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216
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119
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155k
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mp-631528 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[6.494954, 0.0, 0.0], [0.0, 6.494954, 0.0], [0.0, 0.0, 6.494954]], "pbc": [true, true, true], "a": 6.494954, "b": 6.494954, "c": 6.494954, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 273.98591588278015}, "properties": {}, "sites": [{"species": [{"element": "Zn", "occu": 1}], "abc": [0.25, 0.25, 0.25], "xyz": [1.6237385, 1.6237385, 1.6237385], "properties": {}, "label": "Zn"}, {"species": [{"element": "Zn", "occu": 1}], "abc": [0.25, 0.75, 0.75], "xyz": [1.6237385, 4.8712155, 4.8712155], "properties": {}, "label": "Zn"}, {"species": [{"element": "Zn", "occu": 1}], "abc": [0.75, 0.25, 0.75], "xyz": [4.8712155, 1.6237385, 4.8712155], "properties": {}, "label": "Zn"}, {"species": [{"element": "Zn", "occu": 1}], "abc": [0.75, 0.75, 0.25], "xyz": [4.8712155, 4.8712155, 1.6237385], "properties": {}, "label": "Zn"}, {"species": [{"element": "B", "occu": 1}], "abc": [0.5, 0.0, 0.0], "xyz": [3.247477, 0.0, 0.0], "properties": {}, "label": "B"}, {"species": [{"element": "B", "occu": 1}], "abc": [0.5, 0.5, 0.5], "xyz": [3.247477, 3.247477, 3.247477], "properties": {}, "label": "B"}, {"species": [{"element": "B", "occu": 1}], "abc": [0.0, 0.0, 0.5], "xyz": [0.0, 0.0, 3.247477], "properties": {}, "label": "B"}, {"species": [{"element": "B", "occu": 1}], "abc": [0.0, 0.5, 0.0], "xyz": [0.0, 3.247477, 0.0], "properties": {}, "label": "B"}, {"species": [{"element": "Se", "occu": 1}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "properties": {}, "label": "Se"}, {"species": [{"element": "Se", "occu": 1}], "abc": [0.25, 0.25, 0.75], "xyz": [1.6237385, 1.6237385, 4.8712155], "properties": {}, "label": "Se"}, {"species": [{"element": "Se", "occu": 1}], "abc": [0.0, 0.5, 0.5], "xyz": [0.0, 3.247477, 3.247477], "properties": {}, "label": "Se"}, {"species": [{"element": "Se", "occu": 1}], "abc": [0.25, 0.75, 0.25], "xyz": [1.6237385, 4.8712155, 1.6237385], "properties": {}, "label": "Se"}, {"species": [{"element": "Se", "occu": 1}], "abc": [0.5, 0.0, 0.5], "xyz": [3.247477, 0.0, 3.247477], "properties": {}, "label": "Se"}, {"species": [{"element": "Se", "occu": 1}], "abc": [0.75, 0.25, 0.25], "xyz": [4.8712155, 1.6237385, 1.6237385], "properties": {}, "label": "Se"}, {"species": [{"element": "Se", "occu": 1}], "abc": [0.5, 0.5, 0.0], "xyz": [3.247477, 3.247477, 0.0], "properties": {}, "label": "Se"}, {"species": [{"element": "Se", "occu": 1}], "abc": [0.75, 0.75, 0.75], "xyz": [4.8712155, 4.8712155, 4.8712155], "properties": {}, "label": "Se"}]} | false | 216 | cubic | -2.600821 | -2.836821 | 0.895918 | 1.539854 | false | null | AVAILABLE | AVAILABLE | 0 | null | null | 4.665967 | false | true | None | AVAILABLE | AVAILABLE | false | NM | 0.007242 | 0.000106 | 0.007242 | 0 | 0 | null | null | null | null | null | null | null | null | null | null | [
"Se-",
"Zn2+",
"B+",
"Se2-"
] | true | 53,429 |
mp-638686 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[6.90205076, 0.0, 0.0], [0.0, 7.20285772, 0.0], [0.0, 0.0, 10.01382351]], "pbc": [true, true, true], "a": 6.90205076, "b": 7.20285772, "c": 10.01382351, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 497.832124749116}, "properties": {}, "sites": [{"species": [{"element": "Ag", "occu": 1}], "abc": [0.88683127, 0.47519978, 0.38081266], "xyz": [6.1209544410952645, 3.4227964039153016, 3.8133907676136367], "properties": {}, "label": "Ag"}, {"species": [{"element": "Ag", "occu": 1}], "abc": [0.11316873000000005, 0.9751997800000001, 0.11918733999999997], "xyz": [0.7810963189047351, 7.024225263915302, 1.193520987386363], "properties": {}, "label": "Ag"}, {"species": [{"element": "Ag", "occu": 1}], "abc": [0.61316873, 0.9751997800000001, 0.38081266], "xyz": [4.232121698904735, 7.024225263915302, 3.8133907676136367], "properties": {}, "label": "Ag"}, {"species": [{"element": "Ag", 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"O2-",
"N5+",
"Ag+"
] | false | 74,673 |
mp-1207551 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[5.22543, 0.0, 0.0], [0.0, 5.22543, 0.0], [0.0, 0.0, 11.375564]], "pbc": [true, true, true], "a": 5.22543, "b": 5.22543, "c": 11.375564, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 310.61112512767585}, "properties": {}, "sites": [{"species": [{"element": "Yb", "occu": 1}], "abc": [0.5, 0.0, 0.25], "xyz": [2.612715, 0.0, 2.843891], "properties": {}, "label": "Yb"}, {"species": [{"element": "Yb", "occu": 1}], "abc": [0.5, 0.5, 0.0], "xyz": [2.612715, 2.612715, 0.0], "properties": {}, "label": "Yb"}, {"species": [{"element": "Yb", "occu": 1}], "abc": [0.0, 0.5, 0.75], "xyz": [0.0, 2.612715, 8.531673000000001], "properties": {}, "label": "Yb"}, {"species": [{"element": "Yb", "occu": 1}], "abc": [0.0, 0.0, 0.5], "xyz": [0.0, 0.0, 5.687782], "properties": {}, "label": "Yb"}, {"species": [{"element": "Mo", "occu": 1}], "abc": [0.0, 0.5, 0.25], "xyz": [0.0, 2.612715, 2.843891], "properties": {}, "label": "Mo"}, {"species": [{"element": "Mo", "occu": 1}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "properties": {}, "label": "Mo"}, {"species": [{"element": "Mo", "occu": 1}], "abc": [0.5, 0.0, 0.75], "xyz": [2.612715, 0.0, 8.531673000000001], "properties": {}, "label": "Mo"}, {"species": [{"element": "Mo", "occu": 1}], "abc": [0.5, 0.5, 0.5], "xyz": [2.612715, 2.612715, 5.687782], "properties": {}, "label": "Mo"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.155667, 0.253574, 0.3358], "xyz": [0.81342701181, 1.3250331868200003, 3.8199143912], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.844333, 0.746426, 0.3358], "xyz": [4.41200298819, 3.9003968131800004, 3.8199143912], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.753574, 0.344333, 0.1642], "xyz": [3.93774818682, 1.7992879881900001, 1.8678676088000004], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.24642599999999998, 0.655667, 0.1642], "xyz": [1.2876818131799999, 3.42614201181, 1.8678676088000004], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.24642599999999998, 0.155667, 0.08579999999999988], "xyz": [1.2876818131799999, 0.81342701181, 0.9760233911999987], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.753574, 0.844333, 0.08579999999999988], "xyz": [3.93774818682, 4.41200298819, 0.9760233911999987], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.655667, 0.253574, 0.4142], "xyz": [3.42614201181, 1.3250331868200003, 4.7117586088], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.344333, 0.746426, 0.4142], "xyz": [1.7992879881900001, 3.9003968131800004, 4.7117586088], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.655667, 0.753574, 0.8358], "xyz": [3.42614201181, 3.93774818682, 9.5076963912], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.344333, 0.24642600000000003, 0.8358], "xyz": [1.7992879881900001, 1.2876818131800003, 9.5076963912], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.25357399999999997, 0.844333, 0.6642], "xyz": [1.3250331868199998, 4.41200298819, 7.5556496088000005], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.746426, 0.155667, 0.6642], "xyz": [3.9003968131800004, 0.81342701181, 7.5556496088000005], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.746426, 0.655667, 0.5857999999999999], "xyz": [3.9003968131800004, 3.42614201181, 6.663805391199999], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.25357399999999997, 0.344333, 0.5857999999999999], "xyz": [1.3250331868199998, 1.7992879881900001, 6.663805391199999], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.155667, 0.753574, 0.9142], "xyz": [0.81342701181, 3.93774818682, 10.3995406088], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.844333, 0.24642600000000003, 0.9142], "xyz": [4.41200298819, 1.2876818131800003, 10.3995406088], "properties": {}, "label": "O"}]} | false | 88 | tetragonal | null | null | null | null | false | null | null | null | 3.3624 | 4.5861 | 1.2237 | 1.2967 | true | false | None | AVAILABLE | AVAILABLE | false | NM | 0.000042 | 0 | 0.000021 | 0 | 0 | null | null | null | null | null | null | null | null | null | null | [
"Mo5+",
"Yb3+",
"O2-"
] | true | 87,618 |
mp-1186888 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[4.282844066666667, 0.0, 0.0], [0.0, 4.282844066666667, 0.0], [0.0, 0.0, 4.282844066666667]], "pbc": [true, true, true], "a": 4.282844066666667, "b": 4.282844066666667, "c": 4.282844066666667, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 78.55915213458808}, "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": "Pu", "occu": 1}], "abc": [0.5, 0.5, 0.5], "xyz": [2.1414220333333334, 2.1414220333333334, 2.1414220333333334], "properties": {}, "label": "Pu"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.5, 0.5, 0.0], "xyz": [2.1414220333333334, 2.1414220333333334, 0.0], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.5, 0.0, 0.5], "xyz": [2.1414220333333334, 0.0, 2.1414220333333334], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.0, 0.5, 0.5], "xyz": [0.0, 2.1414220333333334, 2.1414220333333334], "properties": {}, "label": "O"}]} | false | 221 | cubic | -26.438451 | -8.999 | -2.883948 | 0.020919 | false | null | AVAILABLE | null | 0 | null | null | 4.396014 | false | true | None | AVAILABLE | AVAILABLE | true | FM | 3 | 0.038188 | 3 | 1 | 1 | AVAILABLE | null | null | null | null | null | null | null | null | null | [
"O2-",
"Rb+",
"Pu5+"
] | true | 57,913 |
mp-754474 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[3.762683, 0.0, 0.0], [0.0, 3.762683, 0.0], [0.0, 0.0, 8.004995]], "pbc": [true, true, true], "a": 3.762683, "b": 3.762683, "c": 8.004995, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 113.33298499578764}, "properties": {}, "sites": [{"species": [{"element": "U", "occu": 1}], "abc": [0.0, 0.5, 0.294064], "xyz": [0.0, 1.8813415, 2.3539808496799997], "properties": {}, "label": "U"}, {"species": [{"element": "U", "occu": 1}], "abc": [0.5, 0.0, 0.705936], "xyz": [1.8813415, 0.0, 5.651014150319999], "properties": {}, "label": "U"}, {"species": [{"element": "Si", "occu": 1}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "properties": {}, "label": "Si"}, {"species": [{"element": "Si", "occu": 1}], "abc": [0.5, 0.5, 0.0], "xyz": [1.8813415, 1.8813415, 0.0], "properties": {}, "label": "Si"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.0, 0.5, 0.645081], "xyz": [0.0, 1.8813415, 5.1638701795949995], "properties": {}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.5, 0.0, 0.354919], "xyz": [1.8813415, 0.0, 2.8411248204049997], "properties": {}, "label": "S"}]} | false | 129 | tetragonal | -7.900685 | -33.411973 | -1.161706 | 0.036834 | false | null | AVAILABLE | null | 0 | null | null | 9.955072 | false | true | None | AVAILABLE | AVAILABLE | true | FM | 3.688822 | 0.032549 | 1.844411 | 2 | 1 | AVAILABLE | null | null | null | null | null | null | null | null | null | [
"U4+",
"S2-",
"Si2-"
] | true | 26,050 |
mp-1223067 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[11.045909999999997, 0.0, 0.0], [0.0, 11.630952, 0.0], [-5.507742999999998, 0.0, 5.520808000000001]], "pbc": [true, true, true], "a": 11.045909999999997, "b": 11.630952, "c": 7.798368670876812, "alpha": 90.0, "beta": 134.93212444598046, "gamma": 90.0, "volume": 709.2827658696835}, "properties": {}, "sites": [{"species": [{"element": "La", "occu": 1}], "abc": [0.5, 0.7522089999999999, 0.0], "xyz": [5.522954999999999, 8.748906772967999, 0.0], "properties": {}, "label": "La"}, {"species": [{"element": "La", "occu": 1}], "abc": [0.0, 0.7477910000000001, 0.0], "xyz": [0.0, 8.697521227032002, 0.0], "properties": {}, "label": "La"}, {"species": [{"element": "La", "occu": 1}], "abc": [0.0, 0.2522089999999999, 0.0], "xyz": [0.0, 2.933430772967999, 0.0], "properties": {}, "label": "La"}, {"species": [{"element": "La", "occu": 1}], "abc": [0.5, 0.2477910000000001, 0.0], "xyz": 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"Fe2+",
"Si4-",
"La3+",
"Fe3+"
] | true | 28,376 |
mp-1042703 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[7.827952, 0.0, 0.0], [0.0, 7.827952, 0.0], [0.0, 0.0, 7.827952]], "pbc": [true, true, true], "a": 7.827952, "b": 7.827952, "c": 7.827952, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 479.67210363401097}, "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": "Ca", "occu": 1}], "abc": [0.5, 0.5, 0.5], "xyz": [3.913976, 3.913976, 3.913976], "properties": {}, "label": "Ca"}, {"species": [{"element": "Cu", "occu": 1}], "abc": [0.0, 0.0, 0.5], "xyz": [0.0, 0.0, 3.913976], "properties": {}, "label": "Cu"}, {"species": [{"element": "Cu", "occu": 1}], "abc": [0.0, 0.5, 0.0], "xyz": [0.0, 3.913976, 0.0], "properties": {}, "label": "Cu"}, {"species": [{"element": "Cu", "occu": 1}], "abc": [0.5, 0.0, 0.0], "xyz": [3.913976, 0.0, 0.0], "properties": {}, 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null | null | null | null | null | null | null | null | null | [
"O2-",
"Ca2+",
"Cu1.33333333+",
"Sb4.5+"
] | true | 113,162 |
