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{
"id": "mp-505219",
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"structure_string": "Rb4 V8 O18\n1.0\n5.780663 0.000000 0.000000\n0.000000 5.780663 0.000000\n0.000000 0.000000 15.243571\nRb V O\n4 8 18\ndirect\n0.265210 0.243987 0.500000 Rb\n0.756013 0.265210 0.000000 Rb\n0.243987 0.734790 0.000000 Rb\n0.734790 0.756013 0.500000 Rb\n0.286762 0.148866 0.200428 V\n0.851134 0.286762 0.700428 V\n0.148866 0.713238 0.700428 V\n0.713238 0.851134 0.200428 V\n0.713238 0.851134 0.799572 V\n0.148866 0.713238 0.299572 V\n0.851134 0.286762 0.299572 V\n0.286762 0.148866 0.799572 V\n0.000000 0.000000 0.250000 O\n0.000000 0.000000 0.750000 O\n0.227883 0.229841 0.097587 O\n0.770159 0.227883 0.597587 O\n0.229841 0.772117 0.597587 O\n0.772117 0.770159 0.097587 O\n0.772117 0.770159 0.902413 O\n0.229841 0.772117 0.402413 O\n0.770159 0.227883 0.402413 O\n0.227883 0.229841 0.902413 O\n0.182784 0.378372 0.286824 O\n0.621628 0.182784 0.786824 O\n0.378372 0.817216 0.786824 O\n0.817216 0.621628 0.286824 O\n0.817216 0.621628 0.713176 O\n0.378372 0.817216 0.213176 O\n0.621628 0.182784 0.213176 O\n0.182784 0.378372 0.713176 O\n",
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"spacegroup": 84
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{
"id": "mp-865213",
"created_at": "2022-09-04T14:40:11.075445Z",
"structure_string": "Ba8 Bi4 H2 O1\n1.0\n-2.656200 2.656200 19.352208\n2.656200 -2.656200 19.352208\n2.656200 2.656200 -19.352208\nBa Bi H O\n8 4 2 1\ndirect\n0.000000 0.500000 0.500000 Ba\n0.500000 0.000000 0.500000 Ba\n0.084247 0.084247 0.000000 Ba\n0.660095 0.660095 0.000000 Ba\n0.250000 0.750000 0.500000 Ba\n0.750000 0.250000 0.500000 Ba\n0.339905 0.339905 0.000000 Ba\n0.915753 0.915753 0.000000 Ba\n0.567493 0.567493 0.000000 Bi\n0.179616 0.179616 0.000000 Bi\n0.820384 0.820384 0.000000 Bi\n0.432507 0.432507 0.000000 Bi\n0.729119 0.729119 0.000000 H\n0.270881 0.270881 0.000000 H\n0.000000 0.000000 0.000000 O\n",
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"elements": [
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"volume": 546.1501525350221,
"volume_molar": 21.926620631075828,
"formula_full": "Ba8 Bi4 H2 O1",
"formula_reduced": "Ba8Bi4H2O",
"formula_anonymous": "AB2C4D8",
"energy": -59.88732163,
"energy_per_atom": -3.992488108666667,
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"updated_at": "2021-11-28T01:34:49.418000Z",
"spacegroup": 139
},
{
"id": "mp-1076319",
"created_at": "2022-09-04T14:40:11.135480Z",
"structure_string": "Ca4 Fe4 O10\n1.0\n-2.738212 2.845598 7.440720\n2.738212 -2.845598 7.440720\n2.738212 2.845598 -7.440720\nCa Fe O\n4 4 10\ndirect\n0.921927 0.391791 0.527845 Ca\n0.078073 0.605918 0.469864 Ca\n0.363946 0.891791 0.469864 Ca\n0.636054 0.105918 0.527845 Ca\n0.000000 0.010149 0.010149 Fe\n0.500000 0.510149 0.010149 Fe\n0.680545 0.708697 0.889242 Fe\n0.319455 0.208697 0.028152 Fe\n0.269111 0.275236 0.513376 O\n0.730889 0.244265 0.006126 O\n0.261860 0.775236 0.006126 O\n0.738140 0.744265 0.513376 O\n0.933035 0.896617 0.111192 O\n0.066965 0.178156 0.963582 O\n0.285426 0.396617 0.963582 O\n0.714574 0.678156 0.111192 O\n0.631137 0.353169 0.484306 O\n0.368863 0.853169 0.722032 O\n",
