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{
"id": "mp-756620",
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"structure_string": "Li4 Ni4 B4 O12\n1.0\n4.375509 2.644548 0.000000\n-4.375509 2.644548 0.000000\n0.000000 0.274047 10.000461\nLi Ni B O\n4 4 4 12\ndirect\n0.648970 0.663332 0.833804 Li\n0.663332 0.648970 0.333804 Li\n0.345499 0.337281 0.584688 Li\n0.337281 0.345499 0.084688 Li\n0.979683 0.320065 0.369875 Ni\n0.670430 0.016965 0.118814 Ni\n0.320065 0.979683 0.869875 Ni\n0.016965 0.670430 0.618814 Ni\n0.999006 0.333677 0.873212 B\n0.660507 0.000763 0.624027 B\n0.333677 0.999006 0.373212 B\n0.000763 0.660507 0.124027 B\n0.026854 0.408777 0.162112 O\n0.911436 0.250331 0.577560 O\n0.742583 0.077321 0.910435 O\n0.581476 0.977977 0.327157 O\n0.730098 0.655406 0.134092 O\n0.655406 0.730098 0.634092 O\n0.346089 0.272344 0.385374 O\n0.272344 0.346089 0.885374 O\n0.408777 0.026854 0.662112 O\n0.250331 0.911436 0.077560 O\n0.077321 0.742583 0.410435 O\n0.977977 0.581476 0.827157 O\n",
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{
"id": "mp-720266",
"created_at": "2022-09-04T14:39:49.797114Z",
"structure_string": "Re8 H24 Pb4 C4 N8 O40\n1.0\n7.474252 0.000000 0.000000\n0.000000 10.530801 0.000000\n0.000000 2.640365 14.467084\nRe H Pb C N O\n8 24 4 4 8 40\ndirect\n0.846343 0.456123 0.349335 Re\n0.346343 0.543877 0.150665 Re\n0.153657 0.543877 0.650665 Re\n0.653657 0.456123 0.849335 Re\n0.746617 0.015140 0.413325 Re\n0.246617 0.984860 0.086675 Re\n0.253383 0.984860 0.586675 Re\n0.753383 0.015140 0.913325 Re\n0.605847 0.162750 0.731597 H\n0.105847 0.837250 0.768403 H\n0.394153 0.837250 0.268403 H\n0.894153 0.162750 0.231597 H\n0.439242 0.262375 0.674086 H\n0.939242 0.737625 0.825914 H\n0.560758 0.737625 0.325914 H\n0.060758 0.262375 0.174086 H\n0.898025 0.186818 0.683976 H\n0.398025 0.813182 0.816024 H\n0.101975 0.813182 0.316024 H\n0.601975 0.186818 0.183976 H\n0.957888 0.298803 0.585916 H\n0.457888 0.701197 0.914084 H\n0.042112 0.701197 0.414084 H\n0.542112 0.298803 0.085916 H\n0.813634 0.848185 0.650470 H\n0.313634 0.151815 0.849530 H\n0.186366 0.151815 0.349530 H\n0.686366 0.848185 0.150470 H\n0.608946 0.856011 0.676511 H\n0.108946 0.143989 0.823489 H\n0.391054 0.143989 0.323489 H\n0.891054 0.856011 0.176511 H\n0.627410 0.642011 0.559634 Pb\n0.127410 0.357989 0.940366 Pb\n0.372590 0.357989 0.440366 Pb\n0.872590 0.642011 0.059634 Pb\n0.691416 0.297423 0.620147 C\n0.191416 0.702577 0.879853 C\n0.308584 0.702577 0.379853 C\n0.808584 0.297423 0.120147 C\n0.569845 0.236006 0.679888 N\n0.069845 0.763994 0.820112 N\n0.430155 0.763994 0.320112 N\n0.930155 0.236006 0.179888 N\n0.863721 0.261713 0.632958 N\n0.363721 0.738287 0.867042 N\n0.136279 0.738287 0.367042 N\n0.636279 0.261713 0.132958 N\n0.754961 0.586082 0.393313 O\n0.254961 0.413918 0.106687 O\n0.245039 0.413918 0.606687 O\n0.745039 0.586082 0.893313 O\n0.688974 0.331222 0.355442 O\n0.188974 0.668778 0.144558 O\n0.311026 0.668778 0.644558 O\n0.811026 0.331222 0.855442 O\n0.038271 0.397558 0.412714 O\n0.538271 0.602442 0.087286 O\n0.961729 0.602442 0.587286 O\n0.461729 0.397558 0.912714 O\n0.902425 0.509085 0.233411 O\n0.402425 0.490915 0.266589 O\n0.097575 0.490915 0.766589 O\n0.597575 0.509085 0.733411 O\n0.755550 0.846464 0.451468 O\n0.255550 0.153536 0.048532 O\n0.244450 0.153536 0.548532 O\n0.744450 0.846464 0.951468 O\n0.614593 0.050226 0.312255 O\n0.114593 0.949774 0.187745 O\n0.385407 0.949774 0.687745 O\n0.885407 0.050226 0.812255 O\n0.655154 0.089185 0.499294 O\n0.155154 0.910815 0.000706 O\n0.344846 0.910815 0.500706 O\n0.844846 0.089185 0.999294 O\n0.964587 0.072342 0.386502 O\n0.464587 0.927658 0.113498 O\n0.035413 0.927658 0.613498 O\n0.535413 0.072342 0.886502 O\n0.644904 0.388676 0.553679 O\n0.144904 0.611324 0.946321 O\n0.355096 0.611324 0.446321 O\n0.855096 0.388676 0.053679 O\n0.709070 0.795487 0.674886 O\n0.209070 0.204513 0.825114 O\n0.290930 0.204513 0.325114 O\n0.790930 0.795487 0.174886 O\n",
