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{
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"structure_string": "Li4 Mn4 P4 O16\n1.0\n5.172449 -0.000290 -0.002530\n-0.000380 8.960217 0.006643\n-0.002614 0.000660 9.565736\nLi Mn P O\n4 4 4 16\ndirect\n0.499898 0.499943 0.239346 Li\n0.999883 -0.000057 0.239410 Li\n-0.000112 0.999895 0.739397 Li\n0.499878 0.499897 0.739346 Li\n0.499817 0.833366 0.122621 Mn\n0.499873 0.166679 0.622620 Mn\n0.999869 0.333363 0.122628 Mn\n-0.000170 0.666679 0.622626 Mn\n0.000050 0.666647 0.259223 P\n0.500117 0.166650 0.259219 P\n0.500018 0.833338 0.759222 P\n0.000083 0.333340 0.759227 P\n0.148674 0.527781 0.203165 O\n0.648676 0.027776 0.203127 O\n0.782614 0.838242 0.702999 O\n0.282603 0.338254 0.702898 O\n0.717007 0.661746 0.203454 O\n0.217003 0.161754 0.203557 O\n0.350962 0.972185 0.703097 O\n0.500785 0.833601 0.918475 O\n0.365760 0.689415 0.703611 O\n0.865753 0.189413 0.703679 O\n0.000784 0.666558 0.418478 O\n0.501105 0.166578 0.418473 O\n0.633802 0.310555 0.203020 O\n0.001107 0.333606 0.918480 O\n0.850964 0.472182 0.703148 O\n0.133806 0.810560 0.203093 O\n",
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{
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"structure_string": "Rb2 Na1 Tl1 I6\n1.0\n7.411820 -0.000000 4.279216\n2.470607 6.987931 4.279216\n-0.000000 -0.000000 8.558432\nRb Na Tl I\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Tl\n0.751881 0.248119 0.248119 I\n0.248119 0.248119 0.751881 I\n0.248119 0.751881 0.751881 I\n0.248119 0.751881 0.248119 I\n0.751881 0.248119 0.751881 I\n0.751882 0.751881 0.248119 I\n",
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{
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"structure_string": "Mg4 Sb8 O16\n1.0\n7.008117 0.011402 -0.302298\n-0.009738 6.332302 0.014683\n-0.424619 -0.023710 10.004454\nMg Sb O\n4 8 16\ndirect\n0.817843 0.211600 0.728307 Mg\n0.182154 0.711619 0.271698 Mg\n0.448233 0.212551 0.220829 Mg\n0.551771 0.712537 0.779168 Mg\n0.901647 0.385447 0.064253 Sb\n0.886706 0.146157 0.419259 Sb\n0.113340 0.646170 0.580758 Sb\n0.098323 0.885451 0.935748 Sb\n0.443998 0.251220 0.542068 Sb\n0.527216 0.724996 0.085750 Sb\n0.556008 0.751224 0.457915 Sb\n0.472765 0.224995 0.914235 Sb\n0.607609 0.433377 0.674167 O\n0.305668 0.051019 0.049974 O\n0.275843 0.505341 0.443134 O\n0.366490 0.514584 0.172308 O\n0.392397 0.933385 0.325819 O\n0.633492 0.014577 0.827691 O\n0.652102 0.204615 0.086681 O\n0.017828 0.754299 0.098908 O\n0.347873 0.704608 0.913308 O\n0.386360 0.802637 0.611355 O\n0.982152 0.254288 0.901099 O\n-0.007020 0.302106 0.582402 O\n0.724146 0.005330 0.556858 O\n0.007079 0.802193 0.417637 O\n0.613650 0.302635 0.388642 O\n0.694319 0.551033 0.950016 O\n",
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{
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"structure_string": "Li2 Y2 P8 O24\n1.0\n6.451361 -0.000000 2.786838\n2.222067 7.728367 3.716724\n-0.010537 0.013118 8.885066\nLi Y P O\n2 2 8 24\ndirect\n0.205712 0.750000 0.250000 Li\n0.794287 0.250000 0.750000 Li\n0.701941 0.750000 0.250000 Y\n0.298058 0.250000 0.750000 Y\n0.495725 0.802847 0.903514 P\n0.504274 0.197153 0.096486 P\n0.191472 0.385752 0.340281 P\n0.808528 0.614249 0.659719 P\n0.082496 0.885752 0.840281 P\n0.917504 0.114248 0.159719 P\n0.202086 0.697154 0.596486 P\n0.797914 0.302847 0.403514 P\n0.334174 0.317304 0.456057 O\n0.892464 0.817305 0.956057 O\n0.254051 0.527077 0.731809 O\n0.665825 0.682696 0.543943 O\n0.343907 0.724765 0.414948 O\n0.034773 0.263904 0.420900 O\n0.939567 0.925621 0.200944 O\n0.323642 0.356190 0.155549 O\n0.512937 0.972924 0.768191 O\n0.965226 0.736097 0.579100 O\n0.280423 0.763905 0.920900 O\n0.066132 0.574380 0.299056 O\n0.487063 0.027077 0.231809 O\n0.745949 0.472923 0.268191 O\n0.060433 0.074380 0.799056 O\n0.719577 0.236096 0.079100 O\n0.835380 0.143810 0.344452 O\n0.516379 0.224765 0.914949 O\n0.164619 0.856191 0.655549 O\n0.483620 0.775236 0.085051 O\n0.676358 0.643810 0.844451 O\n0.933868 0.425621 0.700944 O\n0.107536 0.182696 0.043943 O\n0.656092 0.275236 0.585052 O\n",