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"elements": [
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],
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"density": 3.8929755649934723,
"density_atomic": 0.07761701479221345,
"volume": 231.90791411119517,
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"formula_full": "Ca4 Fe4 O10",
"formula_reduced": "Ca2Fe2O5",
"formula_anonymous": "A2B2C5",
"energy": -134.75606447,
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"spacegroup": 46
},
{
"id": "mp-568611",
"created_at": "2022-09-04T14:40:11.783265Z",
"structure_string": "K12 Cu12 P12 Se36\n1.0\n10.833894 0.000000 0.000000\n0.000000 8.867842 0.000000\n0.000000 1.046927 20.200680\nK Cu P Se\n12 12 12 36\ndirect\n0.703497 0.477768 0.508327 K\n0.491506 0.853325 0.897748 K\n0.203497 0.522232 0.991673 K\n0.508494 0.146675 0.102252 K\n0.991506 0.146675 0.602252 K\n0.008494 0.853325 0.397748 K\n0.796503 0.477768 0.008327 K\n0.174748 0.194353 0.793011 K\n0.296503 0.522232 0.491673 K\n0.325252 0.194353 0.293011 K\n0.674748 0.805647 0.706989 K\n0.825252 0.805647 0.206989 K\n0.992826 0.824472 0.863339 Cu\n0.641947 0.470188 0.274120 Cu\n0.358053 0.529812 0.725880 Cu\n0.706680 0.135269 0.392038 Cu\n0.492826 0.175528 0.636661 Cu\n0.007174 0.175528 0.136661 Cu\n0.293320 0.864731 0.607962 Cu\n0.206680 0.864731 0.107962 Cu\n0.858053 0.470188 0.774120 Cu\n0.141947 0.529812 0.225880 Cu\n0.507174 0.824472 0.363339 Cu\n0.793320 0.135269 0.892038 Cu\n0.943626 0.395301 0.356520 P\n0.556374 0.395301 0.856520 P\n0.056374 0.604699 0.643480 P\n0.406794 0.732007 0.237204 P\n0.443626 0.604699 0.143480 P\n0.580723 0.930851 0.521698 P\n0.093206 0.732007 0.737204 P\n0.593206 0.267993 0.762796 P\n0.906794 0.267993 0.262796 P\n0.419277 0.069149 0.478302 P\n0.080723 0.069149 0.978302 P\n0.919277 0.930851 0.021698 P\n0.802787 0.578664 0.348525 Se\n0.450675 0.563945 0.321128 Se\n0.314342 0.131183 0.568772 Se\n0.138343 0.471100 0.348502 Se\n0.535783 0.924829 0.242968 Se\n0.197213 0.421336 0.651475 Se\n0.035783 0.075171 0.257032 Se\n0.599946 0.228698 0.939219 Se\n0.292498 0.796043 0.727019 Se\n0.707502 0.203957 0.272981 Se\n0.302787 0.421336 0.151475 Se\n0.099946 0.771302 0.560781 Se\n0.950675 0.436055 0.178872 Se\n0.400054 0.771302 0.060781 Se\n0.319515 0.916763 0.413446 Se\n0.964217 0.924829 0.742968 Se\n0.361657 0.471100 0.848502 Se\n0.207502 0.796043 0.227019 Se\n0.680485 0.083237 0.586554 Se\n0.464217 0.075171 0.757032 Se\n0.185658 0.131183 0.068772 Se\n0.990890 0.262271 0.923390 Se\n0.638343 0.528900 0.151498 Se\n0.180485 0.916763 0.913446 Se\n0.049325 0.563945 0.821128 Se\n0.900054 0.228698 0.439219 Se\n0.509110 0.262271 0.423390 Se\n0.819515 0.083237 0.086554 Se\n0.792498 0.203957 0.772981 Se\n0.009110 0.737729 0.076610 Se\n0.685658 0.868817 0.431228 Se\n0.861657 0.528900 0.651498 Se\n0.814342 0.868817 0.931228 Se\n0.549325 0.436055 0.678872 Se\n0.490890 0.737729 0.576610 Se\n0.697213 0.578664 0.848525 Se\n",
