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{
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"structure_string": "Li7 Mn8 B8 O24\n1.0\n-5.274637 0.000000 0.000000\n-0.058486 -9.076694 0.000000\n2.412882 4.292214 10.448283\nLi Mn B O\n7 8 8 24\ndirect\n0.973689 0.962118 0.086349 Li\n0.715361 0.749815 0.329763 Li\n0.469756 0.462810 0.092483 Li\n0.521344 0.490474 0.827328 Li\n0.224640 0.260029 0.341411 Li\n0.200916 0.222008 0.586839 Li\n0.025981 0.990424 0.834980 Li\n0.975834 0.642995 0.114740 Mn\n0.744973 0.439862 0.377319 Mn\n0.727289 0.038366 0.616031 Mn\n0.477463 0.146407 0.122789 Mn\n0.537837 0.852185 0.865697 Mn\n0.250543 0.935674 0.368199 Mn\n0.212123 0.584217 0.619662 Mn\n0.027146 0.336424 0.867706 Mn\n0.975229 0.315098 0.128926 B\n0.758310 0.106264 0.377568 B\n0.736222 0.384893 0.625215 B\n0.474839 0.813572 0.122979 B\n0.531537 0.187483 0.878627 B\n0.249789 0.610787 0.372828 B\n0.242717 0.895849 0.627065 B\n0.030925 0.685575 0.869062 B\n0.735342 0.348232 0.162869 O\n0.857660 0.481208 0.579076 O\n0.886335 0.273960 0.660109 O\n0.593168 0.913725 0.079391 O\n0.594278 0.682178 0.133108 O\n0.938362 0.833481 0.895023 O\n0.915429 0.572660 0.900713 O\n0.659434 0.982344 0.404169 O\n0.588153 0.205199 0.337484 O\n0.761752 0.144398 0.838761 O\n0.499192 0.607512 0.359698 O\n0.480570 0.400436 0.635349 O\n0.233760 0.845838 0.156959 O\n0.414908 0.786367 0.654241 O\n0.327625 0.003754 0.580595 O\n0.090584 0.411616 0.081176 O\n0.099941 0.188918 0.147890 O\n0.433784 0.332766 0.889599 O\n0.396366 0.080546 0.910639 O\n0.154787 0.508376 0.425582 O\n0.078186 0.708256 0.332637 O\n0.253318 0.650356 0.814280 O\n0.024246 0.130442 0.393021 O\n0.001438 0.893339 0.650040 O\n",
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{
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{
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"structure_string": "K2 Na1 As1 F6\n1.0\n0.000000 4.336124 4.336124\n4.336124 0.000000 4.336124\n4.336124 4.336124 0.000000\nK Na As F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 K\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 As\n0.238387 0.238387 0.761613 F\n0.238387 0.761613 0.761613 F\n0.761613 0.761613 0.238387 F\n0.238387 0.761613 0.238387 F\n0.761613 0.238387 0.761613 F\n0.761613 0.238387 0.238387 F\n",
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{
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{
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{
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"structure_string": "Mg6 Si8\n1.0\n4.326150 0.000000 0.000000\n0.000000 8.012889 0.000000\n0.000000 3.075784 7.552944\nMg Si\n6 8\ndirect\n0.000000 0.549024 0.102612 Mg\n0.500000 0.844869 0.056484 Mg\n0.500000 0.900295 0.433487 Mg\n0.000000 0.925429 0.763431 Mg\n0.500000 0.508378 0.409080 Mg\n0.000000 0.148423 0.118965 Mg\n0.000000 0.639480 0.630438 Si\n0.500000 0.666586 0.805867 Si\n0.000000 0.244717 0.440053 Si\n0.500000 0.145440 0.579172 Si\n0.000000 0.771705 0.301491 Si\n0.000000 0.320640 0.706272 Si\n0.500000 0.382303 0.053036 Si\n0.500000 0.199392 0.853057 Si\n",
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"elements": [
