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{
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{
"id": "mp-1233543",
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"structure_string": "Rb2 Mg1 Nb2 Te2 O12\n1.0\n-5.022848 0.390009 -5.563856\n5.386843 -5.474747 0.022864\n-5.740775 -5.840172 1.112449\nRb Mg Nb Te O\n2 1 2 2 12\ndirect\n0.903709 0.410781 0.218047 Rb\n0.258142 0.585286 0.665594 Rb\n0.227275 0.112563 0.264513 Mg\n0.498842 0.502175 0.014586 Nb\n0.478427 0.974827 0.013516 Nb\n0.862765 0.937754 0.620313 Te\n0.006865 0.013672 0.992635 Te\n0.940845 0.981742 0.237343 O\n0.556504 0.283109 0.004601 O\n0.228435 0.938623 0.945565 O\n0.327852 0.402270 0.258549 O\n0.228373 0.310334 0.942807 O\n0.327572 0.924718 0.256890 O\n0.078589 0.051339 0.731206 O\n0.391465 0.696979 0.004299 O\n0.783633 0.081029 0.012895 O\n0.677707 0.651217 0.717599 O\n0.786581 0.719777 0.019784 O\n0.677490 0.037876 0.708887 O\n",
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{
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"structure_string": "K6 Na2 Cr4 O16\n1.0\n2.982719 5.181655 0.000000\n-2.982719 5.181655 0.000000\n0.000000 0.066305 15.208589\nK Na Cr O\n6 2 4 16\ndirect\n0.672261 0.662059 0.914475 K\n0.337941 0.327739 0.585525 K\n0.327739 0.337941 0.085525 K\n0.662059 0.672261 0.414475 K\n0.017527 0.982473 0.750000 K\n0.982473 0.017527 0.250000 K\n0.000000 0.000000 0.500000 Na\n0.000000 0.000000 0.000000 Na\n0.670095 0.660861 0.635959 Cr\n0.339139 0.329905 0.864041 Cr\n0.329905 0.339139 0.364041 Cr\n0.660861 0.670095 0.135959 Cr\n0.653772 0.680187 0.743829 O\n0.319813 0.346228 0.756171 O\n0.346228 0.319813 0.256171 O\n0.680187 0.653772 0.243829 O\n0.371788 0.806614 0.593197 O\n0.193386 0.628212 0.906803 O\n0.628212 0.193386 0.406803 O\n0.806614 0.371788 0.093197 O\n0.826914 0.351775 0.603675 O\n0.648225 0.173086 0.896325 O\n0.173086 0.648225 0.396325 O\n0.351775 0.826914 0.103675 O\n0.826270 0.807216 0.596807 O\n0.192784 0.173730 0.903193 O\n0.173730 0.192784 0.403193 O\n0.807216 0.826270 0.096807 O\n",
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"elements": [
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"volume": 470.110286145173,
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"formula_full": "K6 Na2 Cr4 O16",
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"spacegroup": 15
},
{
"id": "mp-1214440",
"created_at": "2022-09-04T14:39:34.485955Z",
"structure_string": "Ba4 Li1 B3 N6\n1.0\n-3.968998 3.968998 3.968998\n3.968998 -3.968998 3.968998\n3.968998 3.968998 -3.968998\nBa Li B N\n4 1 3 6\ndirect\n0.500000 0.500000 0.500000 Ba\n0.000000 0.000000 0.500000 Ba\n0.000000 0.500000 0.000000 Ba\n0.500000 0.000000 0.000000 Ba\n0.000000 0.000000 0.000000 Li\n0.000000 0.500000 0.500000 B\n0.500000 0.000000 0.500000 B\n0.500000 0.500000 0.000000 B\n0.000000 0.328978 0.328978 N\n0.000000 0.671022 0.671022 N\n0.328978 0.000000 0.328978 N\n0.671022 0.000000 0.671022 N\n0.328978 0.328978 0.000000 N\n0.671022 0.671022 0.000000 N\n",
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"formula_full": "Ba4 Li1 B3 N6",
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},
{
"id": "mp-1521898",
"created_at": "2022-09-04T14:39:31.580646Z",
