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{
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{
"id": "mp-21867",
"created_at": "2022-09-04T14:48:10.300452Z",
"structure_string": "Na4 Fe4 Si8 O24\n1.0\n-0.027023 0.000000 5.363047\n-9.343462 -0.000006 -2.400807\n-0.000006 -8.907234 0.000000\nNa Fe Si O\n4 4 8 24\ndirect\n0.750000 0.500000 0.200707 Na\n0.250000 0.000000 0.700708 Na\n0.250000 0.500000 0.799293 Na\n0.750000 0.000000 0.299294 Na\n0.250003 0.000001 0.102058 Fe\n0.249996 0.500001 0.397930 Fe\n0.749998 0.500000 0.602063 Fe\n0.750001 0.000000 0.897926 Fe\n0.943955 0.709954 0.910960 Si\n0.443955 0.209954 0.410962 Si\n0.556045 0.290046 0.910960 Si\n0.056045 0.790046 0.410962 Si\n0.056045 0.290046 0.089039 Si\n0.556045 0.790045 0.589042 Si\n0.443954 0.709954 0.089039 Si\n0.943955 0.209954 0.589041 Si\n0.022323 0.885846 0.921987 O\n0.522320 0.385846 0.421984 O\n0.477678 0.114155 0.921987 O\n0.977679 0.614155 0.421984 O\n0.977680 0.114154 0.078018 O\n0.477678 0.614154 0.578015 O\n0.522321 0.885846 0.078018 O\n0.022322 0.385846 0.578014 O\n0.941565 0.640121 0.745898 O\n0.441565 0.140122 0.245900 O\n0.558435 0.359879 0.745898 O\n0.058436 0.859878 0.245899 O\n0.058434 0.359877 0.254101 O\n0.558435 0.859880 0.754104 O\n0.441564 0.640122 0.254101 O\n0.941565 0.140121 0.754104 O\n0.660561 0.649209 0.992159 O\n0.160558 0.149209 0.492156 O\n0.839440 0.350791 0.992159 O\n0.339441 0.850791 0.492157 O\n0.339442 0.350791 0.007845 O\n0.839440 0.850791 0.507843 O\n0.160558 0.649209 0.007845 O\n0.660560 0.149208 0.507843 O\n",
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"formula_full": "Na4 Fe4 Si8 O24",
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"spacegroup": 15
},
{
"id": "mp-705635",
"created_at": "2022-09-04T14:48:11.913113Z",
"structure_string": "Na6 Ca2 Al6 Si6 C2 O30\n1.0\n6.277011 -10.872103 0.000000\n6.277011 10.872103 0.000000\n0.000000 0.000000 5.739061\nNa Ca Al Si C O\n6 2 6 6 2 30\ndirect\n0.969971 0.481982 0.692699 Na\n0.030029 0.518018 0.192699 Na\n0.518018 0.487990 0.692699 Na\n0.481982 0.512010 0.192699 Na\n0.487990 0.969971 0.192699 Na\n0.512010 0.030029 0.692699 Na\n0.333333 0.666667 0.664310 Ca\n0.666667 0.333333 0.164310 Ca\n0.004024 0.741044 0.220099 Al\n0.262980 0.004024 0.720099 Al\n0.741044 0.737020 0.720099 Al\n0.258956 0.262980 0.220099 Al\n0.737020 0.995976 0.220099 Al\n0.995976 0.258956 0.720099 Al\n0.269494 0.003359 0.220580 Si\n0.266134 0.269494 0.720580 Si\n0.003359 0.733866 0.720580 Si\n0.996641 0.266134 0.220580 Si\n0.733866 0.730506 0.220580 Si\n0.730506 0.996641 0.720580 Si\n0.333333 0.666667 0.277452 C\n0.666667 0.333333 0.777452 C\n0.626395 0.217064 0.804416 O\n0.409331 0.626395 0.304416 O\n0.648471 0.990645 0.959136 O\n0.653450 0.000116 0.479974 O\n0.733019 0.869806 0.716036 O\n0.746921 0.863940 0.226524 O\n0.869806 0.136787 0.216036 O\n0.653334 0.653450 0.979974 O\n0.657826 0.648471 0.459136 O\n0.863940 0.117019 0.726524 O\n0.990645 0.342174 0.459136 O\n0.000116 0.346666 0.979974 O\n0.217064 0.590669 0.304416 O\n0.882981 0.746921 0.726524 O\n0.863213 0.733019 0.216036 O\n0.136787 0.266981 0.716036 O\n0.117019 0.253079 0.226524 O\n0.782936 0.409331 0.804416 O\n0.999884 0.653334 0.479974 O\n0.009355 0.657826 0.959136 O\n0.136060 0.882981 0.226524 O\n0.342174 0.351529 0.959136 O\n0.346666 0.346550 0.479974 O\n0.130194 0.863213 0.716036 O\n0.253079 0.136060 0.726524 O\n0.266981 0.130194 0.216036 O\n0.346550 0.999884 0.979974 O\n0.351529 0.009355 0.459136 O\n0.590669 0.373605 0.804416 O\n0.373605 0.782936 0.304416 O\n",
