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{
"id": "mp-3281",
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"structure_string": "Al10 B2 O18\n1.0\n2.865439 -7.578485 0.000000\n2.865439 7.578485 0.000000\n0.000000 0.000000 7.765738\nAl B O\n10 2 18\ndirect\n0.367926 0.136132 0.499780 Al\n0.296594 0.703406 0.333666 Al\n0.703406 0.296594 0.833666 Al\n0.556457 0.443543 0.183185 Al\n0.443543 0.556457 0.683185 Al\n0.744615 0.255385 0.184930 Al\n0.255385 0.744615 0.684930 Al\n0.136132 0.367926 0.999780 Al\n0.863868 0.632074 0.499780 Al\n0.632074 0.863868 0.999780 Al\n0.984356 0.015644 0.720822 B\n0.015644 0.984356 0.220822 B\n0.191060 0.808940 0.435881 O\n0.953613 0.046387 0.093066 O\n0.046387 0.953613 0.593066 O\n0.454644 0.545356 0.071780 O\n0.545356 0.454644 0.571780 O\n0.669309 0.330691 0.368195 O\n0.330691 0.669309 0.868195 O\n0.838221 0.742019 0.284836 O\n0.808940 0.191060 0.935881 O\n0.648281 0.351719 0.037239 O\n0.742019 0.838221 0.784836 O\n0.257981 0.161779 0.284836 O\n0.161779 0.257981 0.784836 O\n0.447527 0.067021 0.700401 O\n0.067021 0.447527 0.200401 O\n0.552473 0.932979 0.200401 O\n0.932979 0.552473 0.700401 O\n0.351719 0.648281 0.537239 O\n",
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{
"id": "mp-1233027",
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"structure_string": "Hf8 Mg1 N8 O4\n1.0\n5.465520 -0.020945 -0.018368\n2.750778 -4.713217 0.039806\n2.765728 1.661939 -10.267647\nHf Mg N O\n8 1 8 4\ndirect\n0.139482 0.432169 0.289623 Hf\n0.123808 0.904738 0.789450 Hf\n0.343598 0.351646 0.004970 Hf\n0.658263 0.189908 0.497401 Hf\n0.350448 0.841648 0.475241 Hf\n0.841957 0.081933 0.211901 Hf\n0.655912 0.681800 0.025574 Hf\n0.851957 0.553850 0.712748 Hf\n0.500857 0.232047 0.751043 Mg\n0.456870 0.111981 0.369154 N\n0.554234 0.387055 0.128048 N\n0.265665 0.546609 0.637010 N\n0.747959 0.435669 0.374144 N\n0.456074 0.595580 0.869623 N\n0.929470 0.681191 0.131163 N\n0.934901 0.157848 0.630585 N\n0.724450 0.932945 0.872595 N\n0.256563 0.067089 0.131294 O\n0.074479 0.815499 0.375068 O\n0.078349 0.304253 0.865048 O\n0.564185 0.880162 0.627337 O\n",
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"spacegroup": 1
},
{
"id": "mp-1222286",
"created_at": "2022-09-04T14:39:30.183099Z",
"structure_string": "Li1 Er1 S2\n1.0\n3.882635 0.000000 0.000000\n0.000000 3.882635 0.000000\n0.000000 0.000000 5.277348\nLi Er S\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Er\n0.000000 0.000000 0.500000 S\n0.500000 0.500000 0.000000 S\n",
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{
"id": "mp-1186925",
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"structure_string": "Sb1 Au3\n1.0\n-2.139380 2.139380 4.366056\n2.139380 -2.139380 4.366056\n2.139380 2.139380 -4.366056\nSb Au\n1 3\ndirect\n0.000000 0.000000 0.000000 Sb\n0.750000 0.250000 0.500000 Au\n0.250000 0.750000 0.500000 Au\n0.500000 0.500000 0.000000 Au\n",
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"elements": [
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{
"id": "mp-7400",
"created_at": "2022-09-04T14:39:30.245789Z",