"structure_string": "Ba1 Ca1 Ce1 Ti1 O6\n1.0\n0.000000 -4.197193 -4.197193\n4.197193 0.000000 -4.197193\n4.197193 -4.197193 0.000000\nBa Ca Ce Ti O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Ca\n0.000000 0.000000 0.000000 Ce\n0.500000 0.500000 0.500000 Ti\n0.735531 0.264469 0.264469 O\n0.264469 0.735531 0.735531 O\n0.735531 0.264469 0.735531 O\n0.264469 0.735531 0.264469 O\n0.735531 0.735531 0.264469 O\n0.264469 0.264469 0.735531 O\n",
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"volume_molar": 8.905487895838757,
"formula_full": "Ba1 Ca1 Ce1 Ti1 O6",
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"formula_anonymous": "ABCDE6",
"energy": -81.81050932,
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"updated_at": "2021-11-28T01:34:25.415000Z",
"spacegroup": 216
},
{
"id": "mp-19407",
"created_at": "2022-09-04T14:39:24.186595Z",
"structure_string": "Mn2 W2 O8\n1.0\n4.885330 -0.024395 0.000000\n-0.120351 5.116692 0.000000\n0.000000 0.000000 5.853408\nMn W O\n2 2 8\ndirect\n0.500000 0.250000 0.673582 Mn\n0.500000 0.750000 0.326422 Mn\n0.000000 0.250000 0.172030 W\n0.000000 0.750000 0.827969 W\n0.746672 0.106968 0.371062 O\n0.253328 0.393032 0.371062 O\n0.253328 0.893032 0.628937 O\n0.746672 0.606968 0.628937 O\n0.790125 0.061366 0.895162 O\n0.209875 0.438634 0.895162 O\n0.209875 0.938634 0.104837 O\n0.790125 0.561366 0.104837 O\n",
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"elements": [
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],
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"formula_full": "Mn2 W2 O8",
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{
"id": "mp-768456",
"created_at": "2022-09-04T14:39:35.558123Z",
"structure_string": "Co8 S12 O48\n1.0\n8.450404 0.000000 0.000000\n0.000000 8.537112 0.000000\n0.000000 0.000000 11.833076\nCo S O\n8 12 48\ndirect\n0.968917 0.250369 0.121864 Co\n0.468917 0.749631 0.121864 Co\n0.968917 0.750369 0.378136 Co\n0.468917 0.249631 0.378136 Co\n0.031083 0.249631 0.621864 Co\n0.531083 0.750369 0.621864 Co\n0.531083 0.250369 0.878136 Co\n0.031083 0.749631 0.878136 Co\n0.250000 0.461152 0.000000 S\n0.750000 0.538848 0.000000 S\n0.605756 0.102740 0.145476 S\n0.105756 0.897260 0.145476 S\n0.105756 0.397260 0.354524 S\n0.605756 0.602740 0.354524 S\n0.750000 0.038848 0.500000 S\n0.250000 0.961152 0.500000 S\n0.394244 0.397260 0.645476 S\n0.894244 0.602740 0.645476 S\n0.894244 0.102740 0.854524 S\n0.394244 0.897260 0.854524 S\n0.569407 0.140861 0.027381 O\n0.069407 0.859139 0.027381 O\n0.365231 0.558801 0.062566 O\n0.865231 0.441199 0.062566 O\n0.169665 0.361501 0.084069 O\n0.669665 0.638499 0.084069 O\n0.104243 0.071612 0.160742 O\n0.604243 0.928388 0.160742 O\n0.763398 0.159378 0.180102 O\n0.263398 0.840622 0.180102 O\n0.981282 0.829005 0.219470 O\n0.481282 0.170995 0.219470 O\n0.981282 0.329005 0.280530 O\n0.481282 0.670995 0.280530 O\n0.763398 0.659378 0.319898 O\n0.263398 0.340622 0.319898 O\n0.604243 0.428388 0.339258 O\n0.104243 0.571612 0.339258 O\n0.669665 0.138499 0.415931 O\n0.169665 0.861501 0.415931 O\n0.365231 0.058801 0.437434 O\n0.865231 0.941199 0.437434 O\n0.569407 0.640861 0.472619 O\n0.069407 0.359139 0.472619 O\n0.430593 0.359139 0.527381 O\n0.930593 0.640861 0.527381 O\n0.134769 0.058801 0.562566 O\n0.634769 0.941199 0.562566 O\n0.830335 0.138499 0.584069 O\n0.330335 0.861501 0.584069 O\n0.895757 0.428388 0.660742 O\n0.395757 0.571612 0.660742 O\n0.236602 0.340622 0.680102 O\n0.736602 0.659378 0.680102 O\n0.518718 0.329005 0.719470 O\n0.018718 0.670995 0.719470 O\n0.018718 0.170995 0.780530 O\n0.518718 0.829005 0.780530 O\n0.736602 0.159378 0.819898 O\n0.236602 0.840622 0.819898 O\n0.395757 0.071612 0.839258 O\n0.895757 0.928388 0.839258 O\n0.330335 0.361501 0.915931 O\n0.830335 0.638499 0.915931 O\n0.634769 0.441199 0.937434 O\n0.134769 0.558801 0.937434 O\n0.930593 0.140861 0.972619 O\n0.430593 0.859139 0.972619 O\n",
