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{
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"spacegroup": 123
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{
"id": "mp-1036184",
"created_at": "2022-09-04T14:41:00.542015Z",
"structure_string": "Mg14 Mn1 Zn1 O16\n1.0\n8.563221 0.000000 0.000000\n0.000000 8.563221 0.000000\n0.000000 0.000000 4.282332\nMg Mn Zn O\n14 1 1 16\ndirect\n0.500000 0.000000 0.000000 Mg\n0.000000 0.500000 0.000000 Mg\n0.252068 0.000000 0.500000 Mg\n0.747932 0.000000 0.500000 Mg\n0.249927 0.500000 0.500000 Mg\n0.750073 0.500000 0.500000 Mg\n0.000000 0.252068 0.500000 Mg\n0.500000 0.249927 0.500000 Mg\n0.000000 0.747932 0.500000 Mg\n0.500000 0.750073 0.500000 Mg\n0.250914 0.250914 0.000000 Mg\n0.749086 0.250914 0.000000 Mg\n0.250914 0.749086 0.000000 Mg\n0.749086 0.749086 0.000000 Mg\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.000000 Zn\n0.000000 0.257015 0.000000 O\n0.500000 0.247327 0.000000 O\n0.000000 0.742985 0.000000 O\n0.500000 0.752673 0.000000 O\n0.249834 0.249834 0.500000 O\n0.750166 0.249834 0.500000 O\n0.249834 0.750166 0.500000 O\n0.750166 0.750166 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\n0.257015 0.000000 0.000000 O\n0.742985 0.000000 0.000000 O\n0.247327 0.500000 0.000000 O\n0.752673 0.500000 0.000000 O\n",
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{
"id": "mp-1233432",
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"structure_string": "Mg1 Mn12 Zn6 O24\n1.0\n6.180109 0.187603 -0.195391\n3.244152 5.410445 -0.303862\n8.960784 5.008426 14.476995\nMg Mn Zn O\n1 12 6 24\ndirect\n0.011136 0.484934 0.998854 Mg\n0.512386 0.450642 0.173545 Mn\n0.505197 0.958517 0.167593 Mn\n0.506571 0.504579 0.499366 Mn\n0.009496 0.454434 0.173919 Mn\n0.508556 0.008090 0.500403 Mn\n0.491995 0.514214 0.663750 Mn\n0.874570 0.859462 0.292909 Mn\n0.480222 0.549789 0.824230 Mn\n0.007960 0.506109 0.500908 Mn\n0.479659 0.030509 0.834289 Mn\n0.983084 0.536953 0.825130 Mn\n0.806123 0.987660 0.951197 Mn\n0.136079 0.008532 0.072305 Zn\n0.137240 0.106201 0.381567 Zn\n0.501186 0.492127 0.336980 Zn\n0.110011 0.144176 0.707567 Zn\n0.497729 0.522069 0.994876 Zn\n0.865298 0.901497 0.620796 Zn\n0.258734 0.223080 0.088764 O\n0.300845 0.190900 0.244450 O\n0.256466 0.644388 0.103484 O\n0.764691 0.270008 0.075813 O\n0.267195 0.252604 0.425231 O\n0.291532 0.701893 0.243171 O\n0.252475 0.258051 0.575607 O\n0.770613 0.265872 0.238926 O\n0.745755 0.740921 0.080578 O\n0.271616 0.718583 0.425865 O\n0.734255 0.265038 0.423458 O\n0.754485 0.721530 0.238580 O\n0.236235 0.273009 0.759509 O\n0.275143 0.732161 0.583917 O\n0.728035 0.294182 0.581366 O\n0.254999 0.240128 0.919470 O\n0.753833 0.746577 0.430042 O\n0.231226 0.730904 0.753934 O\n0.700945 0.300743 0.749857 O\n0.738107 0.752440 0.579196 O\n0.222059 0.727362 0.920104 O\n0.732994 0.359064 0.892211 O\n0.691964 0.806466 0.754980 O\n0.737133 0.763600 0.909160 O\n",
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{
"id": "mp-1032803",
"created_at": "2022-09-04T14:39:06.863172Z",
"structure_string": "Mg6 Mn1 Zn1 O8\n1.0\n8.600243 0.000000 0.000000\n0.000000 4.310000 0.000000\n0.000000 0.000000 4.310000\nMg Mn Zn O\n6 1 1 8\ndirect\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.252236 0.000000 0.500000 Mg\n0.747764 0.000000 0.500000 Mg\n0.252236 0.500000 0.000000 Mg\n0.747764 0.500000 0.000000 Mg\n0.000000 0.000000 0.000000 Mn\n0.500000 0.000000 0.000000 Zn\n0.254599 0.000000 0.000000 O\n0.745401 0.000000 0.000000 O\n0.249581 0.500000 0.500000 O\n0.750419 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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{
