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{
"id": "mp-23029",
"created_at": "2022-09-04T14:46:00.679665Z",
"structure_string": "Cs6 Sb4 I18\n1.0\n4.286206 -7.423926 0.000000\n4.286206 7.423926 0.000000\n0.000000 0.000000 21.730893\nCs Sb I\n6 4 18\ndirect\n0.666667 0.333333 0.077161 Cs\n0.333333 0.666667 0.577161 Cs\n0.333333 0.666667 0.922839 Cs\n0.666667 0.333333 0.422839 Cs\n0.000000 0.000000 0.250000 Cs\n0.000000 0.000000 0.750000 Cs\n0.666667 0.333333 0.843070 Sb\n0.666667 0.333333 0.656930 Sb\n0.333333 0.666667 0.156930 Sb\n0.333333 0.666667 0.343070 Sb\n0.167838 0.832162 0.083742 I\n0.832162 0.664325 0.916258 I\n0.832162 0.167838 0.916258 I\n0.832162 0.664325 0.583742 I\n0.335675 0.167838 0.916258 I\n0.664325 0.832162 0.416258 I\n0.167838 0.335675 0.416258 I\n0.167838 0.832162 0.416258 I\n0.501501 0.003002 0.250000 I\n0.498499 0.501501 0.750000 I\n0.003002 0.501501 0.750000 I\n0.996998 0.498499 0.250000 I\n0.501501 0.498499 0.250000 I\n0.498499 0.996998 0.750000 I\n0.335675 0.167838 0.583742 I\n0.832162 0.167838 0.583742 I\n0.167838 0.335675 0.083742 I\n0.664325 0.832162 0.083742 I\n",
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"formula_full": "Cs6 Sb4 I18",
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{
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"created_at": "2022-09-04T14:46:00.683624Z",
"structure_string": "Li4 H24 C6 S2 N12 O14\n1.0\n4.708194 8.673987 0.000000\n-4.708194 8.673987 0.000000\n0.000000 3.040712 7.523386\nLi H C S N O\n4 24 6 2 12 14\ndirect\n0.243283 0.619288 0.661682 Li\n0.380712 0.756717 0.838318 Li\n0.756717 0.380712 0.338318 Li\n0.619288 0.243283 0.161682 Li\n0.759763 0.644563 0.595879 H\n0.355437 0.240237 0.904121 H\n0.240237 0.355437 0.404121 H\n0.644563 0.759763 0.095879 H\n0.887173 0.736088 0.498714 H\n0.263912 0.112827 0.001286 H\n0.112827 0.263912 0.501286 H\n0.736088 0.887173 0.998714 H\n0.768427 0.494798 0.885469 H\n0.505202 0.231573 0.614531 H\n0.231573 0.505202 0.114531 H\n0.494798 0.768427 0.385469 H\n0.925363 0.443154 0.985846 H\n0.556846 0.074637 0.514154 H\n0.074637 0.556846 0.014154 H\n0.443154 0.925363 0.485846 H\n0.135118 0.076485 0.799191 H\n0.923515 0.864882 0.700809 H\n0.864882 0.923515 0.200809 H\n0.076485 0.135118 0.299191 H\n0.922255 0.187388 0.796959 H\n0.812612 0.077745 0.703041 H\n0.077745 0.812612 0.203041 H\n0.187388 0.922255 0.296959 H\n0.927882 0.585292 0.740591 C\n0.414708 0.072118 0.759409 C\n0.072118 0.414708 0.259409 C\n0.585292 0.927882 0.240591 C\n0.049232 0.950768 0.750000 C\n0.950768 0.049232 0.250000 C\n0.586091 0.413909 0.750000 S\n0.413909 0.586091 0.250000 S\n0.847982 0.665952 0.602177 N\n0.334048 0.152018 0.897823 N\n0.152018 0.334048 0.397823 N\n0.665952 0.847982 0.102177 N\n0.879352 0.485410 0.872827 N\n0.514590 0.120648 0.627173 N\n0.120648 0.514590 0.127173 N\n0.485410 0.879352 0.372827 N\n0.036633 0.089373 0.768063 N\n0.910627 0.963367 0.731937 N\n0.963367 0.910627 0.231937 N\n0.089373 0.036633 0.268063 N\n0.690089 0.331735 0.594317 O\n0.668265 0.309911 0.905683 O\n0.309911 0.668265 0.405683 O\n0.331735 0.690089 0.094317 O\n0.419328 0.430466 0.787431 O\n0.569534 0.580672 0.712569 O\n0.580672 0.569534 0.212569 O\n0.430466 0.419328 0.287431 O\n0.043814 0.602828 0.748415 O\n0.397172 0.956186 0.751585 O\n0.956186 0.397172 0.251585 O\n0.602828 0.043814 0.248415 O\n0.184091 0.815909 0.750000 O\n0.815909 0.184091 0.250000 O\n",
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"elements": [
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],
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"volume": 614.4923162295062,
"volume_molar": 5.968643910116965,
"formula_full": "Li4 H24 C6 S2 N12 O14",
"formula_reduced": "Li2H12C3SN6O7",
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"energy": -388.54710621,
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"spacegroup": 15
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{
"id": "mp-768419",
"created_at": "2022-09-04T14:46:00.689091Z",
