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{
"id": "mp-583506",
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{
"id": "mp-1185722",
"created_at": "2022-09-04T14:46:05.557593Z",
"structure_string": "Mg16 Be1 Al12\n1.0\n5.239647 -7.302404 0.000000\n5.239647 7.302404 0.000000\n-4.937585 0.000000 7.509944\nMg Be Al\n16 1 12\ndirect\n0.580549 0.580549 0.299482 Mg\n0.317203 0.317203 0.720176 Mg\n0.003059 0.003059 0.653197 Mg\n0.996456 0.996456 0.996456 Mg\n0.682821 0.404895 0.004393 Mg\n0.580549 0.299482 0.580549 Mg\n0.004393 0.682821 0.404895 Mg\n0.003059 0.653197 0.003059 Mg\n0.404895 0.004393 0.682821 Mg\n0.720176 0.317203 0.317203 Mg\n0.317203 0.720176 0.317203 Mg\n0.004393 0.404895 0.682821 Mg\n0.653197 0.003059 0.003059 Mg\n0.682821 0.004393 0.404895 Mg\n0.299482 0.580549 0.580549 Mg\n0.404895 0.682821 0.004393 Mg\n0.278663 0.278663 0.278663 Be\n0.644679 0.644679 0.834316 Al\n0.816687 0.816687 0.195175 Al\n0.366662 0.185137 0.005192 Al\n0.185137 0.005192 0.366662 Al\n0.834316 0.644679 0.644679 Al\n0.366662 0.005192 0.185137 Al\n0.195175 0.816687 0.816687 Al\n0.816687 0.195175 0.816687 Al\n0.005192 0.366662 0.185137 Al\n0.644679 0.834316 0.644679 Al\n0.005192 0.185137 0.366662 Al\n0.185137 0.366662 0.005192 Al\n",
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"spacegroup": 160
},
{
"id": "mp-1044208",
"created_at": "2022-09-04T14:46:05.566889Z",
"structure_string": "Mg1 Mo4 O8\n1.0\n5.283834 -3.218325 0.000000\n5.283834 3.218325 0.000000\n3.323588 0.000000 5.218264\nMg Mo O\n1 4 8\ndirect\n0.500000 0.500000 0.500000 Mg\n0.000000 0.500000 0.500000 Mo\n0.500000 0.000000 0.500000 Mo\n0.500000 0.500000 0.000000 Mo\n0.000000 0.000000 0.000000 Mo\n0.276516 0.750750 0.750750 O\n0.249250 0.249250 0.723484 O\n0.723484 0.249250 0.249250 O\n0.249250 0.723484 0.249250 O\n0.271040 0.271040 0.271040 O\n0.728960 0.728960 0.728960 O\n0.750750 0.276516 0.750750 O\n0.750750 0.750750 0.276516 O\n",
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"formula_full": "Mg1 Mo4 O8",
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"spacegroup": 166
},
{
"id": "mp-1025043",
"created_at": "2022-09-04T14:46:05.569285Z",
"structure_string": "U1 Al2 Cu3\n1.0\n2.623983 -4.544872 0.000000\n2.623983 4.544872 0.000000\n0.000000 0.000000 3.979668\nU Al Cu\n1 2 3\ndirect\n0.000000 0.000000 0.000000 U\n0.333333 0.666667 0.000000 Al\n0.666667 0.333333 0.000000 Al\n0.500000 0.000000 0.500000 Cu\n0.000000 0.500000 0.500000 Cu\n0.500000 0.500000 0.500000 Cu\n",
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"volume": 94.92038960400248,
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"formula_full": "U1 Al2 Cu3",
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"updated_at": "2021-11-28T01:37:23.579000Z",
"spacegroup": 191
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{
"id": "mp-1213030",
"created_at": "2022-09-04T14:46:05.580332Z",
"structure_string": "Er8 Fe2\n1.0\n0.000000 5.213073 5.213073\n5.213073 0.000000 5.213073\n5.213073 5.213073 0.000000\nEr Fe\n8 2\ndirect\n0.384961 0.384961 0.384961 Er\n0.384961 0.384961 0.845117 Er\n0.384961 0.845117 0.384961 Er\n0.865039 0.865039 0.404883 Er\n0.865039 0.865039 0.865039 Er\n0.845117 0.384961 0.384961 Er\n0.865039 0.404883 0.865039 Er\n0.404883 0.865039 0.865039 Er\n0.000000 0.000000 0.000000 Fe\n0.250000 0.250000 0.250000 Fe\n",
"nsites": 10,
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"elements": [
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"volume": 283.34230017230317,
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"formula_full": "Er8 Fe2",
"formula_reduced": "Er4Fe",
"formula_anonymous": "AB4",
