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{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy&page=12162",
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"results": [
{
"id": "mp-1076797",
"created_at": "2022-09-04T14:43:50.112113Z",
"structure_string": "La28 Sm4 Mn24 Fe8 O80\n1.0\n-0.001415 -0.009607 11.318567\n11.872407 0.001184 -0.001779\n-5.934055 15.854857 -5.671724\nLa Sm Mn Fe O\n28 4 24 8 80\ndirect\n0.297451 0.065152 0.110519 La\n0.303951 0.064339 0.610106 La\n0.300068 0.564880 0.610882 La\n0.794671 0.065195 0.610835 La\n0.799637 0.565748 0.109433 La\n0.799973 0.564710 0.611367 La\n0.189081 0.433941 0.388392 La\n0.189641 0.436416 0.891455 La\n0.192248 0.934531 0.387345 La\n0.191377 0.935706 0.889997 La\n0.688221 0.435599 0.388778 La\n0.682701 0.934538 0.388419 La\n0.690080 0.934247 0.890531 La\n0.044414 0.294777 0.110662 La\n0.050267 0.297074 0.612497 La\n0.048938 0.797654 0.610494 La\n0.553707 0.294056 0.110475 La\n0.549659 0.295260 0.612029 La\n0.546965 0.794962 0.110330 La\n0.550983 0.794190 0.611076 La\n0.439110 0.204891 0.388184 La\n0.444622 0.206090 0.889758 La\n0.437425 0.705130 0.387683 La\n0.440062 0.704221 0.889686 La\n0.936548 0.200741 0.387312 La\n0.934767 0.205756 0.889612 La\n0.937379 0.703522 0.386864 La\n0.940656 0.703929 0.890897 La\n0.294023 0.566804 0.109382 Sm\n0.796946 0.065209 0.108671 Sm\n0.688845 0.434820 0.891783 Sm\n0.048221 0.793758 0.110021 Sm\n0.002414 0.000101 0.499546 Mn\n0.001917 0.499687 0.499677 Mn\n0.501660 0.499803 0.499795 Mn\n0.253587 0.251690 0.001218 Mn\n0.251918 0.248947 0.499569 Mn\n0.252261 0.750241 0.499407 Mn\n0.751628 0.249412 0.500226 Mn\n0.751219 0.750487 0.499290 Mn\n0.103714 0.096567 0.247487 Mn\n0.108851 0.100947 0.750439 Mn\n0.109249 0.598977 0.248271 Mn\n0.108999 0.599069 0.750608 Mn\n0.609708 0.097306 0.248489 Mn\n0.609456 0.099154 0.753064 Mn\n0.604186 0.598480 0.247218 Mn\n0.609860 0.597954 0.752288 Mn\n0.357170 0.401661 0.247313 Mn\n0.360531 0.401652 0.751212 Mn\n0.352917 0.898956 0.244839 Mn\n0.358439 0.901212 0.750312 Mn\n0.858249 0.400328 0.249537 Mn\n0.856840 0.401172 0.752036 Mn\n0.858669 0.900381 0.248113 Mn\n0.860191 0.901917 0.751481 Mn\n0.004102 0.998912 0.001489 Fe\n0.003782 0.501302 0.001487 Fe\n0.505380 0.999965 0.000575 Fe\n0.502478 0.999824 0.499647 Fe\n0.504292 0.501753 0.001240 Fe\n0.254216 0.750244 0.001016 Fe\n0.753557 0.249960 0.000448 Fe\n0.756011 0.750673 0.001256 Fe\n0.111415 0.114028 0.471331 O\n0.110748 0.116049 0.976739 O\n0.109449 0.617756 0.473761 O\n0.114265 0.617574 0.979887 O\n0.612095 0.117589 0.480708 O\n0.615295 0.116141 0.978215 O\n0.610129 0.619426 0.476686 O\n0.614779 0.613919 0.975188 O\n0.135952 0.385986 0.027284 O\n0.135915 0.382297 0.526040 O\n0.135204 0.879271 0.026939 O\n0.139036 0.885005 0.526408 O\n0.635027 0.379916 0.020902 