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C\n0.377767 0.915898 0.833951 C\n0.877767 0.084102 0.666049 C\n0.622233 0.084102 0.166049 C\n0.122233 0.915898 0.333951 C\n0.570097 0.845419 0.948168 C\n0.070097 0.154581 0.551832 C\n0.429903 0.154581 0.051832 C\n0.929903 0.845419 0.448168 C\n0.513987 0.693795 0.969006 C\n0.013987 0.306205 0.530994 C\n0.486013 0.306205 0.030994 C\n0.986013 0.693795 0.469006 C\n0.671862 0.869832 0.890331 N\n0.171862 0.130168 0.609669 N\n0.328138 0.130168 0.109669 N\n0.828138 0.869832 0.390331 N\n",
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{
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"structure_string": "Mg4 Zr10 O24\n1.0\n6.167204 0.000000 0.000000\n-0.965683 6.161128 0.000000\n-2.076732 -2.389521 12.156682\nMg Zr O\n4 10 24\ndirect\n0.404777 0.863988 0.090257 Mg\n0.861771 0.678766 0.453720 Mg\n0.138229 0.321234 0.546280 Mg\n0.595223 0.136012 0.909743 Mg\n0.990981 0.992994 0.251966 Zr\n0.321561 0.607741 0.819704 Zr\n0.382549 0.855000 0.588149 Zr\n0.009019 0.007006 0.748034 Zr\n0.862822 0.699053 0.949165 Zr\n0.304079 0.614548 0.320604 Zr\n0.137178 0.300947 0.050835 Zr\n0.678439 0.392259 0.180296 Zr\n0.695921 0.385452 0.679396 Zr\n0.617451 0.145000 0.411851 Zr\n0.331208 0.933437 0.789597 O\n0.064494 0.915214 0.089792 O\n0.316146 0.946831 0.308191 O\n0.573371 0.814874 0.959250 O\n0.057090 0.892368 0.590515 O\n0.914682 0.681574 0.784211 O\n0.579576 0.819191 0.457785 O\n0.173287 0.553651 0.953914 O\n0.418659 0.582936 0.159983 O\n0.913701 0.672836 0.279363 O\n0.184302 0.580841 0.460219 O\n0.581341 0.417064 0.840017 O\n0.440145 0.583528 0.662838 O\n0.826713 0.446349 0.046086 O\n0.085318 0.318426 0.215789 O\n0.559855 0.416472 0.337162 O\n0.815698 0.419159 0.539781 O\n0.426629 0.185126 0.040750 O\n0.086299 0.327164 0.720637 O\n0.935506 0.084786 0.910208 O\n0.420424 0.180809 0.542215 O\n0.668792 0.066563 0.210403 O\n0.942910 0.107632 0.409485 O\n0.683854 0.053169 0.691809 O\n",
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{
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{
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{
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"structure_string": "Cs40 Tl24 Si4 O16\n1.0\n11.754592 0.000000 0.000000\n0.000000 15.274484 0.000000\n0.000000 0.085166 19.636507\nCs Tl Si O\n40 24 4 16\ndirect\n0.037865 0.187889 0.244708 Cs\n0.537865 0.312111 0.755292 Cs\n0.962135 0.812111 0.755292 Cs\n0.462135 0.687889 0.244708 Cs\n0.321579 0.544139 0.745983 Cs\n0.821579 0.955861 0.254017 Cs\n0.678421 0.455861 0.254017 Cs\n0.178421 0.044139 0.745983 Cs\n0.718030 0.584455 0.753322 Cs\n0.218030 0.915545 0.246678 Cs\n0.281970 0.415545 0.246678 Cs\n0.781970 0.084455 0.753322 Cs\n0.673046 0.188258 0.254243 Cs\n0.173046 0.311742 0.745757 Cs\n0.326954 0.811742 0.745757 Cs\n0.826954 0.688258 0.254243 Cs\n0.189097 0.298838 0.426352 Cs\n0.689097 0.201162 0.573648 Cs\n0.810903 0.701162 0.573648 Cs\n0.310903 0.798838 0.426352 Cs\n0.821298 0.694377 0.934922 Cs\n0.321298 0.805623 0.065078 Cs\n0.178702 0.305623 0.065078 Cs\n0.678702 0.194377 0.934922 Cs\n0.851258 0.320114 0.405157 Cs\n0.351258 0.179886 0.594843 Cs\n0.148742 0.679886 0.594843 Cs\n0.648742 0.820114 0.405157 Cs\n0.159258 0.671673 0.903389 Cs\n0.659258 0.828327 0.096611 Cs\n0.840742 0.328327 0.096611 Cs\n0.340742 0.171673 0.903389 Cs\n0.960890 0.444198 0.621370 Cs\n0.460890 0.055802 0.378630 Cs\n0.039110 0.555802 0.378630 Cs\n0.539110 0.944198 0.621370 