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{
"id": "mp-4387",
"created_at": "2022-09-04T14:41:25.254150Z",
"structure_string": "Sr4 Zr4 O12\n1.0\n5.847091 0.000000 0.000000\n0.000000 5.912328 0.000000\n0.000000 0.000000 8.298295\nSr Zr O\n4 4 12\ndirect\n0.007342 0.532963 0.250000 Sr\n0.507342 0.967037 0.750000 Sr\n0.492658 0.032963 0.250000 Sr\n0.992658 0.467037 0.750000 Sr\n0.000000 0.000000 0.000000 Zr\n0.500000 0.500000 0.000000 Zr\n0.500000 0.500000 0.500000 Zr\n0.000000 0.000000 0.500000 Zr\n0.212725 0.286904 0.459124 O\n0.712725 0.213096 0.540876 O\n0.287275 0.786904 0.040876 O\n0.787275 0.713096 0.959124 O\n0.787275 0.713096 0.540876 O\n0.287275 0.786904 0.459124 O\n0.712725 0.213096 0.959124 O\n0.212725 0.286904 0.040876 O\n0.922607 0.978916 0.250000 O\n0.422607 0.521084 0.750000 O\n0.577393 0.478916 0.250000 O\n0.077393 0.021084 0.750000 O\n",
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{
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"volume": 391.17953872103993,
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"formula_full": "Mn6 Tl6 O18",
"formula_reduced": "MnTlO3",
"formula_anonymous": "ABC3",
"energy": -204.05632446,
"energy_per_atom": -6.801877482,
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"updated_at": "2021-11-28T01:35:15.692000Z",
"spacegroup": 185
},
{
"id": "mp-1218426",
"created_at": "2022-09-04T14:41:25.274141Z",
"structure_string": "Sr3 Mn1 Ru1 O7\n1.0\n-1.975928 1.975928 10.232647\n1.975928 -1.975928 10.232647\n1.975928 1.975928 -10.232647\nSr Mn Ru O\n3 1 1 7\ndirect\n0.686152 0.686152 0.000000 Sr\n0.318972 0.318972 0.000000 Sr\n0.493184 0.493184 0.000000 Sr\n0.899963 0.899963 0.000000 Mn\n0.096849 0.096849 0.000000 Ru\n0.805988 0.805988 0.000000 O\n0.195381 0.195381 0.000000 O\n0.904203 0.404203 0.500000 O\n0.404203 0.904203 0.500000 O\n0.097636 0.597636 0.500000 O\n0.597636 0.097636 0.500000 O\n0.999832 0.999832 0.000000 O\n",
"nsites": 12,
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"elements": [
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"density": 5.516225748841748,
"density_atomic": 0.07509154352361222,
"volume": 159.80494522964028,
"volume_molar": 8.019732285974868,
"formula_full": "Sr3 Mn1 Ru1 O7",
"formula_reduced": "Sr3MnRuO7",
"formula_anonymous": "ABC3D7",
"energy": -88.08226963,
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"spacegroup": 107
},
{
"id": "mp-779891",
"created_at": "2022-09-04T14:41:25.278186Z",
"structure_string": "Li6 Mn5 Fe1 B6 O18\n1.0\n3.183307 0.000000 0.000000\n0.000000 8.279692 0.000000\n0.000000 0.009237 14.315932\nLi Mn Fe B O\n6 5 1 6 18\ndirect\n0.500000 0.707483 0.008804 Li\n0.500000 0.660721 0.641505 Li\n0.500000 0.634697 0.349764 Li\n0.500000 0.207165 0.508731 Li\n0.500000 0.158956 0.142277 Li\n0.500000 0.132947 0.849069 Li\n0.000000 0.826329 0.186028 Mn\n0.000000 0.808625 0.820136 Mn\n0.000000 0.365282 0.994179 Mn\n0.000000 0.325738 0.685907 Mn\n0.000000 0.307913 0.320118 Mn\n0.000000 0.862147 0.495963 Fe\n0.500000 0.999317 0.334826 B\n0.000000 0.999993 0.000029 B\n0.500000 0.998900 0.665477 B\n0.500000 0.500192 0.833139 B\n0.000000 0.501021 0.499308 B\n0.500000 0.500109 0.166688 B\n0.500000 0.986946 0.568598 O\n0.500000 0.984758 0.237655 O\n0.500000 0.862745 0.391303 O\n0.500000 0.860131 0.720016 O\n0.000000 0.845675 0.039128 O\n0.500000 0.652239 0.874573 O\n0.500000 0.650258 0.209855 O\n0.000000 0.638960 0.555988 O\n0.000000 0.518476 0.402729 O\n0.500000 0.489698 0.069798 O\n0.500000 0.486090 0.736116 O\n0.500000 0.361829 0.888501 O\n0.500000 0.360163 0.220167 O\n0.000000 0.347755 0.539480 O\n0.500000 0.152766 0.374999 O\n0.500000 0.149633 0.708298 O\n0.000000 0.135723 0.057732 O\n0.000000 0.018625 0.903115 O\n",