O\n0.633854 0.380942 0.523828 O\n0.639864 0.884331 0.025220 O\n0.631098 0.882349 0.518288 O\n0.366650 0.110214 0.479810 O\n0.365961 0.109856 0.975657 O\n0.360199 0.607244 0.475197 O\n0.362706 0.612181 0.976451 O\n0.859665 0.106897 0.473370 O\n0.862605 0.109223 0.979838 O\n0.859788 0.607476 0.474420 O\n0.860551 0.606642 0.974326 O\n0.387410 0.401731 0.028448 O\n0.384241 0.391310 0.523195 O\n0.385575 0.892455 0.022748 O\n0.387402 0.888959 0.520025 O\n0.882523 0.390792 0.020562 O\n0.885109 0.392633 0.525397 O\n0.889293 0.893608 0.029430 O\n0.885851 0.892694 0.525386 O\n0.102605 0.121664 0.140421 O\n0.105471 0.121332 0.640669 O\n0.105449 0.621981 0.139850 O\n0.102836 0.621367 0.641130 O\n0.609792 0.118124 0.140341 O\n0.601370 0.120071 0.643422 O\n0.607275 0.621242 0.140142 O\n0.602964 0.618742 0.642036 O\n0.460435 0.380738 0.357961 O\n0.468623 0.383133 0.860510 O\n0.454690 0.880533 0.355717 O\n0.459838 0.880687 0.860448 O\n0.961957 0.377886 0.358908 O\n0.962888 0.380477 0.860967 O\n0.965018 0.878656 0.357669 O\n0.959671 0.881179 0.861962 O\n0.356803 0.268505 0.140395 O\n0.353121 0.271554 0.641085 O\n0.352330 0.766532 0.138559 O\n0.355563 0.772411 0.640434 O\n0.846684 0.269047 0.139193 O\n0.850116 0.270912 0.641552 O\n0.861075 0.769587 0.140420 O\n0.849024 0.771726 0.640375 O\n0.213129 0.224790 0.357848 O\n0.215469 0.230791 0.860601 O\n0.211825 0.729014 0.358621 O\n0.208965 0.729461 0.861162 O\n0.708335 0.228841 0.359602 O\n0.708906 0.231648 0.862038 O\n0.707739 0.728817 0.358036 O\n0.710467 0.730457 0.861732 O\n0.421851 0.068671 0.249216 O\n0.422007 0.069961 0.750616 O\n0.414276 0.570517 0.244044 O\n0.420731 0.570845 0.749855 O\n0.914081 0.070342 0.244537 O\n0.920818 0.071343 0.750762 O\n0.922465 0.568399 0.248987 O\n0.921100 0.569143 0.750629 O\n0.170518 0.429449 0.249708 O\n0.173018 0.430761 0.751394 O\n0.164611 0.925235 0.243649 O\n0.170783 0.930647 0.750334 O\n0.671040 0.431201 0.249948 O\n0.671017 0.429797 0.756409 O\n0.671524 0.928749 0.249987 O\n0.671981 0.929958 0.750366 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"La",
"Sm",
"Mn",
"Fe",
"O"
],
"chemical_system": "Fe-La-Mn-O-Sm",
"density": 5.875085416487882,
"density_atomic": 0.06760606191018143,
"volume": 2129.986512027758,
"volume_molar": 8.907693466897635,
"formula_full": "La28 Sm4 Mn24 Fe8 O80",
"formula_reduced": "La7SmMn6(FeO10)2",
"formula_anonymous": "AB2C6D7E20",
"energy": -1254.93535104,
"energy_per_atom": -8.714828826666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1141.89535104,
"band_gap": 0.1420000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 151.5505507,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:19.966000Z",
"spacegroup": 1
},
{
"id": "mp-1195127",
"created_at": "2022-09-04T14:46:29.504303Z",
