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{
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"results": [
{
"id": "mp-1228512",
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"structure_string": "Ba3 Fe4 P8 Pb1 O28\n1.0\n5.590769 0.000000 0.000000\n0.009029 8.534854 0.000000\n0.211762 0.101816 13.009173\nBa Fe P Pb O\n3 4 8 1 28\ndirect\n0.219695 0.356619 0.217589 Ba\n0.280635 0.857083 0.281886 Ba\n0.779912 0.644408 0.781898 Ba\n0.185185 0.342436 0.891417 Fe\n0.685058 0.156643 0.392185 Fe\n0.812933 0.656164 0.109201 Fe\n0.315693 0.843911 0.609182 Fe\n0.243008 0.955625 0.837973 P\n0.743321 0.547674 0.340213 P\n0.756529 0.048051 0.160077 P\n0.256702 0.447523 0.660255 P\n0.687739 0.308552 0.015445 P\n0.187848 0.190381 0.517808 P\n0.311277 0.691860 0.983309 P\n0.812525 0.808567 0.484272 P\n0.713359 0.151017 0.718042 Pb\n0.803670 0.325013 0.907686 O\n0.299884 0.174922 0.409397 O\n0.194573 0.676180 0.090895 O\n0.695908 0.822486 0.591391 O\n0.415948 0.332428 0.018385 O\n0.915143 0.166767 0.523053 O\n0.583560 0.669034 0.981755 O\n0.084559 0.831497 0.481842 O\n0.509914 0.414243 0.698201 O\n0.008754 0.076835 0.197735 O\n0.491453 0.576441 0.301820 O\n0.988646 0.932179 0.799950 O\n0.311232 0.127529 0.853653 O\n0.803439 0.373886 0.355450 O\n0.695586 0.875115 0.145346 O\n0.202937 0.622288 0.647174 O\n0.259100 0.872994 0.950950 O\n0.762946 0.627226 0.452553 O\n0.737382 0.127151 0.046788 O\n0.237022 0.372411 0.546978 O\n0.433677 0.877472 0.767814 O\n0.934632 0.622997 0.268446 O\n0.566188 0.124640 0.231256 O\n0.062413 0.371669 0.730697 O\n0.810931 0.410748 0.096819 O\n0.318690 0.088659 0.598143 O\n0.190527 0.587858 0.902380 O\n0.689864 0.912817 0.402690 O\n",
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"formula_full": "Ba3 Fe4 P8 Pb1 O28",
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{
"id": "mp-1228608",
"created_at": "2022-09-04T14:40:04.233278Z",
"structure_string": "Ba12 Pr4 Fe8 O30\n1.0\n10.349865 6.019253 0.000000\n-10.349865 6.019253 0.000000\n0.000000 0.045079 7.175407\nBa Pr Fe O\n12 4 8 30\ndirect\n0.823276 0.172408 0.334635 Ba\n0.826139 0.651346 0.335552 Ba\n0.347494 0.171800 0.336190 Ba\n0.172408 0.823276 0.834635 Ba\n0.171800 0.347494 0.836190 Ba\n0.651346 0.826139 0.835552 Ba\n0.001040 0.999989 0.496958 Ba\n0.999989 0.001040 0.996958 Ba\n0.521539 0.045518 0.670667 Ba\n0.045518 0.521539 0.170667 Ba\n0.668055 0.334689 0.021485 Ba\n0.334689 0.668055 0.521485 Ba\n0.520562 0.478559 0.663485 Pr\n0.955462 0.477755 0.668504 Pr\n0.478559 0.520562 0.163485 Pr\n0.477755 0.955462 0.168504 Pr\n0.818617 0.175306 0.833853 Fe\n0.816974 0.644527 0.829661 Fe\n0.358227 0.181397 0.842610 Fe\n0.175306 0.818617 0.333853 Fe\n0.181397 0.358227 0.342610 Fe\n0.644527 0.816974 0.329661 Fe\n0.662889 0.333230 0.474498 Fe\n0.333230 0.662889 0.974498 Fe\n0.090065 0.897563 0.227638 O\n0.098184 0.195576 0.233315 O\n0.809532 0.898278 0.229635 O\n0.897563 0.090065 0.727638 O\n0.898278 0.809532 0.729635 O\n0.195576 0.098184 0.733315 O\n0.758676 0.259177 0.658889 O\n0.746101 0.503347 0.654918 O\n0.496785 0.260833 0.660228 O\n0.259177 0.758676 0.158889 O\n0.260833 0.496785 0.160228 O\n0.503347 0.746101 0.154918 O\n0.064795 0.675947 0.490322 O\n0.334177 0.396868 0.473524 O\n0.605845 0.932521 0.450884 O\n0.068982 0.391052 0.491965 O\n0.326519 0.935691 0.455700 O\n0.603136 0.664547 0.467424 O\n0.935691 0.326519 0.955700 O\n0.664547 0.603136 0.967424 O\n0.391052 0.068982 0.991965 O\n0.932521 0.605845 0.950884 O\n0.675947 0.064795 0.990322 O\n0.396868 0.334177 0.973524 O\n0.581492 0.418154 0.330593 O\n0.584386 0.174047 0.321358 O\n0.825010 0.415918 0.340520 O\n0.418154 0.581492 0.830593 O\n0.415918 0.825010 0.840520 O\n0.174047 0.584386 0.821358 O\n",
