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{
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"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=spacegroup&page=69",
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"results": [
{
"id": "mp-1236013",
"created_at": "2022-09-04T14:39:37.736024Z",
"structure_string": "Li1 Au4 Se4 Cl4 O12\n1.0\n4.627718 0.083307 0.201587\n0.634144 10.057328 1.472042\n0.284692 -0.230884 11.086251\nLi Au Se Cl O\n1 4 4 4 12\ndirect\n0.258475 0.076347 0.218925 Li\n0.018057 0.588905 0.171717 Au\n0.957762 0.001179 0.003717 Au\n0.011631 0.421110 0.811132 Au\n0.033880 0.993847 0.507530 Au\n0.742050 0.860809 0.286500 Se\n0.179692 0.714134 0.895133 Se\n0.795321 0.310895 0.094283 Se\n0.294884 0.127747 0.734691 Se\n0.351523 0.490359 0.663107 Cl\n0.683641 0.526326 0.326884 Cl\n0.315264 0.166439 0.425915 Cl\n0.757068 0.819108 0.575494 Cl\n0.613501 0.961335 0.161440 O\n0.705072 0.358488 0.946408 O\n0.040948 0.772254 0.222907 O\n0.042118 0.171512 0.086769 O\n0.080945 0.404718 0.119804 O\n0.892964 0.824394 0.934486 O\n0.317134 0.645471 0.034234 O\n0.991791 0.241717 0.749658 O\n0.967077 0.978684 0.330415 O\n0.927859 0.602281 0.868826 O\n0.330596 0.047552 0.878541 O\n0.093526 0.006892 0.683627 O\n",
"nsites": 25,
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"elements": [
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"Au",
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"O"
],
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"density": 4.64481654014535,
"density_atomic": 0.04841236944367465,
"volume": 516.3969515907755,
"volume_molar": 12.439260522058225,
"formula_full": "Li1 Au4 Se4 Cl4 O12",
"formula_reduced": "LiAu4Se4(ClO3)4",
"formula_anonymous": "AB4C4D4E12",
"energy": -120.38200933,
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"band_gap": 0.1321999999999999,
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"updated_at": "2021-11-28T01:34:31.870000Z",
"spacegroup": 1
},
{
"id": "mp-726253",
"created_at": "2022-09-04T14:39:37.914443Z",
"structure_string": "Rb1 Li3 S2 O9\n1.0\n-5.101571 0.000000 0.000000\n0.157245 5.413843 0.000000\n-0.059812 -2.342434 -8.201407\nRb Li S O\n1 3 2 9\ndirect\n0.976437 0.037017 0.037647 Rb\n0.491967 0.189170 0.373609 Li\n0.988196 0.565402 0.370555 Li\n0.522084 0.401401 0.772968 Li\n0.995383 0.169733 0.569561 S\n0.491686 0.583356 0.161332 S\n0.109766 0.247801 0.422313 O\n0.006180 0.884520 0.535960 O\n0.208890 0.658458 0.761912 O\n0.705157 0.243913 0.579755 O\n0.627929 0.473402 0.280650 O\n0.587691 0.448568 0.994261 O\n0.203898 0.539900 0.170381 O\n0.553581 0.864281 0.196294 O\n0.428757 0.769179 0.748003 O\n",
"nsites": 15,
"nelements": 4,
"elements": [
"Rb",
"Li",
"S",
"O"
],
"chemical_system": "Li-O-Rb-S",
"density": 2.3049151899024487,
"density_atomic": 0.0662206290702594,
"volume": 226.515516548252,
"volume_molar": 9.094055499851219,
"formula_full": "Rb1 Li3 S2 O9",
"formula_reduced": "RbLi3S2O9",
"formula_anonymous": "AB2C3D9",
"energy": -84.2993991,
"energy_per_atom": -5.61995994,
"energy_above_hull": null,
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"energy_uncorrected": -82.8503991,
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"updated_at": "2021-11-28T01:34:24.614000Z",
