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{
"id": "mp-26838",
"created_at": "2022-09-04T14:48:07.736007Z",
"structure_string": "Mo4 P8 O28\n1.0\n8.254853 0.000000 0.000000\n0.000000 6.996723 0.000000\n0.000000 3.152893 9.249974\nMo P O\n4 8 28\ndirect\n0.726411 0.720579 0.490630 Mo\n0.773589 0.720579 0.990630 Mo\n0.273589 0.279421 0.509370 Mo\n0.226411 0.279421 0.009370 Mo\n0.590550 0.456764 0.294075 P\n0.963614 0.935510 0.204487 P\n0.909450 0.456764 0.794075 P\n0.036386 0.064490 0.795513 P\n0.536386 0.935510 0.704487 P\n0.409450 0.543236 0.705925 P\n0.463614 0.064490 0.295513 P\n0.090550 0.543236 0.205925 P\n0.927445 0.533361 0.131873 O\n0.447281 0.139301 0.655115 O\n0.093472 0.411356 0.364944 O\n0.105218 0.773714 0.206717 O\n0.101200 0.102811 0.641596 O\n0.593472 0.588644 0.135056 O\n0.672346 0.925483 0.601127 O\n0.601200 0.897189 0.858404 O\n0.898800 0.897189 0.358404 O\n0.769223 0.500534 0.881469 O\n0.230777 0.499466 0.118531 O\n0.172346 0.074517 0.898873 O\n0.394782 0.773714 0.706717 O\n0.052719 0.139301 0.155115 O\n0.406528 0.411356 0.864944 O\n0.398800 0.102811 0.141596 O\n0.730777 0.500534 0.381469 O\n0.327654 0.074517 0.398873 O\n0.827654 0.925483 0.101127 O\n0.572555 0.533361 0.631873 O\n0.072555 0.466639 0.868127 O\n0.552719 0.860699 0.344885 O\n0.947281 0.860699 0.844885 O\n0.894782 0.226286 0.793283 O\n0.605218 0.226286 0.293283 O\n0.269223 0.499466 0.618531 O\n0.427445 0.466639 0.368127 O\n0.906528 0.588644 0.635056 O\n",
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"formula_full": "Mo4 P8 O28",
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"spacegroup": 14
},
{
"id": "mp-644879",
"created_at": "2022-09-04T14:48:07.753006Z",
"structure_string": "Mg8 Si8 O24\n1.0\n4.990599 0.000000 0.000000\n0.000000 9.063945 0.000000\n0.000000 0.000000 9.345140\nMg Si O\n8 8 24\ndirect\n0.250000 0.272500 0.000000 Mg\n0.250000 0.902636 0.000000 Mg\n0.250000 0.772500 0.500000 Mg\n0.750000 0.597364 0.500000 Mg\n0.750000 0.727500 0.000000 Mg\n0.750000 0.097364 0.000000 Mg\n0.750000 0.227500 0.500000 Mg\n0.250000 0.402636 0.500000 Mg\n0.329397 0.591515 0.206106 Si\n0.329397 0.091515 0.293894 Si\n0.170603 0.591515 0.793894 Si\n0.829397 0.408485 0.206106 Si\n0.170603 0.091515 0.706106 Si\n0.829397 0.908485 0.293894 Si\n0.670603 0.908485 0.706106 Si\n0.670603 0.408485 0.793894 Si\n0.483292 0.552936 0.849585 O\n0.111965 0.092675 0.878683 O\n0.074760 0.235862 0.620663 O\n0.388035 0.092675 0.121317 O\n0.483292 0.052936 0.650415 O\n0.611965 0.407325 0.621317 O\n0.574760 0.764138 0.620663 O\n0.074760 0.735862 0.879337 O\n0.425240 0.235862 0.379337 O\n0.574760 0.264138 0.879337 O\n0.925240 0.264138 0.120663 O\n0.388035 0.592675 0.378683 O\n0.111965 0.592675 0.621317 O\n0.016708 0.552936 0.150415 O\n0.016708 0.052936 0.349585 O\n0.516708 0.947064 0.349585 O\n0.983292 0.947064 0.650415 O\n0.611965 0.907325 0.878683 O\n0.888035 0.907325 0.121317 O\n0.888035 0.407325 0.378683 O\n0.983292 0.447064 0.849585 O\n0.516708 0.447064 0.150415 O\n0.425240 0.735862 0.120663 O\n0.925240 0.764138 0.379337 O\n",
"nsites": 40,
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"elements": [
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"Si",
"O"
],
"chemical_system": "Mg-O-Si",
"density": 3.1547733684719965,
"density_atomic": 0.09462464050935603,
"volume": 422.7228741338784,
"volume_molar": 6.364241626264947,
"formula_full": "Mg8 Si8 O24",
"formula_reduced": "MgSiO3",
"formula_anonymous": "ABC3",
"energy": -302.4057993,
