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{
"id": "mp-1191856",
"created_at": "2022-09-04T14:40:53.516958Z",
"structure_string": "In4 As4 Cl4 O10\n1.0\n6.843761 0.000000 0.000000\n-1.610169 7.461403 0.000000\n-2.341839 -3.469076 8.159807\nIn As Cl O\n4 4 4 10\ndirect\n0.401085 0.694746 0.523780 In\n0.598915 0.305254 0.476220 In\n0.852488 0.775908 0.338477 In\n0.147512 0.224092 0.661523 In\n0.889648 0.845474 0.751993 As\n0.110352 0.154526 0.248007 As\n0.702105 0.228907 0.797449 As\n0.297895 0.771093 0.202551 As\n0.236114 0.610277 0.718017 Cl\n0.763886 0.389723 0.281983 Cl\n0.753832 0.711356 0.044836 Cl\n0.246168 0.288644 0.955164 Cl\n0.837685 0.268902 0.657306 O\n0.162315 0.731098 0.342694 O\n0.541576 0.787568 0.350029 O\n0.458424 0.212432 0.649971 O\n0.660821 0.958914 0.731549 O\n0.339179 0.041086 0.268451 O\n0.686354 0.620771 0.614633 O\n0.313646 0.379229 0.385367 O\n0.991681 0.906388 0.604503 O\n0.008319 0.093612 0.395497 O\n",
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{
"id": "mp-1046936",
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"structure_string": "Sr4 Ga2 Co4 O14\n1.0\n5.044843 0.001529 -1.157873\n-0.273396 5.093502 -1.193829\n0.216998 0.238100 12.461166\nSr Ga Co O\n4 2 4 14\ndirect\n0.155913 0.158476 0.299416 Sr\n0.857130 0.843587 0.700233 Sr\n0.655611 0.644348 0.299171 Sr\n0.356643 0.359585 0.700509 Sr\n0.201682 0.821117 0.499616 Ga\n0.700806 0.180942 0.498531 Ga\n0.444818 0.939787 0.875777 Co\n0.067115 0.561507 0.121244 Co\n0.947285 0.440914 0.881666 Co\n0.571824 0.064023 0.129619 Co\n0.808269 0.303738 0.131473 O\n0.832447 0.841354 0.498978 O\n0.308909 0.330881 0.134354 O\n0.844454 0.351302 0.644501 O\n0.691200 0.183050 0.857505 O\n0.196516 0.177647 0.863735 O\n0.333172 0.162350 0.499186 O\n0.181561 0.682303 0.865661 O\n0.683084 0.693025 0.873092 O\n0.343670 0.799263 0.646110 O\n0.195929 0.652285 0.351823 O\n0.693368 0.198692 0.348262 O\n0.840862 0.807160 0.141368 O\n0.339378 0.833183 0.140843 O\n",
"nsites": 24,
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"volume": 322.9950576260687,
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"formula_full": "Sr4 Ga2 Co4 O14",
"formula_reduced": "Sr2GaCo2O7",
"formula_anonymous": "AB2C2D7",
"energy": -156.93436717999998,
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},
{
"id": "mp-1216952",
"created_at": "2022-09-04T14:40:53.525151Z",
"structure_string": "Tl4 Sb1 As3 Se8\n1.0\n-5.762197 0.000000 0.000000\n0.000000 -3.814630 0.000000\n0.000000 0.000000 20.301596\nTl Sb As Se\n4 1 3 8\ndirect\n0.500000 0.500000 0.000000 Tl\n0.000000 0.500000 0.254338 Tl\n0.500000 0.500000 0.500000 Tl\n0.000000 0.500000 0.745662 Tl\n0.000000 0.000000 0.000000 Sb\n0.500000 0.000000 0.251548 As\n0.000000 0.000000 0.500000 As\n0.500000 0.000000 0.748452 As\n0.500000 0.500000 0.154442 Se\n0.000000 0.500000 0.405600 Se\n0.500000 0.500000 0.654103 Se\n0.000000 0.500000 0.895232 Se\n0.000000 0.500000 0.104768 Se\n0.500000 0.500000 0.345897 Se\n0.000000 0.500000 0.594400 Se\n0.500000 0.500000 0.845558 Se\n",
"nsites": 16,
