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{
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"results": [
{
"id": "mp-1247632",
"created_at": "2022-09-04T14:45:29.305909Z",
"structure_string": "Sr4 Ca28 Mn32 O92\n1.0\n10.904333 -0.004457 -0.023966\n-0.006066 15.288699 -0.012150\n-0.023588 -0.008624 10.755649\nSr Ca Mn O\n4 28 32 92\ndirect\n0.014452 0.123185 0.501067 Sr\n0.493373 0.380459 0.997177 Sr\n0.237256 0.383760 0.252548 Sr\n0.249558 0.119164 0.257961 Sr\n0.018480 0.117047 0.988336 Ca\n0.022643 0.625737 0.495072 Ca\n0.022402 0.626461 0.994936 Ca\n0.526921 0.129631 0.508465 Ca\n0.533482 0.121434 0.975030 Ca\n0.524053 0.625013 0.496204 Ca\n0.522111 0.625868 0.994966 Ca\n0.478221 0.381885 0.512134 Ca\n0.478858 0.870775 0.997150 Ca\n0.479802 0.865923 0.514808 Ca\n0.968640 0.383561 0.999109 Ca\n0.975400 0.377492 0.503414 Ca\n0.976389 0.872841 0.005055 Ca\n0.973424 0.872585 0.504742 Ca\n0.224041 0.379837 0.740083 Ca\n0.224188 0.871855 0.243519 Ca\n0.227240 0.872823 0.748475 Ca\n0.738027 0.382611 0.246990 Ca\n0.727621 0.377958 0.745222 Ca\n0.735034 0.867477 0.245776 Ca\n0.727872 0.873107 0.745887 Ca\n0.273850 0.120269 0.745219 Ca\n0.272444 0.626650 0.255066 Ca\n0.272835 0.625960 0.755402 Ca\n0.778771 0.120732 0.253973 Ca\n0.774439 0.123715 0.755814 Ca\n0.772509 0.625234 0.254758 Ca\n0.772351 0.625404 0.754872 Ca\n0.997871 0.996240 0.248245 Mn\n0.996810 0.996512 0.752853 Mn\n0.999965 0.502100 0.249100 Mn\n0.999492 0.501128 0.749209 Mn\n0.511323 0.984644 0.239536 Mn\n0.500933 0.998097 0.748491 Mn\n0.501547 0.505278 0.251149 Mn\n0.499966 0.502811 0.748064 Mn\n0.251673 0.000365 0.998542 Mn\n0.239672 0.993052 0.508802 Mn\n0.249127 0.503457 0.000090 Mn\n0.249715 0.502652 0.502615 Mn\n0.752233 0.998741 0.996867 Mn\n0.746586 0.998915 0.500218 Mn\n0.750190 0.503441 0.000379 Mn\n0.750592 0.500942 0.500216 Mn\n0.256284 0.246357 0.968991 Mn\n0.249973 0.250624 0.501419 Mn\n0.249618 0.750259 0.000364 Mn\n0.250291 0.749801 0.499906 Mn\n0.752333 0.248634 0.999772 Mn\n0.751083 0.249739 0.505710 Mn\n0.749795 0.750076 0.999318 Mn\n0.750183 0.748789 0.500454 Mn\n0.991555 0.251567 0.257840 Mn\n0.996194 0.250765 0.749394 Mn\n0.999895 0.748831 0.249391 Mn\n0.000066 0.749620 0.749722 Mn\n0.520570 0.257970 0.267249 Mn\n0.503110 0.251000 0.745393 Mn\n0.499283 0.748781 0.251222 Mn\n0.500409 0.748707 0.751187 Mn\n0.103977 0.269478 0.603991 O\n0.104266 0.770724 0.104060 O\n0.105235 0.772069 0.602981 O\n0.592442 0.253132 0.109967 O\n0.597954 0.267284 0.599252 O\n0.605568 0.773336 0.105815 O\n0.607506 0.767742 0.606101 O\n0.396329 0.221442 0.373651 O\n0.407116 0.230933 0.897722 O\n0.396137 0.727266 0.397534 O\n0.396438 0.730356 0.896603 O\n0.885779 0.233181 0.399850 O\n0.896830 0.231595 0.901616 O\n0.895516 0.729973 0.396890 O\n0.895523 0.729300 0.896327 O\n0.144511 0.239832 0.348792 O\n0.136713 0.228356 0.851714 O\n0.146153 0.730351 0.352241 O\n0.146162 0.730174 0.852649 O\n0.651070 0.219921 0.358469 O\n0.647423 0.229473 0.853508 O\n0.646971 0.728944 0.353418 O\n0.645644 0.729011 0.854713 O\n0.351977 0.267199 0.648433 O\n0.355816 0.772143 0.146623 O\n0.355000 0.770683 0.646707 O\n0.859650 0.273765 0.141512 O\n0.850506 0.271245 0.647696 O\n0.855560 0.769516 0.145273 O\n0.855234 0.771229 0.645811 O\n0.360223 0.488239 0.140876 O\n0.354478 0.481900 0.646338 O\n0.358907 0.990796 0.157644 O\n0.357452 0.978260 0.641443 O\n0.856439 0.481121 0.144202 O\n0.854721 0.479385 0.645903 O\n0.852683 0.979326 0.146880 O\n0.851151 0.978992 0.646072 O\n0.140516 0.009382 0.359773 O\n0.146730 0.021728 0.856704 O\n0.145804 0.520597 0.353715 O\n0.146959 0.518283 0.851907 O\n0.622867 0.030253 0.354895 O\n0.647510 0.020481 0.850561 O\n0.646557 0.520665 0.354465 O\n0.644455 0.519953 0.855113 O\n0.395205 0.020362 0.894635 O\n0.394713 0.520807 0.396125 O\n0.394029 0.519496 0.893278 O\n0.884805 0.018232 0.388512 O\n0.894038 0.017122 0.897023 O\n0.896132 0.519375 0.396539 O\n0.896331 0.519052 0.897726 O\n0.102479 0.481639 0.102790 O\n0.104353 0.479394 0.604321 O\n0.106012 0.981099 0.105412 O\n0.098455 0.977251 0.613048 