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{
"id": "mp-1195375",
"created_at": "2022-09-04T14:39:40.008631Z",
"structure_string": "Na54 Yb18 Si36 O126\n1.0\n0.000927 0.001606 -13.982241\n-8.253109 -14.294805 0.002197\n-8.252109 14.294228 -0.001099\nNa Yb Si O\n54 18 36 126\ndirect\n0.263793 0.342015 0.339430 Na\n0.263827 0.997375 0.657937 Na\n0.263756 0.660640 0.002560 Na\n0.763793 0.002586 0.660570 Na\n0.763826 0.339438 0.342063 Na\n0.763756 0.658080 0.997440 Na\n0.095783 0.232140 0.452693 Na\n0.095728 0.220630 0.767897 Na\n0.095788 0.547480 0.779518 Na\n0.595783 0.779448 0.547307 Na\n0.595728 0.452733 0.232103 Na\n0.595788 0.767962 0.220482 Na\n0.080172 0.543839 0.107730 Na\n0.080196 0.563970 0.456181 Na\n0.080160 0.892206 0.436063 Na\n0.580172 0.436109 0.892270 Na\n0.580196 0.107789 0.543819 Na\n0.580160 0.456143 0.563937 Na\n0.246166 0.004348 0.325498 Na\n0.246100 0.321173 0.995615 Na\n0.246010 0.674507 0.678946 Na\n0.746166 0.678850 0.674502 Na\n0.746100 0.325558 0.004385 Na\n0.746010 0.995561 0.321054 Na\n0.421452 0.233026 0.109444 Na\n0.421446 0.876445 0.767028 Na\n0.421510 0.890468 0.123555 Na\n0.921452 0.123582 0.890556 Na\n0.921446 0.109418 0.232972 Na\n0.921510 0.766913 0.876445 Na\n0.098565 0.216679 0.104099 Na\n0.098668 0.887299 0.783420 Na\n0.098620 0.895807 0.112426 Na\n0.598565 0.112581 0.895901 Na\n0.598668 0.103879 0.216580 Na\n0.598620 0.783380 0.887574 Na\n0.417236 0.554247 0.110647 Na\n0.417173 0.556412 0.445780 Na\n0.417165 0.889345 0.443536 Na\n0.917236 0.443599 0.889353 Na\n0.917173 0.110632 0.554220 Na\n0.917165 0.445810 0.556464 Na\n0.414967 0.241547 0.439618 Na\n0.414988 0.198047 0.758476 Na\n0.415011 0.560467 0.802002 Na\n0.914967 0.801929 0.560382 Na\n0.914988 0.439571 0.241524 Na\n0.915011 0.758465 0.197998 Na\n0.002571 0.333383 0.666732 Na\n0.502571 0.666651 0.333268 Na\n0.508250 0.333338 0.666700 Na\n0.008250 0.666638 0.333300 Na\n0.497753 0.999910 0.000007 Na\n0.997753 0.999903 0.999993 Na\n0.499586 0.007558 0.328325 Yb\n0.499551 0.320778 0.992423 Yb\n0.499560 0.671622 0.679212 Yb\n0.999586 0.679233 0.671675 Yb\n0.999551 0.328355 0.007577 Yb\n0.999560 0.992410 0.320788 Yb\n0.016070 0.339887 0.345726 Yb\n0.016081 0.005839 0.660065 Yb\n0.016158 0.654343 0.994130 Yb\n0.516070 0.994161 0.654274 Yb\n0.516081 0.345774 0.339935 Yb\n0.516158 0.660213 0.005870 Yb\n0.246872 0.333318 0.666643 Yb\n0.746872 0.666675 0.333357 Yb\n0.254893 0.666672 0.333320 Yb\n0.754893 0.333352 0.666680 Yb\n0.247225 0.999911 0.999954 Yb\n0.747225 0.999957 0.000046 Yb\n0.149222 0.119865 0.230717 Si\n0.149315 0.110846 0.880085 Si\n0.149276 0.769222 0.889172 Si\n0.649222 0.889148 0.769283 Si\n0.649315 0.230761 0.119915 Si\n0.649276 0.880050 0.110828 Si\n0.366654 0.127356 0.219261 Si\n0.366608 0.091890 0.872597 Si\n0.366723 0.780734 0.908176 Si\n0.866654 0.908095 0.780739 Si\n0.866608 0.219293 0.127403 Si\n0.866723 0.872558 0.091824 Si\n0.147066 0.105230 0.545214 Si\n0.147243 0.440037 0.894721 Si\n0.147209 0.454729 0.559978 Si\n0.647066 0.560015 0.454786 Si\n0.647243 0.545317 0.105279 Si\n0.647209 0.894750 0.440022 Si\n0.361184 0.109715 0.543368 Si\n0.361163 0.433740 0.890267 Si\n0.361124 0.456672 0.566360 Si\n0.861184 0.566348 0.456632 Si\n0.861163 0.543473 0.109733 Si\n0.861124 0.890312 0.433640 Si\n0.147062 0.443408 0.222492 Si\n0.147033 0.779075 0.556591 Si\n0.146999 0.777504 0.220909 Si\n0.647062 0.220917 0.777508 Si\n0.647033 0.222484 0.443409 Si\n0.646999 0.556595 0.779091 Si\n0.362465 0.442998 0.214604 