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{
"id": "mp-1214306",
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"structure_string": "Yb20 Si16\n1.0\n7.514864 0.000000 0.000000\n0.000000 7.809747 0.000000\n0.000000 0.000000 15.477952\nYb Si\n20 16\ndirect\n0.316514 0.181340 0.122524 Yb\n0.816514 0.318660 0.377476 Yb\n0.183486 0.681340 0.877476 Yb\n0.683486 0.818660 0.622524 Yb\n0.316514 0.181340 0.377476 Yb\n0.816514 0.318660 0.122524 Yb\n0.183486 0.681340 0.622524 Yb\n0.683486 0.818660 0.877476 Yb\n0.966623 0.820687 0.401127 Yb\n0.466623 0.679313 0.098873 Yb\n0.533377 0.320687 0.598873 Yb\n0.033377 0.179313 0.901127 Yb\n0.033377 0.179313 0.598873 Yb\n0.533377 0.320687 0.901127 Yb\n0.466623 0.679313 0.401127 Yb\n0.966623 0.820687 0.098873 Yb\n0.359672 0.008626 0.750000 Yb\n0.859672 0.491374 0.750000 Yb\n0.140328 0.508626 0.250000 Yb\n0.640328 0.991374 0.250000 Yb\n0.863581 0.523859 0.537263 Si\n0.363581 0.976141 0.962737 Si\n0.636419 0.023859 0.462737 Si\n0.136419 0.476141 0.037263 Si\n0.136419 0.476141 0.462737 Si\n0.636419 0.023859 0.037263 Si\n0.363581 0.976141 0.537263 Si\n0.863581 0.523859 0.962737 Si\n0.973353 0.904551 0.750000 Si\n0.473353 0.595449 0.750000 Si\n0.526647 0.404551 0.250000 Si\n0.026647 0.095449 0.250000 Si\n0.252468 0.379520 0.750000 Si\n0.752468 0.120480 0.750000 Si\n0.247532 0.879520 0.250000 Si\n0.747532 0.620480 0.250000 Si\n",
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{
"id": "mp-1184550",
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"structure_string": "Ge2 C2\n1.0\n1.621627 -2.808741 0.000000\n1.621627 2.808741 0.000000\n0.000000 0.000000 5.335677\nGe C\n2 2\ndirect\n0.666667 0.333333 0.874892 Ge\n0.333333 0.666667 0.374892 Ge\n0.666667 0.333333 0.500107 C\n0.333333 0.666667 0.000107 C\n",
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{
"id": "mp-972521",
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"structure_string": "Sm2 Ge2\n1.0\n2.205117 -5.473403 0.000000\n2.205117 5.473403 0.000000\n0.000000 0.000000 4.016394\nSm Ge\n2 2\ndirect\n0.861471 0.138529 0.750000 Sm\n0.138529 0.861471 0.250000 Sm\n0.582376 0.417624 0.750000 Ge\n0.417624 0.582376 0.250000 Ge\n",
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{
"id": "mp-22146",
"created_at": "2022-09-04T14:43:05.312771Z",
"structure_string": "In6 Pd10\n1.0\n4.245822 0.000000 0.000000\n0.000000 5.772639 0.000000\n0.000000 0.000000 11.276708\nIn Pd\n6 10\ndirect\n0.500000 0.317675 0.859210 In\n0.500000 0.817675 0.640790 In\n0.000000 0.500000 0.500000 In\n0.000000 0.000000 0.000000 In\n0.500000 0.682325 0.140790 In\n0.500000 0.182325 0.359210 In\n0.500000 0.706632 0.386750 Pd\n0.500000 0.293368 0.613250 Pd\n0.000000 0.060691 0.756636 Pd\n0.500000 0.793368 0.886750 Pd\n0.000000 0.439309 0.256636 Pd\n0.000000 0.939309 0.243364 Pd\n0.000000 0.560691 0.743364 Pd\n0.000000 0.500000 0.000000 Pd\n0.000000 0.000000 0.500000 Pd\n0.500000 0.206632 0.113250 Pd\n",
"nsites": 16,
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"density": 10.53268878252785,
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"formula_full": "In6 Pd10",
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{
"id": "mp-1094484",
"created_at": "2022-09-04T14:42:17.999016Z",
"structure_string": "Mg1 Zn5\n1.0\n1.444109 -7.330006 0.000000\n1.444109 7.330006 0.000000\n0.000000 0.000000 4.568673\nMg Zn\n1 5\ndirect\n0.777656 0.222344 0.500000 Mg\n0.000547 0.999453 0.000000 Zn\n0.337695 0.662305 0.000000 Zn\n0.663594 0.336406 0.000000 Zn\n0.106155 0.893845 0.500000 Zn\n0.447685 0.552315 0.500000 Zn\n",