O\n0.612958 0.484992 0.111475 O\n0.605994 0.482723 0.603027 O\n0.605288 0.984941 0.093852 O\n0.599712 0.980842 0.598984 O\n0.007803 0.376446 0.281777 O\n0.009495 0.376039 0.788365 O\n0.007697 0.873316 0.288558 O\n0.009813 0.873495 0.792241 O\n0.498919 0.379053 0.281173 O\n0.510197 0.375723 0.774832 O\n0.508708 0.871538 0.300400 O\n0.511676 0.874301 0.786418 O\n0.490442 0.124554 0.716861 O\n0.490322 0.628375 0.210009 O\n0.489489 0.625608 0.710643 O\n0.999573 0.127211 0.210756 O\n0.987491 0.124171 0.722646 O\n0.988444 0.625362 0.210038 O\n0.988745 0.625234 0.710319 O\n0.240272 0.135627 0.037626 O\n0.256699 0.120254 0.524397 O\n0.237654 0.626149 0.038602 O\n0.238268 0.626075 0.540562 O\n0.743551 0.124236 0.039038 O\n0.742749 0.124204 0.542886 O\n0.739952 0.626489 0.039257 O\n0.740539 0.625199 0.539930 O\n0.265514 0.375383 0.472876 O\n0.250634 0.366206 0.989288 O\n0.268058 0.875054 0.458073 O\n0.262938 0.876717 0.964684 O\n0.755221 0.375457 0.461438 O\n0.750231 0.375119 0.964199 O\n0.756531 0.875108 0.459470 O\n0.759602 0.874447 0.960430 O\n",
"nsites": 156,
"nelements": 4,
"elements": [
"Sr",
"Ca",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr",
"density": 4.354975782289189,
"density_atomic": 0.08700030643979854,
"volume": 1793.0971324560455,
"volume_molar": 6.921976492309405,
"formula_full": "Sr4 Ca28 Mn32 O92",
"formula_reduced": "SrCa7Mn8O23",
"formula_anonymous": "AB7C8D23",
"energy": -1199.88333668,
"energy_per_atom": -7.69155985051282,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -1083.30333668,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 104.0072811,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:58.548000Z",
"spacegroup": 1
},
{
"id": "mp-684056",
"created_at": "2022-09-04T14:46:37.958581Z",
"structure_string": "Ti24 P18 O90\n1.0\n0.000000 11.202446 19.512645\n3.750992 0.000000 19.512645\n3.750992 11.202446 0.000000\nTi P O\n24 18 90\ndirect\n0.877134 0.041495 0.057483 Ti\n0.023888 0.057483 0.041495 Ti\n0.208505 0.372866 0.226112 Ti\n0.192517 0.226112 0.372866 Ti\n0.478836 0.768372 0.430348 Ti\n0.322444 0.430348 0.768372 Ti\n0.481628 0.771164 0.927556 Ti\n0.819652 0.927556 0.771164 Ti\n0.329618 0.757573 0.440308 Ti\n0.472501 0.440308 0.757573 Ti\n0.492427 0.920382 0.777499 Ti\n0.809692 0.777499 0.920382 Ti\n0.202356 0.391652 0.723824 Ti\n0.682168 0.723824 0.391652 Ti\n0.858348 0.047644 0.567832 Ti\n0.526176 0.567832 0.047644 Ti\n0.007026 0.423056 0.758881 Ti\n0.811037 0.758881 0.423056 Ti\n0.826944 0.242974 0.438963 Ti\n0.491119 0.438963 0.242974 Ti\n0.879647 0.379582 0.725648 Ti\n0.015124 0.725648 0.379582 Ti\n0.870418 0.370353 0.234876 Ti\n0.524352 0.234876 0.370353 Ti\n0.567328 0.432672 0.432672 P\n0.817328 0.682672 0.682672 P\n0.203748 0.467636 0.459534 P\n0.869082 0.459534 0.467636 P\n0.782364 0.046252 0.380918 P\n0.790466 0.380918 0.046252 P\n0.878388 0.785896 0.118169 P\n0.217546 0.118169 0.785896 P\n0.464104 0.371612 0.032454 P\n0.131831 0.032454 0.371612 P\n0.557296 0.105588 0.771449 P\n0.565667 0.771449 0.105588 P\n0.144412 0.692704 0.684333 P\n0.478551 0.684333 0.692704 P\n0.875708 0.123428 0.789138 P\n0.211725 0.789138 0.123428 P\n0.126572 0.374292 0.038275 P\n0.460862 0.038275 0.374292 P\n0.108993 0.275578 0.804486 O\n0.810942 0.804486 0.275578 O\n0.974422 0.141007 0.439058 O\n0.445514 0.439058 0.141007 O\n0.465559 0.485959 0.608014 O\n0.440469 0.608014 0.485959 O\n0.764041 0.784441 0.809531 O\n0.641986 0.809531 0.784441 O\n0.089908 0.206563 0.983389 O\n0.720140 0.983389 0.206563 O\n0.043437 0.160092 0.529860 O\n0.266611 0.529860 0.160092 O\n0.288852 0.174879 0.948060 O\n0.588209 0.948060 0.174879 O\n0.075121 0.961148 0.661791 O\n0.301940 0.661791 0.961148 O\n0.783679 0.170175 0.968377 O\n0.077769 0.968377 0.170175 O\n0.079825 0.466321 0.172231 O\n0.281623 0.172231 0.466321 O\n0.493985 0.797123 0.267565 O\n0.441327 0.267565 0.797123 O\n0.452877 0.756015 0.808673 O\n0.982435 0.808673 0.756015 O\n0.407280 0.967751 0.189302 O\n0.435666 0.189302 0.967751 O\n0.282249 0.842720 0.814334 O\n0.060698 0.814334 0.842720 O\n0.746788 0.304501 0.857478 