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{
"id": "mp-1183303",
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{
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{
"id": "mp-1229277",
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"structure_string": "Ba2 Fe24\n1.0\n-2.330250 -4.037238 0.000000\n-4.660500 0.000000 0.000000\n0.000000 0.000000 -21.604728\nBa Fe\n2 24\ndirect\n0.666671 0.666665 0.733944 Ba\n0.333329 0.333335 0.233944 Ba\n0.333198 0.333401 0.514885 Fe\n0.666577 0.666712 0.477857 Fe\n0.666802 0.666599 0.014885 Fe\n0.333423 0.333288 0.977857 Fe\n0.999977 0.000011 0.495933 Fe\n0.000023 0.999989 0.995933 Fe\n0.333047 0.333477 0.625779 Fe\n0.666593 0.666704 0.357293 Fe\n0.666953 0.666523 0.125779 Fe\n0.333407 0.333296 0.857293 Fe\n0.171384 0.657242 0.406568 Fe\n0.657248 0.171376 0.406572 Fe\n0.171384 0.171374 0.406568 Fe\n0.831749 0.336072 0.586977 Fe\n0.335574 0.832213 0.587016 Fe\n0.831749 0.832179 0.586977 Fe\n0.828616 0.342758 0.906568 Fe\n0.342752 0.828624 0.906572 Fe\n0.828616 0.828626 0.906568 Fe\n0.168251 0.663928 0.086977 Fe\n0.664426 0.167787 0.087016 Fe\n0.168251 0.167821 0.086977 Fe\n0.000078 0.999961 0.820631 Fe\n0.999922 0.000039 0.320631 Fe\n",
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{
"id": "mp-335",
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"structure_string": "Ba1 Ga4\n1.0\n-2.310546 2.310546 5.446370\n2.310546 -2.310546 5.446370\n2.310546 2.310546 -5.446370\nBa Ga\n1 4\ndirect\n0.000000 0.000000 0.000000 Ba\n0.621088 0.621088 0.000000 Ga\n0.250000 0.750000 0.500000 Ga\n0.750000 0.250000 0.500000 Ga\n0.378912 0.378912 0.000000 Ga\n",
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{
"id": "mp-1219",
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"structure_string": "Ba1 Ga2\n1.0\n2.240176 -3.880098 0.000000\n2.240176 3.880098 0.000000\n0.000000 0.000000 5.110307\nBa Ga\n1 2\ndirect\n0.000000 0.000000 0.000000 Ba\n0.666667 0.333333 0.500000 Ga\n0.333333 0.666667 0.500000 Ga\n",
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{
"id": "mp-1228211",
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"structure_string": "Ba10 Ga12\n1.0\n-3.922523 -6.794028 0.000000\n-3.922546 6.794041 0.000000\n0.000000 0.000000 -14.625420\nBa Ga\n10 12\ndirect\n0.681261 0.663153 0.250000 Ba\n0.981896 0.318740 0.250000 Ba\n0.336852 0.018109 0.250000 Ba\n0.978640 0.668163 0.750000 Ba\n0.331827 0.310473 0.750000 Ba\n0.689524 0.021356 0.750000 Ba\n0.000012 0.999993 0.997941 Ba\n0.000012 0.999993 0.502059 Ba\n0.666662 0.333336 0.998413 Ba\n0.666662 0.333336 0.501587 Ba\n0.533753 0.869422 0.077407 Ga\n0.335682 0.466241 0.077410 Ga\n0.130571 0.664315 0.077408 Ga\n0.533753 0.869422 0.422593 Ga\n0.335682 0.466241 0.422590 Ga\n0.130571 0.664315 0.422592 Ga\n0.328678 0.865331 0.578138 Ga\n0.134673 0.463336 0.578135 Ga\n0.536669 0.671329 0.578139 Ga\n0.328678 0.865331 0.921862 Ga\n0.134673 0.463336 0.921865 Ga\n0.536669 0.671329 0.921861 Ga\n",
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"formula_full": "Ba10 Ga12",
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{
"id": "mp-30429",
"created_at": "2022-09-04T14:41:01.777708Z",
