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{
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"results": [
{
"id": "mp-667288",
"created_at": "2022-09-04T14:46:10.253012Z",
"structure_string": "K16 P32 Pb8 O96\n1.0\n9.334539 0.000000 0.000000\n0.000000 15.655957 0.000000\n0.000000 0.000000 15.683224\nK P Pb O\n16 32 8 96\ndirect\n0.806297 0.694791 0.260547 K\n0.693703 0.694791 0.760547 K\n0.693703 0.194791 0.739453 K\n0.134260 0.100144 0.394391 K\n0.865740 0.899856 0.605609 K\n0.365740 0.600144 0.605609 K\n0.634260 0.399856 0.394391 K\n0.134260 0.600144 0.105609 K\n0.306297 0.305209 0.239453 K\n0.193703 0.805209 0.760547 K\n0.865740 0.399856 0.894391 K\n0.634260 0.899856 0.105609 K\n0.365740 0.100144 0.894391 K\n0.306297 0.805209 0.260547 K\n0.193703 0.305209 0.739453 K\n0.806297 0.194791 0.239453 K\n0.971003 0.162243 0.887249 P\n0.750390 0.099132 0.003921 P\n0.028997 0.337757 0.387249 P\n0.944553 0.947573 0.258650 P\n0.749610 0.099132 0.503921 P\n0.249610 0.900868 0.996079 P\n0.998514 0.670017 0.902043 P\n0.444553 0.552427 0.258650 P\n0.471003 0.337757 0.887249 P\n0.001486 0.829983 0.402043 P\n0.498514 0.329983 0.597957 P\n0.528997 0.662243 0.112751 P\n0.749610 0.599132 0.996079 P\n0.444553 0.052427 0.241350 P\n0.028997 0.837757 0.112751 P\n0.498514 0.829983 0.902043 P\n0.971003 0.662243 0.612751 P\n0.501486 0.670017 0.402043 P\n0.944553 0.447573 0.241350 P\n0.055447 0.052427 0.741350 P\n0.250390 0.400868 0.003921 P\n0.750390 0.599132 0.496079 P\n0.998514 0.170017 0.597957 P\n0.249610 0.400868 0.503921 P\n0.250390 0.900868 0.496079 P\n0.528997 0.162243 0.387249 P\n0.001486 0.329983 0.097957 P\n0.501486 0.170017 0.097957 P\n0.555447 0.947573 0.758650 P\n0.055447 0.552427 0.758650 P\n0.471003 0.837757 0.612751 P\n0.555447 0.447573 0.741350 P\n0.621295 0.898895 0.393909 Pb\n0.378705 0.601105 0.893909 Pb\n0.121295 0.601105 0.393909 Pb\n0.878705 0.398895 0.606091 Pb\n0.121295 0.101105 0.106091 Pb\n0.621295 0.398895 0.106091 Pb\n0.378705 0.101105 0.606091 Pb\n0.878705 0.898895 0.893909 Pb\n0.304048 0.099497 0.247783 O\n0.695952 0.900503 0.752217 O\n0.804048 0.400503 0.247783 O\n0.485955 0.253768 0.843285 O\n0.030224 0.414513 0.156148 O\n0.188779 0.339255 0.428447 O\n0.804048 0.900503 0.252217 O\n0.095243 0.354231 0.014877 O\n0.348692 0.174487 0.068201 O\n0.279376 0.988227 0.032087 O\n0.188779 0.839255 0.071553 O\n0.053299 0.414120 0.316246 O\n0.919142 0.368499 0.450876 O\n0.946701 0.085880 0.816246 O\n0.848692 0.325513 0.068201 O\n0.064697 0.254009 0.143489 O\n0.595243 0.145769 0.014877 O\n0.811221 0.660745 0.571553 O\n0.095243 0.854231 0.485123 O\n0.553299 0.085880 0.316246 O\n0.688779 0.660745 0.071553 O\n0.220624 0.988227 0.532087 O\n0.151308 0.174487 0.568201 O\n0.162216 0.392876 0.584034 O\n0.014045 0.253768 0.343285 O\n0.311221 0.839255 0.571553 O\n0.404757 0.854231 0.985123 O\n0.043995 0.957134 0.740267 O\n0.946701 0.585880 0.683754 O\n0.304048 0.599497 0.252217 O\n0.337784 0.392876 0.084034 O\n0.530224 0.085487 0.156148 O\n0.469776 0.414513 0.656148 O\n0.811221 0.160745 0.928447 O\n0.919142 0.868499 0.049124 O\n0.514045 0.746232 0.156715 O\n0.404757 0.354231 