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{
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"results": [
{
"id": "mp-1246865",
"created_at": "2022-09-04T14:45:16.257283Z",
"structure_string": "Sn2 Pb4 N4\n1.0\n2.481835 -5.189001 0.000000\n3.910088 5.058163 0.000000\n0.000000 0.000000 7.762391\nSn Pb N\n2 4 4\ndirect\n0.250000 0.500000 0.296084 Sn\n0.750000 0.500000 0.703916 Sn\n0.403961 0.807921 0.829827 Pb\n0.596039 0.192079 0.170173 Pb\n0.096039 0.192079 0.829827 Pb\n0.903961 0.807921 0.170173 Pb\n0.394396 0.788790 0.125362 N\n0.605604 0.211210 0.874638 N\n0.105604 0.211210 0.125362 N\n0.894396 0.788790 0.874638 N\n",
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"Pb",
"N"
],
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"density": 7.309698238607708,
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"volume": 254.94002528369595,
"volume_molar": 15.35284717616376,
"formula_full": "Sn2 Pb4 N4",
"formula_reduced": "Sn(PbN)2",
"formula_anonymous": "AB2C2",
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"spacegroup": 67
},
{
"id": "mp-571224",
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"structure_string": "Nb5 Sb4\n1.0\n-5.218712 5.218712 1.696765\n5.218712 -5.218712 1.696765\n5.218712 5.218712 -1.696765\nNb Sb\n5 4\ndirect\n0.953811 0.655647 0.609458 Nb\n0.344353 0.953811 0.298163 Nb\n0.000000 0.000000 0.000000 Nb\n0.046189 0.344353 0.390542 Nb\n0.655647 0.046189 0.701837 Nb\n0.635320 0.322201 0.957520 Sb\n0.677799 0.635320 0.313119 Sb\n0.364680 0.677799 0.042480 Sb\n0.322201 0.364680 0.686881 Sb\n",
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],
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"formula_full": "Nb5 Sb4",
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"spacegroup": 87
},
{
"id": "mp-620058",
"created_at": "2022-09-04T14:45:16.222846Z",
"structure_string": "Pb12 N72\n1.0\n6.696317 0.000000 0.000000\n0.000000 11.818231 0.000000\n0.000000 0.000000 16.386867\nPb N\n12 72\ndirect\n0.149846 0.623779 0.906427 Pb\n0.163939 0.627036 0.583635 Pb\n0.663939 0.872964 0.583635 Pb\n0.940778 0.131263 0.741558 Pb\n0.836061 0.372964 0.083635 Pb\n0.649846 0.876221 0.906427 Pb\n0.336061 0.127036 0.083635 Pb\n0.440778 0.368737 0.741558 Pb\n0.350154 0.123779 0.406427 Pb\n0.559222 0.631263 0.241558 Pb\n0.850154 0.376221 0.406427 Pb\n0.059222 0.868737 0.241558 Pb\n0.651258 0.227821 0.321869 N\n0.210330 0.502710 0.443804 N\n0.634504 0.219812 0.854159 N\n0.994411 0.997279 0.864062 N\n0.111479 0.263278 0.562099 N\n0.172730 0.588255 0.241607 N\n0.710330 0.997290 0.443804 N\n0.581774 0.263575 0.492752 N\n0.171012 0.994698 0.582941 N\n0.824572 0.502194 0.547013 N\n0.828988 0.005302 0.082941 N\n0.105524 0.263442 0.923964 N\n0.894476 0.736558 0.423964 N\n0.155280 0.274831 0.249413 N\n0.827270 0.411745 0.741607 N\n0.863565 0.710585 0.130537 N\n0.289670 0.002710 0.943804 N\n0.175428 0.497806 0.047013 N\n0.081774 0.236425 0.492752 N\n0.656939 0.219974 0.177455 N\n0.672730 0.911745 0.241607 N\n0.151258 0.272179 0.321869 N\n0.481988 0.491798 0.119231 N\n0.348742 0.772179 0.821869 N\n0.843061 0.719974 0.677455 N\n0.134504 0.280188 0.854159 N\n0.789670 0.497290 0.943804 N\n0.324572 0.997806 0.547013 N\n0.005589 