"structure_string": "Ba32 Ga28\n1.0\n13.086465 0.000000 0.000000\n0.000000 13.086465 0.000000\n0.000000 0.000000 13.086465\nBa Ga\n32 28\ndirect\n0.813226 0.813226 0.813226 Ba\n0.686774 0.186774 0.313226 Ba\n0.313226 0.686774 0.186774 Ba\n0.186774 0.313226 0.686774 Ba\n0.187615 0.187615 0.187615 Ba\n0.312385 0.812385 0.687615 Ba\n0.687615 0.312385 0.812385 Ba\n0.812385 0.687615 0.312385 Ba\n0.797980 0.557237 0.001022 Ba\n0.001022 0.797980 0.557237 Ba\n0.557237 0.001022 0.797980 Ba\n0.942763 0.998978 0.297980 Ba\n0.501022 0.702020 0.442763 Ba\n0.442763 0.501022 0.702020 Ba\n0.498978 0.202020 0.057237 Ba\n0.998978 0.297980 0.942763 Ba\n0.057237 0.498978 0.202020 Ba\n0.297980 0.942763 0.998978 Ba\n0.202020 0.057237 0.498978 Ba\n0.702020 0.442763 0.501022 Ba\n0.519615 0.703077 0.938486 Ba\n0.938486 0.519615 0.703077 Ba\n0.703077 0.938486 0.519615 Ba\n0.796923 0.061514 0.019615 Ba\n0.438486 0.980385 0.296923 Ba\n0.296923 0.438486 0.980385 Ba\n0.561514 0.480385 0.203077 Ba\n0.061514 0.019615 0.796923 Ba\n0.203077 0.561514 0.480385 Ba\n0.019615 0.796923 0.061514 Ba\n0.480385 0.203077 0.561514 Ba\n0.980385 0.296923 0.438486 Ba\n0.432024 0.432024 0.432024 Ga\n0.067976 0.567976 0.932024 Ga\n0.932024 0.067976 0.567976 Ga\n0.567976 0.932024 0.067976 Ga\n0.760094 0.193710 0.575599 Ga\n0.575599 0.760094 0.193710 Ga\n0.193710 0.575599 0.760094 Ga\n0.306290 0.424401 0.260094 Ga\n0.075599 0.739906 0.806290 Ga\n0.806290 0.075599 0.739906 Ga\n0.924401 0.239906 0.693710 Ga\n0.424401 0.260094 0.306290 Ga\n0.693710 0.924401 0.239906 Ga\n0.260094 0.306290 0.424401 Ga\n0.239906 0.693710 0.924401 Ga\n0.739906 0.806290 0.075599 Ga\n0.746573 0.687406 0.582307 Ga\n0.582307 0.746573 0.687406 Ga\n0.687406 0.582307 0.746573 Ga\n0.812594 0.417693 0.246573 Ga\n0.082307 0.753427 0.312594 Ga\n0.312594 0.082307 0.753427 Ga\n0.917693 0.253427 0.187406 Ga\n0.417693 0.246573 0.812594 Ga\n0.187406 0.917693 0.253427 Ga\n0.246573 0.812594 0.417693 Ga\n0.253427 0.187406 0.917693 Ga\n0.753427 0.312594 0.082307 Ga\n",
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{
"id": "mp-1361615",
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"structure_string": "Ba10 Ga12\n1.0\n3.922537 -6.794033 0.000000\n3.922537 6.794033 0.000000\n0.000000 0.000000 14.625420\nBa Ga\n10 12\ndirect\n0.349940 0.991737 0.250000 Ba\n0.641796 0.650060 0.250000 Ba\n0.008263 0.358204 0.250000 Ba\n0.650060 0.008263 0.750000 Ba\n0.991737 0.641796 0.750000 Ba\n0.358204 0.349940 0.750000 Ba\n0.666667 0.333333 0.997941 Ba\n0.666667 0.333333 0.502059 Ba\n0.333333 0.666667 0.002059 Ba\n0.333333 0.666667 0.497941 Ba\n0.202432 0.198006 0.077407 Ga\n0.995574 0.797568 0.077407 Ga\n0.801994 0.004426 0.077407 Ga\n0.202432 0.198006 0.422593 Ga\n0.995574 0.797568 0.422593 Ga\n0.801994 0.004426 0.422593 Ga\n0.004426 0.202432 0.577407 Ga\n0.803352 0.791920 0.578135 Ga\n0.198006 0.995574 0.577407 Ga\n0.004426 0.202432 0.922593 Ga\n0.803352 0.791920 0.921865 Ga\n0.198006 0.995574 0.922593 Ga\n",
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{
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"structure_string": "Ba40 Ga4\n1.0\n0.000000 10.915625 10.915625\n10.915625 0.000000 10.915625\n10.915625 10.915625 0.000000\nBa Ga\n40 4\ndirect\n0.618142 0.618142 0.881858 Ba\n0.368142 0.631858 0.631858 Ba\n0.631858 0.368142 0.368142 Ba\n0.368142 0.368142 0.631858 Ba\n0.368142 0.631858 0.368142 Ba\n0.631858 0.368142 0.631858 Ba\n0.881858 0.618142 0.881858 Ba\n0.881858 0.618142 0.618142 Ba\n0.618142 0.881858 0.881858 Ba\n0.618142 0.881858 0.618142 Ba\n0.631858 0.631858 0.368142 Ba\n0.881858 0.881858 0.618142 Ba\n0.791861 0.070545 0.345732 Ba\n0.458139 0.458139 0.179455 Ba\n0.179455 0.904268 0.458139 Ba\n0.458139 0.904268 0.458139 Ba\n0.904268 