0.514877 O\n0.837784 0.607124 0.415966 O\n0.419142 0.131501 0.450876 O\n0.514045 0.246232 0.343285 O\n0.848692 0.825513 0.431799 O\n0.337784 0.892876 0.415966 O\n0.956005 0.542866 0.240267 O\n0.456005 0.957134 0.240267 O\n0.564697 0.745991 0.356511 O\n0.435303 0.254009 0.643489 O\n0.348692 0.674487 0.431799 O\n0.956005 0.042866 0.259733 O\n0.651308 0.325513 0.568201 O\n0.720624 0.511773 0.532087 O\n0.279376 0.488227 0.467913 O\n0.220624 0.488227 0.967913 O\n0.969776 0.585487 0.843852 O\n0.662216 0.607124 0.915966 O\n0.985955 0.746232 0.656715 O\n0.030224 0.914513 0.343852 O\n0.162216 0.892876 0.915966 O\n0.935303 0.245991 0.643489 O\n0.969776 0.085487 0.656148 O\n0.080858 0.631501 0.549124 O\n0.904757 0.645769 0.985123 O\n0.053299 0.914120 0.183754 O\n0.662216 0.107124 0.584034 O\n0.485955 0.753768 0.656715 O\n0.311221 0.339255 0.928447 O\n0.543995 0.542866 0.740267 O\n0.446701 0.914120 0.683754 O\n0.595243 0.645769 0.485123 O\n0.935303 0.745991 0.856511 O\n0.837784 0.107124 0.084034 O\n0.564697 0.245991 0.143489 O\n0.446701 0.414120 0.816246 O\n0.904757 0.145769 0.514877 O\n0.469776 0.914513 0.843852 O\n0.543995 0.042866 0.759733 O\n0.080858 0.131501 0.950876 O\n0.651308 0.825513 0.931799 O\n0.014045 0.753768 0.156715 O\n0.419142 0.631501 0.049124 O\n0.151308 0.674487 0.931799 O\n0.695952 0.400503 0.747783 O\n0.435303 0.754009 0.856511 O\n0.985955 0.246232 0.843285 O\n0.043995 0.457134 0.759733 O\n0.553299 0.585880 0.183754 O\n0.779376 0.011773 0.467913 O\n0.580858 0.368499 0.950876 O\n0.064697 0.754009 0.356511 O\n0.195952 0.099497 0.747783 O\n0.580858 0.868499 0.549124 O\n0.456005 0.457134 0.259733 O\n0.779376 0.511773 0.032087 O\n0.688779 0.160745 0.428447 O\n0.195952 0.599497 0.752217 O\n0.530224 0.585487 0.343852 O\n0.720624 0.011773 0.967913 O\n",
"nsites": 152,
"nelements": 4,
"elements": [
"K",
"P",
"Pb",
"O"
],
"chemical_system": "K-O-P-Pb",
"density": 3.4850676740532847,
"density_atomic": 0.06631866085983039,
"volume": 2291.9642530367696,
"volume_molar": 9.080612729391898,
"formula_full": "K16 P32 Pb8 O96",
"formula_reduced": "K2P4PbO12",
"formula_anonymous": "AB2C4D12",
"energy": -1090.1138403,
"energy_per_atom": -7.171801580921053,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -1024.1618403,
"band_gap": 5.0568,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.539194,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:23.934000Z",
"spacegroup": 61
},
{
"id": "mp-680291",
"created_at": "2022-09-04T14:40:33.078823Z",
"structure_string": "Ba60 Fe28 S100\n1.0\n9.616609 0.000000 0.000000\n0.000000 12.757111 0.000000\n0.000000 0.000000 42.303239\nBa Fe S\n60 28 100\ndirect\n0.250000 0.514784 0.586621 Ba\n0.750000 0.080338 0.314225 Ba\n0.015381 0.778037 0.784825 Ba\n0.250000 0.956199 0.476161 Ba\n0.974472 0.158558 0.014842 Ba\n0.515381 0.278037 0.715175 Ba\n0.530143 0.394079 0.315403 Ba\n0.530143 0.105921 0.815403 Ba\n0.987127 0.656518 0.891286 Ba\n0.015381 0.721963 0.284825 Ba\n0.496470 0.296629 0.906315 Ba\n0.469857 0.894079 0.184597 Ba\n0.030143 0.605921 0.684597 Ba\n0.484619 0.721963 0.284825 Ba\n0.750000 0.498832 0.225316 Ba\n0.512873 0.843482 0.391286 Ba\n0.987127 