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],
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"density": 6.68222919271543,
"density_atomic": 0.03585496307636862,
"volume": 446.24226682150226,
"volume_molar": 16.795835899128527,
"formula_full": "Tl4 Sb1 As3 Se8",
"formula_reduced": "Tl4SbAs3Se8",
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"energy": -59.20825177,
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"spacegroup": 47
},
{
"id": "mp-1519852",
"created_at": "2022-09-04T14:40:53.548115Z",
"structure_string": "Ca1 Eu1 In1 Fe1 O6\n1.0\n-0.000000 -3.996835 -3.996835\n3.996835 0.000000 -3.996835\n3.996835 -3.996835 -0.000000\nCa Eu In Fe O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ca\n0.750000 0.750000 0.750000 Eu\n0.500000 0.500000 0.500000 In\n0.000000 0.000000 -0.000000 Fe\n0.761593 0.238407 0.238407 O\n0.238407 0.761593 0.761593 O\n0.761593 0.238407 0.761593 O\n0.238407 0.761593 0.238407 O\n0.761593 0.761593 0.238407 O\n0.238407 0.238407 0.761593 O\n",
"nsites": 10,
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"elements": [
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"Eu",
"In",
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"O"
],
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"density": 5.9648634770946165,
"density_atomic": 0.07831074307961657,
"volume": 127.69640034999095,
"volume_molar": 7.690056974529588,
"formula_full": "Ca1 Eu1 In1 Fe1 O6",
"formula_reduced": "CaEuInFeO6",
"formula_anonymous": "ABCDE6",
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"updated_at": "2021-11-28T01:35:23.446000Z",
"spacegroup": 216
},
{
"id": "mp-530149",
"created_at": "2022-09-04T14:40:53.666389Z",
"structure_string": "Ca12 Al14 O33\n1.0\n-6.060189 6.060189 6.007836\n6.060189 -6.060189 6.007836\n6.060189 6.060189 -6.007836\nCa Al O\n12 14 33\ndirect\n0.322507 0.322507 0.000000 Ca\n0.989245 0.124615 0.358549 Ca\n0.875385 0.233935 0.864630 Ca\n0.512726 0.131741 0.888893 Ca\n0.369305 0.010755 0.135370 Ca\n0.677493 0.677493 0.000000 Ca\n0.766065 0.630695 0.641451 Ca\n0.868259 0.757153 0.380986 Ca\n0.487268 0.987268 0.500000 Ca\n0.376167 0.487274 0.619014 Ca\n0.012732 0.512732 0.500000 Ca\n0.242847 0.623833 0.111107 Ca\n0.750000 0.250000 0.500000 Al\n0.000000 0.000000 0.000000 Al\n0.249361 0.125137 0.623836 Al\n0.625966 0.338992 0.748371 Al\n0.089013 0.875166 0.247343 Al\n0.627823 0.841670 0.752657 Al\n0.374475 0.750639 0.875777 Al\n0.158330 0.910987 0.786153 Al\n0.590621 0.877595 0.251629 Al\n0.501301 0.625525 0.376164 Al\n0.122405 0.374034 0.713026 Al\n0.124834 0.372177 0.213847 Al\n0.874863 0.498699 0.124223 Al\n0.661008 0.409379 0.286974 Al\n0.207961 0.275131 0.626205 O\n0.939713 0.284895 0.540110 O\n0.020079 0.186716 0.046222 O\n0.026143 0.979921 0.166637 O\n0.241624 0.085176 0.772285 O\n0.140494 0.973857 0.953778 O\n0.600398 0.060287 0.345183 O\n0.724869 0.351074 0.932829 O\n0.502565 0.238567 0.124360 O\n0.715105 0.255215 0.654817 O\n0.813284 0.859506 0.833363 O\n0.105665 0.964919 0.435872 O\n0.620241 0.005149 0.749052 O\n0.438692 0.167631 0.655237 O\n0.418244 0.792039 0.067171 