"structure_string": "Ba12 Zn12 B42 Pb6 O93\n1.0\n3.592499 -6.222392 0.000000\n3.592499 6.222392 0.000000\n0.000000 0.000000 47.828570\nBa Zn B Pb O\n12 12 42 6 93\ndirect\n0.076661 0.240963 0.222893 Ba\n0.759037 0.835698 0.889560 Ba\n0.164302 0.923339 0.556227 Ba\n0.730972 0.812911 0.358781 Ba\n0.187089 0.918061 0.025448 Ba\n0.081939 0.269028 0.692115 Ba\n0.487056 0.238347 0.412973 Ba\n0.761653 0.248709 0.079639 Ba\n0.751291 0.512944 0.746306 Ba\n0.410093 0.814182 0.276340 Ba\n0.185818 0.595911 0.943007 Ba\n0.404089 0.589907 0.609673 Ba\n0.400816 0.144986 0.334427 Zn\n0.855014 0.255829 0.001094 Zn\n0.744171 0.599184 0.667760 Zn\n0.814564 0.902366 0.432015 Zn\n0.097634 0.912199 0.098681 Zn\n0.087801 0.185436 0.765348 Zn\n0.397441 0.889197 0.202798 Zn\n0.110803 0.508244 0.869465 Zn\n0.491756 0.602559 0.536132 Zn\n0.075049 0.144185 0.300715 Zn\n0.855815 0.930864 0.967382 Zn\n0.069136 0.924951 0.634049 Zn\n0.679956 0.730015 0.219462 B\n0.269985 0.949941 0.886128 B\n0.050059 0.320044 0.552795 B\n0.781407 0.676460 0.286368 B\n0.323540 0.104947 0.953034 B\n0.895053 0.218593 0.619701 B\n0.105596 0.288380 0.360599 B\n0.711620 0.817216 0.027266 B\n0.182784 0.894404 0.693932 B\n0.107251 0.333870 0.415330 B\n0.666130 0.773381 0.081996 B\n0.226619 0.892749 0.748663 B\n0.513638 0.290016 0.273859 B\n0.709984 0.223622 0.940525 B\n0.776378 0.486362 0.607192 B\n0.947829 0.614553 0.221697 B\n0.385447 0.333276 0.888364 B\n0.666724 0.052171 0.555031 B\n0.223200 0.674989 0.348202 B\n0.325011 0.548211 0.014868 B\n0.451789 0.776800 0.681535 B\n0.377448 0.733535 0.414734 B\n0.266465 0.643913 0.081401 B\n0.356087 0.622552 0.748068 B\n0.993947 0.619812 0.413835 B\n0.380188 0.374136 0.080502 B\n0.625864 0.006053 0.747169 B\n0.550410 0.329812 0.219286 B\n0.670188 0.220598 0.885953 B\n0.779402 0.449590 0.552620 B\n0.908933 0.418196 0.282037 B\n0.581804 0.490738 0.948703 B\n0.509262 0.091067 0.615370 B\n0.388545 0.040961 0.482755 B\n0.959039 0.347584 0.149422 B\n0.652416 0.611455 0.816089 B\n0.839153 0.417229 0.353316 B\n0.582771 0.421924 0.019983 B\n0.578076 0.160847 0.686650 B\n0.213963 0.758742 0.148921 B\n0.241258 0.455221 0.815587 B\n0.544779 0.786037 0.482254 B\n0.134973 0.240487 0.485064 Pb\n0.759513 0.894486 0.151731 Pb\n0.105514 0.865027 0.818397 Pb\n0.848710 0.560662 0.485965 Pb\n0.439338 0.288048 0.152632 Pb\n0.711952 0.151290 0.819299 Pb\n0.884524 0.254607 0.354012 O\n0.745393 0.629917 0.020678 O\n0.370083 0.115476 0.687345 O\n0.155640 0.662102 0.224200 O\n0.337898 0.493538 0.890867 O\n0.506462 0.844360 0.557533 O\n0.831722 0.665393 0.413396 O\n0.334607 0.166329 0.080063 O\n0.833671 0.168278 0.746729 O\n0.440121 0.220987 0.244983 O\n0.779013 0.219134 0.911650 O\n0.780866 0.559879 0.578317 O\n0.067855 0.182553 0.438365 O\n0.817447 0.885302 0.105032 O\n0.114698 0.932145 0.771698 O\n0.432321 0.175483 0.196442 O\n0.824517 0.256837 