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{
"id": "mp-1521282",
"created_at": "2022-09-04T14:40:43.279361Z",
"structure_string": "Sr8 Tb4 Zr4 O24\n1.0\n8.545617 -0.000000 -0.000000\n-0.000000 8.545617 -0.000000\n-0.000000 0.000000 8.545617\nSr Tb Zr O\n8 4 4 24\ndirect\n0.500000 0.500000 0.500000 Sr\n0.000000 -0.000000 -0.000000 Sr\n0.000000 -0.000000 0.500000 Sr\n0.000000 0.500000 -0.000000 Sr\n0.500000 -0.000000 -0.000000 Sr\n0.500000 0.500000 -0.000000 Sr\n0.500000 -0.000000 0.500000 Sr\n0.000000 0.500000 0.500000 Sr\n0.750000 0.750000 0.750000 Tb\n0.750000 0.250000 0.250000 Tb\n0.250000 0.750000 0.250000 Tb\n0.250000 0.250000 0.750000 Tb\n0.250000 0.250000 0.250000 Zr\n0.250000 0.750000 0.750000 Zr\n0.750000 0.250000 0.750000 Zr\n0.750000 0.750000 0.250000 Zr\n0.214054 0.293009 0.491567 O\n0.214054 0.706991 0.508433 O\n0.785946 0.293009 0.508433 O\n0.785946 0.706991 0.491567 O\n0.293009 0.491567 0.214054 O\n0.706991 0.508433 0.214054 O\n0.293009 0.508433 0.785946 O\n0.706991 0.491567 0.785946 O\n0.491567 0.214054 0.293009 O\n0.508433 0.214054 0.706991 O\n0.508433 0.785946 0.293009 O\n0.491567 0.785946 0.706991 O\n0.285946 0.206991 0.008433 O\n0.285946 0.793009 0.991567 O\n0.714054 0.206991 0.991567 O\n0.714054 0.793009 0.008433 O\n0.206991 0.008433 0.285946 O\n0.793009 0.991567 0.285946 O\n0.206991 0.991567 0.714054 O\n0.793009 0.008433 0.714054 O\n0.008433 0.285946 0.206991 O\n0.991567 0.285946 0.793009 O\n0.991567 0.714054 0.206991 O\n0.008433 0.714054 0.793009 O\n",
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{
"id": "mp-1227373",
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"structure_string": "Ca3 Al6 Si6 Cl6 O24\n1.0\n6.431223 -7.085230 0.000000\n6.431223 7.085230 0.000000\n-1.374522 0.000000 9.469520\nCa Al Si Cl O\n3 6 6 6 24\ndirect\n0.770220 0.770220 0.770220 Ca\n0.234987 0.234987 0.234987 Ca\n0.984912 0.984912 0.984912 Ca\n0.667567 0.105966 0.886695 Al\n0.886695 0.105966 0.667567 Al\n0.105966 0.886695 0.667567 Al\n0.105966 0.667567 0.886695 Al\n0.886695 0.667567 0.105966 Al\n0.667567 0.886695 0.105966 Al\n0.324336 0.898691 0.110914 Si\n0.110914 0.898691 0.324336 Si\n0.898691 0.110914 0.324336 Si\n0.898691 0.324336 0.110914 Si\n0.110914 0.324336 0.898691 Si\n0.324336 0.110914 0.898691 Si\n0.546220 0.739041 0.546220 Cl\n0.739041 0.546220 0.546220 Cl\n0.546220 0.546220 0.739041 Cl\n0.455430 0.257145 0.455430 Cl\n0.257145 0.455430 0.455430 Cl\n0.455430 0.455430 0.257145 Cl\n0.714852 0.092012 0.714852 O\n0.092012 0.714852 0.714852 O\n0.714852 0.714852 0.092012 O\n0.269408 0.910161 0.269408 O\n0.910161 0.269408 0.269408 O\n0.269408 0.269408 0.910161 O\n0.943160 0.726071 0.943160 O\n0.726071 0.943160 0.943160 O\n0.943160 0.943160 0.726071 O\n0.057059 0.280677 0.057059 O\n0.280677 0.057059 0.057059 O\n0.057059 0.057059 0.280677 O\n0.122277 0.490664 0.896126 O\n0.896126 0.490664 0.122277 O\n0.490664 0.896126 0.122277 O\n0.490664 0.122277 0.896126 O\n0.896126 0.122277 0.490664 O\n0.122277 0.896126 0.490664 O\n0.231283 0.001731 0.780010 O\n0.780010 0.001731 0.231283 O\n0.001731 0.780010 0.231283 O\n0.001731 0.231283 0.780010 O\n0.780010 0.231283 0.001731 O\n0.231283 0.780010 0.001731 O\n",