O\n0.530661 0.758376 0.843552 O\n0.330208 0.894335 0.859254 O\n0.761433 0.885794 0.263998 O\n0.621795 0.497435 0.736002 O\n0.529047 0.669792 0.564128 O\n0.914824 0.687110 0.156448 O\n0.512394 0.783455 0.344763 O\n0.648926 0.581756 0.373795 O\n0.216545 0.561308 0.728939 O\n0.256097 0.871189 0.250948 O\n0.994851 0.743903 0.615092 O\n0.312890 0.469339 0.227715 O\n0.500000 0.500000 0.000000 O\n0.128811 0.379759 0.384908 O\n0.035081 0.470953 0.140746 O\n0.832369 0.487606 0.271061 O\n0.744785 0.399602 0.459890 O\n0.114206 0.378205 0.875640 O\n",
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"elements": [
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],
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"density": 2.608963359641477,
"density_atomic": 0.06685003112809296,
"volume": 882.5725134958977,
"volume_molar": 9.008433740981857,
"formula_full": "Ca12 Al14 O33",
"formula_reduced": "Ca12Al14O33",
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"energy": -442.49395063,
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"updated_at": "2021-11-28T01:34:58.667000Z",
"spacegroup": 82
},
{
"id": "mp-1031096",
"created_at": "2022-09-04T14:40:53.969519Z",
"structure_string": "Ce1 Mg6 B1 O8\n1.0\n9.146926 0.000000 0.000000\n0.000000 4.463998 0.000000\n0.000000 0.000000 4.463998\nCe Mg B O\n1 6 1 8\ndirect\n0.000000 0.000000 0.000000 Ce\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.281311 0.000000 0.500000 Mg\n0.718689 0.000000 0.500000 Mg\n0.281311 0.500000 0.000000 Mg\n0.718689 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 B\n0.250203 0.000000 0.000000 O\n0.749797 0.000000 0.000000 O\n0.255589 0.500000 0.500000 O\n0.744411 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
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"volume": 182.27333856462195,
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"formula_full": "Ce1 Mg6 B1 O8",
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{
"id": "mp-753078",
"created_at": "2022-09-04T14:40:53.970376Z",
"structure_string": "Li2 Mn2 P4 O14\n1.0\n-1.324997 -1.810562 5.522104\n8.119020 0.017600 0.234863\n-0.699622 6.141199 -0.331439\nLi Mn P O\n2 2 4 14\ndirect\n0.999931 0.999944 0.999861 Li\n0.000026 0.499971 0.000047 Li\n0.639509 0.778202 0.313634 Mn\n0.360307 0.221748 0.686121 Mn\n0.812896 0.210578 0.538125 P\n0.187113 0.789441 0.461975 P\n0.423894 0.318445 0.223762 P\n0.576188 0.681550 0.776201 P\n0.785044 0.051063 0.374137 O\n0.215049 0.948965 0.625988 O\n0.685674 0.186232 0.719264 O\n0.314262 0.813796 0.280744 O\n0.382753 0.191703 0.001650 O\n0.617292 0.808307 0.998327 O\n0.270651 0.216941 0.348489 O\n0.729375 0.783047 0.651501 O\n0.707148 0.349742 0.389062 O\n0.292873 0.650257 0.610964 O\n0.079278 0.310822 0.681505 O\n0.920714 0.689273 0.318582 O\n0.628819 0.509807 0.813423 O\n0.371200 0.490167 0.186637 O\n",
"nsites": 22,
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"formula_full": "Li2 Mn2 P4 O14",
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{
"id": "mp-1076217",
"created_at": "2022-09-04T14:40:53.524161Z",
