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{
"id": "mp-818295",
"created_at": "2022-09-04T14:44:00.506516Z",
"structure_string": "Fe36 Si24 O100\n1.0\n18.945908 0.000000 0.000000\n0.000000 9.540063 0.000000\n0.000000 3.098812 10.351927\nFe Si O\n36 24 100\ndirect\n0.809809 0.134413 0.330188 Fe\n0.309809 0.865587 0.169812 Fe\n0.190191 0.865587 0.669812 Fe\n0.690191 0.134413 0.830188 Fe\n0.799818 0.485229 0.328122 Fe\n0.299818 0.514771 0.171878 Fe\n0.200182 0.514771 0.671878 Fe\n0.700182 0.485229 0.828122 Fe\n0.805789 0.801905 0.334905 Fe\n0.305789 0.198095 0.165095 Fe\n0.194211 0.198095 0.665095 Fe\n0.694211 0.801905 0.834905 Fe\n0.930043 0.272387 0.454335 Fe\n0.430043 0.727613 0.045665 Fe\n0.069957 0.727613 0.545665 Fe\n0.569957 0.272387 0.954335 Fe\n0.929641 0.581753 0.479965 Fe\n0.429641 0.418247 0.020035 Fe\n0.070359 0.418247 0.520035 Fe\n0.570359 0.581753 0.979965 Fe\n0.925369 0.929571 0.452147 Fe\n0.425369 0.070429 0.047853 Fe\n0.074631 0.070429 0.547853 Fe\n0.574631 0.929571 0.952147 Fe\n0.679711 0.022725 0.183945 Fe\n0.179711 0.977275 0.316055 Fe\n0.320289 0.977275 0.816055 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O\n0.488598 0.554249 0.095267 O\n0.011402 0.554249 0.595267 O\n0.511402 0.445751 0.904733 O\n0.998844 0.793405 0.390775 O\n0.498844 0.206595 0.109225 O\n0.001156 0.206595 0.609225 O\n0.501156 0.793405 0.890775 O\n0.843062 0.077966 0.017338 O\n0.343062 0.922034 0.482662 O\n0.156938 0.922034 0.982662 O\n0.656938 0.077966 0.517338 O\n0.870813 0.343903 0.022574 O\n0.370813 0.656097 0.477426 O\n0.129187 0.656097 0.977426 O\n0.629187 0.343903 0.522574 O\n0.871594 0.806870 0.026562 O\n0.371594 0.193130 0.473438 O\n0.128406 0.193130 0.973438 O\n0.628406 0.806870 0.526562 O\n0.931746 0.551344 0.095434 O\n0.431746 0.448656 0.404566 O\n0.068254 0.448656 0.904566 O\n0.568254 0.551344 0.595434 O\n0.996050 0.768821 0.148624 O\n0.496050 0.231179 0.351376 O\n0.003950 0.231179 0.851376 O\n0.503950 0.768821 0.648624 O\n0.995242 0.297263 0.150998 O\n0.495242 0.702737 0.349002 O\n0.004758 0.702737 0.849002 O\n0.504758 0.297263 0.650998 O\n0.022055 0.021051 0.187292 O\n0.522055 0.978949 0.312708 O\n0.977945 0.978949 0.812708 O\n0.477945 0.021051 0.687292 O\n",
"nsites": 160,
"nelements": 3,
"elements": [
"Fe",
"Si",
"O"
],
"chemical_system": "Fe-O-Si",
"density": 3.8023532090643704,
"density_atomic": 0.08551299455658891,
"volume": 1871.060659606754,
"volume_molar": 7.042369164156448,
"formula_full": "Fe36 Si24 O100",
"formula_reduced": "Fe9Si6O25",
"formula_anonymous": "A6B9C25",
"energy": -1298.7286172299996,
"energy_per_atom": -8.117053857687498,
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"energy_uncorrected": -1148.81261723,
"band_gap": 1.2425000000000002,
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"is_magnetic": true,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:36:10.672000Z",