mp-20410 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[5.32332223, 0.0, 0.0], [0.0, 5.32332223, 0.0], [0.0, 0.0, 3.54220539]], "pbc": [true, true, true], "a": 5.32332223, "b": 5.32332223, "c": 3.54220539, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 100.37816466958483}, "properties": {}, "sites": [{"species": [{"element": "Ho", "occu": 1}], "abc": [0.5, 0.5, 0.0], "xyz": [2.661661115, 2.661661115, 0.0], "properties": {}, "label": "Ho"}, {"species": [{"element": "Ho", "occu": 1}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "properties": {}, "label": "Ho"}, {"species": [{"element": "B", "occu": 1}], "abc": [0.63619881, 0.13619881, 0.5], "xyz": [3.3866912679725463, 0.7250301529725462, 1.771102695], "properties": {}, "label": "B"}, {"species": [{"element": "B", "occu": 1}], "abc": [0.86380119, 0.63619881, 0.5], "xyz": [4.598292077027454, 3.3866912679725463, 1.771102695], "properties": {}, "label": "B"}, {"species": [{"element": "B", "occu": 1}], "abc": [0.36380119, 0.86380119, 0.5], "xyz": [1.9366309620274536, 4.598292077027454, 1.771102695], "properties": {}, "label": "B"}, {"species": [{"element": "B", "occu": 1}], "abc": [0.13619881, 0.36380119, 0.5], "xyz": [0.7250301529725462, 1.9366309620274536, 1.771102695], "properties": {}, "label": "B"}, {"species": [{"element": "C", "occu": 1}], "abc": [0.66247259, 0.83752741, 0.5], "xyz": [3.526555065112676, 4.458428279887324, 1.771102695], "properties": {}, "label": "C"}, {"species": [{"element": "C", "occu": 1}], "abc": [0.83752741, 0.33752740999999997, 0.5], "xyz": [4.458428279887324, 1.796767164887324, 1.771102695], "properties": {}, "label": "C"}, {"species": [{"element": "C", "occu": 1}], "abc": [0.16247259000000003, 0.66247259, 0.5], "xyz": [0.8648939501126758, 3.526555065112676, 1.771102695], "properties": {}, "label": "C"}, {"species": [{"element": "C", "occu": 1}], "abc": [0.33752740999999997, 0.16247259000000003, 0.5], "xyz": [1.796767164887324, 0.8648939501126758, 1.771102695], "properties": {}, "label": "C"}]} | false | 127 | tetragonal | -14.033559 | -7.72327 | -0.440511 | 0 | true | -0.010722 | null | AVAILABLE | 0 | null | null | 6.296769 | false | true | None | AVAILABLE | AVAILABLE | false | NM | 0 | 0 | 0 | 0 | 0 | null | null | null | null | null | null | null | null | null | null | [
"Ho2+",
"B3+",
"C4-"
] | false | 25,194 |
mp-1518903 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[8.85529002, 0.0, 0.0], [0.0, 8.85529002, 0.0], [0.0, 0.0, 8.85529002]], "pbc": [true, true, true], "a": 8.85529002, "b": 8.85529002, "c": 8.85529002, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 694.3978509058605}, "properties": {}, "sites": [{"species": [{"element": "Ba", "occu": 1}], "abc": [0.25, 0.25, 0.25], "xyz": [2.213822505, 2.213822505, 2.213822505], "properties": {}, "label": "Ba"}, {"species": [{"element": "Ba", "occu": 1}], "abc": [0.25, 0.75, 0.75], "xyz": [2.213822505, 6.641467515, 6.641467515], "properties": {}, "label": "Ba"}, {"species": [{"element": "Ba", "occu": 1}], "abc": [0.75, 0.25, 0.75], "xyz": [6.641467515, 2.213822505, 6.641467515], "properties": {}, "label": "Ba"}, {"species": [{"element": "Ba", "occu": 1}], "abc": [0.75, 0.75, 0.25], "xyz": [6.641467515, 6.641467515, 2.213822505], "properties": {}, "label": "Ba"}, {"species": [{"element": 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"Sr2+",
"Ba2+",
"Ce3+",
"O2-",
"Bi5+"
] | true | 144,860 |
mp-1203876 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[10.178131, 0.0, 0.0], [0.0, 7.586827, 0.0], [-7.4731279999999956, 0.0, 12.511234000000002]], "pbc": [true, true, true], "a": 10.178131, "b": 7.586827, "c": 14.573215784690076, "alpha": 90.0, "beta": 120.8504388743692, "gamma": 90.0, "volume": 966.1139748283613}, "properties": {}, "sites": [{"species": [{"element": "Na", "occu": 1}], "abc": [0.752641, 0.523696, 0.981653], "xyz": [0.3244601733870045, 3.9731909525920006, 12.281690389802002], "properties": {}, "label": "Na"}, {"species": [{"element": "Na", "occu": 1}], "abc": [0.752641, 0.976304, 0.4816530000000001], "xyz": [4.061024173387001, 7.4070495474080005, 6.0260733898020025], "properties": {}, "label": "Na"}, {"species": [{"element": "Na", "occu": 1}], "abc": [0.247359, 0.47630399999999995, 0.018347000000000002], "xyz": [2.380542826613, 3.613636047408, 0.22954361019800007], "properties": {}, "label": "Na"}, {"species": 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"O2-",
"H+"
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mp-769490 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[8.005077643489196, 0.0, 0.0], [-1.814647369163755, 7.844788035947073, 0.0], [-0.21926372096595298, -0.16967368480418227, 8.874097409568522]], "pbc": [true, true, true], "a": 8.005077643489196, "b": 8.051934202621831, "c": 8.878427257862601, "alpha": 90.74792566015724, "beta": 91.41513387710424, "gamma": 103.02451197070212, "volume": 557.2767877568202}, "properties": {}, "sites": [{"species": [{"element": "Na", "occu": 1}], "abc": [0.3821138, 0.3686314800000001, 0.24590027], "xyz": [2.335997484089028, 2.8501130190722206, 2.1821429490192004], "properties": {}, "label": "Na"}, {"species": [{"element": "Na", "occu": 1}], "abc": [0.61987503, 0.12465537000000006, 0.24103685], "xyz": [4.683091568566648, 0.9369973446794633, 2.1389844861955565], "properties": {}, "label": "Na"}, {"species": [{"element": "Na", "occu": 1}], "abc": [0.10571048, 0.6675258600000001, 0.25165434], "xyz": 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"P5+",
"C4+",
"Na+",
"O2-",
"Ni3+"
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mp-756564 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[5.58017, 0.0, 0.0], [0.0, 19.361646, 0.0], [-0.3815200000000005, 0.0, 6.86988]], "pbc": [true, true, true], "a": 5.58017, "b": 19.361646, "c": 6.8804657345851234, "alpha": 90.0, "beta": 93.17866609124984, "gamma": 90.0, "volume": 742.2306022648243}, "properties": {}, "sites": [{"species": [{"element": "Ba", "occu": 1}], "abc": [0.5, 0.828318, 0.25], "xyz": [2.694705, 16.037599891428002, 1.71747], "properties": {}, "label": "Ba"}, {"species": [{"element": "Ba", "occu": 1}], "abc": [0.0, 0.671682, 0.75], "xyz": [-0.2861400000000004, 13.004869108572, 5.15241], "properties": {}, "label": "Ba"}, {"species": [{"element": "Ba", "occu": 1}], "abc": [0.0, 0.3283179999999999, 0.25], "xyz": [-0.09538000000000013, 6.356776891427998, 1.71747], "properties": {}, "label": "Ba"}, {"species": [{"element": "Ba", "occu": 1}], "abc": [0.5, 0.1716820000000001, 0.75], "xyz": [2.5039449999999994, 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"Ba2+",
"Cl-",
"Y3+"
] | true | 42,782 |
mp-1520494 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[8.28340102, 0.0, 0.0], [0.0, 8.28340102, 0.0], [0.0, 0.0, 8.28340102]], "pbc": [true, true, true], "a": 8.28340102, "b": 8.28340102, "c": 8.28340102, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 568.3633448307593}, "properties": {}, "sites": [{"species": [{"element": "Sm", "occu": 1}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "properties": {}, "label": "Sm"}, {"species": [{"element": "Sm", "occu": 1}], "abc": [0.0, 0.5, 0.5], "xyz": [0.0, 4.14170051, 4.14170051], "properties": {}, "label": "Sm"}, {"species": [{"element": "Sm", "occu": 1}], "abc": [0.5, 0.0, 0.5], "xyz": [4.14170051, 0.0, 4.14170051], "properties": {}, "label": "Sm"}, {"species": [{"element": "Sm", "occu": 1}], "abc": [0.5, 0.5, 0.0], "xyz": [4.14170051, 4.14170051, 0.0], "properties": {}, "label": "Sm"}, {"species": [{"element": "Eu", "occu": 1}], "abc": [0.25, 0.25, 0.25], "xyz": 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"Sm3+",
"V5+",
"Eu2+",
"O2-"
] | true | 119,389 |
mp-1008559 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[3.1883156361359233, 0.0, 0.0], [-1.5941578180679616, 2.7611623361768522, 0.0], [0.0, 0.0, 5.29007353]], "pbc": [true, true, true], "a": 3.1883156361359233, "b": 3.1883156361359233, "c": 5.29007353, "alpha": 90.0, "beta": 90.0, "gamma": 120.00000000000001, "volume": 46.57093511450743}, "properties": {}, "sites": [{"species": [{"element": "B", "occu": 1}], "abc": [0.6666666666666666, 0.3333333333333333, 0.50040734], "xyz": [1.5941578180679616, 0.920387445392284, 2.64719162355171], "properties": {}, "label": "B"}, {"species": [{"element": "B", "occu": 1}], "abc": [0.3333333333333333, 0.6666666666666666, 0.0004073399999999783], "xyz": [0.0, 1.840774890784568, 0.002154858551710085], "properties": {}, "label": "B"}, {"species": [{"element": "P", "occu": 1}], "abc": [0.6666666666666666, 0.3333333333333333, 0.8745926600000002], "xyz": [1.5941578180679616, 0.920387445392284, 4.626659480198291], "properties": {}, "label": "P"}, {"species": [{"element": "P", "occu": 1}], "abc": [0.3333333333333333, 0.6666666666666666, 0.37459266000000024], "xyz": [0.0, 1.840774890784568, 1.981622715198291], "properties": {}, "label": "P"}]} | false | 186 | hexagonal | -8.643443 | -8.643443 | -0.469228 | 0.014076 | false | null | AVAILABLE | AVAILABLE | 1.0624 | 8.7818 | 7.7194 | 7.757343 | false | false | None | AVAILABLE | AVAILABLE | false | NM | 0 | 0 | 0 | 0 | 0 | null | AVAILABLE | AVAILABLE | 0.142 | 0.125 | 9.261232 | 0.105711 | 9.155521 | 3.025809 | 0.240525 | [
"P3-",
"B3+"
] | false | 8,454 |
mp-9888 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[8.537319921620487, 0.0, 0.0], [-4.268659960810243, 7.393535932358314, 0.0], [0.0, 0.0, 10.38564569927706]], "pbc": [true, true, true], "a": 8.537319921620487, "b": 8.537319921620487, "c": 10.38564569927706, "alpha": 90.0, "beta": 90.0, "gamma": 120.00000000000001, "volume": 655.5521511561037}, "properties": {}, "sites": [{"species": [{"element": "Ir", "occu": 1}], "abc": [0.16666666666666666, 0.8333333333333333, 0.3333333333333333], "xyz": [-2.1343299804051217, 6.161279943631928, 3.4618818997590197], "properties": {}, "label": "Ir"}, {"species": [{"element": "Ir", "occu": 1}], "abc": [0.6666666666666666, 0.8333333333333334, 0.3333333333333333], "xyz": [2.1343299804051212, 6.1612799436319285, 3.4618818997590197], "properties": {}, "label": "Ir"}, {"species": [{"element": "Ir", "occu": 1}], "abc": [0.16666666666666674, 0.33333333333333337, 0.3333333333333333], "xyz": 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mp-806951 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[5.16155, 0.0, 0.0], [-0.7004980000000003, 5.301826, 0.0], [-2.004871, -2.7570360000000003, 6.553743000000001]], "pbc": [true, true, true], "a": 5.16155, "b": 5.347902054290075, "c": 7.387306853108649, "alpha": 109.53899899063903, "beta": 105.7472367843186, "gamma": 97.52654834850212, "volume": 179.3473715269487}, "properties": {}, "sites": [{"species": [{"element": "Li", "occu": 1}], "abc": [0.564639, 0.207129, 0.180076], "xyz": [2.408289830012, 0.6016859028179999, 1.1801718244680002], "properties": {}, "label": "Li"}, {"species": [{"element": "V", "occu": 1}], "abc": [0.008905, 0.008779, 0.995077], "xyz": [-1.9551870892590002, -2.6969183813180004, 6.521478923211001], "properties": {}, "label": "V"}, {"species": [{"element": "Fe", "occu": 1}], "abc": [0.494829, 0.488599, 0.505732], "xyz": [1.1978945820760003, 1.196145551422, 3.314437554876], "properties": {}, "label": "Fe"}, {"species": [{"element": "P", "occu": 1}], "abc": [0.916857, 0.597984, 0.759339], "xyz": [2.7911399120489992, 1.0768821595799998, 4.976512655877], "properties": {}, "label": "P"}, {"species": [{"element": "P", "occu": 1}], "abc": [0.080401, 0.405108, 0.239701], "xyz": [-0.34935314580500015, 1.4869478409720003, 1.5709387508430002], "properties": {}, "label": "P"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.444807, 0.30947, 0.91153], "xyz": [0.2516103921599999, -0.87236493286, 5.973933356790001], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.147491, 0.613181, 0.604355], "xyz": [-0.8799037062930002, 1.5847504767259997, 3.9607873507650004], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.03291, 0.99367, 0.663737], "xyz": [-1.8569043000870005, 3.438318637888, 4.349961717591], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.995857, 0.54795, 0.122844], "xyz": [4.510041446125999, 2.5664502263160003, 0.8050880050920001], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.947242, 0.411993, 0.899858], "xyz": [2.796537464268, -0.29662570167000046, 5.897438068494001], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.979852, 0.009281, 0.33517], "xyz": [4.379081155592, -0.8748695090140002, 2.1966180413100003], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.871045, 0.406621, 0.388334], "xyz": [3.4325455475780005, 1.0851829719219999, 2.5450412341620003], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.55535, 0.682787, 0.084796], "xyz": [2.2181708232579997, 3.3862322444060005, 0.5557311914280001], "properties": {}, "label": "O"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.621696, 0.810088, 0.256729], "xyz": [2.1267414380170004, 3.587134525444, 1.6825358866470002], "properties": {}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.379328, 0.203338, 0.741316], "xyz": [0.3292396258399999, -0.9657722041880004, 4.858394545788], "properties": {}, "label": "F"}]} | false | 1 | triclinic | -3.615306 | -4.18864 | 0.727018 | 3.376326 | false | null | AVAILABLE | null | 0 | null | null | 3.388001 | false | true | None | null | null | true | FiM | 6.002546 | 0.033469 | 6.002546 | 6 | 10 | AVAILABLE | null | null | null | null | null | null | null | null | null | [
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"V4+",
"O2-",
"Li+",
"P3+",
"Fe3+",
"F-"
] | true | 152,415 |
mp-1212062 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[12.66536278, 0.0, 0.0], [0.0, 8.54467974, 0.0], [0.0, 0.0, 7.91673287]], "pbc": [true, true, true], "a": 12.66536278, "b": 8.54467974, "c": 7.91673287, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 856.760458861263}, "properties": {}, "sites": [{"species": [{"element": "K", "occu": 1}], "abc": [0.17148192000000007, 0.49459854, 0.55666191], "xyz": [2.1718807270109384, 4.226186124171579, 4.4069436403739815], "properties": {}, "label": "K"}, {"species": [{"element": "K", "occu": 1}], "abc": [0.8285180799999999, 0.5054014600000001, 0.44333809], "xyz": [10.493482052989062, 4.31849361582842, 3.5097892296260182], "properties": {}, "label": "K"}, {"species": [{"element": "K", "occu": 1}], "abc": [0.32851807999999993, 0.5054014600000001, 0.05666190999999987], "xyz": [4.160800662989062, 4.31849361582842, 0.44857720537398066], "properties": {}, "label": "K"}, {"species": 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null | null | null | null | null | null | null | null | null | [
"Cl-",
"Dy3+",
"K+"
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mp-22005 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[7.113149268763933, 0.0, 0.0], [0.0, 7.16707322, 0.0], [-3.8237164420946526, 0.0, 12.916078512586491]], "pbc": [true, true, true], "a": 7.113149268763933, "b": 7.16707322, "c": 13.47018528353799, "alpha": 90.0, "beta": 106.49102631228033, "gamma": 90.0, "volume": 658.467645072913}, "properties": {}, "sites": [{"species": [{"element": "V", "occu": 1}], "abc": [0.38559019000000017, 0.67770699, 0.08460453000000001], "xyz": [2.4192568456043566, 4.857175619035807, 1.0927587520004793], "properties": {}, "label": "V"}, {"species": [{"element": "V", "occu": 1}], "abc": [0.6144098099999998, 0.1777069899999999, 0.41539547], "xyz": [2.78203420211225, 1.273639009035807, 5.365280504292766], "properties": {}, "label": "V"}, {"species": [{"element": "V", "occu": 1}], "abc": [0.6144098099999998, 0.32229301, 0.91539547], "xyz": [0.8701759810649241, 2.309897600964192, 11.823319760586012], 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"V5+"