"structure_string": "Sr3 Ca5 Ti1 Mn7 O24\n1.0\n5.437361 5.435917 0.000000\n-5.437361 5.435917 0.000000\n0.000000 0.001466 7.684948\nSr Ca Ti Mn O\n3 5 1 7 24\ndirect\n0.248307 0.751903 0.751897 Sr\n0.751703 0.751703 0.751944 Sr\n0.751903 0.248307 0.751897 Sr\n0.247095 0.752730 0.247347 Ca\n0.752809 0.752809 0.247326 Ca\n0.247441 0.247441 0.752855 Ca\n0.247210 0.247210 0.246987 Ca\n0.752730 0.247095 0.247347 Ca\n0.498472 0.498472 0.495362 Ti\n0.000639 0.499317 0.001674 Mn\n0.499193 0.499193 0.000994 Mn\n0.000378 0.499124 0.497575 Mn\n0.000574 0.000574 0.001836 Mn\n0.499317 0.000639 0.001674 Mn\n0.000551 0.000551 0.498037 Mn\n0.499124 0.000378 0.497575 Mn\n0.000645 0.750059 0.008066 O\n0.499423 0.749991 0.008306 O\n0.000536 0.750030 0.491950 O\n0.499137 0.753258 0.494399 O\n0.003659 0.249911 0.004925 O\n0.496267 0.250012 0.004935 O\n0.003919 0.250042 0.495144 O\n0.497753 0.246733 0.495984 O\n0.003949 0.496197 0.750125 O\n0.497503 0.497503 0.753341 O\n0.000529 0.499446 0.250058 O\n0.499108 0.499108 0.246577 O\n0.003808 0.003808 0.750082 O\n0.496197 0.003949 0.750125 O\n0.000644 0.000644 0.249892 O\n0.499446 0.000529 0.250058 O\n0.250012 0.496267 0.004935 O\n0.749991 0.499423 0.008306 O\n0.246733 0.497753 0.495984 O\n0.753258 0.499137 0.494399 O\n0.249911 0.003659 0.004925 O\n0.750059 0.000645 0.008066 O\n0.250042 0.003919 0.495144 O\n0.750030 0.000536 0.491950 O\n",
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"formula_full": "Sr3 Ca5 Ti1 Mn7 O24",
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{
"id": "mp-568848",
"created_at": "2022-09-04T14:40:53.535719Z",
"structure_string": "Ga8 Cl16\n1.0\n7.202955 0.000000 0.000000\n0.000000 9.884949 0.000000\n0.000000 0.000000 9.918307\nGa Cl\n8 16\ndirect\n0.750000 0.000000 0.819297 Ga\n0.250000 0.500000 0.319297 Ga\n0.826658 0.750000 0.250000 Ga\n0.173342 0.250000 0.750000 Ga\n0.250000 0.000000 0.180703 Ga\n0.673342 0.250000 0.250000 Ga\n0.750000 0.500000 0.680703 Ga\n0.326658 0.750000 0.750000 Ga\n0.335396 0.325040 0.442705 Cl\n0.494276 0.540395 0.189846 Cl\n0.664604 0.674960 0.557295 Cl\n0.335396 0.174960 0.057295 Cl\n0.005724 0.040395 0.310154 Cl\n0.664604 0.825040 0.942705 Cl\n0.835396 0.325040 0.557295 Cl\n0.994276 0.540395 0.810154 Cl\n0.164604 0.674960 0.442705 Cl\n0.005724 0.459605 0.189846 Cl\n0.494276 0.959605 0.310154 Cl\n0.835396 0.174960 0.942705 Cl\n0.164604 0.825040 0.057295 Cl\n0.994276 0.959605 0.689846 Cl\n0.505724 0.459605 0.810154 Cl\n0.505724 0.040395 0.689846 Cl\n",
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"formula_full": "Ga8 Cl16",
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{
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{
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"structure_string": "K3 Au1 O1\n1.0\n5.318752 0.000000 0.000000\n0.000000 5.318752 0.000000\n0.000000 0.000000 5.318752\nK Au O\n3 1 1\ndirect\n0.000000 0.500000 0.500000 K\n0.500000 0.500000 0.000000 K\n0.500000 0.000000 0.500000 K\n0.000000 0.000000 0.000000 Au\n0.500000 0.500000 0.500000 O\n",
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}
]
}