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{
"id": "mp-1031550",
"created_at": "2022-09-04T14:39:49.126478Z",
"structure_string": "Mg6 Sn1 C1 O8\n1.0\n8.713347 0.000000 0.000000\n0.000000 4.377704 0.000000\n0.000000 0.000000 4.377704\nMg Sn C O\n6 1 1 8\ndirect\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.254839 0.000000 0.500000 Mg\n0.745161 0.000000 0.500000 Mg\n0.254839 0.500000 0.000000 Mg\n0.745161 0.500000 0.000000 Mg\n0.000000 0.000000 0.000000 Sn\n0.000000 0.500000 0.500000 C\n0.261824 0.000000 0.000000 O\n0.738176 0.000000 0.000000 O\n0.260926 0.500000 0.500000 O\n0.739074 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
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{
"id": "mp-17841",
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"structure_string": "Mg8 Nb4 O18\n1.0\n2.612729 -4.525380 0.000000\n2.612729 4.525380 0.000000\n0.000000 0.000000 14.198958\nMg Nb O\n8 4 18\ndirect\n0.666667 0.333333 0.516594 Mg\n0.333333 0.666667 0.983406 Mg\n0.333333 0.666667 0.483406 Mg\n0.666667 0.333333 0.016594 Mg\n0.666667 0.333333 0.307807 Mg\n0.333333 0.666667 0.192193 Mg\n0.333333 0.666667 0.692193 Mg\n0.666667 0.333333 0.807807 Mg\n0.000000 0.000000 0.358009 Nb\n0.000000 0.000000 0.141991 Nb\n0.000000 0.000000 0.641991 Nb\n0.000000 0.000000 0.858009 Nb\n0.347567 0.028990 0.915584 O\n0.971010 0.318576 0.915584 O\n0.681424 0.652433 0.915584 O\n0.318576 0.971010 0.584416 O\n0.652433 0.681424 0.584416 O\n0.028990 0.347567 0.584416 O\n0.652433 0.971010 0.084416 O\n0.028990 0.681424 0.084416 O\n0.318576 0.347567 0.084416 O\n0.681424 0.028990 0.415584 O\n0.347567 0.318576 0.415584 O\n0.971010 0.652433 0.415584 O\n0.290196 0.000000 0.250000 O\n0.000000 0.290196 0.250000 O\n0.709804 0.709804 0.250000 O\n0.709804 0.000000 0.750000 O\n0.000000 0.709804 0.750000 O\n0.290196 0.290196 0.750000 O\n",
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"elements": [
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"formula_full": "Mg8 Nb4 O18",
"formula_reduced": "Mg4Nb2O9",
"formula_anonymous": "A2B4C9",
"energy": -235.26834967,
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{
"id": "mp-753005",
"created_at": "2022-09-04T14:39:42.661001Z",
"structure_string": "Li4 Mn4 F14\n1.0\n4.395305 3.183945 0.000000\n-4.395305 3.183945 0.000000\n0.000000 1.714324 9.671568\nLi Mn F\n4 4 14\ndirect\n0.812566 0.750406 0.706990 Li\n0.750406 0.812566 0.206990 Li\n0.249594 0.187434 0.793010 Li\n0.187434 0.249594 0.293010 Li\n0.697020 0.296069 0.035833 Mn\n0.703931 0.302980 0.464167 Mn\n0.296069 0.697020 0.535833 Mn\n0.302980 0.703931 0.964167 Mn\n0.665174 0.954120 0.571472 F\n0.885819 0.495214 0.613513 F\n0.599199 0.630128 0.873876 F\n0.954120 0.665174 0.071472 F\n0.164259 0.835741 0.750000 F\n0.495214 0.885819 0.113513 F\n0.630128 0.599199 0.373876 F\n0.369872 0.400801 0.626124 F\n0.504786 0.114181 0.886487 F\n0.835741 0.164259 0.250000 F\n0.045880 0.334826 0.928528 F\n0.400801 0.369872 0.126124 F\n0.114181 0.504786 0.386487 F\n0.334826 0.045880 0.428528 F\n",
"nsites": 22,
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"density": 3.14994421942192,
"density_atomic": 0.08127205127888734,
