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{
"id": "mp-580439",
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"structure_string": "U1 Fe5 Si3\n1.0\n3.926378 0.000000 0.000000\n0.000000 3.926378 0.000000\n0.000000 0.000000 7.544114\nU Fe Si\n1 5 3\ndirect\n0.000000 0.000000 0.000000 U\n0.000000 0.500000 0.311562 Fe\n0.500000 0.000000 0.311562 Fe\n0.500000 0.000000 0.688438 Fe\n0.500000 0.500000 0.500000 Fe\n0.000000 0.500000 0.688438 Fe\n0.500000 0.500000 0.157834 Si\n0.500000 0.500000 0.842166 Si\n0.000000 0.000000 0.500000 Si\n",
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{
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{
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"structure_string": "Mg6 Si16 Ir6\n1.0\n0.000000 6.138290 6.138290\n6.138290 0.000000 6.138290\n6.138290 6.138290 0.000000\nMg Si Ir\n6 16 6\ndirect\n0.850341 0.850341 0.850341 Mg\n0.850341 0.850341 0.448976 Mg\n0.850341 0.448976 0.850341 Mg\n0.500000 0.500000 0.500000 Mg\n0.448976 0.850341 0.850341 Mg\n0.250000 0.250000 0.250000 Mg\n0.890147 0.470520 0.470520 Si\n0.777740 0.074087 0.074087 Si\n0.470520 0.890147 0.168813 Si\n0.470520 0.470520 0.890147 Si\n0.470520 0.168813 0.470520 Si\n0.890147 0.168813 0.470520 Si\n0.168813 0.470520 0.470520 Si\n0.168813 0.470520 0.890147 Si\n0.074087 0.777740 0.074087 Si\n0.470520 0.470520 0.168813 Si\n0.890147 0.470520 0.168813 Si\n0.168813 0.890147 0.470520 Si\n0.470520 0.890147 0.470520 Si\n0.074087 0.074087 0.777740 Si\n0.470520 0.168813 0.890147 Si\n0.074087 0.074087 0.074087 Si\n0.244988 0.755012 0.244988 Ir\n0.755012 0.755012 0.244988 Ir\n0.755012 0.244988 0.244988 Ir\n0.244988 0.755012 0.755012 Ir\n0.244988 0.244988 0.755012 Ir\n0.755012 0.244988 0.755012 Ir\n",
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"formula_full": "Mg6 Si16 Ir6",
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{
"id": "mp-1194006",
"created_at": "2022-09-04T14:40:41.204023Z",
"structure_string": "Be8 Si4 O18\n1.0\n4.191264 -7.218184 0.000000\n4.191264 7.218184 0.000000\n0.000000 0.000000 4.667015\nBe Si O\n8 4 18\ndirect\n0.055728 0.608252 0.917410 Be\n0.391748 0.944272 0.917410 Be\n0.944272 0.391748 0.417410 Be\n0.608252 0.055728 0.417410 Be\n0.273741 0.388935 0.598645 Be\n0.611065 0.726259 0.598645 Be\n0.726259 0.611065 0.098645 Be\n0.388935 0.273741 0.098645 Be\n0.061324 0.938676 0.115719 Si\n0.938676 0.061324 0.615719 Si\n0.390095 0.609905 0.092591 Si\n0.609905 0.390095 0.592591 Si\n0.039523 0.960477 0.456389 O\n0.960477 0.039523 0.956389 O\n0.281943 0.718057 0.984062 O\n0.718057 0.281943 0.484062 O\n0.396794 0.603206 0.448276 O\n0.603206 0.396794 0.948276 O\n0.948533 0.719195 0.024695 O\n0.280805 0.051467 0.024695 O\n0.051467 0.280805 0.524695 O\n0.719195 0.948533 0.524695 O\n0.294205 0.397086 0.958756 O\n0.602914 0.705795 0.958756 O\n0.705795 0.602914 0.458756 O\n0.397086 0.294205 0.458756 O\n0.035816 0.588384 0.576975 O\n0.411616 0.964184 0.576975 O\n0.964184 0.411616 0.076975 O\n0.588384 0.035816 0.076975 O\n",
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"elements": [
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{
"id": "mp-18712",
"created_at": "2022-09-04T14:40:54.902929Z",
"structure_string": "Mg18 Pd6\n1.0\n4.021080 -6.964714 0.000000\n4.021080 6.964714 0.000000\n0.000000 0.000000 8.410765\nMg Pd\n18 6\ndirect\n0.000000 0.000000 0.496620 Mg\n0.000000 0.000000 0.996620 Mg\n0.666667 0.333333 0.115581 Mg\n0.333333 0.666667 0.615581 Mg\n0.666667 0.333333 0.615581 Mg\n0.333333 0.666667 0.115581 Mg\n0.376333 0.000000 0.395096 Mg\n0.376333 0.376333 0.895096 Mg\n0.000000 0.623667 0.895096 Mg\n0.000000 0.376333 0.395096 Mg\n0.623667 0.623667 0.395096 Mg\n0.623667 0.000000 0.895096 Mg\n0.718781 0.000000 0.238860 Mg\n0.718781 0.718781 0.738860 Mg\n0.000000 0.281219 0.738860 Mg\n0.000000 0.718781 0.238860 Mg\n0.281219 0.281219 0.238860 Mg\n0.281219 0.000000 0.738860 Mg\n0.672383 0.000000 0.567484 Pd\n0.672383 0.672383 0.067484 Pd\n0.000000 0.327617 0.067484 Pd\n0.000000 0.672383 0.567484 Pd\n0.327617 0.327617 0.567484 Pd\n0.327617 0.000000 0.067484 Pd\n",
