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{
"id": "mp-1235227",
"created_at": "2022-09-04T14:44:43.991974Z",
"structure_string": "Li1 Ta1 Nb1 Ag2 O6\n1.0\n-4.095991 0.153480 0.086781\n0.051760 -0.153479 -4.096580\n0.303318 -8.108717 -0.305926\nLi Ta Nb Ag O\n1 1 1 2 6\ndirect\n0.800823 0.199177 0.622043 Li\n0.426881 0.573118 0.764375 Ta\n0.526701 0.473300 0.256064 Nb\n0.984357 0.015646 0.021616 Ag\n0.074275 0.925728 0.430678 Ag\n0.538183 0.976267 0.248079 O\n0.455834 0.043714 0.758994 O\n0.491523 0.508476 0.001620 O\n0.488074 0.511926 0.514459 O\n0.023733 0.461817 0.248079 O\n0.956285 0.544166 0.758993 O\n",
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"spacegroup": 8
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{
"id": "mp-1208201",
"created_at": "2022-09-04T14:43:20.598806Z",
"structure_string": "Tl4 Sb4 As8 Pb4 S24\n1.0\n24.680925 0.000000 0.000000\n0.000000 6.076820 0.000000\n0.000000 3.431212 7.819503\nTl Sb As Pb S\n4 4 8 4 24\ndirect\n0.937956 0.765084 0.098250 Tl\n0.062044 0.234916 0.901750 Tl\n0.437956 0.234916 0.401750 Tl\n0.562044 0.765084 0.598250 Tl\n0.570821 0.952706 0.037480 Sb\n0.429179 0.047294 0.962520 Sb\n0.070821 0.047294 0.462520 Sb\n0.929179 0.952706 0.537480 Sb\n0.653551 0.341642 0.188865 As\n0.346449 0.658358 0.811135 As\n0.153551 0.658358 0.311135 As\n0.846449 0.341642 0.688865 As\n0.834730 0.345145 0.095504 As\n0.165270 0.654855 0.904496 As\n0.334730 0.654855 0.404496 As\n0.665270 0.345145 0.595504 As\n0.745695 0.864022 0.056581 Pb\n0.254305 0.135978 0.943419 Pb\n0.245695 0.135978 0.443419 Pb\n0.754305 0.864022 0.556581 Pb\n0.487748 0.884003 0.227500 S\n0.512252 0.115997 0.772500 S\n0.987748 0.115997 0.272500 S\n0.012252 0.884003 0.727500 S\n0.664239 0.939203 0.288574 S\n0.335761 0.060797 0.711426 S\n0.164239 0.060797 0.211426 S\n0.835761 0.939203 0.788574 S\n0.835402 0.950659 0.272247 S\n0.164598 0.049341 0.727753 S\n0.335402 0.049341 0.227753 S\n0.664598 0.950659 0.772247 S\n0.741212 0.367242 0.439650 S\n0.258788 0.632758 0.560350 S\n0.241212 0.632758 0.060350 S\n0.758788 0.367242 0.939650 S\n0.414719 0.621358 0.007297 S\n0.585281 0.378642 0.992703 S\n0.914719 0.378642 0.492703 S\n0.085281 0.621358 0.507297 S\n0.596474 0.350207 0.402847 S\n0.403526 0.649793 0.597153 S\n0.096474 0.649793 0.097153 S\n0.903526 0.350207 0.902847 S\n",
"nsites": 44,
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"elements": [
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],
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"volume": 1172.7810914847564,
"volume_molar": 16.051483667244636,
"formula_full": "Tl4 Sb4 As8 Pb4 S24",
"formula_reduced": "TlSbAs2PbS6",
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"energy": -201.86862375,
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"spacegroup": 14
},
{
"id": "mp-1235205",
"created_at": "2022-09-04T14:42:54.384165Z",
