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{
"id": "mp-1199807",
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"structure_string": "Na16 Pr8 N40 O128\n1.0\n0.000000 8.031262 0.000000\n0.022722 0.000000 15.260426\n21.427523 0.000000 -0.237874\nNa Pr N O\n16 8 40 128\ndirect\n0.331851 0.658818 0.126973 Na\n0.331851 0.841182 0.873027 Na\n0.668149 0.341182 0.873027 Na\n0.668149 0.158818 0.126973 Na\n0.235208 0.968692 0.119237 Na\n0.235208 0.531308 0.880763 Na\n0.764792 0.031308 0.880763 Na\n0.764792 0.468692 0.119237 Na\n0.185817 0.538390 0.370932 Na\n0.185817 0.961610 0.629068 Na\n0.814183 0.461610 0.629068 Na\n0.814183 0.038390 0.370932 Na\n0.329794 0.880513 0.391615 Na\n0.329794 0.619487 0.608385 Na\n0.670206 0.119487 0.608385 Na\n0.670206 0.380513 0.391615 Na\n0.825196 0.750000 0.000000 Pr\n0.174804 0.250000 0.000000 Pr\n0.852911 0.750000 0.500000 Pr\n0.147089 0.250000 0.500000 Pr\n0.831196 0.754732 0.248509 Pr\n0.831196 0.745268 0.751491 Pr\n0.168804 0.245268 0.751491 Pr\n0.168804 0.254732 0.248509 Pr\n0.508861 0.814570 0.181596 N\n0.508861 0.685430 0.818404 N\n0.491139 0.185430 0.818404 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O\n0.427021 0.300109 0.328973 O\n0.694663 0.891514 0.545009 O\n0.694663 0.608486 0.454991 O\n0.305337 0.108486 0.454991 O\n0.305337 0.391514 0.545009 O\n0.836927 0.914944 0.459932 O\n0.836927 0.585056 0.540068 O\n0.163073 0.085056 0.540068 O\n0.163073 0.414944 0.459932 O\n0.296785 0.524265 0.505252 O\n0.296785 0.975735 0.494748 O\n0.703215 0.475735 0.494748 O\n0.703215 0.024265 0.505252 O\n0.009291 0.862904 0.072919 O\n0.009291 0.637096 0.927081 O\n0.990709 0.137096 0.927081 O\n0.990709 0.362904 0.072919 O\n0.997661 0.872059 0.175430 O\n0.997661 0.627941 0.824570 O\n0.002339 0.127941 0.824570 O\n0.002339 0.372059 0.175430 O\n0.849487 0.773497 0.125344 O\n0.849487 0.726503 0.874656 O\n0.150513 0.226503 0.874656 O\n0.150513 0.273497 0.125344 O\n0.507452 0.005419 0.369809 O\n0.507452 0.494581 0.630191 O\n0.492548 0.994581 0.630191 O\n0.492548 0.505419 0.369809 O\n0.525372 0.014107 0.128489 O\n0.525372 0.485893 0.871511 O\n0.474628 0.985893 0.871511 O\n0.474628 0.514107 0.128489 O\n",
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"nelements": 4,
"elements": [
"Na",
"Pr",
"N",
"O"
],
"chemical_system": "N-Na-O-Pr",
"density": 2.594487441929059,
"density_atomic": 0.07310913222615972,
"volume": 2626.2109007949493,
"volume_molar": 8.237193598975825,
"formula_full": "Na16 Pr8 N40 O128",
"formula_reduced": "Na2PrN5O16",
"formula_anonymous": "AB2C5D16",
"energy": -1271.88661061,
"energy_per_atom": -6.624409430260417,
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"is_stable": null,
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"band_gap": 0.4663,
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"total_magnetization": 16.0301437,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:31.337000Z",
"spacegroup": 13
},
{
"id": "mp-720461",
"created_at": "2022-09-04T14:46:29.046271Z",
