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{
"id": "mp-1080344",
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"structure_string": "Ce8 Se16\n1.0\n7.878713 0.000000 0.000000\n0.000000 13.766657 0.000000\n0.000000 0.000000 14.171621\nCe Se\n8 16\ndirect\n0.652372 0.562648 0.840133 Ce\n0.847628 0.937352 0.840133 Ce\n0.152372 0.437352 0.659867 Ce\n0.347628 0.062648 0.659867 Ce\n0.347628 0.437352 0.159867 Ce\n0.152372 0.062648 0.159867 Ce\n0.847628 0.562648 0.340133 Ce\n0.652372 0.937352 0.340133 Ce\n0.427310 0.549265 0.696197 Se\n0.072690 0.950735 0.696197 Se\n0.927310 0.450735 0.803803 Se\n0.572690 0.049265 0.803803 Se\n0.572690 0.450735 0.303803 Se\n0.927310 0.049265 0.303803 Se\n0.072690 0.549265 0.196197 Se\n0.427310 0.950735 0.196197 Se\n0.500000 0.500000 0.000000 Se\n0.000000 0.000000 0.000000 Se\n0.000000 0.500000 0.500000 Se\n0.500000 0.000000 0.500000 Se\n0.750000 0.750000 0.862064 Se\n0.250000 0.250000 0.637936 Se\n0.250000 0.250000 0.137936 Se\n0.750000 0.750000 0.362064 Se\n",
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{
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"nsites": 30,
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"elements": [
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],
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"density": 1.728856292313527,
"density_atomic": 0.05598751630110403,
"volume": 535.8337354823583,
"volume_molar": 10.756220596771229,
"formula_full": "Co2 N4 O24",
"formula_reduced": "Co(NO6)2",
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"spacegroup": 15
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{
"id": "mp-1196465",
"created_at": "2022-09-04T14:46:56.247504Z",
"structure_string": "K8 Zr4 S8 O40 F8\n1.0\n7.596943 0.000000 0.000000\n0.000000 10.885151 0.000000\n0.000000 4.453745 13.247014\nK Zr S O F\n8 4 8 40 8\ndirect\n0.755395 0.976170 0.436307 K\n0.255395 0.023830 0.063693 K\n0.244605 0.023830 0.563693 K\n0.744605 0.976170 0.936307 K\n0.012241 0.348572 0.826492 K\n0.512241 0.651428 0.673508 K\n0.987759 0.651428 0.173508 K\n0.487759 0.348572 0.326492 K\n0.038650 0.729777 0.829090 Zr\n0.538650 0.270223 0.670910 Zr\n0.961350 0.270223 0.170910 Zr\n0.461350 0.729777 0.329090 Zr\n0.001343 0.666634 0.639769 S\n0.501343 0.333366 0.860231 S\n0.998657 0.333366 0.360231 S\n0.498657 0.666634 0.139769 S\n0.740811 0.971502 0.682829 S\n0.240811 0.028498 0.817171 S\n0.259189 0.028498 0.317171 S\n0.759189 0.971502 0.182829 S\n0.885535 0.626745 0.734449 O\n0.385535 0.373255 0.765551 O\n0.114465 0.373255 0.265551 O\n0.614465 0.626745 0.234449 O\n0.139958 0.751901 0.671608 O\n0.639958 0.248099 0.828392 O\n0.860042 0.248099 0.328392 O\n0.360042 0.751901 0.171608 O\n0.902333 0.749543 0.553913 O\n0.402333 0.250457 0.946087 O\n0.097667 0.250457 0.446087 O\n0.597667 0.749543 0.053913 O\n0.084429 0.555157 0.623720 O\n0.584429 0.444843 0.876280 O\n0.915571 0.444843 0.376280 O\n0.415571 0.555157 0.123720 O\n0.815463 0.866210 0.773092 O\n0.315463 0.133790 0.726908 O\n0.184537 0.133790 0.226908 O\n0.684537 0.866210 0.273092 O\n0.675625 0.073574 0.727861 O\n0.175625 0.926426 0.772139 O\n0.324375 0.926426 0.272139 O\n0.824375 0.073574 0.227861 O\n0.590949 0.920768 0.640851 O\n0.090949 0.079232 0.859149 O\n0.409051 0.079232 0.359149 O\n0.909051 0.920768 0.140851 O\n0.879837 0.024624 0.609157 O\n0.379837 0.975376 0.890843 O\n0.120163 0.975376 0.390843 O\n0.620163 0.024624 0.109157 O\n0.791794 0.640586 0.913183 O\n0.291794 0.359414 0.586817 O\n0.208206 0.359414 0.086817 O\n0.708206 0.640586 0.413183 O\n0.826156 0.269596 0.659389 O\n0.326156 0.730404 0.840611 O\n0.173844 0.730404 0.340611 O\n0.673844 0.269596 0.159389 O\n0.017588 0.773930 0.959984 F\n0.517588 0.226070 0.540016 F\n0.982412 0.226070 0.040016 F\n0.482412 0.773930 0.459984 F\n0.120771 0.544874 0.887826 F\n0.620771 0.455126 0.612174 F\n0.879229 0.455126 0.112174 F\n0.379229 0.544874 0.387826 F\n",
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"density_atomic": 0.06207512339259183,
"volume": 1095.4468760365808,
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"formula_full": "K8 Zr4 S8 O40 F8",
"formula_reduced": "K2ZrS2(O5F)2",
