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{
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"results": [
{
"id": "mp-562226",
"created_at": "2022-09-04T14:41:27.374549Z",
"structure_string": "Ba8 Nb6 Co1 O24\n1.0\n2.937732 -5.088301 0.000000\n2.937732 5.088301 0.000000\n0.000000 0.000000 19.206863\nBa Nb Co O\n8 6 1 24\ndirect\n0.666667 0.333333 0.317319 Ba\n0.666667 0.333333 0.938398 Ba\n0.333333 0.666667 0.061602 Ba\n0.333333 0.666667 0.682681 Ba\n0.333333 0.666667 0.455820 Ba\n0.666667 0.333333 0.544180 Ba\n0.000000 0.000000 0.814070 Ba\n0.000000 0.000000 0.185930 Ba\n0.000000 0.000000 0.385205 Nb\n0.666667 0.333333 0.746922 Nb\n0.000000 0.000000 0.614795 Nb\n0.333333 0.666667 0.879190 Nb\n0.333333 0.666667 0.253078 Nb\n0.666667 0.333333 0.120810 Nb\n0.000000 0.000000 0.000000 Co\n0.168839 0.831161 0.307076 O\n0.337677 0.168839 0.692924 O\n0.164043 0.835957 0.570535 O\n0.835957 0.164043 0.429465 O\n0.498890 0.501110 0.186745 O\n0.501110 0.498890 0.813255 O\n0.501110 0.002220 0.813255 O\n0.997780 0.498890 0.813255 O\n0.002220 0.501110 0.186745 O\n0.498890 0.997780 0.186745 O\n0.172015 0.827985 0.934866 O\n0.328086 0.164043 0.429465 O\n0.671914 0.835957 0.570535 O\n0.168839 0.337677 0.307076 O\n0.835957 0.671914 0.429465 O\n0.827985 0.655970 0.065134 O\n0.831161 0.662323 0.692924 O\n0.662323 0.831161 0.307076 O\n0.344030 0.172015 0.065134 O\n0.827985 0.172015 0.065134 O\n0.164043 0.328086 0.570535 O\n0.172015 0.344030 0.934866 O\n0.655970 0.827985 0.934866 O\n0.831161 0.168839 0.692924 O\n",
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},
{
"id": "mp-1246254",
"created_at": "2022-09-04T14:43:52.423294Z",
"structure_string": "Ba32 Mn12 N36\n1.0\n8.069799 0.000000 0.083312\n0.000000 11.283158 0.000000\n-5.401665 0.000000 19.174439\nBa Mn N\n32 12 36\ndirect\n0.518780 0.874173 0.077480 Ba\n0.481220 0.374173 0.422520 Ba\n0.481220 0.125827 0.922520 Ba\n0.518780 0.625827 0.577480 Ba\n0.514312 0.126311 0.586020 Ba\n0.485688 0.626311 0.913980 Ba\n0.485688 0.873689 0.413980 Ba\n0.514312 0.373689 0.086020 Ba\n0.718830 0.861750 0.721283 Ba\n0.281170 0.361750 0.778717 Ba\n0.281170 0.138250 0.278717 Ba\n0.718830 0.638250 0.221283 Ba\n0.739261 0.385151 0.730716 Ba\n0.260739 0.885151 0.769284 Ba\n0.260739 0.614849 0.269284 Ba\n0.739261 0.114849 0.230716 Ba\n0.793431 0.374635 0.942525 Ba\n0.206569 0.874635 0.557475 Ba\n0.206569 0.625365 0.057475 Ba\n0.793431 0.125365 0.442525 Ba\n0.937368 0.127100 0.855761 Ba\n0.062632 0.627100 0.644239 Ba\n0.062632 0.872900 0.144239 Ba\n0.937368 0.372900 0.355761 Ba\n0.002617 0.124788 0.646971 Ba\n0.997383 0.624788 0.853029 Ba\n0.997383 0.875212 0.353029 Ba\n0.002617 0.375212 0.146971 Ba\n0.185333 0.369682 0.549647 Ba\n0.814667 0.869682 0.950353 Ba\n0.814667 0.630318 0.450353 Ba\n0.185333 0.130318 0.049647 Ba\n0.554271 0.139297 0.755097 Mn\n0.445729 0.639297 0.744903 Mn\n0.445729 0.860703 0.244903 Mn\n0.554271 0.360703 0.255097 Mn\n0.798555 0.873566 0.564398 Mn\n0.201445 0.373566 0.935602 Mn\n0.201445 0.126434 0.435602 Mn\n0.798555 0.626434 0.064398 Mn\n0.793137 0.376609 0.567541 Mn\n0.206863 0.876609 0.932459 Mn\n0.206863 