"nsites": 45,
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],
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"density": 2.0152606971687366,
"density_atomic": 0.05214432270225844,
"volume": 862.9894429149617,
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"formula_full": "Ca3 Al6 Si6 Cl6 O24",
"formula_reduced": "CaAl2Si2(ClO4)2",
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"spacegroup": 160
},
{
"id": "mp-1234154",
"created_at": "2022-09-04T14:40:43.267916Z",
"structure_string": "Mg1 Au4 Se4 Cl4 O12\n1.0\n5.255013 0.212361 0.404760\n0.966892 9.933195 1.594917\n0.724760 -0.084663 11.396044\nMg Au Se Cl O\n1 4 4 4 12\ndirect\n0.528712 0.524489 0.933528 Mg\n0.017129 0.593832 0.159012 Au\n0.959794 0.016979 0.004622 Au\n0.185745 0.373856 0.733252 Au\n0.016538 0.969242 0.501560 Au\n0.777095 0.883884 0.275339 Se\n0.023387 0.742132 0.882386 Se\n0.866532 0.293149 0.124608 Se\n0.223450 0.084249 0.717672 Se\n0.431246 0.542001 0.729655 Cl\n0.769861 0.520270 0.329981 Cl\n0.273630 0.141596 0.447733 Cl\n0.767808 0.794903 0.552539 Cl\n0.697394 0.004056 0.153521 O\n0.642764 0.360635 0.032927 O\n0.033736 0.775268 0.212460 O\n0.085891 0.186181 0.038263 O\n0.090011 0.414202 0.096665 O\n0.821772 0.853340 0.968461 O\n0.228140 0.656271 -0.003721 O\n0.978687 0.216596 0.731025 O\n0.981127 0.979627 0.325328 O\n0.810733 0.634439 0.885909 O\n0.242613 0.005663 0.865173 O\n0.046206 0.964393 0.677103 O\n",
"nsites": 25,
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"elements": [
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"Se",
"Cl",
"O"
],
"chemical_system": "Au-Cl-Mg-O-Se",
"density": 4.11054293032483,
"density_atomic": 0.04233478571861312,
"volume": 590.5309209822781,
"volume_molar": 14.225041317150863,
"formula_full": "Mg1 Au4 Se4 Cl4 O12",
"formula_reduced": "MgAu4Se4(ClO3)4",
"formula_anonymous": "AB4C4D4E12",
"energy": -122.04055462,
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"updated_at": "2021-11-28T01:35:09.174000Z",
"spacegroup": 1
},
{
"id": "mp-681150",
"created_at": "2022-09-04T14:40:43.280989Z",
"structure_string": "Pu20 Rh12\n1.0\n11.153057 0.000000 0.000000\n0.000000 11.153057 0.000000\n0.000000 0.000000 5.635476\nPu Rh\n20 12\ndirect\n0.500000 0.500000 0.500000 Pu\n0.500000 0.500000 0.000000 Pu\n0.000000 0.000000 0.500000 Pu\n0.000000 0.000000 0.000000 Pu\n0.781375 0.584283 0.327200 Pu\n0.218625 0.584283 0.827200 Pu\n0.718625 0.915717 0.672800 Pu\n0.718625 0.084283 0.172800 Pu\n0.218625 0.415717 0.327200 Pu\n0.781375 0.415717 0.827200 Pu\n0.281375 0.084283 0.672800 Pu\n0.281375 0.915717 0.172800 Pu\n0.415717 0.781375 0.672800 Pu\n0.415717 0.218625 0.172800 Pu\n0.915717 0.281375 0.327200 Pu\n0.915717 0.718625 0.827200 Pu\n0.584283 0.218625 0.672800 Pu\n0.584283 0.781375 0.172800 Pu\n0.084283 0.718625 0.327200 Pu\n0.084283 0.281375 0.827200 Pu\n0.500000 0.000000 0.384855 Rh\n0.500000 0.000000 0.884855 Rh\n0.000000 0.500000 0.615145 Rh\n0.000000 0.500000 0.115145 Rh\n0.664961 0.664961 0.750000 Rh\n0.335039 0.664961 0.250000 Rh\n0.835039 0.835039 0.250000 Rh\n0.835039 0.164961 0.750000 Rh\n0.335039 0.335039 0.750000 Rh\n0.664961 0.335039 0.250000 Rh\n0.164961 0.164961 0.250000 Rh\n0.164961 0.835039 0.750000 Rh\n",
