbc": [true, true, true], "a": 6.5017751, "b": 6.5017751, "c": 5.79367496, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 244.9164818972334}, "properties": {}, "sites": [{"species": [{"element": "Zr", "occu": 1}], "abc": [0.17397405999999993, 0.6739740599999999, 0.0], "xyz": [1.1311402113539055, 4.382027761353905, 0.0], "properties": {}, "label": "Zr"}, {"species": [{"element": "Zr", "occu": 1}], "abc": [0.32602594000000007, 0.8260259400000001, 0.5], "xyz": [2.1197473386460945, 5.370634888646094, 2.89683748], "properties": {}, "label": "Zr"}, {"species": [{"element": "Zr", "occu": 1}], "abc": [0.17397405999999993, 0.32602594000000007, 0.5], "xyz": [1.1311402113539055, 2.1197473386460945, 2.89683748], "properties": {}, "label": "Zr"}, {"species": [{"element": "Zr", "occu": 1}], "abc": [0.32602594000000007, 0.17397405999999993, 0.0], "xyz": [2.1197473386460945, 1.1311402113539055, 0.0], "properties": {}, "label": "Zr"}, {"species": [{"element": "Zr", "occu": 1}], "abc": [0.6739740599999999, 0.17397405999999993, 0.5], "xyz": [4.382027761353905, 1.1311402113539055, 2.89683748], "properties": {}, "label": "Zr"}, {"species": [{"element": "Zr", "occu": 1}], "abc": [0.8260259400000001, 0.32602594000000007, 0.0], "xyz": [5.370634888646094, 2.1197473386460945, 0.0], "properties": {}, "label": "Zr"}, {"species": [{"element": "Zr", "occu": 1}], "abc": [0.6739740599999999, 0.8260259400000001, 0.0], "xyz": [4.382027761353905, 5.370634888646094, 0.0], "properties": {}, "label": "Zr"}, {"species": [{"element": "Zr", "occu": 1}], "abc": [0.8260259400000001, 0.6739740599999999, 0.5], "xyz": [5.370634888646094, 4.382027761353905, 2.89683748], "properties": {}, "label": "Zr"}, {"species": [{"element": "Ir", "occu": 1}], "abc": [0.0, 0.0, 0.75], "xyz": [0.0, 0.0, 4.34525622], "properties": {}, "label": "Ir"}, {"species": [{"element": "Ir", "occu": 1}], "abc": [0.0, 0.0, 0.25], "xyz": [0.0, 0.0, 1.44841874], "properties": {}, "label": "Ir"}, {"species": [{"element": "Ir", "occu": 1}], "abc": [0.5, 0.5, 0.25], "xyz": [3.25088755, 3.25088755, 1.44841874], "properties": {}, "label": "Ir"}, {"species": [{"element": "Ir", "occu": 1}], "abc": [0.5, 0.5, 0.75], "xyz": [3.25088755, 3.25088755, 4.34525622], "properties": {}, "label": "Ir"}]} | false | 140 | tetragonal | -33.381226 | -33.381226 | -0.761581 | 0.010654 | false | null | AVAILABLE | null | 0 | null | null | 5.370202 | false | true | None | AVAILABLE | AVAILABLE | false | NM | 0 | 0 | 0 | 0 | 0 | null | null | null | null | null | null | null | null | null | null | [] | false | 22,203 |
mp-1517272 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[8.0603581, 0.0, 0.0], [0.0, 8.0603581, 0.0], [0.0, 0.0, 8.0603581]], "pbc": [true, true, true], "a": 8.0603581, "b": 8.0603581, "c": 8.0603581, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 523.676409496263}, "properties": {}, "sites": [{"species": [{"element": "Sr", "occu": 1}], "abc": [0.25, 0.25, 0.75], "xyz": [2.015089525, 2.015089525, 6.045268575], "properties": {}, "label": "Sr"}, {"species": [{"element": "Sr", "occu": 1}], "abc": [0.25, 0.75, 0.25], "xyz": [2.015089525, 6.045268575, 2.015089525], "properties": {}, "label": "Sr"}, {"species": [{"element": "Sr", "occu": 1}], "abc": [0.75, 0.25, 0.25], "xyz": [6.045268575, 2.015089525, 2.015089525], "properties": {}, "label": "Sr"}, {"species": [{"element": "Sr", "occu": 1}], "abc": [0.75, 0.75, 0.75], "xyz": [6.045268575, 6.045268575, 6.045268575], "properties": {}, "label": "Sr"}, {"species": [{"element": "Ca", 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mp-29301 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[9.098439615505956, 0.0, 0.0], [0.0, 7.18347878, 0.0], [-3.8746482940054534, 0.0, 11.291174066306688]], "pbc": [true, true, true], "a": 9.098439615505956, "b": 7.18347878, "c": 11.937483453302715, "alpha": 90.0, "beta": 108.94002944410887, "gamma": 90.0, "volume": 737.9736120452683}, "properties": {}, "sites": [{"species": [{"element": "Ba", "occu": 1}], "abc": [0.99078882, 0.75, 0.61285296], "xyz": [6.6400425745482075, 5.387609084999999, 6.91982944841129], "properties": {}, "label": "Ba"}, {"species": [{"element": "Ba", "occu": 1}], "abc": [0.009211179999999985, 0.25, 0.38714704], "xyz": [-1.4162512530477052, 1.795869695, 4.371344617895398], "properties": {}, "label": "Ba"}, {"species": [{"element": "Ba", "occu": 1}], "abc": [0.92307433, 0.75, 0.06677546000000001], "xyz": [8.13980462995819, 5.387609084999999, 0.7539733422176997], "properties": {}, "label": "Ba"}, {"species": 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"Ga3+",
"S2-",
"Ba2+"
] | false | 21,954 |
mp-1057437 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[6.805808, 0.0, 0.0], [0.0, 6.805808, 0.0], [0.0, 0.0, 6.805808]], "pbc": [true, true, true], "a": 6.805808, "b": 6.805808, "c": 6.805808, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 315.23837410634604}, "properties": {}, "sites": [{"species": [{"element": "Rb", "occu": 1}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "properties": {}, "label": "Rb"}, {"species": [{"element": "Rb", "occu": 1}], "abc": [0.0, 0.5, 0.5], "xyz": [0.0, 3.402904, 3.402904], "properties": {}, "label": "Rb"}, {"species": [{"element": "Rb", "occu": 1}], "abc": [0.5, 0.0, 0.5], "xyz": [3.402904, 0.0, 3.402904], "properties": {}, "label": "Rb"}, {"species": [{"element": "Rb", "occu": 1}], "abc": [0.5, 0.5, 0.0], "xyz": [3.402904, 3.402904, 0.0], "properties": {}, "label": "Rb"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.0, 0.0, 0.5], "xyz": [0.0, 0.0, 3.402904], "properties": {}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.0, 0.5, 0.0], "xyz": [0.0, 3.402904, 0.0], "properties": {}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.5, 0.0, 0.0], "xyz": [3.402904, 0.0, 0.0], "properties": {}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.5, 0.5, 0.5], "xyz": [3.402904, 3.402904, 3.402904], "properties": {}, "label": "S"}]} | false | 225 | cubic | -2.876254 | -3.127754 | -0.568307 | 0.590677 | false | null | AVAILABLE | null | 0 | null | null | -0.835621 | false | true | None | AVAILABLE | AVAILABLE | true | FM | 0.999955 | 0.012688 | 0.999955 | 1 | 1 | AVAILABLE | null | null | null | null | null | null | null | null | null | [
"S-",
"Rb+"
] | false | 8,650 |
mp-1079918 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[3.8333788262494353, 0.0, 0.0], [-0.02930673449518401, 5.029728616960668, 0.0], [-1.804787282881134, -0.6800213352262868, 6.2317679552343535]], "pbc": [true, true, true], "a": 3.8333788262494353, "b": 5.029813997053951, "c": 6.523390069641564, "alpha": 95.8906244655044, "beta": 106.06120311891681, "gamma": 90.33384170866442, "volume": 120.15381547293788}, "properties": {}, "sites": [{"species": [{"element": "Ca", "occu": 1}], "abc": [0.60492484, 0.31508247, 0.25629547], "xyz": [1.8471132299199078, 1.4104929283398024, 1.5971738970177278], "properties": {}, "label": "Ca"}, {"species": [{"element": "Ca", "occu": 1}], "abc": [0.39507516, 0.68491753, 0.74370453], "xyz": [0.15217157895320965, 2.9392143533945783, 4.634594058216626], "properties": {}, "label": "Ca"}, {"species": [{"element": "C", "occu": 1}], "abc": [0.99115624, 0.19800056, 0.74869596], "xyz": [2.4424376467267037, 0.48675985640851105, 4.665699491741422], "properties": {}, "label": "C"}, {"species": [{"element": "C", "occu": 1}], "abc": [0.008843759999999978, 0.80199944, 0.25130403999999995], "xyz": [-0.44315283785358633, 3.86294742532587, 1.5660684634929318], "properties": {}, "label": "C"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.81672234, 0.38310221, 0.64121319], "xyz": [1.9623252394002595, 1.4908614992293687, 3.995891809915597], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.18327766, 0.61689779, 0.35878681], "xyz": [0.03695956947285761, 2.8588457825050124, 2.2358761453187563], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.87708722, 0.95340956, 0.70872117], "xyz": [2.0551753023572514, 4.313445831289343, 4.416585876402198], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.12291278000000005, 0.04659044000000001, 0.29127883], "xyz": [-0.05589049348413422, 0.03626145044503845, 1.8151820788321549], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.29411483000000005, 0.26650521, 0.89094542], "xyz": [-0.4883237993802916, 0.7345869871839675, 5.552165118218812], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.70588517, 0.73349479, 0.10905458000000001], "xyz": [2.4876086082534092, 3.6151202945504135, 0.6796028370155413], "properties": {}, "label": "O"}]} | false | 2 | triclinic | -9.390068 | -7.896951 | -2.67874 | 0.006687 | false | null | AVAILABLE | null | 4.8573 | 6.0292 | 1.1719 | 1.309513 | false | false | None | AVAILABLE | AVAILABLE | false | NM | 0 | 0 | 0 | 0 | 0 | null | null | null | null | null | null | null | null | null | null | [