"nsites": 72,
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"elements": [
"K",
"Cu",
"P",
"Se"
],
"chemical_system": "Cu-K-P-Se",
"density": 3.8040635749527003,
"density_atomic": 0.03709915165430047,
"volume": 1940.7451865992705,
"volume_molar": 16.232556518046213,
"formula_full": "K12 Cu12 P12 Se36",
"formula_reduced": "KCuPSe3",
"formula_anonymous": "ABCD3",
"energy": -305.48570732,
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"updated_at": "2021-11-28T01:34:56.923000Z",
"spacegroup": 14
},
{
"id": "mp-677164",
"created_at": "2022-09-04T14:40:11.916279Z",
"structure_string": "Cu1 As2 Pb6 Cl7 O6\n1.0\n6.486401 -5.030461 0.000000\n6.486401 5.030461 0.000000\n2.585079 0.000000 7.790783\nCu As Pb Cl O\n1 2 6 7 6\ndirect\n0.627200 0.627200 0.627200 Cu\n0.238174 0.238174 0.238174 As\n0.764516 0.764516 0.764516 As\n0.830525 0.124724 0.362623 Pb\n0.628196 0.163686 0.877476 Pb\n0.124724 0.362623 0.830525 Pb\n0.877476 0.628196 0.163686 Pb\n0.362623 0.830525 0.124724 Pb\n0.163686 0.877476 0.628196 Pb\n0.000857 0.000857 0.000857 Cl\n0.453046 0.159256 0.633003 Cl\n0.633003 0.453046 0.159256 Cl\n0.829318 0.386404 0.551297 Cl\n0.159256 0.633003 0.453046 Cl\n0.386404 0.551297 0.829318 Cl\n0.551297 0.829318 0.386404 Cl\n0.131520 0.061475 0.357592 O\n0.357592 0.131520 0.061475 O\n0.061475 0.357592 0.131520 O\n0.943861 0.642680 0.860235 O\n0.642680 0.860235 0.943861 O\n0.860235 0.943861 0.642680 O\n",
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"volume": 508.42006745786495,
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"formula_full": "Cu1 As2 Pb6 Cl7 O6",
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"energy": -112.48924384,
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"spacegroup": 146
},
{
"id": "mp-756527",
"created_at": "2022-09-04T14:40:11.943380Z",
"structure_string": "Li4 Fe4 O8\n1.0\n-2.945212 2.947540 4.256548\n2.945212 -2.947540 4.256548\n2.945212 2.947540 -4.256548\nLi Fe O\n4 4 8\ndirect\n0.000000 0.500000 0.500000 Li\n0.000000 0.500000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.500000 0.000000 0.500000 Li\n0.000000 0.000000 0.000000 Fe\n0.500000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.726655 0.250000 0.476655 O\n0.258840 0.258840 0.500000 O\n0.258840 0.758840 0.000000 O\n0.273345 0.750000 0.523345 O\n0.748374 0.750000 0.998374 O\n0.741160 0.741160 0.500000 O\n0.741160 0.241160 0.000000 O\n0.251626 0.250000 0.001626 O\n",
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"formula_full": "Li4 Fe4 O8",
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},
{
"id": "mp-1214500",
"created_at": "2022-09-04T14:40:12.140879Z",