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"elements": [
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"formula_full": "Pu20 Rh12",
"formula_reduced": "Pu5Rh3",
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"energy": -385.62698592,
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"updated_at": "2021-11-28T01:35:06.569000Z",
"spacegroup": 130
},
{
"id": "mp-31363",
"created_at": "2022-09-04T14:40:43.290767Z",
"structure_string": "K2 Ta1 Cl6\n1.0\n0.000000 5.056472 5.056472\n5.056472 0.000000 5.056472\n5.056472 5.056472 0.000000\nK Ta Cl\n2 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 K\n0.000000 0.000000 0.000000 Ta\n0.760768 0.760768 0.239232 Cl\n0.239232 0.760768 0.239232 Cl\n0.239232 0.760768 0.760768 Cl\n0.239232 0.239232 0.760768 Cl\n0.760768 0.239232 0.239232 Cl\n0.760768 0.239232 0.760768 Cl\n",
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"elements": [
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],
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"density": 3.0303425758162374,
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"volume": 258.5668327917378,
"volume_molar": 17.30139847710254,
"formula_full": "K2 Ta1 Cl6",
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"energy": -43.23345227,
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"spacegroup": 225
},
{
"id": "mp-1206829",
"created_at": "2022-09-04T14:40:43.306321Z",
"structure_string": "Mn2 Fe2 Ge2\n1.0\n-2.050397 -3.551392 0.000000\n-2.050397 3.551392 0.000000\n0.000000 0.000000 -5.046899\nMn Fe Ge\n2 2 2\ndirect\n0.000000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.666667 0.333333 0.250000 Fe\n0.333333 0.666667 0.750000 Fe\n0.666667 0.333333 0.750000 Ge\n0.333333 0.666667 0.250000 Ge\n",
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"volume": 73.50064987925911,
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"formula_full": "Mn2 Fe2 Ge2",
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{
"id": "mp-771089",
"created_at": "2022-09-04T14:40:43.311508Z",
"structure_string": "Li4 Mn1 Fe5 O12\n1.0\n4.429385 2.565716 0.000000\n-4.429385 2.565716 0.000000\n0.000000 0.121929 10.222172\nLi Mn Fe O\n4 1 5 12\ndirect\n0.636512 0.151894 0.250851 Li\n0.848106 0.363488 0.749149 Li\n0.147530 0.648810 0.248598 Li\n0.351190 0.852470 0.751402 Li\n0.999435 0.000565 0.500000 Mn\n0.838221 0.161779 0.000000 Fe\n0.337613 0.662387 0.500000 Fe\n0.662847 0.337153 0.500000 Fe\n0.165341 0.834659 0.000000 Fe\n0.501627 0.498373 0.000000 Fe\n0.678813 0.009574 0.607540 O\n0.990426 0.321187 0.392460 O\n0.500904 0.154744 0.894983 O\n0.169616 0.527910 0.895124 O\n0.845256 0.499096 0.105017 O\n0.173529 0.151752 0.098075 O\n0.472090 0.830384 0.104876 O\n0.008785 0.678643 0.606587 O\n0.314135 0.314831 0.599243 O\n0.321357 0.991215 0.393413 O\n0.685169 0.685865 0.400757 O\n0.848248 0.826471 0.901925 O\n",
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{
"id": "mp-1233672",