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"formula_full": "Ba12 Pr4 Fe8 O30",
"formula_reduced": "Ba6Pr2Fe4O15",
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"updated_at": "2021-11-28T01:34:46.423000Z",
"spacegroup": 9
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{
"id": "mp-1520852",
"created_at": "2022-09-04T14:42:29.544399Z",
"structure_string": "Ba1 Pr1 Fe1 Sn1 O6\n1.0\n0.000000 -4.071398 -4.071398\n4.071398 -0.000000 -4.071398\n4.071398 -4.071398 -0.000000\nBa Pr Fe Sn O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Pr\n-0.000000 -0.000000 0.000000 Fe\n0.500000 0.500000 0.500000 Sn\n0.752813 0.247187 0.247187 O\n0.247187 0.752813 0.752813 O\n0.752813 0.247187 0.752813 O\n0.247187 0.752813 0.247187 O\n0.752813 0.752813 0.247187 O\n0.247187 0.247187 0.752813 O\n",
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],
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"density": 6.75136344772822,
"density_atomic": 0.07408654250265413,
"volume": 134.9772801132102,
"volume_molar": 8.128521802437005,
"formula_full": "Ba1 Pr1 Fe1 Sn1 O6",
"formula_reduced": "BaPrFeSnO6",
"formula_anonymous": "ABCDE6",
"energy": -74.53521406,
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"updated_at": "2021-11-28T01:35:52.971000Z",
"spacegroup": 216
},
{
"id": "mp-31756",
"created_at": "2022-09-04T14:42:19.887109Z",
"structure_string": "Ba2 Fe1 Re1 O6\n1.0\n4.997264 -0.007304 -2.884748\n-3.329963 4.713579 -0.001318\n-0.004581 0.006847 5.771112\nBa Fe Re O\n2 1 1 6\ndirect\n0.499998 0.249990 0.750006 Ba\n0.500002 0.750009 0.249993 Ba\n0.000001 0.000001 0.999999 Fe\n0.000000 0.500002 0.500002 Re\n0.000003 0.743141 0.743139 O\n0.999997 0.256859 0.256860 O\n0.484999 0.742502 0.742502 O\n0.000000 0.742622 0.257379 O\n0.515001 0.257497 0.257498 O\n0.999999 0.257377 0.742621 O\n",
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"formula_full": "Ba2 Fe1 Re1 O6",
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"spacegroup": 225
},
{
"id": "mp-1214638",
"created_at": "2022-09-04T14:44:19.003021Z",
"structure_string": "Ba6 Fe2 Ru4 O18\n1.0\n2.906268 -5.033803 0.000000\n2.906268 5.033803 0.000000\n0.000000 0.000000 14.139023\nBa Fe Ru O\n6 2 4 18\ndirect\n0.333333 0.666667 0.089011 Ba\n0.666667 0.333333 0.910989 Ba\n0.666667 0.333333 0.589011 Ba\n0.333333 0.666667 0.410989 Ba\n0.000000 0.000000 0.250000 Ba\n0.000000 0.000000 0.750000 Ba\n0.000000 0.000000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.333333 0.666667 0.660295 Ru\n0.666667 0.333333 0.339705 Ru\n0.666667 0.333333 0.160295 Ru\n0.333333 0.666667 0.839705 Ru\n0.168568 0.337136 0.582242 O\n0.831432 0.662864 0.417758 O\n0.662864 0.831432 0.582242 O\n0.831432 0.662864 0.082242 O\n0.337136 0.168568 0.417758 O\n0.168568 0.337136 0.917758 O\n0.168568 0.831432 0.582242 O\n0.337136 0.168568 0.082242 O\n0.831432 0.168568 0.417758 O\n0.662864 0.831432 0.917758 O\n0.831432 0.168568 0.082242 O\n0.168568 0.831432 0.917758 O\n0.508951 0.017901 0.250000 O\n0.491049 0.982099 0.750000 O\n0.982099 0.491049 0.250000 O\n0.017901 0.508951 0.750000 O\n0.508951 0.491049 0.250000 O\n0.491049 0.508951 0.750000 O\n",
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"volume": 413.6959525228812,
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"formula_full": "Ba6 Fe2 Ru4 O18",
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{
"id": "mp-1228400",
"created_at": "2022-09-04T14:43:17.850627Z",