0.623391 0.432459 Mn\n0.793137 0.123391 0.067541 Mn\n0.584862 0.376079 0.574305 N\n0.415138 0.876079 0.925695 N\n0.415138 0.623921 0.425695 N\n0.584862 0.123921 0.074305 N\n0.603562 0.241288 0.822357 N\n0.396438 0.741288 0.677643 N\n0.396438 0.758712 0.177643 N\n0.603562 0.258712 0.322357 N\n0.832653 0.121806 0.985534 N\n0.167347 0.621806 0.514466 N\n0.167347 0.878194 0.014466 N\n0.832653 0.378194 0.485534 N\n0.590724 0.878300 0.568772 N\n0.409276 0.378300 0.931228 N\n0.409276 0.121700 0.431228 N\n0.590724 0.621700 0.068772 N\n0.732369 0.113303 0.721529 N\n0.267631 0.613303 0.778471 N\n0.267631 0.886697 0.278471 N\n0.732369 0.386697 0.221529 N\n0.969690 0.379382 0.640250 N\n0.030310 0.879382 0.859750 N\n0.030310 0.620618 0.359750 N\n0.969690 0.120618 0.140250 N\n0.036348 0.372411 0.857987 N\n0.963652 0.872411 0.642013 N\n0.963652 0.627589 0.142013 N\n0.036348 0.127589 0.357987 N\n0.153186 0.126635 0.514788 N\n0.846814 0.626635 0.985212 N\n0.846814 0.873365 0.485212 N\n0.153186 0.373365 0.014788 N\n0.345500 0.123445 0.705544 N\n0.654500 0.623445 0.794456 N\n0.654500 0.876555 0.294456 N\n0.345500 0.376555 0.205544 N\n",
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"elements": [
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],
"chemical_system": "Ba-Mn-N",
"density": 5.270931113218589,
"density_atomic": 0.04568910776422192,
"volume": 1750.9643745471901,
"volume_molar": 13.180692411585676,
"formula_full": "Ba32 Mn12 N36",
"formula_reduced": "Ba8(MnN3)3",
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"energy": -535.5949501499999,
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"updated_at": "2021-11-28T01:36:22.575000Z",
"spacegroup": 14
},
{
"id": "mp-760130",
"created_at": "2022-09-04T14:45:17.286553Z",
"structure_string": "Ba8 Mn8 O23\n1.0\n2.882825 -5.030896 0.000000\n2.882825 5.030896 0.000000\n0.000000 0.000000 19.415133\nBa Mn O\n8 8 23\ndirect\n0.668564 0.331436 0.862550 Ba\n0.667139 0.332861 0.623487 Ba\n0.995977 0.004023 0.000000 Ba\n0.667139 0.332861 0.376513 Ba\n0.668564 0.331436 0.137450 Ba\n0.332215 0.667785 0.254528 Ba\n0.333827 0.666173 0.500000 Ba\n0.332215 0.667785 0.745472 Ba\n0.997081 0.002919 0.306720 Mn\n0.997474 0.002526 0.824560 Mn\n0.997081 0.002919 0.693280 Mn\n0.000254 0.999746 0.564208 Mn\n0.000254 0.999746 0.435792 Mn\n0.997474 0.002526 0.175440 Mn\n0.325661 0.674339 0.071922 Mn\n0.325661 0.674339 0.928078 Mn\n0.299025 0.149712 0.500000 O\n0.291927 0.152410 0.755723 O\n0.291927 0.152410 0.244277 O\n0.847590 0.708073 0.755723 O\n0.847590 0.708073 0.244277 O\n0.850288 0.700975 0.500000 O\n0.846832 0.153168 0.754074 O\n0.846832 0.153168 0.245926 O\n0.057879 0.506380 0.000000 O\n0.147292 0.852708 0.371757 O\n0.147292 0.852708 0.628243 O\n0.157588 0.842412 0.874623 O\n0.157588 0.842412 0.125377 O\n0.851772 0.148228 0.500000 O\n0.149863 0.298992 0.627139 O\n0.149863 0.298992 0.372861 O\n0.493620 0.942121 0.000000 O\n0.174381 0.331089 0.879318 O\n0.174381 0.331089 0.120682 O\n0.668911 0.825619 0.879318 O\n0.668911 0.825619 0.120682 O\n0.701008 0.850137 0.627139 O\n0.701008 0.850137 0.372861 O\n",
"nsites": 39,