0.843482 0.391286 Ba\n0.525528 0.341442 0.514842 Ba\n0.503530 0.703371 0.093685 Ba\n0.750000 0.043801 0.523839 Ba\n0.003530 0.296629 0.906315 Ba\n0.012873 0.343482 0.108714 Ba\n0.250000 0.919662 0.685775 Ba\n0.996470 0.703371 0.093685 Ba\n0.750000 0.485216 0.413379 Ba\n0.750000 0.001168 0.725316 Ba\n0.487127 0.156518 0.608714 Ba\n0.250000 0.501168 0.774684 Ba\n0.525528 0.158558 0.014842 Ba\n0.515381 0.221963 0.215175 Ba\n0.025528 0.841442 0.985158 Ba\n0.025528 0.658558 0.485158 Ba\n0.969857 0.394079 0.315403 Ba\n0.474472 0.841442 0.985158 Ba\n0.512873 0.656518 0.891286 Ba\n0.750000 0.456199 0.023839 Ba\n0.030143 0.894079 0.184597 Ba\n0.250000 0.998832 0.274684 Ba\n0.250000 0.558109 0.387788 Ba\n0.750000 0.014784 0.913379 Ba\n0.484619 0.778037 0.784825 Ba\n0.750000 0.058109 0.112212 Ba\n0.469857 0.605921 0.684597 Ba\n0.487127 0.343482 0.108714 Ba\n0.250000 0.543801 0.976161 Ba\n0.984619 0.278037 0.715175 Ba\n0.974472 0.341442 0.514842 Ba\n0.503530 0.796629 0.593685 Ba\n0.996470 0.796629 0.593685 Ba\n0.984619 0.221963 0.215175 Ba\n0.250000 0.580338 0.185775 Ba\n0.003530 0.203371 0.406315 Ba\n0.250000 0.985216 0.086621 Ba\n0.750000 0.441891 0.612212 Ba\n0.474472 0.658558 0.485158 Ba\n0.250000 0.941891 0.887788 Ba\n0.750000 0.419662 0.814225 Ba\n0.012873 0.156518 0.608714 Ba\n0.969857 0.105921 0.815403 Ba\n0.496470 0.203371 0.406315 Ba\n0.250000 0.538326 0.056689 Fe\n0.750000 0.840942 0.469710 Fe\n0.750000 0.654302 0.341226 Fe\n0.750000 0.461674 0.943311 Fe\n0.750000 0.038326 0.443311 Fe\n0.250000 0.340942 0.030290 Fe\n0.750000 0.945481 0.233994 Fe\n0.250000 0.489292 0.854790 Fe\n0.250000 0.445481 0.266006 Fe\n0.750000 0.795603 0.670370 Fe\n0.250000 0.345698 0.658774 Fe\n0.750000 0.898525 0.036346 Fe\n0.250000 0.010708 0.354790 Fe\n0.750000 0.989292 0.645210 Fe\n0.750000 0.845698 0.841226 Fe\n0.250000 0.204397 0.329630 Fe\n0.250000 0.295603 0.829630 Fe\n0.750000 0.601475 0.536346 Fe\n0.750000 0.704397 0.170370 Fe\n0.250000 0.054519 0.766006 Fe\n0.750000 0.659058 0.969710 Fe\n0.750000 0.554519 0.733994 Fe\n0.250000 0.398525 0.463654 Fe\n0.250000 0.154302 0.158774 Fe\n0.250000 0.101475 0.963654 Fe\n0.250000 0.159058 0.530290 Fe\n0.250000 0.961674 0.556689 Fe\n0.750000 0.510708 0.145210 Fe\n0.250000 0.068962 0.205717 S\n0.750000 0.157026 0.663494 S\n0.063450 0.446260 0.037697 S\n0.448724 0.435559 0.439142 S\n0.250000 0.026595 0.406573 S\n0.750000 0.825373 0.331874 S\n0.750000 0.451054 0.692145 S\n0.444282 0.024618 0.740087 S\n0.051276 0.435559 0.439142 S\n0.936550 0.553740 0.962303 S\n0.250000 0.842974 0.336506 S\n0.049629 0.394159 0.636071 S\n0.750000 0.824463 0.133708 S\n0.250000 0.175537 0.866292 S\n0.750000 0.993742 0.991820 S\n0.563450 0.946260 0.462303 S\n0.750000 0.674627 0.831874 S\n0.250000 0.697231 0.636111 S\n0.250000 0.548946 0.307855 S\n0.250000 0.794627 0.536981 S\n0.250000 0.779799 0.234003 S\n0.750000 0.197231 0.863889 S\n0.750000 0.526595 0.093427 S\n0.750000 0.973405 0.593427 S\n0.750000 0.294627 0.963019 S\n0.750000 0.779921 0.933537 S\n0.051276 0.064441 0.939142 S\n0.551276 0.564441 0.560858 S\n0.250000 0.529280 0.108422 S\n0.250000 0.756316 0.936458 S\n0.937756 