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{
"id": "mp-683995",
"created_at": "2022-09-04T14:48:16.031757Z",
"structure_string": "Re12 C56 N4 O64\n1.0\n17.733154 0.000000 0.000000\n0.000000 9.387652 0.000000\n0.000000 1.470898 14.093500\nRe C N O\n12 56 4 64\ndirect\n0.117354 0.781874 0.123402 Re\n0.089536 0.715600 0.598633 Re\n0.410464 0.715600 0.098633 Re\n0.882646 0.218126 0.876598 Re\n0.217354 0.118279 0.002358 Re\n0.589536 0.284400 0.901367 Re\n0.910464 0.284400 0.401367 Re\n0.282646 0.118279 0.502358 Re\n0.717354 0.881721 0.497642 Re\n0.617354 0.218126 0.376598 Re\n0.382646 0.781874 0.623402 Re\n0.782646 0.881721 0.997642 Re\n0.811508 0.972101 0.114976 C\n0.246792 0.195815 0.123446 C\n0.840931 0.707493 0.033330 C\n0.112772 0.014282 0.069850 C\n0.141811 0.830690 0.252909 C\n0.477030 0.792040 0.989283 C\n0.311508 0.027899 0.385024 C\n0.486593 0.784408 0.661474 C\n0.887228 0.985718 0.930150 C\n0.659208 0.351863 0.792213 C\n0.411957 0.739174 0.491729 C\n0.374358 0.575694 0.663039 C\n0.971769 0.167924 0.316016 C\n0.346787 0.605261 0.013072 C\n0.522970 0.207960 0.010717 C\n0.688492 0.972101 0.614976 C\n0.528231 0.167924 0.816016 C\n0.471769 0.832076 0.183984 C\n0.588043 0.260826 0.508271 C\n0.809296 0.805187 0.558470 C\n0.309296 0.194813 0.941530 C\n0.690704 0.805187 0.058470 C\n0.612772 0.985718 0.430150 C\n0.358189 0.830690 0.752909 C\n0.340931 0.292507 0.466670 C\n0.840792 0.351863 0.292213 C\n0.523042 0.447206 0.871747 C\n0.022970 0.792040 0.489283 C\n0.986593 0.215592 0.838526 C\n0.641811 0.169310 0.247091 C\n0.659069 0.707493 0.533330 C\n0.253208 0.195815 0.623446 C\n0.159208 0.648137 0.707787 C\n0.746792 0.804185 0.376554 C\n0.028231 0.832076 0.683984 C\n0.625642 0.424306 0.336961 C\n0.088043 0.739174 0.991729 C\n0.013407 0.784408 0.161474 C\n0.159069 0.292507 0.966670 C\n0.977030 0.207960 0.510717 C\n0.190704 0.194813 0.441530 C\n0.387228 0.014282 0.569850 C\n0.188492 0.027899 0.885024 C\n0.858189 0.169310 0.747091 C\n0.976958 0.447206 0.371747 C\n0.023042 0.552794 0.628253 C\n0.153213 0.605261 0.513072 C\n0.513407 0.215592 0.338526 C\n0.911957 0.260826 0.008271 C\n0.753208 0.804185 0.876554 C\n0.653213 0.394739 0.986928 C\n0.874358 0.424306 0.836961 C\n0.125642 0.575694 0.163039 C\n0.846787 0.394739 0.486928 C\n0.476958 0.552794 0.128253 C\n0.340792 0.648137 0.207787 C\n0.728075 0.081948 0.944628 N\n0.228075 0.918052 0.555372 N\n0.771925 0.081948 0.444628 N\n0.271925 0.918052 0.055372 N\n0.944878 0.917511 0.929550 O\n0.768920 0.757808 0.308782 O\n0.689450 0.459376 0.035301 O\n0.482929 0.545087 0.856129 O\n0.555122 0.917511 0.429550 O\n0.810550 0.459376 0.535301 O\n0.365444 0.237332 0.905947 O\n0.872082 0.546780 0.812317 O\n0.698542 0.393615 0.730627 O\n0.634556 0.762668 0.094053 O\n0.548827 0.790238 0.688472 O\n0.451173 0.209762 0.311528 O\n0.515745 0.838945 0.928155 O\n0.991943 0.897300 0.731533 O\n0.624344 0.602664 0.551325 O\n0.124344 0.397336 0.948675 O\n0.845251 0.088949 0.442700 O\n0.824503 0.030185 0.181793 O\n0.375656 0.397336 0.448675 O\n0.569501 0.293601 0.581557 O\n0.127918 0.453220 0.187683 O\n0.675497 0.030185 0.681793 O\n0.517071 0.454913 0.143871 O\n0.154349 0.855038 0.330502 O\n0.865444 0.762668 0.594053 O\n0.015745 0.161055 0.571845 O\n0.154749 0.911051 0.557300 O\n0.175497 0.969815 0.818207 O\n0.189450 0.540624 0.464699 O\n0.048827 0.209762 0.811528 O\n0.738024 0.200271 0.414790 O\n0.508057 0.897300 0.231533 O\n0.654749 0.088949 0.942700 O\n0.008057 0.102700 0.268467 O\n0.017071 0.545087 0.356129 O\n0.345651 0.855038 0.830502 O\n0.198542 0.606385 0.769373 O\n0.761976 0.200271 0.914790 O\n0.731080 0.757808 0.808782 O\n0.982929 0.454913 0.643871 O\n0.845651 0.144962 0.669498 O\n0.310550 0.540624 0.964699 O\n0.951173 0.790238 0.188472 O\n0.134556 0.237332 0.405947 O\n0.654349 0.144962 0.169498 O\n0.484255 0.161055 0.071845 O\n0.930499 0.293601 0.081557 O\n0.324503 0.969815 0.318207 O\n0.345251 0.911051 0.057300 O\n0.801458 0.393615 0.230627 O\n0.444878 0.082489 0.570450 O\n0.984255 0.838945 0.428155 O\n0.231080 0.242192 0.691218 O\n0.372082 0.453220 0.687683 O\n0.268920 0.242192 0.191218 O\n0.875656 0.602664 0.051325 O\n0.238024 0.799729 0.085210 O\n0.491943 0.102700 0.768467 O\n0.627918 0.546780 0.312317 O\n0.261976 0.799729 0.585210 O\n0.055122 0.082489 0.070450 O\n0.430499 0.706399 0.418443 O\n0.069501 0.706399 0.918443 O\n0.301458 0.606385 0.269373 O\n",
"nsites": 136,
"nelements": 4,
"elements": [
"Re",
"C",
"N",
"O"
],
"chemical_system": "C-N-O-Re",
"density": 2.8218979554626213,
"density_atomic": 0.05796650031936666,
