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{
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{
"id": "mp-9741",
"created_at": "2022-09-04T14:39:11.926373Z",
"structure_string": "Na3 Cd2 Ir1 O6\n1.0\n4.997902 2.897318 0.000000\n-4.997902 2.897318 0.000000\n0.000000 1.993904 5.382370\nNa Cd Ir O\n3 2 1 6\ndirect\n0.500000 0.500000 0.500000 Na\n0.164420 0.835580 0.500000 Na\n0.835580 0.164420 0.500000 Na\n0.332600 0.667400 0.000000 Cd\n0.667400 0.332600 0.000000 Cd\n0.000000 0.000000 0.000000 Ir\n0.218707 0.218707 0.204779 O\n0.781293 0.781293 0.795221 O\n0.640935 0.929754 0.214669 O\n0.070246 0.359065 0.785331 O\n0.929754 0.640935 0.214669 O\n0.359065 0.070246 0.785331 O\n",
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"formula_full": "Na3 Cd2 Ir1 O6",
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{
"id": "mp-1176455",
"created_at": "2022-09-04T14:39:12.259650Z",
"structure_string": "Mn3 P6 W1 O24\n1.0\n7.614576 -4.257317 0.000000\n7.614576 4.257317 0.000000\n5.234306 0.000000 6.979151\nMn P W O\n3 6 1 24\ndirect\n0.143377 0.143377 0.143377 Mn\n0.358239 0.358239 0.358239 Mn\n0.644701 0.644701 0.644701 Mn\n0.749209 0.037376 0.457369 P\n0.037376 0.457369 0.749209 P\n0.457369 0.749209 0.037376 P\n0.524319 0.262445 0.967860 P\n0.967860 0.524319 0.262445 P\n0.262445 0.967860 0.524319 P\n0.859427 0.859427 0.859427 W\n0.272297 0.143952 0.512899 O\n0.512899 0.272297 0.143952 O\n0.928685 0.057478 0.280442 O\n0.143952 0.512899 0.272297 O\n0.572169 0.219743 0.445088 O\n0.779427 0.002136 0.638249 O\n0.057478 0.280442 0.928685 O\n0.219743 0.445088 0.572169 O\n0.445088 0.572169 0.219743 O\n0.357333 0.228964 0.989060 O\n0.709965 0.078861 0.938247 O\n0.989060 0.357333 0.228964 O\n0.002136 0.638249 0.779427 O\n0.280442 0.928685 0.057478 O\n0.638249 0.779427 0.002136 O\n0.556843 0.429930 0.781422 O\n0.781422 0.556843 0.429930 O\n0.938247 0.709965 0.078861 O\n0.228964 0.989060 0.357333 O\n0.429930 0.781422 0.556843 O\n0.859787 0.485265 0.727436 O\n0.078861 0.938247 0.709965 O\n0.485265 0.727436 0.859787 O\n0.727436 0.859787 0.485265 O\n",
"nsites": 34,
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"elements": [
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],
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"density": 3.37058735512908,
"density_atomic": 0.07513886177866824,
"volume": 452.49554218896253,
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"formula_full": "Mn3 P6 W1 O24",
"formula_reduced": "Mn3P6WO24",
"formula_anonymous": "AB3C6D24",
"energy": -271.40876529,
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"updated_at": "2021-11-28T01:34:25.393000Z",
"spacegroup": 146
},
{
"id": "mp-1408906",
"created_at": "2022-09-04T14:39:12.194092Z",