"spacegroup": 1
},
{
"id": "mp-772618",
"created_at": "2022-09-04T14:39:37.949115Z",
"structure_string": "Na4 Li8 Mn4 P4 C4 O28\n1.0\n6.699453 0.000000 0.000000\n-0.101907 8.685957 0.000000\n0.000649 -0.267680 10.095223\nNa Li Mn P C O\n4 8 4 4 4 28\ndirect\n0.256631 0.084803 0.622863 Na\n0.998708 0.249807 0.372771 Na\n0.997478 0.251652 0.876172 Na\n0.500485 0.749977 0.625287 Na\n0.265054 0.078387 0.127258 Li\n0.473196 0.272096 0.384715 Li\n0.473859 0.272380 0.888598 Li\n0.521206 0.736168 0.118936 Li\n0.976378 0.736725 0.115795 Li\n0.975287 0.728525 0.612491 Li\n0.742832 0.912944 0.369889 Li\n0.749310 0.909994 0.875523 Li\n0.745218 0.354270 0.113877 Mn\n0.742703 0.360139 0.611180 Mn\n0.246038 0.645654 0.383794 Mn\n0.249197 0.648246 0.892835 Mn\n0.254353 0.406891 0.148053 P\n0.246296 0.414933 0.646317 P\n0.744975 0.594641 0.350248 P\n0.750144 0.594239 0.858114 P\n0.748813 0.039093 0.133567 C\n0.758068 0.044776 0.635494 C\n0.259225 0.948123 0.356815 C\n0.260700 0.956442 0.871583 C\n0.276837 0.095766 0.339009 O\n0.277555 0.102859 0.851125 O\n0.753526 0.082653 0.011621 O\n0.752254 0.082506 0.511837 O\n0.743143 0.141503 0.230250 O\n0.736662 0.150570 0.728586 O\n0.062410 0.313985 0.109640 O\n0.429513 0.308816 0.091223 O\n0.059044 0.315093 0.609593 O\n0.427266 0.326827 0.585645 O\n0.271986 0.418963 0.302385 O\n0.734306 0.427292 0.402206 O\n0.270178 0.425438 0.800450 O\n0.731931 0.427044 0.908707 O\n0.255561 0.574544 0.097211 O\n0.753227 0.582311 0.195120 O\n0.229498 0.580705 0.594559 O\n0.765977 0.582292 0.703560 O\n0.564302 0.694238 0.393005 O\n0.929784 0.685855 0.404214 O\n0.569404 0.696288 0.899613 O\n0.934041 0.683828 0.915569 O\n0.243622 0.855308 0.254188 O\n0.250340 0.859385 0.770788 O\n0.256384 0.892122 0.474517 O\n0.253061 0.905612 0.990943 O\n0.748819 0.894066 0.162603 O\n0.783213 0.903231 0.669655 O\n",
"nsites": 52,
"nelements": 6,
"elements": [
"Na",
"Li",
"Mn",
"P",
"C",
"O"
],
"chemical_system": "C-Li-Mn-Na-O-P",
"density": 2.790383174141975,
"density_atomic": 0.08851775833355809,
"volume": 587.4527437087866,
"volume_molar": 6.8033136778125325,
"formula_full": "Na4 Li8 Mn4 P4 C4 O28",
"formula_reduced": "NaLi2MnPCO7",
"formula_anonymous": "ABCDE2F7",
"energy": -378.68965576,
"energy_per_atom": -7.28249338,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41.936000Z",
"spacegroup": 1
},
{
"id": "mp-1403302",
"created_at": "2022-09-04T14:39:37.648675Z",
"structure_string": "Zn2 Sn4 O10\n1.0\n3.556999 0.000000 0.000000\n-0.498614 5.155040 0.000000\n-0.907844 -0.741515 12.901830\nZn Sn O\n2 4 10\ndirect\n0.412712 0.029309 0.240556 Zn\n0.618216 0.973009 0.752002 Zn\n0.799770 0.554380 0.110650 Sn\n0.220816 0.447282 0.888067 Sn\n0.263247 0.423567 0.603879 Sn\n0.731095 0.576443 0.395361 Sn\n0.365561 0.601923 0.752301 O\n0.655576 0.400242 0.246472 O\n0.262784 0.401401 0.058083 O\n0.757299 0.601336 0.942200 O\n0.213581 0.408074 0.433256 O\n0.778959 0.588830 0.566852 O\n0.633862 0.929280 0.369674 O\n0.306022 0.065529 0.635965 O\n0.060184 0.082340 0.845299 O\n0.928815 0.921479 0.158701 O\n",
"nsites": 16,
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"elements": [
"Zn",
"Sn",
"O"
],
"chemical_system": "O-Sn-Zn",
"density": 5.374195006083616,