Si\n0.362504 0.771565 0.556998 Si\n0.362536 0.785382 0.228400 Si\n0.862465 0.228393 0.785396 Si\n0.862504 0.214566 0.443002 Si\n0.862536 0.556981 0.771600 Si\n0.262340 0.116049 0.264064 O\n0.262365 0.148001 0.883935 O\n0.262391 0.735917 0.852021 O\n0.762340 0.851986 0.735936 O\n0.762365 0.264066 0.116065 O\n0.762391 0.883896 0.147979 O\n0.135460 0.040593 0.120730 O\n0.135438 0.080027 0.959354 O\n0.135508 0.879292 0.919868 O\n0.635460 0.919862 0.879270 O\n0.635438 0.120673 0.040646 O\n0.635508 0.959423 0.080132 O\n0.123551 0.223509 0.247108 O\n0.123498 0.023533 0.776424 O\n0.123622 0.752898 0.976412 O\n0.623551 0.976401 0.752892 O\n0.623498 0.247109 0.223576 O\n0.623622 0.776486 0.023588 O\n0.084953 0.097383 0.299565 O\n0.085002 0.202253 0.902660 O\n0.085095 0.700439 0.797785 O\n0.584953 0.797819 0.700435 O\n0.585002 0.299593 0.097340 O\n0.585095 0.902653 0.202215 O\n0.355531 0.103404 0.111337 O\n0.355482 0.007919 0.896564 O\n0.355570 0.888607 0.992125 O\n0.855531 0.992067 0.888664 O\n0.855482 0.111355 0.103436 O\n0.855570 0.896483 0.007875 O\n0.398325 0.236897 0.283772 O\n0.398336 0.046870 0.763113 O\n0.398353 0.716218 0.953122 O\n0.898325 0.953126 0.716228 O\n0.898336 0.283757 0.236887 O\n0.898353 0.763096 0.046878 O\n0.442080 0.057902 0.229695 O\n0.442147 0.171848 0.942102 O\n0.442116 0.770289 0.828237 O\n0.942080 0.828207 0.770305 O\n0.942147 0.229746 0.057898 O\n0.942116 0.942052 0.171763 O\n0.253933 0.069548 0.491335 O\n0.253913 0.421826 0.930470 O\n0.253915 0.508639 0.578216 O\n0.753933 0.578213 0.508665 O\n0.753913 0.491356 0.069530 O\n0.753915 0.930423 0.421784 O\n0.066127 0.049144 0.465298 O\n0.066019 0.416140 0.950918 O\n0.066014 0.534735 0.583897 O\n0.566127 0.583846 0.534702 O\n0.566019 0.465222 0.049082 O\n0.566014 0.950838 0.416103 O\n0.133858 0.216887 0.585561 O\n0.133793 0.368659 0.783094 O\n0.133775 0.414427 0.631400 O\n0.633858 0.631325 0.414439 O\n0.633793 0.585565 0.216906 O\n0.633775 0.783027 0.368600 O\n0.140332 0.076463 0.626137 O\n0.140358 0.549698 0.923485 O\n0.140318 0.373849 0.450328 O\n0.640332 0.450326 0.373863 O\n0.640358 0.626213 0.076515 O\n0.640318 0.923520 0.549672 O\n0.427742 0.114965 0.465132 O\n0.427727 0.350123 0.884998 O\n0.427703 0.534816 0.649881 O\n0.927742 0.649833 0.534868 O\n0.927727 0.465125 0.115002 O\n0.927703 0.884934 0.350119 O\n0.351692 0.212447 0.636958 O\n0.351711 0.424574 0.787592 O\n0.351624 0.362954 0.575448 O\n0.851692 0.575488 0.363042 O\n0.851711 0.636981 0.212408 O\n0.851624 0.787505 0.424552 O\n0.402798 0.036283 0.574181 O\n0.402849 0.537897 0.963693 O\n0.402811 0.425808 0.462085 O\n0.902798 0.462102 0.425819 O\n0.902849 0.574203 0.036307 O\n0.902811 0.963723 0.537915 O\n0.256869 0.422131 0.250571 O\n0.256893 0.828489 0.577892 O\n0.256877 0.749388 0.171515 O\n0.756869 0.171560 0.749429 O\n0.756893 0.250597 0.422108 O\n0.756877 0.577873 0.828485 O\n0.125230 0.365025 0.113497 O\n0.125262 0.748511 0.634962 O\n0.125257 0.886437 0.251468 O\n0.625230 0.251528 0.886503 O\n0.625262 0.113548 0.365038 O\n0.625257 0.634969 0.748532 O\n0.144750 0.549762 0.238807 O\n0.144768 0.689126 0.450263 O\n0.144718 0.761146 0.310878 O\n0.644750 0.310954 0.761193 O\n0.644768 0.238863 0.549737 O\n0.644718 0.450268 0.689122 O\n0.071918 0.437762 0.295157 O\n0.071932 0.857399 0.562236 O\n0.071958 0.704861 0.142574 O\n0.571918 0.142605 0.704843 O\n0.571932 0.295163 0.437764 O\n0.571958 0.562287 0.857426 O\n0.374279 0.373776 0.101862 O\n0.374223 0.728117 0.626212 O\n0.374273 0.898082 0.271868 O\n0.874279 0.271914 0.898138 O\n0.874223 0.101905 0.373788 O\n0.874273 0.626214 0.728132 O\n0.367846 0.552588 0.241890 O\n0.367798 0.689359 0.447460 O\n0.367817 0.758096 0.310628 O\n0.867846 0.310698 0.758110 O\n0.867799 0.241899 0.552540 O\n0.867817 0.447468 0.689372 O\n0.443667 0.424362 0.274634 O\n0.443670 0.850265 0.575627 O\n0.443650 0.725396 0.149737 O\n0.943667 0.149729 0.725366 O\n0.943670 0.274638 0.424373 O\n0.943650 0.575659 0.850263 O\n",