"structure_string": "La2 Cl6 O24\n1.0\n4.778026 -8.275784 0.000000\n4.778026 8.275784 0.000000\n0.000000 0.000000 5.962922\nLa Cl O\n2 6 24\ndirect\n0.333333 0.666667 0.750000 La\n0.666667 0.333333 0.250000 La\n0.091588 0.710050 0.250000 Cl\n0.289950 0.381537 0.250000 Cl\n0.618463 0.908412 0.250000 Cl\n0.381537 0.091588 0.750000 Cl\n0.710050 0.618463 0.750000 Cl\n0.908412 0.289950 0.750000 Cl\n0.019452 0.808759 0.250000 O\n0.029116 0.463745 0.750000 O\n0.194961 0.743272 0.051195 O\n0.194961 0.743272 0.448805 O\n0.434629 0.970884 0.750000 O\n0.256728 0.451689 0.448805 O\n0.256728 0.451689 0.051195 O\n0.191241 0.210693 0.250000 O\n0.548311 0.805039 0.051195 O\n0.548311 0.805039 0.448805 O\n0.210693 0.019452 0.750000 O\n0.463745 0.434629 0.250000 O\n0.536255 0.565371 0.750000 O\n0.789307 0.980548 0.250000 O\n0.451689 0.194961 0.551195 O\n0.451689 0.194961 0.948805 O\n0.808759 0.789307 0.750000 O\n0.743272 0.548311 0.948805 O\n0.743272 0.548311 0.551195 O\n0.565371 0.029116 0.250000 O\n0.805039 0.256728 0.948805 O\n0.805039 0.256728 0.551195 O\n0.970884 0.536255 0.250000 O\n0.980548 0.191241 0.750000 O\n",
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"elements": [
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"density": 3.0794230225835286,
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"volume": 471.5706635074164,
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"formula_full": "La2 Cl6 O24",
"formula_reduced": "La(ClO4)3",
"formula_anonymous": "AB3C12",
"energy": -172.11325841,
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},
{
"id": "mp-1224899",
"created_at": "2022-09-04T14:46:00.690290Z",
"structure_string": "Fe1 Re1 Pb2 O6\n1.0\n-2.845824 2.845824 4.016079\n2.845824 -2.845824 4.016079\n2.845824 2.845824 -4.016079\nFe Re Pb O\n1 1 2 6\ndirect\n0.507158 0.507158 0.000000 Fe\n0.004470 0.004470 0.000000 Re\n0.769289 0.269289 0.500000 Pb\n0.269289 0.769289 0.500000 Pb\n0.243652 0.754339 0.000000 O\n0.754339 0.243652 0.000000 O\n0.243652 0.243652 0.489313 O\n0.754339 0.754339 0.510687 O\n0.758560 0.758560 0.000000 O\n0.247252 0.247252 0.000000 O\n",
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"formula_full": "Fe1 Re1 Pb2 O6",
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{
"id": "mp-569050",
"created_at": "2022-09-04T14:46:01.039349Z",
"structure_string": "Na2 W12 N2 Cl36\n1.0\n4.601201 -7.969513 0.000000\n4.601201 7.969513 0.000000\n0.000000 0.000000 18.311233\nNa W N Cl\n2 12 2 36\ndirect\n0.000000 0.000000 0.500000 Na\n0.000000 0.000000 0.000000 Na\n0.182449 0.487224 0.834653 W\n0.695225 0.182449 0.334653 W\n0.304775 0.817551 0.665347 W\n0.512776 0.695225 0.834653 W\n0.817551 0.512776 0.334653 W\n0.487224 0.304775 0.165347 W\n0.512776 0.695225 0.665347 W\n0.817551 0.512776 0.165347 W\n0.487224 0.304775 0.334653 W\n0.182449 0.487224 0.665347 W\n0.304775 0.817551 0.834653 W\n0.695225 0.182449 0.165347 W\n0.333333 0.666667 0.750000 N\n0.666667 0.333333 0.250000 N\n0.763157 0.734219 0.602735 Cl\n0.519831 0.950963 0.250000 Cl\n0.950963 0.431132 0.750000 Cl\n0.028938 0.763157 0.397265 Cl\n0.971062 0.236843 0.897265 Cl\n0.763157 0.734219 0.897265 Cl\n0.431132 0.480169 0.250000 Cl\n0.367740 0.482168 0.925808 Cl\n0.482168 0.114428 0.425808 Cl\n0.885572 0.367740 0.425808 Cl\n0.568868 0.519831 0.750000 Cl\n0.194964 0.286008 0.750000 Cl\n0.265781 0.028938 0.897265 Cl\n0.028938 0.763157 0.102735 Cl\n0.236843 0.265781 0.102735 Cl\n0.632260 0.517832 0.425808 Cl\n0.114428 0.632260 0.925808 Cl\n0.734219 0.971062 0.102735 Cl\n0.734219 0.971062 0.397265 Cl\n0.805036 0.713992 0.250000 Cl\n0.971062 0.236843 0.602735 Cl\n0.517832 0.885572 0.574192 Cl\n0.236843 0.265781 0.397265 Cl\n0.480169 0.049037 0.750000 Cl\n0.265781 0.028938 0.602735 Cl\n0.114428 0.632260 0.574192 Cl\n0.482168 0.114428 0.074192 Cl\n0.908956 0.194964 0.250000 Cl\n0.632260 0.517832 0.074192 Cl\n0.367740 0.482168 0.574192 Cl\n0.091044 0.805036 0.750000 Cl\n0.049037 0.568868 0.250000 Cl\n0.286008 0.091044 0.250000 Cl\n0.885572 0.367740 0.074192 Cl\n0.517832 0.885572 0.925808 Cl\n0.713992 0.908956 0.750000 Cl\n",
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{
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"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",
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"formula_full": "Sr4 Li1 Mn2 Ga2 O10",
"formula_reduced": "Sr4LiMn2(GaO5)2",
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{
"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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"formula_full": "Ce2 In8 Ni2",
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{
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{
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{
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}