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mp-1227316 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[3.6552641048545986, 0.0, 0.0], [-1.8276320524272993, 3.165551572345468, 0.0], [0.0, 0.0, 17.950079930137274]], "pbc": [true, true, true], "a": 3.6552641048545986, "b": 3.655264104854598, "c": 17.950079930137274, "alpha": 90.0, "beta": 90.0, "gamma": 120.00000000000001, "volume": 207.6990651343509}, "properties": {}, "sites": [{"species": [{"element": "Be", "occu": 1}], "abc": [0.3333333333333333, 0.6666666666666666, 0.16621566666666657], "xyz": [0.0, 2.1103677148969786, 2.9835845023077185], "properties": {}, "label": "Be"}, {"species": [{"element": "Be", "occu": 1}], "abc": [0.0, 0.0, 0.4995489999999999], "xyz": [0.0, 0.0, 8.966944479020144], "properties": {}, "label": "Be"}, {"species": [{"element": "Be", "occu": 1}], "abc": [0.6666666666666666, 0.33333333333333326, 0.8328823333333332], "xyz": [1.8276320524272993, 1.055183857448489, 14.950304455732567], "properties": {}, "label": "Be"}, {"species": [{"element": "Zn", "occu": 1}], "abc": [0.6666666666666666, 0.3333333333333333, 0.3323013333333332], "xyz": [1.8276320524272993, 1.0551838574484893, 5.964835494224522], "properties": {}, "label": "Zn"}, {"species": [{"element": "Zn", "occu": 1}], "abc": [0.33333333333333326, 0.6666666666666666, 0.6656346666666666], "xyz": [-2.220446049250313e-16, 2.1103677148969786, 11.948195470936946], "properties": {}, "label": "Zn"}, {"species": [{"element": "Zn", "occu": 1}], "abc": [0.0, 0.0, 0.9989679999999999], "xyz": [0.0, 0.0, 17.93155544764937], "properties": {}, "label": "Zn"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.6666666666666666, 0.3333333333333333, 0.20183833333333323], "xyz": [1.8276320524272993, 1.0551838574484893, 3.623014216299022], "properties": {}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.3333333333333333, 0.6666666666666666, 0.04964366666666657], "xyz": [0.0, 2.1103677148969786, 0.8911077846917564], "properties": {}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.33333333333333326, 0.6666666666666666, 0.5351716666666666], "xyz": [-2.220446049250313e-16, 2.1103677148969786, 9.606374193011447], "properties": {}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.0, 0.0, 0.3829769999999999], "xyz": [0.0, 0.0, 6.874467761404182], "properties": {}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.0, 0.0, 0.8685049999999999], "xyz": [0.0, 0.0, 15.58973416972387], "properties": {}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.6666666666666666, 0.33333333333333326, 0.7163103333333332], "xyz": [1.8276320524272993, 1.055183857448489, 12.857827738116605], "properties": {}, "label": "S"}]} | false | 160 | trigonal | -4.194421 | -4.445921 | -1.126952 | 0.058249 | false | null | AVAILABLE | null | 2.9402 | 5.7672 | 2.827 | 3.090666 | false | false | None | AVAILABLE | AVAILABLE | false | NM | 0.000094 | 0.000001 | 0.000094 | 0 | 0 | null | null | null | null | null | null | null | null | null | null | [
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"Zn2+"
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mp-755264 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[2.810158775662366, 0.0, 0.0], [-1.405079387831183, 2.433668888391384, 0.0], [0.0, 0.0, 2.823848690000001]], "pbc": [true, true, true], "a": 2.810158775662366, "b": 2.810158775662366, "c": 2.823848690000001, "alpha": 90.0, "beta": 90.0, "gamma": 120.00000000000001, "volume": 19.312289849682834}, "properties": {}, "sites": [{"species": [{"element": "Ti", "occu": 1}], "abc": [0.6666666666666666, 0.3333333333333333, 0.0], "xyz": [1.405079387831183, 0.8112229627971279, 0.0], "properties": {}, "label": "Ti"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.0, 0.0, 0.5], "xyz": [0.0, 0.0, 1.4119243450000005], "properties": {}, "label": "O"}]} | false | 187 | hexagonal | -12.168058 | -12.168058 | -2.718854 | 0.080866 | false | null | AVAILABLE | AVAILABLE | 0 | null | null | 8.968106 | false | true | None | AVAILABLE | AVAILABLE | false | NM | 0 | 0 | 0 | 0 | 0 | null | AVAILABLE | AVAILABLE | 0.067 | 0.214 | null | null | null | null | null | [
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"O2-"
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"O2-",
"B3+",
"P4+",
"Na+",
"Sb5+"
] | true | 142,163 |
mp-980150 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[7.239794, 0.0, 0.0], [0.0, 7.239794, 0.0], [0.0, 0.0, 7.239794]], "pbc": [true, true, true], "a": 7.239794, "b": 7.239794, "c": 7.239794, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 379.4710308449011}, "properties": {}, "sites": [{"species": [{"element": "Th", "occu": 1}], "abc": [0.25, 0.75, 0.75], "xyz": [1.8099485, 5.4298455, 5.4298455], "properties": {}, "label": "Th"}, {"species": [{"element": "Th", "occu": 1}], "abc": [0.25, 0.25, 0.75], "xyz": [1.8099485, 1.8099485, 5.4298455], "properties": {}, "label": "Th"}, {"species": [{"element": "Th", "occu": 1}], "abc": [0.25, 0.25, 0.25], "xyz": [1.8099485, 1.8099485, 1.8099485], "properties": {}, "label": "Th"}, {"species": [{"element": "Th", "occu": 1}], "abc": [0.25, 0.75, 0.25], "xyz": [1.8099485, 5.4298455, 1.8099485], "properties": {}, "label": "Th"}, {"species": [{"element": "Th", "occu": 1}], "abc": [0.75, 0.75, 0.25], "xyz": [5.4298455, 5.4298455, 1.8099485], "properties": {}, "label": "Th"}, {"species": [{"element": "Th", "occu": 1}], "abc": [0.75, 0.25, 0.25], "xyz": [5.4298455, 1.8099485, 1.8099485], "properties": {}, "label": "Th"}, {"species": [{"element": "Th", "occu": 1}], "abc": [0.75, 0.25, 0.75], "xyz": [5.4298455, 1.8099485, 5.4298455], "properties": {}, "label": "Th"}, {"species": [{"element": "Th", "occu": 1}], "abc": [0.75, 0.75, 0.75], "xyz": [5.4298455, 5.4298455, 5.4298455], "properties": {}, "label": "Th"}, {"species": [{"element": "Zn", "occu": 1}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "properties": {}, "label": "Zn"}, {"species": [{"element": "Zn", "occu": 1}], "abc": [0.0, 0.5, 0.5], "xyz": [0.0, 3.619897, 3.619897], "properties": {}, "label": "Zn"}, {"species": [{"element": "Zn", "occu": 1}], "abc": [0.5, 0.0, 0.5], "xyz": [3.619897, 0.0, 3.619897], "properties": {}, "label": "Zn"}, {"species": [{"element": "Zn", "occu": 1}], "abc": [0.5, 0.5, 0.0], "xyz": [3.619897, 3.619897, 0.0], "properties": {}, "label": "Zn"}, {"species": [{"element": "Tc", "occu": 1}], "abc": [0.5, 0.0, 0.0], "xyz": [3.619897, 0.0, 0.0], "properties": {}, "label": "Tc"}, {"species": [{"element": "Tc", "occu": 1}], "abc": [0.5, 0.5, 0.5], "xyz": [3.619897, 3.619897, 3.619897], "properties": {}, "label": "Tc"}, {"species": [{"element": "Tc", "occu": 1}], "abc": [0.0, 0.0, 0.5], "xyz": [0.0, 0.0, 3.619897], "properties": {}, "label": "Tc"}, {"species": [{"element": "Tc", "occu": 1}], "abc": [0.0, 0.5, 0.0], "xyz": [0.0, 3.619897, 0.0], "properties": {}, "label": "Tc"}]} | false | 225 | cubic | -6.731387 | -45.581258 | -0.124811 | 0.047478 | false | null | AVAILABLE | AVAILABLE | 0 | null | null | 6.973148 | false | true | None | AVAILABLE | AVAILABLE | false | NM | 0.00218 | 0.000023 | 0.00218 | 0 | 0 | null | null | null | null | null | null | null | null | null | null | [] | true | 65,726 |
mp-27793 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[14.119064940621458, 0.0, 0.0], [0.0, 3.446020827190662, 0.0], [-0.39345577303020185, 0.0, 9.37577107804589]], "pbc": [true, true, true], "a": 14.119064940621458, "b": 3.446020827190662, "c": 9.384023164573529, "alpha": 90.0, "beta": 92.40301682758046, "gamma": 90.0, "volume": 456.174315042345}, "properties": {}, "sites": [{"species": [{"element": "Nb", "occu": 1}], "abc": [0.21809536999999968, 0.0, 0.12156097999999994], "xyz": [3.0314738229226514, 0.0, 1.1397279205029143], "properties": {}, "label": "Nb"}, {"species": [{"element": "Nb", "occu": 1}], "abc": [0.2819046300000003, 0.5, 0.8784390200000001], "xyz": [3.634602874357876, 1.723010413595331, 8.236043157542976], "properties": {}, "label": "Nb"}, {"species": [{"element": "Nb", "occu": 1}], "abc": [0.0851017799999998, 0.0, 0.3979277099999998], "xyz": [1.0449906036342895, 0.0, 3.7308791145710307], "properties": {}, "label": 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[8.061709986103043, 0.0, 1.7314534599347646], "properties": {}, "label": "Se"}]} | false | 12 | monoclinic | -21.858825 | -21.858825 | -0.598921 | 0 | true | -0.016836 | null | AVAILABLE | 0 | null | null | 5.684632 | false | true | None | null | null | false | NM | 0 | 0 | 0 | 0 | 0 | null | AVAILABLE | AVAILABLE | 0.129 | 0.292 | null | null | null | null | null | [
"Nb+",
"Se2-"
] | false | 3,040 |
mp-1185377 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[6.28857, 0.0, 0.0], [0.0, 6.28857, 0.0], [0.0, 0.0, 6.28857]], "pbc": [true, true, true], "a": 6.28857, "b": 6.28857, "c": 6.28857, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 248.6884975953388}, "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, 0.5, 0.5], "xyz": [0.0, 3.144285, 3.144285], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.5, 0.0, 0.5], "xyz": [3.144285, 0.0, 3.144285], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.5, 0.5, 0.0], "xyz": [3.144285, 3.144285, 0.0], "properties": {}, "label": "Li"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.25, 0.25, 0.75], "xyz": [1.5721425, 1.5721425, 4.7164275], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.25, 0.75, 0.75], "xyz": [1.5721425, 4.7164275, 4.7164275], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.25, 0.75, 0.25], "xyz": [1.5721425, 4.7164275, 1.5721425], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.25, 0.25, 0.25], "xyz": [1.5721425, 1.5721425, 1.5721425], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.75, 0.25, 0.25], "xyz": [4.7164275, 1.5721425, 1.5721425], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.75, 0.75, 0.25], "xyz": [4.7164275, 4.7164275, 1.5721425], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.75, 0.75, 0.75], "xyz": [4.7164275, 4.7164275, 4.7164275], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.75, 0.25, 0.75], "xyz": [4.7164275, 1.5721425, 4.7164275], "properties": {}, "label": "Mg"}, {"species": [{"element": "Ni", "occu": 1}], "abc": [0.5, 0.0, 0.0], "xyz": [3.144285, 0.0, 0.0], "properties": {}, "label": "Ni"}, {"species": [{"element": "Ni", "occu": 1}], "abc": [0.5, 0.5, 0.5], "xyz": [3.144285, 3.144285, 3.144285], "properties": {}, "label": "Ni"}, {"species": [{"element": "Ni", "occu": 1}], "abc": [0.0, 0.0, 0.5], "xyz": [0.0, 0.0, 3.144285], "properties": {}, "label": "Ni"}, {"species": [{"element": "Ni", "occu": 1}], "abc": [0.0, 0.5, 0.0], "xyz": [0.0, 3.144285, 0.0], "properties": {}, "label": "Ni"}]} | false | 225 | cubic | -5.736552 | -2.842292 | -0.104792 | 0.011791 | false | null | AVAILABLE | null | 0 | null | null | 3.846778 | 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 | 65,788 |
mp-554663 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[6.014542723885998, 0.0, 0.0], [-3.007271361942999, 5.208746791032128, 0.0], [0.0, 0.0, 4.828917]], "pbc": [true, true, true], "a": 6.014542723885998, "b": 6.014542723885998, "c": 4.828917, "alpha": 90.0, "beta": 90.0, "gamma": 120.00000000000001, "volume": 151.28142297048586}, "properties": {}, "sites": [{"species": [{"element": "Mg", "occu": 1}], "abc": [0.5, 0.0, 0.5], "xyz": [3.007271361942999, 0.0, 2.4144585], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.0, 0.5, 0.5], "xyz": [-1.5036356809714995, 2.604373395516064, 2.4144585], "properties": {}, "label": "Mg"}, {"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": [0.5, 0.5, 0.5], "xyz": [1.5036356809714995, 2.604373395516064, 2.4144585], "properties": {}, "label": "Mg"}, {"species": [{"element": "Si", "occu": 1}], "abc": [0.3333333333333333, 0.6666666666666666, 0.926838], "xyz": [0.0, 3.4724978606880854, 4.475623774446], "properties": {}, "label": "Si"}, {"species": [{"element": "Si", "occu": 1}], "abc": [0.6666666666666667, 0.33333333333333337, 0.07316199999999995], "xyz": [3.0072713619429994, 1.736248930344043, 0.3532932255539997], "properties": {}, "label": "Si"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.3333333333333333, 0.6666666666666666, 0.26472699999999993], "xyz": [0.0, 3.4724978606880854, 1.2783447106589996], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.8113113333333333, 0.18868866666666667, 0.22324399999999978], "xyz": [4.312228653116372, 0.9828314870041309, 1.078026746747999], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.6666666666666667, 0.33333333333333337, 0.7352730000000001], "xyz": [3.0072713619429994, 1.736248930344043, 3.550572289341], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.8113113333333333, 0.6226226666666665, 0.22324399999999978], "xyz": [3.0072713619429985, 3.243083817023866, 1.078026746747999], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.37737733333333345, 0.18868866666666673, 0.22324399999999978], "xyz": [1.702314070769626, 0.9828314870041313, 1.078026746747999], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.18868866666666673, 0.8113113333333333, 0.7767560000000002], "xyz": [-1.3049572911733727, 4.225915304027997, 3.7508902532520008], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.18868866666666667, 0.37737733333333345, 0.7767560000000002], "xyz": [-2.220446049250313e-16, 1.9656629740082625, 3.7508902532520008], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.6226226666666665, 0.8113113333333333, 0.7767560000000002], "xyz": [1.304957291173373, 4.225915304027997, 3.7508902532520008], "properties": {}, "label": "O"}]} | false | 164 | trigonal | -6.826567 | -7.219138 | -3.148379 | 0.062288 | false | null | AVAILABLE | AVAILABLE | 4.5874 | 7.5162 | 2.9288 | 3.038029 | true | false | None | AVAILABLE | AVAILABLE | false | NM | 0.000011 | 0 | 0.000006 | 0 | 0 | null | null | null | null | null | null | null | null | null | null | [