"spacegroup": 14
},
{
"id": "mp-706492",
"created_at": "2022-09-04T14:43:58.170149Z",
"structure_string": "Mn19 Fe17 O48\n1.0\n3.067049 5.329030 0.000000\n-3.067049 5.329030 0.000000\n0.000000 0.100167 30.076997\nMn Fe O\n19 17 48\ndirect\n0.833994 0.833994 0.227576 Mn\n0.668846 0.668846 0.332806 Mn\n0.499192 0.499192 0.249157 Mn\n0.500882 0.500882 0.436977 Mn\n0.165510 0.165510 0.395828 Mn\n0.833606 0.833606 0.416781 Mn\n0.834490 0.834490 0.604172 Mn\n0.331154 0.331154 0.667194 Mn\n0.499118 0.499118 0.563023 Mn\n0.166006 0.166006 0.772424 Mn\n0.166394 0.166394 0.583219 Mn\n0.666607 0.666607 0.833949 Mn\n0.498849 0.498849 0.938419 Mn\n0.500808 0.500808 0.750843 Mn\n0.501151 0.501151 0.061581 Mn\n0.000000 0.000000 0.000000 Mn\n0.167326 0.167326 0.894288 Mn\n0.832674 0.832674 0.105712 Mn\n0.333393 0.333393 0.166051 Mn\n0.164287 0.164287 0.271844 Fe\n0.665306 0.163688 0.333550 Fe\n0.000000 0.000000 0.500000 Fe\n0.163688 0.665306 0.333550 Fe\n0.000000 0.500000 0.500000 Fe\n0.500000 0.000000 0.500000 Fe\n0.334694 0.836312 0.666450 Fe\n0.836312 0.334694 0.666450 Fe\n0.665757 0.170385 0.833263 Fe\n0.170385 0.665757 0.833263 Fe\n0.833280 0.833280 0.916511 Fe\n0.000000 0.500000 0.000000 Fe\n0.835713 0.835713 0.728156 Fe\n0.500000 0.000000 0.000000 Fe\n0.166720 0.166720 0.083489 Fe\n0.334243 0.829615 0.166737 Fe\n0.829615 0.334243 0.166737 Fe\n0.825854 0.322300 0.294454 O\n0.503065 0.503065 0.366534 O\n0.322300 0.825854 0.294454 O\n0.338649 0.338649 0.294127 O\n0.139155 0.679807 0.462823 O\n0.976916 0.976916 0.375181 O\n0.831843 0.831843 0.297766 O\n0.997190 0.528987 0.372633 O\n0.831415 0.831415 0.534943 O\n0.679807 0.139155 0.462823 O\n0.688725 0.688725 0.458016 O\n0.528987 0.997190 0.372633 O\n0.471013 0.002810 0.627367 O\n0.311275 0.311275 0.541984 O\n0.320193 0.860845 0.537177 O\n0.168585 0.168585 0.465057 O\n0.002810 0.471013 0.627367 O\n0.168157 0.168157 0.702234 O\n0.860845 0.320193 0.537177 O\n0.023084 0.023084 0.624819 O\n0.806999 0.355462 0.798245 O\n0.661351 0.661351 0.705873 O\n0.677700 0.174146 0.705546 O\n0.496935 0.496935 0.633466 O\n0.355462 0.806999 0.798245 O\n0.485728 0.485728 0.870257 O\n0.348159 0.348159 0.795245 O\n0.174146 0.677700 0.705546 O\n0.128568 0.693387 0.961679 O\n0.979796 0.979796 0.872928 O\n0.846882 0.846882 0.792247 O\n0.974117 0.540625 0.871305 O\n0.818870 0.818870 0.036949 O\n0.693387 0.128568 0.961679 O\n0.685328 0.685328 0.959639 O\n0.540625 0.974117 0.871305 O\n0.459375 0.025883 0.128695 O\n0.314672 0.314672 0.040361 O\n0.181130 0.181130 0.963051 O\n0.153118 0.153118 0.207753 O\n0.306613 0.871432 0.038321 O\n0.025883 0.459375 0.128695 O\n0.020204 0.020204 0.127072 O\n0.871432 0.306613 0.038321 O\n0.651841 0.651841 0.204755 O\n0.644538 0.193001 0.201755 O\n0.514272 0.514272 0.129743 O\n0.193001 0.644538 0.201755 O\n",
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"elements": [
