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{
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{
"id": "mp-720332",
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"structure_string": "Na5 Ca1 Al5 Fe1 Si12 O36\n1.0\n4.360039 4.803154 0.000000\n-4.360039 4.803154 0.000000\n0.000000 4.710959 15.178322\nNa Ca Al Fe Si O\n5 1 5 1 12 36\ndirect\n0.301272 0.700009 0.666647 Na\n0.696147 0.301613 0.834626 Na\n0.302758 0.697242 0.000000 Na\n0.698387 0.303853 0.165374 Na\n0.299991 0.698728 0.333353 Na\n0.698490 0.301510 0.500000 Ca\n0.905249 0.090010 0.670633 Al\n0.096019 0.902730 0.834876 Al\n0.903290 0.096710 0.000000 Al\n0.097270 0.903981 0.165124 Al\n0.909990 0.094751 0.329367 Al\n0.104125 0.895875 0.500000 Fe\n0.378562 0.197393 0.676474 Si\n0.804097 0.613980 0.663135 Si\n0.194457 0.382921 0.842616 Si\n0.614613 0.802363 0.826020 Si\n0.382413 0.195476 0.008474 Si\n0.804524 0.617587 0.991526 Si\n0.197637 0.385387 0.173980 Si\n0.617079 0.805543 0.157384 Si\n0.386020 0.195903 0.336865 Si\n0.802607 0.621438 0.323526 Si\n0.193965 0.374033 0.507309 Si\n0.625967 0.806035 0.492691 Si\n0.675910 0.630268 0.581188 O\n0.621996 0.110445 0.650170 O\n0.184293 0.033968 0.709732 O\n0.959567 0.809902 0.638945 O\n0.895586 0.372712 0.687898 O\n0.357864 0.344492 0.749833 O\n0.626220 0.656248 0.751845 O\n0.101197 0.623255 0.820147 O\n0.033475 0.184550 0.875158 O\n0.811501 0.965261 0.794028 O\n0.375850 0.899961 0.849268 O\n0.342354 0.359552 0.916510 O\n0.657112 0.638562 0.917360 O\n0.622928 0.101740 0.985339 O\n0.184559 0.034069 0.040959 O\n0.965931 0.815441 0.959041 O\n0.898260 0.377072 0.014661 O\n0.361438 0.342888 0.082640 O\n0.640448 0.657646 0.083490 O\n0.100039 0.624150 0.150732 O\n0.034739 0.188499 0.205972 O\n0.815450 0.966525 0.124842 O\n0.376745 0.898803 0.179853 O\n0.343752 0.373780 0.248155 O\n0.655508 0.642136 0.250167 O\n0.627288 0.104414 0.312102 O\n0.190098 0.040433 0.361055 O\n0.966032 0.815707 0.290268 O\n0.889555 0.378004 0.349830 O\n0.369732 0.324090 0.418812 O\n0.640333 0.656775 0.417959 O\n0.092224 0.603319 0.476865 O\n0.019871 0.192689 0.547381 O\n0.807311 0.980129 0.452619 O\n0.396681 0.907776 0.523135 O\n0.343225 0.359667 0.582041 O\n",
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"formula_full": "Na5 Ca1 Al5 Fe1 Si12 O36",
"formula_reduced": "Na5CaAl5Fe(SiO3)12",
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"energy": -466.7791396,
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"updated_at": "2021-11-28T01:37:56.148000Z",
"spacegroup": 5
},
{
"id": "mp-757236",
"created_at": "2022-09-04T14:44:57.697247Z",
"structure_string": "Li6 Mn1 Ni1 P2 C2 O14\n1.0\n8.515213 0.102122 0.000275\n0.454047 4.978701 0.000006\n0.000212 -0.000006 6.499774\nLi Mn Ni P C O\n6 1 1 2 2 14\ndirect\n0.102368 0.791051 0.249886 Li\n0.271171 0.263783 0.018139 Li\n0.271162 0.263788 0.481754 Li\n0.728753 0.733947 0.517651 Li\n0.728708 0.733996 0.982336 Li\n0.895468 0.208306 0.749993 Li\n0.658717 0.220606 0.250017 Mn\n0.333036 0.792119 0.750113 Ni\n0.407876 0.729416 0.250019 P\n0.586298 0.264769 0.750056 P\n0.043740 0.683425 0.749984 C\n0.963987 0.322587 0.249954 C\n0.071393 0.933197 0.750033 O\n0.107225 0.389937 0.249843 O\n0.166538 0.502632 0.749939 O\n0.307263 0.839756 0.062476 O\n0.307282 0.839824 0.437578 O\n0.422462 0.160072 0.750070 O\n0.422003 0.415089 0.250039 O\n0.563310 0.579536 0.750008 O\n0.576365 0.817144 0.249983 O\n0.691913 0.159679 0.934692 O\n0.691915 0.159580 0.565421 O\n0.844571 0.509983 0.250052 O\n0.901360 0.611568 0.749986 O\n0.935123 0.074211 0.249976 O\n",