"O2-",
"Si4+",
"Mg2+"
] | false | 43,757 |
mp-1208342 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[6.883438, 0.0, 0.0], [0.0, 9.465768, 0.0], [0.0, 0.0, 15.173155]], "pbc": [true, true, true], "a": 6.883438, "b": 9.465768, "c": 15.173155, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 988.6376722919848}, "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": [0.5, 0.5, 0.0], "xyz": [3.441719, 4.732884, 0.0], "properties": {}, "label": "Tb"}, {"species": [{"element": "Te", "occu": 1}], "abc": [0.0, 0.0, 0.5], "xyz": [0.0, 0.0, 7.5865775], "properties": {}, "label": "Te"}, {"species": [{"element": "Te", "occu": 1}], "abc": [0.25, 0.75, 0.0], "xyz": [1.7208595, 7.0993260000000005, 0.0], "properties": {}, "label": "Te"}, {"species": [{"element": "Te", "occu": 1}], "abc": [0.25, 0.25, 0.0], "xyz": [1.7208595, 2.366442, 0.0], "properties": {}, "label": "Te"}, {"species": [{"element": "Te", "occu": 1}], "abc": [0.5, 0.5, 0.5], "xyz": [3.441719, 4.732884, 7.5865775], "properties": {}, "label": "Te"}, {"species": [{"element": "Te", "occu": 1}], "abc": [0.75, 0.25, 0.0], "xyz": [5.1625785, 2.366442, 0.0], "properties": {}, "label": "Te"}, {"species": [{"element": "Te", "occu": 1}], "abc": [0.75, 0.75, 0.0], "xyz": [5.1625785, 7.0993260000000005, 0.0], "properties": {}, "label": "Te"}]} | false | 65 | orthorhombic | -3.280268 | -26.764149 | 0.105378 | 1.176522 | false | null | AVAILABLE | null | 0 | -1.9875 | -1.9683 | -1.984204 | false | true | None | null | AVAILABLE | true | FM | 2.012159 | 0.004071 | 2.012159 | 1 | 2 | AVAILABLE | null | null | null | null | null | null | null | null | null | [
"Te-",
"Tb3+"
] | true | 20,421 |
mp-1199367 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[18.71322, 0.0, 0.0], [0.0, 8.212204, 0.0], [0.0, 0.0, 5.721272]], "pbc": [true, true, true], "a": 18.71322, "b": 8.212204, "c": 5.721272, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 879.2266592472876}, "properties": {}, "sites": [{"species": [{"element": "U", "occu": 1}], "abc": [0.893184, 0.257563, 0.50441], "xyz": [16.714348692479998, 2.1151598988519997, 2.88586680952], "properties": {}, "label": "U"}, {"species": [{"element": "U", "occu": 1}], "abc": [0.10681600000000002, 0.742437, 0.004410000000000025], "xyz": [1.9988713075200004, 6.097044101148, 0.025230809520000144], "properties": {}, "label": "U"}, {"species": [{"element": "U", "occu": 1}], "abc": [0.606816, 0.757563, 0.004410000000000025], "xyz": [11.35548130752, 6.221261898852, 0.025230809520000144], "properties": {}, "label": "U"}, {"species": [{"element": "U", "occu": 1}], "abc": [0.393184, 0.242437, 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| FM | 17.074471 | 0.01942 | 4.268618 | 24 | 9 | AVAILABLE | null | null | null | null | null | null | null | null | null | [
"O2-",
"C-",
"U6+",
"P5+",
"O-",
"H+"
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mp-981662 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[4.425951, 0.0, 0.0], [0.0, 4.425951, 0.0], [0.0, 0.0, 4.425951]], "pbc": [true, true, true], "a": 4.425951, "b": 4.425951, "c": 4.425951, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 86.7001411549084}, "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": "U", "occu": 1}], "abc": [0.0, 0.5, 0.5], "xyz": [0.0, 2.2129755, 2.2129755], "properties": {}, "label": "U"}, {"species": [{"element": "U", "occu": 1}], "abc": [0.5, 0.0, 0.5], "xyz": [2.2129755, 0.0, 2.2129755], "properties": {}, "label": "U"}, {"species": [{"element": "U", "occu": 1}], "abc": [0.5, 0.5, 0.0], "xyz": [2.2129755, 2.2129755, 0.0], "properties": {}, "label": "U"}]} | false | 221 | cubic | null | null | null | null | false | null | null | AVAILABLE | 0 | null | null | 11.424609 | false | true | None | AVAILABLE | AVAILABLE | true | FM | 1.187911 | 0.013701 | 1.187911 | 3 | 1 | AVAILABLE | null | null | null | null | null | null | null | null | null | [] | true | 13,841 |
mp-25269 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[4.662256, 0.0, 0.0], [0.0, 8.339261, 0.0], [-1.2590060000000007, 0.0, 8.825993]], "pbc": [true, true, true], "a": 4.662256, "b": 8.339261, "c": 8.915337825572568, "alpha": 90.0, "beta": 98.11833163135375, "gamma": 90.0, "volume": 343.1525746208467}, "properties": {}, "sites": [{"species": [{"element": "Ni", "occu": 1}], "abc": [0.9521239999999999, 0.931736, 0.666638], "xyz": [3.5997445899159985, 7.769989687096, 5.883742321534], "properties": {}, "label": "Ni"}, {"species": [{"element": "Ni", "occu": 1}], "abc": [0.9521239999999999, 0.568264, 0.666638], "xyz": [3.5997445899159985, 4.738901812904, 5.883742321534], "properties": {}, "label": "Ni"}, {"species": [{"element": "Ni", "occu": 1}], "abc": [0.04787600000000014, 0.4317359999999999, 0.33336200000000005], "xyz": [-0.19649458991599966, 3.6003591870959992, 2.9422506784660007], "properties": {}, "label": "Ni"}, {"species": 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monoclinic | -6.545703 | -7.342503 | -2.187214 | 0.055446 | false | null | AVAILABLE | AVAILABLE | 0 | null | null | 1.855853 | false | true | None | AVAILABLE | AVAILABLE | true | FM | 5.999999 | 0.017485 | 3 | 4 | 1 | AVAILABLE | null | null | null | null | null | null | null | null | null | [
"O2-",
"P5+",
"Ni2.5+"
] | true | 22,828 |
mp-774336 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[8.139213, 0.0, 0.0], [0.0, 8.139213, 0.0], [0.0, 0.0, 8.139213]], "pbc": [true, true, true], "a": 8.139213, "b": 8.139213, "c": 8.139213, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 539.1967202089035}, "properties": {}, "sites": [{"species": [{"element": "Li", "occu": 1}], "abc": [0.030754999999999977, 0.969245, 0.469245], "xyz": [0.2503214958149998, 7.888891504185, 3.819285004185], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.17928100000000005, 0.679281, 0.820719], "xyz": [1.4592062458530004, 5.528812745853, 6.680006754147], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.20407699999999998, 0.29592300000000005, 0.704077], "xyz": [1.6610261714009997, 2.408580328599, 5.730632671401], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": 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"Li+",
"S2-",
"Bi3+"
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"Sr2+",
"Co2+",
"O2-",
"Na+",
"V5+"
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mp-3526 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[7.593790833558619, 0.0, 0.0], [-3.7968954167793094, 6.576415772887171, 0.0], [0.0, 0.0, 3.81759868]], "pbc": [true, true, true], "a": 7.593790833558619, "b": 7.593790833558618, "c": 3.81759868, "alpha": 90.0, "beta": 90.0, "gamma": 120.00000000000001, "volume": 190.65059486614066}, "properties": {}, "sites": [{"species": [{"element": "Er", "occu": 1}], "abc": [0.59456316, 0.0, 0.5], "xyz": [4.514988274379646, 0.0, 1.90879934], "properties": {}, "label": "Er"}, {"species": [{"element": "Er", "occu": 1}], "abc": [0.40543684, 0.40543684, 0.5], "xyz": [1.5394012795894862, 2.6663212294855323, 1.90879934], "properties": {}, "label": "Er"}, {"species": [{"element": "Er", "occu": 1}], "abc": [0.0, 0.59456316, 0.5], "xyz": [-2.257494137189823, 3.9100945434016388, 1.90879934], "properties": {}, "label": "Er"}, {"species": [{"element": "In", "occu": 1}], "abc": [0.73777548, 0.73777548, 0.0], "xyz": [2.8012563386241554, 4.851918303521404, 0.0], "properties": {}, "label": "In"}, {"species": [{"element": "In", "occu": 1}], "abc": [0.0, 0.26222451999999996, 0.0], "xyz": [-0.9956390781551542, 1.724497469365767, 0.0], "properties": {}, "label": "In"}, {"species": [{"element": "In", "occu": 1}], "abc": [0.26222451999999996, 0.0, 0.0], "xyz": [1.9912781563103084, 0.0, 0.0], "properties": {}, "label": "In"}, {"species": [{"element": "Pt", "occu": 1}], "abc": [0.3333333333333333, 0.6666666666666666, 0.0], "xyz": [0.0, 4.38427718192478, 0.0], "properties": {}, "label": "Pt"}, {"species": [{"element": "Pt", "occu": 1}], "abc": [0.6666666666666666, 0.3333333333333333, 0.0], "xyz": [3.796895416779309, 2.19213859096239, 0.0], "properties": {}, "label": "Pt"}, {"species": [{"element": "Pt", "occu": 1}], "abc": [0.0, 0.0, 0.5], "xyz": [0.0, 0.0, 1.90879934], "properties": {}, "label": "Pt"}]} | false | 189 | hexagonal | -37.1352 | -37.1352 | -1.137953 | 0 | true | -0.124079 | null | AVAILABLE | 0 | null | null | 6.396546 | false | true | None | AVAILABLE | AVAILABLE | false | NM | 0 | 0 | 0 | 0 | 0 | null | null | null | null | null | null | null | null | null | null | [] | false | 49,317 |
mp-861988 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[7.227085196666814, 0.0, 0.0], [0.0, 7.227085196666814, 0.0], [0.0, 0.0, 7.227085196666814]], "pbc": [true, true, true], "a": 7.227085196666814, "b": 7.227085196666814, "c": 7.227085196666814, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 377.47615558571175}, "properties": {}, "sites": [{"species": [{"element": "Pr", "occu": 1}], "abc": [0.5, 0.5, 0.5], "xyz": [3.613542598333407, 3.613542598333407, 3.613542598333407], "properties": {}, "label": "Pr"}, {"species": [{"element": "Pr", "occu": 1}], "abc": [0.5, 0.0, 0.0], "xyz": [3.613542598333407, 0.0, 0.0], "properties": {}, "label": "Pr"}, {"species": [{"element": "Pr", "occu": 1}], "abc": [0.0, 0.5, 0.0], "xyz": [0.0, 3.613542598333407, 0.0], "properties": {}, "label": "Pr"}, {"species": [{"element": "Pr", "occu": 1}], "abc": [0.0, 0.0, 0.5], "xyz": [0.0, 0.0, 3.613542598333407], "properties": {}, "label": "Pr"}, {"species": [{"element": "Ag", "occu": 1}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "properties": {}, "label": "Ag"}, {"species": [{"element": "Ag", "occu": 1}], "abc": [0.0, 0.5, 0.5], "xyz": [0.0, 3.613542598333407, 3.613542598333407], "properties": {}, "label": "Ag"}, {"species": [{"element": "Ag", "occu": 1}], "abc": [0.5, 0.0, 0.5], "xyz": [3.613542598333407, 0.0, 3.613542598333407], "properties": {}, "label": "Ag"}, {"species": [{"element": "Ag", "occu": 1}], "abc": [0.5, 0.5, 0.0], "xyz": [3.613542598333407, 3.613542598333407, 0.0], "properties": {}, "label": "Ag"}, {"species": [{"element": "Hg", "occu": 1}], "abc": [0.25, 0.25, 0.75], "xyz": [1.8067712991667035, 1.8067712991667035, 5.420313897500111], "properties": {}, "label": "Hg"}, {"species": [{"element": "Hg", "occu": 1}], "abc": [0.25, 0.25, 0.25], "xyz": [1.8067712991667035, 1.8067712991667035, 1.8067712991667035], "properties": {}, "label": "Hg"}, {"species": [{"element": "Hg", "occu": 1}], "abc": [0.25, 0.75, 0.25], "xyz": [1.8067712991667035, 5.420313897500111, 1.8067712991667035], "properties": {}, "label": "Hg"}, {"species": [{"element": "Hg", "occu": 1}], "abc": [0.25, 0.75, 0.75], "xyz": [1.8067712991667035, 5.420313897500111, 5.420313897500111], "properties": {}, "label": "Hg"}, {"species": [{"element": "Hg", "occu": 1}], "abc": [0.75, 0.25, 0.25], "xyz": [5.420313897500111, 1.8067712991667035, 1.8067712991667035], "properties": {}, "label": "Hg"}, {"species": [{"element": "Hg", "occu": 1}], "abc": [0.75, 0.25, 0.75], "xyz": [5.420313897500111, 1.8067712991667035, 5.420313897500111], "properties": {}, "label": "Hg"}, {"species": [{"element": "Hg", "occu": 1}], "abc": [0.75, 0.75, 0.75], "xyz": [5.420313897500111, 5.420313897500111, 5.420313897500111], "properties": {}, "label": "Hg"}, {"species": [{"element": "Hg", "occu": 1}], "abc": [0.75, 0.75, 0.25], "xyz": [5.420313897500111, 5.420313897500111, 1.8067712991667035], "properties": {}, "label": "Hg"}]} | false | 225 | cubic | -37.7835 | -2.418962 | -0.354524 | 0 | true | -0.007761 | null | AVAILABLE | 0 | null | null | 3.35232 | false | true | None | AVAILABLE | AVAILABLE | false | NM | 0 | 0 | 0 | 0 | 0 | null | null | null | null | null | null | null | null | null | null | [] | true | 62,421 |
mp-1190750 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[6.215022534130381, 0.0, 0.0], [-3.1075112670651905, 5.382367399649648, 0.0], [0.0, 0.0, 6.493925420001112]], "pbc": [true, true, true], "a": 6.215022534130381, "b": 6.215022534130381, "c": 6.493925420001112, "alpha": 90.0, "beta": 90.0, "gamma": 120.00000000000001, "volume": 217.23177136916982}, "properties": {}, "sites": [{"species": [{"element": "Er", "occu": 1}], "abc": [0.6626081599999997, 0.0, 0.75], "xyz": [4.118124645698667, 0.0, 4.870444065000834], "properties": {}, "label": "Er"}, {"species": [{"element": "Er", "occu": 1}], "abc": [0.33739184000000033, 0.33739184000000033, 0.75], "xyz": [1.048448944215857, 1.8159668405238119, 4.870444065000834], "properties": {}, "label": "Er"}, {"species": [{"element": "Er", "occu": 1}], "abc": [0.0, 0.6626081599999997, 0.75], "xyz": [-2.0590623228493334, 3.566400559125836, 4.870444065000834], "properties": {}, "label": "Er"}, 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"Er3+",
"H-"
] | false | 5,771 |
mp-1190618 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[7.610365, 0.0, 0.0], [0.0, 7.936629, 0.0], [-2.8907669999999994, 0.0, 7.106265]], "pbc": [true, true, true], "a": 7.610365, "b": 7.936629, "c": 7.67173618540901, "alpha": 90.0, "beta": 112.13606560033902, "gamma": 90.0, "volume": 429.22297930495426}, "properties": {}, "sites": [{"species": [{"element": "Rb", "occu": 1}], "abc": [0.21554799999999993, 0.490359, 0.958659], "xyz": [-1.130860846433, 3.891797459811, 6.812484898635], "properties": {}, "label": "Rb"}, {"species": [{"element": "Rb", "occu": 1}], "abc": [0.784452, 0.990359, 0.04134099999999996], "xyz": [5.850458846433001, 7.860111959810999, 0.2937801013649997], "properties": {}, "label": "Rb"}, {"species": [{"element": "Rb", "occu": 1}], "abc": [0.21837699999999993, 0.747348, 0.463719], "xyz": [0.3214250951319999, 5.931423809892, 3.295310099535], "properties": {}, "label": "Rb"}, {"species": [{"element": "Rb", "occu": 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0.654845, 0.384587], "xyz": [3.263523533921, 5.197261817505, 2.732977137555], "properties": {}, "label": "O"}]} | false | 4 | monoclinic | -5.566469 | -6.024469 | -1.869811 | 0.067228 | false | null | AVAILABLE | AVAILABLE | 0.0648 | -1.1142 | -1.179 | -1.146323 | false | false | None | AVAILABLE | AVAILABLE | true | FM | 4.003266 | 0.009327 | 1.000816 | 8 | 8 | AVAILABLE | null | null | null | null | null | null | null | null | null | [] | false | 68,232 |
