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{
"id": "mp-1178535",
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"structure_string": "Ba3 Y2 O6\n1.0\n-2.207437 2.207437 10.909000\n2.207437 -2.207437 10.909000\n2.207437 2.207437 -10.909000\nBa Y O\n3 2 6\ndirect\n0.683149 0.683149 0.000000 Ba\n0.500000 0.500000 0.000000 Ba\n0.316851 0.316851 0.000000 Ba\n0.898331 0.898331 0.000000 Y\n0.101669 0.101669 0.000000 Y\n0.082814 0.582814 0.500000 O\n0.417186 0.917186 0.500000 O\n0.800591 0.800591 0.000000 O\n0.199409 0.199409 0.000000 O\n0.917186 0.417186 0.500000 O\n0.582814 0.082814 0.500000 O\n",
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{
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"structure_string": "Y1 Mg6 Cu1 O8\n1.0\n8.867457 0.000000 -0.000000\n-0.000000 4.378618 0.000000\n0.000000 0.000000 4.378618\nY Mg Cu O\n1 6 1 8\ndirect\n0.000000 -0.000000 0.000000 Y\n0.500000 -0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.261931 0.000000 0.500000 Mg\n0.738069 -0.000000 0.500000 Mg\n0.261931 0.500000 -0.000000 Mg\n0.738069 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Cu\n0.260354 0.000000 -0.000000 O\n0.739646 -0.000000 0.000000 O\n0.269736 0.500000 0.500000 O\n0.730264 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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"chemical_system": "Cu-Mg-O-Y",
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"formula_full": "Y1 Mg6 Cu1 O8",
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"updated_at": "2021-11-28T01:38:00.433000Z",
"spacegroup": 123
},
{
"id": "mp-1181254",
"created_at": "2022-09-04T14:47:21.675276Z",
"structure_string": "Mn4 P4 C4 O16\n1.0\n5.385926 0.000000 0.000000\n0.000000 8.839093 0.000000\n0.000000 0.000000 9.764557\nMn P C O\n4 4 4 16\ndirect\n0.604076 0.196274 0.728919 Mn\n0.395924 0.696274 0.271081 Mn\n0.104076 0.696274 0.771081 Mn\n0.895924 0.196274 0.228919 Mn\n0.462699 0.905726 0.542076 P\n0.537301 0.405726 0.457924 P\n0.962699 0.405726 0.957924 P\n0.037301 0.905726 0.042076 P\n0.791063 0.544868 0.506488 C\n0.208937 0.044868 0.493512 C\n0.291063 0.044868 0.993512 C\n0.708937 0.544868 0.006488 C\n0.326891 0.791342 0.631584 O\n0.673109 0.291342 0.368416 O\n0.826891 0.291342 0.868416 O\n0.173109 0.791342 0.131584 O\n0.436819 0.338307 0.591164 O\n0.563181 0.838307 0.408836 O\n0.936819 0.838307 0.908836 O\n0.063181 0.338307 0.091164 O\n0.858878 0.573900 0.620862 O\n0.141122 0.073900 0.379138 O\n0.358878 0.073900 0.879138 O\n0.641122 0.573900 0.120862 O\n0.652536 0.002883 0.617359 O\n0.347464 0.502883 0.382641 O\n0.152536 0.502883 0.882641 O\n0.847464 0.002883 0.117359 O\n",
"nsites": 28,
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"elements": [
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"P",
"C",
"O"
],
"chemical_system": "C-Mn-O-P",
"density": 2.3136051405514646,
"density_atomic": 0.060233403112763394,
"volume": 464.8583435935206,
"volume_molar": 9.998008494930804,
"formula_full": "Mn4 P4 C4 O16",
"formula_reduced": "MnPCO4",
"formula_anonymous": "ABCD4",
"energy": -222.19526369,
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"updated_at": "2021-11-28T01:38:00.844000Z",
"spacegroup": 33
},
{
"id": "mp-1190981",
