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{
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{
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{
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"structure_string": "Zn2 Fe4 O10\n1.0\n3.295142 0.000000 0.000000\n0.000000 5.048149 0.000000\n0.000000 0.000000 11.842448\nZn Fe O\n2 4 10\ndirect\n0.000000 0.596179 0.500000 Zn\n0.500000 0.403821 0.000000 Zn\n0.500000 0.059299 0.647668 Fe\n0.000000 0.940701 0.852332 Fe\n0.000000 0.940701 0.147668 Fe\n0.500000 0.059299 0.352332 Fe\n0.000000 0.105245 0.000000 O\n0.500000 0.894755 0.500000 O\n0.000000 0.874286 0.686168 O\n0.500000 0.125714 0.813832 O\n0.000000 0.874286 0.313832 O\n0.500000 0.125714 0.186168 O\n0.500000 0.404250 0.409206 O\n0.000000 0.595750 0.090794 O\n0.000000 0.595750 0.909206 O\n0.500000 0.404250 0.590794 O\n",
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{
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{
"id": "mp-20897",
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"structure_string": "Ba4 Y2 Cu6 O13\n1.0\n3.909175 0.000000 0.000000\n0.000000 7.720640 0.000000\n0.000000 0.000000 11.972045\nBa Y Cu O\n4 2 6 13\ndirect\n0.500000 0.242769 0.187700 Ba\n0.500000 0.757231 0.812300 Ba\n0.500000 0.757231 0.187700 Ba\n0.500000 0.242769 0.812300 Ba\n0.500000 0.749023 0.500000 Y\n0.500000 0.250977 0.500000 Y\n0.000000 0.500000 0.359967 Cu\n0.000000 0.500000 0.640033 Cu\n0.000000 0.000000 0.359845 Cu\n0.000000 0.000000 0.640155 Cu\n0.000000 0.500000 0.000000 Cu\n0.000000 0.000000 0.000000 Cu\n0.000000 0.500000 0.149415 O\n0.000000 0.500000 0.850585 O\n0.000000 0.000000 0.158442 O\n0.000000 0.000000 0.841558 O\n0.500000 0.500000 0.379297 O\n0.500000 0.500000 0.620703 O\n0.500000 0.000000 0.379086 O\n0.500000 0.000000 0.620914 O\n0.000000 0.250306 0.620258 O\n0.000000 0.749694 0.379742 O\n0.000000 0.250306 0.379742 O\n0.000000 0.749694 0.620258 O\n0.500000 0.000000 0.000000 O\n",
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{
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"structure_string": "K3 Li3 Sb9 O24\n1.0\n8.803738 0.000000 0.000000\n-3.310790 8.160766 0.000000\n-2.691712 -4.113243 7.497049\nK Li Sb O\n3 3 9 24\ndirect\n0.880319 0.841432 0.929069 K\n0.495283 0.490414 0.016977 K\n0.129501 0.119918 0.038555 K\n0.355001 0.150422 0.542660 Li\n0.969195 0.764746 0.541646 Li\n0.198318 0.717281 0.747226 Li\n0.836997 0.319650 0.166347 Sb\n0.034043 0.151245 0.477775 Sb\n0.646154 0.834225 0.517223 Sb\n0.677721 0.492797 0.491732 Sb\n0.824250 0.332488 0.823798 Sb\n0.505446 0.013857 0.823929 Sb\n0.352785 0.992047 0.317680 Sb\n0.176279 0.658160 0.166488 Sb\n0.310425 0.498306 0.518021 Sb\n0.831814 0.109693 0.346646 O\n0.807245 0.857300 0.635498 O\n0.473393 0.532172 0.657264 O\n0.874859 0.497067 0.290183 O\n0.788140 0.151882 0.721813 O\n0.472789 0.867051 0.688715 O\n0.810229 0.771984 0.364529 O\n0.804461 0.508648 0.639974 O\n0.513857 0.217631 0.639853 O\n0.117648 0.477234 0.067014 O\n0.456462 0.790542 0.024508 O\n0.845682 0.180891 0.025103 O\n0.216894 0.870191 0.953298 O\n0.836633 0.490928 0.953760 O\n0.534984 0.166365 0.960291 O\n0.464842 0.785008 0.411909 O\n0.204632 0.483162 0.347832 O\n0.168562 0.218823 0.635354 O\n0.567708 0.204771 0.309091 O\n0.148827 0.787066 0.306906 O\n0.106321 0.500595 0.688905 O\n0.234414 0.151079 0.276662 O\n0.525545 0.487356 0.364778 O\n0.188543 0.901776 0.570988 O\n",
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{
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{
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{
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"structure_string": "Mg6 Si8\n1.0\n5.759722 0.000000 0.000000\n-2.109253 6.605178 0.000000\n-0.144846 -3.089391 6.507146\nMg Si\n6 8\ndirect\n0.462748 0.544303 0.388889 Mg\n0.853924 0.978773 0.510788 Mg\n0.319085 0.219501 0.889798 Mg\n0.835004 0.259995 0.958453 Mg\n0.975943 0.569358 0.428287 Mg\n0.079794 0.091706 0.212979 Mg\n0.390475 0.835161 0.849899 Si\n0.665098 0.379014 0.660773 Si\n0.574832 0.145802 0.255410 Si\n0.765343 0.661670 0.076469 Si\n0.803908 0.806293 0.806795 Si\n0.367123 0.946635 0.461651 Si\n0.150846 0.413096 0.671957 Si\n0.256105 0.648743 0.074542 Si\n",