"structure_string": "Na2 Al2 Ge2\n1.0\n4.168391 0.000000 0.000000\n0.000000 4.168391 0.000000\n0.000000 0.000000 7.469829\nNa Al Ge\n2 2 2\ndirect\n0.500000 0.000000 0.638822 Na\n0.000000 0.500000 0.361178 Na\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.000000 Al\n0.500000 0.000000 0.214967 Ge\n0.000000 0.500000 0.785033 Ge\n",
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"updated_at": "2021-11-28T01:34:41.137000Z",
"spacegroup": 129
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{
"id": "mp-1200866",
"created_at": "2022-09-04T14:39:29.990285Z",
"structure_string": "Na4 Ti2 Si8 H8 O26\n1.0\n7.429985 0.000000 0.000000\n0.000000 7.429985 0.000000\n0.000000 0.000000 10.865665\nNa Ti Si H O\n4 2 8 8 26\ndirect\n0.500000 0.500000 0.169503 Na\n0.000000 0.000000 0.830497 Na\n0.500000 0.500000 0.830497 Na\n0.000000 0.000000 0.169503 Na\n0.000000 0.500000 0.218248 Ti\n0.500000 0.000000 0.781752 Ti\n0.259937 0.818369 0.355552 Si\n0.740063 0.181631 0.355552 Si\n0.759937 0.681631 0.644448 Si\n0.240063 0.318369 0.644448 Si\n0.818369 0.259937 0.644448 Si\n0.181631 0.740063 0.644448 Si\n0.681631 0.759937 0.355552 Si\n0.318369 0.240063 0.355552 Si\n0.222880 0.624445 0.009682 H\n0.777120 0.375555 0.009682 H\n0.722880 0.875555 0.990318 H\n0.277120 0.124445 0.990318 H\n0.624445 0.222880 0.990318 H\n0.375555 0.777120 0.990318 H\n0.875555 0.722880 0.009682 H\n0.124445 0.277120 0.009682 H\n0.464558 0.747876 0.326385 O\n0.535442 0.252124 0.326385 O\n0.964558 0.752124 0.673615 O\n0.035442 0.247876 0.673615 O\n0.747876 0.464558 0.673615 O\n0.252124 0.535442 0.673615 O\n0.752124 0.964558 0.326385 O\n0.247876 0.035442 0.326385 O\n0.117640 0.727407 0.263171 O\n0.882360 0.272593 0.263171 O\n0.617640 0.772593 0.736829 O\n0.382360 0.227407 0.736829 O\n0.727407 0.117640 0.736829 O\n0.272593 0.882360 0.736829 O\n0.772593 0.617640 0.263171 O\n0.227407 0.382360 0.263171 O\n0.000000 0.500000 0.057324 O\n0.500000 0.000000 0.942676 O\n0.215623 0.784377 0.500000 O\n0.784377 0.215623 0.500000 O\n0.715623 0.715623 0.500000 O\n0.284377 0.284377 0.500000 O\n0.353342 0.646658 0.000000 O\n0.646658 0.353342 0.000000 O\n0.853342 0.853342 0.000000 O\n0.146658 0.146658 0.000000 O\n",
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"formula_full": "Na4 Ti2 Si8 H8 O26",
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{
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"structure_string": "Ca6 Nd2 F18\n1.0\n3.919030 0.000000 0.000000\n1.947086 3.414149 0.000000\n1.854097 1.052432 26.809356\nCa Nd F\n6 2 18\ndirect\n0.972370 0.963287 0.015788 Ca\n0.609294 0.571759 0.138951 Ca\n0.246864 0.213926 0.256778 Ca\n0.873674 0.865270 0.376856 Ca\n0.503880 0.513305 0.496909 Ca\n0.328179 0.380817 0.891927 Ca\n0.132775 0.148968 0.626294 Nd\n0.708619 0.770264 0.768825 Nd\n0.952164 0.916575 0.108841 F\n0.270609 0.230166 0.169348 F\n0.589746 0.551954 0.226001 F\n0.549584 0.539736 0.347616 F\n0.902647 0.877980 0.285620 F\n0.160116 0.173032 0.529962 F\n0.197054 0.192523 0.405300 F\n0.845804 0.851401 0.467705 F\n0.798650 0.814242 0.627565 F\n0.479791 0.494018 0.580314 F\n0.372275 0.432275 0.779520 F\n0.452651 0.463207 0.672725 F\n0.988554 0.025528 0.923221 F\n0.087354 0.114865 0.720581 F\n0.024206 0.086393 0.813536 F\n0.673312 0.728697 0.860895 F\n0.645359 0.642670 0.985996 F\n0.297968 0.284639 0.044426 F\n",
