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{
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{
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"updated_at": "2021-11-28T01:36:18.026000Z",
"spacegroup": 38
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{
"id": "mp-1036147",
"created_at": "2022-09-04T14:39:45.428446Z",
"structure_string": "Sr1 Mg14 Mn1 O16\n1.0\n4.414338 0.000000 0.000000\n0.000000 8.691961 0.000000\n0.000000 0.000000 8.694249\nSr Mg Mn O\n1 14 1 16\ndirect\n0.000000 0.500000 0.000000 Sr\n0.000000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.758441 0.000000 Mg\n0.500000 0.241559 0.000000 Mg\n0.500000 0.751342 0.500000 Mg\n0.500000 0.248658 0.500000 Mg\n0.500000 0.000000 0.747119 Mg\n0.500000 0.500000 0.740342 Mg\n0.500000 0.000000 0.252881 Mg\n0.500000 0.500000 0.259658 Mg\n0.000000 0.755252 0.742700 Mg\n0.000000 0.244748 0.742700 Mg\n0.000000 0.755252 0.257300 Mg\n0.000000 0.244748 0.257300 Mg\n0.000000 0.000000 0.000000 Mn\n0.000000 0.000000 0.737614 O\n0.000000 0.500000 0.728242 O\n0.000000 0.000000 0.262386 O\n0.000000 0.500000 0.271758 O\n0.500000 0.750411 0.750279 O\n0.500000 0.249589 0.750279 O\n0.500000 0.750411 0.249721 O\n0.500000 0.249589 0.249721 O\n0.500000 0.000000 0.000000 O\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.766000 0.000000 O\n0.000000 0.234000 0.000000 O\n0.000000 0.752930 0.500000 O\n0.000000 0.247070 0.500000 O\n",
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"spacegroup": 47
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{
"id": "mp-1036160",
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"structure_string": "Sr1 Mg14 Mn1 O16\n1.0\n8.684013 0.000000 0.000000\n0.000000 8.684013 0.000000\n0.000000 0.000000 4.413899\nSr Mg Mn O\n1 14 1 16\ndirect\n0.500000 0.500000 0.000000 Sr\n0.500000 0.000000 0.000000 Mg\n0.000000 0.500000 0.000000 Mg\n0.250755 0.000000 0.500000 Mg\n0.749245 0.000000 0.500000 Mg\n0.240550 0.500000 0.500000 Mg\n0.759450 0.500000 0.500000 Mg\n0.000000 0.250755 0.500000 Mg\n0.500000 0.240550 0.500000 Mg\n0.000000 0.749245 0.500000 Mg\n0.500000 0.759450 0.500000 Mg\n0.245329 0.245329 0.000000 Mg\n0.754671 0.245329 0.000000 Mg\n0.245329 0.754671 0.000000 Mg\n0.754671 0.754671 0.000000 Mg\n0.000000 0.000000 0.000000 Mn\n0.000000 0.252885 0.000000 O\n0.500000 0.229092 0.000000 O\n0.000000 0.747115 0.000000 O\n0.500000 0.770908 0.000000 O\n0.249645 0.249645 0.500000 O\n0.750355 0.249645 0.500000 O\n0.249645 0.750355 0.500000 O\n0.750355 0.750355 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.252885 0.000000 0.000000 O\n0.747115 0.000000 0.000000 O\n0.229092 0.500000 0.000000 O\n0.770908 0.500000 0.000000 O\n",
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"formula_full": "Sr1 Mg14 Mn1 O16",
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"updated_at": "2021-11-28T01:34:54.446000Z",
"spacegroup": 123
},
{
"id": "mp-1026559",
"created_at": "2022-09-04T14:39:33.384312Z",
"structure_string": "Sr1 Mg14 Mo1\n1.0\n6.509183 0.000000 -0.000000\n-3.254592 5.637117 -0.000000\n-0.000000 0.000000 10.220464\nSr Mg Mo\n1 14 1\ndirect\n0.166667 0.333333 0.125000 Sr\n0.178488 0.839244 0.125000 Mg\n0.161477 0.830738 0.625000 Mg\n0.660756 0.321512 0.125000 Mg\n0.669262 0.338523 0.625000 Mg\n0.660756 0.839244 0.125000 Mg\n0.669262 0.830738 0.625000 Mg\n0.331830 0.168170 0.395500 Mg\n0.331830 0.168170 0.854500 Mg\n0.331830 0.663661 0.395500 Mg\n0.331830 0.663661 0.854500 Mg\n0.836339 0.168170 0.395500 Mg\n0.836339 0.168170 0.854500 Mg\n0.833333 0.666667 0.366826 Mg\n0.833333 0.666667 0.883174 Mg\n0.166667 0.333333 0.625000 Mo\n",
