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{
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{
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{
"id": "mp-567195",
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"structure_string": "Ce4 Ga24 Ni2\n1.0\n6.040756 0.000000 0.000000\n0.000000 6.040756 0.000000\n0.000000 0.000000 15.564614\nCe Ga Ni\n4 24 2\ndirect\n0.000000 0.500000 0.756993 Ce\n0.000000 0.500000 0.243007 Ce\n0.500000 0.000000 0.243007 Ce\n0.500000 0.000000 0.756993 Ce\n0.675949 0.175949 0.427445 Ga\n0.175949 0.675949 0.572555 Ga\n0.000000 0.000000 0.338568 Ga\n0.749732 0.750268 0.083813 Ga\n0.749732 0.249732 0.916187 Ga\n0.750268 0.250268 0.083813 Ga\n0.249732 0.250268 0.916187 Ga\n0.500000 0.500000 0.817793 Ga\n0.824051 0.324051 0.572555 Ga\n0.250268 0.750268 0.916187 Ga\n0.000000 0.000000 0.817793 Ga\n0.824051 0.675949 0.427445 Ga\n0.324051 0.824051 0.427445 Ga\n0.500000 0.500000 0.338568 Ga\n0.500000 0.500000 0.182207 Ga\n0.249732 0.749732 0.083813 Ga\n0.675949 0.824051 0.572555 Ga\n0.750268 0.749732 0.916187 Ga\n0.324051 0.175949 0.572555 Ga\n0.250268 0.249732 0.083813 Ga\n0.500000 0.500000 0.661432 Ga\n0.175949 0.324051 0.427445 Ga\n0.000000 0.000000 0.182207 Ga\n0.000000 0.000000 0.661432 Ga\n0.000000 0.500000 0.000000 Ni\n0.500000 0.000000 0.000000 Ni\n",
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{
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"structure_string": "Ba4 Mn4 Fe4 F28\n1.0\n11.135759 0.000000 0.000000\n0.000000 5.658071 0.000000\n0.000000 0.771755 9.322035\nBa Mn Fe F\n4 4 4 28\ndirect\n0.668526 0.235404 0.460070 Ba\n0.168526 0.764596 0.039930 Ba\n0.331474 0.764596 0.539930 Ba\n0.831474 0.235404 0.960070 Ba\n0.435971 0.183933 0.881343 Mn\n0.935971 0.816067 0.618657 Mn\n0.064029 0.183933 0.381343 Mn\n0.564029 0.816067 0.118657 Mn\n0.619751 0.690563 0.735100 Fe\n0.380249 0.309437 0.264900 Fe\n0.119751 0.309437 0.764900 Fe\n0.880249 0.690563 0.235100 Fe\n0.905397 0.705898 0.026918 F\n0.405397 0.294102 0.473082 F\n0.094603 0.294102 0.973082 F\n0.594603 0.705898 0.526918 F\n0.145895 0.344652 0.559008 F\n0.645895 0.655348 0.940992 F\n0.854105 0.655348 0.440992 F\n0.354105 0.344652 0.059008 F\n0.238112 0.103719 0.289304 F\n0.738112 0.896281 0.210696 F\n0.761888 0.896281 0.710696 F\n0.261888 0.103719 0.789304 F\n0.713172 0.405752 0.718158 F\n0.213172 0.594248 0.781842 F\n0.286828 0.594248 0.281842 F\n0.786828 0.405752 0.218158 F\n0.969650 0.496153 0.746396 F\n0.469650 0.503847 0.753604 F\n0.030350 0.503847 0.253604 F\n0.530350 0.496153 0.246396 F\n0.601746 0.138140 0.989826 F\n0.101746 0.861860 0.510174 F\n0.398254 0.861860 0.010174 F\n0.898254 0.138140 0.489826 F\n0.515263 0.976999 0.717788 F\n0.015263 0.023001 0.782212 F\n0.484737 0.023001 0.282212 F\n0.984737 0.976999 0.217788 F\n",
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{
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"structure_string": "Si4 Mo6\n1.0\n6.633200 0.000000 0.000000\n0.000000 6.633200 0.000000\n0.000000 0.000000 3.296760\nSi Mo\n4 6\ndirect\n0.134245 0.634245 0.000000 Si\n0.865755 0.365755 0.000000 Si\n0.634245 0.865755 0.000000 Si\n0.365755 0.134245 0.000000 Si\n0.500000 0.500000 0.000000 Mo\n0.000000 0.000000 0.000000 Mo\n0.661257 0.161257 0.500000 Mo\n0.338743 0.838743 0.500000 Mo\n0.161257 0.338743 0.500000 Mo\n0.838743 0.661257 0.500000 Mo\n",
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"formula_full": "Si4 Mo6",
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{
"id": "mp-1185427",
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"structure_string": "Lu3 Al1\n1.0\n4.662507 0.000000 0.000000\n0.000000 4.662507 0.000000\n0.000000 0.000000 4.662507\nLu Al\n3 1\ndirect\n0.000000 0.500000 0.500000 Lu\n0.500000 0.000000 0.500000 Lu\n0.500000 0.500000 0.000000 Lu\n0.000000 0.000000 0.000000 Al\n",
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{
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{
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"structure_string": "Cs2 Nb1 Au1 F6\n1.0\n0.000000 5.028617 5.028617\n5.028617 0.000000 5.028617\n5.028617 5.028617 0.000000\nCs Nb Au F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.000000 0.000000 0.000000 Nb\n0.500000 0.500000 0.500000 Au\n0.807335 0.192665 0.192665 F\n0.192665 0.192665 0.807335 F\n0.192665 0.807335 0.807335 F\n0.192665 0.807335 0.192665 F\n0.807335 0.192665 0.807335 F\n0.807335 0.807335 0.192665 F\n",
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{
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{
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"volume": 73.33492142065357,
"volume_molar": 11.040830485467874,
"formula_full": "Pu1 Al3",
"formula_reduced": "PuAl3",
"formula_anonymous": "AB3",
"energy": -26.55067842,
"energy_per_atom": -6.637669605,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -26.55067842,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.4600579,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:12.679000Z",
"spacegroup": 221
},
{
"id": "mp-1224207",
"created_at": "2022-09-04T14:40:59.349864Z",
"structure_string": "Hg1 C1 N1 O3\n1.0\n-0.011481 -0.006628 -4.044146\n-5.835965 0.020989 -0.009589\n-2.936159 5.085577 0.000000\nHg C N O\n1 1 1 3\ndirect\n0.953292 0.002839 0.998580 Hg\n0.453715 0.002594 0.998703 C\n0.996604 0.331885 0.334058 N\n0.995887 0.457937 0.458071 O\n0.995887 0.457937 0.083992 O\n0.997615 0.080208 0.459896 O\n",
"nsites": 6,
"nelements": 4,
"elements": [
"Hg",
"C",
"N",
"O"
],
"chemical_system": "C-Hg-N-O",
"density": 3.8070113949275006,
"density_atomic": 0.050092988277952576,
"volume": 119.77724240980808,
"volume_molar": 12.021923560608432,
"formula_full": "Hg1 C1 N1 O3",
"formula_reduced": "HgCNO3",
"formula_anonymous": "ABCD3",
"energy": -30.84975137,
"energy_per_atom": -5.141625228333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -28.78875137,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9999988,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:11.888000Z",
"spacegroup": 156
}
]
}