O\n0.091234 0.857478 0.304501 O\n0.945499 0.503212 0.158766 O\n0.392522 0.158766 0.503212 O\n0.773015 0.512594 0.651275 O\n0.063115 0.651275 0.512594 O\n0.737406 0.476985 0.186885 O\n0.598725 0.186885 0.476985 O\n0.919233 0.203778 0.989129 O\n0.887860 0.989129 0.203778 O\n0.046222 0.330767 0.362140 O\n0.260871 0.362140 0.330767 O\n0.190096 0.357360 0.880794 O\n0.571751 0.880794 0.357360 O\n0.892640 0.059904 0.678249 O\n0.369206 0.678249 0.059904 O\n0.575463 0.630950 0.509847 O\n0.283740 0.509847 0.630950 O\n0.619050 0.674537 0.966260 O\n0.740153 0.966260 0.674537 O\n0.607844 0.503672 0.626920 O\n0.261564 0.626920 0.503672 O\n0.746328 0.642156 0.988436 O\n0.623080 0.988436 0.642156 O\n0.721615 0.648164 0.530476 O\n0.099744 0.530476 0.648164 O\n0.601836 0.528385 0.150256 O\n0.719524 0.150256 0.528385 O\n0.907849 0.871912 0.332686 O\n0.887552 0.332686 0.871912 O\n0.378088 0.342151 0.362448 O\n0.917314 0.362448 0.342151 O\n0.272246 0.849267 0.319198 O\n0.559289 0.319198 0.849267 O\n0.400733 0.977754 0.690711 O\n0.930802 0.690711 0.977754 O\n0.963488 0.495123 0.622365 O\n0.919024 0.622365 0.495123 O\n0.754877 0.286512 0.330976 O\n0.627635 0.330976 0.286512 O\n0.247914 0.966962 0.189767 O\n0.595357 0.189767 0.966962 O\n0.283038 0.002086 0.654643 O\n0.060233 0.654643 0.002086 O\n0.268772 0.231228 0.231228 O\n0.018772 0.981228 0.981228 O\n0.691402 0.635241 0.327359 O\n0.345998 0.327359 0.635241 O\n0.614759 0.558598 0.904002 O\n0.922641 0.904002 0.558598 O\n0.415671 0.916893 0.921062 O\n0.746374 0.921062 0.916893 O\n0.333107 0.834329 0.503626 O\n0.328938 0.503626 0.834329 O\n0.044591 0.617276 0.307113 O\n0.031019 0.307113 0.617276 O\n0.632724 0.205409 0.218981 O\n0.942887 0.218981 0.205409 O\n0.729164 0.260656 0.583967 O\n0.426214 0.583967 0.260656 O\n0.989344 0.520836 0.823786 O\n0.666033 0.823786 0.520836 O\n",
"nsites": 132,
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"elements": [
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"P",
"O"
],
"chemical_system": "O-P-Ti",
"density": 3.185969162524591,
"density_atomic": 0.08049497969269609,
"volume": 1639.8538207467534,
"volume_molar": 7.48138676845512,
"formula_full": "Ti24 P18 O90",
"formula_reduced": "Ti4(PO5)3",
"formula_anonymous": "A3B4C15",
"energy": -1144.75510807,
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"formation_energy": null,
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"energy_uncorrected": -1082.92510807,
"band_gap": 0.0804999999999998,
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"updated_at": "2021-11-28T01:37:43.843000Z",
"spacegroup": 43
},
{
"id": "mp-558164",
"created_at": "2022-09-04T14:40:52.940954Z",
"structure_string": "Ca8 Hf32 O72\n1.0\n7.317538 8.848164 0.000000\n-7.317538 8.848164 0.000000\n0.000000 5.881382 10.504059\nCa Hf O\n8 32 72\ndirect\n0.886549 0.511452 0.149742 Ca\n0.488548 0.113451 0.350258 Ca\n0.511452 0.886549 0.649742 Ca\n0.063061 0.936939 0.250000 Ca\n0.936939 0.063061 0.750000 Ca\n0.563873 0.436127 0.250000 Ca\n0.436127 0.563873 0.750000 Ca\n0.113451 0.488548 0.850258 Ca\n0.374750 0.993491 0.177551 Hf\n0.064090 0.151403 0.935763 Hf\n0.848597 0.935910 0.564237 Hf\n0.185251 0.814749 0.750000 Hf\n0.695878 0.065028 0.050828 Hf\n0.935910 0.848597 0.064237 Hf\n0.416663 0.789032 0.448829 Hf\n0.515689 0.665205 0.950401 Hf\n0.687590 0.312410 0.750000 Hf\n0.882752 0.743462 0.848881 Hf\n0.304122 0.934972 0.949172 Hf\n0.006509 0.625250 0.322449 Hf\n0.749208 0.641330 0.620248 Hf\n0.665205 0.515689 0.450401 Hf\n0.484311 0.334795 0.049599 Hf\n0.743462 0.882752 0.348881 Hf\n0.993491 0.374750 0.677551 Hf\n0.625250 0.006509 0.822449 Hf\n0.641330 0.749208 0.120248 Hf\n0.814749 0.185251 0.250000 Hf\n0.065028 0.695878 0.550828 Hf\n0.334795 0.484311 0.549599 Hf\n0.256538 0.117248 0.651119 Hf\n0.117248 0.256538 0.151119 Hf\n0.358670 0.250792 0.879752 Hf\n0.583337 0.210968 0.551171 Hf\n0.151403 0.064090 0.435763 Hf\n0.210968 0.583337 0.051171 Hf\n0.250792 0.358670 0.379752 Hf\n0.312410 0.687590 0.250000 Hf\n0.789032 0.416663 0.948829 Hf\n0.934972 0.304122 0.449172 Hf\n0.267816 