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{
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"results": [
{
"id": "mp-1236024",
"created_at": "2022-09-04T14:46:32.857803Z",
"structure_string": "Ba2 Li1 Zn2 S2 O2\n1.0\n3.938055 0.030741 -0.656626\n-0.165018 6.165315 -0.555166\n1.225038 -0.653402 7.404286\nBa Li Zn S O\n2 1 2 2 2\ndirect\n0.582567 0.269077 0.189110 Ba\n0.582990 0.673113 0.816397 Ba\n0.579488 0.118734 0.569874 Li\n0.086036 0.767632 0.185843 Zn\n0.076253 0.190371 0.830726 Zn\n0.587472 0.795639 0.350288 S\n0.083024 0.329766 0.556587 S\n0.083384 0.473186 0.016407 O\n0.088785 0.965816 0.994028 O\n",
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"volume_molar": 12.261608211095227,
"formula_full": "Ba2 Li1 Zn2 S2 O2",
"formula_reduced": "Ba2LiZn2(SO)2",
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"spacegroup": 6
},
{
"id": "mp-1073300",
"created_at": "2022-09-04T14:46:33.514242Z",
"structure_string": "Mg4 Si8\n1.0\n3.784472 0.000000 0.000000\n0.000000 6.143143 0.000000\n0.000000 2.113374 9.518919\nMg Si\n4 8\ndirect\n0.000000 0.876899 0.151186 Mg\n0.000000 0.575655 0.829798 Mg\n0.500000 0.970919 0.674926 Mg\n0.500000 0.480079 0.333939 Mg\n0.000000 0.099555 0.839975 Si\n0.500000 0.562008 0.044872 Si\n0.000000 0.122534 0.402438 Si\n0.500000 0.580106 0.601258 Si\n0.000000 0.335997 0.152910 Si\n0.500000 0.172846 0.980991 Si\n0.000000 0.336885 0.596056 Si\n0.500000 0.886830 0.391359 Si\n",
"nsites": 12,
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"elements": [
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],
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"density": 2.415415885269454,
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"volume": 221.30108978527971,
"volume_molar": 11.105885941902937,
"formula_full": "Mg4 Si8",
"formula_reduced": "MgSi2",
"formula_anonymous": "AB2",
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"updated_at": "2021-11-28T01:37:37.239000Z",
"spacegroup": 6
},
{
"id": "mp-779877",
"created_at": "2022-09-04T14:46:34.334751Z",
"structure_string": "Li6 Mn1 Fe5 B6 O18\n1.0\n6.280567 0.000000 0.000000\n0.000000 8.235830 0.000000\n0.000000 4.111723 7.144068\nLi Mn Fe B O\n6 1 5 6 18\ndirect\n0.749505 0.715164 0.302056 Li\n0.250495 0.715164 0.302056 Li\n0.750597 0.984179 0.714106 Li\n0.249403 0.984179 0.714106 Li\n0.250716 0.301686 0.983785 Li\n0.749284 0.301686 0.983785 Li\n0.000000 0.626771 0.012842 Mn\n0.500000 0.633040 0.007205 Fe\n0.000000 0.359239 0.632936 Fe\n0.500000 0.360059 0.631714 Fe\n0.000000 0.007937 0.358993 Fe\n0.500000 0.008019 0.360336 Fe\n0.000000 0.002096 0.998260 B\n0.500000 0.999856 0.000070 B\n0.748249 0.666578 0.665512 B\n0.251751 0.666578 0.665512 B\n0.748447 0.332091 0.335015 B\n0.251553 0.332091 0.335015 B\n0.500000 0.890639 0.194289 O\n0.000000 0.890681 0.192623 O\n0.750092 0.860760 0.557547 O\n0.249908 0.860760 0.557547 O\n0.000000 0.920405 0.886265 O\n0.500000 0.915037 0.890752 O\n0.749922 0.558238 0.579808 O\n0.250078 0.558238 0.579808 O\n0.746097 0.580798 0.859207 O\n0.253903 0.580798 0.859207 O\n0.746678 0.526693 0.220912 O\n0.253322 0.526693 0.220912 O\n0.000000 0.196511 0.916408 O\n0.500000 0.194167 0.915206 O\n0.749615 0.218402 0.254618 O\n0.250385 0.218402 0.254618 O\n0.250028 0.253185 0.528485 O\n0.749972 0.253185 0.528485 O\n",