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{
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"created_at": "2022-09-04T14:36:48.364392Z",
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"structure_string": "Tl4 Au8 S6\n1.0\n4.819376 0.000000 0.000000\n0.000000 7.609536 0.000000\n0.000000 0.000000 12.077758\nTl Au S\n4 8 6\ndirect\n0.729527 0.777683 0.500000 Tl\n0.729527 0.222317 0.500000 Tl\n0.270473 0.722317 0.000000 Tl\n0.270473 0.277683 0.000000 Tl\n0.441742 0.500000 0.659770 Au\n0.000000 0.250000 0.250000 Au\n0.558259 0.000000 0.840231 Au\n0.441742 0.500000 0.340231 Au\n0.000000 0.750000 0.250000 Au\n0.000000 0.750000 0.750000 Au\n0.000000 0.250000 0.750000 Au\n0.558259 0.000000 0.159769 Au\n0.831508 0.000000 0.000000 S\n0.168492 0.500000 0.500000 S\n0.751468 0.500000 0.189836 S\n0.751468 0.500000 0.810165 S\n0.248533 0.000000 0.689836 S\n0.248533 0.000000 0.310164 S\n",
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"structure_string": "Hf12 Zn12 C4\n1.0\n6.050159 6.050159 0.000000\n-0.000000 6.050159 6.050159\n6.050159 -0.000000 6.050159\nHf Zn C\n12 12 4\ndirect\n0.561904 0.938096 0.938096 Hf\n0.311904 0.688096 0.311904 Hf\n0.311904 0.311904 0.688096 Hf\n0.311904 0.688096 0.688096 Hf\n0.688096 0.688096 0.311904 Hf\n0.688096 0.311904 0.311904 Hf\n0.688096 0.311904 0.688096 Hf\n0.938096 0.938096 0.561904 Hf\n0.938096 0.561904 0.561904 Hf\n0.561904 0.938096 0.561904 Hf\n0.561904 0.561904 0.938096 Hf\n0.938096 0.561904 0.938096 Hf\n0.917546 0.917546 0.917546 Zn\n0.125000 0.125000 0.125000 Zn\n0.125000 0.625000 0.125000 Zn\n0.125000 0.125000 0.625000 Zn\n0.625000 0.125000 0.125000 Zn\n0.917546 0.247363 0.917546 Zn\n0.332454 0.332454 0.002637 Zn\n0.247363 0.917546 0.917546 Zn\n0.332454 0.332454 0.332454 Zn\n0.332454 0.002637 0.332454 Zn\n0.002637 0.332454 0.332454 Zn\n0.917546 0.917546 0.247363 Zn\n0.625000 0.125000 0.625000 C\n0.125000 0.625000 0.625000 C\n0.625000 0.625000 0.125000 C\n0.625000 0.625000 0.625000 C\n",
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"structure_string": "K2 Na1 Sb1 I6\n1.0\n7.409204 -0.000000 4.277706\n2.469735 6.985465 4.277706\n-0.000000 -0.000000 8.555412\nK Na Sb I\n2 1 1 6\ndirect\n0.749999 0.749999 0.750001 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500001 Na\n0.000000 0.000000 0.000000 Sb\n0.751648 0.248352 0.248353 I\n0.248352 0.248352 0.751648 I\n0.248351 0.751648 0.751649 I\n0.248351 0.751648 0.248353 I\n0.751648 0.248352 0.751649 I\n0.751647 0.751648 0.248353 I\n",
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"formula_full": "Fe6 P24",
"formula_reduced": "FeP4",
"formula_anonymous": "AB4",
"energy_above_hull": 3.1891495,
"spacegroup": 14
},
{
"id": "jvasp-119437",
"created_at": "2022-09-04T14:38:33.391387Z",
"updated_at": "2022-09-04T14:38:33.391417Z",
"structure_string": "Zr14 As8\n1.0\n8.092727 -0.006291 2.096719\n7.244711 3.606445 2.096719\n-0.030336 -0.007121 15.132095\nZr As\n14 8\ndirect\n0.000000 0.000000 0.000000 Zr\n0.820242 0.820241 0.544426 Zr\n0.179758 0.179758 0.455574 Zr\n0.997939 0.997938 0.663195 Zr\n0.662010 0.662008 0.033365 Zr\n0.337991 0.337991 0.966636 Zr\n0.793618 0.793617 0.796527 Zr\n0.002061 0.002061 0.336806 Zr\n0.805059 0.805057 0.307216 Zr\n0.194941 0.194942 0.692784 Zr\n0.569811 0.569810 0.833467 Zr\n0.430190 0.430189 0.166534 Zr\n0.500000 0.500000 0.500000 Zr\n0.206383 0.206382 0.203473 Zr\n0.062059 0.062059 0.150417 As\n0.177950 0.177950 0.892122 As\n0.822051 0.822049 0.107879 As\n0.371645 0.371644 0.400940 As\n0.628356 0.628355 0.599061 As\n0.370046 0.370046 0.660626 As\n0.629955 0.629954 0.339375 As\n0.937942 0.937941 0.849584 As\n",
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"elements": [
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],
"chemical_system": "As-Zr",
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}
]
}