"C4+",
"Ca2+",
"O2-"
] | false | 22,413 |
mp-2710672 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[8.13751971496718, 0.0, 0.0], [0.0, 6.461498641489371, 0.0], [-0.08349019057211729, 0.0, 5.01682657040228]], "pbc": [true, true, true], "a": 8.13751971496718, "b": 6.461498641489371, "c": 5.01752124553709, "alpha": 90.0, "beta": 90.95343020850605, "gamma": 90.0, "volume": 263.787613623133}, "properties": {}, "sites": [{"species": [{"element": "Li", "occu": 1}], "abc": [0.5, 0.28652626999999997, 0.5], "xyz": [4.027014762197531, 1.8513891043560164, 2.50841328520114], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.0, 0.21347373000000003, 0.5], "xyz": [-0.041745095286058645, 1.379360216388669, 2.50841328520114], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.0, 0.78652627, 0.5], "xyz": [-0.041745095286058645, 5.082138425100702, 2.50841328520114], "properties": {}, "label": "Li"}, {"species": 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"V3+",
"Li+",
"F-"
] | true | 13,318 |
mp-16755 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[3.715231859892257, 0.0, 0.0], [-1.8576159299461286, 3.2174851716160027, 0.0], [0.0, 0.0, 38.883415840730926]], "pbc": [true, true, true], "a": 3.715231859892257, "b": 3.7152318598922567, "c": 38.883415840730926, "alpha": 90.0, "beta": 90.0, "gamma": 120.00000000000001, "volume": 464.800820851252}, "properties": {}, "sites": [{"species": [{"element": "Mg", "occu": 1}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.6666666666666666, 0.3333333333333333, 0.3333333333333333], "xyz": [1.8576159299461286, 1.0724950572053342, 12.961138613576974], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.3333333333333333, 0.6666666666666666, 0.6666666666666666], "xyz": [0.0, 2.1449901144106684, 25.92227722715395], "properties": {}, "label": "Mg"}, {"species": [{"element": "Al", "occu": 1}], "abc": [0.0, 0.0, 0.24199600000000004], "xyz": [0.0, 0.0, 9.409631099793524], "properties": {}, "label": "Al"}, {"species": [{"element": "Al", "occu": 1}], "abc": [0.6666666666666666, 0.3333333333333333, 0.09133733333333327], "xyz": [1.8576159299461286, 1.0724950572053342, 3.5515075137834518], "properties": {}, "label": "Al"}, {"species": [{"element": "Al", "occu": 1}], "abc": [0.6666666666666666, 0.3333333333333333, 0.5753293333333334], "xyz": [1.8576159299461286, 1.0724950572053342, 22.370769713370496], "properties": {}, "label": "Al"}, {"species": [{"element": "Al", "occu": 1}], "abc": [0.33333333333333326, 0.6666666666666666, 0.4246706666666666], "xyz": [-2.220446049250313e-16, 2.1449901144106684, 16.512646127360426], "properties": {}, "label": "Al"}, {"species": [{"element": "Al", "occu": 1}], "abc": [0.3333333333333333, 0.6666666666666666, 0.9086626666666666], "xyz": [0.0, 2.1449901144106684, 35.33190832694747], "properties": {}, "label": "Al"}, {"species": [{"element": "Al", "occu": 1}], "abc": [0.0, 0.0, 0.7580039999999999], "xyz": [0.0, 0.0, 29.4737847409374], "properties": {}, "label": "Al"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.0, 0.0, 0.116224], "xyz": [0.0, 0.0, 4.519186122673111], "properties": {}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.6666666666666666, 0.3333333333333333, 0.21710933333333332], "xyz": [1.8576159299461286, 1.0724950572053342, 8.441952490903864], "properties": {}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.0, 0.0, 0.29781300000000005], "xyz": [0.0, 0.0, 11.579986721775601], "properties": {}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.6666666666666666, 0.3333333333333333, 0.035520333333333265], "xyz": [1.8576159299461286, 1.0724950572053342, 1.3811518918013734], "properties": {}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.6666666666666666, 0.3333333333333333, 0.4495573333333333], "xyz": [1.8576159299461286, 1.0724950572053342, 17.480324736250086], "properties": {}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.33333333333333326, 0.6666666666666666, 0.5504426666666666], "xyz": [-2.220446049250313e-16, 2.1449901144106684, 21.40309110448084], "properties": {}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.6666666666666666, 0.3333333333333333, 0.6311463333333334], "xyz": [1.8576159299461286, 1.0724950572053342, 24.541125335352575], "properties": {}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.33333333333333326, 0.6666666666666666, 0.3688536666666666], "xyz": [-2.220446049250313e-16, 2.1449901144106684, 14.342290505378347], "properties": {}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.3333333333333333, 0.6666666666666666, 0.7828906666666666], "xyz": [0.0, 2.1449901144106684, 30.44146334982706], "properties": {}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.0, 0.0, 0.8837759999999999], "xyz": [0.0, 0.0, 34.364229718057814], "properties": {}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.3333333333333333, 0.6666666666666666, 0.9644796666666666], "xyz": [0.0, 2.1449901144106684, 37.502263948929546], "properties": {}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.0, 0.0, 0.7021869999999999], "xyz": [0.0, 0.0, 27.30342911895532], "properties": {}, "label": "S"}]} | false | 166 | trigonal | -4.825161 | -5.112589 | -1.444724 | 0.027959 | false | null | AVAILABLE | null | 2.015 | 5.3729 | 3.3579 | 3.456031 | true | false | None | AVAILABLE | AVAILABLE | false | NM | 0 | 0 | 0 | 0 | 0 | null | AVAILABLE | AVAILABLE | 8.816 | 0.223 | null | null | null | null | null | [
"Mg2+",
"S2-",
"Al3+"
] | false | 9,721 |
mp-1205554 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[8.97948544, 0.0, 0.0], [0.0, 8.97948544, 0.0], [0.0, 0.0, 8.97948544]], "pbc": [true, true, true], "a": 8.97948544, "b": 8.97948544, "c": 8.97948544, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 724.0263161601491}, "properties": {}, "sites": [{"species": [{"element": "Tl", "occu": 1}], "abc": [0.25, 0.75, 0.75], "xyz": [2.24487136, 6.73461408, 6.73461408], "properties": {}, "label": "Tl"}, {"species": [{"element": "Tl", "occu": 1}], "abc": [0.25, 0.25, 0.75], "xyz": [2.24487136, 2.24487136, 6.73461408], "properties": {}, "label": "Tl"}, {"species": [{"element": "Tl", "occu": 1}], "abc": [0.5, 0.0, 0.0], "xyz": [4.48974272, 0.0, 0.0], "properties": {}, "label": "Tl"}, {"species": [{"element": "Tl", "occu": 1}], "abc": [0.25, 0.25, 0.25], "xyz": [2.24487136, 2.24487136, 2.24487136], "properties": {}, "label": "Tl"}, {"species": [{"element": "Tl", "occu": 1}], "abc": 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"Ga3+",
"Tl+",
"F-"
] | true | 17,159 |
mp-696136 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[7.14681, 0.0, 0.0], [0.0, 7.14681, 0.0], [0.0, 0.0, 10.825328]], "pbc": [true, true, true], "a": 7.14681, "b": 7.14681, "c": 10.825328, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 552.9241218522444}, "properties": {}, "sites": [{"species": [{"element": "Li", "occu": 1}], "abc": [0.20019200000000023, 0.2665590000000002, 0.294044], "xyz": [1.4307341875200017, 1.9050465267900016, 3.1831227464320007], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.7998079999999997, 0.7334409999999998, 0.294044], "xyz": [5.716075812479999, 5.241763473209999, 3.1831227464320007], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.2665590000000002, 0.7998079999999997, 0.794044], "xyz": [1.9050465267900016, 5.716075812479999, 8.595786746432001], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", 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"Sn4+",
"Li+",
"O2-",
"P5+"
] | true | 9,097 |