0.682336 0.477674 O\n0.900535 0.552736 0.920219 O\n0.606672 0.937293 0.020123 O\n0.552736 0.900535 0.420219 O\n0.105587 0.954693 0.021407 O\n0.650290 0.491895 0.637033 O\n0.447264 0.099465 0.579781 O\n0.508105 0.349710 0.862967 O\n0.515584 0.393693 0.492196 O\n0.327332 0.420540 0.737091 O\n0.640623 0.220380 0.368675 O\n0.606307 0.484416 0.007804 O\n0.317644 0.274104 0.058661 O\n0.420540 0.327332 0.237091 O\n0.678119 0.040065 0.621965 O\n0.321881 0.959935 0.378035 O\n0.062707 0.393328 0.479877 O\n0.491895 0.650290 0.137033 O\n0.006588 0.851695 0.871921 O\n0.868764 0.735067 0.672105 O\n0.725896 0.682356 0.441339 O\n0.579460 0.672668 0.762909 O\n0.278995 0.876797 0.150883 O\n0.504735 0.116052 0.143044 O\n0.779620 0.359377 0.131325 O\n0.959935 0.321881 0.878035 O\n0.720456 0.073640 0.213939 O\n0.274104 0.317644 0.558661 O\n0.099465 0.447264 0.079781 O\n0.543409 0.193593 0.745792 O\n0.876797 0.278995 0.650883 O\n0.123203 0.721005 0.349117 O\n0.359377 0.779620 0.631325 O\n0.806407 0.456591 0.754208 O\n0.189260 0.075755 0.240811 O\n0.220380 0.640623 0.868675 O\n0.163817 0.274169 0.956434 O\n0.735067 0.868764 0.172105 O\n0.075755 0.189260 0.740811 O\n0.393328 0.062707 0.979877 O\n0.040065 0.678119 0.121965 O\n0.045307 0.894413 0.478593 O\n0.851695 0.006588 0.371921 O\n0.131236 0.264933 0.327895 O\n0.484416 0.606307 0.507804 O\n0.883948 0.495265 0.356956 O\n0.193593 0.543409 0.245792 O\n0.937293 0.606672 0.520123 O\n0.954693 0.105587 0.521407 O\n0.682356 0.725896 0.941339 O\n0.148305 0.993412 0.628079 O\n0.279544 0.926360 0.786061 O\n0.073640 0.720456 0.713939 O\n0.732184 0.317664 0.522326 O\n0.116052 0.504735 0.643044 O\n0.682336 0.267816 0.977674 O\n0.926360 0.279544 0.286061 O\n0.495265 0.883948 0.856956 O\n0.274169 0.163817 0.456434 O\n0.349710 0.508105 0.362967 O\n0.264933 0.131236 0.827895 O\n0.810740 0.924245 0.759189 O\n0.993412 0.148305 0.128079 O\n0.836183 0.725831 0.043566 O\n0.894413 0.045307 0.978593 O\n0.456591 0.806407 0.254208 O\n0.721005 0.123203 0.849117 O\n0.393693 0.515584 0.992196 O\n0.725831 0.836183 0.543566 O\n0.317664 0.732184 0.022326 O\n0.924245 0.810740 0.259189 O\n0.672668 0.579460 0.262909 O\n",
"nsites": 112,
"nelements": 3,
"elements": [
"Ca",
"Hf",
"O"
],
"chemical_system": "Ca-Hf-O",
"density": 8.770531017461566,
"density_atomic": 0.08234035299330224,
"volume": 1360.2079166348772,
"volume_molar": 7.31371744360855,
"formula_full": "Ca8 Hf32 O72",
"formula_reduced": "CaHf4O9",
"formula_anonymous": "AB4C9",
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{
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"elements": [
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{
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},
{
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"created_at": "2022-09-04T14:47:13.948618Z",
"structure_string": "Sr4 Ca28 Ti4 Mn28 O88\n1.0\n10.916344 -0.006803 -0.082971\n-0.008357 15.626199 -0.025841\n-0.080999 -0.018744 10.880479\nSr Ca Ti Mn O\n4 28 4 28 88\ndirect\n0.998883 0.111354 0.503830 Sr\n0.501428 0.387500 0.998631 Sr\n0.242840 0.388077 0.256113 Sr\n0.230982 0.119524 0.250694 Sr\n0.988926 0.114819 0.008861 Ca\n0.017161 0.627431 0.499363 Ca\n0.016453 0.626220 0.994723 Ca\n0.539447 0.127284 0.480984 Ca\n0.549090 0.123963 0.984036 Ca\n0.522176 0.625306 0.499449 Ca\n0.522078 0.624022 0.998733 Ca\n0.495076 0.394566 0.500338 Ca\n0.494835 0.856103 0.003683 Ca\n0.495954 0.855660 0.497115 Ca\n0.966272 0.389005 0.998372 Ca\n0.964461 0.391781 0.502727 Ca\n0.967704 0.865305 0.004414 Ca\n0.969080 0.869848 0.515596 Ca\n0.234637 0.400798 0.746910 Ca\n0.229036 0.860140 0.260097 Ca\n0.226163 0.867923 0.747953 Ca\n0.739856 0.393925 0.250936 Ca\n0.734506 0.389079 0.750649 Ca\n0.733548 0.860151 0.250861 Ca\n0.738913 0.860696 0.749898 Ca\n0.222669 0.108644 0.727703 Ca\n0.271264 0.627335 0.260047 Ca\n0.271169 0.629108 0.756916 Ca\n0.773394 0.114790 0.245780 Ca\n0.782477 0.121776 0.756181 Ca\n0.766942 0.626253 0.253694 Ca\n0.768937 0.624929 0.755720 Ca\n0.987683 0.983380 0.260706 Ti\n0.230809 0.988741 0.013052 Ti\n0.263259 