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{
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{
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{
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"structure_string": "Ca4 Sc4 Al4 Si4 O24\n1.0\n9.083900 0.000000 0.000000\n0.000000 5.512116 0.000000\n0.000000 2.744159 9.639407\nCa Sc Al Si O\n4 4 4 4 24\ndirect\n0.810554 0.751406 0.996946 Ca\n0.310554 0.248594 0.503054 Ca\n0.689446 0.751406 0.496946 Ca\n0.189446 0.248594 0.003054 Ca\n0.902468 0.260567 0.497717 Sc\n0.402468 0.739433 0.002283 Sc\n0.597532 0.260567 0.997717 Sc\n0.097532 0.739433 0.502283 Sc\n0.590119 0.444758 0.288493 Al\n0.909881 0.444758 0.788493 Al\n0.090119 0.555242 0.211507 Al\n0.409881 0.555242 0.711507 Al\n0.592815 0.059365 0.707062 Si\n0.092815 0.940635 0.792938 Si\n0.907185 0.059365 0.207062 Si\n0.407185 0.940635 0.292938 Si\n0.984262 0.133602 0.850781 O\n0.474514 0.651970 0.354953 O\n0.755683 0.467761 0.370792 O\n0.591037 0.535077 0.106199 O\n0.591732 0.983243 0.878642 O\n0.252099 0.963748 0.863272 O\n0.974514 0.348030 0.145047 O\n0.752099 0.036252 0.636728 O\n0.091732 0.016757 0.621358 O\n0.744317 0.467761 0.870792 O\n0.515738 0.133602 0.350781 O\n0.091037 0.464923 0.393801 O\n0.908963 0.535077 0.606199 O\n0.484262 0.866398 0.649219 O\n0.255683 0.532239 0.129208 O\n0.908268 0.983243 0.378642 O\n0.247901 0.963748 0.363272 O\n0.025486 0.651970 0.854953 O\n0.747901 0.036252 0.136728 O\n0.408268 0.016757 0.121358 O\n0.408963 0.464923 0.893801 O\n0.244317 0.532239 0.629208 O\n0.525486 0.348030 0.645047 O\n0.015738 0.866398 0.149219 O\n",
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{
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"structure_string": "Na8 Nb8 O28\n1.0\n0.000000 -5.032457 0.000000\n7.800528 2.516228 -3.375381\n8.130655 -2.516228 13.449987\nNa Nb O\n8 8 28\ndirect\n0.701323 0.428424 0.238794 Na\n0.010260 0.070716 0.264434 Na\n0.296023 0.570716 0.764434 Na\n0.988306 0.928424 0.738794 Na\n0.380964 0.748791 0.249488 Na\n0.618339 0.248791 0.749488 Na\n0.054050 0.999391 0.510192 Na\n0.935149 0.499391 0.010192 Na\n0.665079 0.661261 0.415688 Nb\n0.923901 0.842907 0.084099 Nb\n0.334907 0.342907 0.584099 Nb\n0.080494 0.161261 0.915688 Nb\n0.034219 0.400413 0.406186 Nb\n0.542046 0.100609 0.093917 Nb\n0.964646 0.600609 0.593917 Nb\n0.460008 0.900413 0.906186 Nb\n0.972623 0.608306 0.349582 O\n0.216638 0.894338 0.151038 O\n0.026662 0.394338 0.651038 O\n0.786101 0.108306 0.849582 O\n0.710494 0.424503 0.496050 O\n0.280756 0.077254 0.004927 O\n0.291571 0.577254 0.504927 O\n0.717959 0.924503 0.996050 O\n0.129063 0.259700 0.492337 O\n0.862878 0.242279 0.007438 O\n0.871963 0.742279 0.507438 O\n0.138299 0.759699 0.992337 O\n0.361308 0.010353 0.368637 O\n0.219457 0.489496 0.133636 O\n0.636403 0.989496 0.633636 O\n0.780409 0.510353 0.868637 O\n0.663224 0.847447 0.356219 O\n0.683165 0.651019 0.140284 O\n0.327570 0.151019 0.640284 O\n0.328004 0.347447 0.856219 O\n0.878963 0.265174 0.335605 O\n0.456721 0.239853 0.162625 O\n0.120507 0.739853 0.662625 O\n0.550606 0.765174 0.835605 O\n0.420554 0.502372 0.348455 O\n0.767740 0.998896 0.152469 O\n0.578688 0.498896 0.652469 O\n0.233363 0.002372 0.848455 O\n",