mp-1185765 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[6.398944, 0.0, 0.0], [0.0, 6.398944, 0.0], [0.0, 0.0, 6.398944]], "pbc": [true, true, true], "a": 6.398944, "b": 6.398944, "c": 6.398944, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 262.01426012943364}, "properties": {}, "sites": [{"species": [{"element": "Mg", "occu": 1}], "abc": [0.25, 0.75, 0.75], "xyz": [1.599736, 4.799208, 4.799208], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.25, 0.25, 0.75], "xyz": [1.599736, 1.599736, 4.799208], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.25, 0.25, 0.25], "xyz": [1.599736, 1.599736, 1.599736], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.25, 0.75, 0.25], "xyz": [1.599736, 4.799208, 1.599736], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.75, 0.75, 0.25], "xyz": [4.799208, 4.799208, 1.599736], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.75, 0.25, 0.25], "xyz": [4.799208, 1.599736, 1.599736], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.75, 0.25, 0.75], "xyz": [4.799208, 1.599736, 4.799208], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.75, 0.75, 0.75], "xyz": [4.799208, 4.799208, 4.799208], "properties": {}, "label": "Mg"}, {"species": [{"element": "Ir", "occu": 1}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "properties": {}, "label": "Ir"}, {"species": [{"element": "Ir", "occu": 1}], "abc": [0.0, 0.5, 0.5], "xyz": [0.0, 3.199472, 3.199472], "properties": {}, "label": "Ir"}, {"species": [{"element": "Ir", "occu": 1}], "abc": [0.5, 0.0, 0.5], "xyz": [3.199472, 0.0, 3.199472], "properties": {}, "label": "Ir"}, {"species": [{"element": "Ir", "occu": 1}], "abc": [0.5, 0.5, 0.0], "xyz": [3.199472, 3.199472, 0.0], "properties": {}, "label": "Ir"}, {"species": [{"element": "Au", "occu": 1}], "abc": [0.5, 0.0, 0.0], "xyz": [3.199472, 0.0, 0.0], "properties": {}, "label": "Au"}, {"species": [{"element": "Au", "occu": 1}], "abc": [0.5, 0.5, 0.5], "xyz": [3.199472, 3.199472, 3.199472], "properties": {}, "label": "Au"}, {"species": [{"element": "Au", "occu": 1}], "abc": [0.0, 0.0, 0.5], "xyz": [0.0, 0.0, 3.199472], "properties": {}, "label": "Au"}, {"species": [{"element": "Au", "occu": 1}], "abc": [0.0, 0.5, 0.0], "xyz": [0.0, 3.199472, 0.0], "properties": {}, "label": "Au"}]} | false | 225 | cubic | -4.270119 | -4.270119 | -0.426804 | 0.049752 | false | null | AVAILABLE | null | 0 | null | null | 5.92346 | false | true | None | null | null | false | NM | 0.00064 | 0.00001 | 0.00064 | 0 | 0 | null | null | null | null | null | null | null | null | null | null | [] | true | 8,522 |
mp-3147 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[4.219133600222319, 0.0, 0.0], [0.0, 4.219133600222319, 0.0], [0.0, 0.0, 10.168479652517181]], "pbc": [true, true, true], "a": 4.219133600222319, "b": 4.219133600222319, "c": 10.168479652517181, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 181.01000454261487}, "properties": {}, "sites": [{"species": [{"element": "Er", "occu": 1}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "properties": {}, "label": "Er"}, {"species": [{"element": "Er", "occu": 1}], "abc": [0.5, 0.5, 0.5], "xyz": [2.1095668001111596, 2.1095668001111596, 5.084239826258591], "properties": {}, "label": "Er"}, {"species": [{"element": "Si", "occu": 1}], "abc": [0.5, 0.5, 0.11142231], "xyz": [2.1095668001111596, 2.1095668001111596, 1.1329954920714616], "properties": {}, "label": "Si"}, {"species": [{"element": "Si", "occu": 1}], "abc": [0.0, 0.0, 0.38857769], "xyz": [0.0, 0.0, 3.9512443341871286], "properties": {}, "label": "Si"}, {"species": [{"element": "Si", "occu": 1}], "abc": [0.0, 0.0, 0.61142231], "xyz": [0.0, 0.0, 6.217235318330053], "properties": {}, "label": "Si"}, {"species": [{"element": "Si", "occu": 1}], "abc": [0.5, 0.5, 0.88857769], "xyz": [2.1095668001111596, 2.1095668001111596, 9.03548416044572], "properties": {}, "label": "Si"}, {"species": [{"element": "Au", "occu": 1}], "abc": [0.0, 0.5, 0.25], "xyz": [0.0, 2.1095668001111596, 2.5421199131292953], "properties": {}, "label": "Au"}, {"species": [{"element": "Au", "occu": 1}], "abc": [0.5, 0.0, 0.25], "xyz": [2.1095668001111596, 0.0, 2.5421199131292953], "properties": {}, "label": "Au"}, {"species": [{"element": "Au", "occu": 1}], "abc": [0.5, 0.0, 0.75], "xyz": [2.1095668001111596, 0.0, 7.626359739387886], "properties": {}, "label": "Au"}, {"species": [{"element": "Au", "occu": 1}], "abc": [0.0, 0.5, 0.75], "xyz": [0.0, 2.1095668001111596, 7.626359739387886], "properties": {}, "label": "Au"}]} | false | 139 | tetragonal | -31.087582 | -31.087582 | -0.559005 | 0.019902 | false | null | AVAILABLE | AVAILABLE | 0 | null | null | 6.943229 | false | true | None | AVAILABLE | AVAILABLE | false | NM | 0.000002 | 0 | 0.000002 | 0 | 0 | null | null | null | null | null | null | null | null | null | null | [
"Er3+",
"Si4-",
"Au2.5+"
] | false | 17,033 |
mp-865528 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[4.987864, 0.0, 0.0], [0.0, 23.522622, 0.0], [0.0, 0.0, 15.561753]], "pbc": [true, true, true], "a": 4.987864, "b": 23.522622, "c": 15.561753, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 1825.8237453403606}, "properties": {}, "sites": [{"species": [{"element": "Ba", "occu": 1}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "properties": {}, "label": "Ba"}, {"species": [{"element": "Ba", "occu": 1}], "abc": [0.0, 0.0, 0.5], "xyz": [0.0, 0.0, 7.7808765], "properties": {}, "label": "Ba"}, {"species": [{"element": "Ba", "occu": 1}], "abc": [0.0, 0.09550200000000005, 0.25], "xyz": [0.0, 2.246457446244001, 3.89043825], "properties": {}, "label": "Ba"}, {"species": [{"element": "Ba", "occu": 1}], "abc": [0.5, 0.40449799999999997, 0.75], "xyz": [2.493932, 9.514853553755998, 11.67131475], "properties": {}, "label": "Ba"}, {"species": [{"element": "Ba", "occu": 1}], "abc": 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"F-",
"Sb3-",
"Ba2+",
"Cd2+",
"Sb2-"
] | false | 7,391 |
mp-20248 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[9.812791, 0.0, 0.0], [0.0, 3.472097, 0.0], [0.0, 0.0, 11.948053]], "pbc": [true, true, true], "a": 9.812791, "b": 3.472097, "c": 11.948053, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 407.0816620396984}, "properties": {}, "sites": [{"species": [{"element": "Sr", "occu": 1}], "abc": [0.75032, 0.75, 0.34290699999999985], "xyz": [7.36273334312, 2.6040727500000003, 4.097071010070998], "properties": {}, "label": "Sr"}, {"species": [{"element": "Sr", "occu": 1}], "abc": [0.24968, 0.25, 0.6570930000000001], "xyz": [2.4500576568800003, 0.86802425, 7.850981989929002], "properties": {}, "label": "Sr"}, {"species": [{"element": "Sr", "occu": 1}], "abc": [0.2503199999999999, 0.75, 0.15709300000000015], "xyz": [2.456337843119999, 2.6040727500000003, 1.8769554899290017], "properties": {}, "label": "Sr"}, {"species": [{"element": "Sr", "occu": 1}], "abc": [0.74968, 0.25, 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"Mg2+",
"P5+",
"Fe2+",
"O2-"
] | true | 12,524 |
mp-580154 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[7.482843156833704, 0.0, 0.0], [-3.741421578416852, 6.480332266352532, 0.0], [0.0, 0.0, 4.27713595]], "pbc": [true, true, true], "a": 7.482843156833704, "b": 7.482843156833704, "c": 4.27713595, "alpha": 90.0, "beta": 90.0, "gamma": 120.00000000000001, "volume": 207.40392506378677}, "properties": {}, "sites": [{"species": [{"element": "Gd", "occu": 1}], "abc": [0.41268349000000026, 0.0, 0.0], "xyz": [3.0880458290847526, 0.0, 0.0], "properties": {}, "label": "Gd"}, {"species": [{"element": "Gd", "occu": 1}], "abc": [0.0, 0.41268349000000026, 0.0], "xyz": [-1.5440229145423763, 2.674326136037974, 0.0], "properties": {}, "label": "Gd"}, {"species": [{"element": "Gd", "occu": 1}], "abc": [0.5873165099999997, 0.5873165099999997, 0.0], "xyz": [2.197398663874476, 3.806006130314558, 0.0], "properties": {}, "label": "Gd"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.0, 0.7572011549999998, 0.5], "xyz": [-2.833008740519163, 4.906915076865904, 2.138567975], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.7572011549999998, 0.0, 0.5], "xyz": [5.666017481038326, 0.0, 2.138567975], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.24279884500000015, 0.24279884500000015, 0.5], "xyz": [0.9084128378976892, 1.573417189486628, 2.138567975], "properties": {}, "label": "Mg"}, {"species": [{"element": "Au", "occu": 1}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "properties": {}, "label": "Au"}, {"species": [{"element": "Au", "occu": 1}], "abc": [0.6666666666666666, 0.3333333333333333, 0.5], "xyz": [3.7414215784168516, 2.1601107554508436, 2.138567975], "properties": {}, "label": "Au"}, {"species": [{"element": "Au", "occu": 1}], "abc": [0.3333333333333333, 0.6666666666666666, 0.5], "xyz": [0.0, 4.320221510901687, 2.138567975], "properties": {}, "label": "Au"}]} | false | 189 | hexagonal | -33.411888 | -6.996106 | -0.669281 | 0 | true | -0.108141 | null | AVAILABLE | 0 | null | null | 3.727925 | false | true | None | AVAILABLE | AVAILABLE | true | FM | 24.133134 | 0.116347 | 8.044378 | 3 | 3 | AVAILABLE | null | null | null | null | null | null | null | null | null | [] | false | 14,486 |