"nsites": 234,
"nelements": 4,
"elements": [
"Na",
"Yb",
"Si",
"O"
],
"chemical_system": "Na-O-Si-Yb",
"density": 3.7164171193946443,
"density_atomic": 0.07093300310419995,
"volume": 3298.887538375558,
"volume_molar": 8.489899618592954,
"formula_full": "Na54 Yb18 Si36 O126",
"formula_reduced": "Na3YbSi2O7",
"formula_anonymous": "AB2C3D7",
"energy": -1573.39376267,
"energy_per_atom": -6.723904968675213,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1486.83176267,
"band_gap": 0.0069,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 17.9999787,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:38.987000Z",
"spacegroup": 159
},
{
"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,
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"updated_at": "2021-11-28T01:35:23.504000Z",
"spacegroup": 14
},
{
"id": "mp-651750",
"created_at": "2022-09-04T14:40:32.011224Z",
"structure_string": "In8 Re16 C80 Br8 O80\n1.0\n13.256727 0.000000 0.000000\n0.000000 10.757266 0.000000\n0.000000 3.330426 25.552708\nIn Re C Br O\n8 16 80 8 80\ndirect\n0.293636 0.490456 0.268385 In\n0.780053 0.929913 0.390545 In\n0.719947 0.429913 0.890545 In\n0.706364 0.509544 0.731615 In\n0.793636 0.009544 0.231615 In\n0.206364 0.990456 0.768385 In\n0.219947 0.070087 0.609455 In\n0.280053 0.570087 0.109455 In\n0.166943 0.321329 0.567635 Re\n0.859236 0.811433 0.175126 Re\n0.209837 0.368545 0.057483 Re\n0.359236 0.688567 0.324874 Re\n0.790163 0.631455 0.942517 Re\n0.833057 0.678671 0.432365 Re\n0.333057 0.821329 0.067635 Re\n0.236048 0.244383 0.315609 Re\n0.290163 0.868545 0.557483 Re\n0.736048 0.255617 0.184391 Re\n0.666943 0.178671 0.932365 Re\n0.263952 0.744383 0.815609 Re\n0.140764 0.188567 0.824874 Re\n0.640764 0.311433 0.675126 Re\n0.763952 0.755617 0.684391 Re\n0.709837 0.131455 0.442517 Re\n0.342331 0.715157 0.751993 C\n0.339994 0.734514 0.519706 C\n0.800929 0.914895 0.643568 C\n0.359194 0.749963 0.001087 C\n0.818076 0.207588 0.125106 C\n0.588333 0.131247 0.396298 C\n0.294894 0.866430 0.138197 C\n0.842331 0.784843 0.748007 C\n0.029007 0.269323 0.594237 C\n0.838957 0.114391 0.482786 C\n0.780888 0.245353 0.386327 C\n0.660006 0.265486 0.480294 C\n0.719112 0.745353 0.886327 C\n0.681924 0.707588 0.625106 C\n0.724867 0.400904 0.617945 C\n0.640806 0.250037 0.998913 C\n0.650050 0.992918 0.491958 C\n0.661043 0.614391 0.982786 C\n0.375268 0.989839 0.038068 C\n0.882102 0.661135 0.660568 C\n0.857100 0.324158 0.217913 C\n0.970993 0.730677 0.405763 C\n0.205106 0.366430 0.638197 C\n0.117898 0.338865 0.339432 C\n0.024410 0.073256 0.845052 C\n0.403676 0.811911 0.369436 C\n0.875268 0.510161 0.461932 C\n0.699071 0.414895 0.143568 C\n0.529007 0.230677 0.905763 C\n0.811444 0.152892 0.954027 C\n0.903676 0.688089 0.130564 C\n0.567048 0.242730 0.740662 C\n0.140806 0.249963 0.501087 C\n0.911667 0.631247 0.896298 C\n0.161043 0.885609 0.517214 C\n0.219112 0.754647 0.613673 C\n0.859194 0.750037 0.498913 C\n0.705106 0.133570 0.861803 C\n0.280888 0.254647 0.113673 C\n0.738484 0.709654 0.202212 C\n0.642900 