"structure_string": "Ba6 Fe2 Ru4 O18\n1.0\n2.901314 -5.025224 0.000000\n2.901314 5.025224 0.000000\n0.000000 0.000000 14.202954\nBa Fe Ru O\n6 2 4 18\ndirect\n0.666667 0.333333 0.592766 Ba\n0.333333 0.666667 0.405897 Ba\n0.333333 0.666667 0.092766 Ba\n0.666667 0.333333 0.905897 Ba\n0.000000 0.000000 0.752566 Ba\n0.000000 0.000000 0.252566 Ba\n0.666667 0.333333 0.348917 Fe\n0.333333 0.666667 0.848917 Fe\n0.000000 0.000000 0.502573 Ru\n0.000000 0.000000 0.002573 Ru\n0.333333 0.666667 0.656887 Ru\n0.666667 0.333333 0.156887 Ru\n0.485338 0.970676 0.746505 O\n0.485338 0.514662 0.746505 O\n0.029324 0.514662 0.746505 O\n0.514662 0.029324 0.246505 O\n0.514662 0.485338 0.246505 O\n0.970676 0.485338 0.246505 O\n0.165580 0.331161 0.580022 O\n0.165580 0.834420 0.580022 O\n0.668839 0.834420 0.580022 O\n0.837428 0.674857 0.420278 O\n0.837428 0.162572 0.420278 O\n0.325143 0.162572 0.420278 O\n0.834420 0.668839 0.080022 O\n0.834420 0.165580 0.080022 O\n0.331161 0.165580 0.080022 O\n0.162572 0.325143 0.920278 O\n0.162572 0.837428 0.920278 O\n0.674857 0.837428 0.920278 O\n",
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"formula_full": "Ba6 Fe2 Ru4 O18",
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{
"id": "mp-1095213",
"created_at": "2022-09-04T14:42:49.903391Z",
"structure_string": "Ba2 Fe4 S4 O2\n1.0\n-4.112473 -0.000092 0.000013\n0.000025 -0.000119 -6.689429\n-0.000237 -9.844078 -0.000182\nBa Fe S O\n2 4 4 2\ndirect\n0.500007 0.026086 0.500008 Ba\n0.999991 0.973912 0.000010 Ba\n0.500031 0.377513 0.165539 Fe\n0.000071 0.622499 0.665530 Fe\n0.500007 0.377529 0.834419 Fe\n0.999926 0.622456 0.334424 Fe\n0.499991 0.732007 0.789291 S\n0.499995 0.732008 0.210731 S\n0.999975 0.267992 0.289291 S\n0.000016 0.267991 0.710721 S\n0.499973 0.223513 0.000018 O\n0.000018 0.776494 0.500020 O\n",
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"formula_full": "Ba2 Fe4 S4 O2",
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"updated_at": "2021-11-28T01:35:55.087000Z",
"spacegroup": 59
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{
"id": "mp-1284148",
"created_at": "2022-09-04T14:47:24.798912Z",
"structure_string": "Ba2 Fe4 S4 O2\n1.0\n-4.118326 0.000034 0.000019\n-0.000082 -0.005621 -6.679523\n0.000056 -9.970117 -0.016940\nBa Fe S O\n2 4 4 2\ndirect\n0.504669 0.024052 0.498843 Ba\n0.004839 0.975932 0.001151 Ba\n0.491702 0.365663 0.827851 Fe\n0.488142 0.370135 0.168466 Fe\n0.987912 0.629862 0.331525 Fe\n0.991601 0.634325 0.672156 Fe\n0.504091 0.732473 0.795033 S\n0.499831 0.733253 0.208282 S\n0.999975 0.266779 0.291714 S\n0.004180 0.267510 0.704977 S\n0.511671 0.228144 0.999433 O\n0.011386 0.771872 0.500569 O\n",
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{
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"structure_string": "Ba2 Fe4 Se8 O24\n1.0\n5.309420 0.000000 0.000000\n0.000000 10.347601 0.000000\n0.000000 9.271685 10.745004\nBa Fe Se O\n2 4 8 24\ndirect\n0.061314 0.000000 0.750000 Ba\n0.938686 0.000000 0.250000 Ba\n0.000000 0.500000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.497058 0.340902 0.183397 Se\n0.007820 0.746741 0.594055 Se\n0.007820 0.253259 0.905945 Se\n0.992180 0.253259 0.405945 Se\n0.502942 0.340902 0.683397 Se\n0.502942 0.659098 0.816603 Se\n0.497058 0.659098 0.316603 Se\n0.992180 0.746741 0.094055 Se\n0.212004 0.703096 0.349749 O\n0.293348 0.811070 0.032404 O\n0.787996 0.703096 0.849749 O\n0.814196 0.913520 0.966571 O\n0.706652 0.811070 0.532404 O\n0.302662 0.348403 0.583392 O\n0.185804 0.086480 0.033429 O\n0.697338 0.348403 0.083392 O\n0.787996 0.296904 0.650251 O\n0.585872 0.136621 0.316463 O\n0.697338 0.651597 0.416608 O\n0.293348 0.188930 0.467596 O\n0.585872 0.863379 0.183537 O\n0.814196 0.086480 0.533429 O\n0.414128 0.136621 0.816463 O\n0.055031 0.418895 0.904649 O\n0.706652 0.188930 0.967596 O\n0.944969 0.418895 0.404649 O\n0.055031 0.581105 0.595351 O\n0.414128 0.863379 0.683537 O\n0.302662 0.651597 0.916608 O\n0.185804 0.913520 0.466571 O\n0.944969 0.581105 0.095351 O\n0.212004 0.296904 0.150251 O\n",
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