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{
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{
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{
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{
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{
"id": "mp-1519688",
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"structure_string": "Ba1 Ca1 Nd1 Nb1 O6\n1.0\n0.000000 -4.318595 -4.318595\n4.318595 -0.000000 -4.318595\n4.318595 -4.318595 -0.000000\nBa Ca Nd Nb O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Ca\n0.500000 0.500000 0.500000 Nd\n0.000000 0.000000 0.000000 Nb\n0.767114 0.232886 0.232886 O\n0.232886 0.767114 0.767114 O\n0.767114 0.232886 0.767114 O\n0.232886 0.767114 0.232886 O\n0.767114 0.767114 0.232886 O\n0.232886 0.232886 0.767114 O\n",
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{
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{
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{
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{
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{
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"structure_string": "Ce18 Se36\n1.0\n11.333869 0.000000 14.882213\n11.333869 0.000000 -14.882213\n-11.333869 15.196551 -0.000000\nCe Se\n18 36\ndirect\n0.322693 0.073903 0.622042 Ce\n0.451861 0.700651 0.377958 Ce\n0.299349 0.548139 0.622042 Ce\n0.926097 0.677307 0.377958 Ce\n0.677307 0.926097 0.377958 Ce\n0.548139 0.299349 0.622042 Ce\n0.700651 0.451861 0.377958 Ce\n0.073903 0.322693 0.622042 Ce\n0.215741 0.215741 0.821244 Ce\n0.394497 0.394497 0.178756 Ce\n0.605503 0.605503 0.821244 Ce\n0.784259 0.784259 0.178756 Ce\n0.074376 0.074376 0.371365 Ce\n0.703011 0.703011 0.628635 Ce\n0.296989 0.296989 0.371365 Ce\n0.925624 0.925624 0.628635 Ce\n0.250000 0.750000 0.500000 Ce\n0.750000 0.250000 0.500000 Ce\n0.319778 0.923105 0.608883 Se\n0.314222 0.710896 0.391117 Se\n0.289104 0.685778 0.608883 Se\n0.076895 0.680222 0.391117 Se\n0.680222 0.076895 0.391117 Se\n0.685778 0.289104 0.608883 Se\n0.710896 0.314222 0.391117 Se\n0.923105 0.319778 0.608883 Se\n0.183960 0.035299 0.472253 Se\n0.563046 0.711707 0.527747 Se\n0.288293 0.436954 0.472253 Se\n0.964701 0.816040 0.527747 Se\n0.816040 0.964701 0.527747 Se\n0.436954 0.288293 0.472253 Se\n0.711707 0.563046 0.527747 Se\n0.035299 0.183960 0.472253 Se\n0.322074 0.170301 0.769176 Se\n0.401125 0.552898 0.230824 Se\n0.447102 0.598875 0.769176 Se\n0.829699 0.677926 0.230824 Se\n0.677926 0.829699 0.230824 Se\n0.598875 0.447102 0.769176 Se\n0.552898 0.401125 0.230824 Se\n0.170301 0.322074 0.769176 Se\n0.474567 0.168949 0.643516 Se\n0.525433 0.831051 0.356484 Se\n0.168949 0.474567 0.643516 Se\n0.831051 0.525433 0.356484 Se\n0.926987 0.926987 0.235519 Se\n0.691468 0.691468 0.764481 Se\n0.308532 0.308532 0.235519 Se\n0.073013 0.073013 0.764481 Se\n0.311177 0.311177 -0.000000 Se\n0.688823 0.688823 -0.000000 Se\n0.153715 0.153715 0.307431 Se\n0.846285 0.846285 0.692569 Se\n",
