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{
"id": "mp-571103",
"created_at": "2022-09-04T14:47:05.830336Z",
"structure_string": "In5 Ag1 Se8\n1.0\n5.900508 0.000000 0.000000\n0.000000 5.900508 0.000000\n0.000000 0.000000 12.048645\nIn Ag Se\n5 1 8\ndirect\n0.500000 0.000000 0.254435 In\n0.500000 0.000000 0.745565 In\n0.000000 0.500000 0.745565 In\n0.000000 0.500000 0.254435 In\n0.500000 0.500000 0.000000 In\n0.000000 0.000000 0.500000 Ag\n0.773096 0.773096 0.112728 Se\n0.272833 0.727167 0.382098 Se\n0.727167 0.727167 0.617902 Se\n0.727167 0.272833 0.382098 Se\n0.773096 0.226904 0.887272 Se\n0.272833 0.272833 0.617902 Se\n0.226904 0.226904 0.112728 Se\n0.226904 0.773096 0.887272 Se\n",
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{
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"nsites": 20,
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"spacegroup": 14
},
{
"id": "mp-1181207",
"created_at": "2022-09-04T14:47:05.832075Z",
"structure_string": "K8 Pt4 N16 O32\n1.0\n13.692659 0.000000 0.000000\n0.000000 7.969404 0.000000\n0.000000 0.899532 9.849179\nK Pt N O\n8 4 16 32\ndirect\n0.165205 0.587473 0.755062 K\n0.143890 0.498398 0.268054 K\n0.356110 0.998398 0.268054 K\n0.665205 0.912527 0.244938 K\n0.643890 0.001602 0.731946 K\n0.334795 0.087473 0.755062 K\n0.856110 0.501602 0.731946 K\n0.834795 0.412527 0.244938 K\n0.500000 0.500000 0.500000 Pt\n0.000000 0.000000 0.000000 Pt\n0.500000 0.500000 0.000000 Pt\n0.000000 0.000000 0.500000 Pt\n0.519918 0.738482 0.056347 N\n0.144491 0.997131 0.058164 N\n0.642895 0.503070 0.439255 N\n0.517083 0.735339 0.566465 N\n0.142895 0.996930 0.560745 N\n0.357105 0.496930 0.560745 N\n0.019918 0.761518 0.943653 N\n0.480082 0.261518 0.943653 N\n0.644491 0.502869 0.941836 N\n0.855509 0.002869 0.941836 N\n0.980082 0.238482 0.056347 N\n0.355509 0.497131 0.058164 N\n0.482917 0.264661 0.433535 N\n0.857105 0.003070 0.439255 N\n0.017083 0.764661 0.433535 N\n0.982917 0.235339 0.566465 N\n0.289531 0.477438 0.973292 O\n0.574264 0.838920 0.503667 O\n0.164810 0.929461 0.676322 O\n0.791790 0.936554 0.514666 O\n0.923821 0.338441 0.988806 O\n0.834340 0.990718 0.820150 O\n0.025598 0.275297 0.670718 O\n0.076179 0.661559 0.011194 O\n0.334340 0.509282 0.179850 O\n0.474402 0.775297 0.670718 O\n0.925736 0.338920 0.503667 O\n0.518257 0.217111 0.837329 O\n0.423821 0.161559 0.011194 O\n0.789531 0.022562 0.026708 O\n0.074264 0.661080 0.496333 O\n0.710469 0.522562 0.026708 O\n0.981743 0.717111 0.837329 O\n0.835190 0.070539 0.323678 O\n0.664810 0.570539 0.323678 O\n0.974402 0.724703 0.329282 O\n0.165660 0.009282 0.179850 O\n0.425736 0.161080 0.496333 O\n0.576179 0.838441 0.988806 O\n0.481743 0.782889 0.162671 O\n0.208210 0.063446 0.485334 O\n0.335190 0.429461 0.676322 O\n0.291790 0.563446 0.485334 O\n0.018257 0.282889 0.162671 O\n0.210469 0.977438 0.973292 O\n0.525597 0.224703 0.329282 O\n0.665660 0.490718 0.820150 O\n0.708210 0.436554 0.514666 O\n",
"nsites": 60,
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],