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"elements": [
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],
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"density": 5.62033611563625,
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"volume": 563.1628327666706,
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"formula_full": "Ba8 Mn8 O23",
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"formula_anonymous": "A8B8C23",
"energy": -299.33666093,
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"spacegroup": 38
},
{
"id": "mp-694888",
"created_at": "2022-09-04T14:47:07.099128Z",
"structure_string": "Ba8 Mn8 O21\n1.0\n9.575370 0.000000 0.000000\n0.000000 5.791878 0.000000\n0.000000 0.062871 10.075923\nBa Mn O\n8 8 21\ndirect\n0.758615 0.992206 0.997416 Ba\n0.500000 0.510025 0.169386 Ba\n0.278853 0.492427 0.505801 Ba\n0.000000 0.007237 0.330684 Ba\n0.500000 0.993331 0.662981 Ba\n0.241385 0.992206 0.997416 Ba\n0.721147 0.492427 0.505801 Ba\n0.000000 0.493053 0.837186 Ba\n0.147858 0.496903 0.163101 Mn\n0.852142 0.496903 0.163101 Mn\n0.639151 0.997568 0.333290 Mn\n0.143630 0.020246 0.666163 Mn\n0.360849 0.997568 0.333290 Mn\n0.856370 0.020246 0.666163 Mn\n0.640907 0.518548 0.828339 Mn\n0.359093 0.518548 0.828339 Mn\n0.246100 0.249444 0.259559 O\n0.000000 0.278806 0.113310 O\n0.733730 0.485764 0.997122 O\n0.000000 0.714113 0.110002 O\n0.754955 0.746834 0.258126 O\n0.228626 0.748187 0.735811 O\n0.771374 0.748187 0.735811 O\n0.245045 0.746834 0.258126 O\n0.500000 0.777247 0.404673 O\n0.500000 0.003764 0.186708 O\n0.753859 0.989056 0.494521 O\n0.246141 0.989056 0.494521 O\n0.000000 0.994100 0.806694 O\n0.500000 0.213800 0.407326 O\n0.000000 0.234623 0.583514 O\n0.753900 0.249444 0.259559 O\n0.730089 0.246750 0.762331 O\n0.269911 0.246750 0.762331 O\n0.500000 0.497225 0.683851 O\n0.266270 0.485764 0.997122 O\n0.500000 0.734971 0.905551 O\n",
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"elements": [
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"formula_full": "Ba8 Mn8 O21",
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},
{
"id": "mp-1228330",
"created_at": "2022-09-04T14:39:13.158921Z",
"structure_string": "Ba8 Mn6 Co2 Cl1 O22\n1.0\n2.907669 -5.033539 0.000000\n2.907669 5.033539 0.000000\n0.000000 0.000000 19.898260\nBa Mn Co Cl O\n8 6 2 1 22\ndirect\n0.000076 0.999924 0.382480 Ba\n0.000076 0.999924 0.617520 Ba\n0.000648 0.999352 0.847213 Ba\n0.000648 0.999352 0.152787 Ba\n0.333059 0.666941 0.265496 Ba\n0.333059 0.666941 0.734504 Ba\n0.333342 0.666658 0.500000 Ba\n0.669972 0.330028 0.000000 Ba\n0.667349 0.332651 0.180597 Mn\n0.667349 0.332651 0.819403 Mn\n0.666307 0.333693 0.310342 Mn\n0.666307 0.333693 0.689658 Mn\n0.666716 0.333284 0.437065 Mn\n0.666716 0.333284 0.562935 Mn\n0.334857 0.665143 0.090219 Co\n0.334857 0.665143 0.909781 Co\n0.994792 0.005208 0.000000 Cl\n0.371986 0.186564 0.251120 O\n0.813470 0.186530 0.250808 O\n0.813436 0.628014 0.251120 O\n0.371986 0.186564 0.748880 O\n0.813470 0.186530 0.749192 O\n0.813436 0.628014 0.748880 O\n0.506225 0.493775 0.127491 O\n0.508492 0.016126 0.128304 O\n0.983874 0.491508 0.128304 O\n0.506225 0.493775 0.872509 O\n0.508492 0.016126 0.871696 O\n0.983874 0.491508 0.871696 O\n0.963213 0.481509 0.375820 O\n0.518294 0.481706 0.375869 O\n0.518491 0.036787 0.375820 O\n0.963213 0.481509 0.624180 O\n0.518294 0.481706 0.624131 O\n0.518491 0.036787 0.624180 O\n0.369745 0.184901 0.500000 O\n0.815234 0.184766 0.500000 O\n0.815099 0.630255 0.500000 O\n0.310160 0.689840 0.000000 O\n",
