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{
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"results": [
{
"id": "mp-7876",
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"structure_string": "Ba1 Mg2 Ge2\n1.0\n-2.350260 2.350260 5.736378\n2.350260 -2.350260 5.736378\n2.350260 2.350260 -5.736378\nBa Mg Ge\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ba\n0.250000 0.750000 0.500000 Mg\n0.750000 0.250000 0.500000 Mg\n0.616216 0.616216 0.000000 Ge\n0.383784 0.383784 0.000000 Ge\n",
"nsites": 5,
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{
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"structure_string": "Ba2 Mg2 Ge2\n1.0\n4.697537 0.000000 0.000000\n0.000000 4.697537 0.000000\n0.000000 0.000000 7.955978\nBa Mg Ge\n2 2 2\ndirect\n0.000000 0.500000 0.336725 Ba\n0.500000 0.000000 0.663275 Ba\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.000000 Mg\n0.000000 0.500000 0.792930 Ge\n0.500000 0.000000 0.207070 Ge\n",
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"updated_at": "2021-11-28T01:37:56.141000Z",
"spacegroup": 129
},
{
"id": "mp-1228121",
"created_at": "2022-09-04T14:47:05.209858Z",
"structure_string": "Ba5 Mg18 Ge13\n1.0\n7.368808 -12.763150 0.000000\n7.368808 12.763150 0.000000\n0.000000 0.000000 4.541461\nBa Mg Ge\n5 18 13\ndirect\n0.333333 0.666667 0.999900 Ba\n0.666667 0.333333 0.999900 Ba\n0.817665 0.000000 0.496421 Ba\n0.000000 0.817665 0.496421 Ba\n0.182335 0.182335 0.496421 Ba\n0.442048 0.000000 0.000235 Mg\n0.000000 0.442048 0.000235 Mg\n0.557952 0.557952 0.000235 Mg\n0.516219 0.877133 0.499883 Mg\n0.122867 0.639087 0.499883 Mg\n0.360913 0.483781 0.499883 Mg\n0.639087 0.122867 0.499883 Mg\n0.483781 0.360913 0.499883 Mg\n0.877133 0.516219 0.499883 Mg\n0.823619 0.197622 0.999748 Mg\n0.802378 0.625997 0.999748 Mg\n0.374003 0.176381 0.999748 Mg\n0.625997 0.802378 0.999748 Mg\n0.176381 0.374003 0.999748 Mg\n0.197622 0.823619 0.999748 Mg\n0.280229 0.000000 0.500479 Mg\n0.000000 0.280229 0.500479 Mg\n0.719771 0.719771 0.500479 Mg\n0.630681 0.000000 0.999118 Ge\n0.000000 0.630681 0.999118 Ge\n0.369319 0.369319 0.999118 Ge\n0.521907 0.689643 0.499989 Ge\n0.310357 0.832264 0.499989 Ge\n0.167736 0.478093 0.499989 Ge\n0.832264 0.310357 0.499989 Ge\n0.478093 0.167736 0.499989 Ge\n0.689643 0.521907 0.499989 Ge\n0.172776 0.000000 0.002743 Ge\n0.000000 0.172776 0.002743 Ge\n0.827224 0.827224 0.002743 Ge\n0.000000 0.000000 0.911806 Ge\n",
"nsites": 36,
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"elements": [
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"density": 4.020799119350925,
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"volume": 854.2415643405491,
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"formula_full": "Ba5 Mg18 Ge13",
"formula_reduced": "Ba5Mg18Ge13",
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"updated_at": "2021-11-28T01:37:54.610000Z",
"spacegroup": 157
},
{
"id": "mp-1019521",
"created_at": "2022-09-04T14:47:28.761740Z",
"structure_string": "Ba12 Mg4 Ge4 N16\n1.0\n6.297235 0.000000 0.000000\n0.000000 10.254363 0.000000\n0.000000 0.000000 10.702427\nBa Mg Ge N\n12 4 4 16\ndirect\n0.114503 0.589740 0.344417 Ba\n0.385497 0.589740 0.655583 Ba\n0.114503 0.910260 0.155583 Ba\n0.385497 0.910260 0.844417 Ba\n0.885497 0.410260 0.655583 Ba\n0.614503 0.410260 0.344417 Ba\n0.885497 0.089740 0.844417 Ba\n0.614503 0.089740 0.155583 Ba\n0.750000 0.091145 0.500000 Ba\n0.750000 0.408855 0.000000 Ba\n0.250000 0.908855 0.500000 Ba\n0.250000 0.591145 0.000000 Ba\n0.661872 0.750000 0.250000 Mg\n0.838128 0.750000 0.750000 Mg\n0.338128 0.250000 0.750000 Mg\n0.161872 