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{
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{
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{
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{
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"structure_string": "Li3 Fe4 O8\n1.0\n5.617249 -0.000271 0.003688\n-2.810146 3.978083 2.798470\n-0.002893 -0.087237 5.757201\nLi Fe O\n3 4 8\ndirect\n-0.000000 0.499999 0.500000 Li\n0.500000 0.499999 0.500000 Li\n0.500000 -0.000000 0.500000 Li\n-0.000001 0.500000 0.000000 Fe\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.000000 Fe\n0.500000 0.000000 0.000000 Fe\n0.242538 0.979407 0.783658 O\n0.263064 0.526195 0.216343 O\n0.241242 0.482413 0.776346 O\n0.263062 0.020600 0.216338 O\n0.736937 0.979398 0.783663 O\n0.758758 0.517586 0.223655 O\n0.736935 0.473803 0.783658 O\n0.757462 0.020592 0.216343 O\n",
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{
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{
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{
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"structure_string": "Li4 Fe5 O10\n1.0\n4.913303 -0.021832 0.029132\n0.885713 4.908905 -0.017658\n2.433412 2.035554 6.829889\nLi Fe O\n4 5 10\ndirect\n0.226558 0.497139 0.565721 Li\n0.502477 0.013472 0.494018 Li\n0.602632 0.509636 0.785905 Li\n0.788551 0.500056 0.407798 Li\n0.111718 0.995628 0.307402 Fe\n-0.007027 0.508833 0.010357 Fe\n0.689114 -0.002164 0.106974 Fe\n0.301372 0.997604 0.897975 Fe\n0.898053 0.001197 0.692896 Fe\n0.651915 0.777820 0.940347 O\n0.776250 0.223911 0.241437 O\n0.551519 0.224828 0.667115 O\n0.452498 0.780219 0.336481 O\n0.040390 0.783206 0.146035 O\n0.344313 0.222385 0.052299 O\n0.123766 0.222159 0.460546 O\n0.874318 0.770633 0.543746 O\n0.233670 0.763978 0.759263 O\n0.948089 0.219670 0.858604 O\n",
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"structure_string": "Mg2 H4 C6 O8\n1.0\n4.430871 0.003373 -1.560805\n-0.597716 5.623625 -1.682741\n-0.032265 -0.019033 6.977235\nMg H C O\n2 4 6 8\ndirect\n0.522574 0.482781 0.185362 Mg\n0.030327 0.982790 0.185360 Mg\n0.847332 0.511885 0.715282 H\n0.937631 0.812336 0.694732 H\n0.124640 0.312323 0.694720 H\n0.235547 0.011894 0.715283 H\n0.171621 0.826060 0.698703 C\n0.894630 0.326050 0.698702 C\n0.400785 0.789520 0.896471 C\n0.183348 0.699819 0.479697 C\n0.663879 0.199817 0.479698 C\n0.863226 0.289518 0.896478 C\n0.406677 0.110598 0.454532 O\n0.743969 0.213605 0.321745 O\n0.415356 0.610591 0.454527 O\n0.610955 0.319531 0.920292 O\n0.676872 0.819533 0.920272 O\n0.097308 0.243844 0.038475 O\n0.308700 0.743837 0.038478 O\n0.945315 0.713605 0.321745 O\n",
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{
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"created_at": "2022-09-04T14:37:04.983581Z",
"updated_at": "2022-09-04T14:37:04.983604Z",
"structure_string": "Li4 Fe4 Si4 O16\n1.0\n5.566021 0.000000 0.000000\n0.000000 5.566021 0.000000\n0.000000 0.000000 7.837684\nLi Fe Si O\n4 4 4 16\ndirect\n0.768485 0.000000 0.750000 Li\n0.231515 0.000000 0.250000 Li\n0.000000 0.768485 0.500000 Li\n0.000000 0.231515 0.000000 Li\n0.500000 0.753926 0.500000 Fe\n0.753926 0.500000 0.750000 Fe\n0.246073 0.500000 0.250000 Fe\n0.500000 0.246073 0.000000 Fe\n0.251568 0.251568 0.625000 Si\n0.748432 0.251568 0.375000 Si\n0.251568 0.748432 0.874999 Si\n0.748432 0.748432 0.125000 Si\n0.004306 0.262215 0.739460 O\n0.995694 0.262215 0.260539 O\n0.497107 0.260209 0.752703 O\n0.502893 0.260209 0.247296 O\n0.260209 0.502893 0.002703 O\n0.739791 0.502893 -0.002703 O\n0.260209 0.497107 0.497296 O\n0.262215 0.004306 0.510539 O\n0.497107 0.739791 0.747296 O\n0.502893 0.739791 0.252703 O\n0.995694 0.737785 0.239460 O\n0.004306 0.737785 0.760539 O\n0.737785 0.995694 0.010540 O\n0.737785 0.004306 0.489460 O\n0.739791 0.497107 0.502703 O\n0.262215 0.995694 0.989460 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Fe",
"Si",
"O"
],
"chemical_system": "Fe-Li-O-Si",
"density": 4.236394861764342,
"density_atomic": 0.11531361857795679,
"volume": 242.81607277002448,
"volume_molar": 5.222402032183895,
"formula_full": "Li4 Fe4 Si4 O16",
"formula_reduced": "LiFeSiO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 2.441046871428572,
"spacegroup": 95
}
]
}