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{
"id": "mp-780727",
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{
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"structure_string": "Na1 Mg6 Fe1 O8\n1.0\n8.631445 0.000000 0.000000\n0.000000 4.274016 0.000000\n0.000000 0.000000 4.274016\nNa Mg Fe O\n1 6 1 8\ndirect\n0.000000 0.500000 0.500000 Na\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.250633 0.000000 0.500000 Mg\n0.749367 0.000000 0.500000 Mg\n0.250633 0.500000 0.000000 Mg\n0.749367 0.500000 0.000000 Mg\n0.000000 0.000000 0.000000 Fe\n0.240677 0.000000 0.000000 O\n0.759323 0.000000 0.000000 O\n0.264707 0.500000 0.500000 O\n0.735293 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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},
{
"id": "mp-1195900",
"created_at": "2022-09-04T14:45:12.668816Z",
"structure_string": "Cd4 H36 C16 N24 O36\n1.0\n0.000000 -9.752863 0.000000\n-10.287059 0.000000 3.487017\n-0.033091 0.000000 -11.382622\nCd H C N O\n4 36 16 24 36\ndirect\n0.652066 0.777075 0.818863 Cd\n0.152066 0.222925 0.681137 Cd\n0.347934 0.222925 0.181137 Cd\n0.847934 0.777075 0.318863 Cd\n0.378446 0.891919 0.504598 H\n0.878446 0.108081 0.995402 H\n0.621554 0.108081 0.495402 H\n0.121554 0.891919 0.004598 H\n0.328679 0.100928 0.462399 H\n0.828679 0.899072 0.037601 H\n0.671321 0.899072 0.537601 H\n0.171321 0.100928 0.962399 H\n0.194258 0.005025 0.456202 H\n0.694258 0.994975 0.043798 H\n0.805742 0.994975 0.543798 H\n0.305742 0.005025 0.956202 H\n0.896493 0.403115 0.484560 H\n0.396493 0.596885 0.015440 H\n0.103507 0.596885 0.515440 H\n0.603507 0.403115 0.984560 H\n0.110044 0.288038 0.449708 H\n0.610044 0.711962 0.050292 H\n0.889956 0.711962 0.550292 H\n0.389956 0.288038 0.949708 H\n0.982472 0.190172 0.455678 H\n0.482472 0.809828 0.044322 H\n0.017528 0.809828 0.544322 H\n0.517528 0.190172 0.955678 H\n0.477648 0.637842 0.561601 H\n0.977648 0.362158 0.938399 H\n0.522352 0.362158 0.438399 H\n0.022352 0.637842 0.061601 H\n0.381145 0.536872 0.442708 H\n0.881145 0.463128 0.057292 H\n0.618855 0.463128 0.557292 H\n0.118855 0.536872 0.942708 H\n0.548570 0.571938 0.416678 H\n0.048570 0.428062 0.083322 H\n0.451430 0.428062 0.583322 H\n0.951430 0.571938 0.916678 H\n0.461528 0.921454 0.725416 C\n0.961528 0.078546 0.774584 C\n0.538472 0.078546 0.274584 C\n0.038472 0.921454 0.225416 C\n0.367066 0.015105 0.685924 C\n0.867066 0.984895 0.814076 C\n0.632934 0.984895 0.314076 C\n0.132934 0.015105 0.185924 C\n0.832965 0.546371 0.708794 C\n0.332965 0.453629 0.791206 C\n0.167035 0.453629 0.291206 C\n0.667035 0.546371 0.208794 C\n0.930030 0.428360 0.671840 C\n0.430030 0.571640 0.828160 C\n0.069970 0.571640 0.328160 C\n0.569970 0.428360 0.171840 C\n0.479036 0.556011 0.483054 N\n0.979035 0.443989 0.016946 N\n0.520965 0.443989 0.516946 N\n0.020965 0.556011 0.983054 N\n0.348789 0.982186 0.563206 N\n0.848789 0.017814 0.936794 N\n0.651211 0.017814 0.436794 N\n0.151211 0.982186 