0.250000 0.250000 Mg\n0.750000 0.767268 0.500000 Ge\n0.750000 0.732732 0.000000 Ge\n0.250000 0.232732 0.500000 Ge\n0.250000 0.267268 0.000000 Ge\n0.527241 0.667061 0.416393 N\n0.972759 0.667061 0.583607 N\n0.527241 0.832939 0.083607 N\n0.972759 0.832939 0.916393 N\n0.472759 0.332939 0.583607 N\n0.027241 0.332939 0.416393 N\n0.472759 0.167061 0.916393 N\n0.027241 0.167061 0.083607 N\n0.868238 0.633283 0.135272 N\n0.631762 0.633283 0.864728 N\n0.868238 0.866717 0.364728 N\n0.631762 0.866717 0.635272 N\n0.131762 0.366717 0.864728 N\n0.368238 0.366717 0.135272 N\n0.131762 0.133284 0.635272 N\n0.368238 0.133284 0.364728 N\n",
"nsites": 36,
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"elements": [
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"Ge",
"N"
],
"chemical_system": "Ba-Ge-Mg-N",
"density": 5.429756978596064,
"density_atomic": 0.0520908733368487,
"volume": 691.0999507956774,
"volume_molar": 11.560836619224009,
"formula_full": "Ba12 Mg4 Ge4 N16",
"formula_reduced": "Ba3MgGeN4",
"formula_anonymous": "ABC3D4",
"energy": -207.13076346,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:38:07.470000Z",
"spacegroup": 52
},
{
"id": "mp-1190545",
"created_at": "2022-09-04T14:42:02.568294Z",
"structure_string": "Ba4 Mg2 Ge4 O14\n1.0\n8.497925 0.000000 0.000000\n0.000000 8.497925 0.000000\n0.000000 0.000000 5.628839\nBa Mg Ge O\n4 2 4 14\ndirect\n0.334846 0.834846 0.508580 Ba\n0.165154 0.334846 0.491420 Ba\n0.665154 0.165154 0.508580 Ba\n0.834846 0.665154 0.491420 Ba\n0.500000 0.500000 0.000000 Mg\n0.000000 0.000000 0.000000 Mg\n0.140995 0.640995 0.958228 Ge\n0.359005 0.140995 0.041772 Ge\n0.859005 0.359005 0.958228 Ge\n0.640995 0.859005 0.041772 Ge\n0.500000 0.000000 0.161474 O\n0.000000 0.500000 0.838526 O\n0.139048 0.639048 0.268381 O\n0.360952 0.139048 0.731619 O\n0.860952 0.360952 0.268381 O\n0.639048 0.860952 0.731619 O\n0.316594 0.579484 0.814768 O\n0.183406 0.079484 0.185232 O\n0.683406 0.420516 0.814768 O\n0.816594 0.920516 0.185232 O\n0.579484 0.683406 0.185232 O\n0.920516 0.183406 0.814768 O\n0.420516 0.316594 0.185232 O\n0.079484 0.816594 0.814768 O\n",
"nsites": 24,
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"elements": [
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"Ge",
"O"
],
"chemical_system": "Ba-Ge-Mg-O",
"density": 4.544568302214437,
"density_atomic": 0.05904275680448768,
"volume": 406.485084689945,
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"formula_full": "Ba4 Mg2 Ge4 O14",
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"formula_anonymous": "AB2C2D7",
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"updated_at": "2021-11-28T01:35:36.023000Z",
"spacegroup": 113
},
{
"id": "mp-1233553",
"created_at": "2022-09-04T14:41:27.446056Z",
"structure_string": "Ba4 Mg1 Ge4 O12\n1.0\n4.783168 0.067905 -0.047536\n0.078953 6.070886 -0.206250\n-0.166349 -0.470051 13.289996\nBa Mg Ge O\n4 1 4 12\ndirect\n0.214559 0.757220 0.835739 Ba\n0.747513 0.675706 0.136228 Ba\n0.679797 0.294869 0.681614 Ba\n0.184192 0.130000 0.323706 Ba\n0.164783 0.479554 0.533276 Mg\n0.791976 0.246241 0.928382 Ge\n0.302127 0.186861 0.079050 Ge\n0.244593 0.949954 0.580882 Ge\n0.718372 0.741217 0.434217 Ge\n0.722235 0.518499 0.896800 O\n0.247226 0.924331 0.121121 O\n0.329691 0.184733 0.509837 O\n0.859194 0.470113 0.428314 O\n0.720215 0.034026 0.836627 O\n0.235621 0.408074 0.167569 O\n0.165043 0.493733 0.680791 O\n0.724606 0.876645 0.320936 O\n0.360656 0.727642 0.474752 O\n0.866033 0.896613 0.542971 O\n0.677456 0.202819 0.055098 O\n0.169112 0.217815 0.952496 O\n",
"nsites": 21,
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"elements": [