"nsites": 36,
"nelements": 5,
"elements": [
"Li",
"Mn",
"Fe",
"B",
"O"
],
"chemical_system": "B-Fe-Li-Mn-O",
"density": 3.2743473680893698,
"density_atomic": 0.09742057635406899,
"volume": 369.5317903803017,
"volume_molar": 6.1815901582360855,
"formula_full": "Li6 Mn1 Fe5 B6 O18",
"formula_reduced": "Li6MnFe5(BO3)6",
"formula_anonymous": "AB5C6D6E18",
"energy": -277.19449416000003,
"energy_per_atom": -7.699847060000001,
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"band_gap": 2.7977000000000003,
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"updated_at": "2021-11-28T01:37:29.048000Z",
"spacegroup": 6
},
{
"id": "mp-759248",
"created_at": "2022-09-04T14:46:35.190429Z",
"structure_string": "Fe18 O18 F18\n1.0\n3.118595 0.000000 0.000000\n0.000000 14.164934 0.000000\n0.000000 0.016026 14.241435\nFe O F\n18 18 18\ndirect\n0.000000 0.987022 0.003612 Fe\n0.000000 0.987808 0.667676 Fe\n0.000000 0.993493 0.341318 Fe\n0.500000 0.848257 0.834568 Fe\n0.500000 0.847628 0.501347 Fe\n0.500000 0.851622 0.174785 Fe\n0.000000 0.660226 0.008486 Fe\n0.000000 0.654301 0.669279 Fe\n0.000000 0.654924 0.336125 Fe\n0.500000 0.512893 0.502137 Fe\n0.500000 0.495007 0.817403 Fe\n0.500000 0.511838 0.170230 Fe\n0.000000 0.319862 0.002620 Fe\n0.000000 0.326971 0.675451 Fe\n0.000000 0.319234 0.336919 Fe\n0.500000 0.179195 0.834960 Fe\n0.500000 0.160971 0.484537 Fe\n0.500000 0.179418 0.169815 Fe\n0.500000 0.935766 0.730422 O\n0.500000 0.933107 0.397004 O\n0.500000 0.936035 0.066226 O\n0.000000 0.897070 0.899166 O\n0.000000 0.899258 0.564264 O\n0.000000 0.900989 0.234570 O\n0.500000 0.604891 0.734837 O\n0.500000 0.602062 0.397761 O\n0.500000 0.601629 0.062683 O\n0.000000 0.564211 0.565854 O\n0.000000 0.566344 0.230027 O\n0.000000 0.432742 0.765528 O\n0.500000 0.263809 0.726369 O\n0.500000 0.270672 0.400614 O\n0.500000 0.268624 0.064452 O\n0.000000 0.232928 0.896543 O\n0.000000 0.232446 0.231381 O\n0.000000 0.099946 0.432416 O\n0.000000 0.768577 0.767721 F\n0.000000 0.767497 0.433101 F\n0.000000 0.768436 0.101834 F\n0.500000 0.729775 0.934452 F\n0.500000 0.732747 0.267469 F\n0.500000 0.732397 0.600774 F\n0.000000 0.565660 0.898315 F\n0.000000 0.435849 0.432971 F\n0.000000 0.435143 0.100962 F\n0.500000 0.403147 0.936764 F\n0.500000 0.394778 0.595762 F\n0.500000 0.399617 0.266961 F\n0.000000 0.230104 0.563277 F\n0.000000 0.100419 0.768391 F\n0.000000 0.101980 0.099404 F\n0.500000 0.065460 0.933819 F\n0.500000 0.068653 0.603663 F\n0.500000 0.066561 0.262978 F\n",
"nsites": 54,
"nelements": 3,
"elements": [
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"O",
"F"
],
"chemical_system": "F-Fe-O",