0.063206 N\n0.267296 0.061160 0.514563 N\n0.767296 0.938840 0.985437 N\n0.732704 0.938840 0.485437 N\n0.232704 0.061160 0.014563 N\n0.950705 0.375850 0.550189 N\n0.450705 0.624150 0.949811 N\n0.049295 0.624150 0.449811 N\n0.549295 0.375850 0.050189 N\n0.038712 0.268564 0.507661 N\n0.538712 0.731436 0.992339 N\n0.961288 0.731436 0.492339 N\n0.461288 0.268564 0.007661 N\n0.148564 0.728709 0.768233 N\n0.648564 0.271291 0.731767 N\n0.851436 0.271291 0.231767 N\n0.351436 0.728709 0.268233 N\n0.518280 0.830623 0.639881 O\n0.018280 0.169377 0.860119 O\n0.481720 0.169377 0.360119 O\n0.981720 0.830623 0.139881 O\n0.478515 0.943242 0.840485 O\n0.978515 0.056758 0.659515 O\n0.521485 0.056758 0.159515 O\n0.021485 0.943242 0.340485 O\n0.316562 0.113563 0.763796 O\n0.816562 0.886437 0.736204 O\n0.683438 0.886437 0.236204 O\n0.183438 0.113563 0.263796 O\n0.834571 0.616103 0.822095 O\n0.334571 0.383897 0.677905 O\n0.165429 0.383897 0.177905 O\n0.665429 0.616103 0.322095 O\n0.761521 0.567423 0.624491 O\n0.261521 0.432577 0.875509 O\n0.238479 0.432577 0.375509 O\n0.738479 0.567423 0.124491 O\n0.985536 0.388672 0.752123 O\n0.485536 0.611328 0.747877 O\n0.014464 0.611328 0.247877 O\n0.514464 0.388672 0.252123 O\n0.145551 0.618998 0.683374 O\n0.645551 0.381002 0.816626 O\n0.854449 0.381002 0.316626 O\n0.354449 0.618998 0.183374 O\n0.150683 0.832807 0.741989 O\n0.650683 0.167193 0.758011 O\n0.849317 0.167193 0.258011 O\n0.349317 0.832807 0.241989 O\n0.149902 0.731211 0.881343 O\n0.649902 0.268789 0.618657 O\n0.850098 0.268789 0.118657 O\n0.350098 0.731211 0.381343 O\n",
"nsites": 116,
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"elements": [
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"C",
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],
"chemical_system": "C-Cd-H-N-O",
"density": 2.3100341883835127,
"density_atomic": 0.10147628521393592,
"volume": 1143.1242260735567,
"volume_molar": 5.9345301686043275,
"formula_full": "Cd4 H36 C16 N24 O36",
"formula_reduced": "CdH9C4(N2O3)3",
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"energy": -750.3151464,
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"updated_at": "2021-11-28T01:36:54.527000Z",
"spacegroup": 14
},
{
"id": "mp-1307356",
"created_at": "2022-09-04T14:42:13.696160Z",
"structure_string": "Li8 Ni6 Bi2 O16\n1.0\n-5.239775 1.609237 -2.581236\n1.742568 -2.657338 -5.196612\n-3.475074 -7.360941 2.599175\nLi Ni Bi O\n8 6 2 16\ndirect\n0.999956 0.001866 0.499998 Li\n0.499883 0.498095 0.999989 Li\n0.252623 0.247663 0.249790 Li\n0.749917 0.750363 0.749276 Li\n0.250132 0.750457 0.250713 Li\n0.747854 0.248271 0.750216 Li\n0.999953 0.502628 0.500103 Li\n0.499961 0.998832 0.000009 Li\n0.500108 0.998528 0.500055 Ni\n0.249657 0.749888 0.750079 Ni\n0.750268 0.749955 0.249924 Ni\n0.999946 0.501730 0.999894 Ni\n0.750966 0.250376 0.250355 Ni\n0.249581 0.249568 0.749640 Ni\n0.999949 0.003209 0.000001 Bi\n0.499941 0.497459 0.499978 Bi\n0.029593 