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{
"id": "mp-1019087",
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{
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"structure_string": "Ca12 Te12 O36\n1.0\n5.749993 0.000000 0.000000\n0.000000 8.673750 0.000000\n0.000000 8.174878 21.438283\nCa Te O\n12 12 36\ndirect\n0.270468 0.019892 0.440638 Ca\n0.729532 0.980108 0.559362 Ca\n0.657012 0.993389 0.816391 Ca\n0.229532 0.019892 0.940638 Ca\n0.173597 0.299937 0.774937 Ca\n0.157012 0.006611 0.683609 Ca\n0.673597 0.700063 0.725063 Ca\n0.826403 0.700063 0.225063 Ca\n0.770468 0.980108 0.059362 Ca\n0.342988 0.006611 0.183609 Ca\n0.842988 0.993389 0.316391 Ca\n0.326403 0.299937 0.274937 Ca\n0.755858 0.692881 0.488083 Te\n0.735765 0.322349 0.874835 Te\n0.255858 0.307119 0.011917 Te\n0.837652 0.255367 0.163798 Te\n0.662348 0.255367 0.663798 Te\n0.235765 0.677651 0.625165 Te\n0.264235 0.677651 0.125165 Te\n0.744142 0.692881 0.988083 Te\n0.162348 0.744633 0.836202 Te\n0.337652 0.744633 0.336202 Te\n0.764235 0.322349 0.374835 Te\n0.244142 0.307119 0.511917 Te\n0.011654 0.190058 0.991440 O\n0.046067 0.238712 0.353698 O\n0.349659 0.530085 0.703011 O\n0.599787 0.212591 0.224638 O\n0.900213 0.212591 0.724638 O\n0.727129 0.753248 0.401218 O\n0.735552 0.078050 0.140884 O\n0.015616 0.164501 0.501408 O\n0.984384 0.835499 0.498592 O\n0.484384 0.164501 0.001408 O\n0.431680 0.150643 0.724656 O\n0.235552 0.921950 0.359116 O\n0.764448 0.078050 0.640884 O\n0.099787 0.787409 0.275362 O\n0.849659 0.469915 0.796989 O\n0.772871 0.753248 0.901218 O\n0.227129 0.246752 0.098782 O\n0.083484 0.854695 0.130414 O\n0.568320 0.849357 0.275344 O\n0.150341 0.530085 0.203011 O\n0.988346 0.809942 0.008560 O\n0.650341 0.469915 0.296989 O\n0.931680 0.849357 0.775344 O\n0.916516 0.145305 0.869586 O\n0.583484 0.145305 0.369586 O\n0.416516 0.854695 0.630414 O\n0.400213 0.787409 0.775362 O\n0.453933 0.238712 0.853698 O\n0.546067 0.761288 0.146302 O\n0.272871 0.246752 0.598782 O\n0.068320 0.150643 0.224656 O\n0.511654 0.809942 0.508560 O\n0.264448 0.921950 0.859116 O\n0.515616 0.835499 0.998592 O\n0.953933 0.761288 0.646302 O\n0.488346 0.190058 0.491440 O\n",
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{
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{
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"structure_string": "K4 Sb4 Mo4 O20\n1.0\n11.721678 0.000000 0.000000\n0.000000 5.829244 0.000000\n0.000000 2.861318 8.855018\nK Sb Mo O\n4 4 4 20\ndirect\n0.143970 0.456991 0.107422 K\n0.356030 0.956991 0.107422 K\n0.856030 0.543009 0.892578 K\n0.643970 0.043009 0.892578 K\n0.668736 0.784977 0.536959 Sb\n0.168736 0.715023 0.463041 Sb\n0.831264 0.284977 0.536959 Sb\n0.331264 0.215023 0.463041 Sb\n0.912979 0.927786 0.216720 Mo\n0.587021 0.427786 0.216720 Mo\n0.412979 0.572214 0.783280 Mo\n0.087021 0.072214 0.783280 Mo\n0.761839 0.964054 0.648264 O\n0.947949 0.224240 0.732659 O\n0.820868 0.826856 0.383084 O\n0.552051 0.724240 0.732659 O\n0.066788 0.757428 0.831306 O\n0.052051 0.775760 0.267341 O\n0.238161 0.035946 0.351736 O\n0.433212 0.257428 0.831306 O\n0.851773 0.861257 0.060611 O\n0.447949 0.275760 0.267341 O\n0.351773 0.638743 0.939389 O\n0.320868 0.673144 0.616916 O\n0.933212 0.242572 0.168694 O\n0.679132 0.326856 0.383084 O\n0.738161 0.464054 0.648264 O\n0.566788 0.742572 0.168694 O\n0.648227 0.361257 0.060611 O\n0.261839 0.535946 0.351736 O\n0.148227 0.138743 0.939389 O\n0.179132 0.173144 0.616916 O\n",
