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{
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"results": [
{
"id": "mp-1639020",
"created_at": "2022-09-04T14:39:06.596099Z",
"structure_string": "Li12 Mn10 Sb2 O24\n1.0\n-2.786569 -4.762988 -0.400243\n-7.834682 4.583694 -0.000142\n-0.422551 -0.721929 -10.506685\nLi Mn Sb O\n12 10 2 24\ndirect\n0.745806 0.998271 0.716417 Li\n0.245543 0.497495 0.716477 Li\n0.254252 0.998286 0.283588 Li\n0.754390 0.497452 0.283493 Li\n0.750798 0.170580 0.284917 Li\n0.250720 0.670028 0.284953 Li\n0.249154 0.170636 0.715059 Li\n0.749289 0.670021 0.715077 Li\n0.749098 0.832114 0.287711 Li\n0.249183 0.331472 0.287882 Li\n0.250866 0.832014 0.712367 Li\n0.750738 0.331510 0.712067 Li\n0.999951 0.500165 0.500001 Mn\n0.999987 0.833245 0.500005 Mn\n0.999948 0.166340 0.499949 Mn\n0.500033 0.167396 0.999954 Mn\n0.500060 0.831589 0.000016 Mn\n0.499983 0.000004 0.500070 Mn\n0.500002 0.333163 0.499967 Mn\n0.500149 0.666358 0.499944 Mn\n0.999982 0.668551 0.000064 Mn\n0.000011 0.332205 0.999984 Mn\n0.000010 0.997528 0.999982 Sb\n0.499989 0.496781 0.999995 Sb\n0.907719 0.000306 0.390794 O\n0.407779 0.500171 0.390742 O\n0.092293 0.000324 0.609260 O\n0.592233 0.500151 0.609211 O\n0.707321 0.987940 0.900818 O\n0.207077 0.488095 0.901003 O\n0.292658 0.987945 0.099182 O\n0.793031 0.488093 0.098985 O\n0.185745 0.846820 0.890390 O\n0.684852 0.345819 0.890247 O\n0.814205 0.846869 0.109668 O\n0.315238 0.345786 0.109709 O\n0.166377 0.167885 0.898241 O\n0.666993 0.667208 0.898359 O\n0.833660 0.167920 0.101714 O\n0.333037 0.667167 0.101676 O\n0.599486 0.179345 0.616033 O\n0.099618 0.679371 0.616144 O\n0.400455 0.179309 0.383969 O\n0.900358 0.679414 0.383910 O\n0.601567 0.820158 0.614943 O\n0.101286 0.320263 0.614922 O\n0.398458 0.820189 0.385110 O\n0.898632 0.320249 0.385038 O\n",
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],
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"volume": 523.2332276851375,
"volume_molar": 6.564550307143807,
"formula_full": "Li12 Mn10 Sb2 O24",
"formula_reduced": "Li6Mn5SbO12",
"formula_anonymous": "AB5C6D12",
"energy": -342.97431762,
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"updated_at": "2021-11-28T01:34:41.198000Z",
"spacegroup": 5
},
{
"id": "mp-1213221",
"created_at": "2022-09-04T14:39:06.596967Z",
"structure_string": "Er6 Ge6 Rh12\n1.0\n2.790634 -4.833520 0.000000\n2.790634 4.833520 0.000000\n0.000000 0.000000 15.489779\nEr Ge Rh\n6 6 12\ndirect\n0.333333 0.666667 0.538238 Er\n0.666667 0.333333 0.461762 Er\n0.666667 0.333333 0.038238 Er\n0.333333 0.666667 0.961762 Er\n0.333333 0.666667 0.750000 Er\n0.666667 0.333333 0.250000 Er\n0.000000 0.000000 0.250000 Ge\n0.000000 0.000000 0.750000 Ge\n0.333333 0.666667 0.250000 Ge\n0.666667 0.333333 0.750000 Ge\n0.000000 0.000000 0.000000 Ge\n0.000000 0.000000 0.500000 Ge\n0.168399 0.336798 0.127060 Rh\n0.831601 0.663202 0.872940 Rh\n0.663202 0.831601 0.127060 Rh\n0.831601 0.663202 0.627060 Rh\n0.336798 0.168399 0.872940 Rh\n0.168399 0.336798 0.372940 Rh\n0.168399 0.831601 0.127060 Rh\n0.336798 0.168399 0.627060 Rh\n0.831601 0.168399 0.872940 Rh\n0.663202 0.831601 0.372940 Rh\n0.831601 0.168399 0.627060 Rh\n0.168399 0.831601 0.372940 Rh\n",
