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{
"id": "mp-1205271",
"created_at": "2022-09-04T14:40:36.225900Z",
"structure_string": "Na8 Cu4 P16 H72 N16 O60\n1.0\n6.445836 0.000000 0.000000\n0.000000 14.723626 0.000000\n0.000000 0.000000 19.054994\nNa Cu P H N O\n8 4 16 72 16 60\ndirect\n0.704279 0.250000 0.748160 Na\n0.204279 0.250000 0.751840 Na\n0.295721 0.750000 0.251840 Na\n0.795721 0.750000 0.248160 Na\n0.671046 0.250000 0.336796 Na\n0.171046 0.250000 0.163204 Na\n0.328954 0.750000 0.663204 Na\n0.828954 0.750000 0.836796 Na\n0.499580 0.250000 0.027841 Cu\n0.999580 0.250000 0.472159 Cu\n0.500420 0.750000 0.972159 Cu\n0.000420 0.750000 0.527841 Cu\n0.548874 0.060769 0.107098 P\n0.048874 0.439231 0.392902 P\n0.451126 0.560769 0.892902 P\n0.951126 0.939231 0.607098 P\n0.451126 0.939231 0.892902 P\n0.951126 0.560769 0.607098 P\n0.548874 0.439231 0.107098 P\n0.048874 0.060769 0.392902 P\n0.724828 0.081247 0.961672 P\n0.224828 0.418753 0.538328 P\n0.275172 0.581247 0.038328 P\n0.775172 0.918753 0.461672 P\n0.275172 0.918753 0.038328 P\n0.775172 0.581247 0.461672 P\n0.724828 0.418753 0.961672 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O\n0.545440 0.750000 0.344252 O\n0.632706 0.250000 0.469562 O\n0.132706 0.250000 0.030438 O\n0.367294 0.750000 0.530438 O\n0.867294 0.750000 0.969562 O\n0.563465 0.083935 0.310976 O\n0.063465 0.416065 0.189024 O\n0.436535 0.583935 0.689024 O\n0.936535 0.916065 0.810976 O\n0.436535 0.916065 0.689024 O\n0.936535 0.583935 0.810976 O\n0.563465 0.416065 0.310976 O\n0.063465 0.083935 0.189024 O\n0.788874 0.250000 0.211950 O\n0.288874 0.250000 0.288050 O\n0.211126 0.750000 0.788050 O\n0.711126 0.750000 0.711950 O\n",
"nsites": 176,
"nelements": 6,
"elements": [
"Na",
"Cu",
"P",
"H",
"N",
"O"
],
"chemical_system": "Cu-H-N-Na-O-P",
"density": 2.0111981331257995,
"density_atomic": 0.09732173048511722,
"volume": 1808.4347567875864,
"volume_molar": 6.187868557188188,
"formula_full": "Na8 Cu4 P16 H72 N16 O60",
"formula_reduced": "Na2CuP4H18N4O15",
"formula_anonymous": "AB2C4D4E15F18",
"energy": -1045.16549588,
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"energy_uncorrected": -998.16949588,
"band_gap": 1.1201,
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"is_magnetic": true,
"total_magnetization": 4.0546972,
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"updated_at": "2021-11-28T01:34:55.890000Z",
"spacegroup": 62
},
{
"id": "mp-652856",
"created_at": "2022-09-04T14:42:37.599621Z",
"structure_string": "Tl32 Zn16 C64 N64\n1.0\n0.000000 12.593985 12.593985\n12.593985 0.000000 12.593985\n12.593985 12.593985 0.000000\nTl Zn C N\n32 16 64 64\ndirect\n0.938433 0.184700 0.938433 Tl\n0.433619 0.977025 0.687774 Tl\n0.187774 0.477025 0.933619 Tl\n0.184700 0.938433 0.938433 Tl\n0.938433 0.938433 0.938433 Tl\n0.687774 0.433619 0.977025 Tl\n0.438433 0.438433 0.684700 Tl\n0.684700 0.438433 0.438433 Tl\n0.901581 0.977025 0.433619 Tl\n0.977025 0.433619 0.901581 Tl\n0.401581 0.477025 0.187774 Tl\n0.933619 0.401581 0.187774 Tl\n0.977025 0.901581 0.687774 Tl\n0.477025 0.401581 0.933619 Tl\n0.901581 0.687774 0.977025 Tl\n0.438433 0.684700 0.438433 Tl\n0.438433 0.438433 0.438433 Tl\n0.187774 0.933619 0.401581 Tl\n0.901581 0.433619 0.687774 Tl\n0.401581 0.187774 0.933619 Tl\n0.433619 0.687774 0.901581 Tl\n0.477025 0.187774 0.401581 Tl\n0.933619 0.477025 0.401581 Tl\n0.401581 0.933619 0.477025 Tl\n0.687774 0.977025 0.901581 Tl\n0.938433 0.938433 0.184700 Tl\n0.187774 0.401581 0.477025 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"elements": [