"nsites": 36,
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"elements": [
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"Fe",
"B",
"O"
],
"chemical_system": "B-Fe-Li-Mn-O",
"density": 3.190778010185907,
"density_atomic": 0.09540918105516359,
"volume": 377.32217803217026,
"volume_molar": 6.311909077720858,
"formula_full": "Li6 Mn5 Fe1 B6 O18",
"formula_reduced": "Li6Mn5Fe(BO3)6",
"formula_anonymous": "AB5C6D6E18",
"energy": -284.41592289,
"energy_per_atom": -7.9004423025,
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"updated_at": "2021-11-28T01:35:14.974000Z",
"spacegroup": 6
},
{
"id": "mp-1080640",
"created_at": "2022-09-04T14:41:25.280020Z",
"structure_string": "Ce13 Se26\n1.0\n9.681950 0.000000 0.000000\n-1.741130 10.494898 0.000000\n-1.071168 -2.087849 12.722259\nCe Se\n13 26\ndirect\n0.000000 0.000000 0.000000 Ce\n0.227120 0.693929 0.924837 Ce\n0.772880 0.306071 0.075163 Ce\n0.693592 0.074223 0.771689 Ce\n0.306408 0.925777 0.228311 Ce\n0.073935 0.227466 0.305293 Ce\n0.926065 0.772534 0.694707 Ce\n0.154792 0.465029 0.617118 Ce\n0.845208 0.534971 0.382882 Ce\n0.465715 0.383635 0.845831 Ce\n0.534285 0.616365 0.154169 Ce\n0.383543 0.154574 0.535413 Ce\n0.616457 0.845426 0.464587 Ce\n0.937858 0.730957 0.910678 Se\n0.062142 0.269043 0.089322 Se\n0.711404 0.034487 0.987806 Se\n0.288596 0.965513 0.012194 Se\n0.014892 0.957519 0.214396 Se\n0.985108 0.042481 0.785604 Se\n0.637167 0.805574 0.682222 Se\n0.362833 0.194426 0.317778 Se\n0.786257 0.263640 0.289209 Se\n0.213743 0.736360 0.710791 Se\n0.243739 0.656759 0.140179 Se\n0.756261 0.343241 0.859821 Se\n0.867290 0.504207 0.600834 Se\n0.132710 0.495793 0.399166 Se\n0.485916 0.347358 0.061874 Se\n0.514084 0.652642 0.938126 Se\n0.328550 0.886091 0.443822 Se\n0.671450 0.113909 0.556178 Se\n0.178209 0.425304 0.833052 Se\n0.821791 0.574696 0.166948 Se\n0.406635 0.114972 0.751167 Se\n0.593365 0.885028 0.248833 Se\n0.095676 0.196435 0.522749 Se\n0.904324 0.803565 0.477251 Se\n0.558538 0.577640 0.369909 Se\n0.441462 0.422360 0.630091 Se\n",
"nsites": 39,
"nelements": 2,
"elements": [
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],
"chemical_system": "Ce-Se",
"density": 4.97686528764225,
"density_atomic": 0.03016888897592605,
"volume": 1292.722447655296,
"volume_molar": 19.961427034338268,
"formula_full": "Ce13 Se26",
"formula_reduced": "CeSe2",
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"energy": -240.27318638000003,
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"updated_at": "2021-11-28T01:35:20.716000Z",
"spacegroup": 2
},
{
"id": "mp-961703",
"created_at": "2022-09-04T14:41:25.281827Z",
"structure_string": "Na1 Li1 Pt1\n1.0\n0.000000 3.182381 3.182381\n3.182381 0.000000 3.182381\n3.182381 3.182381 0.000000\nNa Li Pt\n1 1 1\ndirect\n0.250000 0.250000 0.250000 Na\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Pt\n",
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"volume": 64.45943794098841,
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{
"id": "mp-862629",
"created_at": "2022-09-04T14:41:25.283752Z",
"structure_string": "Sc1 Rh2 Pb1\n1.0\n0.000000 3.280569 3.280569\n3.280569 0.000000 3.280569\n3.280569 3.280569 0.000000\nSc Rh Pb\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Sc\n0.250000 0.250000 0.250000 Rh\n0.750000 0.750000 0.750000 Rh\n0.500000 0.500000 0.500000 Pb\n",
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"spacegroup": 225
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{
"id": "mp-1080577",
"created_at": "2022-09-04T14:41:25.365342Z",