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"density_atomic": 0.055826137872337415,
"volume": 1074.765374907491,
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"formula_full": "K8 Pt4 N16 O32",
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"formula_anonymous": "AB2C4D8",
"energy": -387.696116,
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"spacegroup": 14
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{
"id": "mp-766691",
"created_at": "2022-09-04T14:47:05.839231Z",
"structure_string": "Li12 Mn4 P4 C4 O28\n1.0\n6.574228 0.000000 0.000000\n-0.074843 8.578933 0.000000\n-0.044850 -0.803875 9.956798\nLi Mn P C O\n12 4 4 4 28\ndirect\n0.743520 0.910369 0.382026 Li\n0.744814 0.910045 0.879516 Li\n0.526851 0.720823 0.122509 Li\n0.968149 0.727400 0.623166 Li\n0.534269 0.726475 0.622715 Li\n0.748738 0.337398 0.105164 Li\n0.479892 0.275902 0.368234 Li\n0.019542 0.276066 0.367854 Li\n0.483952 0.275518 0.889886 Li\n0.015007 0.274765 0.889681 Li\n0.252643 0.104803 0.113370 Li\n0.250968 0.095613 0.618715 Li\n0.989156 0.730419 0.133985 Mn\n0.253728 0.652834 0.394848 Mn\n0.257817 0.655223 0.877330 Mn\n0.750054 0.339421 0.613601 Mn\n0.749843 0.587610 0.360465 P\n0.750801 0.587115 0.861053 P\n0.249642 0.406904 0.137875 P\n0.250193 0.407263 0.638283 P\n0.244388 0.966166 0.350198 C\n0.247339 0.966539 0.852317 C\n0.749135 0.040014 0.148865 C\n0.750280 0.032974 0.648920 C\n0.252169 0.930388 0.472562 O\n0.748958 0.890370 0.181596 O\n0.243501 0.930188 0.976157 O\n0.234827 0.850559 0.253849 O\n0.750786 0.887420 0.679142 O\n0.249845 0.854018 0.755460 O\n0.937107 0.689323 0.412112 O\n0.567711 0.689057 0.415120 O\n0.939693 0.687602 0.915315 O\n0.570356 0.689765 0.916631 O\n0.249816 0.579542 0.092886 O\n0.750277 0.574404 0.203586 O\n0.250960 0.578557 0.596645 O\n0.750035 0.579339 0.703860 O\n0.250246 0.423201 0.295944 O\n0.748708 0.422599 0.410108 O\n0.250569 0.419907 0.795348 O\n0.749875 0.420669 0.905156 O\n0.060661 0.312758 0.086564 O\n0.437799 0.315709 0.086281 O\n0.433985 0.310738 0.582742 O\n0.064885 0.309958 0.581610 O\n0.747137 0.148031 0.244923 O\n0.249097 0.108497 0.317023 O\n0.750252 0.143856 0.745676 O\n0.750415 0.067228 0.024765 O\n0.249926 0.110457 0.822390 O\n0.749688 0.068198 0.525971 O\n",
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"elements": [
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"density": 2.7292084226434494,
"density_atomic": 0.09259885347395173,
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"formula_full": "Li12 Mn4 P4 C4 O28",
"formula_reduced": "Li3MnPCO7",
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"spacegroup": 1
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{
"id": "mp-1177902",
"created_at": "2022-09-04T14:47:05.839232Z",