0.824158 0.717913 C\n0.975590 0.926744 0.154948 C\n0.181924 0.792412 0.874894 C\n0.160006 0.234514 0.019706 C\n0.596324 0.188089 0.630564 C\n0.624732 0.010161 0.961932 C\n0.411667 0.868753 0.603702 C\n0.096324 0.311911 0.869436 C\n0.657669 0.284843 0.248007 C\n0.142900 0.675842 0.782087 C\n0.432952 0.757270 0.259338 C\n0.761516 0.209654 0.702212 C\n0.188556 0.847108 0.045973 C\n0.067048 0.257270 0.759338 C\n0.124732 0.489839 0.538068 C\n0.475590 0.573256 0.345052 C\n0.794894 0.633570 0.361803 C\n0.199071 0.085105 0.356432 C\n0.261516 0.290346 0.797788 C\n0.617898 0.161135 0.160568 C\n0.470993 0.769323 0.094237 C\n0.775133 0.900904 0.117945 C\n0.150050 0.507082 0.008042 C\n0.157669 0.215157 0.251993 C\n0.839994 0.765486 0.980294 C\n0.688556 0.652892 0.454027 C\n0.932952 0.742730 0.240662 C\n0.300929 0.585105 0.856432 C\n0.238484 0.790346 0.297788 C\n0.849950 0.492918 0.991958 C\n0.318076 0.292412 0.374894 C\n0.224867 0.099096 0.882055 C\n0.275133 0.599096 0.382055 C\n0.349950 0.007082 0.508042 C\n0.088333 0.368753 0.103702 C\n0.382102 0.838865 0.839432 C\n0.524410 0.426744 0.654948 C\n0.311444 0.347108 0.545973 C\n0.357100 0.175842 0.282087 C\n0.338957 0.385609 0.017214 C\n0.347587 0.084948 0.694075 Br\n0.152413 0.584948 0.194075 Br\n0.076682 0.977556 0.684051 Br\n0.652413 0.915052 0.305925 Br\n0.923318 0.022444 0.315949 Br\n0.847587 0.415052 0.805925 Br\n0.576682 0.522444 0.815949 Br\n0.423318 0.477556 0.184051 Br\n0.049503 0.395386 0.352290 O\n0.116465 0.589027 0.979492 O\n0.866758 0.847086 0.002692 O\n0.018880 0.365205 0.130864 O\n0.366758 0.652914 0.497308 O\n0.413971 0.400104 0.993803 O\n0.981120 0.634795 0.869136 O\n0.586029 0.599896 0.006197 O\n0.043252 0.992161 0.141868 O\n0.229486 0.396024 0.678028 O\n0.872869 0.790530 0.537847 O\n0.127131 0.209470 0.462153 O\n0.637475 0.675714 0.590366 O\n0.973724 0.702579 0.279057 O\n0.322580 0.189138 0.146181 O\n0.725834 0.954063 0.084839 O\n0.481120 0.865205 0.630864 O\n0.551290 0.742778 0.109158 O\n0.927952 0.616278 0.102819 O\n0.774166 0.454063 0.584839 O\n0.321577 0.492982 0.883247 O\n0.822580 0.310862 0.353819 O\n0.424418 0.133252 0.261649 O\n0.603561 0.645696 0.465103 O\n0.427952 0.883722 0.397181 O\n0.829442 0.149670 0.719184 O\n0.575582 0.866748 0.738351 O\n0.600293 0.910072 0.980290 O\n0.178423 0.992982 0.383247 O\n0.133242 0.152914 0.997308 O\n0.770514 0.603976 0.321972 O\n0.383535 0.089027 0.479492 O\n0.677420 0.810862 0.853819 O\n0.821577 0.007018 0.616753 O\n0.329442 0.350330 0.780816 O\n0.549503 0.104614 0.147710 O\n0.678423 0.507018 0.116753 O\n0.883535 0.410973 0.020508 O\n0.386676 0.694166 0.715209 O\n0.543252 0.507839 0.358132 O\n0.518880 0.134795 0.369136 O\n0.729486 0.103976 0.821972 O\n0.448710 0.257222 0.890842 O\n0.051290 0.757222 0.390842 O\n0.075582 0.633252 0.761649 O\n0.100293 0.589928 0.519710 O\n0.086029 0.900104 0.493803 O\n0.896439 0.145696 0.965103 O\n0.886676 0.805834 0.784791 O\n0.270514 0.896024 0.178028 O\n0.473724 0.797421 0.220943 O\n0.899707 0.410072 0.480290 O\n0.399707 0.089928 0.019710 O\n0.913971 0.099896 0.506197 O\n0.633242 0.347086 0.502692 O\n0.924418 0.366748 0.238351 O\n0.950497 0.604614 0.647710 O\n0.137475 0.824286 0.909634 O\n0.956748 0.007839 0.858132 O\n0.396439 0.354304 0.534897 O\n0.372869 0.709470 0.962153 O\n0.456748 0.492161 0.641868 O\n0.103561 0.854304 0.034897 O\n0.616465 0.910973 0.520508 O\n0.170558 0.850330 0.280816 O\n0.225834 0.545937 0.415161 O\n0.274166 0.045937 0.915161 O\n0.862525 0.175714 0.090366 O\n0.572048 0.116278 0.602819 O\n0.026276 0.297421 0.720943 O\n0.948710 0.242778 0.609158 O\n0.177420 0.689138 0.646181 O\n0.526276 0.202579 0.779057 O\n0.450497 0.895386 0.852290 O\n0.670558 0.649670 0.219184 O\n0.613324 0.305834 0.284791 O\n0.113324 0.194166 0.215209 O\n0.072048 0.383722 0.897181 O\n0.362525 0.324286 0.409634 O\n0.627131 0.290530 0.037847 O\n",