"volume": 2346.182696052159,
"volume_molar": 10.389001797281175,
"formula_full": "Re12 C56 N4 O64",
"formula_reduced": "Re3C14NO16",
"formula_anonymous": "AB3C14D16",
"energy": -1149.49990308,
"energy_per_atom": -8.452205169705882,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1104.08790308,
"band_gap": 4.1162,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011215,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:45.675000Z",
"spacegroup": 14
},
{
"id": "mp-1076170",
"created_at": "2022-09-04T14:42:24.892754Z",
"structure_string": "Sr24 Ca8 Ti24 Mn8 O80\n1.0\n-0.007109 -0.021856 11.170254\n11.408466 0.004924 -0.007221\n-5.694062 15.820300 -5.611959\nSr Ca Ti Mn O\n24 8 24 8 80\ndirect\n0.303576 0.060382 0.609168 Sr\n0.308911 0.561982 0.611665 Sr\n0.810894 0.062838 0.611322 Sr\n0.809011 0.561426 0.613807 Sr\n0.198297 0.435896 0.387694 Sr\n0.196830 0.439856 0.889537 Sr\n0.197611 0.934563 0.387395 Sr\n0.697732 0.434928 0.388705 Sr\n0.697048 0.439377 0.889986 Sr\n0.696809 0.935008 0.387815 Sr\n0.700693 0.936304 0.893986 Sr\n0.061410 0.297166 0.111616 Sr\n0.059413 0.298655 0.611944 Sr\n0.059115 0.802584 0.613190 Sr\n0.557797 0.300139 0.611662 Sr\n0.556687 0.794050 0.110913 Sr\n0.556415 0.793912 0.608454 Sr\n0.447074 0.200691 0.387657 Sr\n0.446883 0.201754 0.892346 Sr\n0.446791 0.702154 0.388250 Sr\n0.446241 0.701122 0.891306 Sr\n0.945927 0.203294 0.388167 Sr\n0.948561 0.202054 0.891458 Sr\n0.945211 0.702364 0.387212 Sr\n0.305579 0.063986 0.104001 Ca\n0.303820 0.566437 0.102395 Ca\n0.802969 0.064928 0.105375 Ca\n0.804885 0.568042 0.104876 Ca\n0.196009 0.934323 0.892878 Ca\n0.060213 0.787795 0.104441 Ca\n0.558877 0.287493 0.105782 Ca\n0.947608 0.706468 0.891870 Ca\n0.007231 0.997954 0.001641 Ti\n0.003933 0.000306 0.498545 Ti\n0.004667 0.499758 0.998735 Ti\n0.005783 0.504182 0.503267 Ti\n0.505178 0.999335 0.000291 Ti\n0.502225 0.997451 0.494817 Ti\n0.506041 0.497754 0.001695 Ti\n0.505357 0.500874 0.500891 Ti\n0.256674 0.251249 0.000389 Ti\n0.255112 0.248706 0.501536 Ti\n0.254369 0.753440 0.001917 Ti\n0.253795 0.748663 0.500041 Ti\n0.759141 0.254202 0.007327 Ti\n0.755727 0.250504 0.502775 Ti\n0.759191 0.752248 0.002311 Ti\n0.754876 0.749445 0.501793 Ti\n0.101760 0.087570 0.244302 Ti\n0.107186 0.597647 0.246119 Ti\n0.604281 0.098218 0.246477 Ti\n0.607652 0.088597 0.751470 Ti\n0.603453 0.587639 0.245394 Ti\n0.368287 0.406814 0.246138 Ti\n0.855964 0.403343 0.245985 Ti\n0.860046 0.899076 0.246773 Ti\n0.109830 0.095072 0.753229 Mn\n0.109212 0.601253 0.753854 Mn\n0.614161 0.596394 0.752270 Mn\n0.361169 0.407120 0.751750 Mn\n0.357779 0.900250 0.244967 Mn\n0.357174 0.897574 0.752838 Mn\n0.862196 0.409741 0.752987 Mn\n0.867594 0.901900 0.752536 Mn\n0.124280 0.120681 0.489221 O\n0.129647 0.119669 0.994236 O\n0.122446 0.619572 0.488638 O\n0.123605 0.625682 0.992366 O\n0.625326 0.121669 0.493273 O\n0.627200 0.123754 0.995944 O\n0.622422 0.619306 0.488757 O\n0.629962 0.622973 0.997108 O\n0.140923 0.384574 0.016855 O\n0.129591 0.375745 0.502008 O\n0.139631 0.883084 0.018429 O\n0.129654 0.875545 0.502993 O\n0.637801 0.380453 0.015640 O\n0.630954 0.374692 0.503539 O\n0.640584 0.883365 0.015122 O\n0.631875 0.876701 0.506785 O\n0.373881 0.118735 0.490420 O\n0.378299 0.121521 0.997095 O\n0.373942 0.619340 0.489603 O\n0.375598 0.617930 0.994068 O\n0.873216 0.119045 0.489027 O\n0.876738 0.119384 0.995298 O\n0.873853 0.618742 0.489143 O\n0.881248 0.623968 0.997835 O\n0.390580 0.381702 0.018453 O\n0.379824 0.376456 0.501502 O\n0.386557 0.888103 0.016411 O\n0.381669 0.878493 0.505644 O\n0.885396 0.386057 0.014172 O\n0.880589 0.377549 0.502569 O\n0.891021 0.884720 0.018824 O\n0.879003 0.875898 0.502592 O\n0.081642 0.094572 0.136975 O\n0.075841 0.081789 0.628195 O\n0.082735 0.598659 0.135800 O\n0.071135 0.584133 0.626264 O\n0.585599 0.096959 0.135815 O\n0.582862 0.094294 0.643798 O\n0.577430 0.587115 0.134480 O\n0.574415 0.583172 0.626315 O\n0.438047 0.411908 0.359853 O\n0.448650 0.412495 0.876425 O\n0.442860 0.914284 0.367773 O\n0.451970 0.915809 0.876504 O\n0.934221 0.415793 0.360469 O\n0.949383 0.413990 0.876875 O\n0.939009 0.918375 0.363931 O\n0.950396 0.905783 0.875847 O\n0.328575 0.285461 0.137985 O\n0.323447 0.292320 0.626474 O\n0.325422 0.780042 0.128448 O\n0.322090 0.793861 0.628569 O\n0.824993 0.286977 0.134838 O\n0.827031 0.296484 0.627237 O\n0.827266 0.787648 0.134849 O\n0.822677 0.790657 0.628057 O\n0.184191 0.194882 0.357267 O\n0.200388 0.212906 0.877517 O\n0.184552 0.698891 0.362441 O\n0.200696 0.720626 0.877750 O\n0.684438 0.197477 0.362638 O\n0.690799 0.202982 0.859801 O\n0.680605 0.692335 0.360929 O\n0.708138 0.710544 0.877734 O\n0.434546 0.067648 0.239667 O\n0.443522 0.066605 0.751337 O\n0.426816 0.565551 0.239291 O\n0.429997 0.575443 0.752418 O\n0.932914 0.055237 0.240494 O\n0.925609 0.072189 0.752326 O\n0.936413 0.548013 0.238906 O\n0.926918 0.584988 0.759898 O\n0.199692 0.455534 0.248278 O\n0.177230 0.432392 0.751387 O\n0.169906 0.937203 0.240767 O\n0.178409 0.928200 0.760621 O\n0.684056 0.434540 0.240420 O\n0.677847 0.427529 0.751106 O\n0.692900 0.953588 0.247834 O\n0.674467 0.940761 0.751893 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr-Ti",