"energy": -49.21894462,
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},
{
"id": "mp-7480",
"created_at": "2022-09-04T14:46:05.584619Z",
"structure_string": "Rb1 Lu1 O2\n1.0\n6.601838 -1.709387 0.000000\n6.601838 1.709387 0.000000\n6.159233 0.000000 2.927476\nRb Lu O\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Rb\n0.500000 0.500000 0.500000 Lu\n0.776180 0.776180 0.776180 O\n0.223820 0.223820 0.223820 O\n",
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"spacegroup": 166
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{
"id": "mp-9745",
"created_at": "2022-09-04T14:46:05.589256Z",
"structure_string": "Ba6 Na2 Ru2 O12\n1.0\n4.994645 -5.128177 0.000000\n4.994645 5.128177 0.000000\n-0.270635 0.000000 7.153421\nBa Na Ru O\n6 2 2 12\ndirect\n0.106930 0.750000 0.393070 Ba\n0.393070 0.106930 0.750000 Ba\n0.893070 0.250000 0.606930 Ba\n0.606930 0.893070 0.250000 Ba\n0.750000 0.393070 0.106930 Ba\n0.250000 0.606930 0.893070 Ba\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 Na\n0.000000 0.000000 0.000000 Ru\n0.500000 0.500000 0.500000 Ru\n0.448535 0.765540 0.580612 O\n0.580612 0.448535 0.765540 O\n0.765540 0.580612 0.448535 O\n0.051465 0.919388 0.734460 O\n0.734460 0.051465 0.919388 O\n0.919388 0.734460 0.051465 O\n0.551465 0.234460 0.419388 O\n0.419388 0.551465 0.234460 O\n0.234460 0.419388 0.551465 O\n0.948535 0.080612 0.265540 O\n0.080612 0.265540 0.948535 O\n0.265540 0.948535 0.080612 O\n",
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{
"id": "mp-561543",
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"structure_string": "Be6 F12\n1.0\n-4.280430 4.280430 4.280430\n4.280430 -4.280430 4.280430\n4.280430 4.280430 -4.280430\nBe F\n6 12\ndirect\n0.250000 0.500000 0.750000 Be\n0.750000 0.250000 0.500000 Be\n0.500000 0.250000 0.750000 Be\n0.250000 0.750000 0.500000 Be\n0.750000 0.500000 0.250000 Be\n0.500000 0.750000 0.250000 Be\n0.291174 0.678861 0.678861 F\n0.000000 0.612313 0.321139 F\n0.708826 0.387687 0.387687 F\n0.612313 0.321139 0.000000 F\n0.678861 0.678861 0.291174 F\n0.321139 0.612313 0.000000 F\n0.321139 0.000000 0.612313 F\n0.612313 0.000000 0.321139 F\n0.678861 0.291174 0.678861 F\n0.387687 0.387687 0.708826 F\n0.387687 0.708826 0.387687 F\n0.000000 0.321139 0.612313 F\n",
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{
"id": "mp-6525",
"created_at": "2022-09-04T14:46:05.593434Z",
"structure_string": "Na2 Sn4 P6 O24\n1.0\n7.976624 -4.342184 0.000000\n7.976624 4.342184 0.000000\n5.612897 0.000000 7.139782\nNa Sn P O\n2 4 6 24\ndirect\n0.000000 0.000000 0.000000 Na\n0.500000 0.500000 0.500000 Na\n0.147173 0.147173 0.147173 Sn\n0.852827 0.852827 0.852827 Sn\n0.354348 0.354348 0.354348 Sn\n0.645652 0.645652 0.645652 Sn\n0.957078 0.250893 0.541846 P\n0.250893 0.541846 0.957078 P\n0.042922 0.749107 0.458154 P\n0.749107 0.458154 0.042922 P\n0.541846 0.957078 0.250893 P\n0.458154 0.042922 0.749107 P\n0.401577 0.594907 0.762211 O\n0.594907 0.762211 0.401577 O\n0.762211 0.401577 0.594907 O\n0.598423 0.405093 0.237789 O\n0.405093 0.237789 0.598423 O\n0.237789 0.598423 0.405093 O\n0.291177 0.035715 0.938013 O\n0.035715 0.938013 0.291177 O\n0.938013 0.291177 0.035715 O\n0.708823 0.964285 0.061987 O\n0.964285 0.061987 0.708823 O\n0.061987 0.708823 0.964285 O\n0.758453 0.633202 0.022366 O\n0.022366 0.758453 0.633202 O\n0.633202 0.022366 0.758453 O\n0.241547 0.366798 0.977634 O\n0.977634 0.241547 0.366798 O\n0.366798 0.977634 0.241547 O\n0.111264 0.300744 0.510289 O\n0.510289 0.111264 0.300744 O\n0.300744 0.510289 0.111264 O\n0.888736 0.699256 0.489711 O\n0.489711 0.888736 0.699256 O\n0.699256 0.489711 0.888736 O\n",