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{
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{
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{
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"created_at": "2022-09-04T14:44:27.996724Z",
"structure_string": "U4 H24 Br8 O20\n1.0\n6.708283 0.000000 0.000000\n0.000000 9.936669 0.000000\n0.000000 0.311678 12.884425\nU H Br O\n4 24 8 20\ndirect\n0.084550 0.750789 0.920417 U\n0.584550 0.249211 0.579583 U\n0.915450 0.249211 0.079583 U\n0.415450 0.750789 0.420417 U\n0.747932 0.956824 0.968469 H\n0.247932 0.043176 0.531531 H\n0.252068 0.043176 0.031531 H\n0.752068 0.956824 0.468469 H\n0.711917 0.915787 0.853064 H\n0.211917 0.084213 0.646936 H\n0.288083 0.084213 0.146936 H\n0.788083 0.915787 0.353064 H\n0.222923 0.546964 0.083829 H\n0.722923 0.453036 0.416171 H\n0.777077 0.453036 0.916171 H\n0.277077 0.546964 0.583829 H\n0.351606 0.680608 0.107956 H\n0.851606 0.319392 0.392044 H\n0.648394 0.319392 0.892044 H\n0.148394 0.680608 0.607956 H\n0.993888 0.743206 0.158428 H\n0.493888 0.256794 0.341572 H\n0.006112 0.256794 0.841572 H\n0.506112 0.743206 0.658428 H\n0.788855 0.796673 0.114872 H\n0.288855 0.203327 0.385128 H\n0.211145 0.203327 0.885128 H\n0.711145 0.796673 0.614872 H\n0.405203 0.636625 0.810195 Br\n0.905203 0.363375 0.689805 Br\n0.594797 0.363375 0.189805 Br\n0.094797 0.636625 0.310195 Br\n0.004130 0.849089 0.707077 Br\n0.504130 0.150911 0.792923 Br\n0.995870 0.150911 0.292923 Br\n0.495870 0.849089 0.207077 Br\n0.764208 0.882186 0.919743 O\n0.264208 0.117814 0.580257 O\n0.235792 0.117814 0.080257 O\n0.735792 0.882186 0.419743 O\n0.938341 0.600344 0.903273 O\n0.438341 0.399656 0.596727 O\n0.061659 0.399656 0.096727 O\n0.561659 0.600344 0.403273 O\n0.228309 0.900934 0.946683 O\n0.728309 0.099066 0.553317 O\n0.771691 0.099066 0.053317 O\n0.271691 0.900934 0.446683 O\n0.269097 0.635221 0.055502 O\n0.769097 0.364779 0.444498 O\n0.730903 0.364779 0.944498 O\n0.230903 0.635221 0.555502 O\n0.929158 0.781616 0.095229 O\n0.429158 0.218384 0.404771 O\n0.070842 0.218384 0.904771 O\n0.570842 0.781616 0.595229 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"U",
"H",
"Br",
"O"
],
"chemical_system": "Br-H-O-U",
"density": 3.742233748620169,
"density_atomic": 0.06520348163372137,
"volume": 858.8498435494341,
"volume_molar": 9.235919017069055,
"formula_full": "U4 H24 Br8 O20",
"formula_reduced": "UH6Br2O5",
"formula_anonymous": "AB2C5D6",
"energy": -338.21645056,
"energy_per_atom": -6.0395794742857145,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -320.20445056,
"band_gap": 1.552,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007923,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:39.212000Z",
"spacegroup": 14
},
{
"id": "mp-560821",
"created_at": "2022-09-04T14:44:28.189550Z",