0.232949 0.934834 Ti\n0.980867 0.255987 0.273884 Ti\n0.993052 0.992197 0.756726 Mn\n0.001963 0.504100 0.249555 Mn\n0.000319 0.504121 0.749519 Mn\n0.506831 0.989757 0.232388 Mn\n0.508245 0.983547 0.735858 Mn\n0.499521 0.506924 0.250276 Mn\n0.497663 0.505656 0.750683 Mn\n0.244628 0.992820 0.510577 Mn\n0.249205 0.510675 0.004590 Mn\n0.250176 0.505781 0.504598 Mn\n0.746770 0.994382 0.991458 Mn\n0.739427 0.997493 0.498840 Mn\n0.750943 0.504762 0.001675 Mn\n0.748413 0.505470 0.501603 Mn\n0.269909 0.245291 0.471822 Mn\n0.250024 0.749958 0.005235 Mn\n0.251622 0.749558 0.505906 Mn\n0.757607 0.250569 0.003059 Mn\n0.745858 0.252566 0.506238 Mn\n0.750139 0.746105 0.001091 Mn\n0.750560 0.746982 0.502476 Mn\n0.992019 0.258058 0.757296 Mn\n0.000480 0.744772 0.251864 Mn\n0.002517 0.748057 0.753294 Mn\n0.527592 0.257848 0.257508 Mn\n0.516372 0.253647 0.749187 Mn\n0.499480 0.747003 0.253272 Mn\n0.499665 0.746558 0.754244 Mn\n0.109680 0.776800 0.106637 O\n0.108659 0.773954 0.606580 O\n0.591212 0.250943 0.097766 O\n0.582888 0.258368 0.581721 O\n0.611399 0.763925 0.113295 O\n0.609218 0.765905 0.616443 O\n0.405790 0.208409 0.353644 O\n0.397621 0.182791 0.854347 O\n0.395060 0.728726 0.399499 O\n0.396794 0.728690 0.901989 O\n0.902526 0.243079 0.417695 O\n0.914023 0.241403 0.921970 O\n0.893714 0.729110 0.392667 O\n0.894587 0.729922 0.894161 O\n0.146226 0.249124 0.330195 O\n0.173936 0.251372 0.790964 O\n0.148741 0.733524 0.354450 O\n0.149052 0.733008 0.855496 O\n0.662174 0.218318 0.350100 O\n0.659803 0.226286 0.856756 O\n0.642038 0.728486 0.359122 O\n0.643636 0.725637 0.859367 O\n0.357435 0.774037 0.146000 O\n0.357106 0.771146 0.649921 O\n0.853894 0.273429 0.154624 O\n0.847618 0.277912 0.651527 O\n0.859377 0.768430 0.142956 O\n0.861696 0.769191 0.643463 O\n0.360683 0.490036 0.139500 O\n0.354248 0.495439 0.645976 O\n0.358313 0.015034 0.130212 O\n0.348678 0.991490 0.666688 O\n0.861786 0.483423 0.141368 O\n0.858001 0.482208 0.643079 O\n0.854909 0.977292 0.142589 O\n0.847077 0.977418 0.644228 O\n0.138956 0.003938 0.364497 O\n0.147845 0.020020 0.869992 O\n0.145133 0.520753 0.355682 O\n0.146798 0.519515 0.854871 O\n0.630173 0.028922 0.347909 O\n0.633647 0.027560 0.842076 O\n0.642505 0.522653 0.359563 O\n0.641067 0.517975 0.859593 O\n0.391916 0.518512 0.396103 O\n0.389818 0.517644 0.893692 O\n0.880039 0.009689 0.388241 O\n0.890766 0.013604 0.893859 O\n0.894647 0.519688 0.393109 O\n0.894835 0.518042 0.892572 O\n0.107595 0.478978 0.104541 O\n0.105651 0.480433 0.606075 O\n0.104237 0.974794 0.115750 O\n0.099938 0.982239 0.622267 O\n0.616732 0.490005 0.116589 O\n0.609000 0.488077 0.612049 O\n0.599950 0.988928 0.080692 O\n0.583859 0.990978 0.579343 O\n0.002888 0.380423 0.283210 O\n0.014453 0.379660 0.785835 O\n0.999939 0.868524 0.292241 O\n0.007759 0.869549 0.793744 O\n0.500264 0.379084 0.277425 O\n0.488757 0.378400 0.766920 O\n0.505556 0.870870 0.284129 O\n0.513601 0.870180 0.794424 O\n0.487797 0.626483 0.212967 O\n0.489555 0.627718 0.713991 O\n0.992240 0.130778 0.227793 O\n0.998510 0.135098 0.726310 O\n0.991501 0.625521 0.208892 O\n0.991027 0.625096 0.713201 O\n0.202533 0.150418 0.032459 O\n0.248746 0.122866 0.520219 O\n0.233631 0.633773 0.044362 O\n0.234334 0.629596 0.540660 O\n0.758891 0.123646 0.032700 O\n0.749081 0.123534 0.541034 O\n0.746652 0.624964 0.037198 O\n0.744469 0.626236 0.540337 O\n0.276866 0.367258 0.497966 O\n0.283087 0.334216 0.009691 O\n0.280493 0.878265 0.467654 O\n0.275566 0.882210 0.964704 O\n0.745244 0.379092 0.465829 O\n0.748478 0.376610 0.968532 O\n0.744914 0.872549 0.465610 O\n0.748939 0.870856 0.963332 O\n",
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"elements": [
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"density_atomic": 0.08190133328529219,
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"formula_full": "Sr4 Ca28 Ti4 Mn28 O88",
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"updated_at": "2021-11-28T01:37:58.398000Z",
"spacegroup": 1
},
{
"id": "mp-1247705",
"created_at": "2022-09-04T14:41:57.501126Z",