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"density": 4.663448385236092,
"density_atomic": 0.08543698977376366,
"volume": 983.1807068862234,
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"formula_full": "Mn19 Fe17 O48",
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"formula_anonymous": "A17B19C48",
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"updated_at": "2021-11-28T01:36:08.315000Z",
"spacegroup": 12
},
{
"id": "mp-1196033",
"created_at": "2022-09-04T14:42:00.442280Z",
"structure_string": "Ba4 Mn36 V24 O104\n1.0\n12.951741 0.000000 0.000000\n0.000000 12.951741 0.000000\n0.000000 0.000000 12.951741\nBa Mn V O\n4 36 24 104\ndirect\n-0.000000 0.500000 0.500000 Ba\n-0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.000000 Ba\n0.500000 0.000000 0.500000 Ba\n0.321206 0.821206 0.678794 Mn\n0.678794 0.321206 0.821206 Mn\n0.178794 0.178794 0.178794 Mn\n0.821206 0.678794 0.321206 Mn\n0.678794 0.178794 0.321206 Mn\n0.321206 0.678794 0.178794 Mn\n0.821206 0.821206 0.821206 Mn\n0.178794 0.321206 0.678794 Mn\n0.500000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n-0.000000 0.000000 0.500000 Mn\n-0.000000 0.500000 0.000000 Mn\n0.309126 0.000802 0.839602 Mn\n0.690874 0.500802 0.660398 Mn\n0.190874 0.999198 0.339602 Mn\n0.809126 0.499198 0.160398 Mn\n0.839602 0.309126 0.000802 Mn\n0.660398 0.690874 0.500802 Mn\n0.339602 0.190874 0.999198 Mn\n0.160398 0.809126 0.499198 Mn\n0.000802 0.839602 0.309126 Mn\n0.500802 0.660398 0.690874 Mn\n0.999198 0.339602 0.190874 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0.406062 V\n0.093938 0.254800 0.925084 V\n0.593938 0.245200 0.074916 V\n0.906062 0.754800 0.574916 V\n0.406062 0.745200 0.425084 V\n0.145275 0.978331 0.830215 O\n0.854725 0.478331 0.669785 O\n0.354725 0.021669 0.330215 O\n0.645275 0.521669 0.169785 O\n0.830215 0.145275 0.978331 O\n0.669785 0.854725 0.478331 O\n0.330215 0.354725 0.021669 O\n0.169785 0.645275 0.521669 O\n0.978331 0.830215 0.145275 O\n0.478331 0.669785 0.854725 O\n0.021669 0.330215 0.354725 O\n0.521669 0.169785 0.645275 O\n0.854725 0.021669 0.169785 O\n0.145275 0.521669 0.330215 O\n0.645275 0.978331 0.669785 O\n0.354725 0.478331 0.830215 O\n0.169785 0.854725 0.021669 O\n0.330215 0.145275 0.521669 O\n0.669785 0.645275 0.978331 O\n0.830215 0.354725 0.478331 O\n0.021669 0.169785 0.854725 O\n0.521669 0.330215 0.145275 O\n0.978331 0.669785 0.645275 O\n0.478331 0.830215 0.354725 O\n0.320200 0.992014 0.672953 O\n0.679800 0.492014 0.827047 O\n0.179800 0.007986 0.172953 O\n0.820200 0.507986 0.327047 O\n0.672953 0.320200 0.992014 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"elements": [
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"updated_at": "2021-11-28T01:38:08.014000Z",
"spacegroup": 1
},
{
"id": "mp-1245168",
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}