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"structure_string": "Li12 Cu4 O12\n1.0\n8.795861 0.000000 0.000000\n0.000000 8.795861 0.000000\n0.000000 0.000000 3.629570\nLi Cu O\n12 4 12\ndirect\n0.334669 0.665331 0.500000 Li\n0.834669 0.834669 0.000000 Li\n0.665331 0.334669 0.500000 Li\n0.165331 0.165331 0.000000 Li\n0.141493 0.603006 0.000000 Li\n0.103006 0.358507 0.500000 Li\n0.896994 0.641493 0.500000 Li\n0.858507 0.396994 0.000000 Li\n0.358507 0.103006 0.500000 Li\n0.641493 0.896994 0.500000 Li\n0.603006 0.141493 0.000000 Li\n0.396994 0.858507 0.000000 Li\n0.613624 0.613624 0.000000 Cu\n0.113624 0.886376 0.500000 Cu\n0.886376 0.113624 0.500000 Cu\n0.386376 0.386376 0.000000 Cu\n0.601047 0.398953 0.000000 O\n0.898953 0.898953 0.500000 O\n0.398953 0.601047 0.000000 O\n0.101047 0.101047 0.500000 O\n0.387083 0.177069 0.000000 O\n0.677069 0.112917 0.500000 O\n0.322931 0.887083 0.500000 O\n0.612917 0.822931 0.000000 O\n0.112917 0.677069 0.500000 O\n0.887083 0.322931 0.500000 O\n0.177069 0.387083 0.000000 O\n0.822931 0.612917 0.000000 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
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"Cu",
"O"
],
"chemical_system": "Cu-Li-O",
"density": 3.1309604312862986,
"density_atomic": 0.09971170430740108,
"volume": 280.80956187128083,
"volume_molar": 6.039552529795651,
"formula_full": "Li12 Cu4 O12",
"formula_reduced": "Li3CuO3",
"formula_anonymous": "AB3C3",
"energy": -148.55834464,
"energy_per_atom": -5.305655165714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -140.31434464,
"band_gap": 0.9644,
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"is_magnetic": false,
"total_magnetization": 0.0007087,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:12.821000Z",
"spacegroup": 136
},
{
"id": "mp-505400",
"created_at": "2022-09-04T14:41:03.826067Z",
"structure_string": "Ba2 Zr4 F20\n1.0\n7.946168 3.111860 0.000000\n-7.946168 3.111860 0.000000\n0.000000 2.552154 8.543925\nBa Zr F\n2 4 20\ndirect\n0.430262 0.569738 0.750000 Ba\n0.569738 0.430262 0.250000 Ba\n0.341762 0.032245 0.903513 Zr\n0.967755 0.658238 0.596487 Zr\n0.658238 0.967755 0.096487 Zr\n0.032245 0.341762 0.403513 Zr\n0.137127 0.552878 0.573886 F\n0.447122 0.862873 0.926114 F\n0.862873 0.447122 0.426114 F\n0.552878 0.137127 0.073886 F\n0.696613 0.303387 0.750000 F\n0.303387 0.696613 0.250000 F\n0.199272 0.800728 0.750000 F\n0.800728 0.199272 0.250000 F\n0.971216 0.244623 0.935833 F\n0.755377 0.028784 0.564167 F\n0.028784 0.755377 0.064167 F\n0.244623 0.971216 0.435833 F\n0.260232 0.374657 0.498330 F\n0.625343 0.739768 0.001670 F\n0.739768 0.625343 0.501670 F\n0.374657 0.260232 0.998330 F\n0.295938 0.168283 0.740839 F\n0.831717 0.704062 0.759161 F\n0.704062 0.831717 0.259161 F\n0.168283 0.295938 0.240839 F\n",
"nsites": 26,
"nelements": 3,
"elements": [
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"Zr",
"F"
],
"chemical_system": "Ba-F-Zr",
"density": 4.0066260143780275,
"density_atomic": 0.0615330060330951,
"volume": 422.5374587748254,
"volume_molar": 9.786846358133444,
"formula_full": "Ba2 Zr4 F20",
"formula_reduced": "BaZr2F10",
"formula_anonymous": "AB2C10",
"energy": -182.73661249,
"energy_per_atom": -7.028331249615385,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -173.49661249,
"band_gap": 5.756399999999999,
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"is_magnetic": false,
"total_magnetization": 0.0003323,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:12.721000Z",
"spacegroup": 15
}
]
}