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{
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{
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{
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{
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"structure_string": "Li1 Mg14 B1 O15\n1.0\n8.586772 0.000000 0.000000\n0.000000 8.295318 0.000000\n0.000000 0.000000 4.267151\nLi Mg B O\n1 14 1 15\ndirect\n0.997227 0.000000 -0.000000 Li\n0.499735 0.000000 -0.000000 Mg\n0.500186 0.500000 -0.000000 Mg\n0.999657 0.258536 0.500000 Mg\n0.999657 0.741464 0.500000 Mg\n0.497193 0.249511 0.500000 Mg\n0.497193 0.750489 0.500000 Mg\n0.240313 0.000000 0.500000 Mg\n0.243131 0.500000 0.500000 Mg\n0.757286 0.000000 0.500000 Mg\n0.759101 0.500000 0.500000 Mg\n0.246921 0.246308 0.000000 Mg\n0.246921 0.753692 -0.000000 Mg\n0.749141 0.258126 0.000000 Mg\n0.749141 0.741874 -0.000000 Mg\n0.060955 0.500000 -0.000000 B\n0.243700 0.000000 -0.000000 O\n0.751016 0.000000 -0.000000 O\n0.727088 0.500000 -0.000000 O\n0.245485 0.250708 0.500000 O\n0.245485 0.749292 0.500000 O\n0.752593 0.251598 0.500000 O\n0.752593 0.748402 0.500000 O\n-0.000941 0.000000 0.500000 O\n0.008461 0.500000 0.500000 O\n0.498354 0.000000 0.500000 O\n0.485346 0.500000 0.500000 O\n0.007171 0.326981 -0.000000 O\n0.007171 0.673019 0.000000 O\n0.491360 0.250698 0.000000 O\n0.491360 0.749302 -0.000000 O\n",
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{
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{
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"structure_string": "Li4 C1 O4\n1.0\n-2.116384 2.132875 3.952570\n2.116384 -2.132875 3.952570\n2.116384 2.132875 -3.952570\nLi C O\n4 1 4\ndirect\n0.854656 0.450733 0.017205 Li\n0.566472 0.549267 0.403923 Li\n0.433528 0.837451 0.982795 Li\n0.145344 0.162549 0.596077 Li\n0.000000 0.000000 0.000000 C\n0.084448 0.702161 0.999511 O\n0.702650 0.084937 0.000489 O\n0.915552 0.915063 0.617713 O\n0.297350 0.297839 0.382287 O\n",
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{
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{
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{
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"updated_at": "2021-11-28T01:35:16.039000Z",
"spacegroup": 166
},
{
"id": "mp-761952",
"created_at": "2022-09-04T14:40:38.510362Z",
"structure_string": "Li10 Sb2 P8 O28\n1.0\n7.251559 0.000000 0.000000\n3.099931 7.997033 0.000000\n2.240313 1.431026 9.501733\nLi Sb P O\n10 2 8 28\ndirect\n0.337770 0.184501 0.276559 Li\n0.314578 0.251685 0.587256 Li\n0.752543 0.263501 0.099412 Li\n0.032886 0.462386 0.141052 Li\n0.446249 0.483770 0.356579 Li\n0.553751 0.516230 0.643421 Li\n0.967114 0.537614 0.858948 Li\n0.247457 0.736499 0.900588 Li\n0.685422 0.748315 0.412744 Li\n0.662230 0.815499 0.723441 Li\n0.875721 0.147201 0.759688 Sb\n0.124279 0.852799 0.240312 Sb\n0.162474 0.144594 0.962391 P\n0.690204 0.099495 0.452264 P\n0.415460 0.341136 0.943759 P\n0.877116 0.362991 0.428758 P\n0.122884 0.637009 0.571242 P\n0.584540 0.658864 0.056241 P\n0.309796 0.900505 0.547736 P\n0.837526 0.855406 0.037609 P\n0.216205 0.058588 0.621280 O\n0.076454 0.205014 0.104474 O\n0.795232 0.041422 0.038588 O\n0.656607 0.062940 0.613412 O\n0.023046 0.260826 0.850316 O\n0.501046 0.228509 0.397455 O\n0.372029 0.181874 0.905233 O\n0.074622 0.370045 0.340293 O\n0.460510 0.301863 0.092675 O\n0.862119 0.189823 0.399313 O\n0.600583 0.349414 0.827455 O\n0.867304 0.342929 0.592017 O\n0.230862 0.497314 0.922931 O\n0.308453 0.486330 0.603169 O\n0.691547 0.513670 0.396831 O\n0.769138 0.502686 0.077069 O\n0.132696 0.657071 0.407983 O\n0.399417 0.650586 0.172545 O\n0.137881 0.810177 0.600687 O\n0.539490 0.698137 0.907325 O\n0.925378 0.629955 0.659707 O\n0.627971 0.818126 0.094767 O\n0.498954 0.771491 0.602545 O\n0.976954 0.739174 0.149684 O\n0.343393 0.937060 0.386588 O\n0.204768 0.958578 0.961412 O\n0.923546 0.794986 0.895526 O\n0.783795 0.941412 0.378720 O\n",
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"nelements": 4,
"elements": [
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"P",
"O"
],
"chemical_system": "Li-O-P-Sb",
"density": 3.039831016062421,
"density_atomic": 0.08711203150862543,
"volume": 551.0145862600766,
"volume_molar": 6.913098748481965,
"formula_full": "Li10 Sb2 P8 O28",
"formula_reduced": "Li5Sb(P2O7)2",
"formula_anonymous": "AB4C5D14",
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"energy_per_atom": -6.95251812875,
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"is_stable": null,
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"energy_uncorrected": -314.48487018,
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"updated_at": "2021-11-28T01:35:04.107000Z",
"spacegroup": 2
},
{
"id": "mp-1096608",
"created_at": "2022-09-04T14:44:13.182627Z",
"structure_string": "Ba1 Sr1 Tl2\n1.0\n-6.228109 7.204033 10.201383\n6.228109 -7.204033 10.201383\n6.228109 7.204033 -10.201383\nBa Sr Tl\n1 1 2\ndirect\n0.000000 0.500000 0.500000 Ba\n0.000000 0.000000 0.000000 Sr\n0.000000 0.247226 0.247226 Tl\n0.000000 0.752774 0.752774 Tl\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ba",
"Sr",
"Tl"
],
"chemical_system": "Ba-Sr-Tl",
"density": 0.5747661491472121,
"density_atomic": 0.0021847867272811092,
"volume": 1830.8423197800457,
"volume_molar": 275.6397539770092,
"formula_full": "Ba1 Sr1 Tl2",
"formula_reduced": "BaSrTl2",
"formula_anonymous": "ABC2",
"energy": -3.79513794,
"energy_per_atom": -0.948784485,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -3.79513794,
"band_gap": 0.4237999999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:30.482000Z",
"spacegroup": 71
}
]
}