"created_at": "2022-09-04T14:47:21.681209Z",
"structure_string": "Sr8 Zn4 S12\n1.0\n4.096366 0.000000 0.000000\n0.000000 8.532385 0.000000\n0.000000 0.000000 16.522027\nSr Zn S\n8 4 12\ndirect\n0.750000 0.240760 0.541863 Sr\n0.250000 0.759240 0.458137 Sr\n0.250000 0.259240 0.041863 Sr\n0.750000 0.740760 0.958137 Sr\n0.250000 0.419780 0.784882 Sr\n0.750000 0.580220 0.215118 Sr\n0.750000 0.080220 0.284882 Sr\n0.250000 0.919780 0.715118 Sr\n0.750000 0.126957 0.866631 Zn\n0.250000 0.873043 0.133369 Zn\n0.250000 0.373043 0.366631 Zn\n0.750000 0.626957 0.633369 Zn\n0.750000 0.181184 0.726435 S\n0.250000 0.818816 0.273565 S\n0.250000 0.318816 0.226435 S\n0.750000 0.681184 0.773565 S\n0.250000 0.491218 0.598757 S\n0.750000 0.508782 0.401243 S\n0.750000 0.008782 0.098757 S\n0.250000 0.991218 0.901243 S\n0.750000 0.373928 0.928146 S\n0.250000 0.626072 0.071854 S\n0.250000 0.126072 0.428146 S\n0.750000 0.873928 0.571854 S\n",
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"elements": [
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"density": 3.8744082500765686,
"density_atomic": 0.04156030420918199,
"volume": 577.4741175907379,
"volume_molar": 14.490126755784233,
"formula_full": "Sr8 Zn4 S12",
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"updated_at": "2021-11-28T01:38:05.546000Z",
"spacegroup": 62
},
{
"id": "mp-1210506",
"created_at": "2022-09-04T14:47:11.428063Z",
"structure_string": "Na6 Ho2 Br12\n1.0\n7.739856 0.000000 0.000000\n0.000000 7.400181 0.000000\n0.000000 7.379834 10.913473\nNa Ho Br\n6 2 12\ndirect\n0.500000 0.500000 0.000000 Na\n0.000000 0.500000 0.500000 Na\n0.060047 0.727703 0.756472 Na\n0.939953 0.272297 0.243528 Na\n0.560047 0.272297 0.743528 Na\n0.439953 0.727703 0.256472 Na\n0.500000 0.000000 0.500000 Ho\n0.000000 0.000000 0.000000 Ho\n0.803891 0.754628 0.577735 Br\n0.196109 0.245372 0.422265 Br\n0.303891 0.245372 0.922265 Br\n0.696109 0.754628 0.077735 Br\n0.434232 0.894992 0.738380 Br\n0.565768 0.105008 0.261620 Br\n0.934232 0.105008 0.761620 Br\n0.065768 0.894992 0.238380 Br\n0.322419 0.623289 0.564415 Br\n0.677581 0.376711 0.435585 Br\n0.822419 0.376711 0.935585 Br\n0.177581 0.623289 0.064415 Br\n",
"nsites": 20,
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"elements": [
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"Ho",
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],
"chemical_system": "Br-Ho-Na",
"density": 3.789897824171942,
"density_atomic": 0.03199571313819949,
"volume": 625.083738987587,
"volume_molar": 18.821711314851747,
"formula_full": "Na6 Ho2 Br12",
"formula_reduced": "Na3HoBr6",
"formula_anonymous": "AB3C6",
"energy": -77.04095375,
"energy_per_atom": -3.8520476875,
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"updated_at": "2021-11-28T01:37:55.799000Z",
"spacegroup": 14
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{
"id": "mp-703559",
"created_at": "2022-09-04T14:47:05.330848Z",