"Tl",
"Zn",
"C",
"N"
],
"chemical_system": "C-N-Tl-Zn",
"density": 3.8455778330709647,
"density_atomic": 0.044054792196323425,
"volume": 3995.025086389762,
"volume_molar": 13.66966102839222,
"formula_full": "Tl32 Zn16 C64 N64",
"formula_reduced": "Tl2Zn(CN)4",
"formula_anonymous": "AB2C4D4",
"energy": -1198.79832987,
"energy_per_atom": -6.811354146988637,
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"updated_at": "2021-11-28T01:36:00.798000Z",
"spacegroup": 219
},
{
"id": "mp-1200037",
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"updated_at": "2021-11-28T01:37:26.120000Z",
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{
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{
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"elements": [
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"density": 2.497743935010324,
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"updated_at": "2021-11-28T01:36:56.340000Z",
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},
{
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"updated_at": "2021-11-28T01:37:56.719000Z",
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},
{
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{
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{
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"elements": [
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"updated_at": "2021-11-28T01:35:53.171000Z",
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},
{
"id": "mp-738639",
"created_at": "2022-09-04T14:42:52.507827Z",
"structure_string": "Ba42 Ir24 Pd9 O99\n1.0\n10.283278 0.006152 0.001864\n-5.136311 8.896353 0.000000\n0.005931 0.003424 30.582915\nBa Ir Pd O\n42 24 9 99\ndirect\n0.656893 0.006980 0.000157 Ba\n0.343107 0.350087 0.999843 Ba\n0.000000 0.637786 0.000000 Ba\n0.333995 0.024728 0.929472 Ba\n0.689089 0.666005 0.929467 Ba\n0.989296 0.320450 0.930777 Ba\n0.666005 0.690732 0.070528 Ba\n0.010704 0.331154 0.069223 Ba\n0.310911 0.976916 0.070533 Ba\n0.326315 0.330191 0.857832 Ba\n0.995039 0.661953 0.854387 Ba\n0.670829 0.999126 0.858025 Ba\n0.673685 0.003875 0.142168 Ba\n0.329171 0.328296 0.141975 Ba\n0.004961 0.666913 0.145613 Ba\n0.675986 0.669669 0.781397 Ba\n0.005122 0.338374 0.787980 Ba\n0.332741 0.001320 0.784082 Ba\n0.324014 0.993683 0.218603 Ba\n0.667259 0.668579 0.215918 Ba\n0.994878 0.333253 0.212020 Ba\n0.312035 0.335046 0.711134 Ba\n0.007017 0.677203 0.710162 Ba\n0.667306 0.976290 0.711236 Ba\n0.687965 0.023011 0.288866 Ba\n0.332694 0.308984 0.288764 Ba\n0.992983 0.670186 0.289838 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"updated_at": "2021-11-28T01:35:55.833000Z",
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}
]
}