0.518002 0.755660 O\n0.529930 0.982216 0.256492 O\n0.970315 0.518024 0.244340 O\n0.469962 0.982103 0.743528 O\n0.254976 0.750223 0.512510 O\n0.755470 0.252597 0.000497 O\n0.256140 0.247114 0.499919 O\n0.754370 0.750816 0.012975 O\n0.001177 0.001020 0.751429 O\n0.502096 0.498732 0.251353 O\n0.998711 0.000917 0.248559 O\n0.497864 0.498715 0.748633 O\n0.744982 0.750143 0.487496 O\n0.244336 0.252595 0.999476 O\n0.743895 0.247123 0.500101 O\n0.245487 0.750771 0.987010 O\n",
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],
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"density": 5.695776262481116,
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"formula_full": "Li8 Ni6 Bi2 O16",
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{
"id": "mp-861615",
"created_at": "2022-09-04T14:43:36.621257Z",
"structure_string": "Li12 Ni12 P12 O48\n1.0\n5.424629 0.000000 0.000000\n0.000000 8.227624 0.000000\n0.000000 0.000000 18.546068\nLi Ni P O\n12 12 12 48\ndirect\n0.749594 0.923712 0.082252 Li\n0.220696 0.421414 0.084219 Li\n0.740774 0.581552 0.248729 Li\n0.240774 0.081552 0.251271 Li\n0.720696 0.921414 0.415781 Li\n0.249594 0.423712 0.417748 Li\n0.749594 0.576288 0.582252 Li\n0.220696 0.078586 0.584219 Li\n0.740774 0.918448 0.748729 Li\n0.240774 0.418448 0.751271 Li\n0.720696 0.578586 0.915781 Li\n0.249594 0.076288 0.917748 Li\n0.733824 0.251184 0.999696 Ni\n0.235758 0.751460 0.166832 Ni\n0.737635 0.249969 0.166535 Ni\n0.237635 0.749969 0.333465 Ni\n0.735758 0.251460 0.333168 Ni\n0.233824 0.751184 0.500304 Ni\n0.733824 0.248816 0.499696 Ni\n0.235758 0.748540 0.666832 Ni\n0.737635 0.250031 0.666535 Ni\n0.237635 0.750031 0.833465 Ni\n0.735758 0.248540 0.833168 Ni\n0.233824 0.748816 0.000304 Ni\n0.731750 0.599989 0.082857 P\n0.237988 0.099573 0.083888 P\n0.737424 0.901493 0.249496 P\n0.237424 0.401493 0.250504 P\n0.737988 0.599573 0.416112 P\n0.231750 0.099989 0.417143 P\n0.731750 0.900011 0.582857 P\n0.237988 0.400427 0.583888 P\n0.737424 0.598507 0.749496 P\n0.237424 0.098507 0.750504 P\n0.737988 0.900427 0.916112 P\n0.231750 0.400011 0.917143 P\n0.732319 0.496414 0.014367 O\n0.236315 0.993749 0.016068 O\n0.467494 0.218206 0.083329 O\n0.005784 0.216997 0.083262 O\n0.962409 0.718610 0.082984 O\n0.500787 0.717324 0.083473 O\n0.736373 0.494804 0.150871 O\n0.237590 0.996829 0.152599 O\n0.738419 0.004989 0.181012 O\n0.234850 0.506282 0.182401 O\n0.468572 0.283602 0.250002 O\n0.007486 0.282727 0.250490 O\n0.507486 0.782727 0.249510 O\n0.968572 0.783602 0.249998 O\n0.734850 0.006282 0.317599 O\n0.238419 0.504989 0.318988 O\n0.737590 0.496829 0.347401 O\n0.236373 0.994804 0.349129 O\n0.000787 0.217324 0.416527 O\n0.462409 0.218610 0.417016 O\n0.505784 0.716997 0.416738 O\n0.967494 0.718206 0.416671 O\n0.736315 0.493749 0.483932 O\n0.232319 0.996414 0.485633 O\n0.732319 0.003586 0.514367 O\n0.236315 0.506251 0.516068 O\n0.467494 0.281794 0.583329 O\n0.005784 0.283003 0.583262 O\n0.962409 