0.863109 O\n0.743163 0.567679 0.529776 O\n0.634861 0.384136 0.355121 O\n0.615864 0.250725 0.021788 O\n0.749275 0.365139 0.688454 O\n0.109379 0.222543 0.389693 O\n0.777457 0.886837 0.056359 O\n0.113163 0.890621 0.723026 O\n0.579570 0.900255 0.410238 O\n0.099745 0.679315 0.076905 O\n0.320685 0.420430 0.743572 O\n0.785646 0.403513 0.219034 O\n0.596487 0.382132 0.885701 O\n0.617868 0.214354 0.552368 O\n0.646575 0.899942 0.222113 O\n0.100058 0.746632 0.888779 O\n0.253368 0.353425 0.555446 O\n0.081284 0.386486 0.280749 O\n0.613514 0.694798 0.947415 O\n0.305202 0.918716 0.614082 O\n0.386699 0.865531 0.338708 O\n0.134469 0.521167 0.005374 O\n0.478833 0.613301 0.672041 O\n0.328507 0.526810 0.420195 O\n0.473190 0.801697 0.086862 O\n0.198303 0.671493 0.753529 O\n0.578266 0.520410 0.278284 O\n0.479590 0.057856 0.944950 O\n0.942144 0.421734 0.611617 O\n0.129351 0.142059 0.341909 O\n0.857941 0.987293 0.008576 O\n0.012707 0.870649 0.675243 O\n0.346039 0.145833 0.292979 O\n0.854167 0.200206 0.959646 O\n0.799794 0.653961 0.626313 O\n0.896478 0.779914 0.221805 O\n0.220086 0.116564 0.888472 O\n0.883436 0.103522 0.555139 O\n0.729666 0.791598 0.472172 O\n0.208402 0.938068 0.138838 O\n0.061932 0.270334 0.805505 O\n0.807733 0.867598 0.295502 O\n0.132402 0.940135 0.962168 O\n0.059865 0.192267 0.628835 O\n0.952255 0.632437 0.285129 O\n0.367563 0.319818 0.951795 O\n0.680182 0.047745 0.618462 O\n0.451803 0.248000 0.473368 O\n0.752000 0.203803 0.140035 O\n0.796197 0.548197 0.806702 O\n0.196551 0.927130 0.496791 O\n0.072870 0.269422 0.163458 O\n0.730578 0.803449 0.830125 O\n0.945220 0.407974 0.414783 O\n0.592026 0.537246 0.081450 O\n0.462754 0.054780 0.748117 O\n0.009266 0.632517 0.350710 O\n0.367483 0.376749 0.017376 O\n0.623251 0.990734 0.684043 O\n0.521977 0.522959 0.214199 O\n0.477041 0.999018 0.880866 O\n0.000982 0.478023 0.547533 O\n0.701708 0.255771 0.279950 O\n0.744229 0.445937 0.946616 O\n0.554063 0.298292 0.613283 O\n0.379945 0.772464 0.164311 O\n0.227536 0.607480 0.830978 O\n0.392520 0.620055 0.497644 O\n0.210610 0.784645 0.413655 O\n0.215355 0.425965 0.080322 O\n0.574035 0.789390 0.746989 O\n0.271054 0.517983 0.355495 O\n0.482017 0.753071 0.022161 O\n0.246929 0.728946 0.688828 O\n0.532623 0.969890 0.475760 O\n0.030110 0.562732 0.142426 O\n0.437268 0.467377 0.809093 O\n",
"nsites": 165,
"nelements": 5,
"elements": [
"Ba",
"Zn",
"B",
"Pb",
"O"
],
"chemical_system": "B-Ba-O-Pb-Zn",
"density": 4.362770521112034,
"density_atomic": 0.07716360849025773,
"volume": 2138.313684757654,
"volume_molar": 7.804379393118095,
"formula_full": "Ba12 Zn12 B42 Pb6 O93",
"formula_reduced": "Ba4Zn4B14Pb2O31",
"formula_anonymous": "A2B4C4D14E31",
"energy": -1254.9432065,
"energy_per_atom": -7.6057164030303035,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1191.0522065,