"density": 4.316033869164411,
"density_atomic": 0.08583540768813826,
"volume": 629.1110097151942,
"volume_molar": 7.0159167669826425,
"formula_full": "Fe18 O18 F18",
"formula_reduced": "FeOF",
"formula_anonymous": "ABC",
"energy": -386.46688442,
"energy_per_atom": -7.156794155925926,
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"updated_at": "2021-11-28T01:37:32.468000Z",
"spacegroup": 6
},
{
"id": "mp-1228127",
"created_at": "2022-09-04T14:46:35.136725Z",
"structure_string": "Ca1 V6 O23\n1.0\n0.000000 3.676223 0.000000\n0.334919 0.000000 10.820520\n12.530858 0.000000 -1.118994\nCa V O\n1 6 23\ndirect\n0.250000 0.459631 0.237389 Ca\n0.250000 0.029640 0.788382 V\n0.750000 0.957727 0.205322 V\n0.250000 0.906928 0.552178 V\n0.750000 0.087965 0.437039 V\n0.250000 0.104621 0.038275 V\n0.750000 0.872637 0.946011 V\n0.250000 0.368051 0.719934 O\n0.750000 0.561181 0.317671 O\n0.250000 0.033030 0.446268 O\n0.750000 0.958733 0.547841 O\n0.250000 0.162890 0.917581 O\n0.750000 0.844263 0.081453 O\n0.250000 0.646900 0.171466 O\n0.750000 0.361405 0.821714 O\n0.250000 0.274415 0.118381 O\n0.750000 0.740094 0.881123 O\n0.250000 0.891302 0.696591 O\n0.750000 0.106060 0.296619 O\n0.250000 0.677575 0.676724 O\n0.750000 0.440097 0.341150 O\n0.250000 0.767186 0.499031 O\n0.750000 0.225613 0.493238 O\n0.250000 0.997166 0.168776 O\n0.750000 0.001793 0.827215 O\n0.250000 0.137467 0.704425 O\n0.750000 0.859816 0.297324 O\n0.250000 0.936110 0.949808 O\n0.750000 0.095305 0.060666 O\n0.250000 0.373400 0.059405 O\n",
"nsites": 30,
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"elements": [
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"V",
"O"
],
"chemical_system": "Ca-O-V",
"density": 2.371064140318102,
"density_atomic": 0.060019411195919366,
"volume": 499.83829234965333,
"volume_molar": 10.03365517922548,
"formula_full": "Ca1 V6 O23",
"formula_reduced": "CaV6O23",
"formula_anonymous": "AB6C23",
"energy": -204.58953426,
"energy_per_atom": -6.819651142,
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"updated_at": "2021-11-28T01:37:40.581000Z",
"spacegroup": 6
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{
"id": "mp-1097034",
"created_at": "2022-09-04T14:46:35.271213Z",
"structure_string": "Li20 Si3 P3 S23 Cl1\n1.0\n8.850964 0.000000 0.000000\n0.000000 8.770290 0.000000\n0.000000 0.023990 12.771822\nLi Si P S Cl\n20 3 3 23 1\ndirect\n0.238327 0.774326 0.293281 Li\n0.765786 0.222735 0.286422 Li\n0.731759 0.727916 0.792971 Li\n0.268244 0.273325 0.795827 Li\n0.761673 0.774326 0.293281 Li\n0.234214 0.222735 0.286422 Li\n0.268241 0.727916 0.792971 Li\n0.731756 0.273325 0.795827 Li\n0.500000 0.001428 0.949334 Li\n0.500000 0.000362 0.431664 Li\n0.000000 0.503735 0.554320 Li\n0.000000 0.491727 0.037463 Li\n0.751750 0.750963 0.020482 Li\n0.235365 0.249521 0.031964 Li\n0.244456 0.734455 0.536237 Li\n0.754309 0.267787 0.535073 Li\n0.755544 0.734455 0.536237 Li\n0.245691 0.267787 0.535073 Li\n0.248250 0.750963 0.020482 Li\n0.764635 0.249521 