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"updated_at": "2021-11-28T01:38:30.043000Z",
"spacegroup": 60
},
{
"id": "mp-1223280",
"created_at": "2022-09-04T14:48:07.756317Z",
"structure_string": "La1 Eu3 Ni4 O12\n1.0\n5.437967 -0.013266 0.000000\n-0.013477 5.464173 0.000000\n0.000000 0.000000 7.645830\nLa Eu Ni O\n1 3 4 12\ndirect\n0.507973 0.539661 0.250000 La\n0.991159 0.044635 0.250000 Eu\n0.491235 0.454320 0.750000 Eu\n0.008745 0.954872 0.750000 Eu\n0.000085 0.500451 0.998327 Ni\n0.500130 0.999654 0.501314 Ni\n0.000085 0.500451 0.501673 Ni\n0.500130 0.999654 0.998686 Ni\n0.417008 0.991238 0.250000 O\n0.070908 0.482874 0.250000 O\n0.582119 0.016630 0.750000 O\n0.917518 0.516942 0.750000 O\n0.791549 0.793844 0.041817 O\n0.713502 0.286141 0.461611 O\n0.210911 0.209207 0.543008 O\n0.290492 0.710117 0.954907 O\n0.210911 0.209207 0.956992 O\n0.290492 0.710117 0.545093 O\n0.791549 0.793844 0.458183 O\n0.713502 0.286141 0.038389 O\n",
"nsites": 20,
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"elements": [
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],
"chemical_system": "Eu-La-Ni-O",
"density": 7.466749627531558,
"density_atomic": 0.08803329603309451,
"volume": 227.18676797562327,
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"formula_full": "La1 Eu3 Ni4 O12",
"formula_reduced": "LaEu3(NiO3)4",
"formula_anonymous": "AB3C4D12",
"energy": -149.69229603000002,
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"updated_at": "2021-11-28T01:38:33.995000Z",
"spacegroup": 6
},
{
"id": "mp-778476",
"created_at": "2022-09-04T14:48:07.760103Z",
"structure_string": "Li6 Mn5 Fe1 B6 O18\n1.0\n3.183740 0.000000 0.000000\n0.000000 8.271553 0.000000\n0.000000 0.024794 14.330252\nLi Mn Fe B O\n6 5 1 6 18\ndirect\n0.500000 0.707370 0.990367 Li\n0.500000 0.659393 0.358208 Li\n0.500000 0.633545 0.651025 Li\n0.500000 0.207072 0.491772 Li\n0.500000 0.158532 0.857313 Li\n0.500000 0.132864 0.150432 Li\n0.000000 0.865016 0.506274 Mn\n0.000000 0.808005 0.179970 Mn\n0.000000 0.365924 0.005582 Mn\n0.000000 0.326403 0.314695 Mn\n0.000000 0.308410 0.679793 Mn\n0.000000 0.824734 0.816728 Fe\n0.500000 0.998293 0.667763 B\n0.000000 0.000437 0.999003 B\n0.500000 0.999980 0.333370 B\n0.500000 0.500070 0.166475 B\n0.000000 0.500039 0.500109 B\n0.500000 0.502173 0.833256 B\n0.500000 0.989454 0.430019 O\n0.500000 0.981845 0.764304 O\n0.500000 0.861364 0.611131 O\n0.500000 0.860127 0.279710 O\n0.000000 0.846597 0.958400 O\n0.500000 0.652580 0.124908 O\n0.500000 0.653621 0.790875 O\n0.000000 0.635779 0.442195 O\n0.000000 0.518817 0.596786 O\n0.500000 0.490078 0.929975 O\n0.500000 0.486201 0.263324 O\n0.500000 0.361831 0.111171 O\n0.500000 0.362592 0.779446 O\n0.000000 0.345422 0.461192 O\n0.500000 0.151416 0.626587 O\n0.500000 0.150369 0.290039 O\n0.000000 0.136738 0.942044 O\n0.000000 0.016908 0.095763 O\n",
"nsites": 36,
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"elements": [
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"Mn",
"Fe",
"B",
"O"
],
"chemical_system": "B-Fe-Li-Mn-O",
"density": 3.190292072632542,
"density_atomic": 0.09539465077325036,
"volume": 377.37965083147793,
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"formula_full": "Li6 Mn5 Fe1 B6 O18",
"formula_reduced": "Li6Mn5Fe(BO3)6",
"formula_anonymous": "AB5C6D6E18",
"energy": -284.41528035,
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"spacegroup": 6
},
{
"id": "mp-684446",
"created_at": "2022-09-04T14:48:07.766995Z",