0.900075 0.664247 S\n0.062244 0.099925 0.335753 S\n0.750000 0.568962 0.294283 S\n0.750000 0.029280 0.391578 S\n0.250000 0.705373 0.036981 S\n0.448724 0.064441 0.939142 S\n0.436550 0.446260 0.037697 S\n0.444282 0.475382 0.240087 S\n0.750000 0.675537 0.633708 S\n0.437756 0.099925 0.335753 S\n0.450371 0.105841 0.136071 S\n0.944282 0.975382 0.259913 S\n0.250000 0.324463 0.366292 S\n0.750000 0.048946 0.192145 S\n0.250000 0.473405 0.906573 S\n0.250000 0.279726 0.977788 S\n0.250000 0.657026 0.836506 S\n0.562244 0.900075 0.664247 S\n0.250000 0.951054 0.807855 S\n0.948724 0.564441 0.560858 S\n0.562244 0.599925 0.164247 S\n0.250000 0.720201 0.734003 S\n0.750000 0.220201 0.765997 S\n0.750000 0.931038 0.794283 S\n0.750000 0.735476 0.722056 S\n0.750000 0.302769 0.363889 S\n0.250000 0.006258 0.008180 S\n0.750000 0.256316 0.563542 S\n0.063450 0.053740 0.537697 S\n0.555718 0.975382 0.259913 S\n0.049629 0.105841 0.136071 S\n0.450371 0.394159 0.636071 S\n0.750000 0.720079 0.433537 S\n0.250000 0.325373 0.168126 S\n0.250000 0.431038 0.705717 S\n0.750000 0.506258 0.491820 S\n0.936550 0.946260 0.462303 S\n0.055718 0.475382 0.240087 S\n0.950371 0.605841 0.363929 S\n0.563450 0.553740 0.962303 S\n0.062244 0.400075 0.835753 S\n0.549629 0.605841 0.363929 S\n0.750000 0.779726 0.522212 S\n0.250000 0.220079 0.066463 S\n0.750000 0.764524 0.222056 S\n0.250000 0.174627 0.668126 S\n0.250000 0.493742 0.508180 S\n0.551276 0.935559 0.060858 S\n0.436550 0.053740 0.537697 S\n0.937756 0.599925 0.164247 S\n0.549629 0.894159 0.863929 S\n0.055718 0.024618 0.740087 S\n0.437756 0.400075 0.835753 S\n0.750000 0.279799 0.265997 S\n0.250000 0.235476 0.777944 S\n0.250000 0.970720 0.608422 S\n0.250000 0.743684 0.436458 S\n0.750000 0.205373 0.463019 S\n0.944282 0.524618 0.759913 S\n0.950371 0.894159 0.863929 S\n0.250000 0.220274 0.477788 S\n0.250000 0.802769 0.136111 S\n0.250000 0.264524 0.277944 S\n0.555718 0.524618 0.759913 S\n0.750000 0.720274 0.022212 S\n0.948724 0.935559 0.060858 S\n0.250000 0.279921 0.566463 S\n0.750000 0.342974 0.163494 S\n0.750000 0.243684 0.063542 S\n0.750000 0.470720 0.891578 S\n",
"nsites": 188,
"nelements": 3,
"elements": [
"Ba",
"Fe",
"S"
],
"chemical_system": "Ba-Fe-S",
"density": 4.162661882660914,
"density_atomic": 0.03622512856357851,
"volume": 5189.767640714988,
"volume_molar": 16.624208108552534,
"formula_full": "Ba60 Fe28 S100",
"formula_reduced": "Ba15Fe7S25",
"formula_anonymous": "A7B15C25",
"energy": -1090.13188289,
"energy_per_atom": -5.7985738451595745,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -1039.83188289,
"band_gap": 0.0364999999999997,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 126.4584937,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:56.672000Z",
"spacegroup": 62
},
{
"id": "mp-863290",
"created_at": "2022-09-04T14:47:22.776920Z",