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{
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"structure_string": "S8 Cl8 O16 F8\n1.0\n7.979478 0.000000 0.000000\n0.000000 9.346270 0.000000\n0.000000 0.000000 11.193833\nS Cl O F\n8 8 16 8\ndirect\n0.005789 0.191796 0.553798 S\n0.515914 0.099864 0.195593 S\n0.484086 0.099864 0.695593 S\n0.515914 0.599864 0.304407 S\n0.994211 0.691796 0.446202 S\n0.994211 0.191796 0.053798 S\n0.005789 0.691796 0.946202 S\n0.484086 0.599864 0.804407 S\n0.512894 0.442619 0.924021 Cl\n0.512894 0.942619 0.575979 Cl\n0.004942 0.346222 0.177476 Cl\n0.995058 0.846222 0.822524 Cl\n0.995058 0.346222 0.677476 Cl\n0.487106 0.442619 0.424021 Cl\n0.004942 0.846222 0.322524 Cl\n0.487106 0.942619 0.075979 Cl\n0.537839 0.731860 0.855582 O\n0.939758 0.062420 0.602217 O\n0.939758 0.562420 0.897783 O\n0.838074 0.698599 0.507717 O\n0.462161 0.231860 0.144418 O\n0.161926 0.198599 0.492283 O\n0.060242 0.062420 0.102217 O\n0.537839 0.231860 0.644418 O\n0.672207 0.083533 0.255602 O\n0.327793 0.583533 0.744398 O\n0.462161 0.731860 0.355582 O\n0.672207 0.583533 0.244398 O\n0.838074 0.198599 0.992283 O\n0.060242 0.562420 0.397783 O\n0.161926 0.698599 0.007717 O\n0.327793 0.083533 0.755602 O\n0.867695 0.252711 0.465025 F\n0.625578 0.053125 0.787399 F\n0.374422 0.053125 0.287399 F\n0.867695 0.752711 0.034975 F\n0.132305 0.752711 0.534975 F\n0.374422 0.553125 0.212601 F\n0.132305 0.252711 0.965025 F\n0.625578 0.553125 0.712601 F\n",
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{
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"structure_string": "H3 Pb1 C1 I3 N1 F3\n1.0\n6.476631 0.000000 0.000000\n0.000000 6.467177 0.000000\n0.000000 0.132190 6.557812\nH Pb C I N F\n3 1 1 3 1 3\ndirect\n0.000000 0.178972 0.185795 H\n0.866103 0.217842 0.966551 H\n0.133897 0.217842 0.966551 H\n0.500000 0.474561 0.475304 Pb\n0.000000 0.922172 0.987661 C\n0.500000 0.950676 0.503971 I\n0.500000 0.391776 0.970906 I\n0.000000 0.407726 0.491930 I\n0.000000 0.147397 0.027851 N\n0.829724 0.836886 0.068455 F\n0.000000 0.894169 0.786174 F\n0.170276 0.836886 0.068455 F\n",
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{
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"structure_string": "Nd4 Re6 B12\n1.0\n-3.406617 -5.324134 0.049806\n-3.406617 5.324134 0.049806\n0.001820 0.000000 -7.625097\nNd Re B\n4 6 12\ndirect\n0.093299 0.440917 0.325433 Nd\n0.559083 0.906701 0.174567 Nd\n0.906701 0.559083 0.674567 Nd\n0.440917 0.093299 0.825433 Nd\n0.583836 0.416164 0.250000 Re\n0.416164 0.583836 0.750000 Re\n0.989090 0.803692 0.087261 Re\n0.196308 0.010910 0.412739 Re\n0.010910 0.196308 0.912739 Re\n0.803692 0.989090 0.587261 Re\n0.242599 0.151491 0.131828 B\n0.848509 0.757401 0.368172 B\n0.757401 0.848509 0.868172 B\n0.151491 0.242599 0.631828 B\n0.586242 0.158989 0.480320 B\n0.841011 0.413758 0.019680 B\n0.413758 0.841011 0.519680 B\n0.158989 0.586242 0.980320 B\n0.440901 0.349668 0.534035 B\n0.650332 0.559099 0.965965 B\n0.559099 0.650332 0.465965 B\n0.349668 0.440901 0.034035 B\n",