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"density": 2.319451636431571,
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{
"id": "mp-1026582",
"created_at": "2022-09-04T14:46:27.961805Z",
"structure_string": "Sr1 Mg14 Mo1\n1.0\n6.501277 0.015354 0.000000\n-3.237342 5.607240 0.000000\n0.000000 0.000000 10.326708\nSr Mg Mo\n1 14 1\ndirect\n0.159700 0.329850 0.125000 Sr\n0.169679 0.334839 0.625000 Mg\n0.163979 0.831989 0.625000 Mg\n0.657073 0.321847 0.125000 Mg\n0.664967 0.337417 0.625000 Mg\n0.657073 0.835225 0.125000 Mg\n0.664967 0.827550 0.625000 Mg\n0.334013 0.153220 0.378028 Mg\n0.334013 0.153220 0.871972 Mg\n0.334013 0.680794 0.378028 Mg\n0.334013 0.680794 0.871972 Mg\n0.824191 0.162096 0.390910 Mg\n0.824191 0.162096 0.859090 Mg\n0.846343 0.673172 0.359243 Mg\n0.846343 0.673172 0.890757 Mg\n0.185440 0.842719 0.125000 Mo\n",
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{
"id": "mp-1026571",
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"structure_string": "Sr1 Mg14 Nb1\n1.0\n6.556521 -0.000000 0.000000\n-3.278261 5.678114 -0.000000\n0.000000 -0.000000 10.233908\nSr Mg Nb\n1 14 1\ndirect\n0.166667 0.333333 0.125000 Sr\n0.176914 0.838457 0.125000 Mg\n0.164257 0.832128 0.625000 Mg\n0.661543 0.323086 0.125000 Mg\n0.667872 0.335743 0.625000 Mg\n0.661543 0.838457 0.125000 Mg\n0.667872 0.832128 0.625000 Mg\n0.332908 0.167092 0.392350 Mg\n0.332908 0.167092 0.857650 Mg\n0.332908 0.665817 0.392350 Mg\n0.332908 0.665817 0.857650 Mg\n0.834183 0.167092 0.392350 Mg\n0.834183 0.167092 0.857650 Mg\n0.833333 0.666667 0.369044 Mg\n0.833333 0.666667 0.880956 Mg\n0.166667 0.333333 0.625000 Nb\n",
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{
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"structure_string": "Sr1 Mg14 Nb1\n1.0\n6.526498 -0.009338 0.000000\n-3.271336 5.666119 0.000000\n0.000000 0.000000 10.351784\nSr Mg Nb\n1 14 1\ndirect\n0.163980 0.331990 0.125000 Sr\n0.167959 0.333979 0.625000 Mg\n0.164945 0.832472 0.625000 Mg\n0.662260 0.327955 0.125000 Mg\n0.666120 0.335971 0.625000 Mg\n0.662260 0.834304 0.125000 Mg\n0.666120 0.830149 0.625000 Mg\n0.333548 0.152270 0.379895 Mg\n0.333548 0.152270 0.870105 Mg\n0.333548 0.681279 0.379895 Mg\n0.333548 0.681279 0.870105 Mg\n0.822232 0.161116 0.387058 Mg\n0.822232 0.161116 0.862942 Mg\n0.842619 0.671310 0.365578 Mg\n0.842619 0.671310 0.884421 Mg\n0.182462 0.841230 0.125000 Nb\n",
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{
"id": "mp-1034483",
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{
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"structure_string": "Sr1 Mg14 Nb1 O16\n1.0\n8.719755 0.000000 0.000000\n0.000000 8.719755 -0.000000\n0.000000 -0.000000 4.431072\nSr Mg Nb O\n1 14 1 16\ndirect\n-0.000000 -0.000000 -0.000000 Sr\n-0.000000 0.500000 -0.000000 Mg\n0.500000 -0.000000 -0.000000 Mg\n-0.000000 0.258803 0.500000 Mg\n-0.000000 0.741197 0.500000 Mg\n0.500000 0.245875 0.500000 Mg\n0.500000 0.754125 0.500000 Mg\n0.258803 -0.000000 0.500000 Mg\n0.245875 0.500000 0.500000 Mg\n0.741197 -0.000000 0.500000 Mg\n0.754125 0.500000 0.500000 Mg\n0.252956 0.252956 -0.000000 Mg\n0.252956 0.747044 0.000000 Mg\n0.747044 