"structure_string": "Sr2 Li1 La1 Ta1 O6\n1.0\n-4.803490 -4.801661 0.674564\n-4.128927 0.000000 -4.128927\n-0.001775 -4.126603 -4.127152\nSr Li La Ta O\n2 1 1 1 6\ndirect\n0.866749 0.711492 0.710267 Sr\n0.096526 0.300993 0.301488 Sr\n0.614940 0.127914 0.129232 Li\n0.499985 0.499633 0.500749 La\n0.031945 0.989114 0.989828 Ta\n0.796574 0.749437 0.228546 O\n0.194134 0.267881 0.769293 O\n0.796392 0.226312 0.750984 O\n0.195382 0.768505 0.267609 O\n0.194134 0.768693 0.769293 O\n0.796574 0.225443 0.228546 O\n",
"nsites": 11,
"nelements": 5,
"elements": [
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"Li",
"La",
"Ta",
"O"
],
"chemical_system": "La-Li-O-Sr-Ta",
"density": 5.6705073478358585,
"density_atomic": 0.06281190856020552,
"volume": 175.1260270885806,
"volume_molar": 9.587578053336413,
"formula_full": "Sr2 Li1 La1 Ta1 O6",
"formula_reduced": "Sr2LiLaTaO6",
"formula_anonymous": "ABCD2E6",
"energy": -85.69654563,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:59.056000Z",
"spacegroup": 160
},
{
"id": "mp-1200751",
"created_at": "2022-09-04T14:42:49.146546Z",
"structure_string": "Mn6 B6 P6 H12 O36\n1.0\n3.848593 -6.665959 0.000000\n3.848593 6.665959 0.000000\n0.000000 0.000000 12.967682\nMn B P H O\n6 6 6 12 36\ndirect\n0.877291 0.000000 0.666667 Mn\n0.000000 0.877291 0.333333 Mn\n0.122709 0.122709 0.000000 Mn\n0.254345 0.254345 0.500000 Mn\n0.745655 0.000000 0.166667 Mn\n0.000000 0.745655 0.833333 Mn\n0.312761 0.555126 0.872525 B\n0.444874 0.757635 0.539191 B\n0.242365 0.687239 0.205858 B\n0.555126 0.312761 0.127475 B\n0.757635 0.444874 0.460809 B\n0.687239 0.242365 0.794142 B\n0.330056 0.249530 0.765219 P\n0.750470 0.080526 0.431885 P\n0.919474 0.669944 0.098552 P\n0.249530 0.330056 0.234781 P\n0.080526 0.750470 0.568115 P\n0.669944 0.919474 0.901448 P\n0.594641 0.313075 0.594266 H\n0.686925 0.281567 0.260933 H\n0.718433 0.405359 0.927599 H\n0.313075 0.594641 0.405734 H\n0.281567 0.686925 0.739067 H\n0.405359 0.718433 0.072401 H\n0.581376 0.628537 0.618747 H\n0.371463 0.952838 0.285414 H\n0.047162 0.418624 0.952080 H\n0.628537 0.581376 0.381253 H\n0.952838 0.371463 0.714586 H\n0.418624 0.047162 0.047920 H\n0.580918 0.369057 0.528212 O\n0.630943 0.211860 0.194879 O\n0.788140 0.419082 0.861546 O\n0.369057 0.580918 0.471788 O\n0.211860 0.630943 0.805121 O\n0.419082 0.788140 0.138454 O\n0.587191 0.757419 0.613830 O\n0.242581 0.829772 0.280496 O\n0.170228 0.412809 0.947163 O\n0.757419 0.587191 0.386170 O\n0.829772 0.242581 0.719504 O\n0.412809 0.170228 0.052837 O\n0.208621 0.226857 0.666481 O\n0.773143 0.981764 0.333147 O\n0.018236 0.791379 0.999814 O\n0.226857 0.208621 0.333519 O\n0.981764 0.773143 0.666853 O\n0.791379 0.018236 0.000186 O\n0.409191 0.461895 0.813284 O\n0.538105 0.947297 0.479951 O\n0.052703 0.590809 0.146617 O\n0.461895 0.409191 0.186716 O\n0.947297 0.538105 0.520049 O\n0.590809 0.052703 0.853383 O\n0.522616 0.244431 0.730885 O\n0.755569 0.278185 0.397551 O\n0.721815 0.477384 0.064218 O\n0.244431 0.522616 0.269115 O\n0.278185 0.755569 0.602449 O\n0.477384 0.721815 0.935782 O\n0.207794 0.083812 0.843717 O\n0.916188 0.123982 0.510384 O\n0.876018 0.792206 0.177051 O\n0.083812 0.207794 0.156283 O\n0.123982 0.916188 0.489616 O\n0.792206 0.876018 0.822949 O\n",
"nsites": 66,
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"elements": [
