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{
"id": "mp-1215080",
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"structure_string": "Ag12 S1 Br1\n1.0\n19.427257 0.000000 0.000000\n0.000000 19.427257 0.000000\n0.000000 0.000000 19.427257\nAg S Br\n12 1 1\ndirect\n0.097807 0.500000 0.000000 Ag\n0.902193 0.500000 0.000000 Ag\n0.000000 0.097807 0.500000 Ag\n0.500000 0.097807 0.000000 Ag\n0.000000 0.902193 0.500000 Ag\n0.500000 0.902193 0.000000 Ag\n0.500000 0.000000 0.097807 Ag\n0.097807 0.000000 0.500000 Ag\n0.500000 0.000000 0.902193 Ag\n0.902193 0.000000 0.500000 Ag\n0.000000 0.500000 0.097807 Ag\n0.000000 0.500000 0.902193 Ag\n0.000000 0.000000 0.000000 S\n0.500000 0.500000 0.500000 Br\n",
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{
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"structure_string": "Mg4 W8 O16\n1.0\n2.862385 0.000000 0.000000\n0.000000 9.826633 0.000000\n0.000000 0.000000 10.626767\nMg W O\n4 8 16\ndirect\n0.741734 0.331832 0.750000 Mg\n0.741734 0.168168 0.250000 Mg\n0.258266 0.831832 0.750000 Mg\n0.258266 0.668168 0.250000 Mg\n0.245466 0.090458 0.936670 W\n0.245466 0.409542 0.436670 W\n0.754534 0.909542 0.436670 W\n0.245466 0.409542 0.063330 W\n0.754534 0.909542 0.063330 W\n0.245466 0.090458 0.563330 W\n0.754534 0.590458 0.563330 W\n0.754534 0.590458 0.936670 W\n0.746034 0.943032 0.634351 O\n0.253966 0.056968 0.365649 O\n0.747907 0.250000 0.500000 O\n0.253966 0.443032 0.634351 O\n0.253966 0.443032 0.865649 O\n0.240641 0.320135 0.250000 O\n0.746034 0.556968 0.365649 O\n0.759359 0.820135 0.250000 O\n0.747907 0.250000 0.000000 O\n0.252093 0.750000 0.500000 O\n0.746034 0.943032 0.865649 O\n0.759359 0.679865 0.750000 O\n0.240641 0.179865 0.750000 O\n0.252093 0.750000 0.000000 O\n0.746034 0.556968 0.134351 O\n0.253966 0.056968 0.134351 O\n",
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"spacegroup": 57
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{
"id": "mp-1033208",
"created_at": "2022-09-04T14:39:12.177415Z",
"structure_string": "Mg6 Cd1 C1 O8\n1.0\n8.673091 -0.000000 0.000000\n0.000000 4.326448 0.000000\n0.000000 0.000000 4.326448\nMg Cd C O\n6 1 1 8\ndirect\n0.500000 0.000000 -0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.251086 0.000000 0.500000 Mg\n0.748914 -0.000000 0.500000 Mg\n0.251086 0.500000 0.000000 Mg\n0.748914 0.500000 -0.000000 Mg\n0.000000 0.000000 -0.000000 Cd\n0.000000 0.500000 0.500000 C\n0.265383 0.000000 -0.000000 O\n0.734617 -0.000000 0.000000 O\n0.249168 0.500000 0.500000 O\n0.750832 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": 162.3442382211728,
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"formula_full": "Mg6 Cd1 C1 O8",
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"updated_at": "2021-11-28T01:34:30.153000Z",
"spacegroup": 123
},
{
"id": "mp-776165",
"created_at": "2022-09-04T14:39:12.179322Z",
"structure_string": "Ag4 Au4 O12\n1.0\n0.000000 5.151928 5.151928\n5.151928 0.000000 5.151928\n5.151928 5.151928 0.000000\nAg Au O\n4 4 12\ndirect\n0.125000 0.125000 0.125000 Ag\n0.625000 0.125000 0.125000 Ag\n0.125000 0.625000 0.125000 Ag\n0.125000 0.125000 0.625000 Ag\n0.625000 0.625000 0.125000 Au\n0.625000 0.625000 0.625000 Au\n0.625000 0.125000 0.625000 Au\n0.125000 0.625000 0.625000 Au\n0.966287 0.533713 0.533713 O\n0.716287 0.716287 0.283713 O\n0.716287 0.283713 0.283713 O\n0.966287 0.533713 0.966287 O\n0.533713 0.966287 0.533713 O\n0.966287 0.966287 0.533713 O\n0.716287 0.283713 0.716287 O\n0.283713 0.716287 0.283713 O\n0.283713 0.283713 0.716287 O\n0.533713 0.966287 0.966287 O\n0.533713 0.533713 0.966287 O\n0.283713 0.716287 0.716287 O\n",
