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{
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{
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{
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"structure_string": "Li6 Cr2 P4 O16\n1.0\n8.216603 0.000146 0.014378\n0.000089 5.409778 0.000472\n-0.067339 0.000532 6.251065\nLi Cr P O\n6 2 4 16\ndirect\n0.077544 0.750033 0.271513 Li\n0.248231 0.249994 0.503201 Li\n0.424144 0.750020 0.723873 Li\n0.575839 0.249984 0.276126 Li\n0.751763 0.749966 0.496788 Li\n0.922461 0.249994 0.728489 Li\n0.250366 0.249953 0.000602 Cr\n0.749598 0.750049 0.999519 Cr\n0.100471 0.750010 0.765010 P\n0.400070 0.749994 0.232123 P\n0.599942 0.250012 0.767868 P\n0.899567 0.249995 0.234958 P\n0.991951 0.749996 0.966890 O\n0.001238 0.249747 0.437820 O\n0.218211 0.518537 0.771451 O\n0.218212 0.981474 0.771463 O\n0.281964 0.518764 0.228346 O\n0.281981 0.981244 0.228308 O\n0.503978 0.750013 0.433046 O\n0.493028 0.250000 0.971339 O\n0.506972 0.750005 0.028686 O\n0.496012 0.250004 0.566952 O\n0.718033 0.018754 0.771662 O\n0.718033 0.481254 0.771668 O\n0.781797 0.018532 0.228480 O\n0.781778 0.481477 0.228560 O\n0.998728 0.750186 0.562178 O\n0.008085 0.250011 0.033080 O\n",
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{
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{
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"structure_string": "Al12 P16 O64\n1.0\n6.583773 -11.403429 0.000000\n6.583773 11.403429 0.000000\n0.000000 0.000000 18.370379\nAl P O\n12 16 64\ndirect\n0.145009 0.670167 0.490449 Al\n0.525158 0.854991 0.490449 Al\n0.474842 0.145009 0.509551 Al\n0.525158 0.670167 0.990449 Al\n0.670167 0.525158 0.509551 Al\n0.329833 0.474842 0.490449 Al\n0.145009 0.474842 0.990449 Al\n0.670167 0.145009 0.009551 Al\n0.329833 0.854991 0.990449 Al\n0.854991 0.525158 0.009551 Al\n0.854991 0.329833 0.509551 Al\n0.474842 0.329833 0.009551 Al\n0.572089 0.906007 0.926009 P\n0.093993 0.666082 0.926009 P\n0.666082 0.572089 0.073991 P\n0.666667 0.333333 0.404108 P\n0.333333 0.666667 0.595892 P\n0.572089 0.666082 0.426009 P\n0.666667 0.333333 0.904108 P\n0.093993 0.427911 0.426009 P\n0.333333 0.666667 0.095892 P\n0.666082 0.093993 0.573991 P\n0.333918 0.427911 0.926009 P\n0.427911 0.333918 0.573991 P\n0.906007 0.333918 0.073991 P\n0.333918 0.906007 0.426009 P\n0.427911 0.093993 0.073991 P\n0.906007 0.572089 0.573991 P\n0.322798 0.771581 0.066958 O\n0.805262 0.210038 0.054890 O\n0.381870 0.334484 0.650571 O\n0.666667 0.333333 0.821077 O\n0.577449 0.438538 0.068459 O\n0.047387 0.381870 0.349429 O\n0.448782 0.677202 0.066958 O\n0.995383 0.362427 0.482823 O\n0.422551 0.561462 0.931541 O\n0.861089 0.438538 0.568459 O\n0.334484 0.381870 0.849429 O\n0.577449 0.138911 0.568459 O\n0.618130 0.665516 0.349429 O\n0.789962 0.595223 0.054890 O\n0.362427 0.367044 0.517177 O\n0.861089 0.422551 0.068459 O\n0.138911 0.561462 0.431541 O\n0.637573 0.004617 0.982823 O\n0.637573 0.632956 0.482823 O\n0.561462 