"structure_string": "Sr4 Ca28 Mn24 Al8 O92\n1.0\n10.789623 -0.005755 -0.032050\n-0.007864 15.141298 0.017808\n-0.031245 0.012627 10.740419\nSr Ca Mn Al O\n4 28 24 8 92\ndirect\n0.011984 0.121912 0.499204 Sr\n0.493356 0.373394 0.998610 Sr\n0.242787 0.378245 0.251080 Sr\n0.247064 0.120629 0.260224 Sr\n0.017269 0.120125 0.995296 Ca\n0.021613 0.624593 0.495181 Ca\n0.024098 0.624389 0.996928 Ca\n0.514406 0.131119 0.504205 Ca\n0.527070 0.123958 0.977775 Ca\n0.523289 0.624185 0.498983 Ca\n0.515677 0.622155 0.995990 Ca\n0.478330 0.380677 0.512084 Ca\n0.483582 0.871911 0.991402 Ca\n0.480312 0.870827 0.512114 Ca\n0.976972 0.382222 0.003234 Ca\n0.981201 0.375046 0.500505 Ca\n0.979412 0.875814 0.008003 Ca\n0.976373 0.875759 0.502734 Ca\n0.228200 0.374785 0.732878 Ca\n0.226976 0.875964 0.246817 Ca\n0.234004 0.875056 0.750618 Ca\n0.742837 0.382450 0.249836 Ca\n0.728904 0.376013 0.747832 Ca\n0.741866 0.867762 0.246157 Ca\n0.724884 0.874907 0.744511 Ca\n0.273737 0.121562 0.735797 Ca\n0.272415 0.625625 0.251083 Ca\n0.269046 0.623202 0.756787 Ca\n0.767963 0.122258 0.253187 Ca\n0.766111 0.123927 0.755786 Ca\n0.773319 0.623778 0.254390 Ca\n0.772196 0.624511 0.754827 Ca\n0.997822 0.999828 0.249400 Mn\n0.998186 0.998013 0.754289 Mn\n0.003698 0.499919 0.247415 Mn\n0.002824 0.499820 0.750424 Mn\n0.501851 0.503897 0.250648 Mn\n0.498358 0.501337 0.751071 Mn\n0.255022 0.005029 0.000869 Mn\n0.250691 0.501070 0.500617 Mn\n0.750267 0.997498 0.994666 Mn\n0.741486 0.999660 0.501635 Mn\n0.750710 0.502569 0.000989 Mn\n0.751690 0.500439 0.501924 Mn\n0.250586 0.749747 0.003560 Mn\n0.251166 0.751477 0.499507 Mn\n0.756076 0.247229 0.000706 Mn\n0.750020 0.249907 0.503310 Mn\n0.749904 0.749224 0.998761 Mn\n0.750376 0.749497 0.500805 Mn\n0.999048 0.250058 0.744787 Mn\n0.001522 0.748976 0.249847 Mn\n0.001158 0.750536 0.750283 Mn\n0.500255 0.248303 0.742397 Mn\n0.502042 0.749714 0.252650 Mn\n0.499233 0.749867 0.751191 Mn\n0.515887 0.979485 0.231932 Al\n0.497280 0.998325 0.745105 Al\n0.233918 0.994112 0.517117 Al\n0.250562 0.499398 0.001730 Al\n0.254274 0.245447 0.957572 Al\n0.248462 0.247006 0.493146 Al\n0.985191 0.250431 0.269959 Al\n0.522189 0.263487 0.273002 Al\n0.105273 0.265051 0.604811 O\n0.106141 0.770972 0.104638 O\n0.104827 0.772902 0.602861 O\n0.574517 0.241980 0.119657 O\n0.602053 0.268491 0.598768 O\n0.607464 0.773036 0.105557 O\n0.605257 0.767048 0.604544 O\n0.392392 0.227230 0.359488 O\n0.397982 0.232153 0.884328 O\n0.396759 0.727768 0.397420 O\n0.397125 0.732898 0.898560 O\n0.887964 0.235900 0.401141 O\n0.899353 0.233247 0.903393 O\n0.896098 0.731058 0.396260 O\n0.895941 0.727661 0.895366 O\n0.135738 0.242006 0.354843 O\n0.140086 0.228833 0.844802 O\n0.147378 0.730825 0.352481 O\n0.148230 0.732505 0.853346 O\n0.651365 0.229446 0.359566 O\n0.647218 0.231694 0.856535 O\n0.648155 0.727348 0.354366 O\n0.644861 0.729311 0.854153 O\n0.358681 0.261768 0.634430 O\n0.356169 0.772907 0.147818 O\n0.353667 0.769830 0.646930 O\n0.864215 0.269449 0.143149 O\n0.850956 0.270060 0.649834 O\n0.857364 0.767706 0.142970 O\n0.855619 0.772675 0.646054 O\n0.362098 0.490184 0.139723 O\n0.354538 0.482316 0.645951 O\n0.366521 0.997486 0.163779 O\n0.359745 0.984849 0.635347 O\n0.857892 0.482977 0.143180 O\n0.855398 0.479503 0.647354 O\n0.855482 0.978899 0.142765 O\n0.853034 0.977194 0.643043 O\n0.135802 0.006872 0.366690 O\n0.146185 0.026204 0.859945 O\n0.146986 0.519829 0.354111 O\n0.146772 0.511962 0.856690 O\n0.600902 0.034689 0.351877 O\n0.643958 0.015603 0.853166 O\n0.646910 0.521613 0.355773 O\n0.643829 0.519853 0.856368 O\n0.392187 0.020281 0.893445 O\n0.395069 0.521079 0.395895 O\n0.390465 0.512290 0.892986 O\n0.877109 0.018733 0.384079 O\n0.895717 0.017384 0.897389 O\n0.897070 0.517120 0.395043 O\n0.896024 0.518467 0.897297 O\n0.107196 0.487009 0.103940 O\n0.104063 0.479845 0.603630 O\n0.109640 0.984625 0.108847 O\n0.103128 0.979831 0.616899 O\n0.612685 0.483171 0.111725 O\n0.605594 0.484305 0.604173 O\n0.608182 0.981496 0.097789 O\n0.603766 0.981397 0.603789 O\n0.007795 0.373762 0.272220 O\n0.010105 0.374357 0.788259 O\n0.003878 0.873897 0.286030 O\n0.012042 0.875143 0.794919 