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{
"count": 146323,
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{
"id": "mp-1224824",
"created_at": "2022-09-04T14:39:33.242123Z",
"structure_string": "Mn20 Cu4 Te48 O120\n1.0\n8.941920 -0.083347 -0.000012\n-0.083353 8.943765 13.070142\n0.166657 -17.882760 13.066898\nMn Cu Te O\n20 4 48 120\ndirect\n0.249780 0.749474 0.749705 Mn\n0.250182 0.416093 0.083077 Mn\n0.250039 0.082826 0.416381 Mn\n0.749895 0.916557 0.583276 Mn\n0.750009 0.582137 0.916116 Mn\n0.750070 0.249850 0.249928 Mn\n0.750084 0.583578 0.416791 Mn\n0.750014 0.251104 0.750557 Mn\n0.749965 0.916820 0.083428 Mn\n0.249896 0.417281 0.583629 Mn\n0.249976 0.083825 0.917036 Mn\n0.250071 0.750558 0.250262 Mn\n0.750028 0.083326 0.166678 Mn\n0.750071 0.750030 0.500014 Mn\n0.750056 0.749690 0.999888 Mn\n0.750036 0.416694 0.333284 Mn\n0.749947 0.083622 0.666844 Mn\n0.249983 0.583308 0.166413 Mn\n0.250141 0.250019 0.500215 Mn\n0.249712 0.916608 0.833416 Mn\n0.249660 0.249851 0.000091 Cu\n0.250087 0.916674 0.333374 Cu\n0.250488 0.583468 0.666579 Cu\n0.749984 0.416673 0.833305 Cu\n0.570676 0.423300 0.695174 Te\n0.566200 0.089052 0.027563 Te\n0.566247 0.755713 0.360920 Te\n0.432222 0.590570 0.527634 Te\n0.430968 0.257206 0.861364 Te\n0.432228 0.923953 0.194247 Te\n0.067836 0.733734 0.384567 Te\n0.068959 0.400961 0.717698 Te\n0.067788 0.066994 0.051189 Te\n0.933815 0.566413 0.550280 Te\n0.929307 0.234698 0.883782 Te\n0.933684 0.899743 0.216907 Te\n0.536531 0.764497 0.850326 Te\n0.535300 0.432157 0.183956 Te\n0.535387 0.099009 0.517510 Te\n0.462145 0.931080 0.684267 Te\n0.462319 0.597751 0.017289 Te\n0.462161 0.264639 0.350782 Te\n0.037853 0.055920 0.559572 Te\n0.037605 0.722442 0.892780 Te\n0.037883 0.389272 0.225944 Te\n0.964713 0.889593 0.726920 Te\n0.963461 0.555292 0.059571 Te\n0.964653 0.222758 0.393479 Te\n0.436127 0.244695 0.640441 Te\n0.435917 0.910477 0.972897 Te\n0.435813 0.577359 0.306272 Te\n0.562490 0.077387 0.807512 Te\n0.563049 0.743698 0.140641 Te\n0.563324 0.410536 0.474075 Te\n0.936841 0.935595 0.948905 Te\n0.936819 0.602304 0.282240 Te\n0.937457 0.269130 0.615709 Te\n0.063845 0.102161 0.782886 Te\n0.064068 0.767416 0.116004 Te\n0.064255 0.434297 0.449420 Te\n0.465879 0.900172 0.483257 Te\n0.467099 0.564150 0.817344 Te\n0.465939 0.233424 0.149984 Te\n0.535816 0.731789 0.649824 Te\n0.533996 0.397992 0.983538 Te\n0.535505 0.065190 0.316514 Te\n0.965945 0.610750 0.770848 Te\n0.964217 0.277018 0.104514 Te\n0.964525 0.943813 0.437964 Te\n0.034074 0.777736 0.605645 Te\n0.032929 0.444519 0.936957 Te\n0.034079 0.111018 0.272304 Te\n0.117505 0.483391 0.654852 O\n0.114396 0.150537 0.988905 O\n0.114716 0.817229 0.322273 O\n0.895302 0.646020 0.486098 O\n0.883914 