"structure_string": "Li4 Sn4 P8 O28\n1.0\n5.185201 0.000000 0.000000\n0.000000 8.928936 0.000000\n0.000000 6.344133 12.971825\nLi Sn P O\n4 4 8 28\ndirect\n0.467863 0.504898 0.579879 Li\n0.996330 0.922533 0.701865 Li\n0.532137 0.504898 0.079879 Li\n0.003670 0.922533 0.201865 Li\n0.002776 0.771545 0.469518 Sn\n0.997224 0.771545 0.969518 Sn\n0.489243 0.225436 0.018388 Sn\n0.510757 0.225436 0.518388 Sn\n0.510612 0.803959 0.125064 P\n0.489388 0.803959 0.625064 P\n0.978437 0.311000 0.648823 P\n0.512467 0.688637 0.348173 P\n0.010470 0.190953 0.379232 P\n0.021563 0.311000 0.148823 P\n0.989530 0.190953 0.879232 P\n0.487533 0.688637 0.848173 P\n0.200450 0.835862 0.608869 O\n0.099492 0.476873 0.577019 O\n0.603995 0.716389 0.563365 O\n0.482658 0.514825 0.437765 O\n0.643079 0.963474 0.610070 O\n0.299124 0.174980 0.408758 O\n0.356921 0.963474 0.110070 O\n0.997312 0.316515 0.259158 O\n0.002688 0.316515 0.759158 O\n0.210770 0.757566 0.839009 O\n0.109727 0.027150 0.891595 O\n0.799550 0.835862 0.108869 O\n0.396005 0.716389 0.063365 O\n0.690369 0.813955 0.849016 O\n0.145001 0.277569 0.932373 O\n0.880099 0.160501 0.148318 O\n0.682247 0.302898 0.631812 O\n0.900508 0.476873 0.077019 O\n0.890273 0.027150 0.391595 O\n0.460005 0.667863 0.243615 O\n0.517342 0.514825 0.937765 O\n0.789230 0.757566 0.339009 O\n0.539995 0.667863 0.743615 O\n0.309631 0.813955 0.349016 O\n0.119901 0.160501 0.648318 O\n0.854999 0.277569 0.432373 O\n0.700876 0.174980 0.908758 O\n0.317753 0.302898 0.131812 O\n",
"nsites": 44,
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"formula_full": "Li4 Sn4 P8 O28",
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{
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"structure_string": "Hg1 Te1\n1.0\n3.810819 0.000000 0.000000\n0.000000 3.810819 0.000000\n0.000000 0.000000 3.810819\nHg Te\n1 1\ndirect\n0.000000 0.000000 0.000000 Hg\n0.500000 0.500000 0.500000 Te\n",
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{
"id": "mp-1080001",
"created_at": "2022-09-04T14:48:10.950857Z",
"structure_string": "Zr2 Ga6\n1.0\n-1.996603 1.996603 8.830213\n1.996603 -1.996603 8.830213\n1.996603 1.996603 -8.830213\nZr Ga\n2 6\ndirect\n0.881602 0.881602 0.000000 Zr\n0.118398 0.118398 0.000000 Zr\n0.000000 0.500000 0.500000 Ga\n0.500000 0.000000 0.500000 Ga\n0.750000 0.250000 0.500000 Ga\n0.250000 0.750000 0.500000 Ga\n0.624781 0.624781 0.000000 Ga\n0.375219 0.375219 0.000000 Ga\n",
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"volume": 140.80387585184562,
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"formula_full": "Zr2 Ga6",
"formula_reduced": "ZrGa3",
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"energy": -39.17602841,
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{
"id": "mp-755976",
"created_at": "2022-09-04T14:48:07.777659Z",
"structure_string": "Li2 Mn1 V4 Fe1 O12\n1.0\n4.641594 5.230288 0.000000\n-4.641594 5.230288 0.000000\n0.000000 2.078321 5.444791\nLi Mn V Fe O\n2 1 4 1 12\ndirect\n0.756631 0.243369 0.000000 Li\n0.245411 0.754589 0.500000 Li\n0.088017 0.911983 0.000000 Mn\n0.809632 0.605395 0.518859 V\n0.609637 0.794699 0.022428 V\n0.394605 0.190368 0.481141 V\n0.205301 0.390363 0.977572 V\n0.914882 0.085118 0.500000 Fe\n0.981315 0.799946 0.401645 O\n0.891113 0.358563 0.591773 O\n0.787174 0.975954 0.907542 O\n0.634696 0.649158 0.310717 O\n0.641437 0.108887 0.408227 O\n0.638471 0.644220 0.815281 O\n0.350842 0.365304 0.689283 O\n0.373070 0.902114 0.075063 O\n0.355780 0.361529 0.184719 O\n0.200054 0.018685 0.598355 O\n0.097886 0.626930 0.924937 O\n0.024046 0.212826 0.092458 O\n",