0.031964 Li\n0.000000 0.499544 0.801641 Si\n0.000000 0.485652 0.316753 Si\n0.500000 0.999035 0.190050 Si\n0.500000 0.000416 0.686839 P\n0.000000 0.000324 0.502799 P\n0.500000 0.500911 0.004452 P\n0.806928 0.999074 0.411771 S\n0.193072 0.999074 0.411771 S\n0.500000 0.695673 0.911752 S\n0.500000 0.306875 0.913079 S\n0.308480 0.501530 0.094775 S\n0.691520 0.501530 0.094775 S\n0.000000 0.811475 0.597391 S\n0.000000 0.191032 0.594587 S\n0.702925 0.997780 0.095931 S\n0.297075 0.997780 0.095931 S\n0.500000 0.804329 0.596821 S\n0.500000 0.195764 0.595960 S\n0.201841 0.504094 0.402844 S\n0.798159 0.504094 0.402844 S\n0.000000 0.699511 0.901269 S\n0.000000 0.296197 0.898079 S\n0.308880 0.000660 0.777578 S\n0.691120 0.000660 0.777578 S\n0.500000 0.198102 0.284934 S\n0.500000 0.800788 0.286403 S\n0.802971 0.500367 0.703722 S\n0.197029 0.500367 0.703722 S\n0.000000 0.309783 0.205847 S\n0.000000 0.698275 0.215225 Cl\n",
"nsites": 50,
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"P",
"S",
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],
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"density_atomic": 0.050432746368986564,
"volume": 991.4193376299515,
"volume_molar": 11.940933606787066,
"formula_full": "Li20 Si3 P3 S23 Cl1",
"formula_reduced": "Li20Si3P3S23Cl",
"formula_anonymous": "AB3C3D20E23",
"energy": -231.42026104,
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"spacegroup": 6
},
{
"id": "mp-1222560",
"created_at": "2022-09-04T14:46:36.801845Z",
"structure_string": "Li3 Ni11 As7\n1.0\n0.000000 0.000000 -3.724544\n-4.658057 -8.116469 0.000000\n-4.674575 8.126000 0.000000\nLi Ni As\n3 11 7\ndirect\n0.500000 0.332524 0.666536 Li\n0.000000 0.666795 0.333600 Li\n0.500000 0.120158 0.901910 Li\n0.000000 0.882153 0.719192 Ni\n0.000000 0.282808 0.164026 Ni\n0.000000 0.834408 0.118995 Ni\n0.500000 0.954960 0.569538 Ni\n0.500000 0.430345 0.385402 Ni\n0.500000 0.615797 0.044503 Ni\n0.000000 0.380763 0.950333 Ni\n0.000000 0.051668 0.428498 Ni\n0.000000 0.568345 0.620767 Ni\n0.500000 0.092732 0.215199 Ni\n0.500000 0.784129 0.878647 Ni\n0.500000 0.709172 0.586208 As\n0.500000 0.421682 0.128162 As\n0.500000 0.877223 0.292002 As\n0.000000 0.995981 0.002863 As\n0.000000 0.127657 0.704588 As\n0.000000 0.290202 0.418398 As\n0.000000 0.580498 0.870633 As\n",
"nsites": 21,
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"elements": [
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"Ni",
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],
"chemical_system": "As-Li-Ni",
"density": 7.005290117793995,
"density_atomic": 0.07439100816893664,
"volume": 282.29218176893784,
"volume_molar": 8.09525359076214,
"formula_full": "Li3 Ni11 As7",
"formula_reduced": "Li3Ni11As7",
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"energy": -110.35176208,
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"updated_at": "2021-11-28T01:37:37.670000Z",
"spacegroup": 6
},
{
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