"nsites": 24,
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"elements": [
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],
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"density": 10.62701044890881,
"density_atomic": 0.05743407399738465,
"volume": 417.8704091423652,
"volume_molar": 10.48531009705881,
"formula_full": "Er6 Ge6 Rh12",
"formula_reduced": "ErGeRh2",
"formula_anonymous": "ABC2",
"energy": -164.41319815,
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"updated_at": "2021-11-28T01:34:41.392000Z",
"spacegroup": 194
},
{
"id": "mp-780886",
"created_at": "2022-09-04T14:39:06.597512Z",
"structure_string": "Mn3 Cr3 Co2 O16\n1.0\n5.815800 0.000127 -0.028161\n-2.907785 5.036556 -0.000013\n-0.044784 -0.025933 8.698247\nMn Cr Co O\n3 3 2 16\ndirect\n0.658794 0.829410 0.211334 Mn\n0.828078 0.661892 0.712558 Mn\n0.828075 0.166231 0.712547 Mn\n0.162564 0.832876 0.200479 Cr\n0.162617 0.329681 0.200471 Cr\n0.324252 0.162144 0.701114 Cr\n0.338100 0.669054 0.483109 Co\n0.667595 0.333806 0.982468 Co\n0.173015 0.832265 0.606152 O\n0.059624 0.529804 0.339794 O\n0.339896 0.669937 0.092892 O\n0.994769 0.997388 0.314065 O\n0.992105 0.996089 0.818706 O\n0.173012 0.340766 0.606146 O\n0.476269 0.952533 0.342304 O\n0.476291 0.523759 0.342301 O\n0.348429 0.174197 0.106518 O\n0.659569 0.829802 0.602171 O\n0.523166 0.473839 0.844083 O\n0.523165 0.049373 0.844071 O\n0.671786 0.335920 0.599721 O\n0.832035 0.656737 0.103465 O\n0.954744 0.477383 0.845788 O\n0.832047 0.175315 0.103464 O\n",
"nsites": 24,
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"elements": [
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],
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"density": 4.527464083617426,
"density_atomic": 0.09419879569920896,
"volume": 254.78032730519868,
"volume_molar": 6.393012474628242,
"formula_full": "Mn3 Cr3 Co2 O16",
"formula_reduced": "Mn3Cr3(CoO8)2",
"formula_anonymous": "A2B3C3D16",
"energy": -188.60803932,
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"updated_at": "2021-11-28T01:34:30.669000Z",
"spacegroup": 8
},
{
"id": "mp-1312000",
"created_at": "2022-09-04T14:39:06.602768Z",
"structure_string": "La8 Fe2 Se12 O2\n1.0\n9.833178 -0.012085 0.018568\n-4.926420 8.488495 -0.037740\n0.014070 -0.023621 7.117372\nLa Fe Se O\n8 2 12 2\ndirect\n0.801150 0.601919 0.161002 La\n0.333275 0.666728 0.207392 La\n0.399433 0.199412 0.159168 La\n0.199300 0.798553 0.661260 La\n0.599841 0.798755 0.660988 La\n0.198805 0.397688 0.658498 La\n0.668180 0.334624 0.707133 La\n0.799325 0.200439 0.158359 La\n0.001334 0.998779 0.999762 Fe\n0.001782 0.004634 0.499219 Fe\n0.123568 0.248285 0.260186 Se\n0.124931 0.877114 0.268912 Se\n0.530288 0.469813 0.445880 Se\n0.940692 0.470851 0.444737 Se\n0.875209 0.123275 0.761001 Se\n0.752537 0.877780 0.264221 Se\n0.529706 0.060007 0.444610 Se\n0.246905 0.122769 0.763999 Se\n0.059714 0.529430 0.945528 Se\n0.469695 0.939918 0.945499 Se\n0.469267 0.529423 0.945321 Se\n0.875187 0.750349 0.765785 Se\n0.666741 0.333924 0.043134 O\n0.333134 0.665530 0.543361 O\n",
"nsites": 24,
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"elements": [
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],
