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{
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"structure_string": "Cs4 Zr2 Cu6 F24\n1.0\n7.255041 0.000000 0.000000\n0.000000 7.907239 0.000000\n0.000000 0.754715 10.401202\nCs Zr Cu F\n4 2 6 24\ndirect\n0.750000 0.987769 0.149418 Cs\n0.250000 0.012231 0.850582 Cs\n0.750000 0.447587 0.375680 Cs\n0.250000 0.552413 0.624320 Cs\n0.250000 0.702494 0.239770 Zr\n0.750000 0.297506 0.760230 Zr\n0.250000 0.218595 0.228934 Cu\n0.750000 0.781405 0.771066 Cu\n0.000000 0.500000 0.000000 Cu\n0.500000 0.500000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.500000 0.000000 0.500000 Cu\n0.057126 0.295147 0.105347 F\n0.557126 0.704853 0.894653 F\n0.942874 0.704853 0.894653 F\n0.442874 0.295147 0.105347 F\n0.049675 0.141268 0.342069 F\n0.549675 0.858732 0.657931 F\n0.950325 0.858732 0.657931 F\n0.450325 0.141268 0.342069 F\n0.250000 0.462374 0.325666 F\n0.750000 0.537626 0.674334 F\n0.250000 0.938414 0.146717 F\n0.750000 0.061586 0.853283 F\n0.250000 0.599090 0.035715 F\n0.750000 0.400910 0.964285 F\n0.982698 0.649565 0.172688 F\n0.482698 0.350435 0.827312 F\n0.017302 0.350435 0.827312 F\n0.517302 0.649565 0.172688 F\n0.250000 0.014442 0.561371 F\n0.750000 0.985558 0.438629 F\n0.926261 0.231424 0.616754 F\n0.426261 0.768576 0.383246 F\n0.073739 0.768576 0.383246 F\n0.573739 0.231424 0.616754 F\n",
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"elements": [
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"Zr",
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],
"chemical_system": "Cs-Cu-F-Zr",
"density": 4.317165696767786,
"density_atomic": 0.06033290447585822,
"volume": 596.689324221166,
"volume_molar": 9.98151972346983,
"formula_full": "Cs4 Zr2 Cu6 F24",
"formula_reduced": "Cs2ZrCu3F12",
"formula_anonymous": "AB2C3D12",
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"energy_uncorrected": -178.94649375,
"band_gap": 0.0,
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"total_magnetization": 2.5185244,
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"updated_at": "2021-11-28T01:34:23.485000Z",
"spacegroup": 11
},
{
"id": "mp-558333",
"created_at": "2022-09-04T14:39:42.406928Z",
"structure_string": "Nd32 Ga16 S40 O32\n1.0\n5.829662 0.000000 0.000000\n0.000000 18.595450 0.000000\n0.000000 0.000000 22.900484\nNd Ga S O\n32 16 40 32\ndirect\n0.483725 0.447879 0.929831 Nd\n0.516275 0.552121 0.070169 Nd\n0.974837 0.463596 0.810710 Nd\n0.530861 0.411671 0.183804 Nd\n0.025163 0.963596 0.689290 Nd\n0.985968 0.927927 0.447603 Nd\n0.985968 0.572073 0.947603 Nd\n0.483725 0.052121 0.429831 Nd\n0.474837 0.463596 0.689290 Nd\n0.469139 0.911671 0.316196 Nd\n0.514032 0.427927 0.447603 Nd\n0.016275 0.552121 0.429831 Nd\n0.983725 0.447879 0.570169 Nd\n0.514032 0.072073 0.947603 Nd\n0.969139 0.588329 0.683804 Nd\n0.516275 0.947879 0.570169 Nd\n0.025163 0.536404 0.189290 Nd\n0.030861 0.088329 0.816196 Nd\n0.030861 0.411671 0.316196 Nd\n0.525163 0.963596 0.810710 Nd\n0.474837 0.036404 0.189290 Nd\n0.525163 0.536404 0.310710 Nd\n0.530861 0.088329 0.683804 Nd\n0.014032 0.072073 0.552397 Nd\n0.016275 0.947879 0.929831 Nd\n0.485968 0.927927 0.052397 Nd\n0.014032 0.427927 0.052397 Nd\n0.485968 0.572073 0.552397 Nd\n0.974837 0.036404 0.310710 Nd\n0.469139 0.588329 0.816196 Nd\n0.969139 0.911671 0.183804 Nd\n0.983725 