"structure_string": "P12 H88 C12 N36 O44\n1.0\n15.259783 0.000000 0.000000\n0.000000 10.836940 0.000000\n0.000000 1.595781 12.176913\nP H C N O\n12 88 12 36 44\ndirect\n0.455999 0.261174 0.860691 P\n0.044001 0.761174 0.360691 P\n0.544001 0.738826 0.139309 P\n0.955999 0.238826 0.639309 P\n0.385974 0.113639 0.698558 P\n0.114026 0.613639 0.198558 P\n0.614026 0.886361 0.301442 P\n0.885974 0.386361 0.801442 P\n0.369221 0.380870 0.661509 P\n0.130779 0.880870 0.161509 P\n0.630779 0.619130 0.338491 P\n0.869221 0.119130 0.838491 P\n0.292198 0.527511 0.174571 H\n0.207802 0.027511 0.674571 H\n0.707802 0.472489 0.825429 H\n0.792198 0.972489 0.325429 H\n0.378817 0.609144 0.156247 H\n0.121183 0.109144 0.656247 H\n0.621183 0.390856 0.843753 H\n0.878817 0.890856 0.343753 H\n0.313668 0.972727 0.175987 H\n0.186332 0.472727 0.675987 H\n0.686332 0.027273 0.824013 H\n0.813668 0.527273 0.324013 H\n0.402003 0.908914 0.147460 H\n0.097997 0.408914 0.647460 H\n0.597997 0.091086 0.852540 H\n0.902003 0.591086 0.352540 H\n0.115614 0.302053 0.480061 H\n0.384386 0.802053 0.980061 H\n0.884386 0.697947 0.519939 H\n0.615614 0.197947 0.019939 H\n0.157458 0.398670 0.365020 H\n0.342542 0.898670 0.865020 H\n0.842542 0.601330 0.634980 H\n0.657458 0.101330 0.134980 H\n0.355375 0.526033 0.858112 H\n0.144625 0.026033 0.358112 H\n0.644625 0.473967 0.141888 H\n0.855375 0.973967 0.641888 H\n0.367195 0.578292 0.985702 H\n0.132805 0.078292 0.485702 H\n0.632805 0.421708 0.014298 H\n0.867195 0.921708 0.514298 H\n0.318266 0.817669 0.705980 H\n0.181734 0.317669 0.205980 H\n0.681734 0.182331 0.294020 H\n0.818266 0.682331 0.794020 H\n0.311122 0.653350 0.707895 H\n0.188878 0.153350 0.207895 H\n0.688878 0.346650 0.292105 H\n0.811122 0.846650 0.792105 H\n0.418151 0.363071 0.415889 H\n0.081849 0.863071 0.915889 H\n0.581849 0.636929 0.584111 H\n0.918151 0.136929 0.084111 H\n0.098778 0.924235 0.777179 H\n0.401222 0.424235 0.277179 H\n0.901222 0.075765 0.222821 H\n0.598778 0.575765 0.722821 H\n0.447104 0.144087 0.457356 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N\n0.920636 0.148485 0.165650 N\n0.057712 0.638047 0.875114 N\n0.442288 0.138047 0.375114 N\n0.942288 0.361953 0.124886 N\n0.557712 0.861953 0.624886 N\n0.066214 0.729121 0.693575 N\n0.433786 0.229121 0.193575 N\n0.933786 0.270879 0.306425 N\n0.566214 0.770879 0.806425 N\n0.088232 0.184332 0.950966 N\n0.411768 0.684332 0.450966 N\n0.911768 0.815668 0.049034 N\n0.588232 0.315668 0.549034 N\n0.311206 0.844991 0.411862 N\n0.188794 0.344991 0.911862 N\n0.688794 0.155009 0.588138 N\n0.811206 0.655009 0.088138 N\n0.236538 0.150283 0.988028 N\n0.263462 0.650283 0.488028 N\n0.763462 0.849717 0.011972 N\n0.736538 0.349717 0.511972 N\n0.552171 0.245681 0.886718 O\n0.947829 0.745681 0.386718 O\n0.447829 0.754319 0.113282 O\n0.052171 0.254319 0.613282 O\n0.392873 0.298817 0.943653 O\n0.107127 0.798817 0.443653 O\n0.607127 0.701183 0.056347 O\n0.892873 0.201183 0.556347 O\n0.420686 0.131982 0.820951 O\n0.079314 0.631982 0.320951 O\n0.579314 0.868018 0.179049 O\n0.920686 0.368018 0.679049 O\n0.328830 0.240961 0.667060 O\n0.171170 0.740961 0.167060 O\n0.671170 0.759039 0.332940 O\n0.828830 0.259039 0.832940 O\n0.463004 0.112968 0.622120 O\n0.036996 0.612968 0.122120 O\n0.536996 0.887032 0.377880 O\n0.963004 0.387032 0.877880 O\n0.322573 0.007142 0.712630 O\n0.177427 0.507142 0.212630 O\n0.677427 0.992858 0.287370 O\n0.822573 0.492858 0.787370 O\n0.450975 0.357887 0.746897 O\n0.049025 0.857887 0.246897 O\n0.549025 0.642113 0.253103 O\n0.950975 0.142113 0.753103 O\n0.198172 0.961833 0.207111 O\n0.301828 0.461833 0.707111 O\n0.801828 0.038167 0.792889 O\n0.698172 0.538167 0.292889 O\n0.094132 0.922241 0.049652 O\n0.405868 0.422241 0.549652 O\n0.905868 0.077759 0.950348 O\n0.594132 0.577759 0.450348 O\n0.355427 0.524453 0.156423 O\n0.144573 0.024453 0.656423 O\n0.644573 0.475547 0.843577 O\n0.855427 0.975547 0.343577 O\n0.376833 0.988348 0.163049 O\n0.123167 0.488348 0.663049 O\n0.623167 0.011652 0.836951 O\n0.876833 0.511652 0.336951 O\n",