"nsites": 192,
"nelements": 5,
"elements": [
"In",
"Re",
"C",
"Br",
"O"
],
"chemical_system": "Br-C-In-O-Re",
"density": 3.0886510513382635,
"density_atomic": 0.05268974248133792,
"volume": 3643.9730193785654,
"volume_molar": 11.429436691843714,
"formula_full": "In8 Re16 C80 Br8 O80",
"formula_reduced": "InRe2C10BrO10",
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"energy": -1564.7735754600003,
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"updated_at": "2021-11-28T01:35:06.121000Z",
"spacegroup": 14
},
{
"id": "mp-704327",
"created_at": "2022-09-04T14:39:19.652818Z",
"structure_string": "Mn56 Pb24 O120\n1.0\n0.000000 0.000000 10.279888\n13.935337 0.000000 0.000000\n0.000000 17.764796 0.000000\nMn Pb O\n56 24 120\ndirect\n0.244008 0.496662 0.083047 Mn\n0.255992 0.996662 0.416953 Mn\n0.755992 0.503338 0.583047 Mn\n0.744008 0.003338 0.916953 Mn\n0.755992 0.503338 0.916953 Mn\n0.744008 0.003338 0.583047 Mn\n0.244008 0.496662 0.416953 Mn\n0.255992 0.996662 0.083047 Mn\n0.508096 0.991417 0.333778 Mn\n0.991904 0.491417 0.166222 Mn\n0.491904 0.008583 0.833778 Mn\n0.008096 0.508583 0.666222 Mn\n0.491904 0.008583 0.666222 Mn\n0.008096 0.508583 0.833778 Mn\n0.508096 0.991417 0.166222 Mn\n0.991904 0.491417 0.333778 Mn\n0.493824 0.493198 0.167198 Mn\n0.006176 0.993198 0.332802 Mn\n0.506176 0.506802 0.667198 Mn\n0.993824 0.006802 0.832802 Mn\n0.506176 0.506802 0.832802 Mn\n0.993824 0.006802 0.667198 Mn\n0.493824 0.493198 0.332802 Mn\n0.006176 0.993198 0.167198 Mn\n0.747611 0.143063 0.417194 Mn\n0.752389 0.643063 0.082806 Mn\n0.252389 0.856937 0.917194 Mn\n0.247611 0.356937 0.582806 Mn\n0.252389 0.856937 0.582806 Mn\n0.247611 0.356937 0.917194 Mn\n0.747611 0.143063 0.082806 Mn\n0.752389 0.643063 0.417194 Mn\n0.744263 0.350486 0.082369 Mn\n0.755737 0.850486 0.417631 Mn\n0.255737 0.649514 0.582369 Mn\n0.244263 0.149514 0.917631 Mn\n0.255737 0.649514 0.917631 Mn\n0.244263 0.149514 0.582369 Mn\n0.744263 0.350486 0.417631 Mn\n0.755737 0.850486 0.082369 Mn\n0.740265 0.490571 0.250000 Mn\n0.759735 0.990571 0.250000 Mn\n0.259735 0.509429 0.750000 Mn\n0.240265 0.009429 0.750000 Mn\n0.500000 0.500000 -0.000000 Mn\n-0.000000 -0.000000 0.500000 Mn\n0.500000 0.500000 0.500000 Mn\n-0.000000 -0.000000 -0.000000 Mn\n-0.000000 0.500000 -0.000000 Mn\n0.500000 -0.000000 0.500000 Mn\n-0.000000 0.500000 0.500000 Mn\n0.500000 -0.000000 -0.000000 Mn\n0.243696 0.491782 0.250000 Mn\n0.256304 0.991782 0.250000 Mn\n0.756304 0.508218 0.750000 Mn\n0.743696 0.008218 0.750000 Mn\n0.644344 0.739517 0.250000 Pb\n0.855656 0.239517 0.250000 Pb\n0.355656 0.260483 0.750000 Pb\n0.144344 0.760483 0.750000 Pb\n0.059276 0.752126 0.055384 Pb\n0.440724 0.252126 0.444616 Pb\n0.940724 0.247874 0.555384 Pb\n0.559276 0.747874 0.944616 Pb\n0.940724 0.247874 0.944616 Pb\n0.559276 0.747874 0.555384 Pb\n0.059276 0.752126 0.444616 Pb\n0.440724 0.252126 0.055384 Pb\n0.984754 0.732578 0.250000 Pb\n0.515246 0.232578 0.250000 Pb\n0.015246 0.267422 0.750000 Pb\n0.484754 0.767422 0.750000 Pb\n0.391058 0.742606 0.115741 Pb\n0.108942 0.242606 0.384259 Pb\n0.608942 0.257394 0.615741 Pb\n0.891058 0.757394 0.884259 Pb\n0.608942 