mp-2226178 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[7.698260249248849, 0.0, 0.0], [0.0, 10.06934432, 0.0], [-3.261088165261309, 0.0, 4.718573939896738]], "pbc": [true, true, true], "a": 7.698260249248849, "b": 10.06934432, "c": 5.73582043372001, "alpha": 90.0, "beta": 124.64902232008156, "gamma": 90.0, "volume": 365.76702120856294}, "properties": {}, "sites": [{"species": [{"element": "Mg", "occu": 1}], "abc": [0.5, 0.44657756, 0.5], "xyz": [2.2185860419937704, 4.496743217225459, 2.359286969948369], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.0, 0.9465775599999999, 0.5], "xyz": [-1.6305440826306545, 9.531415377225459, 2.359286969948369], "properties": {}, "label": "Mg"}, {"species": [{"element": "Zn", "occu": 1}], "abc": [0.5, 0.7896795600000001, 0.5], "xyz": [2.2185860419937704, 7.9515553921061, 2.359286969948369], "properties": {}, "label": "Zn"}, {"species": [{"element": "Zn", "occu": 1}], "abc": [0.0, 0.28967956000000017, 0.5], "xyz": [-1.6305440826306545, 2.9168832321061013, 2.359286969948369], "properties": {}, "label": "Zn"}, {"species": [{"element": "Cu", "occu": 1}], "abc": [0.5, 0.49730999499999995, 0.0], "xyz": [3.8491301246244247, 5.007585573432478, 0.0], "properties": {}, "label": "Cu"}, {"species": [{"element": "Cu", "occu": 1}], "abc": [0.5, 0.1508202249999999, 0.5], "xyz": [2.2185860419937704, 1.518660775944871, 2.359286969948369], "properties": {}, "label": "Cu"}, {"species": [{"element": "Cu", "occu": 1}], "abc": [0.0, 0.997309995, 0.0], "xyz": [0.0, 10.042257733432479, 0.0], "properties": {}, "label": "Cu"}, {"species": [{"element": "Cu", "occu": 1}], "abc": [0.0, 0.6508202249999999, 0.5], "xyz": [-1.6305440826306545, 6.553332935944872, 2.359286969948369], "properties": {}, "label": "Cu"}, {"species": [{"element": "Sn", "occu": 1}], "abc": [0.5, 0.08118201499999997, 0.0], "xyz": [3.8491301246244247, 0.8174496616264045, 0.0], "properties": {}, "label": "Sn"}, {"species": [{"element": "Sn", "occu": 1}], "abc": [0.0, 0.581182015, 0.0], "xyz": [0.0, 5.8521218216264055, 0.0], "properties": {}, "label": "Sn"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.26945905000000003, 0.8863630499999999, 0.022402950000000144], "xyz": [2.001307898303417, 8.925094742975377, 0.10570997604681032], "properties": {}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.73054095, 0.8863630499999999, 0.9775970499999999], "xyz": [2.4358641856841228, 8.925094742975377, 4.612863963849928], "properties": {}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.18209589999999998, 0.13085227, 0.40644765000000005], "xyz": [0.07636000730792247, 1.3175965616836065, 1.9178532892222708], "properties": {}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.8179041, 0.13085227, 0.59355235], "xyz": [4.360812076679618, 1.3175965616836065, 2.8007206506744677], "properties": {}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.76945905, 0.38636304999999993, 0.022402950000000144], "xyz": [5.850438022927841, 3.8904225829753756, 0.10570997604681032], "properties": {}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.23054094999999997, 0.38636304999999993, 0.9775970499999999], "xyz": [-1.4132659389403015, 3.8904225829753756, 4.612863963849928], "properties": {}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.6820959, 0.63085227, 0.40644765000000005], "xyz": [3.9254901319323476, 6.352268721683607, 1.9178532892222708], "properties": {}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.3179041, 0.63085227, 0.59355235], "xyz": [0.5116819520551932, 6.352268721683607, 2.8007206506744677], "properties": {}, "label": "S"}]} | false | 5 | monoclinic | -3.949381 | -4.172937 | -0.656088 | 0.221868 | false | null | AVAILABLE | null | 0.2827 | 5.0043 | 4.7216 | 4.733571 | false | false | None | null | null | false | NM | 0 | 0 | 0 | 0 | 0 | null | null | null | null | null | null | null | null | null | null | [
"Zn2+",
"S2-",
"Sn2+",
"Cu+",
"Mg2+"
] | true | 16,444 |
mp-13218 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[4.961659281218255, 0.0, 0.0], [-2.4808296406091275, 4.296922982457847, 0.0], [0.0, 0.0, 16.04132309000066]], "pbc": [true, true, true], "a": 4.961659281218255, "b": 4.961659281218255, "c": 16.04132309000066, "alpha": 90.0, "beta": 90.0, "gamma": 120.00000000000001, "volume": 341.9988875612327}, "properties": {}, "sites": [{"species": [{"element": "Y", "occu": 1}], "abc": [0.3333333333333333, 0.6666666666666666, 0.75], "xyz": [0.0, 2.8646153216385644, 12.030992317500495], "properties": {}, "label": "Y"}, {"species": [{"element": "Y", "occu": 1}], "abc": [0.6666666666666667, 0.33333333333333337, 0.25], "xyz": [2.4808296406091275, 1.4323076608192824, 4.010330772500165], "properties": {}, "label": "Y"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.3333333333333333, 0.6666666666666666, 0.9678536799999999], "xyz": [0.0, 2.8646153216385644, 15.52565358472611], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.6666666666666667, 0.3333333333333333, 0.46785367999999994], "xyz": [2.480829640609128, 1.4323076608192822, 7.504992039725779], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.3333333333333333, 0.6666666666666667, 0.5321463200000001], "xyz": [-2.220446049250313e-16, 2.864615321638565, 8.53633105027488], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.6666666666666667, 0.33333333333333337, 0.03214632000000006], "xyz": [2.4808296406091275, 1.4323076608192824, 0.515669505274551], "properties": {}, "label": "Mg"}, {"species": [{"element": "Cu", "occu": 1}], "abc": [0.6666666666666666, 0.3333333333333333, 0.75], "xyz": [2.4808296406091275, 1.4323076608192822, 12.030992317500495], "properties": {}, "label": "Cu"}, {"species": [{"element": "Cu", "occu": 1}], "abc": [0.33333333333333337, 0.6666666666666667, 0.25], "xyz": [0.0, 2.864615321638565, 4.010330772500165], "properties": {}, "label": "Cu"}, {"species": [{"element": "Cu", "occu": 1}], "abc": [0.8322183400000001, 0.6644366800000001, 0.87671302], "xyz": [2.4808296406091275, 2.8550332406799908, 14.063636811030209], "properties": {}, "label": "Cu"}, {"species": [{"element": "Cu", "occu": 1}], "abc": [0.3355633199999999, 0.16778165999999994, 0.87671302], "xyz": [1.248713145835808, 0.7209448708889282, 14.063636811030209], "properties": {}, "label": "Cu"}, {"species": [{"element": "Cu", "occu": 1}], "abc": [0.0, 0.0, 0.25], "xyz": [0.0, 0.0, 4.010330772500165], "properties": {}, "label": "Cu"}, {"species": [{"element": "Cu", "occu": 1}], "abc": [0.0, 0.0, 0.75], "xyz": [0.0, 0.0, 12.030992317500495], "properties": {}, "label": "Cu"}, {"species": [{"element": "Cu", "occu": 1}], "abc": [0.0, 0.0, 0.5], "xyz": [0.0, 0.0, 8.02066154500033], "properties": {}, "label": "Cu"}, {"species": [{"element": "Cu", "occu": 1}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "properties": {}, "label": "Cu"}, {"species": [{"element": "Cu", "occu": 1}], "abc": [0.3355633199999999, 0.16778165999999994, 0.62328698], "xyz": [1.248713145835808, 0.7209448708889282, 9.99834782397078], "properties": {}, "label": "Cu"}, {"species": [{"element": "Cu", "occu": 1}], "abc": [0.16778165999999994, 0.3355633199999999, 0.12328698000000005], "xyz": [0.0, 1.4418897417778564, 