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"nelements": 5,
"elements": [
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"H",
"C",
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"chemical_system": "C-H-N-O-P",
"density": 1.4948213305275393,
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"volume": 2013.6882217173195,
"volume_molar": 6.3159968322582225,
"formula_full": "P12 H88 C12 N36 O44",
"formula_reduced": "P3H22C3N9O11",
"formula_anonymous": "A3B3C9D11E22",
"energy": -1204.71039276,
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"updated_at": "2021-11-28T01:37:30.423000Z",
"spacegroup": 14
},
{
"id": "mp-667356",
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{
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{
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"elements": [
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"formula_full": "Hg16 H96 C32 I40 N8",
"formula_reduced": "Hg2H12C4I5N",
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"updated_at": "2021-11-28T01:38:04.390000Z",
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},
{
"id": "mp-1199458",
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0.238804 0.062916 Pb\n0.261206 0.529321 0.437050 Pb\n0.529268 0.772428 0.437083 Pb\n0.772360 0.261301 0.437037 Pb\n0.761236 0.272389 0.937044 Pb\n0.272372 0.029285 0.937043 Pb\n0.029274 0.761196 0.937084 Pb\n0.125978 0.125893 0.622255 Pb\n0.625979 0.625887 0.122255 Pb\n0.874017 0.874145 0.377754 Pb\n0.374017 0.374071 0.877753 Pb\n0.167511 0.167574 0.497346 Pb\n0.667508 0.667572 0.997346 Pb\n0.832471 0.832441 0.502660 Pb\n0.332473 0.332425 0.002660 Pb\n0.213099 0.213125 0.360682 Pb\n0.713099 0.713116 0.860682 Pb\n0.786864 0.786887 0.639323 Pb\n0.286864 0.286901 0.139323 Pb\n0.546133 0.546139 0.361630 Cl\n0.046132 0.046097 0.861631 Cl\n0.453868 0.453879 0.638374 Cl\n0.953868 0.953881 0.138375 Cl\n0.499998 0.500001 0.500003 Cl\n0.000000 0.999997 0.000003 Cl\n0.844646 0.466286 0.405311 O\n0.466292 0.283753 0.405306 O\n0.283731 0.844655 0.405311 O\n0.344654 0.783750 0.905311 O\n0.783733 0.966302 0.905310 O\n0.966293 0.344644 0.905307 O\n0.155370 0.533683 0.594691 O\n0.533698 0.716255 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},
{
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},
{
"id": "mp-667742",
"created_at": "2022-09-04T14:40:27.221801Z",
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F\n0.784837 0.975795 0.553911 F\n0.492789 0.009955 0.319467 F\n",
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"elements": [
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"density": 3.6302100466172456,
"density_atomic": 0.041604861843187804,
"volume": 4614.845272739134,
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"formula_full": "Sb16 Se80 F96",
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"updated_at": "2021-11-28T01:34:47.110000Z",
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},
{
"id": "mp-24046",
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"elements": [
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"formula_full": "Na4 Al4 H96 S8 O80",
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"updated_at": "2021-11-28T01:35:28.228000Z",
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}
]
}