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"energy": -431.6757938100001,
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"spacegroup": 14
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{
"id": "mp-1236486",
"created_at": "2022-09-04T14:46:56.248472Z",
"structure_string": "Li1 Ce2 O3\n1.0\n3.941466 0.000000 0.000000\n-1.970733 3.532558 -0.543960\n0.000000 -1.268718 6.850044\nLi Ce O\n1 2 3\ndirect\n0.440702 0.881404 0.997159 Li\n0.672480 0.344959 0.715214 Ce\n0.217554 0.435109 0.291954 Ce\n0.554483 0.108965 0.318592 O\n0.336136 0.672274 0.668375 O\n0.117930 0.235860 0.946206 O\n",
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"elements": [
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"density_atomic": 0.06475554099095475,
"volume": 92.65616359900534,
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"formula_full": "Li1 Ce2 O3",
"formula_reduced": "LiCe2O3",
"formula_anonymous": "AB2C3",
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{
"id": "mp-20089",
"created_at": "2022-09-04T14:46:56.249133Z",
"structure_string": "Gd2 Fe4\n1.0\n0.000000 3.660963 3.660963\n3.660963 0.000000 3.660963\n3.660963 3.660963 0.000000\nGd Fe\n2 4\ndirect\n0.000000 0.000000 0.000000 Gd\n0.250000 0.250000 0.250000 Gd\n0.625000 0.625000 0.625000 Fe\n0.125000 0.625000 0.625000 Fe\n0.625000 0.125000 0.625000 Fe\n0.625000 0.625000 0.125000 Fe\n",
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"energy": -61.93167792,
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{
"id": "mp-772705",
"created_at": "2022-09-04T14:46:56.253195Z",
"structure_string": "Li5 Nb2 Fe5 O12\n1.0\n5.209636 0.000000 0.000000\n2.590008 4.637996 0.000000\n2.171447 0.002160 10.019033\nLi Nb Fe O\n5 2 5 12\ndirect\n0.679334 0.152617 0.503273 Li\n0.826639 0.853519 0.993722 Li\n0.165028 0.152983 0.997923 Li\n0.327664 0.851385 0.507472 Li\n0.919499 0.161361 0.749443 Li\n0.239793 0.505396 0.749502 Nb\n0.734960 0.519710 0.248987 Nb\n0.079930 0.823555 0.249838 Fe\n0.504327 0.489026 0.994040 Fe\n0.001838 0.498193 0.502340 Fe\n0.430329 0.154689 0.251281 Fe\n0.584247 0.837768 0.751712 Fe\n0.204146 0.809343 0.867535 O\n0.985032 0.815080 0.630705 O\n0.373621 0.502433 0.376895 O\n0.128066 0.504427 0.126170 O\n0.519917 0.179379 0.862794 O\n0.293286 0.191420 0.633661 O\n0.701260 0.819105 0.380747 O\n0.488704 0.808994 0.123516 O\n0.885788 0.496292 0.871227 O\n0.613457 0.510590 0.635656 O\n0.023792 0.185505 0.361708 O\n0.789345 0.177224 0.129853 O\n",
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{
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"structure_string": "Mg10 Si12\n1.0\n4.031728 0.000000 0.000000\n0.000000 6.583145 0.000000\n0.000000 1.363693 15.112809\nMg Si\n10 12\ndirect\n0.500000 0.994927 0.037111 Mg\n0.500000 0.173548 0.469207 Mg\n0.000000 0.103051 0.329427 Mg\n0.000000 0.844685 0.533703 Mg\n0.000000 0.701037 0.961375 Mg\n0.000000 0.295990 0.123323 Mg\n0.000000 0.520873 0.387339 Mg\n0.000000 0.322798 0.616320 Mg\n0.000000 0.230130 0.885723 Mg\n0.000000 0.763180 0.206149 Mg\n0.500000 0.392628 0.989623 Si\n0.500000 0.566874 0.840449 Si\n0.500000 0.004227 0.646385 Si\n0.500000 0.565426 0.511255 Si\n0.500000 0.059854 0.210696 Si\n0.500000 0.265018 0.751207 Si\n0.500000 0.622262 0.665903 Si\n0.500000 0.409596 0.263195 Si\n0.500000 0.603138 0.109964 Si\n0.000000 0.793479 0.747572 Si\n0.500000 0.942096 0.853191 Si\n0.500000 0.825453 0.364382 Si\n",
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"formula_full": "Mg10 Si12",
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{
"id": "mp-1111740",
"created_at": "2022-09-04T14:46:56.264460Z",
"structure_string": "Na2 In1 Hg1 Br6\n1.0\n0.000000 5.630404 5.630404\n5.630404 0.000000 5.630404\n5.630404 5.630404 0.000000\nNa In Hg Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Na\n0.000000 0.000000 0.000000 In\n0.500000 0.500000 0.500000 Hg\n0.756696 0.243304 0.243304 Br\n0.243304 0.243304 0.756696 Br\n0.243304 0.756696 0.756696 Br\n0.243304 0.756696 0.243304 Br\n0.756696 0.243304 0.756696 Br\n0.756696 0.756696 0.243304 Br\n",
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{
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{
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