1.9776862789704504], "properties": {}, "label": "Cu"}, {"species": [{"element": "Cu", "occu": 1}], "abc": [0.16778165999999994, 0.8322183400000001, 0.12328698000000005], "xyz": [-1.2321164947733192, 3.5759781115689186, 1.9776862789704504], "properties": {}, "label": "Cu"}, {"species": [{"element": "Cu", "occu": 1}], "abc": [0.8322183400000001, 0.16778165999999994, 0.62328698], "xyz": [3.7129461353824467, 0.7209448708889282, 9.99834782397078], "properties": {}, "label": "Cu"}, {"species": [{"element": "Cu", "occu": 1}], "abc": [0.8322183400000001, 0.6644366800000001, 0.62328698], "xyz": [2.4808296406091275, 2.8550332406799908, 9.99834782397078], "properties": {}, "label": "Cu"}, {"species": [{"element": "Cu", "occu": 1}], "abc": [0.6644366800000001, 0.8322183400000001, 0.37671301999999995], "xyz": [1.2321164947733196, 3.5759781115689186, 6.042975266029879], "properties": {}, "label": "Cu"}, {"species": [{"element": "Cu", "occu": 1}], "abc": [0.16778165999999994, 0.3355633199999999, 0.37671301999999995], "xyz": [0.0, 1.4418897417778564, 6.042975266029879], "properties": {}, "label": "Cu"}, {"species": [{"element": "Cu", "occu": 1}], "abc": [0.6644366800000001, 0.8322183400000001, 0.12328698000000005], "xyz": [1.2321164947733196, 3.5759781115689186, 1.9776862789704504], "properties": {}, "label": "Cu"}, {"species": [{"element": "Cu", "occu": 1}], "abc": [0.16778165999999994, 0.8322183400000001, 0.37671301999999995], "xyz": [-1.2321164947733192, 3.5759781115689186, 6.042975266029879], "properties": {}, "label": "Cu"}, {"species": [{"element": "Cu", "occu": 1}], "abc": [0.8322183400000001, 0.16778165999999994, 0.87671302], "xyz": [3.7129461353824467, 0.7209448708889282, 14.063636811030209], "properties": {}, "label": "Cu"}]} | false | 194 | hexagonal | -10.686092 | -4.054017 | -0.165443 | 0 | true | -0.007581 | null | AVAILABLE | 0 | null | null | 5.77089 | false | true | None | AVAILABLE | AVAILABLE | false | NM | 0.000004 | 0 | 0.000002 | 0 | 0 | null | null | null | null | null | null | null | null | null | null | [] | false | 21,487 |
mp-22637 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[6.87755498, 0.0, 0.0], [0.0, 3.52356062, 0.0], [0.0, 0.0, 8.31486213]], "pbc": [true, true, true], "a": 6.87755498, "b": 3.52356062, "c": 8.31486213, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 201.49806084032008}, "properties": {}, "sites": [{"species": [{"element": "Hf", "occu": 1}], "abc": [0.03321834999999984, 0.25, 0.66751819], "xyz": [0.22846102846988192, 0.880890155, 5.550321719117145], "properties": {}, "label": "Hf"}, {"species": [{"element": "Hf", "occu": 1}], "abc": [0.5332183499999998, 0.25, 0.83248181], "xyz": [3.667238518469882, 0.880890155, 6.921971475882855], "properties": {}, "label": "Hf"}, {"species": [{"element": "Hf", "occu": 1}], "abc": [0.46678165000000016, 0.75, 0.16751819], "xyz": [3.2103164615301183, 2.642670465, 1.3928906541171449], "properties": {}, "label": "Hf"}, {"species": [{"element": "Hf", "occu": 1}], "abc": [0.9667816500000002, 0.75, 0.33248181], "xyz": [6.649093951530118, 2.642670465, 2.764540410882855], "properties": {}, "label": "Hf"}, {"species": [{"element": "Nb", "occu": 1}], "abc": [0.85816966, 0.75, 0.94032918], "xyz": [5.902109018817907, 2.642670465, 7.818707488515953], "properties": {}, "label": "Nb"}, {"species": [{"element": "Nb", "occu": 1}], "abc": [0.64183034, 0.25, 0.44032918], "xyz": [4.414223451182094, 0.880890155, 3.6612764235159534], "properties": {}, "label": "Nb"}, {"species": [{"element": "Nb", "occu": 1}], "abc": [0.35816965999999995, 0.75, 0.55967082], "xyz": [2.4633315288179065, 2.642670465, 4.653585706484047], "properties": {}, "label": "Nb"}, {"species": [{"element": "Nb", "occu": 1}], "abc": [0.14183034000000005, 0.25, 0.05967082000000001], "xyz": [0.9754459611820936, 0.880890155, 0.4961546414840467], "properties": {}, "label": "Nb"}, {"species": [{"element": "P", "occu": 1}], "abc": [0.26201976000000005, 0.25, 0.35509327], "xyz": [1.8020553052464052, 0.880890155, 2.952551583340865], "properties": {}, "label": "P"}, {"species": [{"element": "P", "occu": 1}], "abc": [0.76201976, 0.25, 0.14490672999999998], "xyz": [5.240832795246405, 0.880890155, 1.2048794816591348], "properties": {}, "label": "P"}, {"species": [{"element": "P", "occu": 1}], "abc": [0.73798024, 0.75, 0.64490673], "xyz": [5.075499674753595, 2.642670465, 5.362310546659135], "properties": {}, "label": "P"}, {"species": [{"element": "P", "occu": 1}], "abc": [0.23798023999999995, 0.75, 0.85509327], "xyz": [1.6367221847535949, 2.642670465, 7.109982648340865], "properties": {}, "label": "P"}]} | false | 62 | orthorhombic | -27.400535 | -9.515929 | -1.024607 | 0 | true | -0.100737 | null | AVAILABLE | 0 | null | null | 7.213532 | false | true | None | AVAILABLE | AVAILABLE | false | NM | 0.000001 | 0 | 0 | 0 | 0 | null | AVAILABLE | AVAILABLE | 0.392 | 0.265 | null | null | null | null | null | [
"Hf2+",
"P3-",
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mp-1209754 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[6.079022023121648, 0.0, 0.0], [2.221155035907624, 5.768538843384537, 0.0], [0.16432469695545587, -0.027566988094736584, 13.176514781356861]], "pbc": [true, true, true], "a": 6.079022023121648, "b": 6.181389009047563, "c": 13.17756822513843, "alpha": 89.85512133958753, "beta": 89.2855012797125, "gamma": 68.9409797948339, "volume": 462.06182773040393}, "properties": {}, "sites": [{"species": [{"element": "Rb", "occu": 1}], "abc": [0.723228, 0.43621699999999997, 0.403545], "xyz": [5.431736935869628, 2.5052101884339817, 5.317316657442654], "properties": {}, "label": "Rb"}, {"species": [{"element": "Rb", "occu": 1}], "abc": [0.7765219999999999, 0.45718899999999996, 0.891431], "xyz": [5.882466118081738, 2.612738437503854, 11.745953748059728], "properties": {}, "label": "Rb"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.08581099999999997, 0.06577699999999975, 0.658134], 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null | -0.041392 | false | true | None | null | null | true | FM | 8.000847 | 0.017316 | 4.000424 | 11 | 18 | AVAILABLE | null | null | null | null | null | null | null | null | null | [] | true | 9,030 |
mp-1096615 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[9.242932, 0.0, 0.0], [0.0, 11.027682, 0.0], [0.0, 0.0, 15.437646]], "pbc": [true, true, true], "a": 9.242932, "b": 11.027682, "c": 15.437646, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 1573.5301544032127}, "properties": {}, "sites": [{"species": [{"element": "Ta", "occu": 1}], "abc": [0.255263, 0.0, 0.0], "xyz": [2.359378551116, 0.0, 0.0], "properties": {}, "label": "Ta"}, {"species": [{"element": "Ta", "occu": 1}], "abc": [0.744737, 0.0, 0.0], "xyz": [6.883553448883999, 0.0, 0.0], "properties": {}, "label": "Ta"}, {"species": [{"element": "Ta", "occu": 1}], "abc": [0.755263, 0.5, 0.5], "xyz": [6.980844551116, 5.513841, 7.718823], "properties": {}, "label": "Ta"}, {"species": [{"element": "Ta", "occu": 1}], "abc": [0.24473699999999998, 0.5, 0.5], "xyz": [2.262087448884, 5.513841, 7.718823], "properties": {}, "label": "Ta"}, {"species": [{"element": "V", "occu": 1}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "properties": {}, "label": "V"}, {"species": [{"element": "V", "occu": 1}], "abc": [0.5, 0.5, 0.5], "xyz": [4.621466, 5.513841, 7.718823], "properties": {}, "label": "V"}, {"species": [{"element": "Mo", "occu": 1}], "abc": [0.5, 0.0, 0.0], "xyz": [4.621466, 0.0, 0.0], "properties": {}, "label": "Mo"}, {"species": [{"element": "Mo", "occu": 1}], "abc": [0.0, 0.5, 0.5], "xyz": [0.0, 5.513841, 7.718823], "properties": {}, "label": "Mo"}]} | false | 71 | orthorhombic | -6.289838 | -29.715877 | 4.620428 | 4.71413 | false | null | AVAILABLE | null | 0 | -3.1072 | -3.0812 | -3.092529 | false | true | None | null | AVAILABLE | true | FiM | 3.063024 | 0.003893 | 3.063024 | 4 | 3 | AVAILABLE | null | null | null | null | null | null | null | null | null | [] | true | 521 |
