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{
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"results": [
{
"id": "mp-17256",
"created_at": "2022-09-04T14:40:04.527505Z",
"structure_string": "Rb4 Hf6 O2 F24\n1.0\n10.338531 -3.878907 0.000000\n10.338531 3.878907 0.000000\n8.883207 0.000000 6.558947\nRb Hf O F\n4 6 2 24\ndirect\n0.000000 0.000000 0.000000 Rb\n0.500000 0.500000 0.500000 Rb\n0.138590 0.138590 0.138590 Rb\n0.861410 0.861410 0.861410 Rb\n0.575271 0.575271 0.028083 Hf\n0.028083 0.575271 0.575271 Hf\n0.575271 0.028083 0.575271 Hf\n0.424729 0.971917 0.424729 Hf\n0.971917 0.424729 0.424729 Hf\n0.424729 0.424729 0.971917 Hf\n0.287067 0.287067 0.287067 O\n0.712933 0.712933 0.712933 O\n0.372463 0.707746 0.707746 F\n0.707746 0.372463 0.707746 F\n0.707746 0.707746 0.372463 F\n0.627537 0.292254 0.292254 F\n0.292254 0.627537 0.292254 F\n0.292254 0.292254 0.627537 F\n0.090457 0.598314 0.090457 F\n0.090457 0.090457 0.598314 F\n0.000000 0.352801 0.647199 F\n0.352801 0.647199 0.000000 F\n0.647199 0.000000 0.352801 F\n0.000000 0.647199 0.352801 F\n0.647199 0.352801 0.000000 F\n0.352801 0.000000 0.647199 F\n0.082978 0.646356 0.646356 F\n0.646356 0.646356 0.082978 F\n0.646356 0.082978 0.646356 F\n0.353644 0.917022 0.353644 F\n0.917022 0.353644 0.353644 F\n0.353644 0.353644 0.917022 F\n0.909543 0.401686 0.909543 F\n0.401686 0.909543 0.909543 F\n0.909543 0.909543 0.401686 F\n0.598314 0.090457 0.090457 F\n",
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"spacegroup": 166
},
{
"id": "mp-1198468",
"created_at": "2022-09-04T14:41:24.418585Z",
"structure_string": "Rb16 Hf4 S16 O68\n1.0\n9.825790 0.000000 0.000000\n0.000000 12.725745 0.000000\n0.000000 0.000000 15.254391\nRb Hf S O\n16 4 16 68\ndirect\n0.899456 0.238671 0.293068 Rb\n0.600544 0.761329 0.793068 Rb\n0.399456 0.261329 0.706932 Rb\n0.100544 0.738671 0.206932 Rb\n0.497071 0.970084 0.235344 Rb\n0.002929 0.029916 0.735344 Rb\n0.997071 0.529916 0.764656 Rb\n0.502929 0.470084 0.264656 Rb\n0.811135 0.483642 0.074326 Rb\n0.688865 0.516358 0.574326 Rb\n0.311135 0.016358 0.925674 Rb\n0.188865 0.983642 0.425674 Rb\n0.808390 0.952131 0.043569 Rb\n0.691610 0.047869 0.543569 Rb\n0.308390 0.547869 0.956431 Rb\n0.191610 0.452131 0.456431 Rb\n0.749027 0.743151 0.376333 Hf\n0.750973 0.256849 0.876333 Hf\n0.249027 0.756849 0.623667 Hf\n0.250973 0.243151 0.123667 Hf\n0.401810 0.727811 0.412765 S\n0.098190 0.272189 0.912765 S\n0.901810 0.772189 0.587235 S\n0.598190 0.227811 0.087235 S\n0.836274 0.952190 0.335376 S\n0.663726 0.047810 0.835376 S\n0.336274 0.547810 0.664624 S\n0.163726 0.452190 0.164624 S\n0.841035 0.532089 0.350577 S\n0.658965 0.467911 0.850577 S\n0.341035 0.967911 0.649423 S\n0.158965 0.032089 0.149423 S\n0.666163 0.721179 0.151376 S\n0.833837 0.278821 0.651376 S\n0.166163 0.778821 0.848624 S\n0.333837 0.221179 0.348624 S\n0.551525 0.747004 0.431942 O\n0.948475 0.252996 0.931942 O\n0.051525 0.752996 0.568058 O\n0.448475 0.247004 0.068058 O\n0.329342 0.756441 0.498316 O\n0.170658 0.243559 0.998316 O\n0.829342 0.743559 