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"formula_full": "Ba8 Mn6 Co2 Cl1 O22",
"formula_reduced": "Ba8Mn6Co2ClO22",
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"energy": -289.05701978,
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"spacegroup": 38
},
{
"id": "mp-1245975",
"created_at": "2022-09-04T14:40:35.062508Z",
"structure_string": "Ba8 Mn3 N8\n1.0\n10.421928 0.010862 -0.000284\n1.546663 5.474045 0.000000\n2.169018 -0.612844 7.640767\nBa Mn N\n8 3 8\ndirect\n0.058055 0.970973 0.726100 Ba\n0.941945 0.029027 0.273900 Ba\n0.665423 0.667288 0.469184 Ba\n0.334577 0.332712 0.530816 Ba\n0.799351 0.600325 0.945280 Ba\n0.200649 0.399675 0.054720 Ba\n0.402587 0.798706 0.195281 Ba\n0.597413 0.201294 0.804719 Ba\n0.000000 0.500000 0.500000 Mn\n0.370505 0.814748 0.798200 Mn\n0.629495 0.185252 0.201800 Mn\n0.221064 0.889468 0.977795 N\n0.778936 0.110532 0.022205 N\n0.357194 0.821403 0.587923 N\n0.642806 0.178597 0.412077 N\n0.535335 0.732332 0.832952 N\n0.464665 0.267668 0.167048 N\n0.956445 0.521778 0.304745 N\n0.043555 0.478222 0.695255 N\n",
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"formula_full": "Ba8 Mn3 N8",
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},
{
"id": "mp-1214446",
"created_at": "2022-09-04T14:47:12.547259Z",
"structure_string": "Ba8 Lu3 Pt4 O18\n1.0\n8.393769 0.000000 0.000000\n0.000000 8.393769 0.000000\n0.000000 0.000000 8.393769\nBa Lu Pt O\n8 3 4 18\ndirect\n0.238039 0.238039 0.238039 Ba\n0.761961 0.761961 0.761961 Ba\n0.761961 0.761961 0.238039 Ba\n0.761961 0.238039 0.761961 Ba\n0.238039 0.238039 0.761961 Ba\n0.238039 0.761961 0.238039 Ba\n0.238039 0.761961 0.761961 Ba\n0.761961 0.238039 0.238039 Ba\n0.500000 0.000000 0.000000 Lu\n0.000000 0.500000 0.000000 Lu\n0.000000 0.000000 0.500000 Lu\n0.000000 0.000000 0.000000 Pt\n0.000000 0.500000 0.500000 Pt\n0.500000 0.000000 0.500000 Pt\n0.500000 0.500000 0.000000 Pt\n0.241617 0.000000 0.000000 O\n0.758383 0.000000 0.000000 O\n0.000000 0.241617 0.000000 O\n0.000000 0.758383 0.000000 O\n0.000000 0.000000 0.241617 O\n0.000000 0.000000 0.758383 O\n0.258754 0.500000 0.000000 O\n0.741246 0.500000 0.000000 O\n0.000000 0.258754 0.500000 O\n0.500000 0.258754 0.000000 O\n0.000000 0.741246 0.500000 O\n0.500000 0.741246 0.000000 O\n0.500000 0.000000 0.258754 O\n0.258754 0.000000 0.500000 O\n0.500000 0.000000 0.741246 O\n0.741246 0.000000 0.500000 O\n0.000000 0.500000 0.258754 O\n0.000000 0.500000 0.741246 O\n",
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"O"
],
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"volume": 591.3860000771765,
"volume_molar": 10.792150715024631,
"formula_full": "Ba8 Lu3 Pt4 O18",
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