"band_gap": 3.6828,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0145373,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:40.867000Z",
"spacegroup": 145
},
{
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"created_at": "2022-09-04T14:45:59.505174Z",
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Fe\n0.443976 0.082278 0.460380 B\n0.417126 0.449769 0.626485 B\n0.917126 0.949769 0.373515 B\n0.920864 0.936979 0.595284 B\n0.568042 0.925384 0.651070 B\n0.431958 0.425384 0.848930 B\n0.549366 0.583582 0.928871 B\n0.049366 0.416418 0.571129 B\n0.556024 0.582278 0.039620 B\n0.079136 0.436979 0.904716 B\n0.082717 0.447259 0.015929 B\n0.068042 0.074616 0.848930 B\n0.582874 0.949769 0.873515 B\n0.431122 0.074788 0.792935 B\n0.056024 0.417722 0.460380 B\n0.931958 0.925384 0.151070 B\n0.068878 0.074788 0.292935 B\n0.945033 0.581428 0.318392 B\n0.568878 0.925212 0.207065 B\n0.568878 0.574788 0.707065 B\n0.420864 0.436979 0.404716 B\n0.917126 0.550231 0.873515 B\n0.082874 0.449769 0.126485 B\n0.443976 0.417722 0.960380 B\n0.921224 0.559200 0.762698 B\n0.549366 0.916418 0.428871 B\n0.578776 0.559200 0.262698 B\n0.445033 0.418572 0.181608 B\n0.079136 0.063021 0.404716 B\n0.917283 0.947259 0.484071 B\n0.450634 0.083582 0.571129 B\n0.917283 0.552741 0.984071 B\n0.431958 0.074616 0.348930 B\n0.417126 0.050231 0.126485 B\n0.417283 0.052741 0.015929 B\n0.579136 0.563021 0.595284 B\n0.921224 0.940800 0.262698 B\n0.931122 0.574788 0.207065 B\n0.068878 0.425212 0.792935 B\n0.056024 0.082278 0.960380 B\n0.445033 0.081428 0.681608 B\n0.568042 0.574616 0.151070 B\n0.554967 0.581428 0.818392 B\n0.950634 0.583582 0.428871 B\n0.078776 0.440800 0.237302 B\n0.943976 0.917722 0.039620 B\n0.420864 0.063021 0.904716 B\n0.082717 0.052741 0.515929 B\n0.945033 0.918572 0.818392 B\n0.417283 0.447259 0.515929 B\n0.582717 0.552741 0.484071 B\n0.049366 0.083582 0.071129 B\n0.082874 0.050231 0.626485 B\n0.943976 0.582278 0.539620 B\n0.931122 0.925212 0.707065 B\n0.431122 0.425212 0.292935 B\n0.078776 0.059200 0.737302 B\n0.582717 0.947259 0.984071 B\n0.054967 0.418572 0.681608 B\n0.579136 0.936979 0.095284 B\n0.421224 0.440800 0.737302 B\n0.931958 0.574616 0.651070 B\n0.068042 0.425384 0.348930 B\n0.920864 0.563021 0.095284 B\n0.582874 0.550231 0.373515 B\n0.054967 0.081428 0.181608 B\n0.450634 0.416418 0.071129 B\n0.421224 0.059200 0.237302 B\n0.556024 0.917722 0.539620 B\n0.554967 0.918572 0.318392 B\n0.950634 0.916418 0.928871 B\n0.578776 0.940800 0.762698 B\n",
"nsites": 164,
"nelements": 3,
"elements": [
"Nd",
"Fe",
"B"
],
"chemical_system": "B-Fe-Nd",
"density": 7.3572674933874165,
"density_atomic": 0.0945627016117482,
"volume": 1734.2990122399917,
"volume_molar": 6.368410226608654,
"formula_full": "Nd20 Fe72 B72",
"formula_reduced": "Nd5(FeB)18",
"formula_anonymous": "A5B18C18",