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"formula_full": "Na8 Nb8 O28",
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{
"id": "mp-753118",
"created_at": "2022-09-04T14:45:16.830781Z",
"structure_string": "Li12 Fe6 Si6 O24\n1.0\n5.069217 -0.000127 -0.000145\n2.534501 4.389885 0.000062\n0.000275 0.000192 23.276326\nLi Fe Si O\n12 6 6 24\ndirect\n0.440831 0.888245 0.292882 Li\n0.440770 0.888206 0.792871 Li\n0.670954 0.440838 0.459567 Li\n0.670981 0.440726 0.959579 Li\n0.888198 0.671021 0.126226 Li\n0.888145 0.670984 0.626235 Li\n0.329062 0.111795 0.040419 Li\n0.329026 0.111791 0.540427 Li\n0.111837 0.559162 0.373768 Li\n0.111902 0.559046 0.873793 Li\n0.559158 0.329042 0.207107 Li\n0.559094 0.329041 0.707102 Li\n0.545816 0.454011 0.583315 Fe\n0.999556 0.546021 0.250026 Fe\n0.454517 0.999543 0.916676 Fe\n0.546144 0.454280 0.083290 Fe\n0.999809 0.546265 0.750047 Fe\n0.454610 0.999594 0.416636 Fe\n0.805717 0.194381 0.333338 Si\n0.805631 0.194340 0.833335 Si\n0.194352 0.000028 0.166668 Si\n0.194266 0.000067 0.666676 Si\n0.999996 0.805715 0.499999 Si\n0.000047 0.805618 0.000015 Si\n0.288659 0.852355 0.480924 O\n0.288703 0.852274 0.980928 O\n0.858955 0.288809 0.147624 O\n0.858891 0.288745 0.647609 O\n0.141109 0.147694 0.352380 O\n0.141007 0.147646 0.852372 O\n0.852302 0.859039 0.314275 O\n0.852247 0.858937 0.814307 O\n0.147698 0.711317 0.185716 O\n0.147597 0.711338 0.685737 O\n0.711388 0.140973 0.019067 O\n0.711300 0.141007 0.519054 O\n0.677355 0.437694 0.279167 O\n0.677199 0.437667 0.779177 O\n0.437684 0.885042 0.112493 O\n0.437580 0.885015 0.612503 O\n0.884968 0.677376 0.445839 O\n0.884977 0.677335 0.945856 O\n0.115023 0.562313 0.054151 O\n0.114930 0.562363 0.554145 O\n0.322668 0.115016 0.220825 O\n0.322593 0.115034 0.720830 O\n0.562368 0.322711 0.387485 O\n0.562380 0.322544 0.887505 O\n",
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},
{
"id": "mp-754949",
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"structure_string": "Li8 Mn4 Si8 O24\n1.0\n-0.001434 -0.000864 7.305300\n-9.843450 3.692293 0.001553\n0.000970 -7.382249 0.000529\nLi Mn Si O\n8 4 8 24\ndirect\n0.721327 0.835122 0.191072 Li\n0.221324 0.835114 0.691091 Li\n0.471312 0.663970 0.355604 Li\n0.971292 0.663977 0.855631 Li\n0.471281 0.335033 0.644804 Li\n0.971266 0.335003 0.144734 Li\n0.721079 0.163930 0.809171 Li\n0.221080 0.163940 0.309151 Li\n0.217093 0.499570 0.500385 Mn\n0.466977 0.999421 0.500076 Mn\n0.717122 0.499571 0.000404 Mn\n0.966963 0.999432 0.000155 Mn\n0.286980 0.832461 0.101360 Si\n0.786997 0.832497 0.601376 Si\n0.537302 0.666866 0.768615 Si\n0.037237 0.666870 0.268592 Si\n0.536861 0.332085 0.231737 Si\n0.036860 0.332072 0.731747 Si\n0.286796 0.166675 0.898975 Si\n0.786793 0.166693 0.398986 Si\n0.315878 0.982757 