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{
"count": 146323,
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{
"id": "mp-683967",
"created_at": "2022-09-04T14:44:59.440607Z",
"structure_string": "Cd28 Te28 Cl32 O68\n1.0\n6.811308 0.000000 0.000000\n0.000000 14.796595 0.000000\n0.000000 0.000000 28.555541\nCd Te Cl O\n28 28 32 68\ndirect\n0.389106 0.410107 0.082258 Cd\n0.094773 0.889341 0.149492 Cd\n0.103728 0.926938 0.010010 Cd\n0.362566 0.078106 0.308115 Cd\n0.362566 0.421894 0.808115 Cd\n0.096232 0.901351 0.733896 Cd\n0.903768 0.098649 0.233896 Cd\n0.903768 0.401351 0.733896 Cd\n0.382763 0.073893 0.444663 Cd\n0.905227 0.110659 0.649492 Cd\n0.637434 0.921894 0.808115 Cd\n0.896272 0.426938 0.010010 Cd\n0.610894 0.910107 0.082258 Cd\n0.863421 0.433382 0.870991 Cd\n0.103728 0.573062 0.510010 Cd\n0.637434 0.578106 0.308115 Cd\n0.617237 0.573893 0.444663 Cd\n0.863421 0.066618 0.370991 Cd\n0.382763 0.426107 0.944663 Cd\n0.896272 0.073062 0.510010 Cd\n0.389106 0.089893 0.582258 Cd\n0.094773 0.610659 0.649492 Cd\n0.617237 0.926107 0.944663 Cd\n0.136579 0.933382 0.870991 Cd\n0.136579 0.566618 0.370991 Cd\n0.096232 0.598649 0.233896 Cd\n0.905227 0.389341 0.149492 Cd\n0.610894 0.589893 0.582258 Cd\n0.041027 0.881238 0.433802 Te\n0.026346 0.604458 0.785216 Te\n0.424398 0.407079 0.235415 Te\n0.578042 0.888598 0.518597 Te\n0.958973 0.118762 0.933802 Te\n0.973654 0.395542 0.285216 Te\n0.575602 0.907079 0.235415 Te\n0.964201 0.095608 0.099199 Te\n0.958973 0.381238 0.433802 Te\n0.428155 0.081318 0.151842 Te\n0.421958 0.111402 0.018597 Te\n0.421958 0.388598 0.518597 Te\n0.489758 0.380432 0.381420 Te\n0.026346 0.895542 0.285216 Te\n0.973654 0.104458 0.785216 Te\n0.571845 0.581318 0.151842 Te\n0.571845 0.918682 0.651842 Te\n0.489758 0.119568 0.881420 Te\n0.510242 0.880432 0.381420 Te\n0.035799 0.904392 0.599199 Te\n0.035799 0.595608 0.099199 Te\n0.041027 0.618762 0.933802 Te\n0.510242 0.619568 0.881420 Te\n0.575602 0.592921 0.735415 Te\n0.578042 0.611402 0.018597 Te\n0.964201 0.404392 0.599199 Te\n0.428155 0.418682 0.651842 Te\n0.424398 0.092921 0.735415 Te\n0.214005 0.312993 0.006727 Cl\n0.216311 0.307260 0.749331 Cl\n0.785995 0.812993 0.006727 Cl\n0.221264 0.296063 0.135592 Cl\n0.718250 0.189967 0.567507 Cl\n0.262832 0.743943 0.190796 Cl\n0.189331 0.322265 0.879118 Cl\n0.216311 0.192740 0.249331 Cl\n0.737168 0.243943 0.190796 Cl\n0.715908 0.337895 0.941660 Cl\n0.284092 0.837895 0.941660 Cl\n0.783689 0.692740 0.249331 Cl\n0.785995 0.687007 0.506727 Cl\n0.310256 0.677128 0.311932 Cl\n0.281750 0.689967 0.567507 Cl\n0.778736 0.796063 0.135592 Cl\n0.715908 0.162105 0.441660 Cl\n0.221264 0.203937 0.635592 Cl\n0.689744 0.177128 0.311932 Cl\n0.689744 0.322872 0.811932 Cl\n0.810669 0.822265 0.879118 Cl\n0.262832 0.756057 0.690796 Cl\n0.189331 0.177735 0.379118 Cl\n0.810669 0.677735 0.379118 Cl\n0.778736 0.703937 0.635592 Cl\n0.783689 0.807260 0.749331 Cl\n0.310256 0.822872 0.811932 Cl\n0.284092 0.662105 0.441660 Cl\n0.718250 0.310033 0.067507 Cl\n0.281750 0.810033 0.067507 Cl\n0.214005 0.187007 0.506727 Cl\n0.737168 0.256057 0.690796 Cl\n0.500593 