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{
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{
"id": "mp-1194532",
"created_at": "2022-09-04T14:45:53.418814Z",
"structure_string": "Cd4 Ni12 Te6 Pb2 O36\n1.0\n4.745627 -8.219668 0.000000\n4.745627 8.219668 0.000000\n0.000000 0.000000 9.034251\nCd Ni Te Pb O\n4 12 6 2 36\ndirect\n0.333333 0.666667 0.435348 Cd\n0.666667 0.333333 0.935348 Cd\n0.666667 0.333333 0.564652 Cd\n0.333333 0.666667 0.064652 Cd\n0.357391 0.006958 0.588126 Ni\n0.649568 0.642609 0.588126 Ni\n0.993042 0.350432 0.588126 Ni\n0.642609 0.993042 0.088126 Ni\n0.350432 0.357391 0.088126 Ni\n0.006958 0.649568 0.088126 Ni\n0.642609 0.993042 0.411874 Ni\n0.350432 0.357391 0.411874 Ni\n0.006958 0.649568 0.411874 Ni\n0.357391 0.006958 0.911874 Ni\n0.649568 0.642609 0.911874 Ni\n0.993042 0.350432 0.911874 Ni\n0.664364 0.641492 0.250000 Te\n0.977128 0.335636 0.250000 Te\n0.358508 0.022872 0.250000 Te\n0.335636 0.358508 0.750000 Te\n0.022872 0.664364 0.750000 Te\n0.641492 0.977128 0.750000 Te\n0.000000 0.000000 0.500000 Pb\n0.000000 0.000000 0.000000 Pb\n0.202383 0.898236 0.408089 O\n0.695853 0.797617 0.408089 O\n0.101764 0.304147 0.408089 O\n0.797617 0.101764 0.908089 O\n0.304147 0.202383 0.908089 O\n0.898236 0.695853 0.908089 O\n0.797617 0.101764 0.591911 O\n0.304147 0.202383 0.591911 O\n0.898236 0.695853 0.591911 O\n0.202383 0.898236 0.091911 O\n0.695853 0.797617 0.091911 O\n0.101764 0.304147 0.091911 O\n0.483513 0.876998 0.588871 O\n0.393485 0.516487 0.588871 O\n0.123002 0.606515 0.588871 O\n0.516487 0.123002 0.088871 O\n0.606515 0.483513 0.088871 O\n0.876998 0.393485 0.088871 O\n0.516487 0.123002 0.411129 O\n0.606515 0.483513 0.411129 O\n0.876998 0.393485 0.411129 O\n0.483513 0.876998 0.911129 O\n0.393485 0.516487 0.911129 O\n0.123002 0.606515 0.911129 O\n0.127443 0.580226 0.250000 O\n0.452783 0.872557 0.250000 O\n0.419774 0.547217 0.250000 O\n0.872557 0.419774 0.750000 O\n0.547217 0.127443 0.750000 O\n0.580226 0.452783 0.750000 O\n0.893198 0.707596 0.250000 O\n0.814398 0.106802 0.250000 O\n0.292404 0.185602 0.250000 O\n0.106802 0.292404 0.750000 O\n0.185602 0.893198 0.750000 O\n0.707596 0.814398 0.750000 O\n",
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"formula_full": "Cd4 Ni12 Te6 Pb2 O36",
"formula_reduced": "Cd2Ni6Te3PbO18",
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"updated_at": "2021-11-28T01:37:11.680000Z",
"spacegroup": 176
},
{
"id": "mp-1233002",
"created_at": "2022-09-04T14:45:57.150612Z",
"structure_string": "Sr4 Li1 Mn2 Ga2 O10\n1.0\n0.000126 -0.043293 5.716794\n0.000198 5.729961 -0.045892\n-8.109203 2.843044 2.835237\nSr Li Mn Ga O\n4 1 2 2 10\ndirect\n0.088772 0.620199 0.791420 Sr\n0.911228 0.379801 0.208580 Sr\n0.619764 0.088349 0.791423 Sr\n0.380236 0.911651 0.208577 Sr\n0.000000 0.000000 0.500000 Li\n0.500000 0.500000 0.000000 Mn\n0.000000 0.000000 0.000000 Mn\n0.673507 0.675252 0.500119 Ga\n0.326493 0.324748 0.499881 Ga\n0.262099 0.262106 0.975252 O\n0.249271 0.749814 0.000924 O\n0.750729 0.250186 0.999076 O\n0.737901 0.737894 0.024748 O\n0.711467 0.714755 0.686375 O\n0.288533 0.285245 0.313625 O\n0.102182 0.098978 0.686124 O\n0.897818 0.901022 0.313876 O\n0.334146 0.662960 0.500006 O\n0.665854 0.337040 0.499994 O\n",
"nsites": 19,
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"volume": 265.62241116243354,
"volume_molar": 8.419029205425106,
"formula_full": "Sr4 Li1 Mn2 Ga2 O10",
"formula_reduced": "Sr4LiMn2(GaO5)2",
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"spacegroup": 69
},
{
"id": "mp-1102039",
"created_at": "2022-09-04T14:45:58.518846Z",