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"formula_full": "Li4 Mn4 F14",
"formula_reduced": "Li2Mn2F7",
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"energy": -134.49712341999998,
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{
"id": "mp-12912",
"created_at": "2022-09-04T14:40:00.358207Z",
"structure_string": "Ba2 Pr1 Ru1 O6\n1.0\n0.000000 4.315660 4.315660\n4.315660 0.000000 4.315660\n4.315660 4.315660 0.000000\nBa Pr Ru O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Ba\n0.000000 0.000000 0.000000 Pr\n0.500000 0.500000 0.500000 Ru\n0.729478 0.729478 0.270523 O\n0.729477 0.270522 0.729478 O\n0.270522 0.729478 0.270523 O\n0.729478 0.270522 0.270522 O\n0.270522 0.270522 0.729478 O\n0.270522 0.729478 0.729478 O\n",
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"elements": [
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"volume": 160.75765515925903,
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"formula_full": "Ba2 Pr1 Ru1 O6",
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"formula_anonymous": "ABC2D6",
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"updated_at": "2021-11-28T01:34:53.968000Z",
"spacegroup": 225
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{
"id": "mp-771161",
"created_at": "2022-09-04T14:39:49.280943Z",
"structure_string": "Ba12 Br8 O8\n1.0\n6.375383 0.000000 0.000000\n0.000000 11.029449 0.000000\n0.000000 0.000000 13.244943\nBa Br O\n12 8 8\ndirect\n0.250000 0.709945 0.050619 Ba\n0.250000 0.060568 0.076145 Ba\n0.750000 0.864222 0.208912 Ba\n0.250000 0.364222 0.291088 Ba\n0.750000 0.560568 0.423855 Ba\n0.750000 0.209945 0.449381 Ba\n0.250000 0.790055 0.550619 Ba\n0.250000 0.439432 0.576145 Ba\n0.750000 0.635778 0.708912 Ba\n0.250000 0.135778 0.791088 Ba\n0.750000 0.939432 0.923855 Ba\n0.750000 0.290055 0.949381 Ba\n0.750000 0.558231 0.131502 Br\n0.750000 0.185431 0.192349 Br\n0.250000 0.685431 0.307651 Br\n0.250000 0.058231 0.368498 Br\n0.750000 0.941769 0.631502 Br\n0.750000 0.314569 0.692349 Br\n0.250000 0.814569 0.807651 Br\n0.250000 0.441769 0.868498 Br\n0.000375 0.876987 0.073514 O\n0.499625 0.876987 0.073514 O\n0.999625 0.376987 0.426486 O\n0.500375 0.376987 0.426486 O\n0.000375 0.623013 0.573514 O\n0.499625 0.623013 0.573514 O\n0.500375 0.123013 0.926486 O\n0.999625 0.123013 0.926486 O\n",
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"volume": 931.3441490399786,
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"formula_full": "Ba12 Br8 O8",
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"energy": -152.60669853,
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{
"id": "mp-557154",
"created_at": "2022-09-04T14:39:49.335860Z",
"structure_string": "Na16 Ga16 O32\n1.0\n5.398047 0.000000 0.000000\n0.000000 10.782527 0.000000\n0.000000 0.000000 14.909757\nNa Ga O\n16 16 32\ndirect\n0.280149 0.484222 0.436939 Na\n0.185376 0.726842 0.810456 Na\n0.219851 0.515778 0.936939 Na\n0.185376 0.773158 0.310456 Na\n0.280149 0.015778 0.936939 Na\n0.814624 0.273158 0.189544 Na\n0.780149 0.015778 0.563061 Na\n0.719851 0.515778 0.563061 Na\n0.780149 0.484222 0.063061 Na\n0.314624 0.273158 0.310456 Na\n0.719851 