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"structure_string": "Ba2 Al1 Mo3 O8\n1.0\n2.942573 -2.997330 0.000000\n2.942573 2.997330 0.000000\n0.000000 0.000000 11.705836\nBa Al Mo O\n2 1 3 8\ndirect\n0.506158 0.493842 0.177620 Ba\n0.506158 0.493842 0.822380 Ba\n0.644508 0.355492 0.500000 Al\n0.997707 0.002293 0.362748 Mo\n0.002277 0.997723 0.000000 Mo\n0.997707 0.002293 0.637252 Mo\n0.913535 0.511563 0.383990 O\n0.488437 0.086465 0.383990 O\n0.502845 0.002726 0.000000 O\n0.004228 0.995772 0.180809 O\n0.913535 0.511563 0.616010 O\n0.488437 0.086465 0.616010 O\n0.004228 0.995772 0.819191 O\n0.997274 0.497155 0.000000 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
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"Al",
"Mo",
"O"
],
"chemical_system": "Al-Ba-Mo-O",
"density": 5.769616502979773,
"density_atomic": 0.06780064079209049,
"volume": 206.48772395722278,
"volume_molar": 8.882129563445854,
"formula_full": "Ba2 Al1 Mo3 O8",
"formula_reduced": "Ba2AlMo3O8",
"formula_anonymous": "AB2C3D8",
"energy": -110.59633709,
"energy_per_atom": -7.899738363571429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -95.49433709,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 9.0005606,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:52.894000Z",
"spacegroup": 38
},
{
"id": "mp-559172",
"created_at": "2022-09-04T14:40:21.960617Z",
"structure_string": "K4 Cr8 Ag4 O28\n1.0\n5.929348 0.000000 0.000000\n0.000000 7.807494 0.000000\n0.000000 0.000000 15.486587\nK Cr Ag O\n4 8 4 28\ndirect\n0.750000 0.643190 0.788670 K\n0.750000 0.856810 0.288670 K\n0.250000 0.356810 0.211330 K\n0.250000 0.143190 0.711330 K\n0.250000 0.803561 0.942774 Cr\n0.750000 0.176439 0.855229 Cr\n0.750000 0.323561 0.355229 Cr\n0.250000 0.696439 0.442774 Cr\n0.250000 0.823561 0.144771 Cr\n0.750000 0.303561 0.557226 Cr\n0.250000 0.676439 0.644771 Cr\n0.750000 0.196439 0.057226 Cr\n0.250000 0.157356 0.451248 Ag\n0.750000 0.657356 0.048752 Ag\n0.250000 0.342644 0.951248 Ag\n0.750000 0.842644 0.548752 Ag\n0.022162 0.701347 0.150698 O\n0.750000 0.434170 0.638455 O\n0.520853 0.318962 0.056745 O\n0.477838 0.701347 0.150698 O\n0.250000 0.967082 0.220504 O\n0.977838 0.201347 0.349302 O\n0.979147 0.181038 0.556745 O\n0.479147 0.681038 0.943255 O\n0.250000 0.577667 0.540889 O\n0.250000 0.934170 0.861545 O\n0.522162 0.201347 0.349302 O\n0.477838 0.798653 0.650698 O\n0.750000 0.032918 0.779496 O\n0.977838 0.298653 0.849302 O\n0.522162 0.298653 0.849302 O\n0.479147 0.818962 0.443255 O\n0.250000 0.532918 0.720504 O\n0.750000 0.422333 0.459111 O\n0.750000 0.077667 0.959111 O\n0.020853 0.818962 0.443255 O\n0.750000 0.065830 0.138455 O\n0.750000 0.467082 0.279496 O\n0.250000 0.922333 0.040889 O\n0.022162 0.798653 0.650698 O\n0.979147 0.318962 0.056745 O\n0.020853 0.681038 0.943255 O\n0.520853 0.181038 0.556745 O\n0.250000 0.565830 0.361545 O\n",
"nsites": 44,
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"elements": [
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"O"
],
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"density_atomic": 0.06137314239693582,
"volume": 716.9259757863855,
"volume_molar": 9.812338956104467,
"formula_full": "K4 Cr8 Ag4 O28",
"formula_reduced": "KCr2AgO7",
"formula_anonymous": "ABC2D7",
"energy": -302.75807463,
"energy_per_atom": -6.8808653325,
"energy_above_hull": null,
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"energy_uncorrected": -267.53007463,
"band_gap": 1.429,
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"total_magnetization": 0.000382,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:46.954000Z",
"spacegroup": 62
}
]
}