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"B",
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],
"chemical_system": "B-H-Mn-O-P",
"density": 2.9160004413903797,
"density_atomic": 0.09919435644577963,
"volume": 665.3604334443773,
"volume_molar": 6.071051797479776,
"formula_full": "Mn6 B6 P6 H12 O36",
"formula_reduced": "MnBP(HO3)2",
"formula_anonymous": "ABCD2E6",
"energy": -497.42344522,
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"updated_at": "2021-11-28T01:35:52.152000Z",
"spacegroup": 154
},
{
"id": "mp-1236131",
"created_at": "2022-09-04T14:42:09.594986Z",
"structure_string": "Sr2 Li1 La1 Ta1 O6\n1.0\n-4.170357 -4.172630 -0.010175\n-4.170357 -0.010175 -4.172630\n0.552649 -4.735333 -4.735333\nSr Li La Ta O\n2 1 1 1 6\ndirect\n0.717539 0.717539 0.846796 Sr\n0.191374 0.191374 0.429631 Sr\n0.365850 0.365850 0.901638 Li\n0.516756 0.516756 0.449221 La\n0.002969 0.002969 0.989485 Ta\n0.780032 0.780032 0.174164 O\n0.241790 0.241790 0.752935 O\n0.763050 0.241940 0.752300 O\n0.264394 0.778890 0.173682 O\n0.241940 0.763050 0.752300 O\n0.778890 0.264394 0.173682 O\n",
"nsites": 11,
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"elements": [
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"La",
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"O"
],
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"density": 5.706462665830401,
"density_atomic": 0.06321018370695905,
"volume": 174.02259185000545,
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"formula_full": "Sr2 Li1 La1 Ta1 O6",
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"updated_at": "2021-11-28T01:35:46.465000Z",
"spacegroup": 160
},
{
"id": "mp-616625",
"created_at": "2022-09-04T14:42:05.767775Z",
"structure_string": "Mo4 P4 N4 Cl24 O8\n1.0\n11.365035 0.000000 0.000000\n0.000000 8.409063 0.000000\n0.000000 4.277015 12.000410\nMo P N Cl O\n4 4 4 24 8\ndirect\n0.383744 0.922201 0.122087 Mo\n0.883744 0.077799 0.377913 Mo\n0.616256 0.077799 0.877913 Mo\n0.116256 0.922201 0.622087 Mo\n0.241013 0.332758 0.024629 P\n0.258987 0.332758 0.524629 P\n0.758987 0.667242 0.975371 P\n0.741013 0.667242 0.475371 P\n0.069835 0.707233 0.665497 N\n0.430165 0.707233 0.165497 N\n0.569835 0.292767 0.834503 N\n0.930165 0.292767 0.334503 N\n0.902361 0.044481 0.203793 Cl\n0.682350 0.140276 0.381012 Cl\n0.692864 0.444137 0.066802 Cl\n0.807136 0.444137 0.566802 Cl\n0.905061 0.035797 0.584005 Cl\n0.594939 0.035797 0.084005 Cl\n0.097639 0.955519 0.796207 Cl\n0.110526 0.288806 0.934772 Cl\n0.307136 0.555863 0.933198 Cl\n0.389474 0.288806 0.434772 Cl\n0.889474 0.711194 0.065228 Cl\n0.817650 0.140276 0.881012 Cl\n0.597639 0.044481 0.703793 Cl\n0.094939 0.964203 0.415995 Cl\n0.192864 0.555863 0.433198 Cl\n0.669081 0.631899 0.343485 Cl\n0.330919 0.368101 0.656515 Cl\n0.830919 0.631899 0.843485 Cl\n0.169081 0.368101 0.156515 Cl\n0.610526 0.711194 0.565228 Cl\n0.402361 0.955519 0.296207 Cl\n0.317650 0.859724 0.618988 Cl\n0.405061 0.964203 0.915995 Cl\n0.182350 0.859724 0.118988 Cl\n0.164509 0.199524 0.557484 O\n0.335491 0.199524 0.057484 O\n0.664509 0.800476 0.942516 O\n0.456844 0.562584 0.187258 O\n0.956844 0.437416 0.312742 O\n0.043156 0.562584 0.687258 O\n0.543156 0.437416 0.812742 O\n0.835491 0.800476 0.442516 O\n",