"energy": -1255.72903842,
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"updated_at": "2021-11-28T01:36:49.054000Z",
"spacegroup": 56
},
{
"id": "mp-729560",
"created_at": "2022-09-04T14:47:23.371952Z",
"structure_string": "Sr40 P24 Br2 O96 F6\n1.0\n4.954719 -8.581825 0.000000\n4.954719 8.581825 0.000000\n0.000000 0.000000 29.416268\nSr P Br O F\n40 24 2 96 6\ndirect\n0.259804 0.988148 0.062612 Sr\n0.242979 0.991765 0.561644 Sr\n0.238646 0.993020 0.313421 Sr\n0.243220 0.991745 0.811693 Sr\n0.011852 0.271656 0.062612 Sr\n0.006980 0.245625 0.313421 Sr\n0.008235 0.251214 0.561644 Sr\n0.008255 0.251475 0.811693 Sr\n0.333333 0.666667 0.126433 Sr\n0.333333 0.666667 0.375170 Sr\n0.333333 0.666667 0.250850 Sr\n0.333333 0.666667 0.624744 Sr\n0.333333 0.666667 0.499312 Sr\n0.333333 0.666667 0.874722 Sr\n0.333333 0.666667 0.749136 Sr\n0.333333 0.666667 0.999426 Sr\n0.266497 0.254615 0.187232 Sr\n0.249778 0.241635 0.436470 Sr\n0.251465 0.243218 0.686688 Sr\n0.251052 0.242895 0.937055 Sr\n0.728344 0.740196 0.062612 Sr\n0.748525 0.756780 0.811693 Sr\n0.754375 0.761354 0.313421 Sr\n0.748786 0.757021 0.561644 Sr\n0.666667 0.333333 0.997697 Sr\n0.666667 0.333333 0.124466 Sr\n0.666667 0.333333 0.251960 Sr\n0.666667 0.333333 0.500021 Sr\n0.666667 0.333333 0.375320 Sr\n0.666667 0.333333 0.873721 Sr\n0.666667 0.333333 0.749649 Sr\n0.666667 0.333333 0.624157 Sr\n0.988118 0.733503 0.187232 Sr\n0.991858 0.750222 0.436470 Sr\n0.991753 0.748535 0.686688 Sr\n0.991844 0.748948 0.937055 Sr\n0.745385 0.011882 0.187232 Sr\n0.758365 0.008142 0.436470 Sr\n0.756782 0.008247 0.686688 Sr\n0.757105 0.008156 0.937055 Sr\n0.035378 0.406202 0.187641 P\n0.029653 0.398570 0.437794 P\n0.029342 0.397777 0.687606 P\n0.029624 0.397549 0.937447 P\n0.370824 0.964622 0.187641 P\n0.368917 0.970347 0.437794 P\n0.368435 0.970658 0.687606 P\n0.367925 0.970376 0.937447 P\n0.398278 0.365440 0.061749 P\n0.404410 0.373309 0.312957 P\n0.397710 0.368411 0.562565 P\n0.397713 0.368416 0.812637 P\n0.593798 0.629176 0.187641 P\n0.601430 0.631083 0.437794 P\n0.602223 0.631565 0.687606 P\n0.602451 0.632075 0.937447 P\n0.634560 0.032838 0.061749 P\n0.626691 0.031102 0.312957 P\n0.631589 0.029300 0.562565 P\n0.631584 0.029297 0.812637 P\n0.967162 0.601722 0.061749 P\n0.968898 0.595590 0.312957 P\n0.970700 0.602290 0.562565 P\n0.970703 0.602287 0.812637 P\n0.000000 0.000000 0.111180 Br\n0.000000 0.000000 0.236924 Br\n0.264995 0.913076 0.144643 O\n0.268149 0.910279 0.230819 O\n0.262216 0.918917 0.394998 O\n0.261533 0.919647 0.644882 O\n0.262118 0.918234 0.730538 O\n0.262263 0.917606 0.480587 O\n0.261113 0.918908 0.894723 O\n0.261421 0.917547 0.980326 O\n0.147146 0.667904 0.062795 O\n0.149425 0.668798 0.312878 O\n0.150847 0.670824 0.562818 O\n0.150853 0.670747 0.812857 O\n0.123240 0.588293 0.186537 O\n0.117105 0.580639 0.437615 