"structure_string": "Rb20 Fe12 S24 O120\n1.0\n14.640128 0.000000 -0.727763\n0.000000 16.323667 0.000000\n-0.188938 0.000000 12.818059\nRb Fe S O\n20 12 24 120\ndirect\n0.475779 0.747653 0.742517 Rb\n0.975779 0.752347 0.242517 Rb\n0.524221 0.252347 0.257483 Rb\n0.024221 0.247653 0.757483 Rb\n0.691849 0.903791 0.923781 Rb\n0.191849 0.596209 0.423781 Rb\n0.308151 0.096209 0.076219 Rb\n0.808151 0.403791 0.576219 Rb\n0.687509 0.606643 0.936961 Rb\n0.187509 0.893357 0.436961 Rb\n0.312491 0.393357 0.063039 Rb\n0.812491 0.106643 0.563039 Rb\n0.628059 0.569175 0.338876 Rb\n0.128059 0.930825 0.838876 Rb\n0.371941 0.430825 0.661124 Rb\n0.871941 0.069175 0.161124 Rb\n0.628416 0.935426 0.341554 Rb\n0.128416 0.564574 0.841554 Rb\n0.371584 0.064574 0.658446 Rb\n0.871584 0.435426 0.158446 Rb\n0.273245 0.750124 0.984649 Fe\n0.773245 0.749876 0.484649 Fe\n0.726755 0.249876 0.015351 Fe\n0.226755 0.250124 0.515351 Fe\n0.403053 0.857595 0.166496 Fe\n0.903053 0.642405 0.666496 Fe\n0.596947 0.142405 0.833504 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O\n0.938626 0.814839 0.820968 O\n0.561374 0.314839 0.679032 O\n0.061374 0.185161 0.179032 O\n0.492627 0.792683 0.441414 O\n0.992627 0.707317 0.941414 O\n0.507373 0.207317 0.558586 O\n0.007373 0.292683 0.058586 O\n0.338808 0.733792 0.454331 O\n0.838808 0.766208 0.954331 O\n0.661192 0.266208 0.545669 O\n0.161192 0.233792 0.045669 O\n0.536319 0.815763 0.179616 O\n0.036319 0.684237 0.679616 O\n0.463681 0.184237 0.820384 O\n0.963681 0.315763 0.320384 O\n0.541101 0.669304 0.138456 O\n0.041101 0.830696 0.638456 O\n0.458899 0.330696 0.861544 O\n0.958899 0.169304 0.361544 O\n0.681456 0.749181 0.158120 O\n0.181456 0.750819 0.658120 O\n0.318544 0.250819 0.841880 O\n0.818544 0.249181 0.341880 O\n0.575441 0.768801 0.005374 O\n0.075441 0.731199 0.505374 O\n0.424559 0.231199 0.994626 O\n0.924559 0.268801 0.494626 O\n0.278681 0.615994 0.207575 O\n0.778681 0.884006 0.707575 O\n0.721319 0.384006 0.792425 O\n0.221319 0.115994 0.292425 O\n0.200798 0.656150 0.039628 O\n0.700798 0.843850 0.539628 O\n0.799202 0.343850 0.960372 O\n0.299202 0.156150 0.460372 O\n0.177833 0.521276 0.105397 O\n0.677833 0.978724 0.605397 O\n0.822167 0.478724 0.894603 O\n0.322167 0.021276 0.394603 O\n0.117559 0.639177 0.197697 O\n0.617559 0.860823 0.697697 O\n0.882441 0.360823 0.802303 O\n0.382441 0.139177 0.302303 O\n0.387914 0.575478 0.038341 O\n0.887914 0.924522 0.538341 O\n0.612086 0.424522 0.961659 O\n0.112086 0.075478 0.461659 O\n0.344746 0.670431 0.896210 O\n0.844746 0.829569 0.396210 O\n0.655254 0.329569 0.103790 O\n0.155254 0.170431 0.603790 O\n0.333926 0.523208 0.869397 O\n0.833926 0.976792 0.369397 O\n0.666074 0.476792 0.130603 O\n0.166074 0.023208 0.630603 O\n0.482880 0.592722 0.888394 O\n0.982880 0.907278 0.388394 O\n0.517120 0.407278 0.111606 O\n0.017120 0.092722 0.611606 O\n0.363206 0.754459 0.106100 O\n0.863206 0.745541 0.606100 O\n0.636794 0.245541 0.893900 O\n0.136794 0.254459 0.393900 O\n0.179072 0.745448 0.864076 O\n0.679072 0.754552 0.364076 O\n0.820928 0.254552 0.135924 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"elements": [
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"updated_at": "2021-11-28T01:38:03.206000Z",
"spacegroup": 14
},
{
"id": "mp-1099722",
"created_at": "2022-09-04T14:41:32.782395Z",
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],
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"formula_full": "K16 Na16 Mo8 W24 O80",
"formula_reduced": "K2Na2MoW3O10",