Cs\n0.033527 0.561900 0.124289 Cs\n0.533527 0.938100 0.875711 Cs\n0.966473 0.438100 0.875711 Cs\n0.466473 0.061900 0.124289 Cs\n0.514721 0.358208 0.433537 Tl\n0.014721 0.141792 0.566463 Tl\n0.485279 0.641792 0.566463 Tl\n0.985279 0.858208 0.433537 Tl\n0.492883 0.638447 0.928683 Tl\n0.992883 0.861553 0.071317 Tl\n0.507117 0.361553 0.071317 Tl\n0.007117 0.138447 0.928683 Tl\n0.331041 0.441573 0.565018 Tl\n0.831041 0.058427 0.434982 Tl\n0.668959 0.558427 0.434982 Tl\n0.168959 0.941573 0.565018 Tl\n0.647896 0.568200 0.076480 Tl\n0.147896 0.931800 0.923520 Tl\n0.352104 0.431800 0.923520 Tl\n0.852104 0.068200 0.076480 Tl\n0.599380 0.457697 0.567071 Tl\n0.099380 0.042303 0.432929 Tl\n0.400620 0.542303 0.432929 Tl\n0.900620 0.957697 0.567071 Tl\n0.382343 0.541674 0.056593 Tl\n0.882343 0.958326 0.943407 Tl\n0.617657 0.458326 0.943407 Tl\n0.117657 0.041674 0.056593 Tl\n0.974955 0.400402 0.249723 Si\n0.474955 0.099598 0.750277 Si\n0.025045 0.599598 0.750277 Si\n0.525045 0.900402 0.249723 Si\n0.863955 0.331057 0.250487 O\n0.363955 0.168943 0.749513 O\n0.136045 0.668943 0.749513 O\n0.636045 0.831057 0.250487 O\n0.056309 0.379198 0.317699 O\n0.556309 0.120802 0.682301 O\n0.943691 0.620802 0.682301 O\n0.443691 0.879198 0.317699 O\n0.948180 0.618461 0.820760 O\n0.448180 0.881539 0.179240 O\n0.051820 0.381539 0.179240 O\n0.551820 0.118461 0.820760 O\n0.931274 0.504295 0.250800 O\n0.431274 0.995705 0.749200 O\n0.068726 0.495705 0.749200 O\n0.568726 0.004295 0.250800 O\n",
"nsites": 84,
"nelements": 4,
"elements": [
"Cs",
"Tl",
"Si",
"O"
],
"chemical_system": "Cs-O-Si-Tl",
"density": 4.987655485524905,
"density_atomic": 0.023825440669974073,
"volume": 3525.6430789068554,
"volume_molar": 25.276093917496272,
"formula_full": "Cs40 Tl24 Si4 O16",
"formula_reduced": "Cs10Tl6SiO4",
"formula_anonymous": "AB4C6D10",
"energy": -279.82217236,
"energy_per_atom": -3.331216337619048,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -268.83017236,
"band_gap": 0.1922999999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.156184,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:27.152000Z",
"spacegroup": 14
},
{
"id": "mp-1046147",
"created_at": "2022-09-04T14:45:10.617431Z",
"structure_string": "Zn4 Cr4 O8\n1.0\n3.070132 0.000000 0.000000\n-0.524876 -8.017908 0.000000\n-0.583381 0.034047 -8.563316\nZn Cr O\n4 4 8\ndirect\n0.843417 0.082650 0.735764 Zn\n0.156583 0.917350 0.264236 Zn\n0.249247 0.748406 0.896945 Zn\n0.750753 0.251594 0.103055 Zn\n0.493033 0.248929 0.427394 Cr\n0.232551 0.423439 0.800124 Cr\n0.767449 0.576561 0.199876 Cr\n0.506967 0.751071 0.572606 Cr\n0.980538 0.748429 0.420013 O\n0.247240 0.392996 0.229066 O\n0.752760 0.607004 0.770934 O\n0.019462 0.251571 0.579987 O\n0.682168 0.076495 0.254620 O\n0.723330 0.271351 0.882771 O\n0.317832 0.923505 0.745380 O\n0.276670 0.728649 0.117229 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Zn",
"Cr",
"O"
],
"chemical_system": "Cr-O-Zn",
"density": 4.707723372444474,
"density_atomic": 0.07590316669859323,
"volume": 210.79489428333088,
"volume_molar": 7.9339782803971115,
"formula_full": "Zn4 Cr4 O8",
"formula_reduced": "ZnCrO2",
"formula_anonymous": "ABC2",
"energy": -110.04650568,
"energy_per_atom": -6.877906605,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -96.55450568,
"band_gap": 0.0953999999999997,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 16.0000075,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:48.970000Z",
"spacegroup": 2
}
]
}