0.002721 0.364062 N\n0.655280 0.225169 0.249413 N\n0.671012 0.505302 0.582941 N\n0.363565 0.789415 0.130537 N\n0.869111 0.485198 0.243226 N\n0.857747 0.999494 0.404254 N\n0.369111 0.014802 0.243226 N\n0.130889 0.514802 0.743226 N\n0.475547 0.036340 0.742343 N\n0.024453 0.536340 0.242343 N\n0.505589 0.497279 0.364062 N\n0.865496 0.719812 0.354159 N\n0.975547 0.463660 0.742343 N\n0.611479 0.236722 0.562099 N\n0.136435 0.289415 0.630537 N\n0.642253 0.499494 0.904254 N\n0.328988 0.494698 0.082941 N\n0.844720 0.725169 0.749413 N\n0.636435 0.210585 0.630537 N\n0.074866 0.245325 0.994649 N\n0.925134 0.754675 0.494649 N\n0.343061 0.780026 0.677455 N\n0.518012 0.508202 0.619231 N\n0.425134 0.745325 0.494649 N\n0.848742 0.727821 0.821869 N\n0.394476 0.763442 0.423964 N\n0.142253 0.000506 0.904254 N\n0.357747 0.500506 0.404254 N\n0.981988 0.008202 0.119231 N\n0.418226 0.736425 0.992752 N\n0.630889 0.985198 0.743226 N\n0.524453 0.963660 0.242343 N\n0.574866 0.254675 0.994649 N\n0.918226 0.763575 0.992752 N\n0.365496 0.780188 0.354159 N\n0.327270 0.088255 0.741607 N\n0.675428 0.002194 0.047013 N\n0.494411 0.502721 0.864062 N\n0.388521 0.763278 0.062099 N\n0.888521 0.736722 0.062099 N\n0.344720 0.774831 0.749413 N\n0.605524 0.236558 0.923964 N\n0.156939 0.280026 0.177455 N\n0.018012 0.991798 0.619231 N\n",
"nsites": 84,
"nelements": 2,
"elements": [
"Pb",
"N"
],
"chemical_system": "N-Pb",
"density": 4.475043446117719,
"density_atomic": 0.06477312913624098,
"volume": 1296.8340594340912,
"volume_molar": 9.297282438421789,
"formula_full": "Pb12 N72",
"formula_reduced": "PbN6",
"formula_anonymous": "AB6",
"energy": -635.57085292,
"energy_per_atom": -7.566319677619047,
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"band_gap": 2.1953000000000005,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:36:59.363000Z",
"spacegroup": 33
},
{
"id": "mp-758301",
"created_at": "2022-09-04T14:45:16.224358Z",
"structure_string": "La16 Mn15 O48\n1.0\n5.535847 0.000000 0.000000\n2.514814 12.163570 0.000000\n2.676404 0.621321 14.568546\nLa Mn O\n16 15 48\ndirect\n0.402456 0.142533 0.029770 La\n0.846605 0.089345 0.206459 La\n0.280790 0.031483 0.405299 La\n0.656911 0.404641 0.280987 La\n0.219536 0.467788 0.093150 La\n0.963533 0.208153 0.854164 La\n0.529367 0.281964 0.657952 La\n0.906922 0.656319 0.531337 La\n0.036467 0.791847 0.145836 La\n0.470633 0.718036 0.342048 La\n0.093078 0.343681 0.468663 La\n0.780464 0.532212 0.906850 La\n0.343089 0.595359 0.719013 La\n0.719210 0.968517 0.594701 La\n0.597544 0.857467 0.970230 La\n0.153395 0.910655 0.793541 La\n0.811664 0.312862 0.062520 Mn\n0.688749 0.186537 0.436413 Mn\n0.249846 0.249770 0.249618 Mn\n0.623985 0.625236 0.124858 Mn\n0.563418 0.063077 0.810676 Mn\n0.937850 0.436126 0.688716 Mn\n0.436582 0.936923 0.189324 Mn\n0.126148 0.123758 0.625251 Mn\n0.873852 0.876242 0.374749 Mn\n0.500000 0.500000 0.500000 Mn\n0.062150 0.563874 0.311284 Mn\n0.311251 0.813463 0.563587 Mn\n0.376015 0.374764 0.875142 Mn\n0.750154 0.750230 0.750382 Mn\n0.188336 0.687138 0.937480 Mn\n0.900647 0.173373 0.013229 O\n0.790707 0.039528 0.378466 O\n0.571584 0.258429 0.165434 O\n0.948039 0.628893 0.038683 O\n0.713716 0.457168 0.119504 O\n0.927742 0.245917 0.336979 O\n0.335247 