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"energy": -1092.00991413,
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"updated_at": "2021-11-28T01:35:26.618000Z",
"spacegroup": 1
},
{
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"created_at": "2022-09-04T14:40:43.968433Z",
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},
{
"id": "mp-680210",
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{
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"elements": [
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"structure_string": "Rb16 Ta16 Si16 O88\n1.0\n7.387730 0.000000 0.000000\n0.000000 7.387730 0.000000\n0.000000 0.000000 39.693103\nRb Ta Si O\n16 16 16 88\ndirect\n0.030145 0.030145 0.375000 Rb\n0.969855 0.969855 0.875000 Rb\n0.969855 0.030145 0.625000 Rb\n0.030145 0.969855 0.125000 Rb\n0.014360 0.473729 0.074094 Rb\n0.985640 0.526271 0.574094 Rb\n0.526271 0.014360 0.324094 Rb\n0.985640 0.473729 0.925906 Rb\n0.473729 0.985640 0.824094 Rb\n0.014360 0.526271 0.425906 Rb\n0.473729 0.014360 0.675906 Rb\n0.526271 0.985640 0.175906 Rb\n0.500000 0.383929 0.000000 Rb\n0.500000 0.616071 0.500000 Rb\n0.616071 0.500000 0.250000 Rb\n0.383929 0.500000 0.750000 Rb\n0.266603 0.497681 0.160235 Ta\n0.733397 0.502319 0.660235 Ta\n0.502319 0.266603 0.410235 Ta\n0.733397 0.497681 0.839765 Ta\n0.497681 0.733397 0.910235 Ta\n0.266603 0.502319 0.339765 Ta\n0.497681 0.266603 0.589765 Ta\n0.502319 0.733397 0.089765 Ta\n0.502745 0.239223 0.092914 Ta\n0.497255 0.760777 0.592914 Ta\n0.760777 0.502745 0.342914 Ta\n0.497255 0.239223 0.907086 Ta\n0.239223 0.497255 0.842914 Ta\n0.502745 0.760777 0.407086 Ta\n0.239223 0.502745 0.657086 Ta\n0.760777 0.497255 0.157086 Ta\n0.005679 0.221053 0.209703 Si\n0.994321 0.778947 0.709703 Si\n0.778947 0.005679 0.459703 Si\n0.994321 0.221053 0.790297 Si\n0.221053 0.994321 0.959703 Si\n0.005679 0.778947 0.290297 Si\n0.221053 0.005679 0.540297 Si\n0.778947 0.994321 0.040297 Si\n0.005691 0.216421 0.291447 Si\n0.994309 0.783579 0.791447 Si\n0.783579 0.005691 0.541447 Si\n0.994309 0.216421 0.708553 Si\n0.216421 0.994309 0.041447 Si\n0.005691 0.783579 0.208553 Si\n0.216421 0.005691 0.458553 Si\n0.783579 0.994309 0.958553 Si\n0.299382 0.176721 0.058686 O\n0.700618 0.823279 0.558686 O\n0.823279 0.299382 0.308686 O\n0.700618 0.176721 0.941314 O\n0.176721 0.700618 0.808686 O\n0.299382 0.823279 0.441314 O\n0.176721 0.299382 0.691314 O\n0.823279 0.700618 0.191314 O\n0.322376 0.304597 0.127041 O\n0.677624 0.695403 0.627041 O\n0.695403 0.322376 0.377041 O\n0.677624 0.304597 0.872959 O\n0.304597 0.677624 0.877041 O\n0.322376 0.695403 0.372959 O\n0.304597 0.322376 0.622959 O\n0.695403 0.677624 0.122959 O\n0.008182 0.003016 0.200612 O\n0.991818 0.996984 0.700612 O\n0.996984 0.008182 0.450612 O\n0.991818 0.003016 0.799388 O\n0.003016 0.991818 0.950612 O\n0.008182 0.996984 0.299388 O\n0.003016 0.008182 0.549388 O\n0.996984 0.991818 0.049388 O\n0.246730 0.005905 0.000709 O\n0.753270 0.994095 0.500709 O\n0.994095 0.246730 0.250709 O\n0.753270 0.005905 0.999291 O\n0.005905 0.753270 0.750709 O\n0.246730 0.994095 0.499291 O\n0.005905 0.246730 0.749291 