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"spacegroup": 227
},
{
"id": "mp-1274025",
"created_at": "2022-09-04T14:39:07.816231Z",
"structure_string": "Fe4 P4 H24 N4 O20\n1.0\n5.711465 -0.002545 4.828115\n-0.013019 9.012078 4.838565\n-5.734017 -0.000234 4.854232\nFe P H N O\n4 4 24 4 20\ndirect\n0.994054 0.018655 0.493747 Fe\n0.012809 0.981266 0.012364 Fe\n0.491672 0.024361 0.989589 Fe\n0.515735 0.975633 0.513563 Fe\n0.885389 0.802750 0.386603 P\n0.387219 0.805541 0.885760 P\n0.192423 0.194317 0.191447 P\n0.688105 0.197216 0.689548 P\n0.381271 0.543157 0.884875 H\n0.883165 0.541875 0.385935 H\n0.924332 0.456816 0.927987 H\n0.425071 0.458158 0.427827 H\n0.200432 0.546094 0.703854 H\n0.700981 0.547065 0.204694 H\n0.248053 0.452889 0.251846 H\n0.746408 0.453914 0.749913 H\n0.430766 0.415636 0.778682 H\n0.930024 0.414778 0.278858 H\n0.284423 0.409784 0.929654 H\n0.783102 0.410614 0.429974 H\n0.193981 0.589444 0.340608 H\n0.694424 0.590216 0.839558 H\n0.846608 0.584328 0.694374 H\n0.345094 0.585160 0.193680 H\n0.259282 0.192571 0.619079 H\n0.762100 0.186636 0.126693 H\n0.119348 0.193215 0.751827 H\n0.623970 0.188244 0.262429 H\n0.312245 0.806789 0.444825 H\n0.812066 0.812097 0.949875 H\n0.949283 0.813563 0.813163 H\n0.451286 0.807554 0.311168 H\n0.324706 0.478107 0.824963 N\n0.824731 0.477893 0.325273 N\n0.802855 0.521880 0.803117 N\n0.302746 0.522098 0.303228 N\n0.214431 0.837921 0.714949 O\n0.716456 0.833316 0.214582 O\n0.051891 0.162053 0.052913 O\n0.549860 0.166432 0.548198 O\n0.993133 0.632210 0.501452 O\n0.489564 0.634805 0.000326 O\n0.124662 0.365022 0.135216 O\n0.625599 0.367823 0.633347 O\n0.243069 0.206484 0.740536 O\n0.750122 0.197132 0.250984 O\n0.947274 0.803097 0.947816 O\n0.449116 0.793727 0.446559 O\n0.034496 0.872586 0.316764 O\n0.537772 0.871994 0.813660 O\n0.810303 0.877902 0.529698 O\n0.317129 0.883754 0.027043 O\n0.687566 0.122633 0.907691 O\n0.200364 0.116205 0.410886 O\n0.409409 0.127470 0.186214 O\n0.907026 0.127120 0.689989 O\n",
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"elements": [
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],
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"density": 2.4852760899597293,
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"formula_full": "Fe4 P4 H24 N4 O20",
"formula_reduced": "FePH6NO5",
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"energy": -353.66252199,
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"spacegroup": 9
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{
"id": "mp-1214253",
"created_at": "2022-09-04T14:39:12.152943Z",
"structure_string": "C16 Se4 Br16\n1.0\n4.500666 0.000000 0.000000\n0.000000 14.381985 0.000000\n0.000000 1.674727 15.252717\nC Se Br\n16 4 16\ndirect\n0.643670 0.958149 0.296074 C\n0.356330 0.041851 0.703926 C\n0.143670 0.541851 0.703926 C\n0.856330 0.458149 0.296074 C\n0.581436 0.890992 0.146968 C\n0.418564 0.109008 0.853032 C\n0.081436 0.609008 0.853032 C\n0.918564 0.390992 0.146968 C\n0.458592 0.837785 0.217046 C\n0.541408 0.162215 0.782954 C\n0.958592 0.662215 0.782954 C\n0.041408 0.337785 0.217046 C\n0.493335 0.874969 0.300125 C\n0.506665 0.125031 0.699875 C\n0.993335 0.625031 0.699875 C\n0.006665 0.374969 0.300125 C\n0.736185 0.499861 0.180450 Se\n0.263815 0.500139 0.819550 Se\n0.236185 0.000139 0.819550 Se\n0.763815 0.999861 0.180450 Se\n0.765323 0.528982 0.387611 Br\n0.234677 0.471018 0.612389 Br\n0.265323 0.971018 0.612389 Br\n0.734677 0.028982 0.387611 Br\n0.605978 0.862516 0.031154 Br\n0.394022 0.137484 0.968846 Br\n0.105978 0.637484 0.968846 Br\n0.894022 0.362516 0.031154 Br\n0.257476 0.724094 0.206979 Br\n0.742524 0.275906 0.793021 Br\n0.757476 0.775906 0.793021 Br\n0.242524 0.224094 0.206979 Br\n0.841092 0.686998 0.594453 Br\n0.158908 0.313002 0.405547 Br\n0.341092 0.813002 0.405547 Br\n0.658908 0.186998 0.594453 Br\n",