"structure_string": "Mg1 Mn4 O8\n1.0\n-5.279668 0.000000 0.000000\n1.807911 5.531635 0.000000\n-0.045743 -2.897729 -5.226537\nMg Mn O\n1 4 8\ndirect\n0.500000 0.000000 0.000000 Mg\n0.958058 0.741460 0.742809 Mn\n0.002198 0.747801 0.253744 Mn\n0.041942 0.258540 0.257191 Mn\n0.997802 0.252199 0.746256 Mn\n0.781048 0.365816 0.865121 O\n0.795579 0.908557 0.335022 O\n0.819244 0.373725 0.392899 O\n0.784266 0.877834 0.903018 O\n0.180756 0.626275 0.607101 O\n0.215734 0.122166 0.096982 O\n0.218952 0.634184 0.134879 O\n0.204421 0.091443 0.664978 O\n",
"nsites": 13,
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"elements": [
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"Mn",
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],
"chemical_system": "Mg-Mn-O",
"density": 4.047427010928092,
"density_atomic": 0.08516657718807144,
"volume": 152.64203903947427,
"volume_molar": 7.071014192224071,
"formula_full": "Mg1 Mn4 O8",
"formula_reduced": "MgMn4O8",
"formula_anonymous": "AB4C8",
"energy": -76.75960942,
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{
"id": "mp-562004",
"created_at": "2022-09-04T14:39:12.198071Z",
"structure_string": "Ca4 Co8 Te12 Cl8 O32\n1.0\n9.291518 0.000000 0.000000\n0.000000 6.594132 0.000000\n0.000000 5.410614 18.390848\nCa Co Te Cl O\n4 8 12 8 32\ndirect\n0.113673 0.509713 0.730959 Ca\n0.386327 0.509713 0.230959 Ca\n0.886327 0.490287 0.269041 Ca\n0.613673 0.490287 0.769041 Ca\n0.243769 0.063888 0.323179 Co\n0.756231 0.936112 0.676821 Co\n0.457610 0.191688 0.680000 Co\n0.957610 0.808312 0.820000 Co\n0.256231 0.063888 0.823179 Co\n0.542390 0.808312 0.320000 Co\n0.042390 0.191688 0.180000 Co\n0.743769 0.936112 0.176821 Co\n0.296307 0.542499 0.891386 Te\n0.080897 0.777016 0.111704 Te\n0.392050 0.091636 0.138917 Te\n0.107950 0.091636 0.638917 Te\n0.419103 0.777016 0.611704 Te\n0.607950 0.908364 0.861083 Te\n0.580897 0.222984 0.388296 Te\n0.892050 0.908364 0.361083 Te\n0.919103 0.222984 0.888296 Te\n0.796307 0.457501 0.608614 Te\n0.703693 0.457501 0.108614 Te\n0.203693 0.542499 0.391386 Te\n0.675476 0.095890 0.046068 Cl\n0.824524 0.095890 0.546068 Cl\n0.324524 0.904110 0.953932 Cl\n0.109432 0.256545 0.049464 Cl\n0.175476 0.904110 0.453932 Cl\n0.609432 0.743455 0.450536 Cl\n0.390568 0.256545 0.549464 Cl\n0.890568 0.743455 0.950536 Cl\n0.012584 0.625404 0.354007 O\n0.268188 0.173318 0.206373 O\n0.806734 0.235543 0.175108 O\n0.231812 0.173318 0.706373 O\n0.021900 0.101232 0.824340 O\n0.228888 0.804156 0.649252 O\n0.979806 0.903824 0.704607 O\n0.512584 0.374596 0.145993 O\n0.736825 0.635087 0.169515 O\n0.057104 0.503066 0.177093 O\n0.728888 0.195844 0.850748 O\n0.020194 0.096176 0.295393 O\n0.768188 0.826682 0.293627 O\n0.193266 0.764457 0.824892 O\n0.271112 0.804156 0.149252 O\n0.693266 0.235543 0.675108 O\n0.978100 0.898768 0.175660 O\n0.236825 0.364913 0.330485 O\n0.521900 0.898768 0.675660 O\n0.442896 0.503066 0.677093 O\n0.306734 0.764457 0.324892 O\n0.557104 0.496934 0.322907 O\n0.731812 0.826682 0.793627 O\n0.263175 0.364913 0.830485 O\n0.479806 0.096176 0.795393 O\n0.771112 0.195844 0.350748 O\n0.987416 0.374596 0.645993 O\n0.942896 0.496934 0.822907 O\n0.478100 0.101232 0.324340 O\n0.520194 0.903824 0.204607 O\n0.487416 0.625404 0.854007 O\n0.763175 0.635087 0.669515 O\n",