mp-1025519 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[3.87508514, 0.0, 0.0], [0.0, 3.87508514, 0.0], [0.0, 0.0, 9.49674759]], "pbc": [true, true, true], "a": 3.87508514, "b": 3.87508514, "c": 9.49674759, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 142.60586688638}, "properties": {}, "sites": [{"species": [{"element": "Rb", "occu": 1}], "abc": [0.0, 0.0, 0.5], "xyz": [0.0, 0.0, 4.748373795], "properties": {}, "label": "Rb"}, {"species": [{"element": "Cu", "occu": 1}], "abc": [0.0, 0.5, 0.15738988], "xyz": [0.0, 1.93754257, 1.4946919635803892], "properties": {}, "label": "Cu"}, {"species": [{"element": "Cu", "occu": 1}], "abc": [0.0, 0.5, 0.84261012], "xyz": [0.0, 1.93754257, 8.002055626419612], "properties": {}, "label": "Cu"}, {"species": [{"element": "Cu", "occu": 1}], "abc": [0.5, 0.0, 0.15738988], "xyz": [1.93754257, 0.0, 1.4946919635803892], "properties": {}, "label": "Cu"}, {"species": [{"element": "Cu", "occu": 1}], "abc": [0.5, 0.0, 0.84261012], "xyz": [1.93754257, 0.0, 8.002055626419612], "properties": {}, "label": "Cu"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.5, 0.5, 0.28569993], "xyz": [1.93754257, 1.93754257, 2.7132201216906684], "properties": {}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.5, 0.5, 0.71430007], "xyz": [1.93754257, 1.93754257, 6.783527468309331], "properties": {}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "properties": {}, "label": "S"}]} | false | 123 | tetragonal | -10.689984 | -4.312588 | -0.588533 | 0 | true | -0.009965 | null | AVAILABLE | 0 | null | null | 4.798598 | false | true | None | AVAILABLE | AVAILABLE | false | NM | 0 | 0 | 0 | 0 | 0 | null | null | null | null | null | null | null | null | null | null | [
"S2-",
"Rb+",
"S-",
"Cu+"
] | false | 23,848 |
mp-1111011 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[8.792311109370162, 0.0, 0.0], [0.0, 8.792311109370162, 0.0], [0.0, 0.0, 8.792311109370162]], "pbc": [true, true, true], "a": 8.792311109370162, "b": 8.792311109370162, "c": 8.792311109370162, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 679.687277216949}, "properties": {}, "sites": [{"species": [{"element": "K", "occu": 1}], "abc": [0.0, 0.5, 0.0], "xyz": [0.0, 4.396155554685081, 0.0], "properties": {}, "label": "K"}, {"species": [{"element": "K", "occu": 1}], "abc": [0.0, 0.0, 0.5], "xyz": [0.0, 0.0, 4.396155554685081], "properties": {}, "label": "K"}, {"species": [{"element": "K", "occu": 1}], "abc": [0.5, 0.5, 0.5], "xyz": [4.396155554685081, 4.396155554685081, 4.396155554685081], "properties": {}, "label": "K"}, {"species": [{"element": "K", "occu": 1}], "abc": [0.5, 0.0, 0.0], "xyz": [4.396155554685081, 0.0, 0.0], "properties": {}, "label": "K"}, {"species": 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null | null | null | null | [
"Mn3+",
"K+",
"F-",
"Na+"
] | true | 119,282 |
mp-887364 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[9.881194, 0.0, 0.0], [0.0, 2.981438, 0.0], [-1.826992999999999, 0.0, 10.202348]], "pbc": [true, true, true], "a": 9.881194, "b": 2.981438, "c": 10.364642209702803, "alpha": 90.0, "beta": 100.15267110814914, "gamma": 90.0, "volume": 300.56287869788076}, "properties": {}, "sites": [{"species": [{"element": "Li", "occu": 1}], "abc": [0.24714600000000003, 0.5, 0.884651], "xyz": [0.8258463878810016, 1.490719, 9.025517360548001], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.0, 0.5, 0.0], "xyz": [0.0, 1.490719, 0.0], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.0, 0.5, 0.5], "xyz": [-0.9134964999999995, 1.490719, 5.101174], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.49888199999999994, 0.5, 0.250968], "xyz": [4.471033045884, 1.490719, 2.5604628728640004], 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| null | null | true | FM | 8.000072 | 0.053234 | 4.000036 | 2 | 1 | AVAILABLE | null | null | null | null | null | null | null | null | null | [
"O2-",
"Li+",
"Fe2+",
"F-"
] | true | 99,973 |
mp-642209 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[4.816389, 0.0, 0.0], [0.0, 8.826493999999999, 0.0], [0.0, 0.0, 9.591577]], "pbc": [true, true, true], "a": 4.816389, "b": 8.826493999999999, "c": 9.591577, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 407.75547752521004}, "properties": {}, "sites": [{"species": [{"element": "Mg", "occu": 1}], "abc": [0.7299929999999999, 0.6648610000000003, 0.7537099999999999], "xyz": [3.5159302552769995, 5.8683916273340015, 7.229267500669998], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.7259299999999999, 0.6641710000000002, 0.49822599999999995], "xyz": [3.4963612667699993, 5.862301346474, 4.778773042401999], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.2700070000000001, 0.33513899999999974, 0.2537099999999999], "xyz": [1.3004587447230005, 2.9581023726659974, 2.4334790006699984], "properties": {}, 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"abc": [0.28595200000000004, 0.541731, 0.12651099999999982], "xyz": [1.377256067328, 4.7815854211139985, 1.213439997846998], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.13741300000000012, 0.3411519999999998, 0.621593], "xyz": [0.6618344616570006, 3.0111760810879975, 5.962057122160999], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.714048, 0.458269, 0.6265109999999999], "xyz": [3.439132932672, 4.044908578885999, 6.0092284978469985], "properties": {}, "label": "O"}]} | false | 33 | orthorhombic | -6.749609 | -7.161809 | -2.779293 | 0.449163 | false | null | AVAILABLE | AVAILABLE | 1.4453 | 7.8822 | 6.4369 | 6.436897 | true | false | None | null | null | false | NM | 0.00036 | 0.000001 | 0.000045 | 0 | 0 | null | null | null | null | null | null | null | null | null | null | [
"Mg2+",
"O2-",
"Si4+"
] | true | 67,259 |
mp-862672 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[6.98558846, 0.0, 0.0], [0.0, 6.98558846, 0.0], [0.0, 0.0, 6.98558846]], "pbc": [true, true, true], "a": 6.98558846, "b": 6.98558846, "c": 6.98558846, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 340.88586216902}, "properties": {}, "sites": [{"species": [{"element": "Li", "occu": 1}], "abc": [0.0, 0.5, 0.0], "xyz": [0.0, 3.49279423, 0.0], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.0, 0.0, 0.5], "xyz": [0.0, 0.0, 3.49279423], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.5, 0.5, 0.5], "xyz": [3.49279423, 3.49279423, 3.49279423], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.5, 0.0, 0.0], "xyz": [3.49279423, 0.0, 0.0], "properties": {}, "label": "Li"}, {"species": [{"element": "Y", "occu": 1}], "abc": [0.75, 0.75, 0.25], "xyz": [5.239191345, 5.239191345, 1.746397115], "properties": {}, "label": "Y"}, {"species": [{"element": "Y", "occu": 1}], "abc": [0.25, 0.75, 0.25], "xyz": [1.746397115, 5.239191345, 1.746397115], "properties": {}, "label": "Y"}, {"species": [{"element": "Y", "occu": 1}], "abc": [0.75, 0.25, 0.75], "xyz": [5.239191345, 1.746397115, 5.239191345], "properties": {}, "label": "Y"}, {"species": [{"element": "Y", "occu": 1}], "abc": [0.25, 0.25, 0.75], "xyz": [1.746397115, 1.746397115, 5.239191345], "properties": {}, "label": "Y"}, {"species": [{"element": "Y", "occu": 1}], "abc": [0.25, 0.75, 0.75], "xyz": [1.746397115, 5.239191345, 5.239191345], "properties": {}, "label": "Y"}, {"species": [{"element": "Y", "occu": 1}], "abc": [0.75, 0.75, 0.75], "xyz": [5.239191345, 5.239191345, 5.239191345], "properties": {}, "label": "Y"}, {"species": [{"element": "Y", "occu": 1}], "abc": [0.25, 0.25, 0.25], "xyz": [1.746397115, 1.746397115, 1.746397115], "properties": {}, "label": "Y"}, {"species": [{"element": "Y", "occu": 1}], "abc": [0.75, 0.25, 0.25], "xyz": [5.239191345, 1.746397115, 1.746397115], "properties": {}, "label": "Y"}, {"species": [{"element": "Rh", "occu": 1}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "properties": {}, "label": "Rh"}, {"species": [{"element": "Rh", "occu": 1}], "abc": [0.0, 0.5, 0.5], "xyz": [0.0, 3.49279423, 3.49279423], "properties": {}, "label": "Rh"}, {"species": [{"element": "Rh", "occu": 1}], "abc": [0.5, 0.0, 0.5], "xyz": [3.49279423, 0.0, 3.49279423], "properties": {}, "label": "Rh"}, {"species": [{"element": "Rh", "occu": 1}], "abc": [0.5, 0.5, 0.0], "xyz": [3.49279423, 3.49279423, 0.0], "properties": {}, "label": "Rh"}]} | false | 225 | cubic | -17.27089 | -6.023913 | -0.45106 | 0.009756 | false | null | AVAILABLE | AVAILABLE | 0 | null | null | 3.806296 | false | true | None | AVAILABLE | AVAILABLE | false | NM | 0.000007 | 0 | 0.000007 | 0 | 0 | null | AVAILABLE | AVAILABLE | 677,399,577.009 | -1 | null | null | null | null | null | [] | true | 65,213 |
mp-29624 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[3.8872864196715797, 0.0, 0.0], [-1.9436432098357899, 3.3664887912218444, 0.0], [0.0, 0.0, 16.33597408]], "pbc": [true, true, true], "a": 3.8872864196715797, "b": 3.8872864196715793, "c": 16.33597408, "alpha": 90.0, "beta": 90.0, "gamma": 120.00000000000001, "volume": 213.78082542904397}, "properties": {}, "sites": [{"species": [{"element": "Mg", "occu": 1}], "abc": [0.3333333333333333, 0.6666666666666666, 0.59683117], "xyz": [0.0, 2.2443258608145626, 9.749818523256073], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.6666666666666667, 0.33333333333333337, 0.40316883000000003], "xyz": [1.9436432098357903, 1.1221629304072815, 6.586155556743927], "properties": {}, "label": "Mg"}, {"species": [{"element": "Al", "occu": 1}], "abc": [0.3333333333333333, 0.6666666666666666, 0.175973], "xyz": [0.0, 2.2443258608145626, 2.8746903667798396], "properties": {}, "label": "Al"}, {"species": [{"element": "Al", "occu": 1}], "abc": [0.6666666666666667, 0.33333333333333337, 0.8240270000000001], "xyz": [1.9436432098357903, 1.1221629304072815, 13.46128371322016], "properties": {}, "label": "Al"}, {"species": [{"element": "Se", "occu": 1}], "abc": [0.6666666666666666, 0.3333333333333333, 0.11174943], "xyz": [1.9436432098357899, 1.1221629304072813, 1.8255357919347743], "properties": {}, "label": "Se"}, {"species": [{"element": "Se", "occu": 1}], "abc": [0.33333333333333337, 0.6666666666666667, 0.88825057], "xyz": [0.0, 2.244325860814563, 14.510438288065226], "properties": {}, "label": "Se"}, {"species": [{"element": "Se", "occu": 1}], "abc": [0.6666666666666666, 0.3333333333333333, 0.68405651], "xyz": [1.9436432098357899, 1.1221629304072813, 11.17472941661526], "properties": {}, "label": "Se"}, {"species": [{"element": "Se", "occu": 1}], "abc": [0.33333333333333337, 0.6666666666666667, 0.31594349], "xyz": [0.0, 2.244325860814563, 5.161244663384739], "properties": {}, "label": "Se"}, {"species": [{"element": "Se", "occu": 1}], "abc": [0.0, 0.0, 0.5], "xyz": [0.0, 0.0, 8.16798704], "properties": {}, "label": "Se"}]} | false | 164 | trigonal | -11.585099 | -4.440237 | -1.303387 | 0 | true | -0.024072 | null | AVAILABLE | 1.97 | 4.5778 | 2.6078 | 2.612023 | true | false | None | null | AVAILABLE | false | NM | 0 | 0 | 0 | 0 | 0 | null | AVAILABLE | AVAILABLE | 14.828 | 0.226 | 10.23348 | 4.387344 | 5.846135 | 2.417878 | null | [
"Se2-",
"Mg2+",
"Al3+"
] | false | 44,132 |
mp-1079228 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[5.940395, 0.0, 0.0], [0.0, 5.940395, 0.0], [0.0, 0.0, 5.940395]], "pbc": [true, true, true], "a": 5.940395, "b": 5.940395, "c": 5.940395, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 209.62639784642707}, "properties": {}, "sites": [{"species": [{"element": "Ga", "occu": 1}], "abc": [0.260721, 0.260721, 0.260721], "xyz": [1.5487857247949999, 1.5487857247949999, 1.5487857247949999], "properties": {}, "label": "Ga"}, {"species": [{"element": "Ga", "occu": 1}], "abc": [0.260721, 0.739279, 0.739279], "xyz": [1.5487857247949999, 4.391609275205, 4.391609275205], "properties": {}, "label": "Ga"}, {"species": [{"element": "Ga", "occu": 1}], "abc": [0.739279, 0.260721, 0.739279], "xyz": [4.391609275205, 1.5487857247949999, 4.391609275205], "properties": {}, "label": "Ga"}, {"species": [{"element": "Ga", "occu": 1}], "abc": [0.739279, 0.739279, 0.260721], "xyz": [4.391609275205, 4.391609275205, 1.5487857247949999], "properties": {}, "label": "Ga"}, {"species": [{"element": "Bi", "occu": 1}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "properties": {}, "label": "Bi"}, {"species": [{"element": "As", "occu": 1}], "abc": [0.5, 0.5, 0.0], "xyz": [2.9701975, 2.9701975, 0.0], "properties": {}, "label": "As"}, {"species": [{"element": "As", "occu": 1}], "abc": [0.5, 0.0, 0.5], "xyz": [2.9701975, 0.0, 2.9701975], "properties": {}, "label": "As"}, {"species": [{"element": "As", "occu": 1}], "abc": [0.0, 0.5, 0.5], "xyz": [0.0, 2.9701975, 2.9701975], "properties": {}, "label": "As"}]} | false | 215 | cubic | -3.951926 | -3.951926 | -0.206521 | 0.053741 | false | null | AVAILABLE | null | 0 | null | null | 2.864287 | false | true | None | AVAILABLE | AVAILABLE | false | NM | 0.001763 | 0.000008 | 0.001763 | 0 | 0 | null | null | null | null | null | null | null | null | null | null | [
"Ga3+",
"As3-",
"Bi3-"
] | true | 52,979 |