"density_atomic": 0.0676321019147267,
"volume": 236.57404615597264,
"volume_molar": 8.904263788212525,
"formula_full": "Zn2 Sn4 O10",
"formula_reduced": "ZnSn2O5",
"formula_anonymous": "AB2C5",
"energy": -96.13709424,
"energy_per_atom": -6.00856839,
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"updated_at": "2021-11-28T01:34:24.219000Z",
"spacegroup": 1
},
{
"id": "mp-1245152",
"created_at": "2022-09-04T14:39:44.402159Z",
"structure_string": "Al100\n1.0\n12.271583 -0.270045 -0.260587\n-0.260058 12.094109 -0.644981\n-0.253048 -0.661060 11.882502\nAl\n100\ndirect\n0.100790 0.757599 0.283118 Al\n0.365682 0.118487 0.313854 Al\n0.605608 0.532973 0.617310 Al\n0.517286 0.938473 0.903441 Al\n0.797080 0.236834 0.984503 Al\n0.743126 0.851245 0.030550 Al\n0.944013 0.300748 0.377924 Al\n0.487567 0.126633 0.718097 Al\n0.015966 0.499685 0.272669 Al\n0.071995 0.088031 0.983031 Al\n0.201834 0.261276 0.908226 Al\n0.712173 0.549718 0.158679 Al\n0.718209 0.643727 0.862664 Al\n0.309102 0.294013 0.460353 Al\n0.134729 0.076537 0.760537 Al\n0.562313 0.665337 0.026281 Al\n0.150654 0.437885 0.428310 Al\n0.200812 0.379109 0.690213 Al\n0.730540 0.993934 0.263585 Al\n0.989322 0.250982 0.137997 Al\n0.461496 0.710943 0.574266 Al\n0.623443 0.314616 0.714555 Al\n0.199076 0.914392 0.898652 Al\n0.354326 0.350658 0.254956 Al\n0.100358 0.240313 0.526485 Al\n0.710505 0.435661 0.946747 Al\n0.884859 0.041692 0.096273 Al\n0.169727 0.037835 0.426370 Al\n0.974486 0.078864 0.585884 Al\n0.323443 0.552838 0.816156 Al\n0.405383 0.528995 0.417856 Al\n0.407485 0.731330 0.190467 Al\n0.791257 0.142864 0.460899 Al\n0.273699 0.747951 0.734605 Al\n0.373756 0.764854 0.955686 Al\n0.681022 0.762427 0.219667 Al\n0.250883 0.178314 0.108796 Al\n0.567560 0.249109 0.932122 Al\n0.868501 0.669178 0.051229 Al\n0.786713 0.213697 0.221173 Al\n0.179486 0.884197 0.583299 Al\n0.402400 0.363531 0.035800 Al\n0.781772 0.974314 0.626490 Al\n0.073906 0.601726 0.089123 Al\n0.555424 0.912916 0.669609 Al\n0.998635 0.863411 0.002465 Al\n0.241732 0.568257 0.264438 Al\n0.567256 0.386762 0.407273 Al\n0.870035 0.658312 0.325640 Al\n0.971391 0.374422 0.664180 Al\n0.992353 0.901033 0.710624 Al\n0.497438 0.206816 0.518965 Al\n0.098923 0.670119 0.481196 Al\n0.620197 0.342069 0.156720 Al\n0.689053 0.740423 0.607574 Al\n0.519204 0.718649 0.794577 Al\n0.900682 0.438964 0.077135 Al\n0.423909 0.416967 0.624137 Al\n0.297728 0.902761 0.291513 Al\n0.386004 0.968448 0.508154 Al\n0.118599 0.996279 0.186034 Al\n0.474168 0.161371 0.120848 Al\n0.128111 0.693979 0.893049 Al\n0.886303 0.047056 0.855694 Al\n0.305058 0.566572 0.042959 Al\n0.677283 0.087015 0.809260 Al\n0.520975 0.821007 0.381832 Al\n0.339776 0.972594 0.084482 Al\n0.300590 0.741595 0.426418 Al\n0.344052 0.956331 0.733107 Al\n0.820380 0.212276 0.699981 Al\n0.909564 0.503697 0.865656 Al\n0.817429 0.551530 0.672567 Al\n0.730503 0.864735 0.811103 Al\n0.907054 0.854605 0.218976 Al\n0.540615 0.911312 0.141829 Al\n0.608608 0.015106 0.478625 Al\n0.917559 0.728716 0.816800 Al\n0.268532 0.568874 0.588061 Al\n0.125909 0.465256 0.896159 Al\n0.145376 0.222697 0.300384 Al\n0.204132 0.790775 0.096247 Al\n0.385699 0.310606 0.807146 Al\n0.064154 0.588561 0.690254 Al\n0.935110 0.507950 0.488713 Al\n0.765704 0.841550 0.425735 Al\n0.903616 0.723863 0.572945 Al\n0.363459 0.111867 0.911780 Al\n0.631261 0.622173 0.393632 Al\n0.491392 0.528266 0.201682 Al\n0.991026 0.880310 0.449245 Al\n0.983097 0.272511 0.870581 Al\n0.757741 0.356920 0.539318 Al\n0.592891 0.170311 0.317999 Al\n0.664686 0.069426 0.044268 Al\n0.775464 0.435253 0.327305 Al\n0.531420 0.493857 0.838653 Al\n0.955577 0.069459 0.333110 Al\n0.285200 0.154535 0.628745 Al\n0.168304 0.391094 0.113497 Al\n",