"nsites": 44,
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"elements": [
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],
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"formula_full": "Mo4 P4 N4 Cl24 O8",
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},
{
"id": "mp-559895",
"created_at": "2022-09-04T14:41:47.768629Z",
"structure_string": "Er4 Cu4 Te8 Br4 O24\n1.0\n14.984110 0.000000 0.000000\n0.000000 5.426402 0.000000\n0.000000 1.408364 9.362762\nEr Cu Te Br O\n4 4 8 4 24\ndirect\n0.587523 0.252661 0.981406 Er\n0.412477 0.747339 0.018594 Er\n0.087523 0.747339 0.518594 Er\n0.912477 0.252661 0.481406 Er\n0.231527 0.735193 0.803930 Cu\n0.731527 0.264807 0.696070 Cu\n0.768473 0.264807 0.196070 Cu\n0.268473 0.735193 0.303930 Cu\n0.903800 0.769112 0.219272 Te\n0.644169 0.747773 0.225777 Te\n0.596200 0.769112 0.719272 Te\n0.096200 0.230888 0.780728 Te\n0.403800 0.230888 0.280728 Te\n0.355831 0.252227 0.774223 Te\n0.855831 0.747773 0.725777 Te\n0.144169 0.252227 0.274223 Te\n0.900146 0.256951 0.954068 Br\n0.599854 0.256951 0.454068 Br\n0.400146 0.743049 0.545932 Br\n0.099854 0.743049 0.045932 Br\n0.684744 0.523168 0.795051 O\n0.478617 0.376731 0.129368 O\n0.855243 0.032604 0.309820 O\n0.978617 0.623269 0.370632 O\n0.144757 0.967396 0.690180 O\n0.355243 0.967396 0.190180 O\n0.959884 0.880355 0.625049 O\n0.709329 0.010451 0.109044 O\n0.290671 0.989549 0.890956 O\n0.021383 0.376731 0.629368 O\n0.184744 0.476832 0.704949 O\n0.790671 0.010451 0.609044 O\n0.171520 0.505821 0.388322 O\n0.815256 0.523168 0.295051 O\n0.315256 0.476832 0.204949 O\n0.540116 0.880355 0.125049 O\n0.209329 0.989549 0.390956 O\n0.459884 0.119645 0.874951 O\n0.521383 0.623269 0.870632 O\n0.671520 0.494179 0.111678 O\n0.644757 0.032604 0.809820 O\n0.328480 0.505821 0.888322 O\n0.828480 0.494179 0.611678 O\n0.040116 0.119645 0.374951 O\n",
"nsites": 44,
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],
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"formula_full": "Er4 Cu4 Te8 Br4 O24",
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},
{
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{
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"created_at": "2022-09-04T14:41:11.867248Z",
"structure_string": "Ba2 Ce2 C4 O12 F2\n1.0\n12.971824 -2.565487 0.000000\n12.971824 2.565487 0.000000\n12.464437 0.000000 4.414491\nBa Ce C O F\n2 2 4 12 2\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n0.244856 0.244856 0.244856 Ce\n0.755144 0.755144 0.755144 Ce\n0.107485 0.107485 0.107485 C\n0.892515 0.892515 0.892515 C\n0.373720 0.373720 0.373720 C\n0.626280 0.626280 0.626280 C\n0.815254 0.252308 0.252308 O\n0.252308 0.252308 0.815254 O\n0.252308 0.815254 0.252308 O\n0.747692 0.184746 0.747692 O\n0.184746 0.747692 0.747692 O\n0.747692 0.747692 0.184746 O\n0.081009 0.518908 0.518908 O\n0.518908 0.518908 0.081009 O\n0.518908 0.081009 0.518908 O\n0.481092 0.918991 0.481092 O\n0.918991 0.481092 0.481092 O\n0.481092 0.481092 0.918991 O\n0.184592 0.184592 0.184592 F\n0.815408 0.815408 0.815408 F\n",
