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{
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{
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"structure_string": "Li1 Er6 Ta2 O14\n1.0\n6.532823 0.127680 0.000000\n-2.232770 6.084654 0.000000\n0.000000 0.000000 7.370766\nLi Er Ta O\n1 6 2 14\ndirect\n0.742534 0.746456 0.250000 Li\n0.039114 0.485291 0.250000 Er\n0.042573 0.021017 0.991419 Er\n0.042573 0.021017 0.508581 Er\n0.499563 0.947106 0.750000 Er\n0.504119 0.035952 0.250000 Er\n0.997352 0.481739 0.750000 Er\n0.505921 0.478871 0.982668 Ta\n0.505921 0.478871 0.517332 Ta\n0.126030 0.841013 0.750000 O\n0.136888 0.861668 0.250000 O\n0.165239 0.387416 0.503116 O\n0.165239 0.387416 0.996884 O\n0.554223 0.790183 0.048818 O\n0.554223 0.790183 0.451182 O\n0.481125 0.407058 0.250000 O\n0.424773 0.585943 0.750000 O\n0.420465 0.148423 0.968061 O\n0.420465 0.148423 0.531939 O\n0.821128 0.547197 0.016171 O\n0.821128 0.547197 0.483829 O\n0.858614 0.105677 0.750000 O\n0.868707 0.120464 0.250000 O\n",
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],
"chemical_system": "Er-Li-O-Ta",
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"density_atomic": 0.07794259521537723,
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"formula_full": "Li1 Er6 Ta2 O14",
"formula_reduced": "LiEr6Ta2O14",
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"energy_uncorrected": -197.36008101,
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"updated_at": "2021-11-28T01:37:59.045000Z",
"spacegroup": 6
},
{
"id": "mp-1209207",
"created_at": "2022-09-04T14:47:11.176913Z",
"structure_string": "Rb3 Se3 O12\n1.0\n-4.442999 0.000000 0.000000\n-0.020754 -7.775503 0.000000\n2.166771 3.867194 9.931974\nRb Se O\n3 3 12\ndirect\n0.911923 0.195208 0.457003 Rb\n0.486529 0.786460 0.789069 Rb\n0.325200 0.457049 0.131077 Rb\n0.616427 0.286302 0.790792 Se\n0.195712 0.954708 0.129931 Se\n0.905304 0.697149 0.459799 Se\n0.454780 0.797395 0.073343 O\n0.947399 0.513685 0.329926 O\n0.959228 0.854212 0.196478 O\n0.804861 0.457428 0.924858 O\n0.853455 0.119742 0.723288 O\n0.369211 0.144399 0.252568 O\n0.442784 0.356743 0.669657 O\n0.598144 0.804547 0.403344 O\n0.217023 0.856808 0.517435 O\n0.006222 0.995788 0.997459 O\n0.357564 0.184282 0.846413 O\n0.859334 0.642286 0.588741 O\n",
"nsites": 18,
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"elements": [
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],
"chemical_system": "O-Rb-Se",
"density": 3.316457708357637,
"density_atomic": 0.05246047545820739,
"volume": 343.11545678497885,
"volume_molar": 11.479386542726886,
"formula_full": "Rb3 Se3 O12",
"formula_reduced": "RbSeO4",
"formula_anonymous": "ABC4",
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"updated_at": "2021-11-28T01:37:54.609000Z",
"spacegroup": 1
},
{
"id": "mp-1182935",
"created_at": "2022-09-04T14:47:11.188842Z",
"structure_string": "Al6 Cu1 P4 H16 O28\n1.0\n7.634773 0.066394 2.474555\n2.604481 6.588696 2.861033\n-0.421372 -0.105223 10.709080\nAl Cu P H O\n6 1 4 16 28\ndirect\n0.756153 0.788410 0.236215 Al\n0.243847 0.211590 0.763785 Al\n0.177121 0.829419 0.756099 Al\n0.822879 0.170581 0.243901 Al\n0.775449 0.475296 0.821407 Al\n0.224551 0.524704 0.178593 Al\n0.000000 0.000000 0.000000 Cu\n0.585204 0.629920 0.077952 P\n0.414796 0.370080 0.922048 P\n0.070662 0.643581 0.599757 P\n0.929338 0.356419 0.400243 P\n0.286339 0.828676 0.271188 H\n0.713661 0.171324 0.728812 H\n0.882578 0.837192 0.900577 H\n0.117422 0.162808 0.099423 H\n0.394301 0.891664 0.441464 H\n0.605699 0.108336 0.558536 H\n0.536120 0.766748 0.676733 H\n0.463880 0.233252 0.323267 H\n0.910433 0.812416 0.423105 H\n0.089567 0.187584 0.576895 H\n0.965855 0.432830 0.105684 H\n0.034145 0.567170 0.894316 H\n0.958992 0.537396 0.092880 H\n0.041008 0.462604 0.907120 H\n0.674896 0.625625 0.579710 H\n0.325104 0.374375 0.420290 H\n0.895358 0.646217 0.698878 O\n0.104642 0.353783 0.301122 O\n0.031878 0.704848 0.449602 O\n0.968122 0.295152 0.550398 O\n0.660216 0.649519 0.926430 O\n0.339784 0.350481 0.073570 O\n0.957621 0.919242 0.861066 O\n0.042379 0.080758 0.138934 O\n0.722210 0.993353 0.295726 O\n0.277790 0.006647 0.704274 O\n0.636635 0.253186 0.655010 O\n0.363365 0.746814 0.344990 O\n0.775020 0.572684 0.383001 O\n0.224980 0.427316 0.616999 O\n0.636660 0.773000 0.120347 O\n0.363340 0.227000 0.879654 O\n0.999367 0.741888 0.145420 O\n0.000633 0.258112 0.854580 O\n0.437208 0.888506 0.347131 O\n0.562792 0.111494 0.652869 O\n0.317564 0.593260 0.845780 O\n0.682436 0.406740 0.154220 O\n0.609886 0.624806 0.671665 O\n0.390114 0.375194 0.328335 O\n0.141030 0.794773 0.611238 O\n0.858970 0.205227 0.388762 O\n0.370199 0.684216 0.103618 O\n0.629801 0.315784 0.896382 O\n",
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],
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"formula_full": "Al6 Cu1 P4 H16 O28",
"formula_reduced": "Al6CuP4(H4O7)4",
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"energy": -349.81979109,
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}
]
}