"structure_string": "Cs16 Re24 Se32 I24\n1.0\n-9.958843 0.000000 2.913128\n0.004739 0.000000 -11.996124\n0.000000 -29.899108 0.000000\nCs Re Se I\n16 24 32 24\ndirect\n0.334302 0.833283 0.770128 Cs\n0.665698 0.166717 0.229872 Cs\n0.665698 0.666717 0.270128 Cs\n0.334302 0.333283 0.729872 Cs\n0.727716 0.933509 0.456240 Cs\n0.272284 0.066491 0.543760 Cs\n0.272284 0.566491 0.956240 Cs\n0.727716 0.433509 0.043760 Cs\n0.745422 0.432754 0.457201 Cs\n0.254578 0.567246 0.542799 Cs\n0.254578 0.067246 0.957201 Cs\n0.745422 0.932754 0.042799 Cs\n0.837751 0.710762 0.636972 Cs\n0.162249 0.289238 0.363028 Cs\n0.162249 0.789238 0.136972 Cs\n0.837751 0.210762 0.863028 Cs\n0.930662 0.622882 0.847538 Re\n0.069338 0.377118 0.152462 Re\n0.069338 0.877118 0.347538 Re\n0.930662 0.122882 0.652462 Re\n0.696381 0.788184 0.889037 Re\n0.303619 0.211816 0.110963 Re\n0.303619 0.711816 0.389037 Re\n0.696381 0.288184 0.610963 Re\n0.933940 0.844969 0.848703 Re\n0.066060 0.155031 0.151297 Re\n0.066060 0.655031 0.348703 Re\n0.933940 0.344969 0.651297 Re\n0.693396 0.565797 0.887651 Re\n0.306604 0.434203 0.112349 Re\n0.306604 0.934203 0.387651 Re\n0.693396 0.065797 0.612349 Re\n0.898632 0.723644 0.924214 Re\n0.101368 0.276356 0.075786 Re\n0.101368 0.776356 0.424214 Re\n0.898632 0.223644 0.575786 Re\n0.726812 0.687051 0.812508 Re\n0.273188 0.312949 0.187492 Re\n0.273188 0.812949 0.312508 Re\n0.726812 0.187051 0.687492 Re\n0.875843 0.722402 0.383395 Se\n0.124157 0.277598 0.616605 Se\n0.124157 0.777598 0.883395 Se\n0.875843 0.222402 0.116605 Se\n0.666770 0.667625 0.960922 Se\n0.333230 0.332375 0.039078 Se\n0.333230 0.832375 0.460922 Se\n0.666770 0.167625 0.539078 Se\n0.734630 0.900887 0.815434 Se\n0.265370 0.099113 0.184566 Se\n0.265370 0.599113 0.315434 Se\n0.734630 0.400887 0.684566 Se\n0.729135 0.975972 0.686900 Se\n0.270865 0.024028 0.313100 Se\n0.270865 0.524028 0.186900 Se\n0.729135 0.475972 0.813100 Se\n0.892367 0.509955 0.921257 Se\n0.107633 0.490045 0.078743 Se\n0.107633 0.990045 0.421257 Se\n0.892367 0.009955 0.578743 Se\n0.957163 0.741953 0.775654 Se\n0.042837 0.258047 0.224346 Se\n0.042837 0.758047 0.275654 Se\n0.957163 0.241953 0.724346 Se\n0.502931 0.633648 0.853743 Se\n0.497069 0.366352 0.146257 Se\n0.497069 0.866352 0.353743 Se\n0.502931 0.133648 0.646257 Se\n0.897846 0.936230 0.923241 Se\n0.102154 0.063770 0.076759 Se\n0.102154 0.563770 0.423241 Se\n0.897846 0.436230 0.576759 Se\n0.111903 0.996781 0.678911 I\n0.888097 0.003219 0.321089 I\n0.888097 0.503219 0.178911 I\n0.111903 0.496781 0.821089 I\n0.577300 0.653264 0.731051 I\n0.422700 0.346736 0.268949 I\n0.422700 0.846736 0.231051 I\n0.577300 0.153264 0.768949 I\n0.517323 0.851032 0.584292 I\n0.482677 0.148968 0.415708 I\n0.482677 0.648968 0.084292 I\n0.517323 0.351032 0.915708 I\n0.875981 0.941801 0.175257 I\n0.124019 0.058199 0.824743 I\n0.124019 0.558199 0.675257 I\n0.875981 0.441801 0.324743 I\n0.973006 0.748024 0.509329 I\n0.026994 0.251976 0.490671 I\n0.026994 0.751976 0.009329 I\n0.973006 0.248024 0.990671 I\n0.526537 0.918315 0.922307 I\n0.473463 0.081685 0.077693 I\n0.473463 0.581685 0.422307 I\n0.526537 0.418315 0.577693 I\n",
"nsites": 96,
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],
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"volume": 3571.5593825975975,
"volume_molar": 22.404618056980652,
"formula_full": "Cs16 Re24 Se32 I24",
"formula_reduced": "Cs2Re3Se4I3",
"formula_anonymous": "A2B3C3D4",
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},
{
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