O\n0.504883 0.379097 0.283541 O\n0.509399 0.374962 0.773802 O\n0.512328 0.872168 0.294294 O\n0.505632 0.874626 0.779788 O\n0.498265 0.123859 0.718355 O\n0.492554 0.627353 0.210437 O\n0.487743 0.625323 0.714092 O\n0.997148 0.129577 0.217333 O\n0.982155 0.123946 0.720379 O\n0.991788 0.625381 0.212148 O\n0.992184 0.625386 0.711385 O\n0.239772 0.145145 0.041921 O\n0.257401 0.118712 0.511728 O\n0.244128 0.627150 0.032520 O\n0.238580 0.625894 0.540701 O\n0.744834 0.123274 0.036718 O\n0.739669 0.124186 0.541582 O\n0.738003 0.625760 0.039366 O\n0.744881 0.625507 0.540717 O\n0.260114 0.374196 0.476932 O\n0.247755 0.356610 0.006665 O\n0.265429 0.878595 0.461761 O\n0.263483 0.881091 0.968193 O\n0.757929 0.375840 0.463348 O\n0.748729 0.374218 0.968825 O\n0.753399 0.875554 0.459877 O\n0.761405 0.873377 0.957919 O\n",
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{
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F\n0.615831 0.811936 0.712686 F\n0.485537 0.435529 0.371575 F\n0.014463 0.564471 0.871575 F\n0.514463 0.935529 0.128425 F\n0.985537 0.064471 0.628425 F\n0.194567 0.242432 0.615628 F\n0.305433 0.757568 0.115628 F\n0.805433 0.742432 0.884372 F\n0.694567 0.257568 0.384372 F\n0.346422 0.308631 0.534808 F\n0.153578 0.691369 0.034808 F\n0.653578 0.808631 0.965192 F\n0.846422 0.191369 0.465192 F\n0.169042 0.202647 0.503792 F\n0.330958 0.797353 0.003792 F\n0.830958 0.702647 0.996208 F\n0.669042 0.297353 0.496208 F\n0.134773 0.224971 0.213003 F\n0.365227 0.775029 0.713003 F\n0.865227 0.724971 0.286997 F\n0.634773 0.275029 0.786997 F\n0.735850 0.233296 0.077326 F\n0.764150 0.766704 0.577326 F\n0.264150 0.733296 0.422674 F\n0.235850 0.266704 0.922674 F\n0.266875 0.034458 0.068123 F\n0.233125 0.965542 0.568123 F\n0.733125 0.534458 0.431877 F\n0.766875 0.465542 0.931877 F\n0.057974 0.002694 0.130861 F\n0.442026 0.997306 0.630861 F\n0.942026 0.502694 0.369139 F\n0.557974 0.497306 0.869139 F\n0.272049 0.458164 0.309171 F\n0.227951 0.541836 0.809171 F\n0.727951 0.958164 0.190829 F\n0.772049 0.041836 0.690829 F\n0.025585 0.341811 0.091787 F\n0.474415 0.658189 0.591787 F\n0.974415 0.841811 0.408213 F\n0.525585 0.158189 0.908213 F\n",
"nsites": 168,
"nelements": 6,
"elements": [
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"B",
"H",
"C",
"N",
"F"
],
"chemical_system": "Ag-B-C-F-H-N",
"density": 2.1755581579249177,
"density_atomic": 0.07518834675377777,
"volume": 2234.3888016337983,
"volume_molar": 8.00940706905146,
"formula_full": "Ag4 B4 H4 C48 N36 F72",
"formula_reduced": "AgBHC12(NF2)9",
"formula_anonymous": "ABCD9E12F18",
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"total_magnetization": 0.0038198,
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"updated_at": "2021-11-28T01:34:26.152000Z",
"spacegroup": 19
},
{
"id": "mp-1247703",
"created_at": "2022-09-04T14:48:06.460574Z",
"structure_string": "Ca32 Ti8 Mn24 O84\n1.0\n11.030245 -0.064681 -0.161607\n-0.088423 15.548484 -0.014488\n-0.157550 -0.009290 11.037355\nCa Ti Mn O\n32 8 24 84\ndirect\n0.976123 0.118487 0.529803 Ca\n0.979483 0.117272 0.018815 Ca\n0.995756 0.623474 0.514756 Ca\n0.016819 0.620276 0.997967 Ca\n0.538998 0.120433 0.480050 Ca\n0.544414 0.124197 0.983901 Ca\n0.534430 0.628152 0.512481 Ca\n0.532592 0.621897 0.973923 Ca\n0.511155 0.383542 0.987268 Ca\n0.492690 0.377441 0.522448 Ca\n0.519540 0.857138 0.973292 Ca\n0.499400 0.860782 0.498819 Ca\n0.965376 0.392431 0.007812 Ca\n0.961501 0.389560 0.501295 Ca\n0.954941 0.872743 0.998756 Ca\n0.967345 0.866870 0.513927 Ca\n0.244466 0.393393 0.226063 Ca\n0.239102 0.406370 0.770092 Ca\n0.237500 0.882975 0.280227 Ca\n0.232918 0.855915 0.737154 Ca\n0.757131 0.382369 0.250146 Ca\n0.732308 0.388053 0.757395 Ca\n0.741135 0.859215 0.249799 Ca\n0.724898 0.864110 0.740379 Ca\n0.225303 0.121369 0.223783 Ca\n0.223331 0.121322 0.728778 Ca\n0.235565 0.620567 0.269911 Ca\n0.265074 0.626363 0.736882 Ca\n0.768037 0.120741 0.249634 Ca\n0.771054 0.123871 0.751537 Ca\n0.782846 0.621822 0.260908 Ca\n0.772672 0.624119 0.757247 Ca\n0.987744 0.993295 0.262338 Ti\n0.992898 0.991805 