0.252956 -0.000000 Mg\n0.747044 0.747044 0.000000 Mg\n0.500000 0.500000 -0.000000 Nb\n0.270659 -0.000000 0.000000 O\n0.241722 0.500000 0.000000 O\n0.729341 -0.000000 -0.000000 O\n0.758278 0.500000 -0.000000 O\n0.250098 0.250098 0.500000 O\n0.250098 0.749902 0.500000 O\n0.749902 0.250098 0.500000 O\n0.749902 0.749902 0.500000 O\n-0.000000 -0.000000 0.500000 O\n-0.000000 0.500000 0.500000 O\n0.500000 -0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n-0.000000 0.270659 -0.000000 O\n-0.000000 0.729341 0.000000 O\n0.500000 0.241722 0.000000 O\n0.500000 0.758278 -0.000000 O\n",
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"formula_full": "Sr1 Mg14 Nb1 O16",
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"updated_at": "2021-11-28T01:37:49.113000Z",
"spacegroup": 123
},
{
"id": "mp-1028355",
"created_at": "2022-09-04T14:41:48.094502Z",
"structure_string": "Sr1 Mg14 Ni1\n1.0\n6.446488 0.000000 -0.000000\n-3.223244 5.582822 0.000000\n-0.000000 -0.000000 10.343226\nSr Mg Ni\n1 14 1\ndirect\n0.166667 0.333333 0.625000 Sr\n0.155917 0.827958 0.125000 Mg\n0.178601 0.839300 0.625000 Mg\n0.672042 0.344083 0.125000 Mg\n0.660700 0.321399 0.625000 Mg\n0.672042 0.827958 0.125000 Mg\n0.660700 0.839300 0.625000 Mg\n0.328868 0.171132 0.349498 Mg\n0.328868 0.171132 0.900502 Mg\n0.328868 0.657738 0.349498 Mg\n0.328868 0.657738 0.900502 Mg\n0.842262 0.171132 0.349498 Mg\n0.842262 0.171132 0.900502 Mg\n0.833333 0.666667 0.385877 Mg\n0.833333 0.666667 0.864123 Mg\n0.166667 0.333333 0.125000 Ni\n",
"nsites": 16,
"nelements": 3,
"elements": [
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"Mg",
"Ni"
],
"chemical_system": "Mg-Ni-Sr",
"density": 2.170568080797993,
"density_atomic": 0.042982038487119074,
"volume": 372.2485150348303,
"volume_molar": 14.010830970254526,
"formula_full": "Sr1 Mg14 Ni1",
"formula_reduced": "SrMg14Ni",
"formula_anonymous": "ABC14",
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"energy_per_atom": -1.78536868375,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:36.868000Z",
"spacegroup": 187
},
{
"id": "mp-1028382",
"created_at": "2022-09-04T14:39:23.407837Z",
"structure_string": "Sr1 Mg14 Ni1\n1.0\n6.551962 0.189370 0.000000\n-3.111981 5.390109 0.000000\n0.000000 0.000000 10.379715\nSr Mg Ni\n1 14 1\ndirect\n0.123388 0.811693 0.125000 Sr\n0.157301 0.328650 0.625000 Mg\n0.169176 0.834588 0.625000 Mg\n0.613346 0.321047 0.125000 Mg\n0.662663 0.326755 0.625000 Mg\n0.613346 0.792299 0.125000 Mg\n0.662663 0.835908 0.625000 Mg\n0.345352 0.178717 0.379581 Mg\n0.345352 0.178717 0.870419 Mg\n0.345352 0.666636 0.379581 Mg\n0.345352 0.666636 0.870419 Mg\n0.874095 0.187048 0.334877 Mg\n0.874095 0.187048 0.915123 Mg\n0.830360 0.665181 0.394519 Mg\n0.830360 0.665181 0.855481 Mg\n0.207797 0.353898 0.125000 Ni\n",
"nsites": 16,
"nelements": 3,
"elements": [
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"Mg",
"Ni"
],
"chemical_system": "Mg-Ni-Sr",
"density": 2.1680273357580653,
"density_atomic": 0.04293172612785322,
"volume": 372.68475887391656,
"volume_molar": 14.027250481533654,
"formula_full": "Sr1 Mg14 Ni1",
"formula_reduced": "SrMg14Ni",
"formula_anonymous": "ABC14",
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"energy_uncorrected": -28.98144407,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 3.3e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:40.492000Z",
"spacegroup": 38
}
]
}