"structure_string": "Ca24 Si12 O48\n1.0\n5.597980 0.000000 0.000000\n0.000000 9.348815 0.000000\n0.000000 0.000000 20.536467\nCa Si O\n24 12 48\ndirect\n0.240567 0.573811 0.279073 Ca\n0.781933 0.058981 0.557366 Ca\n0.765060 0.427097 0.389848 Ca\n0.281933 0.558981 0.942634 Ca\n0.739943 0.703501 0.836149 Ca\n0.759096 0.789675 0.670588 Ca\n0.740567 0.426189 0.720927 Ca\n0.289977 0.199660 0.995930 Ca\n0.281933 0.941019 0.442634 Ca\n0.239943 0.296499 0.163851 Ca\n0.239943 0.203501 0.663851 Ca\n0.789977 0.800340 0.004070 Ca\n0.759096 0.710325 0.170588 Ca\n0.781933 0.441019 0.057367 Ca\n0.789977 0.699660 0.504070 Ca\n0.289977 0.300340 0.495930 Ca\n0.765060 0.072903 0.889848 Ca\n0.240567 0.926189 0.779073 Ca\n0.740567 0.073811 0.220927 Ca\n0.259096 0.210325 0.329412 Ca\n0.739943 0.796499 0.336149 Ca\n0.259096 0.289675 0.829412 Ca\n0.265060 0.572903 0.610152 Ca\n0.265060 0.927097 0.110152 Ca\n0.258796 0.592444 0.428297 Si\n0.286493 0.592503 0.095984 Si\n0.258796 0.907556 0.928297 Si\n0.786493 0.092503 0.404016 Si\n0.744051 0.080219 0.740874 Si\n0.758796 0.092444 0.071703 Si\n0.744051 0.419781 0.240874 Si\n0.244051 0.580219 0.759126 Si\n0.758796 0.407556 0.571703 Si\n0.786493 0.407497 0.904016 Si\n0.244051 0.919781 0.259126 Si\n0.286493 0.907497 0.595984 Si\n0.025887 0.662442 0.076624 O\n0.497293 0.788514 0.580479 O\n0.340729 0.450260 0.385672 O\n0.538179 0.295132 0.250119 O\n0.496559 0.865039 0.224843 O\n0.335244 0.050325 0.549106 O\n0.835244 0.550325 0.950894 O\n0.504734 0.351047 0.605288 O\n0.840729 0.950260 0.114328 O\n0.997293 0.211486 0.419521 O\n0.967064 0.216966 0.076345 O\n0.797280 0.455292 0.828024 O\n0.189854 0.548537 0.502961 O\n0.996559 0.134961 0.775157 O\n0.189854 0.951463 0.002961 O\n0.467064 0.783034 0.923655 O\n0.497293 0.711486 0.080479 O\n0.798884 0.046005 0.664832 O\n0.004734 0.648953 0.394712 O\n0.997293 0.288514 0.919521 O\n0.667677 0.932216 0.780726 O\n0.525887 0.162442 0.423376 O\n0.004734 0.851047 0.894712 O\n0.167677 0.432216 0.719274 O\n0.797280 0.044708 0.328024 O\n0.667677 0.567784 0.280726 O\n0.467064 0.716966 0.423655 O\n0.167677 0.067784 0.219274 O\n0.038179 0.795132 0.249881 O\n0.297280 0.955292 0.671976 O\n0.689854 0.048537 0.997039 O\n0.798884 0.453995 0.164832 O\n0.298884 0.546005 0.835168 O\n0.996559 0.365039 0.275157 O\n0.689854 0.451463 0.497039 O\n0.335244 0.449675 0.049106 O\n0.025887 0.837558 0.576624 O\n0.504734 0.148953 0.105288 O\n0.340729 0.049740 0.885672 O\n0.538179 0.204868 0.750119 O\n0.840729 0.549740 0.614328 O\n0.298884 0.953995 0.335168 O\n0.525887 0.337558 0.923376 O\n0.835244 0.949675 0.450894 O\n0.496559 0.634961 0.724843 O\n0.967064 0.283034 0.576345 O\n0.038179 0.704868 0.749881 O\n0.297280 0.544708 0.171976 O\n",
"nsites": 84,
"nelements": 3,
"elements": [
"Ca",
"Si",
"O"
],
"chemical_system": "Ca-O-Si",
"density": 3.1933641915247324,
"density_atomic": 0.07815659781179722,
"volume": 1074.7653090309,
"volume_molar": 7.705223779701165,
"formula_full": "Ca24 Si12 O48",
"formula_reduced": "Ca2SiO4",
"formula_anonymous": "AB2C4",
"energy": -639.6319658,
"energy_per_atom": -7.614666259523809,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -606.6559658,
"band_gap": 4.3874,
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"total_magnetization": 7.98e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:38.194000Z",
"spacegroup": 33
}
]
}