0.052121 0.070169 Nd\n0.530196 0.731183 0.200881 Ga\n0.969804 0.268817 0.700881 Ga\n0.030196 0.731183 0.299119 Ga\n0.030196 0.768817 0.799119 Ga\n0.364112 0.767610 0.946039 Ga\n0.469804 0.268817 0.799119 Ga\n0.864112 0.767610 0.553961 Ga\n0.135888 0.267610 0.946039 Ga\n0.635888 0.232390 0.053961 Ga\n0.364112 0.732390 0.446039 Ga\n0.635888 0.267610 0.553961 Ga\n0.530196 0.768817 0.700881 Ga\n0.969804 0.231183 0.200881 Ga\n0.469804 0.231183 0.299119 Ga\n0.135888 0.232390 0.446039 Ga\n0.864112 0.732390 0.053961 Ga\n0.044238 0.888915 0.807853 S\n0.455762 0.388915 0.807853 S\n0.396289 0.181971 0.513173 S\n0.896289 0.318029 0.486827 S\n0.527418 0.626979 0.423469 S\n0.972582 0.373021 0.923469 S\n0.837357 0.270013 0.289626 S\n0.162478 0.701134 0.878269 S\n0.603711 0.681971 0.986827 S\n0.837357 0.229987 0.789626 S\n0.837522 0.298866 0.121731 S\n0.337522 0.201134 0.878269 S\n0.472582 0.373021 0.576531 S\n0.337357 0.229987 0.710374 S\n0.527418 0.873021 0.923469 S\n0.162643 0.729987 0.710374 S\n0.455762 0.111085 0.307853 S\n0.044238 0.611085 0.307853 S\n0.027418 0.873021 0.576531 S\n0.162478 0.798866 0.378269 S\n0.103711 0.818029 0.013173 S\n0.544238 0.888915 0.692147 S\n0.337522 0.298866 0.378269 S\n0.955762 0.111085 0.192147 S\n0.662643 0.770013 0.289626 S\n0.896289 0.181971 0.986827 S\n0.603711 0.818029 0.486827 S\n0.162643 0.770013 0.210374 S\n0.662478 0.701134 0.621731 S\n0.544238 0.611085 0.192147 S\n0.337357 0.270013 0.210374 S\n0.472582 0.126979 0.076531 S\n0.837522 0.201134 0.621731 S\n0.955762 0.388915 0.692147 S\n0.662478 0.798866 0.121731 S\n0.027418 0.626979 0.076531 S\n0.662643 0.729987 0.789626 S\n0.972582 0.126979 0.423469 S\n0.396289 0.318029 0.013173 S\n0.103711 0.681971 0.513173 S\n0.726905 0.523503 0.623355 O\n0.728332 0.528203 0.876314 O\n0.221068 0.965579 0.250648 O\n0.778932 0.034421 0.749352 O\n0.773095 0.023503 0.623355 O\n0.756358 0.503854 0.499956 O\n0.271668 0.471797 0.123686 O\n0.726905 0.976497 0.123355 O\n0.743642 0.003854 0.499956 O\n0.743642 0.496146 0.999956 O\n0.273095 0.023503 0.876645 O\n0.228332 0.971797 0.123686 O\n0.243642 0.496146 0.500044 O\n0.721068 0.534421 0.749352 O\n0.226905 0.976497 0.376645 O\n0.773095 0.476497 0.123355 O\n0.256358 0.503854 0.000044 O\n0.756358 0.996146 0.999956 O\n0.271668 0.028203 0.623686 O\n0.256358 0.996146 0.500044 O\n0.778932 0.465579 0.249352 O\n0.771668 0.028203 0.876314 O\n0.228332 0.528203 0.623686 O\n0.721068 0.965579 0.249352 O\n0.273095 0.476497 0.376645 O\n0.728332 0.971797 0.376314 O\n0.278932 0.034421 0.750648 O\n0.221068 0.534421 0.750648 O\n0.278932 0.465579 0.250648 O\n0.226905 0.523503 0.876645 O\n0.243642 0.003854 0.000044 O\n0.771668 0.471797 0.376314 O\n",
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"elements": [
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"S",
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],
"chemical_system": "Ga-Nd-O-S",
"density": 5.033990553259316,
"density_atomic": 0.04833775953871822,
"volume": 2482.531278759017,
"volume_molar": 12.458460668157999,
"formula_full": "Nd32 Ga16 S40 O32",
"formula_reduced": "Nd4Ga2S5O4",
"formula_anonymous": "A2B4C4D5",
"energy": -839.53405752,
"energy_per_atom": -6.9961171460000005,
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"updated_at": "2021-11-28T01:34:27.708000Z",
"spacegroup": 61
}
]
}