"structure_string": "Ce2 In8 Ni2\n1.0\n2.255514 -8.426990 0.000000\n2.255514 8.426990 0.000000\n0.000000 0.000000 7.192540\nCe In Ni\n2 8 2\ndirect\n0.882814 0.117186 0.750000 Ce\n0.117186 0.882814 0.250000 Ce\n0.500000 0.500000 0.000000 In\n0.500000 0.500000 0.500000 In\n0.073867 0.926133 0.750000 In\n0.926133 0.073867 0.250000 In\n0.688004 0.311996 0.953965 In\n0.311996 0.688004 0.046035 In\n0.688004 0.311996 0.546035 In\n0.311996 0.688004 0.453965 In\n0.225365 0.774635 0.750000 Ni\n0.774635 0.225365 0.250000 Ni\n",
"nsites": 12,
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"elements": [
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],
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"density_atomic": 0.04388852232359428,
"volume": 273.4200051558549,
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"formula_full": "Ce2 In8 Ni2",
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},
{
"id": "mp-772996",
"created_at": "2022-09-04T14:46:00.100091Z",
"structure_string": "Li9 Fe23 O32\n1.0\n6.079072 6.074616 0.000000\n-6.079072 6.074616 0.000000\n0.000000 0.009722 8.554863\nLi Fe O\n9 23 32\ndirect\n0.371878 0.628122 0.500000 Li\n0.622272 0.872462 0.501571 Li\n0.128388 0.871612 0.500000 Li\n0.127538 0.377728 0.498429 Li\n0.876563 0.379449 0.250602 Li\n0.875327 0.622512 0.002518 Li\n0.377488 0.124673 0.997482 Li\n0.374359 0.625641 0.000000 Li\n0.620551 0.123437 0.749398 Li\n0.876806 0.123194 0.500000 Fe\n0.879223 0.627690 0.498400 Fe\n0.372310 0.120777 0.501600 Fe\n0.622573 0.377427 0.500000 Fe\n0.871965 0.870548 0.252470 Fe\n0.621187 0.123676 0.251633 Fe\n0.378975 0.873951 0.261433 Fe\n0.372235 0.378348 0.252791 Fe\n0.627983 0.622096 0.250587 Fe\n0.124480 0.134530 0.253968 Fe\n0.122683 0.617190 0.258739 Fe\n0.873382 0.126618 0.000000 Fe\n0.618458 0.870812 0.999157 Fe\n0.620156 0.379844 0.000000 Fe\n0.132379 0.867621 0.000000 Fe\n0.129188 0.381542 0.000843 Fe\n0.865470 0.875520 0.746032 Fe\n0.621652 0.627765 0.747209 Fe\n0.382810 0.877317 0.741261 Fe\n0.377904 0.372017 0.749413 Fe\n0.876324 0.378813 0.748367 Fe\n0.129452 0.128035 0.747530 Fe\n0.126049 0.621025 0.738567 Fe\n0.633455 0.136807 0.496642 O\n0.628126 0.611361 0.505571 O\n0.115866 0.126438 0.505517 O\n0.125590 0.624765 0.497393 O\n0.873562 0.884134 0.494483 O\n0.863193 0.366545 0.503358 O\n0.375235 0.874410 0.502607 O\n0.388639 0.371874 0.494429 O\n0.876823 0.126365 0.249926 O\n0.612653 0.871814 0.249528 O\n0.627557 0.376313 0.245200 O\n0.134912 0.870897 0.241344 O\n0.121878 0.381548 0.250261 O\n0.882285 0.623358 0.247953 O\n0.371524 0.110988 0.248890 O\n0.367865 0.637510 0.250796 O\n0.884135 0.885580 0.004630 O\n0.636114 0.130206 0.003046 O\n0.626107 0.618815 0.993689 O\n0.366187 0.876317 0.996182 O\n0.869794 0.363886 0.996954 O\n0.381185 0.373893 0.006311 O\n0.114420 0.115865 0.995370 O\n0.123683 0.633813 0.003818 O\n0.873635 0.123177 0.750074 O\n0.889012 0.628476 0.751110 O\n0.618452 0.878122 0.749739 O\n0.376642 0.117715 0.752047 O\n0.362490 0.632135 0.749204 O\n0.623687 0.372443 0.754800 O\n0.129103 0.865088 0.758656 O\n0.128186 0.387347 0.750472 O\n",
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"elements": [
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],
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"density": 4.885425581286564,
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"volume": 631.8284414223007,
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"formula_full": "Li9 Fe23 O32",
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"formula_anonymous": "A9B23C32",
"energy": -479.55046208,
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"updated_at": "2021-11-28T01:37:17.085000Z",
"spacegroup": 5
},
{
"id": "mp-1207518",
"created_at": "2022-09-04T14:45:54.838826Z",