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"structure_string": "Mg1 V4 Cu3 O12\n1.0\n6.014569 0.007286 -2.122360\n-3.005020 5.191638 -2.133743\n0.004481 -0.006286 6.379637\nMg V Cu O\n1 4 3 12\ndirect\n0.999977 0.999926 0.999986 Mg\n0.500021 0.500105 0.500089 V\n0.999935 0.499870 0.999924 V\n0.000088 0.000107 0.500154 V\n0.500029 0.000059 0.999969 V\n0.999926 0.499891 0.499923 Cu\n0.500020 0.499991 0.000005 Cu\n0.500002 0.999975 0.499982 Cu\n0.123832 0.816624 0.292854 O\n0.822581 0.698461 0.527310 O\n0.299724 0.473630 0.176565 O\n0.184278 0.705794 0.877765 O\n0.700326 0.526454 0.823475 O\n0.177421 0.301487 0.472632 O\n0.691289 0.876293 0.171652 O\n0.308763 0.123748 0.828398 O\n0.815721 0.294210 0.122259 O\n0.519086 0.824737 0.700851 O\n0.480868 0.175233 0.299091 O\n0.876114 0.183406 0.707116 O\n",
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{
"id": "mp-865374",
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"structure_string": "Tm2 Os1 Pd1\n1.0\n0.000000 3.406666 3.406666\n3.406666 0.000000 3.406666\n3.406666 3.406666 0.000000\nTm Os Pd\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Tm\n0.250000 0.250000 0.250000 Tm\n0.500000 0.500000 0.500000 Os\n0.000000 0.000000 0.000000 Pd\n",
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{
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"created_at": "2022-09-04T14:40:43.280680Z",
"structure_string": "Rb4 Ag2 Au6 I16\n1.0\n3.834176 6.878379 0.000000\n-3.834176 6.878379 0.000000\n0.000000 4.395193 21.518365\nRb Ag Au I\n4 2 6 16\ndirect\n0.326666 0.265621 0.595756 Rb\n0.265621 0.326666 0.095756 Rb\n0.673334 0.734379 0.404244 Rb\n0.734379 0.673334 0.904244 Rb\n0.982866 0.017134 0.250000 Ag\n0.017134 0.982866 0.750000 Ag\n0.402028 0.404200 0.800835 Au\n0.597972 0.595800 0.199165 Au\n0.000000 0.000000 0.000000 Au\n0.595800 0.597972 0.699165 Au\n0.404200 0.402028 0.300835 Au\n0.000000 0.000000 0.500000 Au\n0.594683 0.065089 0.249492 I\n0.157646 0.221758 0.439657 I\n0.065089 0.594683 0.749492 I\n0.190778 0.735461 0.353590 I\n0.778242 0.842354 0.060343 I\n0.809222 0.264539 0.646410 I\n0.327288 0.772074 0.562847 I\n0.221758 0.157646 0.939657 I\n0.934911 0.405317 0.250508 I\n0.772074 0.327288 0.062847 I\n0.842354 0.778242 0.560343 I\n0.672712 0.227926 0.437153 I\n0.264539 0.809222 0.146410 I\n0.227926 0.672712 0.937153 I\n0.405317 0.934911 0.750508 I\n0.735461 0.190778 0.853590 I\n",
"nsites": 28,
"nelements": 4,
"elements": [
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"Au",
"I"
],
"chemical_system": "Ag-Au-I-Rb",
"density": 5.515425759030051,
"density_atomic": 0.024669515464639063,
"volume": 1135.0040514632242,
"volume_molar": 24.4112648610065,
"formula_full": "Rb4 Ag2 Au6 I16",
"formula_reduced": "Rb2AgAu3I8",
"formula_anonymous": "AB2C3D8",
"energy": -74.86186323999999,
"energy_per_atom": -2.6736379728571427,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -68.79786324,
"band_gap": 0.6345000000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.85e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:10.217000Z",
"spacegroup": 15
},
{
"id": "mp-1393223",
"created_at": "2022-09-04T14:40:43.296042Z",