"density": 4.360931493777163,
"density_atomic": 0.07146474258260813,
"volume": 2014.9796220639332,
"volume_molar": 8.426729800417089,
"formula_full": "Sr24 Ca8 Ti24 Mn8 O80",
"formula_reduced": "Sr3CaTi3MnO10",
"formula_anonymous": "ABC3D3E10",
"energy": -1172.62264068,
"energy_per_atom": -8.1432127825,
"energy_above_hull": null,
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"energy_uncorrected": -1104.31864068,
"band_gap": 0.0,
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"total_magnetization": 43.5954998,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:49.132000Z",
"spacegroup": 1
},
{
"id": "mp-1076204",
"created_at": "2022-09-04T14:46:28.240641Z",
"structure_string": "La28 Sm4 Cr8 Fe24 O80\n1.0\n0.000156 -0.006159 11.131412\n11.681328 -0.005742 -0.000222\n-5.848811 15.983964 -5.574030\nLa Sm Cr Fe O\n28 4 8 24 80\ndirect\n0.298703 0.064127 0.114289 La\n0.300762 0.062642 0.612481 La\n0.305281 0.563055 0.610796 La\n0.804330 0.064052 0.612543 La\n0.803578 0.564673 0.114735 La\n0.804193 0.561314 0.610607 La\n0.192740 0.436724 0.388674 La\n0.186793 0.437342 0.887644 La\n0.186052 0.937684 0.386052 La\n0.187783 0.935809 0.885658 La\n0.691883 0.437235 0.387877 La\n0.691425 0.934944 0.387680 La\n0.687155 0.935879 0.885305 La\n0.054265 0.299307 0.114160 La\n0.053207 0.300192 0.610711 La\n0.053468 0.799514 0.610957 La\n0.550185 0.298305 0.112974 La\n0.556692 0.299198 0.614259 La\n0.549935 0.800914 0.115167 La\n0.554786 0.797721 0.610358 La\n0.443270 0.200847 0.389375 La\n0.439714 0.203108 0.887859 La\n0.441221 0.699765 0.385408 La\n0.436785 0.699142 0.885367 La\n0.939943 0.200506 0.386733 La\n0.940448 0.202262 0.887739 La\n0.941188 0.700137 0.387879 La\n0.936936 0.698483 0.885328 La\n0.297052 0.566036 0.112241 Sm\n0.800176 0.066055 0.112852 Sm\n0.686808 0.434349 0.887910 Sm\n0.051882 0.797473 0.114046 Sm\n0.998550 0.998293 0.002028 Cr\n0.997711 0.501140 0.000815 Cr\n0.499945 0.999677 0.000804 Cr\n0.500491 0.998924 0.499653 Cr\n0.499492 0.502661 0.001027 Cr\n0.248136 0.751092 0.001097 Cr\n0.749469 0.249461 0.000578 Cr\n0.749928 0.750610 0.001463 Cr\n0.002958 0.000517 0.499548 Fe\n0.004747 0.500383 0.499555 Fe\n0.504261 0.499026 0.499460 Fe\n0.252961 0.251924 0.001627 Fe\n0.254196 0.249459 0.499682 Fe\n0.254536 0.751018 0.499177 Fe\n0.753464 0.248642 0.499668 Fe\n0.753523 0.749830 0.499624 Fe\n0.109458 0.104539 0.250482 Fe\n0.112306 0.106443 0.750613 Fe\n0.114754 0.606652 0.251299 Fe\n0.111525 0.602865 0.747415 Fe\n0.614533 0.104968 0.251351 Fe\n0.612998 0.106576 0.751001 Fe\n0.610144 0.604632 0.249753 Fe\n0.612284 0.603357 0.749351 Fe\n0.361245 0.396798 0.249327 Fe\n0.362994 0.394448 0.748169 Fe\n0.359509 0.893562 0.248739 Fe\n0.362082 0.894427 0.748065 Fe\n0.862901 0.393794 0.250862 Fe\n0.859568 0.394005 0.749044 Fe\n0.863381 0.896698 0.249232 Fe\n0.861493 0.894485 0.748285 Fe\n0.112394 0.118487 0.476089 O\n0.112622 0.114987 0.979705 O\n0.114197 0.618613 0.475796 O\n0.111319 0.618950 0.980402 O\n0.613285 0.112843 0.476987 O\n0.611559 0.117183 0.978444 O\n0.614200 0.615981 0.476581 O\n0.611200 0.614695 0.974230 O\n0.135460 0.387982 0.023437 O\n0.138629 0.386271 0.523846 O\n0.132434 0.881478 0.027762 O\n0.137031 0.886016 0.523207 O\n0.630815 0.380761 0.020093 O\n0.636223 0.381113 0.522397 O\n0.637443 0.886085 0.026426 O\n0.635855 0.884967 0.522107 O\n0.361949 0.105706 0.475707 O\n0.363970 0.110889 0.979074 O\n0.364507 0.609857 0.476049 O\n0.360890 0.611814 0.977927 O\n0.864094 0.110664 0.476746 O\n0.860669 0.108336 0.979093 O\n0.864580 0.609570 0.476514 O\n0.856614 0.606379 0.973884 O\n0.382981 0.397895 0.025351 O\n0.387270 0.387104 0.521548 O\n0.381795 0.890313 0.021873 O\n0.387615 0.891319 0.524204 O\n0.882679 0.389251 0.021683 O\n0.887381 0.389310 0.523212 O\n0.887013 0.892845 0.030912 O\n0.886552 0.888526 0.522492 O\n0.108386 0.124237 0.146589 O\n0.090601 0.115914 0.639835 O\n0.113546 0.624384 0.146377 O\n0.090093 0.615177 0.637795 O\n0.614112 0.122657 0.146597 O\n0.604108 0.122588 