0.984222 0.063061 Na\n0.814624 0.226842 0.689544 Na\n0.685376 0.726842 0.689544 Na\n0.219851 0.984222 0.436939 Na\n0.685376 0.773158 0.189544 Na\n0.314624 0.226842 0.810456 Na\n0.195758 0.722603 0.562091 Ga\n0.195758 0.777397 0.062091 Ga\n0.803309 0.524590 0.312897 Ga\n0.695758 0.777397 0.437909 Ga\n0.696691 0.024590 0.312897 Ga\n0.196691 0.024590 0.187103 Ga\n0.695758 0.722603 0.937909 Ga\n0.804242 0.277397 0.437909 Ga\n0.696691 0.475410 0.812897 Ga\n0.803309 0.975410 0.812897 Ga\n0.196691 0.475410 0.687103 Ga\n0.303309 0.524590 0.187103 Ga\n0.304242 0.277397 0.062091 Ga\n0.303309 0.975410 0.687103 Ga\n0.304242 0.222603 0.562091 Ga\n0.804242 0.222603 0.937909 Ga\n0.276880 0.804680 0.668319 O\n0.133428 0.020533 0.791074 O\n0.366572 0.520533 0.791074 O\n0.866572 0.520533 0.708926 O\n0.792990 0.942836 0.417649 O\n0.633428 0.479467 0.208926 O\n0.207010 0.442836 0.082351 O\n0.352100 0.727729 0.956423 O\n0.792990 0.557164 0.917649 O\n0.366572 0.979467 0.291074 O\n0.852100 0.772271 0.043577 O\n0.647900 0.272271 0.043577 O\n0.647900 0.227729 0.543577 O\n0.223120 0.195320 0.168319 O\n0.707010 0.057164 0.917649 O\n0.707010 0.442836 0.417649 O\n0.852100 0.727729 0.543577 O\n0.633428 0.020533 0.708926 O\n0.276880 0.695320 0.168319 O\n0.776880 0.804680 0.831681 O\n0.723120 0.195320 0.331681 O\n0.207010 0.057164 0.582351 O\n0.352100 0.772271 0.456423 O\n0.147900 0.272271 0.456423 O\n0.292990 0.942836 0.082351 O\n0.147900 0.227729 0.956423 O\n0.133428 0.479467 0.291074 O\n0.776880 0.695320 0.331681 O\n0.866572 0.979467 0.208926 O\n0.723120 0.304680 0.831681 O\n0.223120 0.304680 0.668319 O\n0.292990 0.557164 0.582351 O\n",
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"formula_full": "Na16 Ga16 O32",
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{
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"structure_string": "Na4 P4 O26\n1.0\n4.173362 5.706714 0.000000\n-4.173362 5.706714 0.000000\n0.000000 5.340185 11.091489\nNa P O\n4 4 26\ndirect\n0.392430 0.099214 0.763195 Na\n0.607570 0.900786 0.236805 Na\n0.900786 0.607570 0.736805 Na\n0.099214 0.392430 0.263195 Na\n0.286270 0.477854 0.866701 P\n0.713730 0.522146 0.133299 P\n0.522146 0.713730 0.633299 P\n0.477854 0.286270 0.366701 P\n0.619969 0.090345 0.346064 O\n0.380031 0.909655 0.653936 O\n0.909655 0.380031 0.153936 O\n0.090345 0.619969 0.846064 O\n0.483433 0.516567 0.750000 O\n0.516567 0.483433 0.250000 O\n0.416413 0.659950 0.538504 O\n0.583587 0.340050 0.461496 O\n0.340050 0.583587 0.961496 O\n0.659950 0.416413 0.038504 O\n0.309613 0.250421 0.914796 O\n0.690387 0.749579 0.085204 O\n0.749579 0.690387 0.585204 O\n0.250421 0.309613 0.414796 O\n0.821332 0.078190 0.883023 O\n0.178668 0.921810 0.116977 O\n0.921810 0.178668 0.616977 O\n0.078190 0.821332 0.383023 O\n0.945301 0.191264 0.850381 O\n0.054699 0.808736 0.149619 O\n0.808736 0.054699 0.649619 O\n0.191264 0.945301 0.350381 O\n0.324622 0.498202 0.585079 O\n0.675378 0.501798 0.414921 O\n0.501798 0.675378 0.914921 O\n0.498202 0.324622 0.085079 O\n",
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{
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{
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