0.781390 0.582984 O\n0.500787 0.782676 0.583473 O\n0.736373 0.005196 0.650871 O\n0.237590 0.503171 0.652599 O\n0.738419 0.495011 0.681012 O\n0.234850 0.993718 0.682401 O\n0.468572 0.216398 0.750002 O\n0.007486 0.217273 0.750490 O\n0.507486 0.717273 0.749510 O\n0.968572 0.716398 0.749998 O\n0.734850 0.493718 0.817599 O\n0.238419 0.995011 0.818988 O\n0.737590 0.003171 0.847401 O\n0.236373 0.505196 0.849129 O\n0.000787 0.282676 0.916527 O\n0.462409 0.281390 0.917016 O\n0.505784 0.783003 0.916738 O\n0.967494 0.781794 0.916671 O\n0.736315 0.006251 0.983932 O\n0.232319 0.503586 0.985633 O\n",
"nsites": 84,
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"elements": [
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"formula_full": "Li12 Ni12 P12 O48",
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"spacegroup": 33
},
{
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"structure_string": "Mg30 Ti1 Nb1 O32\n1.0\n8.594507 0.000000 0.000000\n0.000000 8.594507 0.000000\n0.000000 0.000000 8.537701\nMg Ti Nb O\n30 1 1 32\ndirect\n0.500000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.253681 0.000000 0.249698 Mg\n0.253681 0.000000 0.750302 Mg\n0.746319 0.000000 0.249698 Mg\n0.746319 0.000000 0.750302 Mg\n0.250064 0.500000 0.250044 Mg\n0.250064 0.500000 0.749956 Mg\n0.749936 0.500000 0.250044 Mg\n0.749936 0.500000 0.749956 Mg\n0.000000 0.253681 0.249698 Mg\n0.000000 0.253681 0.750302 Mg\n0.500000 0.250064 0.250044 Mg\n0.500000 0.250064 0.749956 Mg\n0.000000 0.746319 0.249698 Mg\n0.000000 0.746319 0.750302 Mg\n0.500000 0.749936 0.250044 Mg\n0.500000 0.749936 0.749956 Mg\n0.250572 0.250572 0.000000 Mg\n0.251643 0.251643 0.500000 Mg\n0.749428 0.250572 0.000000 Mg\n0.748357 0.251643 0.500000 Mg\n0.250572 0.749428 0.000000 Mg\n0.251643 0.748357 0.500000 Mg\n0.749428 0.749428 0.000000 Mg\n0.748357 0.748357 0.500000 Mg\n0.000000 0.000000 0.000000 Ti\n0.000000 0.000000 0.500000 Nb\n0.000000 0.255136 0.000000 O\n0.000000 0.262508 0.500000 O\n0.500000 0.250264 0.000000 O\n0.500000 0.250862 0.500000 O\n0.000000 0.744864 0.000000 O\n0.000000 0.737491 0.500000 O\n0.500000 0.749736 0.000000 O\n0.500000 0.749138 0.500000 O\n0.249095 0.249095 0.249992 O\n0.249095 0.249095 0.750008 O\n0.750905 0.249095 0.249992 O\n0.750905 0.249095 0.750008 O\n0.249095 0.750905 0.249992 O\n0.249095 0.750905 0.750008 O\n0.750905 0.750905 0.249992 O\n0.750905 0.750905 0.750008 O\n0.000000 0.000000 0.238045 O\n0.000000 0.000000 0.761955 O\n0.500000 0.000000 0.249140 O\n0.500000 0.000000 0.750860 O\n0.000000 0.500000 0.249140 O\n0.000000 0.500000 0.750860 O\n0.500000 0.500000 0.249896 O\n0.500000 0.500000 0.750104 O\n0.255136 0.000000 0.000000 O\n0.262508 0.000000 0.500000 O\n0.744864 0.000000 0.000000 O\n0.737491 0.000000 0.500000 O\n0.250264 0.500000 0.000000 O\n0.250862 0.500000 0.500000 O\n0.749736 0.500000 0.000000 O\n0.749138 0.500000 0.500000 O\n",
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