0.988328 0.018150 O\n0.212067 0.621776 0.877500 O\n0.837432 0.585434 0.999378 O\n0.531521 0.115675 0.948690 O\n0.967117 0.981322 0.805925 O\n0.398530 0.953534 0.150767 O\n0.961258 0.926523 0.222629 O\n0.787933 0.121776 0.877500 O\n0.398400 0.965580 0.723326 O\n0.051201 0.433143 0.660085 O\n0.398530 0.546466 0.650767 O\n0.162568 0.414566 0.499378 O\n0.499407 0.011672 0.518150 O\n0.279492 0.097065 0.794563 O\n0.492176 0.508459 0.373566 O\n0.948799 0.933143 0.660085 O\n0.499407 0.488328 0.018150 O\n0.657463 0.430374 0.272791 O\n0.967117 0.518678 0.305925 O\n0.957556 0.526496 0.578323 O\n0.342537 0.930374 0.272791 O\n0.601600 0.034420 0.223326 O\n0.601470 0.453534 0.150767 O\n0.342537 0.569626 0.772791 O\n0.910615 0.995079 0.947181 O\n0.664945 0.433051 0.613413 O\n0.910615 0.504921 0.447181 O\n0.948799 0.566857 0.160085 O\n0.038742 0.426523 0.222629 O\n0.601600 0.465580 0.723326 O\n0.492176 0.991541 0.873566 O\n0.042444 0.026496 0.578323 O\n0.507824 0.491541 0.873566 O\n0.507824 0.008459 0.373566 O\n0.468479 0.615675 0.948690 O\n0.720508 0.902935 0.294563 O\n0.657463 0.069626 0.772791 O\n0.335055 0.566949 0.113413 O\n0.664945 0.066949 0.113413 O\n0.601470 0.046466 0.650767 O\n0.089385 0.495079 0.947181 O\n0.038742 0.073477 0.722629 O\n0.162568 0.085434 0.999378 O\n0.787933 0.378224 0.377500 O\n0.398400 0.534420 0.223326 O\n0.212067 0.878224 0.377500 O\n0.828290 0.587374 0.893408 O\n0.289255 0.405864 0.588149 O\n0.171710 0.412626 0.393408 O\n0.710745 0.594136 0.088149 O\n0.335055 0.933051 0.613413 O\n0.531521 0.384325 0.448690 O\n0.279492 0.402935 0.294563 O\n0.468479 0.884325 0.448690 O\n0.051201 0.066857 0.160085 O\n0.042444 0.473504 0.078323 O\n0.720508 0.597065 0.794563 O\n0.289255 0.094136 0.088149 O\n0.032883 0.018678 0.305925 O\n0.837432 0.914566 0.499378 O\n0.828290 0.912626 0.393408 O\n0.500593 0.511672 0.518150 O\n0.961258 0.573477 0.722629 O\n0.032883 0.481322 0.805925 O\n0.710745 0.905864 0.588149 O\n0.171710 0.087374 0.893408 O\n0.089385 0.004921 0.447181 O\n0.957556 0.973504 0.078323 O\n",
"nsites": 156,
"nelements": 4,
"elements": [
"Cd",
"Te",
"Cl",
"O"
],
"chemical_system": "Cd-Cl-O-Te",
"density": 5.159862516174298,
"density_atomic": 0.05420531842015546,
"volume": 2877.9463814014543,
"volume_molar": 11.109870646495002,
"formula_full": "Cd28 Te28 Cl32 O68",
"formula_reduced": "Cd7Te7Cl8O17",
"formula_anonymous": "A7B7C8D17",
"energy": -746.031705,
"energy_per_atom": -4.7822545192307695,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -679.667705,
"band_gap": 3.3398,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0004588,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:52.438000Z",
"spacegroup": 29
},
{
"id": "mp-736931",
"created_at": "2022-09-04T14:43:58.117691Z",