0.644905 O\n0.612347 0.624127 0.145993 O\n0.590041 0.612357 0.638439 O\n0.450323 0.383498 0.359124 O\n0.467325 0.378573 0.853666 O\n0.456658 0.876416 0.354385 O\n0.460855 0.877946 0.854511 O\n0.952071 0.385229 0.361843 O\n0.963058 0.379418 0.854816 O\n0.950714 0.885439 0.360434 O\n0.961881 0.877910 0.854634 O\n0.347002 0.274577 0.139298 O\n0.339947 0.272463 0.637571 O\n0.356031 0.769854 0.143623 O\n0.340878 0.774818 0.637507 O\n0.856356 0.271404 0.144779 O\n0.838211 0.275588 0.637954 O\n0.869344 0.770796 0.147053 O\n0.838234 0.773493 0.637619 O\n0.200073 0.223437 0.361338 O\n0.206721 0.225223 0.862101 O\n0.202592 0.729064 0.361716 O\n0.209165 0.724820 0.854586 O\n0.701049 0.226443 0.362196 O\n0.711795 0.229646 0.857311 O\n0.700473 0.722635 0.361178 O\n0.712504 0.728316 0.855045 O\n0.423831 0.067916 0.251007 O\n0.421958 0.069643 0.751326 O\n0.416653 0.565713 0.243432 O\n0.421335 0.567792 0.748550 O\n0.915760 0.068874 0.245370 O\n0.923775 0.068606 0.751212 O\n0.925157 0.566613 0.251184 O\n0.921658 0.566131 0.748544 O\n0.173075 0.433134 0.251638 O\n0.173567 0.430679 0.749501 O\n0.167063 0.928815 0.245421 O\n0.172810 0.933170 0.749135 O\n0.670950 0.431560 0.249820 O\n0.672221 0.432904 0.755820 O\n0.675186 0.932549 0.250739 O\n0.671101 0.931563 0.748254 O\n",
"nsites": 144,
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"elements": [
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"Sm",
"Cr",
"Fe",
"O"
],
"chemical_system": "Cr-Fe-La-O-Sm",
"density": 6.015969694279241,
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"updated_at": "2021-11-28T01:37:39.791000Z",
"spacegroup": 1
},
{
"id": "mp-667448",
"created_at": "2022-09-04T14:45:57.919718Z",
"structure_string": "Si48 O96\n1.0\n-10.027903 10.027903 6.809103\n10.027903 -10.027903 6.809103\n10.027903 10.027903 -6.809103\nSi O\n48 96\ndirect\n0.021406 0.950581 0.682900 Si\n0.680690 0.674076 0.383050 Si\n0.070520 0.080055 0.155064 Si\n0.433449 0.585777 0.300835 Si\n0.043030 0.976337 0.311029 Si\n0.035136 0.588887 0.323689 Si\n0.284943 0.132615 0.699165 Si\n0.089346 0.703075 0.756258 Si\n0.416111 0.971962 0.676436 Si\n0.869674 0.719356 0.303040 Si\n0.665308 0.732001 0.688971 Si\n0.673298 0.075217 0.763825 Si\n0.057014 0.589535 0.904355 Si\n0.035198 0.128853 0.471006 Si\n0.291027 0.297640 0.616950 Si\n0.260325 0.583889 0.555850 Si\n0.295525 0.739675 0.323564 Si\n0.288553 0.964864 0.553751 Si\n0.924783 0.688608 0.598081 Si\n0.084544 0.929480 0.009535 Si\n0.661494 0.978594 0.929175 Si\n0.414223 0.715057 0.847672 Si\n0.657848 0.564192 0.528994 Si\n0.924991 0.915456 0.844936 Si\n0.416316 0.566634 0.696960 Si\n0.433366 0.130326 0.849682 Si\n0.435808 0.964802 0.093656 Si\n0.410465 0.314821 0.467479 Si\n0.280644 0.583684 0.150318 Si\n0.919945 0.075009 0.990465 Si\n0.023663 0.334692 0.066693 Si\n0.267999 0.956970 0.933307 Si\n0.265198 0.711447 0.676311 Si\n0.325924 0.708973 0.006614 Si\n0.871147 0.342152 0.906344 Si\n0.267681 0.338506 0.317100 Si\n0.028038 0.704475 0.444150 Si\n0.847341 0.942986 0.532521 Si\n0.666912 0.910654 0.613729 Si\n0.296925 0.053183 0.386271 Si\n0.685179 0.152659 0.095645 Si\n0.702360 0.319310 0.993386 Si\n0.090527 0.326702 0.401919 Si\n0.311392 0.909473 0.236175 Si\n0.867385 0.566551 0.152328 Si\n0.411113 0.734802 0.446249 Si\n0.946817 0.333088 0.243742 Si\n0.049419 0.732319 0.070825 Si\n0.342911 0.300197 0.537146 O\n0.176817 0.689717 0.344115 O\n0.030298 0.214709 0.432294 O\n0.637308 0.574949 0.427805 O\n0.955048 0.563087 0.221717 O\n0.570385 0.089390 0.123160 O\n0.964891 0.060507 0.083922 O\n0.785844 0.799295 0.778622 O\n0.955668 0.652381 0.511916 O\n0.162075 0.058114 0.714345 O\n0.787837 0.396009 0.390767 O\n0.020674 0.007222 0.221378 O\n0.119032 0.035109 0.095616 O\n0.005242 0.397070 0.609233 O\n0.152082 0.688048 0.690076 O\n0.162383 0.998611 0.339539 O\n0.353801 0.071668 0.909591 O\n0.175287 0.802075 0.156695 O\n0.147145 0.209504 0.572195 O\n0.763051 0.805765 0.462854 O\n0.552270 0.837925 0.896039 O\n0.167298 0.823183 0.512899 O\n0.324745 0.251047 0.686998 O\n0.355704 0.333194 0.382710 O\n0.162077 0.444210 0.090409 O\n0.556249 0.044332 0.696714 O\n0.659073 0.822844 0.660461 O\n0.349684 0.429969 0.673962 O\n0.712061 0.024464 0.697687 O\n0.341370 0.733331 0.778283 O\n0.041438 0.609746 0.807109 O\n0.362253 0.675255 0.926301 O\n0.966230 0.447224 0.876840 O\n0.345602 0.832702 0.655885 O\n0.251535 0.639952 0.224085 O\n0.324278 0.650316 0.080285 O\n0.343769 0.447730 0.285655 O\n0.666806 0.049516 0.022509 O\n0.001389 0.340927 0.163772 O\n0.140465 0.443751 0.488084 O\n0.310283 0.654398 0.487101 O\n0.389718 