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"volume": 385.3369205180169,
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"formula_full": "Ba4 Mg1 Ge4 O12",
"formula_reduced": "Ba4Mg(GeO3)4",
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"updated_at": "2021-11-28T01:35:21.758000Z",
"spacegroup": 1
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{
"id": "mp-22412",
"created_at": "2022-09-04T14:41:11.897069Z",
"structure_string": "Ba1 Mn2 Ge2\n1.0\n-2.143957 2.143957 6.094076\n2.143957 -2.143957 6.094076\n2.143957 2.143957 -6.094076\nBa Mn Ge\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ba\n0.750000 0.250000 0.500000 Mn\n0.250000 0.750000 0.500000 Mn\n0.648058 0.648058 0.000000 Ge\n0.351942 0.351942 0.000000 Ge\n",
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"formula_full": "Ba1 Mn2 Ge2",
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"spacegroup": 139
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{
"id": "mp-20639",
"created_at": "2022-09-04T14:42:03.788242Z",
"structure_string": "Ba2 Mn2 Ge2\n1.0\n4.733845 0.000000 0.000000\n0.000000 4.733845 0.000000\n0.000000 0.000000 8.142848\nBa Mn Ge\n2 2 2\ndirect\n0.000000 0.500000 0.669595 Ba\n0.500000 0.000000 0.330405 Ba\n0.500000 0.500000 0.000000 Mn\n0.000000 0.000000 0.000000 Mn\n0.500000 0.000000 0.823239 Ge\n0.000000 0.500000 0.176761 Ge\n",
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"formula_full": "Ba2 Mn2 Ge2",
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"updated_at": "2021-11-28T01:35:31.462000Z",
"spacegroup": 129
},
{
"id": "mp-1192147",
"created_at": "2022-09-04T14:42:22.747751Z",
"structure_string": "Ba8 Mn4 Ge8 O28\n1.0\n8.622914 -0.000024 -0.000021\n-0.000024 8.622923 -0.000010\n-0.000027 -0.000013 11.231533\nBa Mn Ge O\n8 4 8 28\ndirect\n0.334473 0.165526 0.253968 Ba\n0.334475 0.165526 0.753965 Ba\n0.165524 0.665524 0.246032 Ba\n0.165530 0.665522 0.746034 Ba\n0.665523 0.834473 0.253968 Ba\n0.665527 0.834483 0.753969 Ba\n0.834471 0.334476 0.246033 Ba\n0.834476 0.334474 0.746036 Ba\n0.499896 0.499982 0.500023 Mn\n0.000024 0.999924 0.000052 Mn\n0.500041 0.500105 0.999982 Mn\n0.000099 0.000017 0.499970 Mn\n0.139314 0.360686 0.477048 Ge\n0.139308 0.360689 0.977049 Ge\n0.360680 0.860687 0.022950 Ge\n0.360686 0.860683 0.522950 Ge\n0.860690 0.639308 0.477050 Ge\n0.860687 0.639312 0.977048 Ge\n0.639311 0.139307 0.022950 Ge\n0.639306 0.139312 0.522949 Ge\n0.500001 0.999999 0.082797 O\n0.500000 0.000001 0.582796 O\n0.999997 0.500002 0.417203 O\n0.000002 0.499998 0.917203 O\n0.139228 0.360768 0.132452 O\n0.139229 0.360768 0.632453 O\n0.360767 0.860766 0.367547 O\n0.360768 0.860768 0.867547 O\n0.860766 0.639229 0.132452 O\n0.860767 0.639231 0.632452 O\n0.639230 0.139230 0.367547 O\n0.639230 0.139231 0.867547 O\n0.311152 0.421565 0.402567 O\n0.311143 0.421562 0.902567 O\n0.188844 0.921563 0.097430 O\n0.188853 0.921563 0.597431 O\n0.688852 0.578437 0.402565 O\n0.688857 0.578438 0.902564 O\n0.811149 0.078433 0.097430 O\n0.811141 0.078439 0.597434 O\n0.578435 0.311143 0.097431 O\n0.578434 0.311151 0.597430 O\n0.921560 0.811139 0.402565 O\n0.921564 0.811153 0.902570 O\n0.421559 0.688857 0.097434 O\n0.421567 0.688844 0.597429 O\n0.078434 0.188853 0.402566 O\n0.078435 0.188850 0.902567 O\n",
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"volume": 835.1175302076762,
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"formula_full": "Ba8 Mn4 Ge8 O28",
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"spacegroup": 113
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{
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}