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},
{
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"created_at": "2022-09-04T14:39:30.017829Z",
"structure_string": "Na4 Zn2 Ge4 Se12\n1.0\n-3.973983 3.973983 9.525760\n3.973983 -3.973983 9.525760\n3.973983 3.973983 -9.525760\nNa Zn Ge Se\n4 2 4 12\ndirect\n0.382577 0.382577 0.000000 Na\n0.882577 0.882577 0.000000 Na\n0.617423 0.617423 0.000000 Na\n0.117423 0.117423 0.000000 Na\n0.750000 0.250000 0.500000 Zn\n0.250000 0.750000 0.500000 Zn\n0.915049 0.415049 0.500000 Ge\n0.415049 0.915049 0.500000 Ge\n0.084951 0.584951 0.500000 Ge\n0.584951 0.084951 0.500000 Ge\n0.838088 0.338088 0.176176 Se\n0.161912 0.661912 0.823824 Se\n0.338088 0.161912 0.500000 Se\n0.661912 0.838088 0.500000 Se\n0.672137 0.505274 0.500000 Se\n0.005274 0.172137 0.500000 Se\n0.172137 0.672137 0.166863 Se\n0.505274 0.005274 0.833137 Se\n0.327863 0.494726 0.500000 Se\n0.994726 0.827863 0.500000 Se\n0.827863 0.327863 0.833137 Se\n0.494726 0.994726 0.166863 Se\n",
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"chemical_system": "Ge-Na-Se-Zn",
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},
{
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"structure_string": "Y20 Ir12\n1.0\n10.949270 0.000000 0.000000\n0.000000 10.949270 0.000000\n0.000000 0.000000 6.401502\nY Ir\n20 12\ndirect\n0.291391 0.088046 0.377807 Y\n0.291391 0.911954 0.877807 Y\n0.708609 0.088046 0.877807 Y\n0.708609 0.911954 0.377807 Y\n0.588046 0.791391 0.877807 Y\n0.588046 0.208609 0.377807 Y\n0.411954 0.791391 0.377807 Y\n0.411954 0.208609 0.877807 Y\n0.208609 0.411954 0.622193 Y\n0.208609 0.588046 0.122193 Y\n0.791391 0.411954 0.122193 Y\n0.791391 0.588046 0.622193 Y\n0.911954 0.708609 0.122193 Y\n0.911954 0.291391 0.622193 Y\n0.088046 0.708609 0.622193 Y\n0.088046 0.291391 0.122193 Y\n0.000000 0.000000 0.500000 Y\n0.000000 0.000000 0.000000 Y\n0.500000 0.500000 0.000000 Y\n0.500000 0.500000 0.500000 Y\n0.846662 0.153338 0.250000 Ir\n0.846662 0.846662 0.750000 Ir\n0.153338 0.153338 0.750000 Ir\n0.153338 0.846662 0.250000 Ir\n0.653338 0.346662 0.750000 Ir\n0.653338 0.653338 0.250000 Ir\n0.346662 0.346662 0.250000 Ir\n0.346662 0.653338 0.750000 Ir\n0.500000 0.000000 0.123132 Ir\n0.500000 0.000000 0.623132 Ir\n0.000000 0.500000 0.876868 Ir\n0.000000 0.500000 0.376868 Ir\n",
"nsites": 32,
"nelements": 2,
"elements": [
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"Ir"
],
"chemical_system": "Ir-Y",
"density": 8.838107498038427,
"density_atomic": 0.04169632338548813,
"volume": 767.4537561538865,
"volume_molar": 14.442857957341941,
"formula_full": "Y20 Ir12",
"formula_reduced": "Y5Ir3",
"formula_anonymous": "A3B5",
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"updated_at": "2021-11-28T01:34:31.253000Z",
"spacegroup": 130
}
]
}