O\n0.117318 0.579919 0.687496 O\n0.116654 0.579628 0.937642 O\n0.086924 0.351919 0.144643 O\n0.081083 0.343299 0.394998 O\n0.089721 0.357871 0.230819 O\n0.080353 0.341886 0.644882 O\n0.082394 0.344657 0.480587 O\n0.081092 0.342205 0.894723 O\n0.081766 0.343884 0.730538 O\n0.082453 0.343874 0.980326 O\n0.463534 0.882895 0.437615 O\n0.465053 0.876760 0.186537 O\n0.462973 0.883346 0.937642 O\n0.462601 0.882682 0.687496 O\n0.332096 0.479243 0.062795 O\n0.331202 0.480627 0.312878 O\n0.329176 0.480023 0.562818 O\n0.329253 0.480106 0.812857 O\n0.520757 0.852854 0.062795 O\n0.519373 0.850575 0.312878 O\n0.519894 0.849147 0.812857 O\n0.519977 0.849153 0.562818 O\n0.411707 0.534947 0.186537 O\n0.419361 0.536466 0.437615 O\n0.420081 0.537399 0.687496 O\n0.420372 0.537027 0.937642 O\n0.365879 0.270795 0.106451 O\n0.325342 0.249763 0.021351 O\n0.347516 0.264328 0.355171 O\n0.357426 0.270366 0.269319 O\n0.341925 0.261637 0.519816 O\n0.343827 0.262030 0.605488 O\n0.341923 0.261675 0.769865 O\n0.343837 0.262042 0.855545 O\n0.648081 0.735005 0.144643 O\n0.642129 0.731851 0.230819 O\n0.656701 0.737784 0.394998 O\n0.655343 0.737737 0.480587 O\n0.658114 0.738467 0.644882 O\n0.656116 0.737882 0.730538 O\n0.657795 0.738887 0.894723 O\n0.656126 0.738579 0.980326 O\n0.579380 0.458967 0.056355 O\n0.586214 0.469644 0.314209 O\n0.579897 0.462628 0.562484 O\n0.579885 0.462596 0.812473 O\n0.482802 0.145006 0.187277 O\n0.479802 0.150599 0.438003 O\n0.480032 0.150821 0.687806 O\n0.478760 0.150592 0.937398 O\n0.662204 0.517198 0.187277 O\n0.670797 0.520198 0.438003 O\n0.670790 0.519968 0.687806 O\n0.671832 0.521240 0.937398 O\n0.541033 0.120413 0.056355 O\n0.530356 0.116569 0.314209 O\n0.537404 0.117289 0.812473 O\n0.537372 0.117269 0.562484 O\n0.924421 0.674658 0.021351 O\n0.912940 0.642574 0.269319 O\n0.904917 0.634121 0.106451 O\n0.919752 0.658077 0.769865 O\n0.916812 0.652484 0.355171 O\n0.919712 0.658075 0.519816 O\n0.918202 0.656173 0.605488 O\n0.918206 0.656163 0.855545 O\n0.879587 0.420620 0.056355 O\n0.883431 0.413786 0.314209 O\n0.882731 0.420103 0.562484 O\n0.882711 0.420115 0.812473 O\n0.854994 0.337796 0.187277 O\n0.849401 0.329203 0.438003 O\n0.849408 0.328168 0.937398 O\n0.849179 0.329210 0.687806 O\n0.750237 0.075579 0.021351 O\n0.729205 0.095083 0.106451 O\n0.729634 0.087060 0.269319 O\n0.738363 0.080288 0.519816 O\n0.735672 0.083188 0.355171 O\n0.737970 0.081798 0.605488 O\n0.738325 0.080248 0.769865 O\n0.737958 0.081794 0.855545 O\n0.000000 0.000000 0.442446 F\n0.000000 0.000000 0.337785 F\n0.000000 0.000000 0.563477 F\n0.000000 0.000000 0.688264 F\n0.000000 0.000000 0.813361 F\n0.000000 0.000000 0.939646 F\n",
"nsites": 168,
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"elements": [
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"P",
"Br",
"O",
"F"
],