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"density": 6.160666874092095,
"density_atomic": 0.0404280977792207,
"volume": 593.6465309613345,
"volume_molar": 14.895929046395226,
"formula_full": "La8 Fe2 Se12 O2",
"formula_reduced": "La4FeSe6O",
"formula_anonymous": "ABC4D6",
"energy": -161.89276339,
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"updated_at": "2021-11-28T01:34:35.667000Z",
"spacegroup": 8
},
{
"id": "mp-1246317",
"created_at": "2022-09-04T14:39:06.604367Z",
"structure_string": "Cr2 Ga4 N6\n1.0\n5.581352 -0.018158 0.000000\n-2.805184 4.860132 0.000000\n0.000000 0.000000 5.210481\nCr Ga N\n2 4 6\ndirect\n0.000000 0.652873 0.491702 Cr\n0.000000 0.347127 0.991702 Cr\n0.336336 0.330486 0.494906 Ga\n0.663664 0.994150 0.494906 Ga\n0.663664 0.669514 0.994906 Ga\n0.336336 0.005850 0.994906 Ga\n0.332997 0.333952 0.871515 N\n0.667003 0.000955 0.871515 N\n0.667003 0.666048 0.371515 N\n0.332997 0.999045 0.371515 N\n0.000000 0.673991 0.863456 N\n0.000000 0.326009 0.363456 N\n",
"nsites": 12,
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"elements": [
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],
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"density": 5.495998977239558,
"density_atomic": 0.08506134047188069,
"volume": 141.07466368892838,
"volume_molar": 7.079762353369897,
"formula_full": "Cr2 Ga4 N6",
"formula_reduced": "CrGa2N3",
"formula_anonymous": "AB2C3",
"energy": -86.83047056,
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"updated_at": "2021-11-28T01:34:27.199000Z",
"spacegroup": 36
},
{
"id": "mp-1233153",
"created_at": "2022-09-04T14:39:06.608838Z",
"structure_string": "Mg1 Al4 Tl4 O12\n1.0\n5.779888 -1.150732 0.000000\n-1.141881 6.040969 0.000000\n0.000000 0.000000 7.868825\nMg Al Tl O\n1 4 4 12\ndirect\n0.295486 0.727883 0.750000 Mg\n0.990415 0.506078 0.039813 Al\n0.990415 0.506078 0.460187 Al\n0.428821 0.049296 0.018906 Al\n0.428821 0.049296 0.481094 Al\n0.930327 0.099184 0.750000 Tl\n0.577105 0.476443 0.750000 Tl\n0.491206 0.514477 0.250000 Tl\n0.950529 0.024783 0.250000 Tl\n0.104461 0.440217 0.250000 O\n0.216872 0.182057 0.549015 O\n0.216872 0.182057 0.950985 O\n0.288304 0.736599 0.001264 O\n0.288304 0.736599 0.498736 O\n0.363796 0.096285 0.250000 O\n0.540005 0.046466 0.750000 O\n0.756204 0.204244 0.044881 O\n0.756204 0.204244 0.455119 O\n0.799049 0.680090 0.072777 O\n0.799049 0.680090 0.427223 O\n0.975255 0.482536 0.750000 O\n",
"nsites": 21,
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],
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"formula_full": "Mg1 Al4 Tl4 O12",
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{
"id": "mp-1233122",
"created_at": "2022-09-04T14:39:06.610488Z",
"structure_string": "Sr2 Ca1 Ti6 N2 O11\n1.0\n-0.000238 3.637375 -0.000050\n-8.297568 1.818498 -0.015008\n-1.622714 -0.000256 9.953606\nSr Ca Ti N O\n2 1 6 2 11\ndirect\n0.522124 0.952150 0.811154 Sr\n0.451621 0.093219 0.293106 Sr\n0.725019 0.546945 0.959972 Ca\n0.108253 0.780094 0.124433 Ti\n0.174172 0.648197 0.395596 Ti\n0.205307 0.586139 0.695861 Ti\n0.777614 0.441298 0.267581 Ti\n0.837819 0.321075 0.585309 Ti\n0.893397 0.209462 0.971159 Ti\n0.227788 0.540914 0.211655 N\n0.857786 0.280805 0.134762 N\n0.063205 0.870088 0.285791 O\n0.119538 0.757704 0.569648 O\n0.156173 0.684488 0.852851 O\n0.617668 0.761261 0.068252 O\n0.707298 0.581966 0.422629 O\n0.749321 0.498127 0.728216 O\n0.295362 0.405977 0.571360 O\n0.360982 0.274285 0.910082 O\n0.872572 0.251591 0.411945 O\n0.930916 0.134623 0.696600 O\n0.003393 0.989604 0.986733 O\n",