0.501684 O\n0.670658 0.256441 0.001684 O\n0.378015 0.617439 0.393641 O\n0.121985 0.382561 0.893641 O\n0.878015 0.882561 0.606359 O\n0.621985 0.117439 0.106359 O\n0.353761 0.800451 0.345066 O\n0.146239 0.199549 0.845066 O\n0.853761 0.699549 0.654934 O\n0.646239 0.300451 0.154934 O\n0.913939 0.847405 0.331443 O\n0.586061 0.152595 0.831443 O\n0.413939 0.652595 0.668557 O\n0.086061 0.347405 0.168557 O\n0.703713 0.912411 0.378236 O\n0.796287 0.087589 0.878236 O\n0.203713 0.587589 0.621764 O\n0.296287 0.412411 0.121764 O\n0.809339 0.994448 0.248135 O\n0.690661 0.005552 0.748135 O\n0.309339 0.505552 0.751865 O\n0.190661 0.494448 0.251865 O\n0.904508 0.027233 0.392974 O\n0.595492 0.972767 0.892974 O\n0.404508 0.472767 0.607026 O\n0.095492 0.527233 0.107026 O\n0.912850 0.637747 0.334996 O\n0.587150 0.362253 0.834996 O\n0.412850 0.862253 0.665004 O\n0.087150 0.137747 0.165004 O\n0.706057 0.574668 0.388699 O\n0.793943 0.425332 0.888699 O\n0.206057 0.925332 0.611301 O\n0.293943 0.074668 0.111301 O\n0.815446 0.476720 0.268422 O\n0.684554 0.523280 0.768422 O\n0.315446 0.023280 0.731578 O\n0.184554 0.976720 0.231578 O\n0.911869 0.468162 0.415109 O\n0.588131 0.531838 0.915109 O\n0.411869 0.031838 0.584891 O\n0.088131 0.968162 0.084891 O\n0.673190 0.739315 0.252404 O\n0.826810 0.260685 0.752404 O\n0.173190 0.760685 0.747596 O\n0.326810 0.239315 0.247596 O\n0.594096 0.622181 0.137451 O\n0.905904 0.377819 0.637451 O\n0.094096 0.877819 0.862549 O\n0.405904 0.122181 0.362549 O\n0.594212 0.812499 0.114512 O\n0.905788 0.187501 0.614512 O\n0.094212 0.687501 0.885488 O\n0.405788 0.312499 0.385488 O\n0.810353 0.716910 0.120761 O\n0.689647 0.283090 0.620761 O\n0.310353 0.783090 0.879239 O\n0.189647 0.216910 0.379239 O\n0.684756 0.266789 0.443825 O\n0.815244 0.733211 0.943825 O\n0.184756 0.233211 0.556175 O\n0.315244 0.766789 0.056175 O\n",
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"elements": [
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"S",
"O"
],
"chemical_system": "Hf-O-Rb-S",
"density": 3.205824030590984,
"density_atomic": 0.054524007733745335,
"volume": 1907.4166467706955,
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"formula_full": "Rb16 Hf4 S16 O68",
"formula_reduced": "Rb4HfS4O17",
"formula_anonymous": "AB4C4D17",
"energy": -686.21886177,
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"updated_at": "2021-11-28T01:35:24.841000Z",
"spacegroup": 19
},
{
"id": "mp-1113564",
"created_at": "2022-09-04T14:42:59.563921Z",
"structure_string": "Rb2 Hg1 As1 Br6\n1.0\n0.000000 5.627349 5.627349\n5.627349 0.000000 5.627349\n5.627349 5.627349 0.000000\nRb Hg As Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Hg\n0.000000 0.000000 0.000000 As\n0.761675 0.238325 0.238325 Br\n0.238325 0.238325 0.761675 Br\n0.238325 0.761675 0.761675 Br\n0.238325 0.761675 0.238325 Br\n0.761675 0.238325 0.761675 Br\n0.761675 0.761675 0.238325 Br\n",
"nsites": 10,
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"elements": [
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"As",
"Br"