"nsites": 26,
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"elements": [
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"P",
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],
"chemical_system": "C-Li-Mn-Ni-O-P",
"density": 2.8066592611226433,
"density_atomic": 0.09445800965648574,
"volume": 275.2545823753208,
"volume_molar": 6.375468614996912,
"formula_full": "Li6 Mn1 Ni1 P2 C2 O14",
"formula_reduced": "Li6MnNiP2(CO7)2",
"formula_anonymous": "ABC2D2E6F14",
"energy": -186.13889481,
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"updated_at": "2021-11-28T01:36:46.317000Z",
"spacegroup": 6
},
{
"id": "mp-772727",
"created_at": "2022-09-04T14:45:07.126370Z",
"structure_string": "Na2 Li10 Mn4 P4 C4 O28\n1.0\n6.697223 0.000000 0.000000\n0.126564 8.630509 0.000000\n0.013917 0.432860 10.000311\nNa Li Mn P C O\n2 10 4 4 4 28\ndirect\n0.498073 0.752623 0.374557 Na\n0.501927 0.247377 0.625443 Na\n0.764961 0.911618 0.126137 Li\n0.769274 0.913369 0.629015 Li\n0.970939 0.728483 0.385779 Li\n0.970332 0.730222 0.883099 Li\n0.526981 0.734391 0.881757 Li\n0.473019 0.265609 0.118243 Li\n0.029668 0.269778 0.116901 Li\n0.029061 0.271517 0.614221 Li\n0.230726 0.086631 0.370985 Li\n0.235039 0.088382 0.873863 Li\n0.246822 0.650195 0.109412 Mn\n0.245839 0.645089 0.614318 Mn\n0.754161 0.354911 0.385682 Mn\n0.753178 0.349805 0.890588 Mn\n0.752909 0.591951 0.141784 P\n0.753846 0.592498 0.645763 P\n0.246154 0.407502 0.354237 P\n0.247091 0.408049 0.858216 P\n0.248292 0.962651 0.135116 C\n0.239705 0.956808 0.639912 C\n0.760295 0.043192 0.360088 C\n0.751708 0.037349 0.864884 C\n0.778384 0.899648 0.326477 O\n0.747520 0.891946 0.834011 O\n0.246853 0.922078 0.012687 O\n0.250301 0.921366 0.515328 O\n0.244422 0.856902 0.232172 O\n0.246970 0.848510 0.734402 O\n0.930500 0.687487 0.083093 O\n0.564647 0.688527 0.096996 O\n0.927262 0.697818 0.593766 O\n0.560864 0.679202 0.599696 O\n0.768720 0.581979 0.297521 O\n0.228988 0.574477 0.405941 O\n0.758542 0.579354 0.802537 O\n0.251988 0.577356 0.905196 O\n0.748012 0.422644 0.094804 O\n0.241458 0.420646 0.197463 O\n0.771012 0.425523 0.594059 O\n0.231280 0.418021 0.702479 O\n0.439136 0.320798 0.400304 O\n0.072738 0.302182 0.406234 O\n0.435353 0.311473 0.903004 O\n0.069500 0.312513 0.916907 O\n0.753030 0.151490 0.265598 O\n0.755578 0.143098 0.767828 O\n0.749699 0.078634 0.484672 O\n0.753147 0.077922 0.987313 O\n0.252480 0.108054 0.165989 O\n0.221616 0.100352 0.673523 O\n",
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"elements": [
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],
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"density": 2.7436981824682953,
"density_atomic": 0.08996191000055219,