mp-555410 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[3.80800434854598, 0.0, 0.0], [-1.90400217427299, 3.2978285035624304, 0.0], [0.0, 0.0, 37.372862865333566]], "pbc": [true, true, true], "a": 3.80800434854598, "b": 3.80800434854598, "c": 37.372862865333566, "alpha": 90.0, "beta": 90.0, "gamma": 120.00000000000001, "volume": 469.3338414792536}, "properties": {}, "sites": [{"species": [{"element": "Zn", "occu": 1}], "abc": [0.3333333333333333, 0.6666666666666666, 0.2500166166666668], "xyz": [0.0, 2.198552335708287, 9.343836728738008], "properties": {}, "label": "Zn"}, {"species": [{"element": "Zn", "occu": 1}], "abc": [0.6666666666666666, 0.3333333333333333, 0.3332812333333335], "xyz": [1.9040021742729898, 1.0992761678541434, 12.455673828955911], "properties": {}, "label": "Zn"}, {"species": [{"element": "Zn", "occu": 1}], "abc": [0.3333333333333333, 0.6666666666666666, 0.0832764366666668], "xyz": [0.0, 2.198552335708287, 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"properties": {}, "label": "S"}]} | false | 160 | trigonal | -9.433891 | -9.433891 | -0.96109 | 0.001127 | false | null | AVAILABLE | null | 2.064 | 3.9728 | 1.9088 | 2.00239 | true | false | None | AVAILABLE | AVAILABLE | false | NM | 0 | 0 | 0 | 0 | 0 | null | null | null | null | null | 9.1953 | 3.304163 | 5.891138 | 2.427167 | 0.129304 | [
"S2-",
"Zn2+"
] | true | 15,128 |
mp-768163 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[5.630306, 0.0, 0.0], [0.7738379999999995, 8.650285, 0.0], [0.7009439999999991, 1.382526, 8.625807999999997]], "pbc": [true, true, true], "a": 5.630306, "b": 8.684829061729943, "c": 8.763975369926364, "alpha": 80.5463335869516, "beta": 85.41257566575048, "gamma": 84.88803643731015, "volume": 420.1092096396782}, "properties": {}, "sites": [{"species": [{"element": "Li", "occu": 1}], "abc": [0.514372, 0.178361, 0.93661], "xyz": [3.6906054371899994, 2.837761159745, 8.079018030879999], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.08318700000000001, 0.739626, 0.814875], "xyz": [1.6119007118099988, 7.52456156766, 7.028955293999998], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.653595, 0.725261, 0.674006], "xyz": [4.713614833452, 7.205545168541001, 5.813846346847998], "properties": {}, "label": 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null | null | null | null | null | null | null | null | [
"Li+",
"Sb-",
"Sb2-",
"S2-"
] | true | 12,920 |
mp-2218179 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[6.187255843500575, 0.0, 0.0], [0.0, 9.23026, 0.0], [-0.6781262386276511, 0.0, 5.494136988410256]], "pbc": [true, true, true], "a": 6.187255843500575, "b": 9.23026, "c": 5.535828433300025, "alpha": 90.0, "beta": 97.03627383768475, "gamma": 90.0, "volume": 313.77005419581735}, "properties": {}, "sites": [{"species": [{"element": "Mg", "occu": 1}], "abc": [0.07804500000000003, 0.0, 0.892978], "xyz": [-0.12266743001124009, 0.0, 4.906143459636614], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.578045, 0.5, 0.892978], "xyz": [2.9709604917390475, 4.61513, 4.906143459636614], "properties": {}, "label": "Mg"}, {"species": [{"element": "Sc", "occu": 1}], "abc": [0.512613, 0.178541, 0.006789], "xyz": [3.1670639806703167, 1.6479798506599999, 0.03729969601431723], "properties": {}, "label": "Sc"}, {"species": [{"element": "Sc", "occu": 1}], "abc": 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None | null | null | true | FM | 1.996938 | 0.012729 | 1.996938 | 2 | 2 | AVAILABLE | null | null | null | null | null | null | null | null | null | [
"Mg2+",
"O2-",
"Ti3+",
"Sc3+"
] | true | 7,573 |
mp-695966 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[7.940678, 0.0, 0.0], [2.336079, 9.2271, 0.0], [0.31269099999999966, 3.8572050000000004, 8.866934]], "pbc": [true, true, true], "a": 7.940678, "b": 9.518226699561268, "c": 9.674622712739863, "alpha": 66.76950217738616, "beta": 88.14783523495085, "gamma": 75.79262514515214, "volume": 649.6751997953064}, "properties": {}, "sites": [{"species": [{"element": "Cu", "occu": 1}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "properties": {}, "label": "Cu"}, {"species": [{"element": "Cu", "occu": 1}], "abc": [0.5, 0.5, 0.5], "xyz": [5.2947239999999995, 6.5421525, 4.433467], "properties": {}, "label": "Cu"}, {"species": [{"element": "P", "occu": 1}], "abc": [0.02738800000000008, 0.445607, 0.23301299999999997], "xyz": [1.3313135120000006, 5.010439258365, 2.066110892142], "properties": {}, "label": "P"}, {"species": [{"element": "P", "occu": 1}], "abc": [0.9726119999999999, 0.554393, 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"H+",
"Cu2+",
"P5+",
"O2-",
"N3-"
] | false | 10,082 |
mp-11144 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[8.31319, 0.0, 0.0], [0.0, 8.31319, 0.0], [0.0, 0.0, 11.96278]], "pbc": [true, true, true], "a": 8.31319, "b": 8.31319, "c": 11.96278, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 826.7372939699297}, "properties": {}, "sites": [{"species": [{"element": "Sr", "occu": 1}], "abc": [0.0, 0.0, 0.25], "xyz": [0.0, 0.0, 2.990695], "properties": {}, "label": "Sr"}, {"species": [{"element": "Sr", "occu": 1}], "abc": [0.5, 0.5, 0.25], "xyz": [4.156595, 4.156595, 2.990695], "properties": {}, "label": "Sr"}, {"species": [{"element": "Sr", "occu": 1}], "abc": [0.5, 0.5, 0.75], "xyz": [4.156595, 4.156595, 8.972085], "properties": {}, "label": "Sr"}, {"species": [{"element": "Sr", "occu": 1}], "abc": [0.0, 0.0, 0.75], "xyz": [0.0, 0.0, 8.972085], "properties": {}, "label": "Sr"}, {"species": [{"element": "Cu", "occu": 1}], "abc": [0.3823375, 0.8823375, 0.17835750000000006], "xyz": 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mp-762644 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[5.41316223558322, 0.0, 0.0], [-2.70658111779161, 4.687936010821633, 0.0], [0.0, 0.0, 12.117418500000515]], "pbc": [true, true, true], "a": 5.41316223558322, "b": 5.41316223558322, "c": 12.117418500000515, "alpha": 90.0, "beta": 90.0, "gamma": 120.00000000000001, "volume": 307.49837551559716}, "properties": {}, "sites": [{"species": [{"element": "Li", "occu": 1}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.0, 0.0, 0.3333333333333333], "xyz": [0.0, 0.0, 4.0391395000001715], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.0, 0.0, 0.6666666666666666], "xyz": [0.0, 0.0, 8.078279000000343], "properties": {}, "label": "Li"}, {"species": [{"element": "Fe", "occu": 1}], "abc": [0.0, 0.5, 0.8333333333333333], "xyz": [-1.353290558895805, 2.3439680054108165, 10.097848750000427], "properties": {}, "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1}], "abc": [0.5, 0.5, 0.16666666666666652], "xyz": [1.353290558895805, 2.3439680054108165, 2.019569750000084], "properties": {}, "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1}], "abc": [0.5, 0.0, 0.5], "xyz": [2.70658111779161, 0.0, 6.058709250000257], "properties": {}, "label": "Fe"}, {"species": [{"element": "Si", "occu": 1}], "abc": [0.0, 0.5, 0.3333333333333333], "xyz": [-1.353290558895805, 2.3439680054108165, 4.0391395000001715], "properties": {}, "label": "Si"}, {"species": [{"element": "Si", "occu": 1}], "abc": [0.5, 0.5, 0.6666666666666666], "xyz": [1.353290558895805, 2.3439680054108165, 8.078279000000343], "properties": {}, "label": "Si"}, {"species": [{"element": "Si", "occu": 1}], "abc": [0.5, 0.0, 0.0], "xyz": [2.70658111779161, 0.0, 0.0], "properties": {}, "label": "Si"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.18508000000000005, 0.7882160000000001, 0.407785], "xyz": [-1.1315024757794894, 3.695106170705785, 4.94130150302271], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.21178399999999986, 0.81492, 0.9255483333333333], "xyz": [-1.0592259336099827, 3.820292813938765, 11.215256496977975], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.18508000000000005, 0.3968639999999999, 0.2588816666666666], "xyz": [-0.07227654216950641, 1.8604730369987161, 3.1369774969776327], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.21178399999999986, 0.3968639999999999, 0.7411183333333333], "xyz": [0.07227654216950685, 1.8604730369987161, 8.98044100302288], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.6031360000000001, 0.81492, 0.07445166666666658], "xyz": [1.0592259336099832, 3.820292813938765, 0.9021620030225372], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.6031360000000001, 0.7882160000000001, 