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{
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"created_at": "2022-09-04T14:39:44.887455Z",
"structure_string": "Ba2 Li1 La1 Ir1 O6\n1.0\n5.537479 0.276767 3.643744\n2.106361 5.124496 3.643103\n0.395294 0.277886 6.612934\nBa Li La Ir O\n2 1 1 1 6\ndirect\n0.770857 0.772868 0.773092 Ba\n0.207886 0.210279 0.210193 Ba\n0.374143 0.373938 0.373771 Li\n0.995049 0.996030 0.995956 La\n0.507172 0.508144 0.508161 Ir\n0.258289 0.754713 0.714683 O\n0.713630 0.257947 0.754860 O\n0.753924 0.714495 0.258162 O\n0.742999 0.253813 0.288528 O\n0.287771 0.743931 0.253842 O\n0.252863 0.288843 0.743754 O\n",
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{
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"structure_string": "Gd4 P4 H4 C8 O24\n1.0\n-0.038716 0.000000 8.200029\n-7.745924 5.096101 1.996873\n-7.745924 -5.096101 1.996873\nGd P H C O\n4 4 4 8 24\ndirect\n0.258212 0.011244 0.402611 Gd\n0.258212 0.402611 0.011244 Gd\n0.741788 0.988756 0.597389 Gd\n0.741788 0.597389 0.988756 Gd\n0.475632 0.314559 0.314559 P\n0.524368 0.685441 0.685441 P\n0.971274 0.199535 0.199535 P\n0.028726 0.800465 0.800465 P\n0.412774 0.405163 0.405163 H\n0.587226 0.594837 0.594837 H\n0.857101 0.147024 0.147024 H\n0.142899 0.852976 0.852976 H\n0.096704 0.756256 0.309570 C\n0.096704 0.309570 0.756256 C\n0.903296 0.243744 0.690430 C\n0.903296 0.690430 0.243744 C\n0.092299 0.215435 0.664230 C\n0.092299 0.664230 0.215435 C\n0.907701 0.784565 0.335770 C\n0.907701 0.335770 0.784565 C\n0.319761 0.275133 0.275133 O\n0.680239 0.724867 0.724867 O\n0.574101 0.416155 0.161535 O\n0.574101 0.161535 0.416155 O\n0.425899 0.583845 0.838465 O\n0.425899 0.838465 0.583845 O\n0.208776 0.793378 0.350124 O\n0.208776 0.350124 0.793378 O\n0.791224 0.206622 0.649876 O\n0.791224 0.649876 0.206622 O\n0.154649 0.141967 0.141967 O\n0.845351 0.858033 0.858033 O\n0.950559 0.380328 0.125407 O\n0.950559 0.125407 0.380328 O\n0.049441 0.619672 0.874593 O\n0.049441 0.874593 0.619672 O\n0.198356 0.143766 0.596624 O\n0.198356 0.596624 0.143766 O\n0.801644 0.856234 0.403376 O\n0.801644 0.403376 0.856234 O\n0.491982 0.992883 0.209229 O\n0.491982 0.209229 0.992883 O\n0.508018 0.007117 0.790771 O\n0.508018 0.790771 0.007117 O\n",
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{
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"structure_string": "Ba2 Li1 Tb1 Ir1 O6\n1.0\n5.108545 -0.001914 2.945776\n1.700894 4.810855 2.946035\n-0.260116 -0.183664 6.342170\nBa Li Tb Ir O\n2 1 1 1 6\ndirect\n0.208870 0.208960 0.373209 Ba\n0.740511 0.738655 0.782179 Ba\n0.370547 0.367299 0.894855 Li\n0.521187 0.520596 0.437621 Tb\n0.004795 0.004026 0.987153 Ir\n0.248203 0.752850 0.752345 O\n0.245409 0.770986 0.212618 O\n0.755628 0.246931 0.750510 O\n0.248203 0.246603 0.752345 O\n0.771031 0.246572 0.210873 O\n0.771031 0.771524 0.210873 O\n",
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}
]
}