0.599942 0.207716 O\n0.570031 0.243993 0.919715 O\n0.765670 0.958562 0.568307 O\n0.910610 0.033770 0.480995 O\n0.645380 0.018593 0.843305 O\n0.537993 0.847918 0.535965 O\n0.392227 0.182003 0.792284 O\n0.756007 0.675722 0.326038 O\n0.266669 0.044952 0.608039 O\n0.941886 0.656231 0.103961 O\n0.780161 0.001076 0.958446 O\n0.436913 0.658630 0.391961 O\n0.950484 0.972993 0.617290 O\n0.197925 0.354620 0.373213 O\n0.603991 0.994758 0.391828 O\n0.939493 0.023415 0.904384 O\n0.802637 0.234330 0.192891 O\n0.055772 0.059420 0.400975 O\n0.564049 0.637747 0.313002 O\n0.748953 0.435951 0.073699 O\n0.992778 0.214156 0.013451 O\n0.178285 0.219839 0.220915 O\n0.975536 0.673224 0.687597 O\n0.311952 0.002028 0.464035 O\n0.552776 0.429615 0.519005 O\n0.347619 0.859535 0.303286 O\n0.194235 0.657089 0.957286 O\n0.997972 0.462007 0.309924 O\n0.555790 0.646199 0.717867 O\n0.027007 0.644296 0.977491 O\n0.658445 0.654798 0.599025 O\n0.415867 0.027449 0.775915 O\n0.998924 0.957371 0.779085 O\n0.940580 0.341555 0.996353 O\n0.782415 0.598003 0.567706 O\n0.790496 0.362692 0.937641 O\n0.981407 0.824713 0.626787 O\n0.817997 0.610282 0.210224 O\n0.200705 0.979326 0.986549 O\n0.976585 0.880968 0.916078 O\n0.042629 0.821715 0.041554 O\n0.326776 0.014373 0.302313 O\n0.928332 0.837923 0.282133 O\n0.360048 0.584133 0.611583 O\n0.985627 0.287939 0.312403 O\n0.602930 0.212163 0.608172 O\n0.699803 0.236949 0.042714 O\n0.400058 0.607773 0.789776 O\n0.425051 0.852855 0.062359 O\n0.177156 0.837617 0.836228 O\n0.972551 0.748465 0.388417 O\n0.401997 0.969702 0.184412 O\n0.785291 0.217585 0.815588 O\n0.390254 0.197363 0.431693 O\n0.345202 0.944228 0.003647 O\n",
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"elements": [
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],
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"density": 1.748562647913141,
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{
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"created_at": "2022-09-04T14:44:28.502621Z",
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"elements": [
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"updated_at": "2021-11-28T01:36:43.528000Z",
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},
{
"id": "mp-1076418",
"created_at": "2022-09-04T14:48:12.896346Z",
"structure_string": "La28 Sm4 Mn8 Fe24 O80\n1.0\n0.001054 0.019537 11.116040\n11.833073 0.001338 0.000759\n-5.915378 15.839255 -5.530134\nLa Sm Mn Fe O\n28 4 8 24 80\ndirect\n0.303045 0.062925 0.113682 La\n0.301599 0.063238 0.608235 La\n0.300845 0.565744 0.609914 La\n0.803910 0.064440 0.612457 La\n0.805160 0.563829 0.112469 La\n0.800676 0.564806 0.609408 La\n0.191524 0.434884 0.388444 La\n0.188674 0.434432 0.891843 La\n0.190420 0.934009 0.385522 La\n0.188733 0.937919 0.889498 La\n0.691047 0.435010 0.387083 La\n0.691876 0.936290 0.389517 La\n0.689409 0.935221 0.888964 La\n0.051890 0.296740 0.110519 La\n0.050699 0.293952 0.609788 La\n0.050624 0.797279 0.610048 La\n0.555759 0.296517 0.112461 La\n0.551576 0.296465 0.611301 La\n0.549538 0.798107 0.111319 La\n0.553755 0.794869 0.610997 La\n0.442700 0.201759 0.387329 La\n0.443479 0.206659 0.890965 La\n0.442265 0.704412 0.388180 La\n0.438519 0.705143 0.889823 La\n0.942384 0.203658 0.387649 La\n0.937597 0.201851 0.887862 La\n0.941836 0.701491 0.386611 La\n0.939642 0.705282 0.892193 La\n0.300731 0.566804 0.109244 Sm\n0.802772 0.065689 0.108853 Sm\n0.688272 0.434650 0.892372 Sm\n0.054807 0.796006 0.112438 Sm\n0.107742 0.597197 0.750492 Mn\n0.609234 0.100098 0.750104 Mn\n0.609568 0.597892 0.752346 Mn\n0.357584 0.404539 0.248134 Mn\n0.359923 0.402001 0.750755 Mn\n0.357052 0.903463 0.750103 Mn\n0.856802 0.402271 0.751978 Mn\n0.858787 0.902403 0.246736 Mn\n0.004943 0.999568 0.002663 Fe\n0.003983 0.998059 0.497729 Fe\n0.004553 0.500785 0.001489 Fe\n0.004127 0.500017 0.499691 Fe\n0.505938 0.000598 0.001042 Fe\n0.504432 0.000091 0.499252 Fe\n0.505248 0.501497 0.000881 Fe\n0.504178 0.498682 0.498896 Fe\n0.256762 0.251010 0.003145 Fe\n0.254493 0.249335 0.499066 Fe\n0.253318 0.750737 0.000585 Fe\n0.254546 0.749218 0.498609 Fe\n0.755118 0.250409 0.000592 Fe\n0.754406 0.249818 0.499638 Fe\n0.756547 0.750474 0.002284 Fe\n0.753571 0.749690 0.498498 Fe\n0.107958 0.101669 0.248016 Fe\n0.111667 0.104432 0.750749 Fe\n0.114018 0.603335 0.248480 Fe\n0.614899 0.101895 0.249341 Fe\n0.608928 0.603695 0.248188 Fe\n0.358903 0.894614 0.248653 Fe\n0.861517 0.395604 0.249247 Fe\n0.862051 0.895853 0.750822 Fe\n0.115281 0.115492 0.476703 O\n0.112569 0.121052 0.977550 O\n0.114331 0.615699 0.475243 O\n0.113646 