0.257394 0.884259 Pb\n0.891058 0.757394 0.615741 Pb\n0.391058 0.742606 0.384259 Pb\n0.108942 0.242606 0.115741 Pb\n0.827431 0.079882 0.506139 O\n0.672569 0.579882 0.993861 O\n0.172569 0.920118 0.006139 O\n0.327431 0.420118 0.493861 O\n0.172569 0.920118 0.493861 O\n0.327431 0.420118 0.006139 O\n0.827431 0.079882 0.993861 O\n0.672569 0.579882 0.506139 O\n0.841498 0.423249 0.990184 O\n0.658502 0.923249 0.509816 O\n0.158502 0.576751 0.490184 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O\n0.082797 0.418182 0.250000 O\n0.582797 0.081818 0.750000 O\n0.917203 0.581818 0.750000 O\n0.825034 0.077434 0.666189 O\n0.674966 0.577434 0.833811 O\n0.174966 0.922566 0.166189 O\n0.325034 0.422566 0.333811 O\n0.174966 0.922566 0.333811 O\n0.325034 0.422566 0.166189 O\n0.825034 0.077434 0.833811 O\n0.674966 0.577434 0.666189 O\n0.837944 0.435980 0.831021 O\n0.662056 0.935980 0.668979 O\n0.162056 0.564020 0.331021 O\n0.337944 0.064020 0.168979 O\n0.162056 0.564020 0.168979 O\n0.337944 0.064020 0.331021 O\n0.837944 0.435980 0.668979 O\n0.662056 0.935980 0.831021 O\n0.938615 0.914925 0.250000 O\n0.561385 0.414925 0.250000 O\n0.061385 0.085075 0.750000 O\n0.438615 0.585075 0.750000 O\n0.920572 0.562965 0.250000 O\n0.579428 0.062965 0.250000 O\n0.079428 0.437035 0.750000 O\n0.420572 0.937035 0.750000 O\n0.592719 0.430409 0.589023 O\n0.907281 0.930409 0.910977 O\n0.407281 0.569591 0.089023 O\n0.092719 0.069591 0.410977 O\n0.407281 0.569591 0.410977 O\n0.092719 0.069591 0.089023 O\n0.592719 0.430409 0.910977 O\n0.907281 0.930409 0.589023 O\n0.578238 0.076568 0.917631 O\n0.921762 0.576568 0.582369 O\n0.421762 0.923432 0.417631 O\n0.078238 0.423432 0.082369 O\n0.421762 0.923432 0.082369 O\n0.078238 0.423432 0.417631 O\n0.578238 0.076568 0.582369 O\n0.921762 0.576568 0.917631 O\n",
"nsites": 200,
"nelements": 3,
"elements": [
"Mn",
"Pb",
"O"
],
"chemical_system": "Mn-O-Pb",
"density": 6.50497859955559,
"density_atomic": 0.07858938897463581,
"volume": 2544.872820738543,
"volume_molar": 7.662791171392877,
"formula_full": "Mn56 Pb24 O120",
"formula_reduced": "Mn7(PbO5)3",
"formula_anonymous": "A3B7C15",
"energy": -1560.87446866,
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"energy_uncorrected": -1385.02646866,
"band_gap": 0.0435999999999996,
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"total_magnetization": 200.0000012,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:31.832000Z",
"spacegroup": 62
},
{
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"nelements": 6,
"elements": [
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"density_atomic": 0.08059013950150341,
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"decomposes_to": null,
"formation_energy": null,
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"band_gap": 0.2225,
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"total_magnetization": 8.601175,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:07.901000Z",
"spacegroup": 14
},
{
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"elements": [
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"updated_at": "2021-11-28T01:34:49.121000Z",
"spacegroup": 61
},
{
"id": "mp-720269",
"created_at": "2022-09-04T14:47:40.769740Z",
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"elements": [
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],
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{
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{