mp-566602 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[5.716901, 0.0, 0.0], [0.0, 10.474801, 0.0], [-2.832879000000002, 0.0, 5.546020999999999]], "pbc": [true, true, true], "a": 5.716901, "b": 10.474801, "c": 6.227644206365839, "alpha": 90.0, "beta": 117.05771147121122, "gamma": 90.0, "volume": 332.1145956801002}, "properties": {}, "sites": [{"species": [{"element": "La", "occu": 1}], "abc": [0.003835, 0.66338, 0.49901799999999996], "xyz": [-1.391733297487001, 6.94877348738, 2.767564307377999], "properties": {}, "label": "La"}, {"species": [{"element": "La", "occu": 1}], "abc": [0.996165, 0.16338000000000008, 0.0009820000000000384], "xyz": [5.692194797487, 1.7113729873800008, 0.005446192622000212], "properties": {}, "label": "La"}, {"species": [{"element": "La", "occu": 1}], "abc": [0.003835, 0.83662, 0.999018], "xyz": [-2.8081727974870017, 8.76342801262, 5.540574807377999], "properties": {}, "label": "La"}, {"species": [{"element": "La", "occu": 1}], "abc": [0.996165, 0.33662000000000003, 0.500982], "xyz": [4.275755297486999, 3.5260275126200002, 2.7784566926219996], "properties": {}, "label": "La"}, {"species": [{"element": "Mn", "occu": 1}], "abc": [0.0, 0.5, 0.0], "xyz": [0.0, 5.2374005, 0.0], "properties": {}, "label": "Mn"}, {"species": [{"element": "Mn", "occu": 1}], "abc": [0.5, 0.0, 0.5], "xyz": [1.442010999999999, 0.0, 2.7730104999999994], "properties": {}, "label": "Mn"}, {"species": [{"element": "Mn", "occu": 1}], "abc": [0.0, 0.0, 0.5], "xyz": [-1.416439500000001, 0.0, 2.7730104999999994], "properties": {}, "label": "Mn"}, {"species": [{"element": "Mn", "occu": 1}], "abc": [0.5, 0.5, 0.0], "xyz": [2.8584505, 5.2374005, 0.0], "properties": {}, "label": "Mn"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.23042, 0.37355800000000006, 0.956023], "xyz": [-1.3910091517970016, 3.9129457119580002, 5.3021236344829985], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.767862, 0.12653899999999996, 0.543002], "xyz": [2.851532072903999, 1.3254708437389995, 3.0115004950419992], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.204677, 0.0018620000000000303, 0.937226], "xyz": [-1.4849297076770018, 0.019504079462000317, 5.197875077745999], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.7695799999999999, 0.6264419999999999, 0.043977000000000044], "xyz": [4.275031151797, 6.561855288041999, 0.2438973655170002], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.23213799999999996, 0.873461, 0.456998], "xyz": [0.03248992709599885, 9.149330156261, 2.5345205049579995], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.795323, 0.501862, 0.562774], "xyz": [2.952512207676999, 5.256904579462, 3.1211564222539994], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.23042, 0.12644199999999994, 0.45602300000000007], "xyz": [0.025430348202998942, 1.3244547880419992, 2.529113134483], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.767862, 0.37346100000000004, 0.043001999999999985], "xyz": [4.267971572904, 3.9119296562610004, 0.23848999504199986], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.795323, 0.998138, 0.062774], "xyz": [4.368951707677, 10.455296920537998, 0.34814592225399993], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.204677, 0.49813799999999997, 0.4372259999999999], "xyz": [-0.06849020767700043, 5.217896420538, 2.424864577745999], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.7695799999999999, 0.8735580000000001, 0.543977], "xyz": [2.8585916517969987, 9.150346211958, 3.0169078655169996], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.23213799999999996, 0.626539, 0.956998], "xyz": [-1.3839495729040023, 6.562871343738999, 5.3075310049579985], "properties": {}, "label": "O"}]} | false | 14 | monoclinic | -7.75778 | -8.50358 | -2.712617 | 0.420068 | false | null | AVAILABLE | AVAILABLE | 1.6926 | 5.0624 | 3.3698 | 3.344397 | false | false | None | null | AVAILABLE | true | FM | 16.000344 | 0.048177 | 4.000086 | 2 | 2 | AVAILABLE | null | null | null | null | null | null | null | null | null | [
"O2-",
"Mn3+",
"La3+"
] | true | 37,049 |
mp-1042313 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[6.844385, 0.0, 0.0], [0.0, 7.117705, 0.0], [-2.464863, 0.0, 8.370177]], "pbc": [true, true, true], "a": 6.844385, "b": 7.117705, "c": 8.725560877106869, "alpha": 90.0, "beta": 106.40873041603955, "gamma": 90.0, "volume": 407.76416541333776}, "properties": {}, "sites": [{"species": [{"element": "Ca", "occu": 1}], "abc": [0.878854, 0.128489, 0.3599159999999999], "xyz": [5.128071503282, 0.9145467977449999, 3.012560625131999], "properties": {}, "label": "Ca"}, {"species": [{"element": "Ca", "occu": 1}], "abc": [0.12114599999999998, 0.628489, 0.6400840000000001], "xyz": [-0.7485495032820003, 4.473399297745, 5.357616374868001], "properties": {}, "label": "Ca"}, {"species": [{"element": "W", "occu": 1}], "abc": [0.10727399999999998, 0.151268, 0.7919529999999999], "xyz": [-1.2178310909489998, 1.07668099994, 6.628786785680999], "properties": {}, "label": "W"}, {"species": [{"element": "W", "occu": 1}], "abc": [0.892726, 0.651268, 0.2080470000000001], "xyz": [5.5973530909489995, 4.635533499939999, 1.7413902143190008], "properties": {}, "label": "W"}, {"species": [{"element": "W", "occu": 1}], "abc": [0.6709309999999999, 0.679276, 0.7956329999999999], "xyz": [2.6309837291559997, 4.83488618158, 6.659589037040999], "properties": {}, "label": "W"}, {"species": [{"element": "W", "occu": 1}], "abc": [0.32906900000000006, 0.179276, 0.20436700000000008], "xyz": [1.748538270844, 1.27603368158, 1.7105879629590006], "properties": {}, "label": "W"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.380946, 0.352793, 0.35233599999999987], "xyz": [1.7388811182420005, 2.511076500065, 2.949114683471999], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.619054, 0.852793, 0.6476640000000001], "xyz": [2.6406408817579994, 6.069929000065, 5.421062316528001], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.946918, 0.782276, 0.3976749999999999], "xyz": [5.500856961905001, 5.56800979658, 3.328610138474999], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.05308199999999996, 0.28227599999999997, 0.6023250000000001], "xyz": [-1.1213349619050004, 2.0091572965799998, 5.041566861525001], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.549274, 0.028695, 0.24971399999999994], "xyz": [3.1439319273080004, 0.204242544975, 2.0901503793779996], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.45072599999999996, 0.528695, 0.750286], "xyz": [1.235590072692, 3.763095044975, 6.280026620622], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.8013399999999999, 0.424122, 0.24583699999999994], "xyz": [4.878724950569, 3.01877528001, 2.0576992031489993], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.19866000000000006, 0.924122, 0.754163], "xyz": [-0.49920295056899944, 6.57762778001, 6.312477796851001], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.10186499999999998, 0.057208, 0.21688699999999994], "xyz": [0.16260653654400015, 0.40718966764000003, 1.8153825789989995], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.898135, 0.557208, 0.7831130000000001], "xyz": [4.216915463456001, 3.9660421676400004, 6.5547944210010005], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.28137900000000005, 0.261992, 0.9838409999999999], "xyz": [-0.499167071867999, 1.86478176836, 8.234923309856999], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.718621, 0.761992, 0.016159000000000145], "xyz": [4.878689071868, 5.42363426836, 0.1352536901430012], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.877224, 0.108823, 0.8332099999999999], "xyz": [3.95031028701, 0.774570011215, 6.974115178169999], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.122776, 0.608823, 0.1667900000000001], "xyz": [0.4292117129899997, 4.333422511215, 1.396061821830001], "properties": {}, "label": "O"}]} | false | 4 | monoclinic | -7.185081 | -8.553581 | -2.294811 | 0.214159 | false | null | AVAILABLE | AVAILABLE | 4.2676 | 2.3733 | -1.8943 | -1.778262 | false | false | None | AVAILABLE | AVAILABLE | false | NM | 0.001218 | 0.000003 | 0.000609 | 0 | 0 | null | null | null | null | null | null | null | null | null | null | [
"Ca2+",
"W6+",
"O2-"
] | true | 67,985 |
mp-27924 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[3.8269935648835753, 0.0, 0.0], [-1.9134967824417877, 3.3142736473087466, 0.0], [0.0, 0.0, 30.22459611217205]], "pbc": [true, true, true], "a": 3.8269935648835753, "b": 3.8269935648835753, "c": 30.22459611217205, "alpha": 90.0, "beta": 90.0, "gamma": 120.00000000000001, "volume": 383.35982820390245}, "properties": {}, "sites": [{"species": [{"element": "Tb", "occu": 1}], "abc": [0.6666666666666666, 0.3333333333333333, 0.21237468333333337], "xyz": [1.9134967824417877, 1.1047578824362487, 6.418939028200438], "properties": {}, "label": "Tb"}, {"species": [{"element": "Tb", "occu": 1}], "abc": [0.0, 0.0, 0.12095864999999995], "xyz": [0.0, 0.0, 3.6559263425235784], "properties": {}, "label": "Tb"}, {"species": [{"element": "Tb", "occu": 1}], "abc": [0.33333333333333326, 0.6666666666666666, 0.5457080166666667], "xyz": [-2.220446049250313e-16, 2.2095157648724975, 16.493804398924453], "properties": {}, "label": "Tb"}, {"species": [{"element": "Tb", "occu": 1}], "abc": [0.6666666666666666, 0.3333333333333333, 0.45429198333333326], "xyz": [1.9134967824417877, 1.1047578824362487, 13.730791713247594], "properties": {}, "label": "Tb"}, {"species": [{"element": "Tb", "occu": 1}], "abc": [0.0, 0.0, 0.87904135], "xyz": [0.0, 0.0, 26.568669769648473], "properties": {}, "label": "Tb"}, {"species": [{"element": "Tb", "occu": 1}], "abc": [0.3333333333333333, 0.6666666666666666, 0.7876253166666666], "xyz": [0.0, 2.2095157648724975, 23.80565708397161], "properties": {}, "label": "Tb"}, {"species": [{"element": "Br", "occu": 1}], "abc": [0.3333333333333333, 0.6666666666666666, 0.27514894666666667], "xyz": [0.0, 2.2095157648724975, 8.316265783689568], "properties": {}, "label": "Br"}, {"species": [{"element": "Br", "occu": 1}], "abc": [0.3333333333333333, 0.6666666666666667, 0.05818438666666664], "xyz": [-2.220446049250313e-16, 2.209515764872498, 1.758599587034448], "properties": {}, "label": "Br"}, {"species": [{"element": "Br", "occu": 1}], "abc": [0.0, 0.0, 0.60848228], "xyz": [0.0, 0.0, 18.391131154413586], "properties": {}, "label": "Br"}, {"species": [{"element": "Br", "occu": 1}], "abc": [0.0, 0.0, 0.39151771999999996], "xyz": [0.0, 0.0, 11.833464957758464], "properties": {}, "label": "Br"}, {"species": [{"element": "Br", "occu": 1}], "abc": [0.6666666666666666, 0.33333333333333326, 0.9418156133333333], "xyz": [1.9134967824417877, 1.1047578824362487, 28.4659965251376], "properties": {}, "label": "Br"}, {"species": [{"element": "Br", "occu": 1}], "abc": [0.6666666666666666, 0.3333333333333335, 0.7248510533333332], "xyz": [1.9134967824417872, 1.1047578824362494, 21.908330328482478], "properties": {}, "label": "Br"}]} | false | 166 | trigonal | -23.695884 | -23.695884 | -1.506983 | 0 | true | -0.06488 | null | AVAILABLE | 0 | null | null | 2.477963 | false | true | None | AVAILABLE | AVAILABLE | true | FM | 1.673688 | 0.013098 | 0.836844 | 2 | 1 | AVAILABLE | null | null | null | null | null | null | null | null | null | [
"Tb+",
"Br-"
] | false | 6,534 |
mp-1207973 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[4.825688076851129, 0.0, 0.0], [-2.4128440384255647, 4.179168465292751, 0.0], [0.0, 0.0, 5.8882784]], "pbc": [true, true, true], "a": 4.825688076851129, "b": 4.825688076851129, "c": 5.8882784, "alpha": 90.0, "beta": 90.0, "gamma": 120.00000000000001, "volume": 118.7510504940519}, "properties": {}, "sites": [{"species": [{"element": "U", "occu": 1}], "abc": [0.0, 0.0, 0.5], "xyz": [0.0, 0.0, 2.9441392], "properties": {}, "label": "U"}, {"species": [{"element": "U", "occu": 1}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "properties": {}, "label": "U"}, {"species": [{"element": "Ga", "occu": 1}], "abc": [0.3333333333333333, 0.6666666666666666, 0.75], "xyz": [0.0, 2.786112310195167, 4.4162088], "properties": {}, "label": "Ga"}, {"species": [{"element": "Ga", "occu": 1}], "abc": [0.6666666666666667, 0.33333333333333337, 0.25], "xyz": [2.4128440384255647, 1.3930561550975837, 1.4720696], "properties": {}, "label": "Ga"}, {"species": [{"element": "Au", "occu": 1}], "abc": [0.6666666666666666, 0.3333333333333333, 0.75], "xyz": [2.4128440384255647, 1.3930561550975835, 4.4162088], "properties": {}, "label": "Au"}, {"species": [{"element": "Au", "occu": 1}], "abc": [0.33333333333333337, 0.6666666666666667, 0.25], "xyz": [0.0, 2.7861123101951675, 1.4720696], "properties": {}, "label": "Au"}]} | false | 194 | hexagonal | -47.789513 | -47.789513 | -0.466256 | 0 | true | -0.050539 | null | null | 0 | null | null | 7.964831 | false | true | None | AVAILABLE | AVAILABLE | true | FM | 6.253008 | 0.052656 | 3.126504 | 2 | 1 | AVAILABLE | null | null | null | null | null | null | null | null | null | [] | true | 52,198 |
mp-760322 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[16.952804, 0.0, 0.0], [0.0, 9.80215, 0.0], [-0.011308999999999665, 0.0, 13.956523]], "pbc": [true, true, true], "a": 16.952804, "b": 9.80215, "c": 13.956527581852516, "alpha": 90.0, "beta": 90.04642688072806, "gamma": 90.0, "volume": 2319.2102443445433}, "properties": {}, "sites": [{"species": [{"element": "Li", "occu": 1}], "abc": [0.6138535, 0.7048865, 0.3088780000000001], "xyz": [10.403044968912, 6.909403205974999, 4.310862911194001], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.8411039999999999, 0.06869199999999998, 0.31040199999999996], "xyz": [14.255560919397999, 0.6733292877999997, 4.332132652246], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.548303, 0.22643399999999994, 0.307956], "xyz": [9.291790617208001, 2.219540033099999, 4.297994996988001], "properties": {}, "label": "Li"}, 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[0.5812859533300028, 3.142559763662, 7.604563274531999], "properties": {}, "label": "O"}]} | false | 14 | monoclinic | -6.451276 | -6.768353 | -2.25615 | 0.017421 | false | null | AVAILABLE | null | 5.3586 | 6.2146 | 0.856 | 0.945993 | false | false | None | AVAILABLE | AVAILABLE | false | NM | 0.000039 | 0 | 0.000005 | 0 | 0 | null | null | null | null | null | null | null | null | null | null | [
"Ca2+",
"B3+",
"O2-",
"H+"
] | false | 108,270 |