],
"chemical_system": "As-Br-Hg-Rb",
"density": 4.313781326210396,
"density_atomic": 0.028058112579023943,
"volume": 356.4031604704563,
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"formula_full": "Rb2 Hg1 As1 Br6",
"formula_reduced": "Rb2HgAsBr6",
"formula_anonymous": "ABC2D6",
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"updated_at": "2021-11-28T01:36:04.109000Z",
"spacegroup": 225
},
{
"id": "mp-1113319",
"created_at": "2022-09-04T14:41:04.376516Z",
"structure_string": "Rb2 Hg1 As1 Cl6\n1.0\n0.000000 5.363964 5.363964\n5.363964 0.000000 5.363964\n5.363964 5.363964 0.000000\nRb Hg As Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Hg\n0.000000 0.000000 0.000000 As\n0.765805 0.234195 0.234195 Cl\n0.234195 0.234195 0.765805 Cl\n0.234195 0.765805 0.765805 Cl\n0.234195 0.765805 0.234195 Cl\n0.765805 0.234195 0.765805 Cl\n0.765805 0.765805 0.234195 Cl\n",
"nsites": 10,
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"elements": [
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"Cl"
],
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"volume": 308.66512227057444,
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"formula_full": "Rb2 Hg1 As1 Cl6",
"formula_reduced": "Rb2HgAsCl6",
"formula_anonymous": "ABC2D6",
"energy": -32.88893166,
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{
"id": "mp-1112408",
"created_at": "2022-09-04T14:42:57.582293Z",
"structure_string": "Rb2 Hg1 As1 F6\n1.0\n0.000000 4.711220 4.711220\n4.711220 0.000000 4.711220\n4.711220 4.711220 0.000000\nRb Hg As F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Rb\n0.750000 0.750000 0.750000 Rb\n0.500000 0.500000 0.500000 Hg\n0.000000 0.000000 0.000000 As\n0.211451 0.211451 0.788549 F\n0.211451 0.788549 0.788549 F\n0.788549 0.788549 0.211451 F\n0.211451 0.788549 0.211451 F\n0.788549 0.211451 0.788549 F\n0.788549 0.211451 0.211451 F\n",
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"formula_full": "Rb2 Hg1 As1 F6",
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},
{
"id": "mp-1113545",
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"structure_string": "Rb2 Hg1 As1 I6\n1.0\n0.000000 6.005524 6.005524\n6.005524 0.000000 6.005524\n6.005524 6.005524 0.000000\nRb Hg As I\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Hg\n0.000000 0.000000 0.000000 As\n0.759096 0.240904 0.240904 I\n0.240904 0.240904 0.759096 I\n0.240904 0.759096 0.759096 I\n0.240904 0.759096 0.240904 I\n0.759096 0.240904 0.759096 I\n0.759096 0.759096 0.240904 I\n",
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"formula_full": "Rb2 Hg1 As1 I6",
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},
{
"id": "mp-1113546",
"created_at": "2022-09-04T14:41:01.946304Z",
"structure_string": "Rb2 Hg1 Au1 Br6\n1.0\n0.000000 5.546070 5.546070\n5.546070 0.000000 5.546070\n5.546070 5.546070 0.000000\nRb Hg Au Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Hg\n0.000000 0.000000 0.000000 Au\n0.755865 0.244135 0.244135 Br\n0.244135 0.244135 0.755865 Br\n0.244135 0.755865 0.755865 Br\n0.244135 0.755865 0.244135 Br\n0.755865 0.244135 0.755865 Br\n0.755865 0.755865 0.244135 Br\n",