0.317043 0.821180 O\n0.895136 0.979301 0.152692 O\n0.604735 0.696629 0.435398 O\n0.615953 0.367297 0.770962 O\n0.604715 0.030006 0.102027 O\n0.385651 0.535375 0.604102 O\n0.382575 0.200869 0.937277 O\n0.385253 0.868779 0.270714 O\n0.670788 0.955994 0.676433 O\n0.671133 0.622193 0.009631 O\n0.670921 0.289276 0.343053 O\n0.328663 0.788594 0.843452 O\n0.327473 0.456166 0.177139 O\n0.327669 0.123007 0.510422 O\n0.172514 0.888259 0.745228 O\n0.171350 0.554096 0.077880 O\n0.172349 0.221481 0.411834 O\n0.829113 0.053809 0.578610 O\n0.828827 0.720238 0.911640 O\n0.829216 0.387116 0.245103 O\n0.897053 0.188428 0.679724 O\n0.896740 0.854750 0.012852 O\n0.896818 0.521507 0.346231 O\n0.101455 0.021494 0.846545 O\n0.102259 0.686953 0.179640 O\n0.102258 0.353682 0.512977 O\n0.397657 0.968484 0.898041 O\n0.397973 0.635290 0.231364 O\n0.398685 0.302630 0.565416 O\n0.602819 0.135829 0.732369 O\n0.603179 0.802118 0.065463 O\n0.603188 0.468866 0.398862 O\n0.327720 0.702097 0.658542 O\n0.325757 0.368892 0.992878 O\n0.327371 0.035469 0.325094 O\n0.673909 0.877080 0.490943 O\n0.674608 0.535802 0.825908 O\n0.673975 0.210411 0.157572 O\n0.826063 0.780210 0.587768 O\n0.825408 0.446508 0.915199 O\n0.826026 0.113642 0.254396 O\n0.174187 0.613502 0.748291 O\n0.172274 0.278782 0.081850 O\n0.172670 0.945303 0.415285 O\n0.380502 0.371261 0.678841 O\n0.376635 0.038020 0.009946 O\n0.376530 0.704875 0.343230 O\n0.621561 0.538698 0.511009 O\n0.620054 0.204896 0.844742 O\n0.621575 0.872161 0.177696 O\n0.878528 0.694303 0.355495 O\n0.879919 0.361263 0.688357 O\n0.878424 0.027656 0.022184 O\n0.123483 0.525950 0.522143 O\n0.119488 0.195610 0.854527 O\n0.123322 0.859235 0.188770 O\n0.520133 0.990501 0.558427 O\n0.524549 0.655359 0.891224 O\n0.520240 0.323640 0.224970 O\n0.473947 0.821428 0.724343 O\n0.473190 0.488897 0.058001 O\n0.473806 0.155265 0.390895 O\n0.026671 0.740300 0.806634 O\n0.026220 0.406308 0.139508 O\n0.026173 0.072799 0.473226 O\n0.979775 0.907956 0.640905 O\n0.975437 0.573406 0.973186 O\n0.979824 0.241171 0.307460 O\n0.627065 0.294106 0.659330 O\n0.626207 0.960712 0.990396 O\n0.626189 0.627504 0.323832 O\n0.372162 0.126700 0.826689 O\n0.373597 0.793955 0.160009 O\n0.373614 0.460545 0.493344 O\n0.126418 0.978056 0.975941 O\n0.126440 0.644654 0.309196 O\n0.127786 0.311119 0.642247 O\n0.872915 0.143808 0.809590 O\n0.873748 0.807446 0.143628 O\n0.873865 0.474274 0.477107 O\n0.486643 0.673098 0.776762 O\n0.481519 0.342368 0.109575 O\n0.481527 0.009114 0.442900 O\n0.516973 0.840561 0.609660 O\n0.515385 0.506974 0.943378 O\n0.516708 0.173960 0.276266 O\n0.983123 0.926281 0.523889 O\n0.984508 0.593553 0.856896 O\n0.983269 0.259837 0.190456 O\n0.018524 0.760342 0.691763 O\n0.013292 0.426743 0.023133 