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"formula_full": "Sr2 Ca1 Ti6 N2 O11",
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"spacegroup": 8
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{
"id": "mp-865429",
"created_at": "2022-09-04T14:39:06.610559Z",
"structure_string": "Yb1 Y1 Rh2\n1.0\n0.000000 3.392938 3.392938\n3.392938 0.000000 3.392938\n3.392938 3.392938 0.000000\nYb Y Rh\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Yb\n0.500000 0.500000 0.500000 Y\n0.250000 0.250000 0.250000 Rh\n0.750000 0.750000 0.750000 Rh\n",
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],
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{
"id": "mp-1204932",
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"structure_string": "Ca4 B12 O48\n1.0\n12.823947 0.000000 0.000000\n0.000000 8.589616 0.000000\n0.000000 5.772163 9.527063\nCa B O\n4 12 48\ndirect\n0.356874 0.140739 0.469994 Ca\n0.856874 0.859261 0.030006 Ca\n0.643126 0.859261 0.530006 Ca\n0.143126 0.140739 0.969994 Ca\n0.395187 0.793936 0.436847 B\n0.895187 0.206064 0.063153 B\n0.604813 0.206064 0.563153 B\n0.104813 0.793936 0.936847 B\n0.071508 0.009248 0.275886 B\n0.571508 0.990752 0.224114 B\n0.928492 0.990752 0.724114 B\n0.428492 0.009248 0.775886 B\n0.934095 0.215215 0.281529 B\n0.434095 0.784785 0.218471 B\n0.065905 0.784785 0.718471 B\n0.565905 0.215215 0.781529 B\n0.326213 0.876317 0.478104 O\n0.826213 0.123683 0.021896 O\n0.673787 0.123683 0.521896 O\n0.173787 0.876317 0.978104 O\n0.015076 0.824536 0.330527 O\n0.515076 0.175464 0.169473 O\n0.984924 0.175464 0.669473 O\n0.484924 0.824536 0.830527 O\n0.374357 0.757010 0.331090 O\n0.874357 0.242990 0.168910 O\n0.625643 0.242990 0.668910 O\n0.125643 0.757010 0.831090 O\n0.165497 0.341865 0.421626 O\n0.665497 0.658135 0.078374 O\n0.834503 0.658135 0.578374 O\n0.334503 0.341865 0.921626 O\n0.020563 0.102378 0.328828 O\n0.520563 0.897622 0.171172 O\n0.979437 0.897622 0.671172 O\n0.479437 0.102378 0.828828 O\n0.905869 0.300493 0.350395 O\n0.405869 0.699507 0.149605 O\n0.094131 0.699507 0.649605 O\n0.594131 0.300493 0.850395 O\n0.470911 0.178051 0.276095 O\n0.970911 0.821949 0.223905 O\n0.529089 0.821949 0.723905 O\n0.029089 0.178051 0.776095 O\n0.702789 0.577860 0.394428 O\n0.202789 0.422140 0.105572 O\n0.297211 0.422140 0.605572 O\n0.797211 0.577860 0.894428 O\n0.782549 0.611861 0.323564 O\n0.282549 0.388139 0.176436 O\n0.217451 0.388139 0.676436 O\n0.717451 0.611861 0.823564 O\n0.651971 0.951923 0.304757 O\n0.151971 0.048077 0.195243 O\n0.348029 0.048077 0.695243 O\n0.848029 0.951923 0.804757 O\n0.512803 0.246516 0.493306 O\n0.012803 0.753484 0.006694 O\n0.487197 0.753484 0.506694 O\n0.987197 0.246516 0.993306 O\n0.139605 0.502856 0.346912 O\n0.639605 0.497144 0.153088 O\n0.860395 0.497144 0.653088 O\n0.360395 0.502856 0.846912 O\n",
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}