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"elements": [
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],
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"density": 4.360002084802474,
"density_atomic": 0.056798113329163846,
"volume": 1126.7979911427487,
"volume_molar": 10.60271267304198,
"formula_full": "Ca4 Co8 Te12 Cl8 O32",
"formula_reduced": "CaCo2Te3(ClO4)2",
"formula_anonymous": "AB2C2D3E8",
"energy": -387.64146808,
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"updated_at": "2021-11-28T01:34:37.363000Z",
"spacegroup": 14
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{
"id": "mp-555322",
"created_at": "2022-09-04T14:39:12.199849Z",
"structure_string": "Eu8 Si4 Cl8 O12\n1.0\n-5.614256 5.614256 4.823034\n5.614256 -5.614256 4.823034\n5.614256 5.614256 -4.823034\nEu Si Cl O\n8 4 8 12\ndirect\n0.691788 0.023305 0.169088 Eu\n0.145783 0.477300 0.169088 Eu\n0.854217 0.522700 0.830912 Eu\n0.522700 0.691788 0.668483 Eu\n0.023305 0.854217 0.331517 Eu\n0.308212 0.976695 0.830912 Eu\n0.477300 0.308212 0.331517 Eu\n0.976695 0.145783 0.668483 Eu\n0.317127 0.596990 0.914117 Si\n0.682873 0.403010 0.085883 Si\n0.596990 0.682873 0.279863 Si\n0.403010 0.317127 0.720137 Si\n0.797568 0.797568 0.000000 Cl\n0.095791 0.251959 0.347749 Cl\n0.251959 0.904209 0.156168 Cl\n0.904209 0.748041 0.652251 Cl\n0.750000 0.250000 0.500000 Cl\n0.748041 0.095791 0.843832 Cl\n0.250000 0.750000 0.500000 Cl\n0.202432 0.202432 0.000000 Cl\n0.550763 0.334738 0.885502 O\n0.483284 0.598991 0.375277 O\n0.449237 0.665262 0.114498 O\n0.108007 0.483284 0.884293 O\n0.598991 0.223714 0.115707 O\n0.891993 0.516716 0.115707 O\n0.223714 0.108007 0.624723 O\n0.334738 0.449237 0.783975 O\n0.401009 0.776286 0.884293 O\n0.776286 0.891993 0.375277 O\n0.516716 0.401009 0.624723 O\n0.665262 0.550763 0.216025 O\n",
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"formula_full": "Eu8 Si4 Cl8 O12",
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"spacegroup": 87
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{
"id": "mp-1029288",
"created_at": "2022-09-04T14:39:12.535400Z",
"structure_string": "Mg4 Mn2 N6\n1.0\n2.906817 -4.986377 0.000000\n2.906817 4.986377 0.000000\n0.000000 0.000000 4.965843\nMg Mn N\n4 2 6\ndirect\n0.664200 0.990769 0.529317 Mg\n0.990769 0.664200 0.529317 Mg\n0.335800 0.009231 0.029317 Mg\n0.009231 0.335800 0.029317 Mg\n0.331979 0.331979 0.519719 Mn\n0.668021 0.668021 0.019719 Mn\n0.670033 0.966060 0.098185 N\n0.966060 0.670033 0.098185 N\n0.329967 0.033940 0.598185 N\n0.033940 0.329967 0.598185 N\n0.375521 0.375521 0.153278 N\n0.624479 0.624479 0.653278 N\n",
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"formula_full": "Mg4 Mn2 N6",
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"spacegroup": 36
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{
"id": "mp-1518352",
"created_at": "2022-09-04T14:39:12.046360Z",