0.085356 0.244893 O\n0.955446 0.138914 0.513586 O\n0.454992 0.635416 0.015728 O\n0.083784 0.262851 0.139069 O\n0.416715 0.236467 0.361355 O\n0.790349 0.607703 0.235671 O\n0.449010 0.130657 0.538701 O\n0.823376 0.506265 0.414699 O\n0.538190 0.790206 0.132584 O\n0.165512 0.414093 0.256141 O\n0.958488 0.711338 0.369949 O\n0.793197 0.118738 0.708385 O\n0.584753 0.335675 0.494797 O\n0.299042 0.621067 0.209604 O\n0.664396 0.989792 0.094280 O\n0.814277 0.022510 0.884091 O\n0.332170 0.514187 0.389413 O\n0.707508 0.889698 0.262414 O\n0.292492 0.110302 0.737586 O\n0.667830 0.485813 0.610587 O\n0.185723 0.977490 0.115909 O\n0.041512 0.288662 0.630051 O\n0.700958 0.378933 0.790396 O\n0.335604 0.010208 0.905720 O\n0.415247 0.664325 0.505203 O\n0.206803 0.881262 0.291615 O\n0.461810 0.209794 0.867416 O\n0.834488 0.585907 0.743859 O\n0.176624 0.493735 0.585301 O\n0.550990 0.869343 0.461299 O\n0.583285 0.763533 0.638645 O\n0.209651 0.392297 0.764329 O\n0.545008 0.364584 0.984272 O\n0.044554 0.861086 0.486414 O\n0.916216 0.737149 0.860931 O\n0.664753 0.914644 0.755107 O\n0.286284 0.542832 0.880496 O\n0.072258 0.754083 0.663021 O\n0.209293 0.960472 0.621534 O\n0.051961 0.371107 0.961317 O\n0.428416 0.741571 0.834566 O\n0.099353 0.826627 0.986771 O\n",
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"elements": [
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"density": 6.45696922464789,
"density_atomic": 0.08053149182281179,
"volume": 980.9826964812545,
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"formula_full": "La16 Mn15 O48",
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"energy": -690.1477148199999,
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"updated_at": "2021-11-28T01:37:09.309000Z",
"spacegroup": 2
},
{
"id": "mp-779809",
"created_at": "2022-09-04T14:45:16.244069Z",
"structure_string": "Li8 Sb8 S16 O64\n1.0\n9.704592 0.000000 0.000000\n0.000000 9.819850 0.000000\n0.000000 0.052850 14.567536\nLi Sb S O\n8 8 16 64\ndirect\n0.294616 0.785316 0.368755 Li\n0.705384 0.785316 0.868755 Li\n0.202229 0.709156 0.871692 Li\n0.797771 0.709156 0.371692 Li\n0.809146 0.224402 0.128659 Li\n0.190854 0.224402 0.628659 Li\n0.482303 0.047839 0.629322 Li\n0.517697 0.047839 0.129322 Li\n0.137575 0.860696 0.124242 Sb\n0.862425 0.860696 0.624242 Sb\n0.638704 0.630870 0.126603 Sb\n0.361296 0.630870 0.626603 Sb\n0.149494 0.360886 0.371717 Sb\n0.850506 0.360886 0.871717 Sb\n0.653893 0.147179 0.380441 Sb\n0.346107 0.147179 0.880441 Sb\n0.181111 0.931046 0.732299 S\n0.818889 0.931046 0.232299 S\n0.561736 0.845049 0.486700 S\n0.438264 0.845049 0.986700 S\n0.063242 0.657832 0.482762 S\n0.936758 0.657832 0.982762 S\n0.325292 0.576532 0.230690 S\n0.674708 0.576532 0.730690 S\n0.825534 0.430184 0.268365 S\n0.174466 0.430184 0.768365 S\n0.567644 0.331667 0.018146 S\n0.432356 0.331667 0.518146 S\n0.061739 0.155656 0.011617 S\n0.938261 0.155656 0.511617 S\n0.672397 0.069512 0.768281 S\n0.327603 0.069512 0.268281 S\n0.557041 0.000504 0.480273 O\n0.442959 0.000504 0.980273 O\n0.270954 0.976336 0.336487 O\n0.729046 0.976336 0.836487 O\n0.793073 0.977504 0.329336 O\n0.206927 0.977504 0.829336 O\n0.028035 0.941679 0.716661 O\n0.971965 0.941679 0.216661 O\n0.501075 0.819220 