0.621892 0.980966 O\n0.614415 0.116445 0.474863 O\n0.614131 0.121725 0.978144 O\n0.614469 0.616119 0.476771 O\n0.612329 0.620207 0.974679 O\n0.143654 0.391270 0.028549 O\n0.136342 0.382155 0.521606 O\n0.136665 0.884941 0.026742 O\n0.137433 0.882473 0.523099 O\n0.637856 0.386533 0.021004 O\n0.638353 0.383954 0.524894 O\n0.642960 0.891277 0.027895 O\n0.636446 0.882923 0.520760 O\n0.364444 0.109350 0.475954 O\n0.363782 0.106095 0.976391 O\n0.363614 0.608267 0.474302 O\n0.362585 0.607634 0.980019 O\n0.865435 0.110380 0.475153 O\n0.863456 0.105757 0.981875 O\n0.864757 0.610889 0.477464 O\n0.857855 0.600101 0.971330 O\n0.388676 0.391022 0.026741 O\n0.386498 0.389073 0.521629 O\n0.387983 0.887661 0.024086 O\n0.387595 0.888136 0.521887 O\n0.888397 0.387077 0.023408 O\n0.887487 0.388843 0.522667 O\n0.892709 0.888223 0.031319 O\n0.885932 0.889324 0.520642 O\n0.095514 0.117953 0.140158 O\n0.092398 0.114071 0.639583 O\n0.102465 0.618480 0.140066 O\n0.095874 0.617852 0.639466 O\n0.605378 0.115982 0.141049 O\n0.596774 0.116870 0.638097 O\n0.597100 0.617775 0.139596 O\n0.596910 0.615915 0.640356 O\n0.456126 0.381980 0.358932 O\n0.465707 0.384080 0.860761 O\n0.450462 0.884905 0.359537 O\n0.458462 0.882891 0.860827 O\n0.952082 0.384863 0.360095 O\n0.962188 0.381033 0.861388 O\n0.957180 0.881701 0.358339 O\n0.954044 0.886283 0.861879 O\n0.350642 0.268130 0.140603 O\n0.346572 0.271967 0.639017 O\n0.343071 0.771997 0.139463 O\n0.347456 0.772611 0.639218 O\n0.841708 0.272955 0.139257 O\n0.845984 0.272243 0.640162 O\n0.859762 0.767495 0.140234 O\n0.842036 0.775917 0.639290 O\n0.200045 0.222796 0.358787 O\n0.207509 0.225575 0.860755 O\n0.203603 0.725923 0.359117 O\n0.206575 0.728592 0.861349 O\n0.703313 0.225868 0.359483 O\n0.708922 0.229983 0.861705 O\n0.700725 0.724504 0.359139 O\n0.709219 0.730811 0.861982 O\n0.424154 0.064592 0.250412 O\n0.419720 0.072387 0.750030 O\n0.414635 0.572262 0.244346 O\n0.418160 0.571694 0.749835 O\n0.914439 0.071738 0.244526 O\n0.920956 0.066902 0.750451 O\n0.924113 0.565592 0.249752 O\n0.917567 0.571256 0.750681 O\n0.168817 0.430460 0.249697 O\n0.169640 0.427907 0.750739 O\n0.165296 0.928374 0.244906 O\n0.167915 0.931135 0.750128 O\n0.670728 0.434035 0.249807 O\n0.668283 0.428431 0.755995 O\n0.670569 0.929152 0.249696 O\n0.670560 0.931066 0.749782 O\n",
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{
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"elements": [
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],
"chemical_system": "Se-Ta",
"density": 7.814460352610975,
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{
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"structure_string": "Sr4 Ca28 Ti4 Mn28 O92\n1.0\n10.897786 -0.007180 -0.027969\n-0.009858 15.404631 -0.010354\n-0.027483 -0.007361 10.797732\nSr Ca Ti Mn O\n4 28 4 28 92\ndirect\n0.013298 0.119373 0.505692 Sr\n0.496531 0.381895 0.996524 Sr\n0.239684 0.385113 0.253122 Sr\n0.247486 0.118061 0.264612 Sr\n0.010923 0.117758 0.992042 Ca\n0.020350 0.625626 0.497065 Ca\n0.020619 0.626185 0.994621 Ca\n0.526534 0.129242 0.506388 Ca\n0.536337 0.121577 0.972376 Ca\n0.524680 0.625106 0.497818 Ca\n0.521605 0.625129 0.994726 Ca\n0.479231 0.384521 0.511051 Ca\n0.486481 0.867679 0.996058 Ca\n0.481519 0.864794 0.515486 Ca\n0.967875 0.386064 0.998968 Ca\n0.975637 0.381049 0.506883 Ca\n0.974050 0.870981 0.003589 Ca\n0.973039 0.871880 0.507194 Ca\n0.223788 0.380820 0.727440 Ca\n0.227600 0.868691 0.246661 Ca\n0.226714 0.869589 0.743825 Ca\n0.735973 0.387345 0.246975 Ca\n0.728684 0.380453 0.747553 Ca\n0.734345 0.865652 0.247243 Ca\n0.728595 0.871848 0.745452 Ca\n0.273209 0.115556 0.733921 Ca\n0.273749 0.626726 0.255957 Ca\n0.272116 0.625019 0.754888 Ca\n0.771549 0.116944 0.249695 Ca\n0.774156 0.123446 0.756815 Ca\n0.770949 0.625046 0.254576 Ca\n0.770742 0.625845 0.754237 Ca\n0.995933 0.991711 0.249885 Ti\n0.250888 0.993115 0.993500 Ti\n0.256302 0.245603 0.959340 Ti\n0.984014 0.251743 0.268215 Ti\n0.995295 0.996005 0.752921 Mn\n0.000765 0.503337 0.249002 Mn\n0.000200 0.501708 0.749834 Mn\n0.509187 0.984167 0.240525 Mn\n0.502275 0.997970 0.747944 Mn\n0.501435 0.506165 0.251340 Mn\n0.499926 0.502966 0.748714 Mn\n0.242382 0.991629 0.507427 Mn\n0.249345 0.503999 0.001503 Mn\n0.250221 0.504245 0.501275 Mn\n0.750475 0.997195 0.995640 Mn\n0.744785 0.999512 0.501350 Mn\n0.750168 0.504524 0.000744 Mn\n0.750632 0.501454 0.500893 Mn\n0.251731 0.250944 0.498895 Mn\n0.250020 0.747991 0.001560 Mn\n0.250498 0.748939 0.500187 Mn\n0.752253 0.249622 0.998966 Mn\n0.747633 0.250585 0.506636 Mn\n0.749825 0.749306 0.000050 