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"elements": [
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],
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"density": 2.231176975549979,
"density_atomic": 0.06638440380638665,
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"formula_full": "Na6 Ca2 Al6 Si6 C2 O30",
"formula_reduced": "Na3CaAl3Si3CO15",
"formula_anonymous": "ABC3D3E3F15",
"energy": -376.04762564,
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"spacegroup": 173
},
{
"id": "mp-1233398",
"created_at": "2022-09-04T14:48:16.819108Z",
"structure_string": "Mg1 Ag14 Pb6 O18\n1.0\n-3.135623 5.211773 6.540163\n3.134054 5.244633 -6.564209\n-6.053899 0.022686 -6.458718\nMg Ag Pb O\n1 14 6 18\ndirect\n0.829354 0.222079 0.216449 Mg\n0.836937 0.179879 0.654303 Ag\n0.171057 0.337816 0.833598 Ag\n0.691423 0.835242 0.844897 Ag\n0.496904 0.972655 0.523458 Ag\n0.124339 0.917186 0.914007 Ag\n0.271023 0.754615 0.738066 Ag\n0.422735 0.578319 0.600669 Ag\n0.606076 0.427339 0.434970 Ag\n0.422597 0.190038 0.217929 Ag\n0.955927 0.053539 0.045632 Ag\n0.024562 0.516825 0.507031 Ag\n0.840688 0.656833 0.178108 Ag\n0.173395 0.851617 0.322036 Ag\n0.508723 0.507685 0.001536 Ag\n0.515925 0.168642 0.836042 Pb\n0.848652 0.507032 0.837323 Pb\n0.166818 0.174399 0.491785 Pb\n0.843841 0.838586 0.502741 Pb\n0.176141 0.503635 0.167194 Pb\n0.520816 0.836051 0.172201 Pb\n0.800286 0.240538 0.854831 O\n0.583540 0.453954 0.822196 O\n0.885132 0.116614 0.460417 O\n0.219796 0.157856 0.756489 O\n0.873660 0.778354 0.776387 O\n0.499284 0.881970 0.904906 O\n0.118313 0.529477 0.895392 O\n0.415161 0.192522 0.478036 O\n0.833254 0.570820 0.563867 O\n0.590741 0.117228 0.125282 O\n0.198073 0.446480 0.439754 O\n0.893419 0.467018 0.117560 O\n0.574592 0.805094 0.446724 O\n0.074277 0.228423 0.219630 O\n0.791240 0.853897 0.230538 O\n0.445960 0.559181 0.191192 O\n0.112145 0.904513 0.517070 O\n0.245476 0.778056 0.150028 O\n",
"nsites": 39,
"nelements": 4,
"elements": [
"Mg",
"Ag",
"Pb",
"O"
],
"chemical_system": "Ag-Mg-O-Pb",
"density": 8.125847438823097,
"density_atomic": 0.06225320923640554,
"volume": 626.4737268708211,
"volume_molar": 9.673622988866356,
"formula_full": "Mg1 Ag14 Pb6 O18",
"formula_reduced": "MgAg14(PbO3)6",
"formula_anonymous": "AB6C14D18",
"energy": -187.01107811,
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"updated_at": "2021-11-28T01:38:48.543000Z",
"spacegroup": 1
},
{
"id": "mp-1032002",
"created_at": "2022-09-04T14:48:16.229086Z",
"structure_string": "Mg6 Zn1 Si1 O8\n1.0\n8.622558 -0.000000 0.000000\n-0.000000 4.331740 0.000000\n0.000000 0.000000 4.331740\nMg Zn Si O\n6 1 1 8\ndirect\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.246920 -0.000000 0.500000 Mg\n0.753080 0.000000 0.500000 Mg\n0.246920 0.500000 0.000000 Mg\n0.753080 0.500000 -0.000000 Mg\n0.000000 0.000000 -0.000000 Zn\n0.500000 0.000000 -0.000000 Si\n0.242863 0.000000 -0.000000 O\n0.757137 -0.000000 0.000000 O\n0.250643 0.500000 0.500000 O\n0.749357 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",
"nsites": 16,
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"elements": [
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"Zn",
"Si",
"O"
],
"chemical_system": "Mg-O-Si-Zn",
"density": 3.769922576274925,
"density_atomic": 0.0988915298209167,
"volume": 161.7934319448238,
"volume_molar": 6.0896426325950594,
"formula_full": "Mg6 Zn1 Si1 O8",
"formula_reduced": "Mg6ZnSiO8",