0.762250 Ti\n0.237618 0.983804 0.010741 Ti\n0.237736 0.001548 0.511503 Ti\n0.264735 0.237947 0.942468 Ti\n0.255304 0.242654 0.438055 Ti\n0.986959 0.253169 0.271505 Ti\n0.991001 0.259410 0.778106 Ti\n0.006585 0.501266 0.251536 Mn\n0.997157 0.500493 0.757106 Mn\n0.500829 0.989163 0.217796 Mn\n0.500437 0.998167 0.720258 Mn\n0.508447 0.488673 0.246966 Mn\n0.497687 0.500578 0.751144 Mn\n0.258134 0.520920 0.010377 Mn\n0.234319 0.491147 0.512263 Mn\n0.742064 0.997349 0.989320 Mn\n0.743858 0.995915 0.489196 Mn\n0.750322 0.503355 0.004641 Mn\n0.743864 0.499696 0.503897 Mn\n0.263581 0.749512 0.984133 Mn\n0.250279 0.741703 0.495732 Mn\n0.748506 0.250070 0.007361 Mn\n0.745125 0.249656 0.504553 Mn\n0.753647 0.745287 0.001294 Mn\n0.753259 0.745682 0.503113 Mn\n0.001794 0.751623 0.264192 Mn\n0.001770 0.747502 0.752329 Mn\n0.508070 0.257844 0.258578 Mn\n0.510011 0.246855 0.754469 Mn\n0.502153 0.751279 0.262404 Mn\n0.500177 0.744149 0.745147 Mn\n0.108347 0.771057 0.598265 O\n0.569410 0.254954 0.093608 O\n0.565973 0.247421 0.588716 O\n0.590329 0.761446 0.115266 O\n0.608289 0.761308 0.602096 O\n0.383876 0.187602 0.363063 O\n0.389429 0.181940 0.863800 O\n0.395759 0.706024 0.384289 O\n0.407118 0.728536 0.893835 O\n0.926766 0.239215 0.418457 O\n0.927162 0.242487 0.923503 O\n0.894096 0.731257 0.406333 O\n0.904406 0.733320 0.899425 O\n0.167911 0.255780 0.292319 O\n0.175093 0.258489 0.799745 O\n0.164889 0.750313 0.335984 O\n0.150226 0.735825 0.846211 O\n0.657357 0.224088 0.352377 O\n0.662180 0.229546 0.854843 O\n0.652427 0.726127 0.356081 O\n0.646846 0.730562 0.854314 O\n0.352450 0.754942 0.639532 O\n0.851972 0.260819 0.161046 O\n0.864655 0.269114 0.660465 O\n0.870307 0.773596 0.143272 O\n0.856463 0.773301 0.648318 O\n0.362683 0.516679 0.163852 O\n0.356549 0.487118 0.640684 O\n0.355952 0.033111 0.118160 O\n0.365867 0.049960 0.608314 O\n0.859493 0.486892 0.142889 O\n0.853668 0.477999 0.641332 O\n0.859416 0.977207 0.157623 O\n0.864969 0.980984 0.656207 O\n0.175498 0.015975 0.354199 O\n0.183904 0.008718 0.856003 O\n0.163734 0.493190 0.353761 O\n0.154566 0.526688 0.867185 O\n0.629387 0.023651 0.330965 O\n0.629872 0.035453 0.835090 O\n0.625779 0.526571 0.364047 O\n0.642915 0.517333 0.858191 O\n0.396042 0.511060 0.903552 O\n0.899216 0.014219 0.400211 O\n0.900966 0.008088 0.902470 O\n0.898769 0.515714 0.388342 O\n0.891492 0.518311 0.898794 O\n0.112311 0.480063 0.107533 O\n0.099127 0.470133 0.623725 O\n0.107089 0.971939 0.107160 O\n0.111092 0.989159 0.612967 O\n0.612549 0.482542 0.111134 O\n0.603671 0.483533 0.615376 O\n0.592233 0.985816 0.070836 O\n0.598114 0.983530 0.573440 O\n0.994579 0.372137 0.276282 O\n0.012108 0.377785 0.804167 O\n0.015975 0.876982 0.299278 O\n0.020690 0.875877 0.791845 O\n0.454307 0.379882 0.307506 O\n0.492241 0.374634 0.775613 O\n0.452615 0.873498 0.281083 O\n0.496220 0.871147 0.763665 O\n0.488688 0.622590 0.717906 O\n0.003516 0.124070 0.228527 O\n0.004578 0.127690 0.742640 O\n0.010097 0.631115 0.221704 O\n0.988650 0.625775 0.719611 O\n0.183587 0.159318 0.029108 O\n0.180299 0.163636 0.529925 O\n0.224399 0.649247 0.066263 O\n0.217399 0.613022 0.519331 O\n0.757231 0.122352 0.036405 O\n0.755217 0.123259 0.537688 O\n0.740781 0.625042 0.044858 O\n0.751745 0.623866 0.543660 O\n0.273742 0.350023 0.502814 O\n0.299473 0.339309 0.016764 O\n0.289114 0.892708 0.490536 O\n0.296388 0.875022 0.994298 O\n0.745298 0.374937 0.462842 O\n0.749648 0.377115 0.973313 O\n0.752003 0.871130 0.459696 O\n0.744482 0.871930 0.959065 O\n",
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"elements": [
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"Mn",
"O"
],
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"density": 3.7974606908467274,
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"volume": 1892.4852098121091,
"volume_molar": 7.700548864666659,
"formula_full": "Ca32 Ti8 Mn24 O84",
"formula_reduced": "Ca8Ti2Mn6O21",
"formula_anonymous": "A2B6C8D21",
"energy": -1176.98511338,
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"updated_at": "2021-11-28T01:38:30.427000Z",
"spacegroup": 1
}
]
}