0.458139 0.179455 Ba\n0.904268 0.458139 0.458139 Ba\n0.179455 0.458139 0.458139 Ba\n0.345732 0.070545 0.791861 Ba\n0.791861 0.070545 0.791861 Ba\n0.070545 0.791861 0.345732 Ba\n0.791861 0.791861 0.345732 Ba\n0.070545 0.345732 0.791861 Ba\n0.345732 0.791861 0.070545 Ba\n0.791861 0.791861 0.070545 Ba\n0.791861 0.345732 0.791861 Ba\n0.179455 0.458139 0.904268 Ba\n0.458139 0.458139 0.904268 Ba\n0.458139 0.904268 0.179455 Ba\n0.458139 0.179455 0.904268 Ba\n0.904268 0.179455 0.458139 Ba\n0.458139 0.179455 0.458139 Ba\n0.345732 0.791861 0.791861 Ba\n0.070545 0.791861 0.791861 Ba\n0.791861 0.345732 0.070545 Ba\n0.125000 0.125000 0.125000 Ba\n0.625000 0.125000 0.125000 Ba\n0.125000 0.125000 0.625000 Ba\n0.125000 0.625000 0.125000 Ba\n0.625000 0.625000 0.625000 Ga\n0.125000 0.625000 0.625000 Ga\n0.625000 0.625000 0.125000 Ga\n0.625000 0.125000 0.625000 Ga\n",
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{
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{
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"structure_string": "Ba2 Ge12\n1.0\n2.433245 -5.464877 0.000000\n2.433245 5.464877 0.000000\n0.000000 0.000000 12.480497\nBa Ge\n2 12\ndirect\n0.730539 0.269461 0.250000 Ba\n0.269461 0.730539 0.750000 Ba\n0.751211 0.248789 0.963714 Ge\n0.248789 0.751211 0.036286 Ge\n0.751211 0.248789 0.536286 Ge\n0.248789 0.751211 0.463714 Ge\n0.554593 0.445407 0.854416 Ge\n0.445407 0.554593 0.145584 Ge\n0.554593 0.445407 0.645584 Ge\n0.445407 0.554593 0.354416 Ge\n0.975945 0.024055 0.899194 Ge\n0.024055 0.975945 0.100806 Ge\n0.975945 0.024055 0.600806 Ge\n0.024055 0.975945 0.399194 Ge\n",
"nsites": 14,
"nelements": 2,
"elements": [
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],
"chemical_system": "Ba-Ge",
"density": 5.734983385257889,
"density_atomic": 0.0421793544463545,
"volume": 331.91593811151847,
"volume_molar": 14.27746071282152,
"formula_full": "Ba2 Ge12",
"formula_reduced": "BaGe6",
"formula_anonymous": "AB6",
"energy": -61.64880469,
"energy_per_atom": -4.403486049285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -61.64880469,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0028932,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:29.091000Z",
"spacegroup": 63
},
{
"id": "mp-1188954",
"created_at": "2022-09-04T14:40:06.796489Z",
"structure_string": "Ba6 Ge10\n1.0\n4.338216 -5.201023 0.000000\n4.338216 5.201023 0.000000\n0.000000 0.000000 10.475867\nBa Ge\n6 10\ndirect\n0.652386 0.652386 0.250000 Ba\n0.347614 0.347614 0.750000 Ba\n0.210106 0.789894 0.500000 Ba\n0.210106 0.789894 0.000000 Ba\n0.789894 0.210106 0.500000 Ba\n0.789894 0.210106 0.000000 Ba\n0.462986 0.104436 0.250000 Ge\n0.895564 0.537014 0.750000 Ge\n0.537014 0.895564 0.750000 Ge\n0.104436 0.462986 0.250000 Ge\n0.067674 0.067674 0.250000 Ge\n0.932326 0.932326 0.750000 Ge\n0.297931 0.297931 0.428939 Ge\n0.702069 0.702069 0.571061 Ge\n0.297931 0.297931 0.071061 Ge\n0.702069 0.702069 0.928939 Ge\n",
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"nelements": 2,
"elements": [
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],
"chemical_system": "Ba-Ge",
"density": 5.4458076136737095,
"density_atomic": 0.033845432241250674,
"volume": 472.73735155609165,
"volume_molar": 17.79306795987743,
"formula_full": "Ba6 Ge10",
"formula_reduced": "Ba3Ge5",
"formula_anonymous": "A3B5",
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"updated_at": "2021-11-28T01:34:49.266000Z",
"spacegroup": 63
}
]
}