0.259804 O\n0.815849 0.982788 0.759895 O\n0.567053 0.516514 0.776084 O\n0.066765 0.516531 0.276050 O\n0.565969 0.482397 0.224088 O\n0.065958 0.482405 0.724113 O\n0.316142 0.016422 0.740584 O\n0.816112 0.016444 0.240626 O\n0.131724 0.825778 0.939225 O\n0.631742 0.825818 0.439264 O\n0.881811 0.673484 0.113263 O\n0.381835 0.673471 0.613275 O\n0.881129 0.325305 0.886787 O\n0.381135 0.325320 0.386793 O\n0.131191 0.173152 0.060730 O\n0.631149 0.173163 0.560707 O\n0.237619 0.725389 0.219133 O\n0.737648 0.725447 0.719173 O\n0.487699 0.774154 0.993466 O\n0.987682 0.774154 0.493435 O\n0.487211 0.225140 0.006886 O\n0.987214 0.225138 0.506882 O\n0.237610 0.273763 0.781196 O\n0.737603 0.273765 0.281191 O\n",
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},
{
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"created_at": "2022-09-04T14:47:17.073031Z",
"structure_string": "Mg8 P8 O32\n1.0\n3.998276 9.428772 0.000000\n-3.998276 9.428772 0.000000\n0.000000 2.610081 8.532827\nMg P O\n8 8 32\ndirect\n0.546293 0.453707 0.250000 Mg\n0.453707 0.546293 0.750000 Mg\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.578764 0.795100 0.059806 Mg\n0.204900 0.421236 0.440194 Mg\n0.421236 0.204900 0.940194 Mg\n0.795100 0.578764 0.559806 Mg\n0.235689 0.143600 0.265383 P\n0.856400 0.764311 0.234617 P\n0.764311 0.856400 0.734617 P\n0.143600 0.235689 0.765383 P\n0.418602 0.774870 0.415001 P\n0.225130 0.581398 0.084999 P\n0.581398 0.225130 0.584999 P\n0.774870 0.418602 0.915001 P\n0.237497 0.985249 0.370097 O\n0.014751 0.762503 0.129903 O\n0.762503 0.014751 0.629903 O\n0.985249 0.237497 0.870097 O\n0.286995 0.194921 0.370536 O\n0.805079 0.713005 0.129464 O\n0.713005 0.805079 0.629464 O\n0.194921 0.286995 0.870536 O\n0.049408 0.301423 0.207693 O\n0.698577 0.950592 0.292307 O\n0.950592 0.698577 0.792307 O\n0.301423 0.049408 0.707693 O\n0.389678 0.049282 0.129354 O\n0.950718 0.610322 0.370646 O\n0.610322 0.950718 0.870646 O\n0.049282 0.389678 0.629354 O\n0.500370 0.679695 0.264100 O\n0.320305 0.499630 0.235900 O\n0.499630 0.320305 0.735900 O\n0.679695 0.500370 0.764100 O\n0.551672 0.778572 0.458481 O\n0.221428 0.448328 0.041519 O\n0.448328 0.221428 0.541519 O\n0.778572 0.551672 0.958481 O\n0.360495 0.693221 0.551034 O\n0.306779 0.639505 0.948966 O\n0.639505 0.306779 0.448966 O\n0.693221 0.360495 0.051034 O\n0.363974 0.863180 0.962912 O\n0.136820 0.636026 0.537088 O\n0.636026 0.136820 0.037088 O\n0.863180 0.363974 0.462912 O\n",
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{
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"formula_full": "Ba1 La7 Mg5 Nb3 O24",
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"formula_anonymous": "AB3C5D7E24",
"energy": -332.25373968,
"energy_per_atom": -8.306343492,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -315.76573968,
"band_gap": 2.902300000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0023499,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:35.570000Z",
"spacegroup": 8
}
]
}