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"formula_full": "C16 Se4 Br16",
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{
"id": "mp-1289222",
"created_at": "2022-09-04T14:39:07.786733Z",
"structure_string": "Mg4 Fe2 Ir2 O12\n1.0\n5.140021 0.000019 -0.019152\n0.000022 5.321160 0.000435\n-0.013280 0.000620 7.583000\nMg Fe Ir O\n4 2 2 12\ndirect\n0.010914 0.940206 0.247814 Mg\n0.489066 0.440194 0.252213 Mg\n0.510933 0.559805 0.747787 Mg\n0.989086 0.059793 0.752186 Mg\n0.000002 0.500006 0.999993 Fe\n0.500003 0.000002 0.500005 Fe\n0.999999 0.499999 0.500000 Ir\n0.500000 0.000000 0.000000 Ir\n0.134338 0.430446 0.745620 O\n0.182226 0.184908 0.069855 O\n0.176944 0.188521 0.427291 O\n0.323077 0.688567 0.072702 O\n0.317756 0.684919 0.430157 O\n0.365678 0.930462 0.754394 O\n0.634322 0.069537 0.245606 O\n0.682243 0.315081 0.569843 O\n0.676922 0.311433 0.927298 O\n0.817774 0.815090 0.930145 O\n0.823056 0.811478 0.572710 O\n0.865661 0.569553 0.254379 O\n",
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"formula_full": "Mg4 Fe2 Ir2 O12",
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{
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"created_at": "2022-09-04T14:39:13.786338Z",
"structure_string": "Zr6 Mn4 Ni8\n1.0\n-3.539958 -3.513097 -0.026852\n-0.013744 3.499689 -3.499016\n7.088733 -7.088372 -7.060145\nZr Mn Ni\n6 4 8\ndirect\n0.336200 0.664002 0.916058 Zr\n0.004123 0.002404 0.249248 Zr\n0.669763 0.330780 0.582176 Zr\n0.330237 0.669220 0.667824 Zr\n0.995877 0.997596 0.000752 Zr\n0.663800 0.335998 0.333942 Zr\n0.500000 0.500000 0.125000 Mn\n0.166871 0.832368 0.458995 Mn\n0.833129 0.167632 0.791005 Mn\n0.500000 0.000000 0.125000 Mn\n0.166579 0.332217 0.458754 Ni\n0.833421 0.667783 0.791246 Ni\n0.332876 0.667195 0.291237 Ni\n0.000000 0.000000 0.625000 Ni\n0.667124 0.332805 0.958763 Ni\n0.000000 0.500000 0.125000 Ni\n0.665581 0.832169 0.458509 Ni\n0.334419 0.167831 0.791491 Ni\n",
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{
"id": "mp-1211748",
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"structure_string": "K6 Ta4 As2 S22\n1.0\n6.421676 7.315290 0.000000\n-6.421676 7.315290 0.000000\n0.000000 1.601676 9.529329\nK Ta As S\n6 4 2 22\ndirect\n0.908191 0.074522 0.076390 K\n0.074522 0.908191 0.576390 K\n0.539593 0.689765 0.667063 K\n0.689765 0.539593 0.167063 K\n0.301025 0.434815 0.332341 K\n0.434815 0.301025 0.832341 K\n0.340152 0.798797 0.054371 Ta\n0.798797 0.340152 0.554371 Ta\n0.467471 0.046443 0.238557 Ta\n0.046443 0.467471 0.738557 Ta\n0.683408 0.984817 0.501119 As\n0.984817 0.683408 0.001119 As\n0.367996 0.778664 0.307493 S\n0.778664 0.367996 0.807493 S\n0.674181 0.873064 0.306241 S\n0.873064 0.674181 0.806241 S\n0.569495 0.899375 0.028306 S\n0.899375 0.569495 0.528306 S\n0.948897 0.453758 0.357474 S\n0.453758 0.948897 0.857474 S\n0.218436 0.126483 0.295384 S\n0.126483 0.218436 0.795384 S\n0.459331 0.077961 0.491294 S\n0.077961 0.459331 0.991294 S\n0.165238 0.770851 0.259893 S\n0.770851 0.165238 0.759893 S\n0.420606 0.582847 0.001501 S\n0.582847 0.420606 0.501501 S\n0.572770 0.234309 0.150420 S\n0.234309 0.572770 0.650420 S\n0.273749 0.081108 0.090567 S\n0.081108 0.273749 0.590567 S\n0.835249 0.141415 0.406886 S\n0.141415 0.835249 0.906886 S\n",
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