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"formula_full": "Co8 S12 O48",
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{
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"created_at": "2022-09-04T14:39:33.721228Z",
"structure_string": "Li12 Gd4 O12\n1.0\n2.943963 -5.099093 0.000000\n2.943963 5.099093 0.000000\n0.000000 0.000000 10.791569\nLi Gd O\n12 4 12\ndirect\n0.943154 0.632169 0.437694 Li\n0.056846 0.689015 0.937694 Li\n0.632169 0.943154 0.937694 Li\n0.943154 0.310985 0.062306 Li\n0.689015 0.056846 0.437694 Li\n0.056846 0.367831 0.562306 Li\n0.632169 0.689015 0.562306 Li\n0.367831 0.310985 0.437694 Li\n0.310985 0.367831 0.937694 Li\n0.689015 0.632169 0.062306 Li\n0.367831 0.056846 0.062306 Li\n0.310985 0.943154 0.562306 Li\n0.666667 0.333333 0.750000 Gd\n0.333333 0.666667 0.250000 Gd\n0.000000 0.000000 0.250000 Gd\n0.000000 0.000000 0.750000 Gd\n0.960034 0.664774 0.619619 O\n0.039966 0.704741 0.119619 O\n0.960034 0.295259 0.880381 O\n0.039966 0.335226 0.380381 O\n0.704741 0.039966 0.619619 O\n0.664774 0.960034 0.119619 O\n0.295259 0.335226 0.119619 O\n0.664774 0.704741 0.380381 O\n0.335226 0.295259 0.619619 O\n0.704741 0.664774 0.880381 O\n0.335226 0.039966 0.880381 O\n0.295259 0.960034 0.380381 O\n",
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"formula_full": "Li12 Gd4 O12",
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{
"id": "mp-549869",
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"structure_string": "K4 C1 O4\n1.0\n-2.765071 2.765071 4.999889\n2.765071 -2.765071 4.999889\n2.765071 2.765071 -4.999889\nK C O\n4 1 4\ndirect\n0.653718 0.059162 0.000000 K\n0.940838 0.940838 0.594556 K\n0.059162 0.653718 0.000000 K\n0.346282 0.346282 0.405444 K\n0.500000 0.500000 0.000000 C\n0.734619 0.436674 0.000000 O\n0.436674 0.734619 0.000000 O\n0.265381 0.265381 0.702054 O\n0.563326 0.563326 0.297946 O\n",
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{
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"structure_string": "Ba8 Si4 O16\n1.0\n5.883738 0.000000 0.000000\n0.000000 7.601730 0.000000\n0.000000 0.000000 10.413367\nBa Si O\n8 4 16\ndirect\n0.250000 0.993494 0.305671 Ba\n0.750000 0.006506 0.694329 Ba\n0.250000 0.493494 0.194329 Ba\n0.750000 0.506506 0.805671 Ba\n0.250000 0.161394 0.918388 Ba\n0.750000 0.838606 0.081612 Ba\n0.250000 0.661394 0.581612 Ba\n0.750000 0.338606 0.418388 Ba\n0.250000 0.227279 0.579487 Si\n0.750000 0.772721 0.420513 Si\n0.250000 0.727279 0.920513 Si\n0.750000 0.272721 0.079487 Si\n0.519243 0.694540 0.350105 O\n0.019243 0.305460 0.649895 O\n0.980757 0.194540 0.149895 O\n0.480757 0.805460 0.850105 O\n0.480757 0.305460 0.649895 O\n0.980757 0.694540 0.350105 O\n0.019243 0.805460 0.850105 O\n0.519243 0.194540 0.149895 O\n0.250000 0.306943 0.430061 O\n0.750000 0.693057 0.569939 O\n0.250000 0.806943 0.069939 O\n0.750000 0.193057 0.930061 O\n0.750000 0.489208 0.082008 O\n0.250000 0.510792 0.917992 O\n0.750000 0.989208 0.417992 O\n0.250000 0.010792 0.582008 O\n",
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{
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