mp-1084761 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[7.266974, 0.0, 0.0], [0.0, 7.266974, 0.0], [0.0, 0.0, 3.280804]], "pbc": [true, true, true], "a": 7.266974, "b": 7.266974, "c": 3.280804, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 173.25568682723508}, "properties": {}, "sites": [{"species": [{"element": "Cr", "occu": 1}], "abc": [0.659323, 0.159323, 0.5], "xyz": [4.791283098602, 1.157796098602, 1.640402], "properties": {}, "label": "Cr"}, {"species": [{"element": "Cr", "occu": 1}], "abc": [0.340677, 0.840677, 0.5], "xyz": [2.475690901398, 6.1091779013980005, 1.640402], "properties": {}, "label": "Cr"}, {"species": [{"element": "Cr", "occu": 1}], "abc": [0.159323, 0.340677, 0.5], "xyz": [1.157796098602, 2.475690901398, 1.640402], "properties": {}, "label": "Cr"}, {"species": [{"element": "Cr", "occu": 1}], "abc": [0.840677, 0.659323, 0.5], "xyz": [6.1091779013980005, 4.791283098602, 1.640402], "properties": {}, "label": "Cr"}, {"species": [{"element": "In", "occu": 1}], "abc": [0.5, 0.5, 0.0], "xyz": [3.633487, 3.633487, 0.0], "properties": {}, "label": "In"}, {"species": [{"element": "In", "occu": 1}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "properties": {}, "label": "In"}, {"species": [{"element": "Pd", "occu": 1}], "abc": [0.13718699999999995, 0.637187, 0.0], "xyz": [0.9969343621379997, 4.630421362138, 0.0], "properties": {}, "label": "Pd"}, {"species": [{"element": "Pd", "occu": 1}], "abc": [0.862813, 0.36281300000000005, 0.0], "xyz": [6.270039637862, 2.6365526378620006, 0.0], "properties": {}, "label": "Pd"}, {"species": [{"element": "Pd", "occu": 1}], "abc": [0.637187, 0.862813, 0.0], "xyz": [4.630421362138, 6.270039637862, 0.0], "properties": {}, "label": "Pd"}, {"species": [{"element": "Pd", "occu": 1}], "abc": [0.36281300000000005, 0.13718699999999995, 0.0], "xyz": [2.6365526378620006, 0.9969343621379997, 0.0], "properties": {}, "label": "Pd"}]} | false | 127 | tetragonal | -6.344736 | -19.611969 | 0.117268 | 0.448402 | false | null | AVAILABLE | null | 0 | null | null | 5.843269 | false | true | None | AVAILABLE | AVAILABLE | true | FM | 15.05457 | 0.086892 | 7.527285 | 4 | 1 | AVAILABLE | null | null | null | null | null | null | null | null | null | [] | false | 25,328 |
mp-1206035 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[5.7164479188479005, 0.0, 0.0], [-2.8582239594239502, 4.950589117132966, 0.0], [0.0, 0.0, 9.963255]], "pbc": [true, true, true], "a": 5.7164479188479005, "b": 5.7164479188479005, "c": 9.963255, "alpha": 90.0, "beta": 90.0, "gamma": 120.00000000000001, "volume": 281.95797296253517}, "properties": {}, "sites": [{"species": [{"element": "Rb", "occu": 1}], "abc": [0.6666666666666666, 0.3333333333333333, 0.75], "xyz": [2.8582239594239502, 1.6501963723776554, 7.47244125], "properties": {}, "label": "Rb"}, {"species": [{"element": "Rb", "occu": 1}], "abc": [0.33333333333333337, 0.6666666666666667, 0.25], "xyz": [0.0, 3.300392744755311, 2.49081375], "properties": {}, "label": "Rb"}, {"species": [{"element": "Sb", "occu": 1}], "abc": [0.6666666666666666, 0.3333333333333333, 0.10416899999999996], "xyz": [2.8582239594239502, 1.6501963723776554, 1.0378623100949995], "properties": {}, "label": "Sb"}, {"species": [{"element": "Sb", "occu": 1}], "abc": [0.33333333333333337, 0.6666666666666667, 0.895831], "xyz": [0.0, 3.300392744755311, 8.925392689905001], "properties": {}, "label": "Sb"}, {"species": [{"element": "Sb", "occu": 1}], "abc": [0.3333333333333333, 0.6666666666666666, 0.604169], "xyz": [0.0, 3.3003927447553107, 6.019489810095], "properties": {}, "label": "Sb"}, {"species": [{"element": "Sb", "occu": 1}], "abc": [0.6666666666666667, 0.33333333333333337, 0.39583100000000004], "xyz": [2.8582239594239507, 1.6501963723776556, 3.9437651899050006], "properties": {}, "label": "Sb"}, {"species": [{"element": "Sb", "occu": 1}], "abc": [0.0, 0.0, 0.75], "xyz": [0.0, 0.0, 7.47244125], "properties": {}, "label": "Sb"}, {"species": [{"element": "Sb", "occu": 1}], "abc": [0.0, 0.0, 0.25], "xyz": [0.0, 0.0, 2.49081375], "properties": {}, "label": "Sb"}]} | false | 194 | hexagonal | -2.978753 | -3.122753 | 0.219131 | 0.525956 | false | null | AVAILABLE | null | 0 | 4.3273 | 4.3471 | 4.342684 | false | true | None | null | AVAILABLE | false | NM | 0.600462 | 0.00213 | 0.300231 | 0 | 0 | null | null | null | null | null | null | null | null | null | null | [
"Rb+",
"Sb0.33333333-"
] | true | 10,895 |
mp-1186882 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[9.83316, 0.0, 0.0], [0.0, 9.83316, 0.0], [0.0, 0.0, 9.83316]], "pbc": [true, true, true], "a": 9.83316, "b": 9.83316, "c": 9.83316, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 950.7784234788984}, "properties": {}, "sites": [{"species": [{"element": "Rb", "occu": 1}], "abc": [0.25, 0.75, 0.75], "xyz": [2.45829, 7.37487, 7.37487], "properties": {}, "label": "Rb"}, {"species": [{"element": "Rb", "occu": 1}], "abc": [0.25, 0.25, 0.75], "xyz": [2.45829, 2.45829, 7.37487], "properties": {}, "label": "Rb"}, {"species": [{"element": "Rb", "occu": 1}], "abc": [0.5, 0.0, 0.0], "xyz": [4.91658, 0.0, 0.0], "properties": {}, "label": "Rb"}, {"species": [{"element": "Rb", "occu": 1}], "abc": [0.25, 0.25, 0.25], "xyz": [2.45829, 2.45829, 2.45829], "properties": {}, "label": "Rb"}, {"species": [{"element": "Rb", "occu": 1}], "abc": [0.25, 0.75, 0.25], "xyz": [2.45829, 7.37487, 2.45829], "properties": {}, "label": "Rb"}, {"species": [{"element": "Rb", "occu": 1}], "abc": [0.5, 0.5, 0.5], "xyz": [4.91658, 4.91658, 4.91658], "properties": {}, "label": "Rb"}, {"species": [{"element": "Rb", "occu": 1}], "abc": [0.75, 0.75, 0.25], "xyz": [7.37487, 7.37487, 2.45829], "properties": {}, "label": "Rb"}, {"species": [{"element": "Rb", "occu": 1}], "abc": [0.75, 0.25, 0.25], "xyz": [7.37487, 2.45829, 2.45829], "properties": {}, "label": "Rb"}, {"species": [{"element": "Rb", "occu": 1}], "abc": [0.0, 0.0, 0.5], "xyz": [0.0, 0.0, 4.91658], "properties": {}, "label": "Rb"}, {"species": [{"element": "Rb", "occu": 1}], "abc": [0.75, 0.25, 0.75], "xyz": [7.37487, 2.45829, 7.37487], "properties": {}, "label": "Rb"}, {"species": [{"element": "Rb", "occu": 1}], "abc": [0.75, 0.75, 0.75], "xyz": [7.37487, 7.37487, 7.37487], "properties": {}, "label": "Rb"}, {"species": [{"element": "Rb", "occu": 1}], "abc": [0.0, 0.5, 0.0], "xyz": [0.0, 4.91658, 0.0], "properties": {}, "label": "Rb"}, {"species": [{"element": "Zr", "occu": 1}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "properties": {}, "label": "Zr"}, {"species": [{"element": "Zr", "occu": 1}], "abc": [0.0, 0.5, 0.5], "xyz": [0.0, 4.91658, 4.91658], "properties": {}, "label": "Zr"}, {"species": [{"element": "Zr", "occu": 1}], "abc": [0.5, 0.0, 0.5], "xyz": [4.91658, 0.0, 4.91658], "properties": {}, "label": "Zr"}, {"species": [{"element": "Zr", "occu": 1}], "abc": [0.5, 0.5, 0.0], "xyz": [4.91658, 4.91658, 0.0], "properties": {}, "label": "Zr"}]} | false | 225 | cubic | -1.850318 | -1.850318 | 1.022008 | 1.022008 | false | null | AVAILABLE | null | 0 | null | null | 0.665488 | false | true | None | AVAILABLE | AVAILABLE | true | FM | 3.779906 | 0.015902 | 3.779906 | 1 | 1 | AVAILABLE | null | null | null | null | null | null | null | null | null | [] | true | 15,506 |
mp-1247175 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[6.974679748582296, 0.0, 0.0], [0.0, 7.157241408810939, 0.0], [0.0, 0.0, 10.094833085636136]], "pbc": [true, true, true], "a": 6.974679748582296, "b": 7.157241408810939, "c": 10.094833085636136, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 503.9286841588786}, "properties": {}, "sites": [{"species": [{"element": "Mg", "occu": 1}], "abc": [0.5, 0.25, 0.3754945], "xyz": [3.487339874291148, 1.7893103522027347, 3.790554302074398], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.5, 0.75, 0.6245054999999999], "xyz": [3.487339874291148, 5.367931056608204, 6.304278783561737], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.0, 0.75, 0.8754945000000001], "xyz": [0.0, 5.367931056608204, 8.837970844892467], "properties": {}, "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1}], "abc": [0.0, 0.25, 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"xyz": [3.487339874291148, 0.0, 0.0], "properties": {}, "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1}], "abc": [0.5, 0.5, 0.0], "xyz": [3.487339874291148, 3.5786207044054694, 0.0], "properties": {}, "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1}], "abc": [0.0, 0.5, 0.5], "xyz": [0.0, 3.5786207044054694, 5.047416542818068], "properties": {}, "label": "Fe"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.5, 0.982396, 0.22999750000000013], "xyz": [3.487339874291148, 7.031245331050231, 2.3217863726135985], "properties": {}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.21061550000000012, 0.75, 0.49049400000000004], "xyz": [1.4689756625875354, 5.367931056608204, 4.951455059506011], "properties": {}, "label": "S"}, {"species": [{"element": "S", "occu": 1}], "abc": [0.7893844999999999, 0.75, 0.49049400000000004], "xyz": [5.50570408599476, 5.367931056608204, 4.951455059506011], "properties": {}, "label": "S"}, {"species": [{"element": "S", 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"Mg2+",
"S2-",
"Fe3+",
"V3+"
] | true | 129,389 |
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"Li+"
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"Si4+",
"S6+",
"O2-",
"Nb5+",
"Ca2+",
"Na+"
] | true | 154,597 |
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"N3-",
"H+",
"Se2+",
"C4+",
"Br-",
"S2-"
] | false | 150,567 |
mp-684606 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[4.022151514522978, 0.0, 0.0], [-2.011075757261489, 3.4832853894469533, 0.0], [0.0, 0.0, 194.82032787376426]], "pbc": [true, true, true], "a": 4.022151514522978, "b": 4.022151514522978, "c": 194.82032787376426, "alpha": 90.0, "beta": 90.0, "gamma": 120.00000000000001, "volume": 2729.491552234049}, "properties": {}, "sites": [{"species": [{"element": "Cu", "occu": 1}], "abc": [0.6666666666666666, 0.3333333333333333, 0.021032333333333295], "xyz": [2.011075757261489, 1.161095129815651, 4.097526075950293], "properties": {}, "label": "Cu"}, {"species": [{"element": "Cu", "occu": 1}], "abc": [0.0, 0.0, 0.012270666666666617], "xyz": [0.0, 0.0, 2.39057530322966], "properties": {}, "label": "Cu"}, {"species": [{"element": "Cu", "occu": 1}], "abc": [0.3333333333333333, 0.6666666666666666, 0.05443899999999999], "xyz": [0.0, 2.322190259631302, 10.60582382911985], "properties": {}, "label": 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"Cu2+",
"Cu+",
"Se2-",
"Se-"
] | true | 5,593 |
mp-1191123 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[8.17154128, 0.0, 0.0], [0.0, 8.17154128, 0.0], [0.0, 0.0, 4.84626535]], "pbc": [true, true, true], "a": 8.17154128, "b": 8.17154128, "c": 4.84626535, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 323.6049435765021}, "properties": {}, "sites": [{"species": [{"element": "Sm", "occu": 1}], "abc": [0.5, 0.5, 0.0], "xyz": [4.08577064, 4.08577064, 0.0], "properties": {}, "label": "Sm"}, {"species": [{"element": "Sm", "occu": 1}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "properties": {}, "label": "Sm"}, {"species": [{"element": "In", "occu": 1}], "abc": [0.12432407999999995, 0.62432408, 0.0], "xyz": [1.0159193518180218, 5.101689991818022, 0.0], "properties": {}, "label": "In"}, {"species": [{"element": "In", "occu": 1}], "abc": [0.87567592, 0.37567592000000005, 0.0], "xyz": [7.1556219281819775, 3.0698512881819777, 0.0], "properties": {}, "label": "In"}, {"species": [{"element": "In", "occu": 1}], "abc": [0.37567592000000005, 0.12432407999999995, 0.0], "xyz": [3.0698512881819777, 1.0159193518180218, 0.0], "properties": {}, "label": "In"}, {"species": [{"element": "In", "occu": 1}], "abc": [0.62432408, 0.87567592, 0.0], "xyz": [5.101689991818022, 7.1556219281819775, 0.0], "properties": {}, "label": "In"}, {"species": [{"element": "Ni", "occu": 1}], "abc": [0.0, 0.5, 0.5], "xyz": [0.0, 4.08577064, 2.423132675], "properties": {}, "label": "Ni"}, {"species": [{"element": "Ni", "occu": 1}], "abc": [0.5, 0.0, 0.5], "xyz": [4.08577064, 0.0, 2.423132675], "properties": {}, "label": "Ni"}, {"species": [{"element": "Ni", "occu": 1}], "abc": [0.56521005, 0.7079324, 0.5], "xyz": [4.618637255445864, 5.784898830049472, 2.423132675], "properties": {}, "label": "Ni"}, {"species": [{"element": "Ni", "occu": 1}], "abc": [0.43478995, 0.2920676, 0.5], "xyz": [3.5529040245541355, 2.3866424499505277, 2.423132675], "properties": {}, "label": "Ni"}, {"species": [{"element": "Ni", "occu": 1}], "abc": [0.93478995, 0.20793240000000002, 0.5], "xyz": [7.638674664554135, 1.6991281900494721, 2.423132675], "properties": {}, "label": "Ni"}, {"species": [{"element": "Ni", "occu": 1}], "abc": [0.06521005000000013, 0.7920676, 0.5], "xyz": [0.532866615445865, 6.472413089950527, 2.423132675], "properties": {}, "label": "Ni"}, {"species": [{"element": "Ni", "occu": 1}], "abc": [0.7079324, 0.43478995, 0.5], "xyz": [5.784898830049472, 3.5529040245541355, 2.423132675], "properties": {}, "label": "Ni"}, {"species": [{"element": "Ni", "occu": 1}], "abc": [0.2920676, 0.56521005, 0.5], "xyz": [2.3866424499505277, 4.618637255445864, 2.423132675], "properties": {}, "label": "Ni"}, {"species": [{"element": "Ni", "occu": 1}], "abc": [0.20793240000000002, 0.06521005000000013, 0.5], "xyz": [1.6991281900494721, 0.532866615445865, 2.423132675], "properties": {}, "label": "Ni"}, {"species": [{"element": "Ni", "occu": 1}], "abc": [0.7920676, 0.93478995, 0.5], "xyz": [6.472413089950527, 7.638674664554135, 2.423132675], "properties": {}, "label": "Ni"}, {"species": [{"element": "Ni", "occu": 1}], "abc": [0.32364187, 0.82364187, 0.74725078], "xyz": [2.6446529006413932, 6.730423540641393, 3.6213755628744733], "properties": {}, "label": "Ni"}, {"species": [{"element": "Ni", "occu": 1}], "abc": [0.67635813, 0.17635813, 0.74725078], "xyz": [5.526888379358606, 1.4411177393586063, 3.6213755628744733], "properties": {}, "label": "Ni"}, {"species": [{"element": "Ni", "occu": 1}], "abc": [0.17635813, 0.32364187, 0.74725078], "xyz": [1.4411177393586063, 2.6446529006413932, 3.6213755628744733], "properties": {}, "label": "Ni"}, {"species": [{"element": "Ni", "occu": 1}], "abc": [0.82364187, 0.67635813, 0.74725078], "xyz": [6.730423540641393, 5.526888379358606, 3.6213755628744733], "properties": {}, "label": "Ni"}, {"species": [{"element": "Ni", "occu": 1}], "abc": [0.67635813, 0.17635813, 0.25274922], "xyz": [5.526888379358606, 1.4411177393586063, 1.224889787125527], "properties": {}, "label": "Ni"}, {"species": [{"element": "Ni", "occu": 1}], "abc": [0.32364187, 0.82364187, 0.25274922], "xyz": [2.6446529006413932, 6.730423540641393, 1.224889787125527], "properties": {}, "label": "Ni"}, {"species": [{"element": "Ni", "occu": 1}], "abc": [0.82364187, 0.67635813, 0.25274922], "xyz": [6.730423540641393, 5.526888379358606, 1.224889787125527], "properties": {}, "label": "Ni"}, {"species": [{"element": "Ni", "occu": 1}], "abc": [0.17635813, 0.32364187, 0.25274922], "xyz": [1.4411177393586063, 2.6446529006413932, 1.224889787125527], "properties": {}, "label": "Ni"}]} | false | 127 | tetragonal | -15.427297 | -15.427297 | -0.200167 | 0.008099 | false | null | AVAILABLE | null | 0 | null | null | 7.770278 | false | true | None | null | null | true | FiM | 6.483022 | 0.020034 | 3.241511 | 20 | 4 | AVAILABLE | null | null | null | null | null | null | null | null | null | [] | false | 25,151 |
