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{
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{
"id": "mp-1206620",
"created_at": "2022-09-04T14:41:08.464715Z",
"structure_string": "Pr2 Cd1 Sb3\n1.0\n9.819627 0.000000 0.000000\n0.000000 9.819627 0.000000\n0.000000 0.000000 39.956455\nPr Cd Sb\n2 1 3\ndirect\n0.500000 0.500000 0.241415 Pr\n0.500000 0.500000 0.758585 Pr\n0.500000 0.500000 0.500000 Cd\n0.500000 0.500000 0.690191 Sb\n0.500000 0.500000 0.309809 Sb\n0.500000 0.500000 0.000000 Sb\n",
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"volume": 3852.804146899579,
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{
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"structure_string": "Mg4 Zn2\n1.0\n1.552875 -7.766528 0.000000\n1.552875 7.766528 0.000000\n0.000000 0.000000 4.955293\nMg Zn\n4 2\ndirect\n0.621753 0.378247 0.250000 Mg\n0.939597 0.060403 0.250000 Mg\n0.060403 0.939597 0.750000 Mg\n0.378247 0.621753 0.750000 Mg\n0.277785 0.722215 0.250000 Zn\n0.722215 0.277785 0.750000 Zn\n",
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"spacegroup": 63
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{
"id": "mp-7715",
"created_at": "2022-09-04T14:41:09.167801Z",
"structure_string": "Ag2 F4\n1.0\n5.128018 0.000000 0.000000\n0.000000 3.711369 0.000000\n0.000000 3.236755 5.028410\nAg F\n2 4\ndirect\n0.500000 0.000000 0.500000 Ag\n0.000000 0.000000 0.000000 Ag\n0.793849 0.236860 0.204201 F\n0.293849 0.763140 0.295799 F\n0.706151 0.236860 0.704201 F\n0.206151 0.763140 0.795799 F\n",
"nsites": 6,
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"F"
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"volume": 95.70053336672099,
"volume_molar": 9.605368045691176,
"formula_full": "Ag2 F4",
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"formula_anonymous": "AB2",
"energy": -21.94763261,
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"updated_at": "2021-11-28T01:35:23.774000Z",
"spacegroup": 14
},
{
"id": "mp-1094907",
"created_at": "2022-09-04T14:41:04.435780Z",
"structure_string": "Mg4 Cd2\n1.0\n5.454175 -2.706137 0.000000\n5.454175 2.706137 0.000000\n4.111502 0.000000 4.490741\nMg Cd\n4 2\ndirect\n0.000000 0.667813 0.332187 Mg\n0.667813 0.332187 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.332187 0.000000 0.667813 Mg\n0.834172 0.834172 0.834172 Cd\n0.165828 0.165828 0.165828 Cd\n",
"nsites": 6,
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"elements": [
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"Cd"
],
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"density": 4.03398947773051,
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"volume": 132.56438199408757,
"volume_molar": 13.305356135513414,
"formula_full": "Mg4 Cd2",
"formula_reduced": "Mg2Cd",
"formula_anonymous": "AB2",
"energy": -8.61505959,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:13.502000Z",
"spacegroup": 155
},
{
"id": "mp-6544",
"created_at": "2022-09-04T14:40:57.791424Z",
"structure_string": "Lu1 Ni2 B2 C1\n1.0\n-1.733008 1.733008 5.273190\n1.733008 -1.733008 5.273190\n1.733008 1.733008 -5.273190\nLu Ni B C\n1 2 2 1\ndirect\n0.000000 0.000000 0.000000 Lu\n0.750000 0.250000 0.500000 Ni\n0.250000 0.750000 0.500000 Ni\n0.359018 0.359018 0.000000 B\n0.640982 0.640982 0.000000 B\n0.500000 0.500000 0.000000 C\n",
"nsites": 6,
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"elements": [
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"B",
"C"
],
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"density": 8.54504130524706,
"density_atomic": 0.0947145508626803,
"volume": 63.34823894903922,
"volume_molar": 6.358200197487144,
"formula_full": "Lu1 Ni2 B2 C1",
"formula_reduced": "LuNi2B2C",
"formula_anonymous": "ABC2D2",
"energy": -41.78223818,
"energy_per_atom": -6.963706363333333,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:20.091000Z",
"spacegroup": 139
},
{
"id": "mp-1206230",
"created_at": "2022-09-04T14:41:01.604915Z",
"structure_string": "Rb2 Tl2 O2\n1.0\n1.891300 6.839558 0.000000\n-1.891300 6.839558 0.000000\n0.000000 1.904435 6.265490\nRb Tl O\n2 2 2\ndirect\n0.873900 0.873900 0.344670 Rb\n0.126100 0.126100 0.655330 Rb\n0.644739 0.644739 0.145521 Tl\n0.355261 0.355261 0.854479 Tl\n0.249340 0.249340 0.212046 O\n0.750660 0.750660 0.787954 O\n",
"nsites": 6,
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"elements": [
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"Tl",
"O"
],
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"density": 6.266352071100513,
"density_atomic": 0.03701500004439347,
"volume": 162.0964471917865,
"volume_molar": 16.269460361414087,
"formula_full": "Rb2 Tl2 O2",
"formula_reduced": "RbTlO",
"formula_anonymous": "ABC",
"energy": -23.60634324,
"energy_per_atom": -3.9343905400000003,
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"updated_at": "2021-11-28T01:35:12.603000Z",
"spacegroup": 12
},
{
"id": "mp-1019089",
"created_at": "2022-09-04T14:41:00.206161Z",
"structure_string": "K2 Mg2 As2\n1.0\n4.586082 0.000000 0.000000\n0.000000 4.586082 0.000000\n0.000000 0.000000 7.828816\nK Mg As\n2 2 2\ndirect\n0.000000 0.500000 0.355136 K\n0.500000 0.000000 0.644864 K\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.000000 Mg\n0.000000 0.500000 0.807431 As\n0.500000 0.000000 0.192569 As\n",