"nsites": 20,
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"formula_full": "Li2 Mn1 V4 Fe1 O12",
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{
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{
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{
"id": "mp-772328",
"created_at": "2022-09-04T14:48:07.803068Z",
"structure_string": "Mn2 Fe3 Co3 O16\n1.0\n2.876499 5.002808 0.000000\n-2.876499 5.002808 0.000000\n0.000000 0.313538 8.848572\nMn Fe Co O\n2 3 3 16\ndirect\n0.666997 0.666997 0.516649 Mn\n0.331017 0.331017 0.014993 Mn\n0.834687 0.834687 0.789584 Fe\n0.169381 0.668630 0.290345 Fe\n0.668630 0.169381 0.290345 Fe\n0.334385 0.833716 0.791462 Co\n0.833716 0.334385 0.791462 Co\n0.168910 0.168910 0.292783 Co\n0.337306 0.839130 0.399847 O\n0.521463 0.521463 0.670342 O\n0.663669 0.663669 0.898475 O\n0.005461 0.005461 0.683514 O\n0.008924 0.008924 0.184502 O\n0.839130 0.337306 0.399847 O\n0.513075 0.958676 0.659658 O\n0.958676 0.513075 0.659658 O\n0.163148 0.163148 0.890041 O\n0.830343 0.830343 0.400391 O\n0.039815 0.467327 0.157292 O\n0.467327 0.039815 0.157292 O\n0.328699 0.328699 0.401290 O\n0.169118 0.670003 0.898188 O\n0.477916 0.477916 0.148195 O\n0.670003 0.169118 0.898188 O\n",
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{
"id": "mp-685609",
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"structure_string": "Cs20 Mo12 N30\n1.0\n10.350831 -6.661547 0.000000\n10.350831 6.661547 0.000000\n6.063619 0.000000 10.712069\nCs Mo N\n20 12 30\ndirect\n0.443508 0.556856 0.174505 Cs\n0.174505 0.443508 0.556856 Cs\n0.556856 0.174505 0.443508 Cs\n0.250000 0.422828 0.077172 Cs\n0.077172 0.250000 0.422828 Cs\n0.422828 0.077172 0.250000 Cs\n0.056492 0.325495 0.943144 Cs\n0.943144 0.056492 0.325495 Cs\n0.325495 0.943144 0.056492 Cs\n0.000000 0.000000 0.000000 Cs\n0.674505 0.056856 0.943508 Cs\n0.056856 0.943508 0.674505 Cs\n0.943508 0.674505 0.056856 Cs\n0.577172 0.922828 0.750000 Cs\n0.922828 0.750000 0.577172 Cs\n0.750000 0.577172 0.922828 Cs\n0.443144 0.825495 0.556492 Cs\n0.825495 0.556492 0.443144 Cs\n0.556492 0.443144 0.825495 Cs\n0.500000 0.500000 0.500000 Cs\n0.253365 0.793587 0.400946 Mo\n0.793587 0.400946 0.253365 Mo\n0.400946 0.253365 0.793587 Mo\n0.706413 0.246635 0.099054 Mo\n0.900946 0.293587 0.753365 Mo\n0.246635 0.099054 0.706413 Mo\n0.753365 0.900946 0.293587 Mo\n0.099054 0.706413 0.246635 Mo\n0.293587 0.753365 0.900946 Mo\n0.599054 0.746635 0.206413 Mo\n0.206413 0.599054 0.746635 Mo\n0.746635 0.206413 0.599054 Mo\n0.427403 0.764194 0.305754 N\n0.305754 0.427403 0.764194 N\n0.764194 0.305754 0.427403 N\n0.106878 0.545599 0.312067 N\n0.250000 0.668009 0.831991 N\n0.545599 0.312067 0.106878 N\n0.954401 0.393122 0.187933 N\n0.831991 0.250000 0.668009 N\n0.312067 0.106878 0.545599 N\n0.393122 0.187933 0.954401 N\n0.668009 0.831991 0.250000 N\n0.187933 0.954401 0.393122 N\n0.805754 0.264194 0.927403 N\n0.072597 0.194246 0.735806 N\n0.735806 0.072597 0.194246 N\n0.264194 0.927403 0.805754 N\n0.927403 0.805754 0.264194 N\n0.194246 0.735806 0.072597 N\n0.812067 0.045599 0.606878 N\n0.331991 0.168009 0.750000 N\n0.606878 0.812067 0.045599 N\n0.687933 0.893122 0.454401 N\n0.168009 0.750000 0.331991 N\n0.045599 0.606878 0.812067 N\n0.454401 0.687933 0.893122 N\n0.750000 0.331991 0.168009 N\n0.893122 0.454401 0.687933 N\n0.235806 0.694246 0.572597 N\n0.694246 0.572597 0.235806 N\n0.572597 0.235806 0.694246 N\n",
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]
}