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"volume": 1756.57492047417,
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"formula_full": "Al100",
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"energy": -364.34942792,
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},
{
"id": "mp-530780",
"created_at": "2022-09-04T14:39:37.984981Z",
"structure_string": "Ti11 Fe13 O36\n1.0\n5.179297 0.000000 0.000000\n-2.584922 4.913393 0.000000\n-0.035452 -1.702945 25.704336\nTi Fe O\n11 13 36\ndirect\n0.193080 0.390839 0.976758 Ti\n0.471225 0.935026 0.940399 Ti\n0.533043 0.079317 0.808547 Ti\n0.801039 0.616055 0.773063 Ti\n0.872744 0.736396 0.639664 Ti\n0.192839 0.387651 0.475592 Ti\n0.527625 0.054547 0.309087 Ti\n0.800971 0.606065 0.523614 Ti\n0.864063 0.723612 0.141909 Ti\n0.139874 0.278817 0.357462 Ti\n0.475502 0.944626 0.191138 Ti\n0.856191 0.712581 0.892595 Fe\n0.139613 0.273417 0.857714 Fe\n0.143354 0.286012 0.607187 Fe\n0.186186 0.379697 0.725040 Fe\n0.463976 0.938924 0.690502 Fe\n0.472796 0.947686 0.440443 Fe\n0.530317 0.051285 0.560773 Fe\n0.806592 0.614547 0.273480 Fe\n0.858253 0.717879 0.392232 Fe\n0.142050 0.282818 0.108782 Fe\n0.194113 0.385371 0.226066 Fe\n0.522120 0.048284 0.059417 Fe\n0.810139 0.613189 0.025609 Fe\n0.883198 0.111365 0.930362 O\n0.332367 0.995749 0.876054 O\n0.444669 0.225465 0.985235 O\n0.850652 0.421194 0.838102 O\n0.048360 0.674815 0.961146 O\n0.218731 0.778563 0.764781 O\n0.421526 0.576836 0.909616 O\n0.665948 0.676728 0.709503 O\n0.781005 0.890414 0.819058 O\n0.210100 0.093414 0.672976 O\n0.382821 0.338311 0.791335 O\n0.597716 0.451740 0.594635 O\n0.742977 0.223795 0.742715 O\n0.977856 0.332903 0.536456 O\n0.117266 0.580158 0.659840 O\n0.551361 0.754761 0.507714 O\n0.695395 0.986817 0.629181 O\n0.925620 0.117234 0.427635 O\n0.076394 0.874430 0.572370 O\n0.307858 0.001549 0.370023 O\n0.451263 0.247346 0.492405 O\n0.884429 0.421705 0.341256 O\n0.024183 0.662489 0.463730 O\n0.259343 0.782705 0.261281 O\n0.408246 0.548681 0.405670 O\n0.642680 0.668773 0.202909 O\n0.783631 0.914353 0.325345 O\n0.218438 0.086709 0.175935 O\n0.358908 0.330948 0.297216 O\n0.592323 0.455068 0.093293 O\n0.741054 0.214378 0.239377 O\n0.973367 0.332172 0.035701 O\n0.115809 0.578927 0.158827 O\n0.532905 0.749709 0.005996 O\n0.695499 0.000070 0.130651 O\n0.088395 0.895083 0.074599 O\n",
"nsites": 60,
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],
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"volume": 654.1219279434946,
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"formula_full": "Ti11 Fe13 O36",
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"energy": -515.7849242899999,
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},
{
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}