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{
"id": "mp-9436",
"created_at": "2022-09-04T14:40:54.910505Z",
"structure_string": "La6 Hf2 Sb10\n1.0\n4.823872 -8.355192 0.000000\n4.823872 8.355192 0.000000\n0.000000 0.000000 6.400833\nLa Hf Sb\n6 2 10\ndirect\n0.617971 0.000000 0.250000 La\n0.617971 0.617971 0.750000 La\n0.382029 0.000000 0.750000 La\n0.382029 0.382029 0.250000 La\n0.000000 0.617971 0.250000 La\n0.000000 0.382029 0.750000 La\n0.000000 0.000000 0.000000 Hf\n0.000000 0.000000 0.500000 Hf\n0.333333 0.666667 0.500000 Sb\n0.666667 0.333333 0.000000 Sb\n0.666667 0.333333 0.500000 Sb\n0.333333 0.666667 0.000000 Sb\n0.742288 0.000000 0.750000 Sb\n0.742288 0.742288 0.250000 Sb\n0.000000 0.257712 0.250000 Sb\n0.000000 0.742288 0.750000 Sb\n0.257712 0.000000 0.250000 Sb\n0.257712 0.257712 0.750000 Sb\n",
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"formula_full": "La6 Hf2 Sb10",
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{
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"structure_string": "Sr1 P2 Os2\n1.0\n-2.041738 2.041738 5.671737\n2.041738 -2.041738 5.671737\n2.041738 2.041738 -5.671737\nSr P Os\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Sr\n0.351760 0.351760 0.000000 P\n0.648240 0.648240 0.000000 P\n0.750000 0.250000 0.500000 Os\n0.250000 0.750000 0.500000 Os\n",
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{
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{
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"id": "mp-28133",
"created_at": "2022-09-04T14:40:54.930197Z",
"structure_string": "Gd12 C4 Cl12\n1.0\n-5.419093 5.419093 5.419093\n5.419093 -5.419093 5.419093\n5.419093 5.419093 -5.419093\nGd C Cl\n12 4 12\ndirect\n0.482295 0.750000 0.017705 Gd\n0.750000 0.232295 0.267705 Gd\n0.232295 0.267705 0.750000 Gd\n0.464591 0.482295 0.232295 Gd\n0.267705 0.017705 0.035409 Gd\n0.232295 0.464591 0.482295 Gd\n0.017705 0.035409 0.267705 Gd\n0.017705 0.482295 0.750000 Gd\n0.482295 0.232295 0.464591 Gd\n0.750000 0.017705 0.482295 Gd\n0.035409 0.267705 0.017705 Gd\n0.267705 0.750000 0.232295 Gd\n0.250000 0.250000 0.250000 C\n0.000000 0.250000 0.500000 C\n0.250000 0.500000 0.000000 C\n0.500000 0.000000 0.250000 C\n0.993128 0.986257 0.743128 Cl\n0.756872 0.743128 0.250000 Cl\n0.986257 0.743128 0.993128 Cl\n0.250000 0.993128 0.506872 Cl\n0.743128 0.993128 0.986257 Cl\n0.506872 0.250000 0.993128 Cl\n0.743128 0.250000 0.756872 Cl\n0.506872 0.756872 0.513743 Cl\n0.756872 0.513743 0.506872 Cl\n0.250000 0.756872 0.743128 Cl\n0.513743 0.506872 0.756872 Cl\n0.993128 0.506872 0.250000 Cl\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Gd",
"C",
"Cl"
],
"chemical_system": "C-Cl-Gd",
"density": 6.157570567874456,
"density_atomic": 0.04398638055725209,
"volume": 636.5606727645065,
"volume_molar": 13.690921334529131,
"formula_full": "Gd12 C4 Cl12",
"formula_reduced": "Gd3CCl3",
"formula_anonymous": "AB3C3",
"energy": -278.60393553,
"energy_per_atom": -9.950140554642857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -271.23593553,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 84.2362474,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:59.201000Z",
"spacegroup": 214
},
{
"id": "mp-1065793",
"created_at": "2022-09-04T14:40:54.932766Z",
"structure_string": "Pu2 Pt2\n1.0\n1.910532 -5.259377 0.000000\n1.910532 5.259377 0.000000\n0.000000 0.000000 4.308981\nPu Pt\n2 2\ndirect\n0.864052 0.135948 0.750000 Pu\n0.135948 0.864052 0.250000 Pu\n0.595998 0.404002 0.750000 Pt\n0.404002 0.595998 0.250000 Pt\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Pu",
"Pt"
],
"chemical_system": "Pt-Pu",
"density": 16.839667468238545,
"density_atomic": 0.046192003297943346,
"volume": 86.59507521679832,
"volume_molar": 13.037193301958673,
"formula_full": "Pu2 Pt2",
"formula_reduced": "PuPt",
"formula_anonymous": "AB",
"energy": -43.81611165,
"energy_per_atom": -10.9540279125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -43.81611165,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.7316571,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:59.942000Z",
"spacegroup": 63
}
]
}