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"structure_string": "Mg6 Mn1 Zn1 O8\n1.0\n8.603287 0.000000 0.000000\n0.000000 4.309237 0.000000\n0.000000 0.000000 4.309237\nMg Mn Zn O\n6 1 1 8\ndirect\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.251589 0.000000 0.500000 Mg\n0.748411 0.000000 0.500000 Mg\n0.251589 0.500000 0.000000 Mg\n0.748411 0.500000 0.000000 Mg\n0.000000 0.000000 0.000000 Mn\n0.000000 0.500000 0.500000 Zn\n0.257475 0.000000 0.000000 O\n0.742525 0.000000 0.000000 O\n0.252454 0.500000 0.500000 O\n0.747546 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-1037924",
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{
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"structure_string": "Mg14 Mn1 Zn1 O16\n1.0\n4.285149 0.000000 0.000000\n0.000000 8.547478 0.000000\n0.000000 0.000000 8.571587\nMg Mn Zn O\n14 1 1 16\ndirect\n0.000000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.747168 0.000000 Mg\n0.500000 0.252832 0.000000 Mg\n0.500000 0.750186 0.500000 Mg\n0.500000 0.249814 0.500000 Mg\n0.500000 0.000000 0.748077 Mg\n0.500000 0.500000 0.749694 Mg\n0.500000 0.000000 0.251923 Mg\n0.500000 0.500000 0.250306 Mg\n0.000000 0.748650 0.748962 Mg\n0.000000 0.251350 0.748962 Mg\n0.000000 0.748650 0.251038 Mg\n0.000000 0.251350 0.251038 Mg\n0.000000 0.000000 0.000000 Mn\n0.000000 0.500000 0.000000 Zn\n0.000000 0.000000 0.742342 O\n0.000000 0.500000 0.744332 O\n0.000000 0.000000 0.257658 O\n0.000000 0.500000 0.255668 O\n0.500000 0.750001 0.751157 O\n0.500000 0.249999 0.751157 O\n0.500000 0.750001 0.248843 O\n0.500000 0.249999 0.248843 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 0.745224 0.000000 O\n0.000000 0.254776 0.000000 O\n0.000000 0.749800 0.500000 O\n0.000000 0.250200 0.500000 O\n",
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{
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"structure_string": "Mg1 Mn1 Pd2\n1.0\n-4.942281 5.524838 7.811949\n4.942281 -5.524838 7.811949\n4.942281 5.524838 -7.811949\nMg Mn Pd\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Mg\n0.000000 0.500000 0.500000 Mn\n0.000000 0.256199 0.256199 Pd\n0.000000 0.743801 0.743801 Pd\n",
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{
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"structure_string": "Mg1 Mn1 Pd2\n1.0\n0.000000 3.145246 3.145246\n3.145246 0.000000 3.145246\n3.145246 3.145246 0.000000\nMg Mn Pd\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Mn\n0.250000 0.250000 0.250000 Pd\n0.750000 0.750000 0.750000 Pd\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Mg",
"Mn",
"Pd"
],
"chemical_system": "Mg-Mn-Pd",
"density": 7.794021387876053,
"density_atomic": 0.06427856009301802,
"volume": 62.22914754486671,
"volume_molar": 9.368817147249894,
"formula_full": "Mg1 Mn1 Pd2",
"formula_reduced": "MgMnPd2",
"formula_anonymous": "ABC2",
"energy": -23.02441251,
"energy_per_atom": -5.7561031275,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -23.02441251,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.3452487,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:34.743000Z",
"spacegroup": 225
},
{
"id": "mp-976406",
"created_at": "2022-09-04T14:41:07.351561Z",