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{
"id": "mp-1188684",
"created_at": "2022-09-04T14:46:05.595164Z",
"structure_string": "Tb6 Ru1 Br10\n1.0\n7.382109 0.000000 0.000000\n-2.532328 8.880897 0.000000\n-1.149959 -3.443952 8.543931\nTb Ru Br\n6 1 10\ndirect\n0.122181 0.043822 0.749851 Tb\n0.877819 0.956178 0.250149 Tb\n0.976974 0.299314 0.094058 Tb\n0.023026 0.700686 0.905942 Tb\n0.364933 0.140688 0.182304 Tb\n0.635067 0.859312 0.817696 Tb\n0.000000 0.000000 0.000000 Ru\n0.550122 0.178259 0.915384 Br\n0.449878 0.821741 0.084616 Br\n0.362511 0.462877 0.277594 Br\n0.637489 0.537123 0.722406 Br\n0.258887 0.086159 0.461018 Br\n0.741113 0.913841 0.538982 Br\n0.799470 0.264384 0.354794 Br\n0.200530 0.735616 0.645206 Br\n0.088813 0.369677 0.825934 Br\n0.911187 0.630323 0.174066 Br\n",
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{
"id": "mp-1234080",
"created_at": "2022-09-04T14:46:05.599473Z",
"structure_string": "Mg1 Au4 Se4 Cl4 O12\n1.0\n4.745579 0.057755 -0.251215\n0.430732 9.891007 1.345059\n-0.889863 -0.328550 11.069171\nMg Au Se Cl O\n1 4 4 4 12\ndirect\n0.111711 0.439453 0.433583 Mg\n0.041787 0.579681 0.203095 Au\n0.017382 0.997082 0.996847 Au\n0.973134 0.419370 0.809149 Au\n0.981365 0.009428 0.492787 Au\n0.749055 0.867114 0.245513 Se\n0.215400 0.712607 0.895879 Se\n0.838196 0.289494 0.090102 Se\n0.250481 0.130581 0.747405 Se\n0.244156 0.487127 0.654680 Cl\n0.608753 0.482045 0.422064 Cl\n0.259386 0.194797 0.454732 Cl\n0.719955 0.825933 0.526630 Cl\n0.702179 0.949439 0.097766 O\n0.724527 0.362627 0.940061 O\n0.063767 0.768560 0.260692 O\n0.106228 0.168297 0.075872 O\n0.088986 0.385963 0.162021 O\n0.932076 0.832469 0.913713 O\n0.363685 0.655990 0.036646 O\n0.939792 0.230223 0.752540 O\n0.883989 0.010692 0.310857 O\n0.927400 0.604353 0.859908 O\n0.328622 0.045514 0.892502 O\n0.080766 0.001161 0.677339 O\n",
"nsites": 25,
"nelements": 5,
"elements": [
"Mg",
"Au",
"Se",
"Cl",
"O"
],
"chemical_system": "Au-Cl-Mg-O-Se",
"density": 4.675743081429755,
"density_atomic": 0.04815582388576928,
"volume": 519.1480070884604,
"volume_molar": 12.505529495840747,
"formula_full": "Mg1 Au4 Se4 Cl4 O12",
"formula_reduced": "MgAu4Se4(ClO3)4",
"formula_anonymous": "AB4C4D4E12",
"energy": -120.40651343,
"energy_per_atom": -4.8162605372,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -109.70651343,
"band_gap": 0.735,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:20.998000Z",
"spacegroup": 1
},
{
"id": "mp-614981",
"created_at": "2022-09-04T14:46:05.602662Z",
"structure_string": "Ba2 Nd1 Cu3 O6\n1.0\n3.925227 0.000000 0.000000\n0.000000 3.925227 0.000000\n0.000000 0.000000 12.141950\nBa Nd Cu O\n2 1 3 6\ndirect\n0.500000 0.500000 0.805909 Ba\n0.500000 0.500000 0.194091 Ba\n0.500000 0.500000 0.500000 Nd\n0.000000 0.000000 0.358872 Cu\n0.000000 0.000000 0.641128 Cu\n0.000000 0.000000 0.000000 Cu\n0.000000 0.000000 0.852033 O\n0.000000 0.000000 0.147967 O\n0.500000 0.000000 0.627668 O\n0.000000 0.500000 0.627668 O\n0.500000 0.000000 0.372332 O\n0.000000 0.500000 0.372332 O\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Ba",
"Nd",
"Cu",
"O"
],
"chemical_system": "Ba-Cu-Nd-O",
"density": 6.262486948040378,
"density_atomic": 0.06414506519655845,
"volume": 187.07596544221505,
"volume_molar": 9.38831497254929,
"formula_full": "Ba2 Nd1 Cu3 O6",
"formula_reduced": "Ba2Nd(CuO2)3",
"formula_anonymous": "AB2C3D6",
"energy": -77.12599014,
"energy_per_atom": -6.427165845,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -73.00399014,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.4270427,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:13.831000Z",
"spacegroup": 123
}
]
}