"nsites": 6,
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"elements": [
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"Mg",
"As"
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"density": 2.7899713309254297,
"density_atomic": 0.03643942647420042,
"volume": 164.65681764360582,
"volume_molar": 16.526442215724096,
"formula_full": "K2 Mg2 As2",
"formula_reduced": "KMgAs",
"formula_anonymous": "ABC",
"energy": -18.83405764,
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"updated_at": "2021-11-28T01:34:59.764000Z",
"spacegroup": 129
},
{
"id": "mp-1094413",
"created_at": "2022-09-04T14:40:59.559000Z",
"structure_string": "Y3 Mg3\n1.0\n1.724039 -8.866022 0.000000\n1.724039 8.866022 0.000000\n0.000000 0.000000 5.561540\nY Mg\n3 3\ndirect\n0.999389 0.000611 0.000000 Y\n0.667798 0.332202 0.000000 Y\n0.444483 0.555517 0.500000 Y\n0.333579 0.666421 0.000000 Mg\n0.111308 0.888692 0.500000 Mg\n0.776777 0.223223 0.500000 Mg\n",
"nsites": 6,
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"elements": [
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"Mg"
],
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"density": 3.3170915043907385,
"density_atomic": 0.035289889547061006,
"volume": 170.02036778830578,
"volume_molar": 17.064776448135788,
"formula_full": "Y3 Mg3",
"formula_reduced": "YMg",
"formula_anonymous": "AB",
"energy": -23.90854511,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:08.022000Z",
"spacegroup": 38
},
{
"id": "mp-864641",
"created_at": "2022-09-04T14:41:01.914601Z",
"structure_string": "Ho2 Cl4\n1.0\n6.871106 0.000000 0.000000\n0.000000 6.871106 0.000000\n0.000000 0.000000 3.459470\nHo Cl\n2 4\ndirect\n0.000000 0.000000 0.000000 Ho\n0.500000 0.500000 0.500000 Ho\n0.280475 0.280475 0.000000 Cl\n0.719525 0.719525 0.000000 Cl\n0.219525 0.780475 0.500000 Cl\n0.780475 0.219525 0.500000 Cl\n",
"nsites": 6,
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],
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"density": 4.795422945091673,
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"volume": 163.32883550303504,
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"formula_full": "Ho2 Cl4",
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"updated_at": "2021-11-28T01:35:13.177000Z",
"spacegroup": 136
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{
"id": "mp-1217694",
"created_at": "2022-09-04T14:41:07.171918Z",
"structure_string": "Tb2 Ga3 Cu1\n1.0\n-2.191469 -3.796858 0.000020\n-2.191530 3.796893 -0.000018\n0.000003 0.000038 -7.232500\nTb Ga Cu\n2 3 1\ndirect\n0.999994 0.000005 0.731608 Tb\n0.999992 0.000006 0.260439 Tb\n0.333374 0.666630 0.475554 Ga\n0.333342 0.666663 0.045862 Ga\n0.666655 0.333343 0.950678 Ga\n0.666644 0.333353 0.535858 Cu\n",
"nsites": 6,
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"Ga",
"Cu"
],
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"density": 8.147627144368757,
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"volume": 120.36110622977618,
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"formula_full": "Tb2 Ga3 Cu1",
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"updated_at": "2021-11-28T01:35:13.882000Z",
"spacegroup": 156
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{
"id": "mp-1094599",
"created_at": "2022-09-04T14:41:04.719910Z",
"structure_string": "Li1 Mg5\n1.0\n1.583852 -8.266157 0.000000\n1.583852 8.266157 0.000000\n0.000000 0.000000 5.124735\nLi Mg\n1 5\ndirect\n0.777694 0.222306 0.500000 Li\n0.999970 0.000030 0.000000 Mg\n0.332444 0.667556 0.000000 Mg\n0.667676 0.332324 0.000000 Mg\n0.112240 0.887760 0.500000 Mg\n0.443309 0.556691 0.500000 Mg\n",
"nsites": 6,
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"elements": [
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"density": 1.5897090395016062,
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"volume": 134.18984633610373,
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"formula_full": "Li1 Mg5",
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"energy": -10.15082619,
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"updated_at": "2021-11-28T01:35:12.017000Z",
"spacegroup": 38
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{
"id": "mp-9827",
"created_at": "2022-09-04T14:41:09.209277Z",
"structure_string": "Rb2 Hg4\n1.0\n-2.703651 4.324049 4.879641\n2.703651 -4.324049 4.879641\n2.703651 4.324049 -4.879641\nRb Hg\n2 4\ndirect\n0.302384 0.052384 0.250000 Rb\n0.697616 0.947616 0.750000 Rb\n0.103193 0.664671 0.438522 Hg\n0.896807 0.335329 0.561478 Hg\n0.273852 0.335329 0.938522 Hg\n0.726148 0.664671 0.061478 Hg\n",
"nsites": 6,
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"density": 7.082796396387336,
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"volume": 228.18605487152593,
"volume_molar": 22.90280903175688,
"formula_full": "Rb2 Hg4",
"formula_reduced": "RbHg2",
"formula_anonymous": "AB2",
"energy": -4.79314856,
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"updated_at": "2021-11-28T01:35:09.943000Z",
"spacegroup": 74
}
]
}