"structure_string": "Ga1 W12 O40\n1.0\n12.687594 8.974047 0.000000\n-12.687594 8.974047 0.000000\n0.000000 8.937749 12.641598\nGa W O\n1 12 40\ndirect\n0.306306 0.306306 0.558104 Ga\n0.161134 0.022284 0.708466 W\n0.022284 0.161134 0.708466 W\n0.155841 0.155841 0.846632 W\n0.307280 0.172150 0.408042 W\n0.172150 0.307280 0.408042 W\n0.442048 0.442048 0.272761 W\n0.458050 0.172388 0.557328 W\n0.172388 0.458050 0.557328 W\n0.455326 0.305159 0.694842 W\n0.305159 0.455326 0.694842 W\n0.592116 0.443073 0.422339 W\n0.443073 0.592116 0.422339 W\n0.106997 0.887107 0.758469 O\n0.887107 0.106997 0.758469 O\n0.105954 0.105954 0.981796 O\n0.307629 0.087189 0.358166 O\n0.087189 0.307629 0.358166 O\n0.527085 0.527085 0.137498 O\n0.511504 0.090817 0.552941 O\n0.090817 0.511504 0.552941 O\n0.506260 0.306790 0.778920 O\n0.306790 0.506260 0.778920 O\n0.726475 0.529232 0.337256 O\n0.529232 0.726475 0.337256 O\n0.410127 0.179853 0.455285 O\n0.179853 0.410127 0.455285 O\n0.586180 0.308381 0.448273 O\n0.308381 0.586180 0.448273 O\n0.308880 0.072492 0.663348 O\n0.072492 0.308880 0.663348 O\n0.537551 0.537551 0.430507 O\n0.408040 0.408040 0.685824 O\n0.033130 0.033130 0.726805 O\n0.138565 0.028457 0.838398 O\n0.028457 0.138565 0.838398 O\n0.583751 0.416356 0.558871 O\n0.416356 0.583751 0.558871 O\n0.205673 0.076153 0.558825 O\n0.076153 0.205673 0.558825 O\n0.305897 0.202791 0.792426 O\n0.202792 0.305897 0.792426 O\n0.538214 0.435271 0.326432 O\n0.435271 0.538214 0.326432 O\n0.416657 0.307050 0.278436 O\n0.307050 0.416657 0.278436 O\n0.478154 0.198288 0.667067 O\n0.198288 0.478154 0.667067 O\n0.198104 0.198104 0.388633 O\n0.188612 0.188612 0.675075 O\n0.309002 0.309002 0.438832 O\n0.421903 0.303872 0.560487 O\n0.303872 0.421903 0.560487 O\n",
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"elements": [
"Ga",
"W",
"O"
],
"chemical_system": "Ga-O-W",
"density": 1.6819152842497356,
"density_atomic": 0.018410953688785137,
"volume": 2878.721053558701,
"volume_molar": 32.70955357227547,
"formula_full": "Ga1 W12 O40",
"formula_reduced": "Ga(W3O10)4",
"formula_anonymous": "AB12C40",
"energy": -457.15249061,
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"updated_at": "2021-11-28T01:36:22.058000Z",
"spacegroup": 8
},
{
"id": "mp-570539",
"created_at": "2022-09-04T14:46:19.771554Z",
"structure_string": "Rb24 As56\n1.0\n13.397770 0.000000 0.000000\n0.000000 7.797220 0.000000\n0.000000 0.877785 27.559130\nRb As\n24 56\ndirect\n0.950611 0.104926 0.099541 Rb\n0.105037 0.185392 0.264188 Rb\n0.551885 0.187111 0.951759 Rb\n0.948115 0.187111 0.451759 Rb\n0.978604 0.290346 0.626739 Rb\n0.621438 0.586692 0.704834 Rb\n0.894963 0.814608 0.735812 Rb\n0.841309 0.390397 0.934169 Rb\n0.450611 0.895074 0.400459 Rb\n0.605037 0.814608 0.235812 Rb\n0.051885 0.812889 0.548241 Rb\n0.549389 0.104926 0.599541 Rb\n0.049389 0.895074 0.900459 Rb\n0.158691 0.609603 0.065831 Rb\n0.021396 0.709654 0.373261 Rb\n0.121438 0.413308 0.795166 Rb\n0.341309 0.609603 0.565831 Rb\n0.448115 0.812889 0.048241 Rb\n0.878562 0.586692 0.204834 Rb\n0.521396 0.290346 0.126739 Rb\n0.394963 0.185392 0.764188 Rb\n0.378562 0.413308 0.295166 Rb\n0.658691 0.390397 0.434169 Rb\n0.478604 0.709654 0.873261 Rb\n0.392925 0.810585 0.688277 As\n0.802402 0.983016 0.578986 As\n0.841151 0.721362 0.467837 As\n0.687565 0.260548 0.229416 As\n0.892925 0.189415 0.811723 As\n0.196265 0.306222 0.390674 As\n0.803735 0.693778 0.609326 As\n0.283335 0.544159 0.698226 As\n0.187565 0.739452 