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{
"id": "mp-629690",
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"structure_string": "Bi4 Pb6 S12\n1.0\n2.064339 6.886488 0.000000\n-2.064339 6.886488 0.000000\n0.000000 0.872640 21.047694\nBi Pb S\n4 6 12\ndirect\n0.403669 0.403669 0.135022 Bi\n0.860911 0.860911 0.550042 Bi\n0.139089 0.139089 0.449958 Bi\n0.596331 0.596331 0.864978 Bi\n0.582054 0.582054 0.634309 Pb\n0.417946 0.417946 0.365691 Pb\n0.865486 0.865486 0.954073 Pb\n0.673452 0.673452 0.238392 Pb\n0.134514 0.134514 0.045927 Pb\n0.326548 0.326548 0.761608 Pb\n0.315149 0.315149 0.250425 S\n0.767110 0.767110 0.101387 S\n0.764865 0.764865 0.415330 S\n0.941458 0.941458 0.663415 S\n0.684851 0.684851 0.749575 S\n0.235135 0.235135 0.584670 S\n0.500000 0.500000 0.000000 S\n0.232890 0.232890 0.898613 S\n0.058542 0.058542 0.336585 S\n0.034649 0.034649 0.164436 S\n0.500000 0.500000 0.500000 S\n0.965351 0.965351 0.835564 S\n",
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{
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"structure_string": "Li2 Mn8 P6 O24\n1.0\n6.619484 6.103315 0.000000\n-6.619484 6.103315 0.000000\n0.000000 2.924271 6.063191\nLi Mn P O\n2 8 6 24\ndirect\n0.999145 0.000855 0.750000 Li\n0.000855 0.999145 0.250000 Li\n0.939243 0.631150 0.628360 Mn\n0.631150 0.939243 0.128360 Mn\n0.502514 0.497486 0.750000 Mn\n0.261252 0.738748 0.750000 Mn\n0.497486 0.502514 0.250000 Mn\n0.738748 0.261252 0.250000 Mn\n0.368850 0.060757 0.871640 Mn\n0.060757 0.368850 0.371640 Mn\n0.666097 0.885986 0.620625 P\n0.885986 0.666097 0.120625 P\n0.711522 0.288478 0.750000 P\n0.288478 0.711522 0.250000 P\n0.114014 0.333903 0.879375 P\n0.333903 0.114014 0.379375 P\n0.834216 0.846168 0.599672 O\n0.605102 0.954810 0.806951 O\n0.846168 0.834216 0.099672 O\n0.954810 0.605102 0.306951 O\n0.319328 0.993036 0.607830 O\n0.730618 0.462858 0.754158 O\n0.537864 0.736734 0.668397 O\n0.736928 0.183634 0.959693 O\n0.816366 0.263072 0.540307 O\n0.993036 0.319328 0.107830 O\n0.462858 0.730618 0.254158 O\n0.736734 0.537864 0.168397 O\n0.263266 0.462136 0.831603 O\n0.537142 0.269382 0.745842 O\n0.006963 0.680672 0.892170 O\n0.183634 0.736928 0.459693 O\n0.263072 0.816366 0.040307 O\n0.462136 0.263266 0.331603 O\n0.269382 0.537142 0.245842 O\n0.680672 0.006964 0.392170 O\n0.045190 0.394898 0.693049 O\n0.153832 0.165784 0.900328 O\n0.394898 0.045190 0.193049 O\n0.165784 0.153832 0.400328 O\n",
"nsites": 40,
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],
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"density_atomic": 0.08164673541145749,
"volume": 489.9154852722599,
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"formula_full": "Li2 Mn8 P6 O24",
"formula_reduced": "LiMn4(PO4)3",
"formula_anonymous": "AB3C4D12",
"energy": -328.8552307,
"energy_per_atom": -8.2213807675,
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"spacegroup": 15
},
{
"id": "mp-1112025",
"created_at": "2022-09-04T14:46:12.950820Z",
"structure_string": "K2 Y1 Hg1 Br6\n1.0\n0.000000 5.830419 5.830419\n5.830419 0.000000 5.830419\n5.830419 5.830419 0.000000\nK Y Hg Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 Y\n0.500000 0.500000 0.500000 Hg\n0.760415 0.239585 0.239585 Br\n0.239585 0.239585 0.760415 Br\n0.239585 0.760415 0.760415 Br\n0.239585 0.760415 0.239585 Br\n0.760415 0.239585 0.760415 Br\n0.760415 0.760415 0.239585 Br\n",
"nsites": 10,
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"elements": [
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],
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"density": 3.5486479656337084,
"density_atomic": 0.02522729615759322,
"volume": 396.3960282358709,
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"formula_full": "K2 Y1 Hg1 Br6",