"structure_string": "Yb4 Rh4 O12\n1.0\n5.270237 0.000000 0.000000\n0.000000 5.646091 0.000000\n0.000000 0.000000 7.607582\nYb Rh O\n4 4 12\ndirect\n0.022195 0.427398 0.250000 Yb\n0.977805 0.572602 0.750000 Yb\n0.522195 0.072602 0.750000 Yb\n0.477805 0.927398 0.250000 Yb\n0.000000 0.000000 0.000000 Rh\n0.500000 0.500000 0.000000 Rh\n0.000000 0.000000 0.500000 Rh\n0.500000 0.500000 0.500000 Rh\n0.313135 0.194621 0.056009 O\n0.686865 0.805379 0.943991 O\n0.813135 0.305379 0.943991 O\n0.686865 0.805379 0.556009 O\n0.186865 0.694621 0.056009 O\n0.313135 0.194621 0.443991 O\n0.186865 0.694621 0.443991 O\n0.813135 0.305379 0.556009 O\n0.613186 0.539769 0.250000 O\n0.386814 0.460231 0.750000 O\n0.113186 0.960231 0.750000 O\n0.886814 0.039769 0.250000 O\n",
"nsites": 20,
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"elements": [
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"formula_full": "Yb4 Rh4 O12",
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"spacegroup": 62
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{
"id": "mp-1292002",
"created_at": "2022-09-04T14:46:00.365287Z",
"structure_string": "Co4 H8 O8\n1.0\n-1.601880 2.792805 0.014471\n-4.804978 -2.786861 -0.010296\n1.577997 2.833965 9.508780\nCo H O\n4 8 8\ndirect\n0.189159 0.750262 0.499781 Co\n0.939418 0.000461 0.000255 Co\n0.689487 0.250026 0.500192 Co\n0.439624 0.499709 0.999824 Co\n0.291288 0.313474 0.288222 H\n0.032527 0.564385 0.787884 H\n0.798262 0.817586 0.287441 H\n0.535642 0.061754 0.788115 H\n0.834670 0.437707 0.212028 H\n0.569224 0.683834 0.712389 H\n0.335114 0.935159 0.212078 H\n0.078856 0.184891 0.711893 H\n0.241650 0.365080 0.390735 O\n0.991292 0.614019 0.890276 O\n0.750563 0.864952 0.389891 O\n0.489931 0.113646 0.890535 O\n0.886170 0.386266 0.109559 O\n0.626934 0.635864 0.609900 O\n0.388330 0.886123 0.109602 O\n0.136067 0.134800 0.609400 O\n",
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{
"id": "mp-559626",
"created_at": "2022-09-04T14:46:00.379479Z",
"structure_string": "Fe4 Sb8 O16\n1.0\n8.802554 0.000000 0.000000\n0.000000 5.878092 0.000000\n0.000000 0.258840 8.757097\nFe Sb O\n4 8 16\ndirect\n0.999489 0.227033 0.502627 Fe\n0.499489 0.772967 0.997373 Fe\n0.500511 0.227033 0.002627 Fe\n0.000511 0.772967 0.497373 Fe\n0.327885 0.982704 0.334551 Sb\n0.827885 0.017296 0.165449 Sb\n0.831585 0.512050 0.819293 Sb\n0.331585 0.487950 0.680707 Sb\n0.172115 0.982704 0.834551 Sb\n0.668415 0.512050 0.319293 Sb\n0.672115 0.017296 0.665449 Sb\n0.168415 0.487950 0.180707 Sb\n0.359887 0.503087 0.902514 O\n0.684148 0.244366 0.833165 O\n0.104780 0.012658 0.348017 O\n0.160956 0.254019 0.688772 O\n0.140113 0.503087 0.402514 O\n0.895220 0.987342 0.651983 O\n0.815852 0.244366 0.333165 O\n0.660956 0.745981 0.811228 O\n0.339044 0.254019 0.188772 O\n0.604780 0.987342 0.151983 O\n0.839044 0.745981 0.311228 O\n0.395220 0.012658 0.848017 O\n0.640113 0.496913 0.097486 O\n0.315852 0.755634 0.166835 O\n0.859887 0.496913 0.597486 O\n0.184148 0.755634 0.666835 O\n",
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{
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"structure_string": "K2 Mn1 Tl1 F6\n1.0\n6.430991 0.000000 0.000000\n3.215496 5.569401 0.000000\n3.215496 1.856467 5.250882\nK Mn Tl F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 K\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Tl\n0.216143 0.783857 0.216143 F\n0.783857 0.783857 0.216143 F\n0.783857 0.216143 0.783857 F\n0.783857 0.216143 0.216143 F\n0.216143 0.783857 0.783857 F\n0.216143 0.216143 0.783857 F\n",
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{
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{
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{
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{
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}