"structure_string": "Ca1 Eu1 Zr1 V1 O6\n1.0\n0.000000 -4.015764 -4.015764\n4.015764 0.000000 -4.015764\n4.015764 -4.015764 -0.000000\nCa Eu Zr V O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ca\n0.250000 0.250000 0.250000 Eu\n-0.000000 -0.000000 0.000000 Zr\n0.500000 0.500000 0.500000 V\n0.741636 0.258364 0.258364 O\n0.258364 0.741636 0.741636 O\n0.741636 0.258364 0.741636 O\n0.258364 0.741636 0.258364 O\n0.741636 0.741636 0.258364 O\n0.258364 0.258364 0.741636 O\n",
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"volume_molar": 7.7998355163039825,
"formula_full": "Ca1 Eu1 Zr1 V1 O6",
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{
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"created_at": "2022-09-04T14:39:12.371474Z",
"structure_string": "Ba4 Ca2 Cu2 Bi4 F28\n1.0\n2.774999 7.218921 0.000000\n-2.774999 7.218921 0.000000\n0.000000 0.053257 16.367013\nBa Ca Cu Bi F\n4 2 2 4 28\ndirect\n0.284274 0.087645 0.125830 Ba\n0.087645 0.284274 0.625830 Ba\n0.715726 0.912355 0.874170 Ba\n0.912355 0.715726 0.374170 Ba\n0.571055 0.428945 0.250000 Ca\n0.428945 0.571055 0.750000 Ca\n0.500000 0.500000 0.500000 Cu\n0.500000 0.500000 0.000000 Cu\n0.172535 0.050058 0.379189 Bi\n0.827465 0.949942 0.620811 Bi\n0.050058 0.172535 0.879189 Bi\n0.949942 0.827465 0.120811 Bi\n0.092448 0.862699 0.832003 F\n0.416195 0.884186 0.961079 F\n0.583805 0.115814 0.038921 F\n0.881485 0.600330 0.105010 F\n0.413618 0.629038 0.112198 F\n0.370962 0.586382 0.387802 F\n0.884186 0.416195 0.461079 F\n0.137301 0.907552 0.667997 F\n0.973025 0.363143 0.287139 F\n0.118515 0.399670 0.894990 F\n0.433000 0.810466 0.265300 F\n0.399670 0.118515 0.394990 F\n0.810466 0.433000 0.765300 F\n0.567000 0.189534 0.734700 F\n0.629038 0.413618 0.612198 F\n0.026975 0.636857 0.712861 F\n0.715843 0.138664 0.486977 F\n0.907552 0.137301 0.167997 F\n0.284157 0.861336 0.513023 F\n0.138664 0.715843 0.986977 F\n0.115814 0.583805 0.538921 F\n0.189534 0.567000 0.234700 F\n0.363143 0.973025 0.787139 F\n0.861336 0.284157 0.013023 F\n0.586382 0.370962 0.887802 F\n0.862699 0.092448 0.332003 F\n0.636857 0.026975 0.212861 F\n0.600330 0.881485 0.605010 F\n",
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{
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"created_at": "2022-09-04T14:39:12.201242Z",
"structure_string": "Mg14 V1 Ni1\n1.0\n6.227252 0.000000 -0.000000\n-3.113626 5.392958 0.000000\n-0.000000 0.000000 9.900944\nMg V Ni\n14 1 1\ndirect\n0.164406 0.832202 0.125000 Mg\n0.170705 0.835352 0.625000 Mg\n0.667798 0.335594 0.125000 Mg\n0.664648 0.329295 0.625000 Mg\n0.667798 0.832202 0.125000 Mg\n0.664648 0.835352 0.625000 Mg\n0.324975 0.175025 0.368249 Mg\n0.324975 0.175025 0.881751 Mg\n0.324975 0.649950 0.368249 Mg\n0.324975 0.649950 0.881751 Mg\n0.850050 0.175025 0.368249 Mg\n0.850050 0.175025 0.881751 Mg\n0.833333 0.666667 0.378798 Mg\n0.833333 0.666667 0.871202 Mg\n0.166667 0.333333 0.625000 V\n0.166667 0.333333 0.125000 Ni\n",
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"elements": [
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