"nsites": 88,
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"elements": [
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"N",
"O"
],
"chemical_system": "C-H-N-O-Pb-Re",
"density": 4.5829434421384105,
"density_atomic": 0.07728096327018817,
"volume": 1138.7021625537475,
"volume_molar": 7.792528075698942,
"formula_full": "Re8 H24 Pb4 C4 N8 O40",
"formula_reduced": "Re2H6PbC(NO5)2",
"formula_anonymous": "ABC2D2E6F10",
"energy": -627.93477337,
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"updated_at": "2021-11-28T01:34:36.369000Z",
"spacegroup": 14
},
{
"id": "mp-29108",
"created_at": "2022-09-04T14:48:20.686712Z",
"structure_string": "Mn2 As4 F24\n1.0\n-3.839655 3.839655 7.802984\n3.839655 -3.839655 7.802984\n3.839655 3.839655 -7.802984\nMn As F\n2 4 24\ndirect\n0.750000 0.250000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.778948 0.778948 0.000000 As\n0.221052 0.221052 0.000000 As\n0.971052 0.471052 0.500000 As\n0.528948 0.028948 0.500000 As\n0.865980 0.741019 0.198564 F\n0.542454 0.667416 0.801436 F\n0.417416 0.792454 0.301436 F\n0.332584 0.134020 0.875039 F\n0.258981 0.457546 0.124961 F\n0.207546 0.508981 0.624961 F\n0.648342 0.266575 0.685805 F\n0.733425 0.419230 0.381767 F\n0.037464 0.351658 0.618233 F\n0.101658 0.287464 0.118233 F\n0.169230 0.983425 0.881767 F\n0.580770 0.962536 0.314195 F\n0.712536 0.830770 0.814195 F\n0.016575 0.898342 0.185805 F\n0.300845 0.085153 0.322688 F\n0.914847 0.237535 0.215692 F\n0.021843 0.699155 0.784308 F\n0.449155 0.271843 0.284308 F\n0.987535 0.164847 0.715692 F\n0.762465 0.978157 0.677312 F\n0.728157 0.012465 0.177312 F\n0.835153 0.550845 0.822688 F\n0.491019 0.115980 0.698564 F\n0.884020 0.582584 0.375039 F\n",
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"elements": [
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"density": 3.1233681717597763,
"density_atomic": 0.06519527762586794,
"volume": 460.1560280509751,
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"formula_full": "Mn2 As4 F24",
"formula_reduced": "MnAs2F12",
"formula_anonymous": "AB2C12",
"energy": -159.29893678000002,
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"spacegroup": 122
},
{
"id": "mp-1220995",
"created_at": "2022-09-04T14:45:14.815657Z",
"structure_string": "Na2 Nd2 Ti2 Nb2 O12 F2\n1.0\n-3.613599 3.799198 5.171183\n3.613599 -3.799198 5.171183\n3.613599 3.799198 -5.171183\nNa Nd Ti Nb O F\n2 2 2 2 12 2\ndirect\n0.500000 0.000000 0.000000 Na\n0.500000 0.500000 0.500000 Na\n0.500000 0.000000 0.500000 Nd\n0.000000 0.000000 0.000000 Nd\n0.000000 0.500000 0.000000 Ti\n0.000000 0.000000 0.500000 Ti\n0.000000 0.500000 0.500000 Nb\n0.500000 0.500000 0.000000 Nb\n0.921322 0.171322 0.750000 O\n0.316529 0.566529 0.750000 O\n0.936735 0.582520 0.765306 O\n0.317214 0.171429 0.734694 O\n0.936735 0.171429 0.354216 O\n0.317214 0.582520 0.145784 O\n0.078678 0.828678 0.250000 O\n0.683471 0.433471 0.250000 O\n0.063265 0.417480 0.234694 O\n0.682787 0.828571 0.265306 O\n0.063265 0.828571 0.645784 O\n0.682787 0.417480 0.854216 O\n0.622518 0.872518 0.750000 F\n0.377483 0.127483 0.250000 F\n",
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"density": 4.946951220620154,
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"formula_full": "Na2 Nd2 Ti2 Nb2 O12 F2",