"structure_string": "Ho2 Sn6\n1.0\n2.211598 -11.061885 0.000000\n2.211598 11.061885 0.000000\n0.000000 0.000000 4.432159\nHo Sn\n2 6\ndirect\n0.482222 0.517778 0.500000 Ho\n0.213395 0.786605 0.000000 Ho\n0.099253 0.900747 0.500000 Sn\n0.727676 0.272324 0.500000 Sn\n0.863839 0.136161 0.500000 Sn\n0.975866 0.024134 0.000000 Sn\n0.363143 0.636857 0.000000 Sn\n0.600607 0.399393 0.000000 Sn\n",
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"formula_full": "Ho2 Sn6",
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},
{
"id": "mp-1219042",
"created_at": "2022-09-04T14:41:25.373636Z",
"structure_string": "Sm1 Mn5 Co7\n1.0\n-2.295527 4.184324 4.186151\n2.295527 -4.184324 4.186151\n2.295527 4.184324 -4.186151\nSm Mn Co\n1 5 7\ndirect\n0.997867 0.000000 0.997867 Sm\n0.500775 0.498421 0.497054 Mn\n0.500775 0.003721 0.002355 Mn\n0.998634 0.996279 0.497054 Mn\n0.998634 0.501579 0.002355 Mn\n0.228208 0.500000 0.728208 Mn\n0.642132 0.000000 0.642132 Co\n0.359890 0.000000 0.359890 Co\n0.356923 0.358884 0.998039 Co\n0.639156 0.641116 0.998039 Co\n0.773734 0.500000 0.273734 Co\n0.771101 0.269465 0.501636 Co\n0.232171 0.730535 0.501636 Co\n",
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],
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"density": 8.647571212289082,
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"volume": 160.83575122486263,
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"formula_full": "Sm1 Mn5 Co7",
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{
"id": "mp-28001",
"created_at": "2022-09-04T14:41:25.284978Z",
"structure_string": "Lu6 B24 Rh24\n1.0\n3.753669 -11.192811 0.000000\n3.753669 11.192811 0.000000\n0.000000 0.000000 7.512710\nLu B Rh\n6 24 24\ndirect\n0.000000 0.000000 0.500000 Lu\n0.500000 0.500000 0.000000 Lu\n0.666832 0.333168 0.500000 Lu\n0.333168 0.666832 0.500000 Lu\n0.833168 0.166832 0.000000 Lu\n0.166832 0.833168 0.000000 Lu\n0.408978 0.302084 0.334258 B\n0.302084 0.408978 0.665742 B\n0.591022 0.697916 0.334258 B\n0.697916 0.591022 0.665742 B\n0.091022 0.197916 0.165742 B\n0.197916 0.091022 0.834258 B\n0.947933 0.391048 0.636329 B\n0.391048 0.947933 0.363671 B\n0.052067 0.608952 0.636329 B\n0.608952 0.052067 0.363671 B\n0.552067 0.108952 0.863671 B\n0.108952 0.552067 0.136329 B\n0.447933 0.891048 0.863671 B\n0.891048 0.447933 0.136329 B\n0.026567 0.247401 0.328028 B\n0.247401 0.026567 0.671972 B\n0.973433 0.752599 0.328028 B\n0.752599 0.973433 0.671972 B\n0.473433 0.252599 0.171972 B\n0.252599 0.473433 0.828028 B\n0.526567 0.747401 0.171972 B\n0.747401 0.526567 0.828028 B\n0.908978 0.802084 0.165742 B\n0.802084 0.908978 0.834258 B\n0.106434 0.192258 0.875989 Rh\n0.192258 0.106434 0.124011 Rh\n0.606434 0.692258 0.624011 Rh\n0.692258 0.606434 0.375989 Rh\n0.393566 0.307742 0.624011 Rh\n0.307742 0.393566 0.375989 Rh\n0.028565 0.279633 0.614352 Rh\n0.279633 0.028565 0.385648 Rh\n0.971435 0.720367 0.614352 Rh\n0.720367 0.971435 0.385648 Rh\n0.471435 0.220367 0.885648 Rh\n0.220367 0.471435 0.114352 Rh\n0.528565 0.779633 0.885648 Rh\n0.779633 0.528565 0.114352 Rh\n0.907511 0.324916 0.344051 Rh\n0.324916 0.907511 0.655949 Rh\n0.092489 0.675084 0.344051 Rh\n0.675084 0.092489 0.655949 Rh\n0.592489 0.175084 0.155949 Rh\n0.175084 0.592489 0.844051 Rh\n0.407511 0.824916 0.155949 Rh\n0.824916 0.407511 0.844051 Rh\n0.807742 0.893566 0.124011 Rh\n0.893566 0.807742 0.875989 Rh\n",
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],
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"formula_full": "Lu6 B24 Rh24",
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{
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],
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{
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}