"structure_string": "Mg1 Mn1 Pt2\n1.0\n0.000000 3.138486 3.138486\n3.138486 0.000000 3.138486\n3.138486 3.138486 0.000000\nMg Mn Pt\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Mn\n0.250000 0.250000 0.250000 Pt\n0.750000 0.750000 0.750000 Pt\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Mg",
"Mn",
"Pt"
],
"chemical_system": "Mg-Mn-Pt",
"density": 12.607001914116587,
"density_atomic": 0.06469480505269001,
"volume": 61.82876657163186,
"volume_molar": 9.308538382788743,
"formula_full": "Mg1 Mn1 Pt2",
"formula_reduced": "MgMnPt2",
"formula_anonymous": "ABC2",
"energy": -25.25508475,
"energy_per_atom": -6.3137711875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -25.25508475,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.4246317,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:09.402000Z",
"spacegroup": 225
},
{
"id": "mp-1023013",
"created_at": "2022-09-04T14:45:10.015572Z",
"structure_string": "Rb2 Mg12 Mn2\n1.0\n5.252797 0.000000 0.000000\n0.000000 6.914514 0.000000\n0.000000 0.000000 11.571049\nRb Mg Mn\n2 12 2\ndirect\n0.500000 0.500000 0.835696 Rb\n0.500000 0.000000 0.335696 Rb\n0.500000 0.245715 0.081396 Mg\n0.500000 0.754285 0.081396 Mg\n0.000000 0.217397 0.918664 Mg\n0.000000 0.782603 0.918664 Mg\n0.000000 0.500000 0.170921 Mg\n0.000000 0.500000 0.650606 Mg\n0.500000 0.745715 0.581396 Mg\n0.500000 0.254285 0.581396 Mg\n0.000000 0.717397 0.418664 Mg\n0.000000 0.282603 0.418664 Mg\n0.000000 0.000000 0.670921 Mg\n0.000000 0.000000 0.150606 Mg\n0.500000 0.500000 0.342663 Mn\n0.500000 0.000000 0.842663 Mn\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Rb",
"Mg",
"Mn"
],
"chemical_system": "Mg-Mn-Rb",
"density": 2.2619244852857605,
"density_atomic": 0.03807106029949182,
"volume": 420.2667294825401,
"volume_molar": 15.818158760554365,
"formula_full": "Rb2 Mg12 Mn2",
"formula_reduced": "RbMg6Mn",
"formula_anonymous": "ABC6",
"energy": -33.22024732,
"energy_per_atom": -2.0762654575,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -33.22024732,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.1929045,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:54.836000Z",
"spacegroup": 38
},
{
"id": "mp-1028136",
"created_at": "2022-09-04T14:42:51.512148Z",
"structure_string": "Rb1 Mg14 Mn1\n1.0\n6.490804 -0.000000 0.000000\n-3.245402 5.621200 -0.000000\n-0.000000 -0.000000 10.423732\nRb Mg Mn\n1 14 1\ndirect\n0.166667 0.333333 0.625000 Rb\n0.154913 0.827456 0.125000 Mg\n0.177294 0.838646 0.625000 Mg\n0.672544 0.345087 0.125000 Mg\n0.661354 0.322706 0.625000 Mg\n0.672544 0.827456 0.125000 Mg\n0.661354 0.838646 0.625000 Mg\n0.329507 0.170493 0.342555 Mg\n0.329507 0.170493 0.907445 Mg\n0.329507 0.659015 0.342555 Mg\n0.329507 0.659015 0.907445 Mg\n0.840985 0.170493 0.342555 Mg\n0.840985 0.170493 0.907445 Mg\n0.833333 0.666667 0.383613 Mg\n0.833333 0.666667 0.866387 Mg\n0.166667 0.333333 0.125000 Mn\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Rb",
"Mg",
"Mn"
],
"chemical_system": "Mg-Mn-Rb",
"density": 2.098701274691682,
"density_atomic": 0.04206968043090209,
"volume": 380.32140572779997,
"volume_molar": 14.31468149583676,
"formula_full": "Rb1 Mg14 Mn1",
"formula_reduced": "RbMg14Mn",
"formula_anonymous": "ABC14",
"energy": -27.90497058,
"energy_per_atom": -1.74406066125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -27.90497058,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0105338,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:53.128000Z",
"spacegroup": 187
}
]
}