"formula_anonymous": "ABC6D8",
"energy": -96.8335951,
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"updated_at": "2021-11-28T01:39:58.490000Z",
"spacegroup": 123
},
{
"id": "mp-35236",
"created_at": "2022-09-04T14:48:15.826762Z",
"structure_string": "Ga8 Ni4 O16\n1.0\n-2.931380 5.077296 0.000001\n2.988505 1.725414 4.880232\n5.890883 3.401101 -4.809909\nGa Ni O\n8 4 16\ndirect\n0.000000 0.000000 0.992281 Ga\n0.500000 0.500000 0.492281 Ga\n0.000000 0.500000 0.257719 Ga\n0.500000 0.000000 0.757719 Ga\n0.000000 0.750002 0.625000 Ga\n0.500000 0.249998 0.125000 Ga\n0.000000 0.249998 0.625000 Ga\n0.500000 0.750002 0.125000 Ga\n0.750000 0.500000 0.875000 Ni\n0.250000 0.500000 0.875000 Ni\n0.250000 0.000000 0.375000 Ni\n0.750000 0.000000 0.375000 Ni\n0.000000 0.757891 0.386926 O\n0.500000 0.257895 0.886925 O\n0.000000 0.242109 0.386926 O\n0.500000 0.742105 0.886924 O\n0.000000 0.257895 0.863076 O\n0.500000 0.757891 0.363074 O\n0.000000 0.742106 0.863076 O\n0.500000 0.242109 0.363074 O\n0.235117 0.000000 0.623799 O\n0.735114 0.500000 0.123797 O\n0.764884 0.000000 0.623799 O\n0.264886 0.500000 0.123796 O\n0.235114 0.500000 0.626204 O\n0.735116 0.000000 0.126201 O\n0.764886 0.500000 0.626203 O\n0.264883 0.000000 0.126201 O\n",
"nsites": 28,
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"elements": [
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"volume": 291.93311344202823,
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"formula_full": "Ga8 Ni4 O16",
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"formula_anonymous": "AB2C4",
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"spacegroup": 74
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{
"id": "mp-1095894",
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"structure_string": "Hf1 Cd1 Pd2\n1.0\n-5.060790 5.415934 7.976378\n5.060790 -5.415934 7.976378\n5.060790 5.415934 -7.976378\nHf Cd Pd\n1 1 2\ndirect\n0.000000 0.500000 0.500000 Hf\n0.000000 0.000000 0.000000 Cd\n0.000000 0.270559 0.270559 Pd\n0.000000 0.729441 0.729441 Pd\n",
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"formula_full": "Hf1 Cd1 Pd2",
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{
"id": "mp-752971",
"created_at": "2022-09-04T14:48:10.918640Z",
"structure_string": "Li8 V2 O8 F2\n1.0\n9.412388 0.000000 0.000000\n0.000000 5.133426 0.000000\n0.000000 2.492488 4.957339\nLi V O F\n8 2 8 2\ndirect\n0.522458 0.570226 0.117534 Li\n0.751277 0.398779 0.464435 Li\n0.495929 0.192217 0.651520 Li\n0.042222 0.258859 0.429895 Li\n0.542222 0.741141 0.570105 Li\n0.995929 0.807783 0.348480 Li\n0.251277 0.601221 0.535565 Li\n0.022458 0.429774 0.882466 Li\n0.217977 0.875738 0.885030 V\n0.717977 0.124262 0.114970 V\n0.145752 0.633752 0.197717 O\n0.700732 0.774096 0.153095 O\n0.612891 0.151296 0.363888 O\n0.894975 0.185947 0.181612 O\n0.394975 0.814053 0.818388 O\n0.112891 0.848704 0.636112 O\n0.200732 0.225904 0.846905 O\n0.645752 0.366248 0.802283 O\n0.427525 0.562513 0.418206 F\n0.927525 0.437487 0.581794 F\n",
"nsites": 20,
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"elements": [
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"V",
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"density": 2.2420092726750727,
"density_atomic": 0.083497649451291,
"volume": 239.527700856623,
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"formula_full": "Li8 V2 O8 F2",
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{
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