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{
"id": "mp-652793",
"created_at": "2022-09-04T14:41:07.336927Z",
"structure_string": "Fe8 Co16 Ge8 C84 O84\n1.0\n9.099093 0.000000 -2.182472\n-1.359970 18.380510 -5.669943\n0.001979 -0.048290 20.067308\nFe Co Ge C O\n8 16 8 84 84\ndirect\n0.511510 0.442572 0.317169 Fe\n0.488490 0.557428 0.682831 Fe\n0.521641 0.680914 0.792780 Fe\n0.271140 0.180914 0.792780 Fe\n0.478359 0.319086 0.207220 Fe\n0.805659 0.942572 0.317169 Fe\n0.728860 0.819086 0.207220 Fe\n0.194341 0.057428 0.682831 Fe\n0.620506 0.503186 0.888969 Co\n0.140460 0.472915 0.146560 Co\n0.859540 0.527085 0.853440 Co\n0.019174 0.243984 0.610419 Co\n0.006100 0.972915 0.146560 Co\n0.379494 0.496814 0.111031 Co\n0.268463 0.003186 0.888969 Co\n0.824848 0.208719 0.668462 Co\n0.156387 0.291281 0.331538 Co\n0.843613 0.708719 0.668462 Co\n0.980826 0.756016 0.389581 Co\n0.993900 0.027085 0.853440 Co\n0.591246 0.743984 0.610419 Co\n0.175152 0.791281 0.331538 Co\n0.408754 0.256016 0.389581 Co\n0.731537 0.996814 0.111031 Co\n0.367784 0.334665 0.310335 Ge\n0.633271 0.571992 0.807459 Ge\n0.366729 0.428008 0.192541 Ge\n0.632216 0.665335 0.689665 Ge\n0.174188 0.071992 0.807459 Ge\n0.057449 0.165335 0.689665 Ge\n0.942551 0.834665 0.310335 Ge\n0.825812 0.928008 0.192541 Ge\n0.879142 0.620856 0.616546 C\n0.558964 0.239832 0.221686 C\n0.618792 0.517877 0.315012 C\n0.594084 0.262533 0.387373 C\n0.423796 0.987973 0.852923 C\n0.433130 0.678683 0.861585 C\n0.737404 0.120856 0.616546 C\n0.378577 0.122361 0.721920 C\n0.895137 0.055041 0.183135 C\n0.930868 0.613881 0.918552 C\n0.336872 0.559691 0.061053 C\n0.576204 0.012027 0.147077 C\n0.307140 0.738712 0.369024 C\n0.640304 0.585387 0.962536 C\n0.428454 0.178683 0.861585 C\n0.702783 0.802577 0.696294 C\n0.987683 0.113881 0.918552 C\n0.061885 0.238712 0.369024 C\n0.006490 0.697423 0.303706 C\n0.955135 0.725602 0.755730 C\n0.065572 0.475686 0.219924 C\n0.120858 0.379144 0.383454 C\n0.677767 0.914613 0.037464 C\n0.343344 0.622361 0.721920 C\n0.441036 0.760168 0.778314 C\n0.570873 0.512027 0.147077 C\n0.297217 0.197423 0.303706 C\n0.429127 0.487973 0.852923 C\n0.973155 0.313133 0.569257 C\n0.359696 0.414613 0.037464 C\n0.663128 0.440309 0.938947 C\n0.199404 0.774398 0.244270 C\n0.631163 0.503772 0.654755 C\n0.927163 0.169260 0.535832 C\n0.391331 0.330740 0.464168 C\n0.606897 0.441743 0.404613 C\n0.104863 0.944959 0.816865 C\n0.938115 0.761288 0.630976 C\n0.621423 0.877639 0.278080 C\n0.712001 0.444959 0.816865 C\n0.206711 0.237467 0.612627 C\n0.202284 0.058257 0.595387 C\n0.800596 0.225602 0.755730 C\n0.696220 0.017877 0.315012 C\n0.976408 0.996228 0.345245 C\n0.154352 0.975686 0.219924 C\n0.980016 0.473987 0.896225 C\n0.287999 0.555041 0.183135 C\n0.023592 0.003772 0.654755 C\n0.153599 0.227695 0.846841 C\n0.571546 0.821317 0.138415 C\n0.797716 0.941743 0.404613 C\n0.608669 0.669260 0.535832 C\n0.368837 0.496228 0.345245 C\n0.306758 0.272305 0.153159 C\n0.724180 0.059691 0.061053 C\n0.019984 0.526013 0.103775 C\n0.044865 0.274398 0.244270 C\n0.656656 0.377639 0.278080 C\n0.566870 0.321317 0.138415 C\n0.845648 0.024314 0.780076 C\n0.275820 0.940309 0.938947 C\n0.846401 0.772305 0.153159 C\n0.262596 0.879144 0.383454 C\n0.693242 0.727695 0.846841 C\n0.403899 0.186867 0.430743 C\n0.322233 0.085387 0.962536 C\n0.405916 0.737467 0.612627 C\n0.303780 0.982123 0.684988 C\n0.692860 0.261288 0.630976 C\n0.916209 0.973987 0.896225 C\n0.793289 0.762533 0.387373 C\n0.083791 0.026013 0.103775 C\n0.026845 0.686867 0.430743 