Mn\n0.750410 0.748830 0.500246 Mn\n0.994657 0.251948 0.745584 Mn\n0.000380 0.746952 0.250032 Mn\n0.000207 0.749191 0.750346 Mn\n0.522138 0.258283 0.265639 Mn\n0.505080 0.250079 0.742876 Mn\n0.499821 0.748451 0.252081 Mn\n0.500396 0.748014 0.751400 Mn\n0.098716 0.268555 0.602055 O\n0.105750 0.771933 0.104570 O\n0.105845 0.772139 0.603163 O\n0.592592 0.251753 0.107113 O\n0.598013 0.267953 0.594216 O\n0.607280 0.772966 0.108704 O\n0.607994 0.766582 0.606863 O\n0.399548 0.221275 0.371886 O\n0.406269 0.231428 0.890361 O\n0.396037 0.726404 0.397222 O\n0.396769 0.730409 0.897946 O\n0.889779 0.234102 0.400992 O\n0.900143 0.234947 0.903119 O\n0.896700 0.729787 0.395574 O\n0.895674 0.730105 0.896013 O\n0.143347 0.242788 0.349346 O\n0.144574 0.230261 0.840286 O\n0.146887 0.730673 0.351371 O\n0.147202 0.730435 0.852882 O\n0.654258 0.219505 0.357184 O\n0.649151 0.229593 0.851413 O\n0.646890 0.728534 0.354013 O\n0.644702 0.728956 0.856089 O\n0.351576 0.264255 0.646136 O\n0.357478 0.772993 0.145578 O\n0.355314 0.769436 0.646086 O\n0.860127 0.271896 0.142343 O\n0.849526 0.273613 0.649621 O\n0.856991 0.769576 0.144308 O\n0.856514 0.771257 0.644897 O\n0.361583 0.490311 0.141981 O\n0.355318 0.484427 0.644984 O\n0.357296 0.991311 0.157853 O\n0.355160 0.978734 0.645749 O\n0.857525 0.482488 0.143687 O\n0.855912 0.479241 0.645106 O\n0.853479 0.980283 0.142668 O\n0.852523 0.977700 0.646485 O\n0.136433 0.005718 0.363421 O\n0.145489 0.022578 0.861509 O\n0.145892 0.521545 0.353153 O\n0.147548 0.516152 0.852357 O\n0.621820 0.030313 0.355203 O\n0.648557 0.019812 0.849156 O\n0.646735 0.520604 0.355302 O\n0.643876 0.520261 0.856551 O\n0.394749 0.020994 0.896121 O\n0.394911 0.521910 0.395797 O\n0.393983 0.517750 0.893763 O\n0.880837 0.016615 0.387052 O\n0.895304 0.014645 0.898768 O\n0.897149 0.518477 0.395681 O\n0.895775 0.518655 0.896535 O\n0.102106 0.483997 0.103462 O\n0.104810 0.481422 0.603969 O\n0.109118 0.984758 0.109275 O\n0.098971 0.978337 0.615734 O\n0.613344 0.486442 0.112995 O\n0.607360 0.483500 0.604153 O\n0.603817 0.985995 0.093499 O\n0.597880 0.980733 0.598295 O\n0.006673 0.376847 0.276592 O\n0.011262 0.375973 0.787668 O\n0.003925 0.871327 0.283738 O\n0.011141 0.873319 0.792481 O\n0.500363 0.379679 0.280750 O\n0.509322 0.375562 0.771808 O\n0.509157 0.871211 0.301113 O\n0.510651 0.874147 0.784977 O\n0.492573 0.123578 0.715565 O\n0.491663 0.628859 0.209948 O\n0.490377 0.625780 0.712646 O\n0.998554 0.130606 0.216528 O\n0.986021 0.125113 0.725138 O\n0.987828 0.625716 0.209155 O\n0.989259 0.625286 0.712124 O\n0.232202 0.150139 0.053310 O\n0.256885 0.117901 0.517384 O\n0.237378 0.629220 0.039554 O\n0.237225 0.626981 0.540043 O\n0.747645 0.123633 0.035144 O\n0.744642 0.125422 0.543239 O\n0.741004 0.627135 0.038575 O\n0.743830 0.624923 0.538865 O\n0.264373 0.377404 0.476073 O\n0.250624 0.358294 0.009129 O\n0.269352 0.873849 0.458745 O\n0.261997 0.877265 0.965270 O\n0.756216 0.374979 0.461285 O\n0.747711 0.375491 0.967200 O\n0.755090 0.874252 0.461337 O\n0.756048 0.873937 0.960886 O\n",
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{
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"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1108.13597674,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.5255238,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:44.594000Z",
"spacegroup": 1
},
{
"id": "mp-1247638",
"created_at": "2022-09-04T14:44:57.614662Z",
"structure_string": "Sr4 Ca28 Mn32 O96\n1.0\n10.850945 0.000815 -0.000488\n0.001142 15.203434 -0.001364\n-0.000482 -0.000963 10.720758\nSr Ca Mn O\n4 28 32 96\ndirect\n0.016604 0.124811 0.497289 Sr\n0.483395 0.375189 0.002711 Sr\n0.231989 0.375545 0.246542 Sr\n0.268011 0.124455 0.253457 Sr\n0.021910 0.124911 0.994573 Ca\n0.022680 0.625074 0.495369 Ca\n0.022570 0.625102 0.995588 Ca\n0.522356 0.124864 0.495884 Ca\n0.523262 0.124738 0.995212 Ca\n0.522745 0.625138 0.495487 Ca\n0.522623 0.625285 0.995795 Ca\n0.478089 0.375089 0.505428 Ca\n0.477319 0.874926 0.004631 Ca\n0.477429 0.874898 0.504412 Ca\n0.977644 0.375136 0.004115 Ca\n0.976738 0.375262 0.504788 Ca\n0.977255 0.874862 0.004513 Ca\n0.977377 0.874715 0.504205 Ca\n0.226764 0.375274 0.744290 Ca\n0.227116 0.874586 0.245640 Ca\n0.227157 0.874755 0.745456 Ca\n0.729150 0.374994 0.246686 Ca\n0.727851 0.374973 0.744968 Ca\n0.727641 0.875031 0.245691 Ca\n0.727412 0.875023 0.745446 Ca\n0.273236 0.124726 0.755709 Ca\n0.272883 0.625414 0.254359 Ca\n0.272842 0.625245 0.754545 Ca\n0.770850 0.125006 0.253314 Ca\n0.772149 0.125027 0.755031 Ca\n0.772359 0.624969 0.254309 Ca\n0.772588 0.624977 