"nsites": 10,
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],
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"density": 5.10022813869568,
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"volume": 341.1819412437731,
"volume_molar": 20.546456749400512,
"formula_full": "Rb2 Hg1 Au1 Br6",
"formula_reduced": "Rb2HgAuBr6",
"formula_anonymous": "ABC2D6",
"energy": -27.22090692,
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"updated_at": "2021-11-28T01:34:59.851000Z",
"spacegroup": 225
},
{
"id": "mp-1113476",
"created_at": "2022-09-04T14:46:28.615468Z",
"structure_string": "Rb2 Hg1 Au1 F6\n1.0\n0.000000 4.578999 4.578999\n4.578999 0.000000 4.578999\n4.578999 4.578999 0.000000\nRb Hg Au F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Hg\n0.000000 0.000000 0.000000 Au\n0.752674 0.247326 0.247326 F\n0.247326 0.247326 0.752674 F\n0.247326 0.752674 0.752674 F\n0.247326 0.752674 0.247326 F\n0.752674 0.247326 0.752674 F\n0.752674 0.752674 0.247326 F\n",
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],
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"volume": 192.01786727458142,
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"formula_full": "Rb2 Hg1 Au1 F6",
"formula_reduced": "Rb2HgAuF6",
"formula_anonymous": "ABC2D6",
"energy": -37.39799538,
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"spacegroup": 225
},
{
"id": "mp-541819",
"created_at": "2022-09-04T14:45:55.277134Z",
"structure_string": "Rb4 Hg2 B18 Se18\n1.0\n9.974288 0.000000 0.000000\n-4.761786 9.639108 0.000000\n-0.124615 -2.284697 11.084736\nRb Hg B Se\n4 2 18 18\ndirect\n0.791542 0.174355 0.001590 Rb\n0.208458 0.825645 0.998410 Rb\n0.175505 0.344155 0.504242 Rb\n0.824495 0.655845 0.495758 Rb\n0.325260 0.318493 0.074700 Hg\n0.674740 0.681507 0.925300 Hg\n0.515708 0.163287 0.551780 B\n0.484292 0.836713 0.448220 B\n0.662111 0.120013 0.586389 B\n0.337889 0.879987 0.413611 B\n0.486065 0.042111 0.647951 B\n0.513935 0.957889 0.352049 B\n0.339070 0.008273 0.538580 B\n0.660930 0.991727 0.461420 B\n0.423541 0.064044 0.406341 B\n0.576459 0.935956 0.593659 B\n0.621218 0.132027 0.436149 B\n0.378782 0.867973 0.563851 B\n0.751159 0.414860 0.713996 B\n0.248841 0.585140 0.286004 B\n0.251382 0.086821 0.779549 B\n0.748618 0.913179 0.220451 B\n0.569964 0.284423 0.260696 B\n0.430036 0.715577 0.739304 B\n0.556392 0.362405 0.626819 Se\n0.443608 0.637595 0.373181 Se\n0.838893 0.279767 0.694249 Se\n0.161107 0.720233 0.305751 Se\n0.447349 0.094696 0.819328 Se\n0.552651 0.905304 0.180672 Se\n0.163350 0.028547 0.609554 Se\n0.836650 0.971453 0.390446 Se\n0.363249 0.157044 0.290129 Se\n0.636751 0.842956 0.709871 Se\n0.743956 0.287227 0.347927 Se\n0.256044 0.712773 0.652073 Se\n0.868914 0.601250 0.813924 Se\n0.131086 0.398750 0.186076 Se\n0.129910 0.121801 0.900960 Se\n0.870090 0.878199 0.099040 Se\n0.607965 0.406782 0.144532 Se\n0.392035 0.593218 0.855468 Se\n",
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