"structure_string": "K2 Sr2 As2 H32 O24\n1.0\n-3.595506 3.595506 11.824825\n3.595506 -3.595506 11.824825\n3.595506 3.595506 -11.824825\nK Sr As H O\n2 2 2 32 24\ndirect\n0.339785 0.839785 0.500000 K\n0.589785 0.589785 0.000000 K\n0.500521 0.000521 0.500000 Sr\n0.750521 0.750521 0.000000 Sr\n0.922448 0.422448 0.500000 As\n0.172448 0.172448 0.000000 As\n0.306603 0.273446 0.748173 H\n0.525272 0.558430 0.251827 H\n0.308430 0.775272 0.751827 H\n0.023446 0.556603 0.248173 H\n0.306603 0.558430 0.033157 H\n0.525272 0.273446 0.966843 H\n0.308430 0.556603 0.533157 H\n0.023446 0.775272 0.466843 H\n0.080359 0.044644 0.255955 H\n0.788689 0.824404 0.744045 H\n0.574404 0.038689 0.244045 H\n0.794644 0.330359 0.755955 H\n0.080359 0.824404 0.035715 H\n0.788689 0.044644 0.964285 H\n0.574404 0.330359 0.535715 H\n0.794644 0.038689 0.464285 H\n0.187745 0.291590 0.448374 H\n0.843216 0.739370 0.551626 H\n0.489370 0.093216 0.051626 H\n0.041590 0.437745 0.948374 H\n0.187745 0.739370 0.896154 H\n0.843216 0.291590 0.103846 H\n0.489370 0.437745 0.396154 H\n0.041590 0.093216 0.603846 H\n0.255007 0.294464 0.391681 H\n0.902783 0.863325 0.608319 H\n0.613325 0.152783 0.108319 H\n0.044464 0.505007 0.891681 H\n0.255007 0.863325 0.960542 H\n0.902783 0.294464 0.039458 H\n0.613325 0.505007 0.460542 H\n0.044464 0.152783 0.539458 H\n0.681196 0.382658 0.298539 O\n0.084119 0.382658 0.701461 O\n0.132658 0.334119 0.201461 O\n0.132658 0.931196 0.798539 O\n0.962560 0.664444 0.701884 O\n0.962560 0.260675 0.298116 O\n0.010675 0.212560 0.798116 O\n0.414444 0.212560 0.201884 O\n0.428679 0.214432 0.785753 O\n0.428679 0.642925 0.214247 O\n0.392925 0.678679 0.714247 O\n0.964432 0.678679 0.285753 O\n0.148609 0.925537 0.223072 O\n0.702465 0.925537 0.776928 O\n0.675537 0.952465 0.276928 O\n0.675537 0.398609 0.723072 O\n0.305751 0.286182 0.499557 O\n0.786625 0.806194 0.500443 O\n0.556194 0.036625 0.000443 O\n0.036182 0.555751 0.999557 O\n0.305751 0.806194 0.019569 O\n0.786625 0.286182 0.980431 O\n0.556194 0.555751 0.519569 O\n0.036182 0.036625 0.480431 O\n",
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"formula_full": "K2 Sr2 As2 H32 O24",
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{
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"created_at": "2022-09-04T14:47:18.983777Z",
"structure_string": "U4 O4 F16\n1.0\n-5.928528 5.928528 2.933782\n5.928528 -5.928528 2.933782\n5.928528 5.928528 -2.933782\nU O F\n4 4 16\ndirect\n0.125000 0.951674 0.326674 U\n0.201674 0.875000 0.826674 U\n0.048326 0.375000 0.173326 U\n0.625000 0.798326 0.673326 U\n0.625000 0.644945 0.519945 O\n0.125000 0.105055 0.480055 O\n0.355055 0.875000 0.980055 O\n0.894945 0.375000 0.019945 O\n0.365874 0.600877 0.106451 F\n0.740578 0.634126 0.235003 F\n0.399123 0.505575 0.764997 F\n0.494425 0.259422 0.893549 F\n0.287664 0.577431 0.419627 F\n0.131963 0.712336 0.289768 F\n0.422569 0.842196 0.710232 F\n0.157804 0.868037 0.580373 F\n0.092196 0.172569 0.210232 F\n0.962336 0.881963 0.789768 F\n0.118037 0.907804 0.080373 F\n0.827431 0.037664 0.919627 F\n0.850877 0.115874 0.606451 F\n0.755575 0.149123 0.264997 F\n0.884126 0.490578 0.735003 F\n0.509422 0.244425 0.393549 F\n",
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"updated_at": "2021-11-28T01:38:02.281000Z",
"spacegroup": 122
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{
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{
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{
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{
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}
]
}