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],
"chemical_system": "Mg-Si",
"density": 2.349885790363046,
"density_atomic": 0.05347134037076257,
"volume": 261.82249973398865,
"volume_molar": 11.26237105380816,
"formula_full": "Mg6 Si8",
"formula_reduced": "Mg3Si4",
"formula_anonymous": "A3B4",
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"updated_at": "2021-11-28T01:37:28.940000Z",
"spacegroup": 6
},
{
"id": "mp-1345407",
"created_at": "2022-09-04T14:46:21.619856Z",
"structure_string": "Li2 Sn2 P4 O14\n1.0\n5.120096 0.000000 0.000000\n-2.206172 6.289081 0.000000\n-0.257900 -3.544346 9.002070\nLi Sn P O\n2 2 4 14\ndirect\n0.059685 0.288432 0.040903 Li\n0.940315 0.711568 0.959097 Li\n0.147521 0.784854 0.336302 Sn\n0.852479 0.215146 0.663698 Sn\n0.289410 0.292895 0.378690 P\n0.502576 0.695823 0.140571 P\n0.497424 0.304177 0.859429 P\n0.710590 0.707105 0.621310 P\n0.084277 0.398920 0.405724 O\n0.146681 0.141802 0.275311 O\n0.291079 0.602267 0.024172 O\n0.439901 0.174535 0.525366 O\n0.187573 0.214720 0.882398 O\n0.591003 0.133593 0.822235 O\n0.525304 0.493457 0.295814 O\n0.474696 0.506543 0.704186 O\n0.408997 0.866407 0.177765 O\n0.812427 0.785280 0.117602 O\n0.560099 0.825465 0.474634 O\n0.708921 0.397733 0.975828 O\n0.853319 0.858198 0.724689 O\n0.915723 0.601080 0.594276 O\n",
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"elements": [
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],
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"density_atomic": 0.07589532114173449,
"volume": 289.8729416918206,
"volume_molar": 7.934798442651893,
"formula_full": "Li2 Sn2 P4 O14",
"formula_reduced": "LiSnP2O7",
"formula_anonymous": "ABC2D7",
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"updated_at": "2021-11-28T01:37:28.587000Z",
"spacegroup": 2
},
{
"id": "mp-39712",
"created_at": "2022-09-04T14:46:21.625739Z",
"structure_string": "Na2 Ca2 Ta2 Ti2 O12\n1.0\n5.550569 0.000000 0.000000\n0.000000 5.456484 0.000000\n0.000000 5.466069 7.753433\nNa Ca Ta Ti O\n2 2 2 2 12\ndirect\n0.226130 0.745657 0.249929 Na\n0.773870 0.745657 0.749929 Na\n0.704963 0.262810 0.250007 Ca\n0.295037 0.262810 0.750007 Ca\n0.243969 0.506196 0.999776 Ta\n0.756031 0.506196 0.499776 Ta\n0.244979 0.009420 0.496956 Ti\n0.755021 0.009420 0.996956 Ti\n0.732302 0.173263 0.751947 O\n0.469890 0.314705 0.462145 O\n0.469022 0.741132 0.038990 O\n0.962252 0.249262 0.456810 O\n0.957310 0.663808 0.044357 O\n0.233270 0.833747 0.749085 O\n0.267698 0.173263 0.251947 O\n0.530110 0.314705 0.962145 O\n0.530978 0.741132 0.538990 O\n0.037748 0.249262 0.956810 O\n0.042690 0.663808 0.544357 O\n0.766730 0.833747 0.249085 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
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"Ca",
"Ta",
"Ti",
"O"
],
"chemical_system": "Ca-Na-O-Ta-Ti",
"density": 5.485686509526295,
"density_atomic": 0.08516978784582221,
"volume": 234.82505364701396,
"volume_molar": 7.070747635184347,
"formula_full": "Na2 Ca2 Ta2 Ti2 O12",
"formula_reduced": "NaCaTaTiO6",
"formula_anonymous": "ABCDE6",
"energy": -171.537035,
"energy_per_atom": -8.57685175,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:37:34.010000Z",
"spacegroup": 7
}
]
}