0.138911 0.068459 O\n0.322798 0.551218 0.566958 O\n0.438538 0.577449 0.431541 O\n0.210038 0.404777 0.945110 O\n0.771581 0.322798 0.433042 O\n0.995383 0.632956 0.982823 O\n0.422551 0.861089 0.431541 O\n0.438538 0.861089 0.931541 O\n0.210038 0.805262 0.445110 O\n0.789962 0.194738 0.554890 O\n0.004617 0.637573 0.517177 O\n0.194738 0.404777 0.445110 O\n0.367044 0.362427 0.982823 O\n0.362427 0.995383 0.017177 O\n0.632956 0.637573 0.017177 O\n0.194738 0.789962 0.945110 O\n0.404777 0.194738 0.054890 O\n0.561462 0.422551 0.568459 O\n0.677202 0.448782 0.433042 O\n0.333333 0.666667 0.678923 O\n0.448782 0.771581 0.566958 O\n0.595223 0.789962 0.445110 O\n0.666667 0.333333 0.321077 O\n0.551218 0.228419 0.433042 O\n0.677202 0.228419 0.933042 O\n0.333333 0.666667 0.178923 O\n0.665516 0.047387 0.650571 O\n0.381870 0.047387 0.150571 O\n0.228419 0.677202 0.566958 O\n0.551218 0.322798 0.933042 O\n0.404777 0.210038 0.554890 O\n0.228419 0.551218 0.066958 O\n0.805262 0.595223 0.554890 O\n0.632956 0.995383 0.517177 O\n0.138911 0.577449 0.931541 O\n0.665516 0.618130 0.150571 O\n0.595223 0.805262 0.945110 O\n0.771581 0.448782 0.933042 O\n0.047387 0.665516 0.849429 O\n0.618130 0.952613 0.849429 O\n0.952613 0.618130 0.650571 O\n0.004617 0.367044 0.017177 O\n0.334484 0.952613 0.349429 O\n0.367044 0.004617 0.482823 O\n0.952613 0.334484 0.150571 O\n",
"nsites": 92,
"nelements": 3,
"elements": [
"Al",
"P",
"O"
],
"chemical_system": "Al-O-P",
"density": 1.1096639298927837,
"density_atomic": 0.033352577645266175,
"volume": 2758.4074903745204,
"volume_molar": 18.05599802225403,
"formula_full": "Al12 P16 O64",
"formula_reduced": "Al3(PO4)4",
"formula_anonymous": "A3B4C16",
"energy": -691.27070585,
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"energy_above_hull": null,
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"energy_uncorrected": -647.30270585,
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"updated_at": "2021-11-28T01:34:43.787000Z",
"spacegroup": 165
},
{
"id": "mp-1188052",
"created_at": "2022-09-04T14:39:06.674526Z",
"structure_string": "Zr1 Ga1 Co2\n1.0\n0.000000 3.039806 3.039806\n3.039806 0.000000 3.039806\n3.039806 3.039806 0.000000\nZr Ga Co\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Zr\n0.500000 0.500000 0.500000 Ga\n0.750000 0.750000 0.750000 Co\n0.250000 0.250000 0.250000 Co\n",
"nsites": 4,
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"elements": [
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"Ga",
"Co"
],
"chemical_system": "Co-Ga-Zr",
"density": 8.241288641484601,
"density_atomic": 0.07120203267132984,
"volume": 56.17817146406604,
"volume_molar": 8.457821404900525,
"formula_full": "Zr1 Ga1 Co2",
"formula_reduced": "ZrGaCo2",
"formula_anonymous": "ABC2",
"energy": -27.56031704,
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"energy_above_hull": null,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:24.202000Z",
"spacegroup": 225
},
{
"id": "mp-1179935",