O\n0.018555 0.093486 0.358405 O\n0.552916 0.684267 0.565690 O\n0.546284 0.348713 0.901288 O\n0.552765 0.017657 0.232423 O\n0.455813 0.514655 0.735287 O\n0.454617 0.181738 0.068272 O\n0.454619 0.848421 0.401636 O\n0.045419 0.651593 0.598521 O\n0.044123 0.318636 0.931335 O\n0.045268 0.984916 0.265083 O\n0.947252 0.815732 0.434276 O\n0.953614 0.484626 0.765443 O\n0.947200 0.149065 0.100995 O\n0.054300 0.851544 0.898672 O\n0.054014 0.518007 0.231904 O\n0.054155 0.184577 0.565251 O\n0.947284 0.017862 0.732947 O\n0.947942 0.683670 0.065448 O\n0.947486 0.350864 0.399150 O\n0.552757 0.149920 0.600952 O\n0.552055 0.815162 0.933952 O\n0.552567 0.482468 0.267461 O\n0.445881 0.981769 0.768005 O\n0.445689 0.648765 0.101334 O\n0.445925 0.315341 0.434746 O\n",
"nsites": 192,
"nelements": 4,
"elements": [
"Mn",
"Cu",
"Te",
"O"
],
"chemical_system": "Cu-Mn-O-Te",
"density": 4.978145457486741,
"density_atomic": 0.061249054480148786,
"volume": 3134.7422687517314,
"volume_molar": 9.832218327471185,
"formula_full": "Mn20 Cu4 Te48 O120",
"formula_reduced": "Mn5Cu(Te2O5)6",
"formula_anonymous": "AB5C12D30",
"energy": -1254.87751416,
"energy_per_atom": -6.535820386249999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1139.07751416,
"band_gap": 0.3717999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 96.0000367,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:27.790000Z",
"spacegroup": 1
},
{
"id": "mp-651806",
"created_at": "2022-09-04T14:41:33.776610Z",
"structure_string": "In8 Re16 C80 Cl8 O80\n1.0\n13.039371 0.000000 0.000000\n0.000000 10.735103 0.000000\n0.000000 3.163140 25.444352\nIn Re C Cl O\n8 16 80 8 80\ndirect\n0.279855 0.572123 0.111778 In\n0.779855 0.927877 0.388222 In\n0.220145 0.072123 0.611778 In\n0.293916 0.495361 0.266193 In\n0.720145 0.427877 0.888222 In\n0.706084 0.504639 0.733807 In\n0.206084 0.995361 0.766193 In\n0.793916 0.004639 0.233807 In\n0.666708 0.176742 0.931294 Re\n0.833292 0.676742 0.431294 Re\n0.234232 0.249989 0.314801 Re\n0.734232 0.250011 0.185199 Re\n0.789302 0.630643 0.940994 Re\n0.138067 0.190949 0.825545 Re\n0.861933 0.809051 0.174455 Re\n0.265768 0.749989 0.814801 Re\n0.710698 0.130643 0.440994 Re\n0.638067 0.309051 0.674455 Re\n0.289302 0.869357 0.559006 Re\n0.166708 0.323258 0.568706 Re\n0.361933 0.690949 0.325545 Re\n0.210698 0.369357 0.059006 Re\n0.765768 0.750011 0.685199 Re\n0.333292 0.823258 0.068706 Re\n0.153220 0.215699 0.251963 C\n0.026238 0.270409 0.594338 C\n0.645499 0.821266 0.720204 C\n0.685980 0.652116 0.452011 C\n0.314020 0.347884 0.547989 C\n0.659354 0.266579 0.478345 C\n0.341008 0.388875 0.017431 C\n0.239113 0.790700 0.297733 C\n0.973762 0.729591 0.405662 C\n0.473762 0.770409 0.094338 C\n0.198919 0.091884 0.356980 C\n0.479155 