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{
"id": "mp-1188037",
"created_at": "2022-09-04T14:42:19.148629Z",
"structure_string": "Zr6 Br2\n1.0\n3.090305 -5.352564 0.000000\n3.090305 5.352564 0.000000\n0.000000 0.000000 5.404110\nZr Br\n6 2\ndirect\n0.162078 0.324156 0.250000 Zr\n0.675844 0.837922 0.250000 Zr\n0.162078 0.837922 0.250000 Zr\n0.837922 0.675844 0.750000 Zr\n0.324156 0.162078 0.750000 Zr\n0.837922 0.162078 0.750000 Zr\n0.333333 0.666667 0.750000 Br\n0.666667 0.333333 0.250000 Br\n",
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"formula_full": "Zr6 Br2",
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{
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{
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{
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{
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"structure_string": "Ge16 S32\n1.0\n16.427332 0.000000 0.000000\n0.000000 6.856100 0.000000\n0.000000 0.237776 12.564227\nGe S\n16 32\ndirect\n0.997461 0.834571 0.289489 Ge\n0.497461 0.165429 0.210511 Ge\n0.502539 0.834571 0.789489 Ge\n0.846002 0.337074 0.775611 Ge\n0.002539 0.165429 0.710511 Ge\n0.347373 0.837189 0.277689 Ge\n0.691201 0.663882 0.721854 Ge\n0.652627 0.162811 0.722311 Ge\n0.808799 0.663882 0.221854 Ge\n0.153998 0.662926 0.224389 Ge\n0.191201 0.336118 0.778146 Ge\n0.847373 0.162811 0.222311 Ge\n0.152627 0.837189 0.777689 Ge\n0.346002 0.662926 0.724389 Ge\n0.308799 0.336118 0.278146 Ge\n0.653998 0.337074 0.275611 Ge\n0.107837 0.332155 0.637244 S\n0.319817 0.341617 0.718199 S\n0.831602 0.417045 0.109380 S\n0.607837 0.667845 0.862756 S\n0.527907 0.156375 0.795493 S\n0.755782 0.165773 0.353987 S\n0.744218 0.165773 0.853987 S\n0.830925 0.915428 0.108702 S\n0.039580 0.721609 0.131234 S\n0.888626 0.226789 0.616886 S\n0.539580 0.278391 0.368766 S\n0.960420 0.278391 0.868766 S\n0.680183 0.658383 0.281801 S\n0.244218 0.834227 0.646013 S\n0.669075 0.915428 0.608702 S\n0.169075 0.084572 0.891298 S\n0.472093 0.843625 0.204507 S\n0.892163 0.667845 0.362756 S\n0.180183 0.341617 0.218199 S\n0.330925 0.084572 0.391298 S\n0.972093 0.156375 0.295493 S\n0.111374 0.773211 0.383114 S\n0.460420 0.721609 0.631234 S\n0.668398 0.417045 0.609380 S\n0.611374 0.226789 0.116886 S\n0.168398 0.582955 0.890620 S\n0.027907 0.843625 0.704507 S\n0.819817 0.658383 0.781801 S\n0.388626 0.773211 0.883114 S\n0.392163 0.332155 0.137244 S\n0.255782 0.834227 0.146013 S\n0.331602 0.582955 0.390620 S\n",
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{
"id": "mp-1220730",
"created_at": "2022-09-04T14:42:15.887670Z",
"structure_string": "Nd3 Pu1\n1.0\n1.731881 -2.999706 0.000000\n1.731881 2.999706 0.000000\n0.000000 0.000000 11.675386\nNd Pu\n3 1\ndirect\n0.000000 0.000000 0.000000 Nd\n0.666667 0.333333 0.736057 Nd\n0.666667 0.333333 0.263943 Nd\n0.333333 0.666667 0.500000 Pu\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Nd",
"Pu"
],
"chemical_system": "Nd-Pu",
"density": 9.263262627684162,
"density_atomic": 0.03297326921681123,
"volume": 121.31038550343754,
"volume_molar": 18.26370542878911,
"formula_full": "Nd3 Pu1",
"formula_reduced": "Nd3Pu",
"formula_anonymous": "AB3",
"energy": -28.01767642,
"energy_per_atom": -7.004419105,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -28.01767642,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.8657646,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:42.116000Z",
"spacegroup": 187
}
]
}