"created_at": "2022-09-04T14:39:06.674056Z",
"structure_string": "Rb8 Ce2 H24 C6 O34\n1.0\n8.873841 -0.126719 3.022734\n0.774549 10.684464 5.215428\n-0.646342 0.933870 11.742379\nRb Ce H C O\n8 2 24 6 34\ndirect\n0.275329 0.651873 0.079381 Rb\n0.724671 0.348127 0.920619 Rb\n0.288513 0.967685 0.567902 Rb\n0.711487 0.032315 0.432098 Rb\n0.147326 0.920874 0.251462 Rb\n0.852674 0.079126 0.748538 Rb\n0.731397 0.486856 0.305574 Rb\n0.268603 0.513144 0.694426 Rb\n0.882660 0.614343 0.542331 Ce\n0.117340 0.385657 0.457669 Ce\n0.533876 0.731576 0.109237 H\n0.517690 0.953963 0.262408 H\n0.496464 0.830242 0.800167 H\n0.692860 0.598238 0.973601 H\n0.307140 0.401762 0.026399 H\n0.948167 0.705280 0.036986 H\n0.482310 0.046037 0.737592 H\n0.209302 0.987652 0.919983 H\n0.959922 0.505958 0.743289 H\n0.546491 0.746509 0.160429 H\n0.074077 0.898615 0.984020 H\n0.967427 0.792653 0.878853 H\n0.429891 0.706268 0.435561 H\n0.570109 0.293732 0.564439 H\n0.736152 0.808459 0.743865 H\n0.925923 0.101385 0.015980 H\n0.051833 0.294720 0.963014 H\n0.032573 0.207347 0.121147 H\n0.466124 0.268424 0.890763 H\n0.263848 0.191541 0.256135 H\n0.790698 0.012348 0.080017 H\n0.040079 0.494042 0.256711 H\n0.453509 0.253491 0.839571 H\n0.503536 0.169758 0.199833 H\n0.047697 0.206012 0.345410 C\n0.444084 0.321607 0.321712 C\n0.952303 0.793988 0.654590 C\n0.242668 0.195460 0.685602 C\n0.757332 0.804540 0.314398 C\n0.555916 0.678393 0.678288 C\n0.689551 0.891356 0.223019 O\n0.808491 0.762840 0.693613 O\n0.997552 0.850012 0.704145 O\n0.191509 0.237160 0.306387 O\n0.913398 0.382484 0.635786 O\n0.002448 0.149988 0.295855 O\n0.632492 0.572589 0.687626 O\n0.417886 0.986979 0.297908 O\n0.534940 0.345620 0.198097 O\n0.582114 0.013021 0.702092 O\n0.047593 0.205438 0.035336 O\n0.852424 0.834143 0.358150 O\n0.310449 0.108644 0.776981 O\n0.406112 0.125346 0.195228 O\n0.263436 0.319133 0.628227 O\n0.556463 0.787226 0.578514 O\n0.029856 0.761544 0.566995 O\n0.147576 0.165857 0.641850 O\n0.086602 0.617516 0.364214 O\n0.841823 0.083035 0.994434 O\n0.443537 0.212774 0.421486 O\n0.139473 0.559726 0.488882 O\n0.860527 0.440274 0.511118 O\n0.611231 0.226257 0.196931 O\n0.736564 0.680867 0.371773 O\n0.158177 0.916965 0.005566 O\n0.465060 0.654380 0.801903 O\n0.434250 0.989066 0.022932 O\n0.565750 0.010934 0.977068 O\n0.593888 0.874654 0.804772 O\n0.388769 0.773743 0.803069 O\n0.367508 0.427411 0.312374 O\n0.970144 0.238456 0.433005 O\n0.952407 0.794562 0.964664 O\n",
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"elements": [
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],
"chemical_system": "C-Ce-H-O-Rb",
"density": 2.4333155312308072,
"density_atomic": 0.06759587074718564,
"volume": 1094.7414269839996,
"volume_molar": 8.909036444730956,
"formula_full": "Rb8 Ce2 H24 C6 O34",
"formula_reduced": "Rb4CeH12C3O17",
"formula_anonymous": "AB3C4D12E17",
"energy": -421.15403977,
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"updated_at": "2021-11-28T01:34:29.930000Z",
"spacegroup": 2
}
]
}