C\n0.072837 0.830740 0.464168 C\n0.012317 0.886119 0.081448 C\n0.069132 0.386119 0.081448 C\n0.381208 0.482123 0.684988 C\n0.337278 0.260168 0.778314 C\n0.596101 0.813133 0.569257 C\n0.393103 0.558257 0.595387 C\n0.662722 0.739832 0.221686 C\n0.993510 0.302577 0.696294 C\n0.934428 0.524314 0.780076 C\n0.052791 0.641846 0.457997 O\n0.913112 0.736986 0.115454 O\n0.057733 0.438536 0.923755 O\n0.025062 0.832611 0.038976 O\n0.915071 0.565860 0.584984 O\n0.279973 0.899445 0.971417 O\n0.405206 0.141846 0.457997 O\n0.278180 0.144443 0.253983 O\n0.712022 0.463978 0.631107 O\n0.947209 0.358154 0.542003 O\n0.793544 0.946715 0.462993 O\n0.720027 0.100555 0.028583 O\n0.388212 0.703700 0.395541 O\n0.494707 0.125717 0.709431 O\n0.373156 0.681391 0.906422 O\n0.327333 0.232681 0.607065 O\n0.133978 0.061464 0.076245 O\n0.785276 0.374283 0.290569 O\n0.007329 0.203700 0.395541 O\n0.769079 0.233387 0.809974 O\n0.942267 0.561464 0.076245 O\n0.919640 0.112462 0.227888 O\n0.691752 0.387538 0.772112 O\n0.992671 0.796300 0.604459 O\n0.959105 0.266613 0.190026 O\n0.086888 0.263014 0.884546 O\n0.651475 0.638554 0.009935 O\n0.287978 0.536022 0.368893 O\n0.611788 0.296300 0.604459 O\n0.919085 0.963978 0.631107 O\n0.533266 0.181391 0.906422 O\n0.669449 0.446715 0.462993 O\n0.997579 0.523649 0.736716 O\n0.310312 0.430623 0.679121 O\n0.301082 0.482034 0.837665 O\n0.385756 0.378005 0.514923 O\n0.720268 0.267319 0.392935 O\n0.721820 0.855557 0.746017 O\n0.388027 0.813861 0.776445 O\n0.368809 0.930623 0.679121 O\n0.308555 0.600555 0.028583 O\n0.691445 0.399445 0.971417 O\n0.866022 0.938536 0.923755 O\n0.689688 0.569377 0.320879 O\n0.463418 0.017966 0.162335 O\n0.080360 0.887538 0.772112 O\n0.505293 0.874283 0.290569 O\n0.611582 0.686139 0.223555 O\n0.358460 0.138554 0.009935 O\n0.330086 0.934140 0.415016 O\n0.002421 0.476351 0.263284 O\n0.870833 0.121995 0.485077 O\n0.308248 0.612462 0.227888 O\n0.388418 0.313861 0.776445 O\n0.986087 0.667389 0.961024 O\n0.536582 0.982034 0.837665 O\n0.698918 0.517966 0.162335 O\n0.611973 0.186139 0.223555 O\n0.129167 0.878005 0.514923 O\n0.641540 0.861446 0.990065 O\n0.260863 0.976351 0.263284 O\n0.672667 0.767319 0.392935 O\n0.974938 0.167389 0.961024 O\n0.202342 0.236986 0.115454 O\n0.975803 0.644443 0.253983 O\n0.230921 0.766613 0.190026 O\n0.348525 0.361446 0.990065 O\n0.594794 0.858154 0.542003 O\n0.739137 0.023649 0.736716 O\n0.279732 0.732681 0.607065 O\n0.797658 0.763014 0.884546 O\n0.626844 0.318609 0.093578 O\n0.084929 0.434140 0.415016 O\n0.024197 0.355557 0.746017 O\n0.206456 0.053285 0.537007 O\n0.040895 0.733387 0.809974 O\n0.614244 0.621995 0.485077 O\n0.631191 0.069377 0.320879 O\n0.214724 0.625717 0.709431 O\n0.330551 0.553285 0.537007 O\n0.466734 0.818609 0.093578 O\n0.013913 0.332611 0.038976 O\n0.669914 0.065860 0.584984 O\n0.080915 0.036022 0.368893 O\n",
"nsites": 200,
"nelements": 5,
"elements": [
"Fe",
"Co",
"Ge",
"C",
"O"
],
"chemical_system": "C-Co-Fe-Ge-O",
"density": 2.140851731909462,
"density_atomic": 0.05963702932974677,
"volume": 3353.621101650692,
"volume_molar": 10.097989164923366,
"formula_full": "Fe8 Co16 Ge8 C84 O84",
"formula_reduced": "Fe2Co4Ge2(CO)21",
"formula_anonymous": "A2B2C4D21E21",
"energy": -1545.67310193,
"energy_per_atom": -7.728365509650001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1443.70910193,
"band_gap": 3.4105,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0199401,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:09.254000Z",
"spacegroup": 15
}
]
}