0.079546 O\n0.498925 0.819220 0.579546 O\n0.291289 0.798735 0.987768 O\n0.708711 0.798735 0.487768 O\n0.223775 0.785165 0.730727 O\n0.776225 0.785165 0.230727 O\n0.487698 0.780800 0.412048 O\n0.512302 0.780800 0.912048 O\n0.988768 0.722415 0.407094 O\n0.011232 0.722415 0.907094 O\n0.286146 0.724658 0.233316 O\n0.713854 0.724658 0.733316 O\n0.209634 0.705269 0.484549 O\n0.790366 0.705269 0.984549 O\n0.000708 0.689626 0.074463 O\n0.999292 0.689626 0.574463 O\n0.483872 0.570767 0.223363 O\n0.516128 0.570767 0.723363 O\n0.703737 0.525910 0.827877 O\n0.296263 0.525910 0.327877 O\n0.758116 0.516844 0.335597 O\n0.241884 0.516844 0.835597 O\n0.060448 0.504289 0.474875 O\n0.939552 0.504289 0.974875 O\n0.551811 0.483007 0.034707 O\n0.448189 0.483007 0.534707 O\n0.741918 0.499560 0.660561 O\n0.258082 0.499560 0.160561 O\n0.785434 0.469523 0.170483 O\n0.214566 0.469523 0.670483 O\n0.978600 0.436143 0.273517 O\n0.021400 0.436143 0.773517 O\n0.504681 0.307939 0.429318 O\n0.495319 0.307939 0.929318 O\n0.718927 0.299307 0.005258 O\n0.281073 0.299307 0.505258 O\n0.780910 0.283312 0.274354 O\n0.219090 0.283312 0.774354 O\n0.515669 0.249729 0.094067 O\n0.484331 0.249729 0.594067 O\n0.998896 0.222765 0.089741 O\n0.001104 0.222765 0.589741 O\n0.721419 0.210827 0.781105 O\n0.278581 0.210827 0.281105 O\n0.789895 0.198863 0.501022 O\n0.210105 0.198863 0.001022 O\n0.011310 0.182662 0.423428 O\n0.988690 0.182662 0.923428 O\n0.515995 0.068761 0.767952 O\n0.484005 0.068761 0.267952 O\n0.707986 0.025927 0.670652 O\n0.292014 0.025927 0.170652 O\n0.256104 0.016257 0.664947 O\n0.743896 0.016257 0.164947 O\n0.058551 0.000972 0.023538 O\n0.941449 0.000972 0.523538 O\n",
"nsites": 96,
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"density_atomic": 0.06915172173198093,
"volume": 1388.251768655565,
"volume_molar": 8.708591209544553,
"formula_full": "Li8 Sb8 S16 O64",
"formula_reduced": "LiSb(SO4)2",
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"energy": -615.28369057,
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"spacegroup": 7
},
{
"id": "mp-22485",
"created_at": "2022-09-04T14:45:16.261407Z",
"structure_string": "Tb2 Cu2 Sb4\n1.0\n4.297017 0.000000 0.000000\n0.000000 4.297017 0.000000\n0.000000 0.000000 9.904835\nTb Cu Sb\n2 2 4\ndirect\n0.000000 0.500000 0.752588 Tb\n0.500000 0.000000 0.247412 Tb\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.500000 Cu\n0.500000 0.500000 0.000000 Sb\n0.000000 0.000000 0.000000 Sb\n0.000000 0.500000 0.337721 Sb\n0.500000 0.000000 0.662279 Sb\n",
"nsites": 8,
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],
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"formula_full": "Tb2 Cu2 Sb4",
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},
{
"id": "mp-1233072",
"created_at": "2022-09-04T14:45:16.288773Z",
"structure_string": "Mg1 Cu2 N2\n1.0\n3.597194 -0.001706 -0.037366\n-0.001706 3.598274 -0.018950\n-0.054686 -0.027891 5.282839\nMg Cu N\n1 2 2\ndirect\n0.997181 0.002750 0.747694 Mg\n0.504671 0.507105 0.014170 Cu\n0.489182 0.498864 0.481025 Cu\n0.490797 0.999471 0.523177 N\n0.003597 0.506031 0.972185 N\n",
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"N"
],
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