0.573924 0.345629 C\n0.854501 0.321266 0.220204 C\n0.592297 0.185606 0.629488 C\n0.180142 0.801964 0.872938 C\n0.215440 0.757170 0.615385 C\n0.297634 0.872506 0.139401 C\n0.702366 0.127494 0.860599 C\n0.123863 0.491569 0.539436 C\n0.352738 0.006869 0.509862 C\n0.739113 0.709300 0.202267 C\n0.354501 0.178734 0.279796 C\n0.202366 0.372506 0.639401 C\n0.260887 0.290700 0.797733 C\n0.840646 0.766579 0.978345 C\n0.346780 0.715699 0.751963 C\n0.658992 0.611125 0.982569 C\n0.841008 0.111125 0.482569 C\n0.801081 0.908116 0.643020 C\n0.680142 0.698036 0.627062 C\n0.526238 0.229591 0.905662 C\n0.411294 0.869560 0.606152 C\n0.814020 0.152116 0.952011 C\n0.520845 0.426076 0.654371 C\n0.437508 0.760576 0.260102 C\n0.715440 0.742830 0.884615 C\n0.062492 0.260576 0.760102 C\n0.319858 0.301964 0.372938 C\n0.724172 0.398279 0.617142 C\n0.145499 0.678734 0.779796 C\n0.142160 0.252019 0.501204 C\n0.088706 0.369560 0.106152 C\n0.357840 0.752019 0.001204 C\n0.647262 0.993131 0.490138 C\n0.907703 0.685606 0.129488 C\n0.301081 0.591884 0.856980 C\n0.159354 0.233421 0.021655 C\n0.846780 0.784301 0.748037 C\n0.852738 0.493131 0.990138 C\n0.876137 0.508431 0.460564 C\n0.407703 0.814394 0.370512 C\n0.760887 0.209300 0.702267 C\n0.698919 0.408116 0.143020 C\n0.115582 0.347059 0.339380 C\n0.185980 0.847884 0.047989 C\n0.653220 0.284301 0.248037 C\n0.562492 0.239424 0.739898 C\n0.784560 0.242830 0.384615 C\n0.092297 0.314394 0.870512 C\n0.857840 0.747981 0.498796 C\n0.275828 0.601721 0.382858 C\n0.284560 0.257170 0.115385 C\n0.020845 0.073924 0.845629 C\n0.376137 0.991569 0.039436 C\n0.642160 0.247981 0.998796 C\n0.588706 0.130440 0.393848 C\n0.979155 0.926076 0.154371 C\n0.158992 0.888875 0.517431 C\n0.819858 0.198036 0.127062 C\n0.623863 0.008431 0.960564 C\n0.937508 0.739424 0.239898 C\n0.147262 0.506869 0.009862 C\n0.615582 0.152941 0.160620 C\n0.224172 0.101721 0.882858 C\n0.340646 0.733421 0.521655 C\n0.775828 0.898279 0.117142 C\n0.384418 0.847059 0.839380 C\n0.884418 0.652941 0.660620 C\n0.797634 0.627494 0.360599 C\n0.911294 0.630440 0.893848 C\n0.085234 0.984934 0.684519 Cl\n0.338670 0.087637 0.694173 Cl\n0.661330 0.912363 0.305827 Cl\n0.838670 0.412363 0.805827 Cl\n0.914766 0.015066 0.315481 Cl\n0.414766 0.484934 0.184519 Cl\n0.161330 0.587637 0.194173 Cl\n0.585234 0.515066 0.815481 Cl\n0.388371 0.088211 0.481618 O\n0.170001 0.850572 0.281170 O\n0.433704 0.884672 0.398965 O\n0.670001 0.649428 0.218830 O\n0.944720 0.242143 0.609013 O\n0.775036 0.596317 0.320529 O\n0.111629 0.588211 0.981618 O\n0.868648 0.165869 0.093244 O\n0.049063 0.405300 0.354196 O\n0.327934 0.194459 0.148291 O\n0.106045 0.194313 0.215849 O\n0.725193 0.952050 0.084605 O\n0.172066 0.694459 0.648291 O\n0.919404 0.366532 0.242298 