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"volume_molar": 6.694100603203107,
"formula_full": "Na2 Li10 Mn4 P4 C4 O28",
"formula_reduced": "NaLi5Mn2P2(CO7)2",
"formula_anonymous": "AB2C2D2E5F14",
"energy": -380.46722948,
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"updated_at": "2021-11-28T01:36:45.381000Z",
"spacegroup": 2
},
{
"id": "mp-1233645",
"created_at": "2022-09-04T14:47:03.908865Z",
"structure_string": "Ba2 Mg1 Fe2 B2 P4 O18\n1.0\n5.302864 -0.129178 0.965545\n0.209399 9.121886 -0.255104\n-0.051311 -0.384961 8.337660\nBa Mg Fe B P O\n2 1 2 2 4 18\ndirect\n0.260181 0.718175 0.905467 Ba\n0.750548 0.302289 0.128524 Ba\n0.287773 0.456485 0.568305 Mg\n0.715064 0.843389 0.207420 Fe\n0.308956 0.152912 0.802048 Fe\n0.940904 0.773935 0.509365 B\n0.059258 0.220823 0.495169 B\n0.751540 0.415124 0.707616 P\n0.234624 0.583528 0.275870 P\n0.787998 0.930759 0.811904 P\n0.240006 0.068699 0.189389 P\n0.603648 0.321716 0.835472 O\n0.441762 0.675633 0.184087 O\n0.023091 0.556026 0.177373 O\n0.992750 0.482269 0.757106 O\n0.839324 0.312091 0.540035 O\n0.132260 0.660992 0.458199 O\n0.577001 0.531818 0.660608 O\n0.344705 0.440638 0.327148 O\n0.938762 0.067158 0.848163 O\n0.105969 0.929687 0.142166 O\n0.529601 0.962695 0.768509 O\n0.503991 0.046794 0.227878 O\n0.752079 0.822815 0.949797 O\n0.249773 0.186776 0.062556 O\n0.966011 0.832867 0.667908 O\n0.051401 0.142750 0.347071 O\n0.775324 0.815096 0.425939 O\n0.248197 0.230436 0.581409 O\n",
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"elements": [
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],
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"density": 3.4749537248916353,
"density_atomic": 0.07189117821103103,
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"volume_molar": 8.376745116518286,
"formula_full": "Ba2 Mg1 Fe2 B2 P4 O18",
"formula_reduced": "Ba2MgFe2B2(P2O9)2",
"formula_anonymous": "AB2C2D2E4F18",
"energy": -227.19933842,
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"spacegroup": 1
},
{
"id": "mp-1199814",
"created_at": "2022-09-04T14:47:02.991655Z",
"structure_string": "Ni2 H96 C36 S12 N28 O12\n1.0\n-7.040245 -12.194063 0.000000\n7.040245 -12.194063 0.000000\n-0.000000 -8.129375 12.361180\nNi H C S N O\n2 96 36 12 28 12\ndirect\n0.249997 0.250000 0.250003 Ni\n0.749997 0.750000 0.750003 Ni\n0.418169 0.033709 0.179548 H\n0.033709 0.368574 0.179548 H\n0.368574 0.418169 0.179548 H\n0.918169 0.868574 0.679548 H\n0.868574 0.533709 0.679548 H\n0.533709 0.918169 0.679548 H\n0.581831 0.966291 0.820452 H\n0.966291 0.631426 0.820452 H\n0.631426 0.581831 0.820452 H\n0.081831 0.131426 0.320452 H\n0.131426 0.466291 0.320452 H\n0.466291 0.081831 0.320452 H\n0.381042 0.767961 0.357561 H\n0.767961 0.493436 0.357561 H\n0.493436 0.381042 0.357561 H\n0.881042 0.993436 0.857561 H\n0.993436 0.267961 0.857561 H\n0.267961 0.881042 0.857561 H\n0.618958 0.232039 0.642439 H\n0.232039 0.506564 0.642439 H\n0.506564 0.618958 0.642439 H\n0.118958 0.006564 0.142439 H\n0.006564 0.732039 0.142439 H\n0.732039 0.118958 0.142439 H\n0.522879 0.792998 0.199019 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}