"structure_string": "Mg2 Fe4 O10\n1.0\n3.321280 -0.000001 -0.000002\n-0.000001 5.041698 -0.000862\n-0.000010 -0.002283 11.600383\nMg Fe O\n2 4 10\ndirect\n0.749999 0.867244 0.249814 Mg\n0.249999 0.132722 0.750068 Mg\n0.249999 0.417210 0.101660 Fe\n0.750000 0.582957 0.898367 Fe\n0.750001 0.582628 0.601712 Fe\n0.249998 0.417211 0.398305 Fe\n0.750000 0.417680 0.749991 O\n0.249998 0.582335 0.250028 O\n0.750001 0.613661 0.069845 O\n0.250000 0.386559 0.930241 O\n0.749999 0.613461 0.430340 O\n0.249999 0.386303 0.569728 O\n0.250001 0.074067 0.342726 O\n0.749999 0.925829 0.657219 O\n0.750000 0.926083 0.842829 O\n0.250001 0.074052 0.157127 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mg",
"Fe",
"O"
],
"chemical_system": "Fe-Mg-O",
"density": 3.692853912088294,
"density_atomic": 0.08236929542722936,
"volume": 194.2471392648428,
"volume_molar": 7.311147593001289,
"formula_full": "Mg2 Fe4 O10",
"formula_reduced": "MgFe2O5",
"formula_anonymous": "AB2C5",
"energy": -112.63248573,
"energy_per_atom": -7.039530358125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -96.73848573,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0021187,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:06.572000Z",
"spacegroup": 59
},
{
"id": "mp-31508",
"created_at": "2022-09-04T14:40:43.304764Z",
"structure_string": "K4 Pb8 Br20\n1.0\n8.634047 0.000000 0.000000\n0.000000 9.384860 0.000000\n0.000000 0.054964 13.336802\nK Pb Br\n4 8 20\ndirect\n0.550918 0.490325 0.327280 K\n0.050918 0.509675 0.172720 K\n0.449082 0.509675 0.672720 K\n0.949082 0.490325 0.827280 K\n0.490970 0.986329 0.324706 Pb\n0.565369 0.744075 0.004118 Pb\n0.065369 0.255925 0.495882 Pb\n0.434631 0.255925 0.995882 Pb\n0.934631 0.744075 0.504118 Pb\n0.009030 0.986329 0.824706 Pb\n0.509030 0.013671 0.675294 Pb\n0.990970 0.013671 0.175294 Pb\n0.314978 0.235246 0.216540 Br\n0.647942 0.236906 0.811658 Br\n0.147942 0.763094 0.688342 Br\n0.352058 0.763094 0.188342 Br\n0.852058 0.236906 0.311658 Br\n0.685022 0.764754 0.783460 Br\n0.185022 0.235246 0.716540 Br\n0.542260 0.780458 0.502909 Br\n0.662066 0.039862 0.102105 Br\n0.162066 0.960138 0.397895 Br\n0.337934 0.960138 0.897895 Br\n0.837934 0.039862 0.602105 Br\n0.457740 0.219542 0.497091 Br\n0.042260 0.219542 0.997091 Br\n0.820772 0.460687 0.579275 Br\n0.957740 0.780458 0.002909 Br\n0.679228 0.460687 0.079275 Br\n0.179228 0.539313 0.420725 Br\n0.320772 0.539313 0.920725 Br\n0.814978 0.764754 0.283460 Br\n",
"nsites": 32,
"nelements": 3,
"elements": [
"K",
"Pb",
"Br"
],
"chemical_system": "Br-K-Pb",
"density": 5.242923569255034,
"density_atomic": 0.02961120411028612,
"volume": 1080.6720280883167,
"volume_molar": 20.337372089195366,
"formula_full": "K4 Pb8 Br20",
"formula_reduced": "KPb2Br5",
"formula_anonymous": "AB2C5",
"energy": -114.14450836,
"energy_per_atom": -3.56701588625,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -103.46450836,
"band_gap": 3.0024,
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"is_magnetic": false,
"total_magnetization": 0.0003582,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:10.559000Z",
"spacegroup": 14
}
]
}