O\n0.370273 0.652511 0.499530 O\n0.453257 0.494114 0.642796 O\n0.950937 0.594700 0.645804 O\n0.520853 0.199212 0.778206 O\n0.979147 0.699212 0.278206 O\n0.829999 0.149428 0.718830 O\n0.416600 0.400304 0.993657 O\n0.479147 0.800788 0.221794 O\n0.055280 0.757857 0.390987 O\n0.580596 0.866532 0.742298 O\n0.083400 0.900304 0.493657 O\n0.100753 0.860333 0.035913 O\n0.827934 0.305541 0.351709 O\n0.275036 0.903683 0.179471 O\n0.933704 0.615328 0.101035 O\n0.606045 0.305687 0.284151 O\n0.679218 0.501741 0.117176 O\n0.224964 0.403683 0.679471 O\n0.893955 0.805687 0.784151 O\n0.129386 0.210938 0.461945 O\n0.274807 0.047950 0.915395 O\n0.900935 0.408110 0.478517 O\n0.444720 0.257857 0.890987 O\n0.546743 0.505886 0.357204 O\n0.672066 0.805541 0.851709 O\n0.631352 0.665869 0.593244 O\n0.481596 0.870456 0.633492 O\n0.020853 0.300788 0.721794 O\n0.870614 0.789062 0.538055 O\n0.129727 0.152511 0.999530 O\n0.774807 0.452050 0.584605 O\n0.179218 0.998259 0.382824 O\n0.899247 0.139667 0.964087 O\n0.450937 0.905300 0.854196 O\n0.888371 0.411789 0.018382 O\n0.583400 0.599696 0.006343 O\n0.370614 0.710938 0.961945 O\n0.368648 0.334131 0.406756 O\n0.419404 0.133468 0.257702 O\n0.600753 0.639667 0.464087 O\n0.629727 0.347489 0.500470 O\n0.393955 0.694313 0.715849 O\n0.080596 0.633468 0.757702 O\n0.099065 0.591890 0.521483 O\n0.870273 0.847489 0.000470 O\n0.329999 0.350572 0.781170 O\n0.953257 0.005886 0.857204 O\n0.399247 0.360333 0.535913 O\n0.400935 0.091890 0.021483 O\n0.566296 0.115328 0.601035 O\n0.131352 0.834131 0.906756 O\n0.916600 0.099696 0.506343 O\n0.225193 0.547950 0.415395 O\n0.518404 0.129544 0.366508 O\n0.981596 0.629544 0.866508 O\n0.555280 0.742143 0.109013 O\n0.018404 0.370456 0.133492 O\n0.549063 0.094700 0.145804 O\n0.066296 0.384672 0.898965 O\n0.320782 0.498259 0.882824 O\n0.599065 0.908110 0.978517 O\n0.611629 0.911789 0.518382 O\n0.820782 0.001741 0.617176 O\n0.046743 0.994114 0.142796 O\n0.724964 0.096317 0.820529 O\n0.629386 0.289062 0.038055 O\n",
"nsites": 192,
"nelements": 5,
"elements": [
"In",
"Re",
"C",
"Cl",
"O"
],
"chemical_system": "C-Cl-In-O-Re",
"density": 2.9942263065280135,
"density_atomic": 0.05390722496337891,
"volume": 3561.6747129987198,
"volume_molar": 11.171305449484839,
"formula_full": "In8 Re16 C80 Cl8 O80",
"formula_reduced": "InRe2C10ClO10",
"formula_anonymous": "ABC2D10E10",
"energy": -1569.7729440100002,
"energy_per_atom": -8.175900750052085,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1509.90094401,
"band_gap": 3.4859,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001072,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:23.504000Z",
"spacegroup": 14
},
{
"id": "mp-600054",
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