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"formula_anonymous": "ABC2D6",
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"updated_at": "2021-11-28T01:37:30.379000Z",
"spacegroup": 225
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{
"id": "mp-780773",
"created_at": "2022-09-04T14:46:12.951755Z",
"structure_string": "Fe10 O9 F11\n1.0\n4.779724 0.000000 0.000000\n-0.276000 4.774506 0.000000\n-0.033442 -0.008954 15.448773\nFe O F\n10 9 11\ndirect\n0.012573 0.990993 0.994479 Fe\n0.045027 0.022075 0.803535 Fe\n0.001875 0.000824 0.600612 Fe\n0.983355 0.963264 0.396704 Fe\n0.983688 0.962452 0.203440 Fe\n0.462911 0.523336 0.904119 Fe\n0.512703 0.501816 0.508305 Fe\n0.502139 0.489668 0.695173 Fe\n0.480144 0.548995 0.300442 Fe\n0.522320 0.496976 0.092302 Fe\n0.195329 0.818926 0.899448 O\n0.178856 0.805971 0.299310 O\n0.699551 0.702470 0.999916 O\n0.700949 0.691787 0.601190 O\n0.681449 0.685052 0.400468 O\n0.680200 0.683647 0.197849 O\n0.298098 0.306388 0.004250 O\n0.322143 0.323486 0.800618 O\n0.310947 0.301316 0.598302 O\n0.212636 0.805984 0.707644 F\n0.199342 0.794778 0.491213 F\n0.190252 0.803786 0.102709 F\n0.711080 0.718176 0.800006 F\n0.289383 0.294859 0.397764 F\n0.288211 0.292773 0.200532 F\n0.813168 0.201926 0.899895 F\n0.802437 0.194218 0.488205 F\n0.813110 0.204219 0.709846 F\n0.809583 0.184836 0.103544 F\n0.796539 0.185003 0.298180 F\n",
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"elements": [
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"density": 4.292850353101716,
"density_atomic": 0.08509342415299966,
"volume": 352.5536820102504,
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"formula_full": "Fe10 O9 F11",
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"formula_anonymous": "A9B10C11",
"energy": -212.58780058,
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{
"id": "mp-504650",
"created_at": "2022-09-04T14:46:12.955987Z",
"structure_string": "La6 Cu2 Si2 S14\n1.0\n5.180792 -8.973395 0.000000\n5.180792 8.973395 0.000000\n0.000000 0.000000 5.855492\nLa Cu Si S\n6 2 2 14\ndirect\n0.122763 0.356435 0.249351 La\n0.766329 0.122763 0.749351 La\n0.356435 0.233671 0.749351 La\n0.643565 0.766329 0.249351 La\n0.233671 0.877237 0.249351 La\n0.877237 0.643565 0.749351 La\n0.000000 0.000000 0.275438 Cu\n0.000000 0.000000 0.775438 Cu\n0.333333 0.666667 0.663731 Si\n0.666667 0.333333 0.163731 Si\n0.084544 0.248103 0.762220 S\n0.836441 0.084544 0.262220 S\n0.248103 0.163559 0.262220 S\n0.751897 0.836441 0.762220 S\n0.163559 0.915456 0.762220 S\n0.915456 0.751897 0.262220 S\n0.409970 0.525337 0.523027 S\n0.884633 0.409970 0.023027 S\n0.525337 0.115367 0.023027 S\n0.474663 0.884633 0.523027 S\n0.115367 0.590030 0.523027 S\n0.590030 0.474663 0.023027 S\n0.333333 0.666667 0.025037 S\n0.666667 0.333333 0.525037 S\n",
"nsites": 24,
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"elements": [
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"Si",
"S"
],
"chemical_system": "Cu-La-S-Si",
"density": 4.470127895084109,
"density_atomic": 0.04408236764567745,
"volume": 544.4353668320568,
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"formula_full": "La6 Cu2 Si2 S14",
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"energy": -153.16116897,
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"spacegroup": 173
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{
"id": "mp-585189",
"created_at": "2022-09-04T14:46:12.960392Z",