O\n0.994095 0.753270 0.249291 O\n0.693521 0.177491 0.056709 O\n0.306479 0.822509 0.556709 O\n0.822509 0.693521 0.306709 O\n0.306479 0.177491 0.943291 O\n0.177491 0.306479 0.806709 O\n0.693521 0.822509 0.443291 O\n0.177491 0.693521 0.693291 O\n0.822509 0.306479 0.193291 O\n0.695081 0.695081 0.375000 O\n0.304919 0.304919 0.875000 O\n0.304919 0.695081 0.625000 O\n0.695081 0.304919 0.125000 O\n0.497788 0.487090 0.072762 O\n0.502212 0.512910 0.572762 O\n0.512910 0.497788 0.322762 O\n0.502212 0.487090 0.927238 O\n0.487090 0.502212 0.822762 O\n0.497788 0.512910 0.427238 O\n0.487090 0.497788 0.677238 O\n0.512910 0.502212 0.177238 O\n0.321755 0.321755 0.375000 O\n0.678245 0.678245 0.875000 O\n0.678245 0.321755 0.625000 O\n0.321755 0.678245 0.125000 O\n0.397279 0.083779 0.248678 O\n0.602721 0.916221 0.748678 O\n0.916221 0.397279 0.498678 O\n0.602721 0.083779 0.751322 O\n0.083779 0.602721 0.998678 O\n0.397279 0.916221 0.251322 O\n0.083779 0.397279 0.501322 O\n0.916221 0.602721 0.001322 O\n0.190804 0.309013 0.194721 O\n0.809196 0.690987 0.694721 O\n0.690987 0.190804 0.444721 O\n0.809196 0.309013 0.805279 O\n0.309013 0.809196 0.944721 O\n0.190804 0.690987 0.305279 O\n0.309013 0.190804 0.555279 O\n0.690987 0.809196 0.055279 O\n0.011458 0.496433 0.143537 O\n0.988542 0.503567 0.643537 O\n0.503567 0.011458 0.393537 O\n0.988542 0.496433 0.856463 O\n0.496433 0.988542 0.893537 O\n0.011458 0.503567 0.356463 O\n0.496433 0.011458 0.606463 O\n0.503567 0.988542 0.106463 O\n0.190633 0.299760 0.307564 O\n0.809367 0.700240 0.807564 O\n0.700240 0.190633 0.557564 O\n0.809367 0.299760 0.692436 O\n0.299760 0.809367 0.057564 O\n0.190633 0.700240 0.192436 O\n0.299760 0.190633 0.442436 O\n0.700240 0.809367 0.942436 O\n",
"nsites": 136,
"nelements": 4,
"elements": [
"Rb",
"Ta",
"Si",
"O"
],
"chemical_system": "O-Rb-Si-Ta",
"density": 4.690952460470601,
"density_atomic": 0.06277718355303573,
"volume": 2166.392187459379,
"volume_molar": 9.592881392826975,
"formula_full": "Rb16 Ta16 Si16 O88",
"formula_reduced": "Rb2Ta2Si2O11",
"formula_anonymous": "A2B2C2D11",
"energy": -1093.3574477899997,
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"formation_energy": null,
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"energy_uncorrected": -1079.18944779,
"band_gap": 0.5166999999999999,
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"is_magnetic": true,
"total_magnetization": 8.0416156,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:53.290000Z",
"spacegroup": 91
},
{
"id": "mp-1245175",
"created_at": "2022-09-04T14:42:58.898384Z",
"structure_string": "Ta50 N50\n1.0\n11.088025 0.239842 -0.179627\n0.243896 10.629376 -0.037059\n-0.167061 -0.048567 10.971878\nTa N\n50 50\ndirect\n0.803745 0.589122 0.168481 Ta\n0.191699 0.795876 0.193807 Ta\n0.498685 0.586339 0.278252 Ta\n0.904905 0.837747 0.076479 Ta\n0.146452 0.836244 0.903271 Ta\n0.054639 0.559976 0.088418 Ta\n0.262756 0.951317 0.437960 Ta\n0.259706 0.046286 0.162035 Ta\n0.705813 0.146205 0.595627 Ta\n0.780864 0.983109 0.307475 Ta\n0.862313 0.093378 0.823138 Ta\n0.897393 0.926978 0.537102 Ta\n0.952948 0.535835 0.541688 Ta\n0.324484 0.689816 0.788615 Ta\n0.824791 