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"spacegroup": 74
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{
"id": "mp-767521",
"created_at": "2022-09-04T14:47:14.436783Z",
"structure_string": "Na4 In2 P2 C2 O14\n1.0\n6.827753 0.000000 0.000000\n0.000000 5.273966 0.000000\n0.000000 0.069041 9.139247\nNa In P C O\n4 2 2 2 14\ndirect\n0.497662 0.232452 0.779075 Na\n0.002338 0.232452 0.779075 Na\n0.502338 0.767548 0.220925 Na\n0.997662 0.767548 0.220925 Na\n0.750000 0.773477 0.640440 In\n0.250000 0.226523 0.359560 In\n0.250000 0.712537 0.578572 P\n0.750000 0.287463 0.421428 P\n0.750000 0.730990 0.930267 C\n0.250000 0.269010 0.069733 C\n0.250000 0.297253 0.933299 O\n0.750000 0.953364 0.864392 O\n0.750000 0.533224 0.839831 O\n0.067104 0.801847 0.663145 O\n0.432896 0.801847 0.663145 O\n0.750000 0.179002 0.581285 O\n0.250000 0.413990 0.567662 O\n0.750000 0.586010 0.432338 O\n0.250000 0.820998 0.418715 O\n0.567104 0.198153 0.336855 O\n0.932896 0.198153 0.336855 O\n0.250000 0.466776 0.160169 O\n0.250000 0.046636 0.135608 O\n0.750000 0.702747 0.066701 O\n",
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"formula_full": "Na4 In2 P2 C2 O14",
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{
"id": "mp-549767",
"created_at": "2022-09-04T14:39:28.412752Z",
"structure_string": "Sr2 Fe1 W1 O6\n1.0\n0.000000 4.017852 4.017852\n4.017852 0.000000 4.017852\n4.017852 4.017852 0.000000\nSr Fe W O\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Sr\n0.250000 0.250000 0.250000 Sr\n0.500000 0.500000 0.500000 Fe\n0.000000 0.000000 0.000000 W\n0.244836 0.755164 0.244836 O\n0.755164 0.244836 0.755164 O\n0.244836 0.244836 0.755164 O\n0.755164 0.755164 0.244836 O\n0.244836 0.755164 0.755164 O\n0.755164 0.244836 0.244836 O\n",
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"volume": 129.7214520323432,
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"formula_full": "Sr2 Fe1 W1 O6",
"formula_reduced": "Sr2FeWO6",
"formula_anonymous": "ABC2D6",
"energy": -79.08859460000001,
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{
"id": "mp-29831",
"created_at": "2022-09-04T14:47:13.767563Z",
"structure_string": "Ta6 Cl30\n1.0\n9.427028 9.899092 0.000000\n-9.427028 9.899092 0.000000\n0.000000 0.205685 6.462205\nTa Cl\n6 30\ndirect\n0.772974 0.560902 0.524086 Ta\n0.439098 0.227026 0.475914 Ta\n0.227026 0.439098 0.475914 Ta\n0.560902 0.772974 0.524086 Ta\n0.106047 0.893953 0.000000 Ta\n0.893953 0.106047 0.000000 Ta\n0.666655 0.476801 0.741140 Cl\n0.523199 0.333345 0.258860 Cl\n0.333345 0.523199 0.258860 Cl\n0.476801 0.666655 0.741140 Cl\n0.797139 0.433004 0.306174 Cl\n0.566996 0.202861 0.693826 Cl\n0.951509 0.951509 0.205438 Cl\n0.048491 0.048491 0.794562 Cl\n0.764826 0.128967 0.225331 Cl\n0.871033 0.235174 0.774669 Cl\n0.235174 0.871033 0.774669 Cl\n0.128967 0.764826 0.225331 Cl\n0.811099 0.000754 0.796773 Cl\n0.999246 0.188901 0.203227 Cl\n0.188901 0.999246 0.203227 Cl\n0.000754 0.811099 0.796773 Cl\n0.714308 0.714308 0.722479 Cl\n0.285692 0.285692 0.277521 Cl\n0.537151 0.900792 0.742269 Cl\n0.099208 0.462849 0.257731 Cl\n0.462849 0.099208 0.257731 Cl\n0.900792 0.537151 0.742269 Cl\n0.667326 0.856882 0.307008 Cl\n0.143118 0.332674 0.692992 Cl\n0.332674 0.143118 0.692992 Cl\n0.856882 0.667326 0.307008 Cl\n0.619498 0.619498 0.325772 Cl\n0.380502 0.380502 0.674228 Cl\n0.433004 0.797139 0.306174 Cl\n0.202861 0.566996 0.693826 Cl\n",
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"formula_full": "Ta6 Cl30",
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{
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}