"chemical_system": "Br-F-O-P-Sr",
"density": 4.021200623473035,
"density_atomic": 0.06715726935314946,
"volume": 2501.5906932809403,
"volume_molar": 8.96722099931179,
"formula_full": "Sr40 P24 Br2 O96 F6",
"formula_reduced": "Sr20P12Br(O16F)3",
"formula_anonymous": "AB3C12D20E48",
"energy": -1256.84533233,
"energy_per_atom": -7.48122221625,
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"energy_uncorrected": -1187.05333233,
"band_gap": 4.5981,
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"total_magnetization": 0.0001708,
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"updated_at": "2021-11-28T01:38:05.905000Z",
"spacegroup": 143
},
{
"id": "mp-667400",
"created_at": "2022-09-04T14:40:52.795158Z",
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"elements": [
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"density": 4.258578280714609,
"density_atomic": 0.06085300960987076,
"volume": 2497.822227273121,
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"updated_at": "2021-11-28T01:35:23.331000Z",
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},
{
"id": "mp-758598",
"created_at": "2022-09-04T14:48:28.064159Z",
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"updated_at": "2021-11-28T01:39:19.146000Z",
"spacegroup": 169
},
{
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0.251137 O\n0.063911 0.931147 0.717541 O\n0.850798 0.373144 0.995090 O\n0.867236 0.936089 0.717541 O\n0.766402 0.241197 0.184958 O\n0.229504 0.257880 0.751137 O\n0.269264 0.736618 0.271604 O\n0.257880 0.028376 0.251137 O\n0.074361 0.641312 0.756659 O\n0.429180 0.359152 0.233170 O\n0.146595 0.962473 0.010163 O\n0.962473 0.815878 0.510163 O\n0.358688 0.433049 0.756659 O\n0.929972 0.570820 0.233170 O\n0.467354 0.730736 0.271604 O\n0.595038 0.697076 0.252723 O\n0.241102 0.976190 0.725042 O\n0.525205 0.766402 0.684958 O\n0.474795 0.233598 0.184958 O\n0.404962 0.302924 0.752723 O\n0.264912 0.241102 0.225042 O\n0.302924 0.897962 0.252723 O\n0.312162 0.405519 0.224947 O\n0.906643 0.312162 0.724947 O\n0.570820 0.640848 0.733170 O\n0.068853 0.132764 0.717541 O\n0.199471 0.604273 0.772944 O\n0.373144 0.522346 0.495090 O\n0.099530 0.907598 0.299994 O\n0.140616 0.564096 0.189123 O\n0.092402 0.191932 0.299994 O\n0.730736 0.263382 0.771604 O\n0.522346 0.149202 0.995090 O\n0.023810 0.264912 0.725042 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"updated_at": "2021-11-28T01:35:04.950000Z",
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},
{
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"created_at": "2022-09-04T14:39:36.654084Z",
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"formula_full": "Si24 As8 H144 C48 O12",
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"updated_at": "2021-11-28T01:34:30.649000Z",
"spacegroup": 43
}
]
}