0.270584 As\n0.158265 0.452411 0.932568 As\n0.341151 0.278638 0.032163 As\n0.868068 0.059926 0.313753 As\n0.331721 0.919974 0.273481 As\n0.791017 0.977488 0.850590 As\n0.124778 0.634878 0.667771 As\n0.582894 0.765360 0.517147 As\n0.716665 0.455841 0.301774 As\n0.107075 0.810585 0.188277 As\n0.302402 0.016984 0.921014 As\n0.303735 0.306222 0.890674 As\n0.917106 0.765360 0.017147 As\n0.770333 0.943213 0.998522 As\n0.708983 0.977488 0.350590 As\n0.208983 0.022512 0.149410 As\n0.696265 0.693778 0.109326 As\n0.131932 0.940074 0.686247 As\n0.631932 0.059926 0.813753 As\n0.841735 0.547589 0.067432 As\n0.291017 0.022512 0.649410 As\n0.607075 0.189415 0.311723 As\n0.831721 0.080026 0.226519 As\n0.875222 0.365122 0.332229 As\n0.812435 0.260548 0.729416 As\n0.668279 0.080026 0.726519 As\n0.341735 0.452411 0.432568 As\n0.624778 0.365122 0.832229 As\n0.417106 0.234640 0.482853 As\n0.658265 0.547589 0.567432 As\n0.375222 0.634878 0.167771 As\n0.082894 0.234640 0.982853 As\n0.229667 0.056787 0.001478 As\n0.334958 0.483988 0.966769 As\n0.197598 0.016984 0.421014 As\n0.216665 0.544159 0.198226 As\n0.168279 0.919974 0.773481 As\n0.312435 0.739452 0.770584 As\n0.665042 0.516012 0.033231 As\n0.658849 0.721362 0.967837 As\n0.270333 0.056787 0.501478 As\n0.158849 0.278638 0.532163 As\n0.729667 0.943213 0.498522 As\n0.697598 0.983016 0.078986 As\n0.368068 0.940074 0.186247 As\n0.165042 0.483988 0.466769 As\n0.834958 0.516012 0.533231 As\n0.783335 0.455841 0.801774 As\n",
"nsites": 80,
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"elements": [
"Rb",
"As"
],
"chemical_system": "As-Rb",
"density": 3.6030596162681365,
"density_atomic": 0.02778767286936226,
"volume": 2878.9744422320905,
"volume_molar": 21.671986669455173,
"formula_full": "Rb24 As56",
"formula_reduced": "Rb3As7",
"formula_anonymous": "A3B7",
"energy": -313.35027233,
"energy_per_atom": -3.9168784041249998,
"energy_above_hull": null,
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"energy_uncorrected": -313.35027233,
"band_gap": 1.5282,
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"updated_at": "2021-11-28T01:37:28.439000Z",
"spacegroup": 14
},
{
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Ga\n0.000000 0.500000 0.500000 Ga\n0.500000 0.000000 0.500000 Ga\n0.500000 0.500000 0.000000 Ga\n0.000000 0.000000 0.000000 Ga\n",
"nsites": 296,
"nelements": 5,
"elements": [
"H",
"C",
"N",
"F",
"Ga"
],
"chemical_system": "C-F-Ga-H-N",
"density": 1.6779555163179558,
"density_atomic": 0.10272895033448651,
"volume": 2881.368874462564,
"volume_molar": 5.862165183613624,
"formula_full": "Ga8 H144 C24 N72 F48",
"formula_reduced": "GaH18C3(N3F2)3",
"formula_anonymous": "AB3C6D9E18",
"energy": -1716.6975900999998,
"energy_per_atom": -5.7996540206081075,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1668.5295901,
"band_gap": 4.9737,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:11.029000Z",
"spacegroup": 205
},
{
"id": "mp-1212777",
"created_at": "2022-09-04T14:41:16.830268Z",
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{
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}