0.5922149999999999], "xyz": [1.1315024757794898, 3.695106170705785, 7.176116996977804], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.3968639999999999, 0.21178399999999986, 0.5922149999999999], "xyz": [1.5750786420121203, 0.9928298401158481, 7.176116996977804], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.3968639999999999, 0.18508000000000005, 0.07445166666666658], "xyz": [1.647355184181627, 0.8676431968828681, 0.9021620030225372], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.7882160000000001, 0.6031360000000001, 0.7411183333333333], "xyz": [2.634304575622103, 2.827462973822917, 8.98044100302288], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.81492, 0.6031360000000001, 0.2588816666666666], "xyz": [2.7788576599611163, 2.827462973822917, 3.1369774969776327], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.7882160000000001, 0.18508000000000005, 0.9255483333333333], "xyz": [3.765807051401593, 0.8676431968828681, 11.215256496977975], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.81492, 0.21178399999999986, 0.407785], "xyz": [3.8380835935710995, 0.9928298401158481, 4.94130150302271], "properties": {}, "label": "O"}]} | false | 181 | hexagonal | -6.880467 | -7.595324 | -2.507708 | 0.03831 | false | null | AVAILABLE | null | 2.6683 | 2.5171 | -0.1512 | -0.284628 | false | false | None | AVAILABLE | AVAILABLE | true | FiM | 0 | 0 | 0 | 6 | 1 | AVAILABLE | null | null | null | null | 6.12594 | 3.180289 | 2.945651 | 1.71629 | 0.10808 | [
"Li+",
"Fe3+",
"Si4+",
"O2-"
] | true | 24,945 |
mp-1196619 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[12.50694902000003, 0.0, 0.0], [0.0, 12.50694902000003, 0.0], [0.0, 0.0, 24.11982438]], "pbc": [true, true, true], "a": 12.50694902000003, "b": 12.50694902000003, "c": 24.11982438, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 3772.913952644626}, "properties": {}, "sites": [{"species": [{"element": "Ir", "occu": 1}], "abc": [0.13836671500000003, 0.6093342300000001, 0.01601714749999998], "xyz": [1.7305454505698739, 7.620912150750974, 0.3863307847685556], "properties": {}, "label": "Ir"}, {"species": [{"element": "Ir", "occu": 1}], "abc": [0.8616332849999999, 0.3906657699999999, 0.01601714749999998], "xyz": [10.776403569430157, 4.886036869249057, 0.3863307847685556], "properties": {}, "label": "Ir"}, {"species": [{"element": "Ir", "occu": 1}], "abc": [0.6093342300000001, 0.36163328499999997, 0.2660171475], "xyz": [7.620912150750974, 4.522929059430141, 6.416286879768556], 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"Ir5+",
"Cl-",
"Se0.44444444-"
] | false | 1,678 |
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mp-8936 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[4.285327419140474, 0.0, 0.0], [0.0, 4.285327419140474, 0.0], [0.0, 0.0, 10.99069213]], "pbc": [true, true, true], "a": 4.285327419140474, "b": 4.285327419140474, "c": 10.99069213, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 201.83341196755413}, "properties": {}, "sites": [{"species": [{"element": "Sn", "occu": 1}], "abc": [0.5, 0.0, 0.3722291099999999], "xyz": [2.142663709570237, 0.0, 4.091055549833903], "properties": {}, "label": "Sn"}, {"species": [{"element": "Sn", "occu": 1}], "abc": [0.0, 0.5, 0.6277708900000001], "xyz": [0.0, 2.142663709570237, 6.899636580166097], "properties": {}, "label": "Sn"}, {"species": [{"element": "Se", "occu": 1}], "abc": [0.5, 0.0, 0.61603949], "xyz": [2.142663709570237, 0.0, 6.770700374512214], "properties": {}, "label": "Se"}, {"species": [{"element": "Se", "occu": 1}], "abc": [0.0, 0.5, 0.38396051], "xyz": [0.0, 2.142663709570237, 4.2199917554877855], "properties": {}, "label": "Se"}]} | false | 129 | tetragonal | -19.894779 | -19.894779 | -0.365907 | 0.087639 | false | null | AVAILABLE | AVAILABLE | 0.8559 | 1.1977 | 0.3418 | 0.464087 | true | false | None | AVAILABLE | AVAILABLE | false | NM | 0 | 0 | 0 | 0 | 0 | null | AVAILABLE | AVAILABLE | 3.302 | 0.123 | null | null | null | null | null | [
"Sn2+",
"Se2-"
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0.021256 | false | null | AVAILABLE | AVAILABLE | 0.3132 | 4.09 | 3.7768 | 3.784333 | false | false | None | AVAILABLE | AVAILABLE | false | NM | 0.001666 | 0.000002 | 0.001666 | 0 | 0 | null | null | null | null | null | null | null | null | null | null | [
"Sr2+",
"Sb2-",
"Cd2+",
"Sb3-"
] | false | 10,315 |
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| true | None | null | null | true | FiM | 35.195122 | 0.023279 | 11.731707 | 27 | 48 | AVAILABLE | null | null | null | null | null | null | null | null | null | [
"Ru4+",
"O2-",
"Sr2+",
"Ru5+"
] | true | 3,011 |
mp-8179 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[4.635868, 0.0, 0.0], [0.0, 4.635868, 0.0], [0.0, 0.0, 9.304674]], "pbc": [true, true, true], "a": 4.635868, "b": 4.635868, "c": 9.304674, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 199.9692808607014}, "properties": {}, "sites": [{"species": [{"element": "Li", "occu": 1}], "abc": [0.5, 0.5, 0.0], "xyz": [2.317934, 2.317934, 0.0], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.5, 0.0, 0.25], "xyz": [2.317934, 0.0, 2.3261685], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.0, 0.0, 0.5], "xyz": [0.0, 0.0, 4.652337], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.0, 0.5, 0.75], "xyz": [0.0, 2.317934, 6.978505500000001], "properties": {}, "label": "Li"}, {"species": [{"element": "Tl", "occu": 1}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "properties": {}, "label": "Tl"}, {"species": [{"element": "Tl", "occu": 1}], "abc": [0.0, 0.5, 0.25], "xyz": [0.0, 2.317934, 2.3261685], "properties": {}, "label": "Tl"}, {"species": [{"element": "Tl", "occu": 1}], "abc": [0.5, 0.5, 0.5], "xyz": [2.317934, 2.317934, 4.652337], "properties": {}, "label": "Tl"}, {"species": [{"element": "Tl", "occu": 1}], "abc": [0.5, 0.0, 0.75], "xyz": [2.317934, 0.0, 6.978505500000001], "properties": {}, "label": "Tl"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.0, 0.0, 0.24343699999999993], "xyz": [0.0, 0.0, 2.2651019245379995], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.5, 0.5, 0.2565630000000001], "xyz": [2.317934, 2.317934, 2.387235075462001], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.0, 0.5, 0.4934369999999999], "xyz": [0.0, 2.317934, 4.591270424537999], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.0, 0.5, 0.006563000000000069], "xyz": [0.0, 2.317934, 0.061066575462000644], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.5, 0.5, 0.7434369999999999], "xyz": [2.317934, 2.317934, 6.917438924538], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.0, 0.0, 0.7565630000000001], "xyz": [0.0, 0.0, 7.039572075462001], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.5, 0.0, 0.9934369999999999], "xyz": [2.317934, 0.0, 9.243607424538], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.5, 0.0, 0.5065630000000001], "xyz": [2.317934, 0.0, 4.713403575462001], "properties": {}, "label": "O"}]} | false | 141 | tetragonal | -4.659626 | -5.003126 | -1.456895 | 0.023439 | false | null | AVAILABLE | AVAILABLE | 0.402 | 3.8569 | 3.4549 | 3.562415 | false | false | None | AVAILABLE | AVAILABLE | false | NM | 0.000007 | 0 | 0.000003 | 0 | 0 | null | null | null | null | null | null | null | null | null | null | [
"Li+",
"Tl3+",
"O2-"
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"O2-",
"Si4+"
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| 12 | 12 | AVAILABLE | null | null | null | null | null | null | null | null | null | [
"O2-",
"Mn2+",
"Mn3+",
"Li+",
"B3+"
] | true | 15,226 |
mp-1209126 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[6.739984, 0.0, 0.0], [0.0, 13.166581, 0.0], [0.0, 0.0, 6.987478]], "pbc": [true, true, true], "a": 6.739984, "b": 13.166581, "c": 6.987478, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 620.0865827709982}, "properties": {}, "sites": [{"species": [{"element": "Sc", "occu": 1}], "abc": [0.158408, 0.25, 0.505774], "xyz": [1.067667385472, 3.29164525, 3.5340846979719998], "properties": {}, "label": "Sc"}, {"species": [{"element": "Sc", "occu": 1}], "abc": [0.841592, 0.75, 0.49422600000000005], "xyz": [5.6723166145279995, 9.87493575, 3.4533933020280005], "properties": {}, "label": "Sc"}, {"species": [{"element": "Sc", "occu": 1}], "abc": [0.341592, 0.75, 0.005773999999999946], "xyz": [2.302324614528, 9.87493575, 0.040345697971999626], "properties": {}, "label": "Sc"}, {"species": [{"element": "Sc", "occu": 1}], "abc": [0.658408, 0.25, 0.994226], "xyz": [4.437659385472, 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| AVAILABLE | null | 0 | null | null | 6.516909 | false | true | None | null | null | false | NM | 0.001244 | 0.000002 | 0.000311 | 0 | 0 | null | null | null | null | null | null | null | null | null | null | [