0.754555 Ca\n0.998183 0.998236 0.249134 Mn\n0.000096 0.999210 0.751792 Mn\n0.998939 0.500794 0.249863 Mn\n0.999857 0.500195 0.749950 Mn\n0.501061 0.999206 0.250137 Mn\n0.500143 0.999805 0.750050 Mn\n0.501817 0.501764 0.250866 Mn\n0.499904 0.500790 0.748208 Mn\n0.250212 0.999160 0.998274 Mn\n0.250827 0.998564 0.501379 Mn\n0.249173 0.501436 0.998621 Mn\n0.249788 0.500840 0.501726 Mn\n0.750009 0.999664 0.999679 Mn\n0.748370 0.999063 0.499623 Mn\n0.751630 0.500937 0.000377 Mn\n0.749991 0.500336 0.500321 Mn\n0.249538 0.249399 0.996949 Mn\n0.250462 0.250601 0.503051 Mn\n0.249904 0.750087 0.999869 Mn\n0.250096 0.749913 0.500131 Mn\n0.751544 0.249316 0.000181 Mn\n0.748456 0.250684 0.499819 Mn\n0.750109 0.750162 0.999865 Mn\n0.749891 0.749838 0.500135 Mn\n0.997424 0.251193 0.249190 Mn\n0.999925 0.250705 0.751681 Mn\n0.999776 0.749766 0.249841 Mn\n-0.000022 0.749907 0.750023 Mn\n0.502576 0.248807 0.250810 Mn\n0.500075 0.249295 0.748319 Mn\n0.500224 0.750234 0.250159 Mn\n0.500022 0.750093 0.749977 Mn\n0.101993 0.267426 0.101792 O\n0.104954 0.271716 0.606302 O\n0.103945 0.770454 0.102943 O\n0.103896 0.770305 0.603036 O\n0.610269 0.266165 0.108133 O\n0.604440 0.269678 0.602410 O\n0.603960 0.770387 0.102986 O\n0.603893 0.770380 0.603067 O\n0.398007 0.232573 0.398209 O\n0.395046 0.228283 0.893699 O\n0.396054 0.729545 0.397057 O\n0.396103 0.729694 0.896965 O\n0.889731 0.233834 0.391866 O\n0.895560 0.230321 0.897591 O\n0.896040 0.729612 0.397015 O\n0.896107 0.729619 0.896934 O\n0.141212 0.235127 0.358436 O\n0.145896 0.230152 0.851921 O\n0.146076 0.729731 0.353057 O\n0.146025 0.729640 0.852939 O\n0.645859 0.229532 0.354435 O\n0.645207 0.230262 0.853808 O\n0.646153 0.729545 0.353046 O\n0.646046 0.729556 0.852979 O\n0.358788 0.264872 0.141564 O\n0.354104 0.269847 0.648080 O\n0.353923 0.770268 0.146943 O\n0.353974 0.770359 0.647062 O\n0.854141 0.270467 0.145565 O\n0.854793 0.269737 0.646192 O\n0.853847 0.770454 0.146954 O\n0.853954 0.770443 0.647022 O\n0.357066 0.486794 0.143412 O\n0.353857 0.480699 0.647418 O\n0.355647 0.978108 0.145161 O\n0.354229 0.979108 0.647697 O\n0.854227 0.479820 0.146595 O\n0.854031 0.479610 0.646977 O\n0.853783 0.979276 0.145863 O\n0.854727 0.980216 0.646229 O\n0.142934 0.013205 0.356588 O\n0.146143 0.019300 0.852583 O\n0.144352 0.521891 0.354839 O\n0.145770 0.520891 0.852304 O\n0.645773 0.020179 0.353405 O\n0.645969 0.020389 0.853022 O\n0.646216 0.520723 0.354137 O\n0.645272 0.519783 0.853772 O\n0.398527 0.017939 0.398615 O\n0.396581 0.019981 0.896456 O\n0.395522 0.519883 0.396653 O\n0.394522 0.522065 0.894316 O\n0.890264 0.015650 0.391647 O\n0.895640 0.019602 0.897752 O\n0.895554 0.520820 0.397226 O\n0.896007 0.520457 0.896760 O\n0.101473 0.482060 0.101386 O\n0.103419 0.480018 0.603545 O\n0.104477 0.980116 0.103348 O\n0.105477 0.977934 0.605685 O\n0.609735 0.484349 0.108353 O\n0.604359 0.480397 0.602248 O\n0.604446 0.979179 0.102775 O\n0.603993 0.979542 0.603241 O\n0.001733 0.376158 0.288989 O\n0.009500 0.375268 0.789554 O\n0.009644 0.873816 0.288534 O\n0.009773 0.874742 0.789827 O\n0.509477 0.375307 0.287330 O\n0.510578 0.375009 0.779075 O\n0.510517 0.874717 0.289434 O\n0.510172 0.874986 0.789361 O\n0.498266 0.123842 0.211012 O\n0.490499 0.124732 0.710446 O\n0.490356 0.626184 0.211467 O\n0.490227 0.625258 0.710174 O\n0.990522 0.124693 0.212671 O\n0.989421 0.124991 0.720925 O\n0.989482 0.625283 0.210567 O\n0.989827 0.625014 0.710640 O\n0.238860 0.124261 0.029061 O\n0.247771 0.124845 0.538842 O\n0.239176 0.625833 0.038947 O\n0.240142 0.625181 0.539695 O\n0.740848 0.124363 0.038527 O\n0.741266 0.124905 0.538790 O\n0.740579 0.625651 0.038965 O\n0.739918 0.625097 0.539520 O\n0.261139 0.375739 0.470939 O\n0.252228 0.375155 0.961158 O\n0.260824 0.874167 0.461054 O\n0.259858 0.874819 0.960306 O\n0.759151 0.375637 0.461473 O\n0.758733 0.375095 0.961210 O\n0.759421 0.874349 0.461035 O\n0.760082 0.874903 0.960481 O\n",
"nsites": 160,
"nelements": 4,
"elements": [
"Sr",
"Ca",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr",
"density": 4.47533177551881,
"density_atomic": 0.09046596942019645,
"volume": 1768.6208529621983,
"volume_molar": 6.656802329756014,
"formula_full": "Sr4 Ca28 Mn32 O96",
"formula_reduced": "SrCa7Mn8O24",
"formula_anonymous": "AB7C8D24",
"energy": -1227.50033635,
"energy_per_atom": -7.6718771021875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1108.17233635,
"band_gap": 0.3178000000000001,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 96.0000078,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:46.448000Z",
"spacegroup": 2
}
]
}