"structure_string": "Li2 Mn8 P6 O24\n1.0\n-3.414428 3.414428 9.795469\n3.414428 -3.414428 9.795469\n3.414428 3.414428 -9.795469\nLi Mn P O\n2 8 6 24\ndirect\n0.500000 0.500000 0.000000 Li\n0.250000 0.750000 0.500000 Li\n0.375000 0.889489 0.014489 Mn\n0.518439 0.018439 0.500000 Mn\n0.768439 0.768439 0.000000 Mn\n0.981561 0.481561 0.500000 Mn\n0.110511 0.125000 0.485511 Mn\n0.875000 0.360511 0.985511 Mn\n0.231561 0.231561 0.000000 Mn\n0.639489 0.625000 0.514489 Mn\n0.000000 0.000000 0.000000 P\n0.375000 0.472520 0.597520 P\n0.750000 0.250000 0.500000 P\n0.875000 0.777480 0.402480 P\n0.222520 0.625000 0.097520 P\n0.527480 0.125000 0.902480 P\n0.228934 0.987329 0.134290 O\n0.280456 0.551480 0.707867 O\n0.469544 0.677411 0.771024 O\n0.521066 0.155356 0.258394 O\n0.539653 0.333350 0.662190 O\n0.737329 0.478934 0.634290 O\n0.844644 0.103038 0.365710 O\n0.012671 0.146962 0.241606 O\n0.671160 0.877463 0.337810 O\n0.896962 0.262671 0.741606 O\n0.906387 0.698520 0.228976 O\n0.083350 0.789653 0.162190 O\n0.122537 0.460347 0.793697 O\n0.843613 0.572589 0.292133 O\n0.853038 0.094644 0.865710 O\n0.078840 0.916650 0.706303 O\n0.301480 0.530456 0.207867 O\n0.427411 0.719544 0.271024 O\n0.322589 0.093613 0.792133 O\n0.448520 0.156387 0.728976 O\n0.210347 0.372537 0.293697 O\n0.627463 0.921160 0.837810 O\n0.666650 0.328840 0.206303 O\n0.905356 0.771066 0.758394 O\n",
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"formula_full": "Li2 Mn8 P6 O24",
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{
"id": "mp-1028199",
"created_at": "2022-09-04T14:46:12.977607Z",
"structure_string": "Mg14 Al1 Zn1\n1.0\n6.279045 -0.000000 -0.000000\n-3.139523 5.437812 0.000000\n0.000000 0.000000 10.299474\nMg Al Zn\n14 1 1\ndirect\n0.166698 0.833348 0.125000 Mg\n0.166168 0.833083 0.625000 Mg\n0.666652 0.333302 0.125000 Mg\n0.666917 0.333832 0.625000 Mg\n0.666652 0.833348 0.125000 Mg\n0.666917 0.833083 0.625000 Mg\n0.331226 0.168774 0.375458 Mg\n0.331226 0.168774 0.874542 Mg\n0.331226 0.662452 0.375458 Mg\n0.331226 0.662452 0.874542 Mg\n0.837548 0.168774 0.375458 Mg\n0.837548 0.168774 0.874542 Mg\n0.833333 0.666667 0.375914 Mg\n0.833333 0.666667 0.874086 Mg\n0.166667 0.333333 0.125000 Al\n0.166667 0.333333 0.625000 Zn\n",
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"elements": [
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],
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"volume": 351.6679824862148,
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{
"id": "mp-1097025",
"created_at": "2022-09-04T14:46:12.962496Z",
"structure_string": "Ga4 Fe8 B4 O20\n1.0\n3.059012 0.000000 0.000000\n0.000000 9.672849 0.000000\n0.000000 0.000000 12.411778\nGa Fe B O\n4 8 4 20\ndirect\n0.000000 0.742293 0.382675 Ga\n0.000000 0.257707 0.617325 Ga\n0.000000 0.242293 0.117325 Ga\n0.000000 0.757707 0.882675 Ga\n0.500000 0.500866 0.222017 Fe\n0.500000 0.499134 0.777983 Fe\n0.500000 0.000866 0.277983 Fe\n0.500000 0.999134 0.722017 Fe\n0.500000 0.500000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.000000 0.769435 0.137042 B\n0.000000 0.230565 0.862958 B\n0.000000 0.269435 0.362958 B\n0.000000 0.730565 0.637042 B\n0.000000 0.843871 0.040651 O\n0.000000 0.156129 0.959349 O\n0.000000 0.343871 0.459349 O\n0.000000 0.656129 0.540651 O\n0.500000 0.615695 0.357669 O\n0.500000 0.384305 0.642331 O\n0.500000 0.115695 0.142331 O\n0.500000 0.884305 0.857669 O\n0.000000 0.626149 0.137456 O\n0.000000 0.373851 0.862544 O\n0.000000 0.126149 0.362544 O\n0.000000 0.873851 0.637456 O\n0.500000 0.877352 0.417380 O\n0.500000 0.122648 0.582620 O\n0.500000 0.377352 0.082620 O\n0.500000 0.622648 0.917380 O\n0.000000 0.841027 0.234574 O\n0.000000 0.158973 0.765426 O\n0.000000 0.341027 0.265426 O\n0.000000 0.658973 0.734574 O\n",
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"volume": 367.2565819441348,
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"formula_full": "Ga4 Fe8 B4 O20",
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{
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