"Sc3+",
"Sc2+",
"Nb4+",
"Si4-"
] | true | 3,545 |
mp-1522722 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[8.0393629, 0.0, 0.0], [0.0, 8.0393629, 0.0], [0.0, 0.0, 8.0393629]], "pbc": [true, true, true], "a": 8.0393629, "b": 8.0393629, "c": 8.0393629, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 519.5949242998829}, "properties": {}, "sites": [{"species": [{"element": "Ca", "occu": 1}], "abc": [0.25, 0.25, 0.75], "xyz": [2.009840725, 2.009840725, 6.029522175], "properties": {}, "label": "Ca"}, {"species": [{"element": "Ca", "occu": 1}], "abc": [0.25, 0.75, 0.25], "xyz": [2.009840725, 6.029522175, 2.009840725], "properties": {}, "label": "Ca"}, {"species": [{"element": "Ca", "occu": 1}], "abc": [0.75, 0.25, 0.25], "xyz": [6.029522175, 2.009840725, 2.009840725], "properties": {}, "label": "Ca"}, {"species": [{"element": "Ca", "occu": 1}], "abc": [0.75, 0.75, 0.75], "xyz": [6.029522175, 6.029522175, 6.029522175], "properties": {}, "label": "Ca"}, {"species": [{"element": "Hf", 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mp-1186293 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[6.336748897607478, 0.0, 0.0], [-3.168374448803739, 5.487785522731112, 0.0], [0.0, 0.0, 17.11327176697993]], "pbc": [true, true, true], "a": 6.336748897607478, "b": 6.336748897607477, "c": 17.11327176697993, "alpha": 90.0, "beta": 90.0, "gamma": 120.00000000000001, "volume": 595.1092144967046}, "properties": {}, "sites": [{"species": [{"element": "Nd", "occu": 1}], "abc": [0.37885181999999995, 0.37885181999999995, 0.0], "xyz": [1.2003444263707932, 2.079057533056333, 0.0], "properties": {}, "label": "Nd"}, {"species": [{"element": "Nd", "occu": 1}], "abc": [0.62114818, 0.0, 0.0], "xyz": [3.936060044865892, 0.0, 0.0], "properties": {}, "label": "Nd"}, {"species": [{"element": "Nd", "occu": 1}], "abc": [0.0, 0.62114818, 0.0], "xyz": [-1.968030022432946, 3.4087279896747793, 0.0], "properties": {}, "label": "Nd"}, {"species": [{"element": "Nd", "occu": 1}], "abc": [0.0, 0.0, 0.15502895999999988], "xyz": [0.0, 0.0, 2.6530527242322592], "properties": {}, "label": "Nd"}, {"species": [{"element": "Nd", "occu": 1}], "abc": [0.6666666666666666, 0.3333333333333333, 0.17830437333333343], "xyz": [3.1683744488037386, 1.8292618409103707, 3.0513711980943845], "properties": {}, "label": "Nd"}, {"species": [{"element": "Nd", "occu": 1}], "abc": [0.04551848666666647, 0.7121851533333332, 0.3333333333333333], "xyz": [-1.9680300224329466, 3.9083193739667035, 5.704423922326644], "properties": {}, "label": "Nd"}, {"species": [{"element": "Nd", "occu": 1}], "abc": [0.28781484666666657, 0.3333333333333333, 0.3333333333333333], "xyz": [0.7676855960621518, 1.8292618409103707, 5.704423922326644], "properties": {}, "label": "Nd"}, {"species": [{"element": "Nd", "occu": 1}], "abc": [0.6666666666666666, 0.9544815133333333, 0.3333333333333333], "xyz": [1.2003444263707927, 5.23798983058515, 5.704423922326644], "properties": {}, "label": "Nd"}, {"species": [{"element": "Nd", "occu": 1}], "abc": [0.6666666666666666, 0.3333333333333333, 0.4883622933333332], "xyz": [3.1683744488037386, 1.8292618409103707, 8.357476646558903], "properties": {}, "label": "Nd"}, {"species": [{"element": "Nd", "occu": 1}], "abc": [0.33333333333333326, 0.6666666666666666, 0.5116377066666667], "xyz": [0.0, 3.6585236818207414, 8.755795120421027], "properties": {}, "label": "Nd"}, {"species": [{"element": "Nd", "occu": 1}], "abc": [0.7121851533333332, 0.04551848666666647, 0.6666666666666666], "xyz": [4.368718875174532, 0.24979569214596142, 11.408847844653287], "properties": {}, "label": "Nd"}, {"species": [{"element": "Nd", "occu": 1}], "abc": [0.9544815133333333, 0.6666666666666666, 0.6666666666666666], "xyz": [3.936060044865892, 3.6585236818207414, 11.408847844653287], "properties": {}, "label": "Nd"}, {"species": [{"element": "Nd", "occu": 1}], "abc": [0.3333333333333333, 0.28781484666666657, 0.6666666666666666], "xyz": [1.2003444263707934, 1.5794661487644077, 11.408847844653287], "properties": {}, "label": "Nd"}, {"species": [{"element": "Nd", "occu": 1}], "abc": [0.3333333333333333, 0.6666666666666666, 0.8216956266666665], "xyz": [0.0, 3.6585236818207414, 14.061900568885546], "properties": {}, "label": "Nd"}, {"species": [{"element": "Nd", "occu": 1}], "abc": [0.0, 0.0, 0.8449710400000001], "xyz": [0.0, 0.0, 14.460219042747672], "properties": {}, "label": "Nd"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.3333333333333333, 0.6666666666666666, 0.16666666666666666], "xyz": [0.0, 3.6585236818207414, 2.852211961163322], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.0, 0.0, 0.5], "xyz": [0.0, 0.0, 8.556635883489966], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.6666666666666666, 0.33333333333333326, 0.8333333333333333], "xyz": [3.1683744488037386, 1.8292618409103705, 14.261059805816608], "properties": {}, "label": "Mg"}]} | false | 155 | trigonal | -25.222643 | -4.232326 | 0.012875 | 0.044137 | false | null | AVAILABLE | null | 0 | null | null | 3.248889 | false | true | None | null | null | false | NM | 0 | 0 | 0 | 0 | 0 | null | null | null | null | null | null | null | null | null | null | [] | true | 699 |
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"O2-",
"Cl5+",
"Mg2+",
"C3+"
] | true | 11,602 |
mp-1518459 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[8.18278906, 0.0, 0.0], [0.0, 8.18278906, 0.0], [0.0, 0.0, 8.18278906]], "pbc": [true, true, true], "a": 8.18278906, "b": 8.18278906, "c": 8.18278906, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 547.903491009846}, "properties": {}, "sites": [{"species": [{"element": "Na", "occu": 1}], "abc": [0.25, 0.25, 0.75], "xyz": [2.045697265, 2.045697265, 6.137091795], "properties": {}, "label": "Na"}, {"species": [{"element": "Na", "occu": 1}], "abc": [0.25, 0.75, 0.25], "xyz": [2.045697265, 6.137091795, 2.045697265], "properties": {}, "label": "Na"}, {"species": [{"element": "Na", "occu": 1}], "abc": [0.75, 0.25, 0.25], "xyz": [6.137091795, 2.045697265, 2.045697265], "properties": {}, "label": "Na"}, {"species": [{"element": "Na", "occu": 1}], "abc": [0.75, 0.75, 0.75], "xyz": [6.137091795, 6.137091795, 6.137091795], "properties": {}, "label": "Na"}, {"species": [{"element": 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"Se6+",
"Eu3+",
"O2-",
"Sr2+",
"Na+"
] | true | 6,078 |
mp-29592 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[6.998466733283951, 0.0, 0.0], [-0.8398645464088762, 9.084762639551824, 0.0], [-0.9768034996908085, -2.013383577311861, 9.279551379269352]], "pbc": [true, true, true], "a": 6.998466733283951, "b": 9.123501776911715, "c": 9.545571345231098, "alpha": 101.57249646547734, "beta": 95.8733893829148, "gamma": 95.28184452382254, "volume": 589.9883935247404}, "properties": {}, "sites": [{"species": [{"element": "Re", "occu": 1}], "abc": [0.61173659, 0.6319101100000001, 0.66960635], "xyz": [3.0964254506460422, 4.392578930529346, 6.213646528710016], "properties": {}, "label": "Re"}, {"species": [{"element": "Re", "occu": 1}], "abc": [0.38826341, 0.3680898899999999, 0.33039365], "xyz": [2.0853732365382243, 2.678800131710617, 3.065904850559335], "properties": {}, "label": "Re"}, {"species": [{"element": "P", "occu": 1}], "abc": [0.052780359999999985, 0.18891626000000009, 0.77861787], "xyz": 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| 1.9065 | 1.7083 | 1.807285 | false | false | None | AVAILABLE | AVAILABLE | true | FM | 6 | 0.01017 | 3 | 2 | 1 | AVAILABLE | null | null | null | null | null | null | null | null | null | [
"Cl-",
"P5+",
"Re4+"
] | false | 22,634 |