mp-22775 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[9.355257875686732, 0.0, 0.0], [0.0, 9.355257875686732, 0.0], [0.0, 0.0, 9.355257875686732]], "pbc": [true, true, true], "a": 9.355257875686732, "b": 9.355257875686732, "c": 9.355257875686732, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 818.7801205064767}, "properties": {}, "sites": [{"species": [{"element": "Sr", "occu": 1}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "properties": {}, "label": "Sr"}, {"species": [{"element": "Sr", "occu": 1}], "abc": [0.5, 0.5, 0.5], "xyz": [4.677628937843366, 4.677628937843366, 4.677628937843366], "properties": {}, "label": "Sr"}, {"species": [{"element": "Sb", "occu": 1}], "abc": [0.3432085600000001, 0.1589586300000002, 0.0], "xyz": [3.210804583943103, 1.4870989752158752, 0.0], "properties": {}, "label": "Sb"}, {"species": [{"element": "Sb", "occu": 1}], "abc": [0.5, 0.1567914399999999, 0.6589586300000002], "xyz": 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"Ru2.5+",
"Sr2+",
"Sb-"
] | false | 52,468 |
mp-1219389 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[4.223737, 0.0, 0.0], [0.0, 4.267139, 0.0], [0.0, 0.0, 15.812468000000033]], "pbc": [true, true, true], "a": 4.223737, "b": 4.267139, "c": 15.812468000000033, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 284.9924256456484}, "properties": {}, "sites": [{"species": [{"element": "Sm", "occu": 1}], "abc": [0.0, 0.5, 0.39683399999999996], "xyz": [0.0, 2.1335695, 6.274924926312012], "properties": {}, "label": "Sm"}, {"species": [{"element": "Sm", "occu": 1}], "abc": [0.5, 0.0, 0.10062349999999995], "xyz": [2.1118685, 0.0, 1.5911058737980024], "properties": {}, "label": "Sm"}, {"species": [{"element": "Sm", "occu": 1}], "abc": [0.0, 0.0, 0.8968339999999999], "xyz": [0.0, 0.0, 14.181158926312028], "properties": {}, "label": "Sm"}, {"species": [{"element": "Sm", "occu": 1}], "abc": [0.5, 0.5, 0.6006235], "xyz": [2.1118685, 2.1335695, 9.497339873798019], "properties": {}, "label": "Sm"}, {"species": [{"element": "Fe", "occu": 1}], "abc": [0.0, 0.5, 0.19563299999999995], "xyz": [0.0, 2.1335695, 3.0934405522440054], "properties": {}, "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1}], "abc": [0.0, 0.0, 0.695633], "xyz": [0.0, 0.0, 10.999674552244022], "properties": {}, "label": "Fe"}, {"species": [{"element": "Ge", "occu": 1}], "abc": [0.0, 0.5, 0.04828749999999997], "xyz": [0.0, 2.1335695, 0.7635445485500011], "properties": {}, "label": "Ge"}, {"species": [{"element": "Ge", "occu": 1}], "abc": [0.5, 0.0, 0.44182849999999996], "xyz": [2.1118685, 0.0, 6.986399017738014], "properties": {}, "label": "Ge"}, {"species": [{"element": "Ge", "occu": 1}], "abc": [0.0, 0.0, 0.25711749999999994], "xyz": [0.0, 0.0, 4.065662240990007], "properties": {}, "label": "Ge"}, {"species": [{"element": "Ge", "occu": 1}], "abc": [0.5, 0.5, 0.25367599999999996], "xyz": [2.1118685, 2.1335695, 4.011243632368008], "properties": {}, "label": "Ge"}, {"species": [{"element": "Ge", "occu": 1}], "abc": [0.0, 0.0, 0.5482874999999999], "xyz": [0.0, 0.0, 8.669778548550017], "properties": {}, "label": "Ge"}, {"species": [{"element": "Ge", "occu": 1}], "abc": [0.5, 0.5, 0.9418285], "xyz": [2.1118685, 2.1335695, 14.89263301773803], "properties": {}, "label": "Ge"}, {"species": [{"element": "Ge", "occu": 1}], "abc": [0.0, 0.5, 0.7571174999999999], "xyz": [0.0, 2.1335695, 11.971896240990024], "properties": {}, "label": "Ge"}, {"species": [{"element": "Ge", "occu": 1}], "abc": [0.5, 0.0, 0.753676], "xyz": [2.1118685, 0.0, 11.917477632368024], "properties": {}, "label": "Ge"}]} | false | 38 | orthorhombic | -5.794203 | -5.794203 | -0.594303 | 0.004721 | false | null | AVAILABLE | null | 0 | null | null | 4.094222 | false | true | None | null | null | true | FM | 1.270777 | 0.008918 | 1.270777 | 1 | 1 | AVAILABLE | null | null | null | null | null | null | null | null | null | [] | true | 68,735 |
mp-676749 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[6.381057238685699, 0.0, 0.0], [-3.1905286193428495, 5.526157671704397, 0.0], [0.0, 0.0, 5.981325620000088]], "pbc": [true, true, true], "a": 6.381057238685699, "b": 6.381057238685699, "c": 5.981325620000088, "alpha": 90.0, "beta": 90.0, "gamma": 120.00000000000001, "volume": 210.9178608886663}, "properties": {}, "sites": [{"species": [{"element": "Li", "occu": 1}], "abc": [0.6666666666666666, 0.3333333333333333, 0.0], "xyz": [3.1905286193428495, 1.842052557234799, 0.0], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.33333333333333337, 0.6666666666666667, 0.0], "xyz": [0.0, 3.684105114469599, 0.0], "properties": {}, "label": "Li"}, {"species": [{"element": "U", "occu": 1}], "abc": [0.0, 0.0, 0.5], "xyz": [0.0, 0.0, 2.990662810000044], "properties": {}, "label": "U"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.0, 0.6649244899999998, 0.24181784000000006], "xyz": [-2.1214606150469475, 3.6744775715176323, 1.4463912417650824], "properties": {}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.0, 0.33507551000000024, 0.7581821599999999], "xyz": [-1.069068004295902, 1.8516801001867649, 4.534934378235006], "properties": {}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.6649244899999998, 0.0, 0.24181784000000006], "xyz": [4.242921230093895, 0.0, 1.4463912417650824], "properties": {}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.6649244899999998, 0.6649244899999998, 0.7581821599999999], "xyz": [2.1214606150469475, 3.6744775715176323, 4.534934378235006], "properties": {}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.33507551000000024, 0.33507551000000024, 0.24181784000000006], "xyz": [1.069068004295902, 1.8516801001867649, 1.4463912417650824], "properties": {}, "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1}], "abc": [0.33507551000000024, 0.0, 0.7581821599999999], "xyz": [2.138136008591804, 0.0, 4.534934378235006], "properties": {}, "label": "Cl"}]} | false | 162 | trigonal | -15.555198 | -15.555198 | -2.040744 | 0.012093 | false | null | AVAILABLE | AVAILABLE | 0.1981 | 2.8577 | 2.6596 | 2.70764 | false | false | None | null | null | true | FM | 2 | 0.009482 | 2 | 1 | 1 | AVAILABLE | null | null | null | null | null | null | null | null | null | [
"Cl-",
"Li+",
"U4+"
] | true | 40,629 |
mp-2230246 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[7.583890674883343, 0.0, 0.0], [0.0, 3.08509826, 0.0], [-3.2948999911298373, 0.0, 10.205755106680826]], "pbc": [true, true, true], "a": 7.583890674883343, "b": 3.08509826, "c": 10.724448855260077, "alpha": 90.0, "beta": 107.89253124470022, "gamma": 90.0, "volume": 238.78454134297627}, "properties": {}, "sites": [{"species": [{"element": "Mg", "occu": 1}], "abc": [0.68156192, 0.5, 0.83461069], "xyz": [2.41893233436572, 1.54254913, 8.517832311557907], "properties": {}, "label": "Mg"}, {"species": [{"element": "Fe", "occu": 1}], "abc": [0.04161247000000001, 0.0, 0.03070975], "xyz": [0.21439886818926346, 0.0, 0.3134161878873915], "properties": {}, "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1}], "abc": [0.6360738499999998, 0.0, 0.33446834], "xyz": [3.721874809052934, 0.0, 3.4135019689780584], "properties": {}, "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1}], "abc": [0.32469405000000007, 0.0, 0.68257318], "xyz": [0.21343381325764144, 0.0, 6.966174717468371], "properties": {}, "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1}], "abc": [0.21886306999999983, 0.5, 0.32790241], "xyz": [0.5794279478488868, 1.54254913, 3.3464916953504495], "properties": {}, "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1}], "abc": [0.90427547, 0.5, 0.59752805], "xyz": [4.889131137813924, 1.54254913, 6.098224947672535], "properties": {}, "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1}], "abc": [0.4313947800000001, 0.5, 0.99082665], "xyz": [0.006976128939145454, 1.54254913, 10.112134143072955], "properties": {}, "label": "Fe"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.4678008899999998, 0.5, 0.3358574], "xyz": [2.441134263092237, 1.54254913, 3.4276783751665447], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.17353154000000015, 0.5, 0.68690744], "xyz": [-0.9472470899588721, 1.54254913, 7.010409113597054], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.11578815999999992, 0.0, 0.22037181], "xyz": [0.15202167207163375, 0.0, 2.2490607252759967], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.7667360900000002, 0.0, 0.51950852], "xyz": [4.1031140651076425, 0.0, 5.301976730954198], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.50075923, 0.0, 0.8633715], "xyz": [0.952980507067009, 0.0, 8.811358095087684], "properties": {}, "label": "O"}, {"species": [{"element": "O", "occu": 1}], "abc": [0.17141610000000007, 0.5, 0.99593677], "xyz": [-1.9815110923240078, 1.54254913, 10.164286776358708], "properties": {}, "label": "O"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.83998175, 0.5, 0.02166191], "xyz": [6.298955933830336, 1.54254913, 0.22107614860296043], "properties": {}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.23373497, 0.0, 0.47130756], "xyz": [0.21970918411371265, 0.0, 4.81004953728728], "properties": {}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.8490675700000001, 0.0, 0.82460248], "xyz": [3.722252922431219, 0.0, 8.415690971241673], "properties": {}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.53299874, 0.0, 0.1284709], "xyz": [3.61890540674013, 0.0, 1.3111425437348816], "properties": {}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.7984860199999999, 0.5, 0.3073676], "xyz": [5.042885178589114, 1.54254913, 3.1369184533282297], "properties": {}, "label": "F"}, {"species": [{"element": "F", "occu": 1}], "abc": [0.50530436, 0.5, 0.65472305], "xyz": [1.674926052144396, 1.54254913, 6.681943110999145], "properties": {}, "label": "F"}]} | false | 6 | monoclinic | -5.962193 | -7.037456 | -2.109401 | 0.209341 | false | null | AVAILABLE | null | 0.9506 | 3.1412 | 2.1906 | 2.208779 | false | false | None | null | null | true | FM | 27.999999 | 0.117261 | 27.999999 | 11 | 12 | AVAILABLE | null | null | null | null | null | null | null | null | null | [
"F-",
"Mg2+",
"O2-",
"Fe2+",
"Fe3+"
] | true | 126,683 |
mp-2716316 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[9.089104487795513, 0.0, 0.0], [4.542970166532982, 7.9003752757788135, 0.0], [0.004221426011259796, 0.04892317724074593, 22.669385421258422]], "pbc": [true, true, true], "a": 9.089104487795513, "b": 9.113424572143332, "c": 22.669438605207514, "alpha": 89.88748923785485, "beta": 89.98933057410102, "gamma": 60.09971172098101, "volume": 1627.828184344088}, "properties": {}, "sites": [{"species": [{"element": "Na", "occu": 1}], "abc": [0.007194710000000271, 0.63535748, 0.75827427], "xyz": [2.955004546400012, 5.05665971278144, 17.189611681653375], "properties": {}, "label": "Na"}, {"species": [{"element": "Na", "occu": 1}], "abc": [0.36983310999999996, 0.62030161, 0.25251601], "xyz": [6.180529465971621, 4.912969388683147, 5.724382755728346], "properties": {}, "label": "Na"}, {"species": [{"element": "Na", "occu": 1}], "abc": [0.010522450000000183, 0.36748603000000013, 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"O2-",
"P5+",
"Ta5+",
"Si4+",
"Y3+",
"Na+"
] | true | 154,476 |
mp-1009539 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[4.362114, 0.0, 0.0], [0.0, 4.362114, 0.0], [0.0, 0.0, 4.362114]], "pbc": [true, true, true], "a": 4.362114, "b": 4.362114, "c": 4.362114, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 83.00247334711514}, "properties": {}, "sites": [{"species": [{"element": "Os", "occu": 1}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "properties": {}, "label": "Os"}, {"species": [{"element": "Os", "occu": 1}], "abc": [0.0, 0.5, 0.5], "xyz": [0.0, 2.181057, 2.181057], "properties": {}, "label": "Os"}, {"species": [{"element": "Os", "occu": 1}], "abc": [0.5, 0.0, 0.5], "xyz": [2.181057, 0.0, 2.181057], "properties": {}, "label": "Os"}, {"species": [{"element": "Os", "occu": 1}], "abc": [0.5, 0.5, 0.0], "xyz": [2.181057, 2.181057, 0.0], "properties": {}, "label": "Os"}, {"species": [{"element": "C", "occu": 1}], "abc": [0.5, 0.0, 0.0], "xyz": [2.181057, 0.0, 0.0], "properties": {}, "label": "C"}, {"species": [{"element": "C", "occu": 1}], "abc": [0.5, 0.5, 0.5], "xyz": [2.181057, 2.181057, 2.181057], "properties": {}, "label": "C"}, {"species": [{"element": "C", "occu": 1}], "abc": [0.0, 0.0, 0.5], "xyz": [0.0, 0.0, 2.181057], "properties": {}, "label": "C"}, {"species": [{"element": "C", "occu": 1}], "abc": [0.0, 0.5, 0.0], "xyz": [0.0, 2.181057, 0.0], "properties": {}, "label": "C"}]} | false | 225 | cubic | -8.836198 | -8.836198 | 1.391819 | 1.391819 | false | null | AVAILABLE | AVAILABLE | 0 | null | null | 8.996526 | false | true | None | AVAILABLE | AVAILABLE | false | NM | 0.009325 | 0.000449 | 0.009325 | 0 | 0 | null | AVAILABLE | AVAILABLE | -4.909 | 0.74 | null | null | null | null | null | [
"Os2-",
"C2+"
] | true | 15,500 |
mp-696129 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[8.770902, 0.0, 0.0], [0.0, 8.770902, 0.0], [0.0, 0.0, 12.618974]], "pbc": [true, true, true], "a": 8.770902, "b": 8.770902, "c": 12.618974, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 970.7615414286195}, "properties": {}, "sites": [{"species": [{"element": "Li", "occu": 1}], "abc": [0.230944, 0.273468, 0.295039], "xyz": [2.025587191488, 2.3985610281359997, 3.7230894699859998], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.769056, 0.726532, 0.295039], "xyz": [6.745314808511999, 6.372340971863999, 3.7230894699859998], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.273468, 0.769056, 0.795039], "xyz": [2.3985610281359997, 6.745314808511999, 10.032576469986001], "properties": {}, "label": "Li"}, {"species": [{"element": "Li", "occu": 1}], "abc": [0.726532, 0.230944, 0.795039], "xyz": 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| 0.000004 | 0.001768 | 0 | 0 | null | null | null | null | null | null | null | null | null | null | [
"P4+",
"S-",
"Si4+",
"S2-",
"Li+"
] | true | 88,380 |