0.380774 0.981172 Ta\n0.402485 0.260467 0.360229 Ta\n0.698254 0.354050 0.286966 Ta\n0.630625 0.873556 0.953378 Ta\n0.385856 0.214378 0.658803 Ta\n0.101723 0.275833 0.867732 Ta\n0.541771 0.946580 0.424239 Ta\n0.232645 0.338387 0.089825 Ta\n0.352302 0.922755 0.692655 Ta\n0.406771 0.743823 0.034693 Ta\n0.091600 0.019675 0.681272 Ta\n0.020618 0.175021 0.107105 Ta\n0.041861 0.013510 0.307114 Ta\n0.240739 0.577815 0.329953 Ta\n0.369438 0.484388 0.571233 Ta\n0.629233 0.810367 0.207076 Ta\n0.992322 0.410368 0.301523 Ta\n0.834463 0.565863 0.790553 Ta\n0.613993 0.894697 0.689789 Ta\n0.693623 0.671760 0.464274 Ta\n0.481510 0.208259 0.092595 Ta\n0.678612 0.424291 0.580509 Ta\n0.600092 0.179702 0.830183 Ta\n0.965389 0.704291 0.342824 Ta\n0.878222 0.833062 0.798441 Ta\n0.570457 0.633915 0.780620 Ta\n0.325506 0.425725 0.845557 Ta\n0.932208 0.304088 0.669160 Ta\n0.741858 0.100888 0.066726 Ta\n0.561583 0.457842 0.999209 Ta\n0.084768 0.528914 0.772767 Ta\n0.453695 0.740293 0.539551 Ta\n0.876179 0.207515 0.420753 Ta\n0.172377 0.697857 0.565597 Ta\n0.142046 0.204933 0.491854 Ta\n0.338778 0.086763 0.909449 Ta\n0.981173 0.745659 0.528048 N\n0.558463 0.277173 0.649288 N\n0.947979 0.404884 0.830011 N\n0.906587 0.019505 0.155429 N\n0.805231 0.952269 0.944965 N\n0.999661 0.347820 0.491117 N\n0.218376 0.768010 0.394401 N\n0.396158 0.468142 0.377134 N\n0.439436 0.584217 0.911153 N\n0.013551 0.967407 0.841313 N\n0.713989 0.752870 0.802795 N\n0.259058 0.073584 0.598798 N\n0.684537 0.492432 0.870580 N\n0.764030 0.248446 0.755121 N\n0.623955 0.510919 0.163983 N\n0.649688 0.504713 0.402635 N\n0.027152 0.212101 0.299426 N\n0.283032 0.897977 0.033028 N\n0.242459 0.540630 0.686925 N\n0.291989 0.310944 0.516977 N\n0.318234 0.215800 0.211769 N\n0.781343 0.746444 0.317674 N\n0.080622 0.741102 0.041763 N\n0.886060 0.558823 0.005786 N\n0.277953 0.236499 0.805730 N\n0.539121 0.558428 0.605669 N\n0.050921 0.356161 0.038648 N\n0.562558 0.054911 0.989683 N\n0.186014 0.831033 0.713803 N\n0.178070 0.147483 0.009998 N\n0.700169 0.275015 0.462435 N\n0.439541 0.098845 0.445137 N\n0.990078 0.686761 0.804428 N\n0.841095 0.390340 0.177776 N\n0.159047 0.447607 0.225608 N\n0.900220 0.111761 0.609720 N\n0.476551 0.055338 0.748639 N\n0.398534 0.369830 0.021531 N\n0.527678 0.756843 0.360058 N\n0.650014 0.275718 0.008526 N\n0.014699 0.838218 0.239731 N\n0.742190 0.752290 0.073162 N\n0.541188 0.274363 0.254305 N\n0.884153 0.192755 0.979162 N\n0.782687 0.596663 0.608148 N\n0.755572 0.162318 0.263186 N\n0.706162 0.967445 0.508750 N\n0.339085 0.660493 0.188860 N\n0.480865 0.814640 0.837540 N\n0.077560 0.002534 0.490477 N\n",
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"elements": [
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"N"
],
"chemical_system": "N-Ta",
"density": 12.526735267480136,
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"volume": 1292.1550962404751,
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"formula_full": "Ta50 N50",
"formula_reduced": "TaN",
"formula_anonymous": "AB",
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"updated_at": "2021-11-28T01:36:01.807000Z",
"spacegroup": 1
}
]
}