"structure_string": "Li8 Mn4 P8 O28\n1.0\n-3.553017 -6.340466 -0.038844\n7.387439 -6.341331 -0.306104\n-3.002264 2.934021 8.334551\nLi Mn P O\n8 4 8 28\ndirect\n0.489929 0.678534 0.953995 Li\n0.989806 0.178655 0.954208 Li\n0.010131 0.821354 0.045974 Li\n0.510231 0.321321 0.045911 Li\n0.626201 0.929175 0.770253 Li\n0.126222 0.429351 0.770249 Li\n0.873745 0.570793 0.229723 Li\n0.373774 0.070739 0.229743 Li\n0.315444 0.435291 0.368816 Mn\n0.684594 0.564768 0.631010 Mn\n0.815258 0.935104 0.368956 Mn\n0.184367 0.065507 0.631716 Mn\n0.502873 0.744956 0.406935 P\n0.002981 0.244884 0.406883 P\n0.997030 0.755123 0.593120 P\n0.497034 0.255120 0.593082 P\n0.279809 0.892079 0.870822 P\n0.779854 0.392045 0.870682 P\n0.220232 0.607854 0.129152 P\n0.720215 0.107836 0.129216 P\n0.180336 0.247668 0.335819 O\n0.680256 0.747694 0.335834 O\n0.319718 0.252420 0.664253 O\n0.819715 0.752325 0.664152 O\n0.519076 0.594523 0.427597 O\n0.019118 0.094510 0.427646 O\n0.980850 0.905580 0.572432 O\n0.480902 0.405511 0.572333 O\n0.484553 0.810401 0.835918 O\n0.984677 0.310326 0.835798 O\n0.015439 0.689461 0.163996 O\n0.515453 0.189546 0.164094 O\n0.271669 0.454319 0.143828 O\n0.771582 0.954354 0.143940 O\n0.228388 0.045650 0.856208 O\n0.728494 0.545530 0.856000 O\n0.774996 0.084851 0.964791 O\n0.275047 0.584906 0.964786 O\n0.725119 0.414979 0.035111 O\n0.225024 0.915004 0.035218 O\n0.057745 0.603585 0.438178 O\n0.557671 0.103537 0.438157 O\n0.442120 0.896494 0.561828 O\n0.942246 0.396461 0.561792 O\n0.160129 0.761650 0.730027 O\n0.660239 0.261602 0.729926 O\n0.339819 0.738329 0.269957 O\n0.839888 0.238298 0.269938 O\n",
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"formula_full": "Li8 Mn4 P8 O28",
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{
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"structure_string": "Lu1 Fe1 C2\n1.0\n2.265942 -2.949352 0.000000\n2.265942 2.949352 0.000000\n0.000000 0.000000 3.471353\nLu Fe C\n1 1 2\ndirect\n0.004559 0.995441 0.000000 Lu\n0.613014 0.386986 0.500000 Fe\n0.453797 0.856370 0.500000 C\n0.143630 0.546203 0.500000 C\n",
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{
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"structure_string": "Mn4 O2 F6\n1.0\n-0.069306 4.868414 3.169673\n-0.069312 4.868417 -3.169678\n-4.868406 0.069311 -3.169680\nMn O F\n4 2 6\ndirect\n0.750001 0.750005 0.500002 Mn\n0.249983 0.249968 0.499999 Mn\n0.999997 0.962477 0.037530 Mn\n0.500001 0.537537 0.962463 Mn\n0.500002 0.836946 0.663055 O\n0.000001 0.663058 0.336946 O\n0.545624 0.250004 0.795622 F\n0.045624 0.750002 0.795621 F\n0.000004 0.282483 0.717518 F\n0.500002 0.217519 0.282483 F\n0.454381 0.750001 0.204379 F\n0.954381 0.250000 0.204380 F\n",
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{
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"structure_string": "Hf1 Al1 W4\n1.0\n0.000000 3.770084 3.770084\n3.770084 0.000000 3.770084\n3.770084 3.770084 0.000000\nHf Al W\n1 1 4\ndirect\n0.000000 0.000000 0.000000 Hf\n0.250000 0.250000 0.250000 Al\n0.624530 0.624530 0.126410 W\n0.624530 0.126410 0.624530 W\n0.126410 0.624530 0.624530 W\n0.624530 0.624530 0.624530 W\n",
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{
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