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{
"id": "mp-560131",
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{
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"structure_string": "Li1 Pb1 Au2\n1.0\n-5.281349 5.997587 8.481456\n5.281349 -5.997587 8.481456\n5.281349 5.997587 -8.481456\nLi Pb Au\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.500000 0.500000 Pb\n0.000000 0.238679 0.238679 Au\n0.000000 0.761321 0.761321 Au\n",
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{
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"structure_string": "Cs20 Ge4 P12\n1.0\n14.544215 0.000000 0.000000\n0.000000 6.032269 0.000000\n0.000000 0.000000 15.976466\nCs Ge P\n20 4 12\ndirect\n0.560866 0.250000 0.550370 Cs\n0.060866 0.250000 0.949630 Cs\n0.439134 0.750000 0.449630 Cs\n0.939134 0.750000 0.050370 Cs\n0.616389 0.250000 0.310656 Cs\n0.116389 0.250000 0.189344 Cs\n0.383611 0.750000 0.689344 Cs\n0.883611 0.750000 0.810656 Cs\n0.854473 0.250000 0.450879 Cs\n0.354473 0.250000 0.049121 Cs\n0.145527 0.750000 0.549121 Cs\n0.645527 0.750000 0.950879 Cs\n0.273681 0.250000 0.793838 Cs\n0.773681 0.250000 0.706162 Cs\n0.726319 0.750000 0.206162 Cs\n0.226319 0.750000 0.293838 Cs\n0.047727 0.250000 0.649074 Cs\n0.547727 0.250000 0.850926 Cs\n0.952273 0.750000 0.350926 Cs\n0.452273 0.750000 0.149074 Cs\n0.261084 0.250000 0.436112 Ge\n0.761084 0.250000 0.063888 Ge\n0.738916 0.750000 0.563888 Ge\n0.238916 0.750000 0.936112 Ge\n0.105454 0.250000 0.412697 P\n0.605454 0.250000 0.087303 P\n0.894546 0.750000 0.587303 P\n0.394546 0.750000 0.912697 P\n0.307179 0.250000 0.573493 P\n0.807179 0.250000 0.926507 P\n0.692821 0.750000 0.426507 P\n0.192821 0.750000 0.073493 P\n0.364800 0.250000 0.327736 P\n0.864800 0.250000 0.172264 P\n0.635200 0.750000 0.672264 P\n0.135200 0.750000 0.827736 P\n",
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{
"id": "mp-764354",
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"structure_string": "Li4 Mn4 F20\n1.0\n5.472968 0.000000 0.000000\n0.000000 5.472968 0.000000\n0.000000 0.000000 11.492108\nLi Mn F\n4 4 20\ndirect\n0.053905 0.315434 0.846430 Li\n0.315434 0.946095 0.596430 Li\n0.684566 0.053905 0.096430 Li\n0.946095 0.684566 0.346430 Li\n0.184709 0.480714 0.117136 Mn\n0.480714 0.815291 0.867136 Mn\n0.519286 0.184709 0.367136 Mn\n0.815291 0.519286 0.617136 Mn\n0.002180 0.728678 0.180915 F\n0.018757 0.769478 0.647964 F\n0.011458 0.515956 0.985308 F\n0.282481 0.429888 0.286288 F\n0.271322 0.002180 0.430915 F\n0.230522 0.018757 0.897964 F\n0.279410 0.583743 0.811488 F\n0.484044 0.011458 0.235308 F\n0.583743 0.720590 0.561488 F\n0.429888 0.717519 0.036288 F\n0.570112 0.282481 0.536288 F\n0.416257 0.279410 0.061488 F\n0.515956 0.988542 0.735308 F\n0.720590 0.416257 0.311488 F\n0.769478 0.981243 0.397964 F\n0.728678 0.997820 0.930915 F\n0.717519 0.570112 0.786288 F\n0.988542 0.484044 0.485308 F\n0.981243 0.230522 0.147964 F\n0.997820 0.271322 0.680915 F\n",
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"density": 3.026958078219434,
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"volume": 344.22746331884656,
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"formula_full": "Li4 Mn4 F20",
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{
"id": "mp-1518286",
"created_at": "2022-09-04T14:41:35.317073Z",
"structure_string": "Sr1 Eu1 Dy1 Co1 O6\n1.0\n0.000000 -4.028906 -4.028906\n4.028906 0.000000 -4.028906\n4.028906 -4.028906 0.000000\nSr Eu Dy Co O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Eu\n0.500000 0.500000 0.500000 Dy\n-0.000000 0.000000 0.000000 Co\n0.769606 0.230394 0.230394 O\n0.230394 0.769606 0.769606 O\n0.769606 0.230394 0.769606 O\n0.230394 0.769606 0.230394 O\n0.769606 0.769606 0.230394 O\n0.230394 0.230394 0.769606 O\n",
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"formula_full": "Sr1 Eu1 Dy1 Co1 O6",
"formula_reduced": "SrEuDyCoO6",
"formula_anonymous": "ABCDE6",
"energy": -79.63147278000001,
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"spacegroup": 216
},
{
"id": "mp-18834",
"created_at": "2022-09-04T14:41:35.362950Z",
"structure_string": "Sr2 Mo2 O8\n1.0\n-2.744394 2.744394 6.110874\n2.744394 -2.744394 6.110874\n2.744394 2.744394 -6.110874\nSr Mo O\n2 2 8\ndirect\n0.500000 0.500000 0.000000 Sr\n0.250000 0.750000 0.500000 Sr\n0.000000 0.000000 0.000000 Mo\n0.750000 0.250000 0.500000 Mo\n0.533011 0.930383 0.127451 O\n0.947067 0.844440 0.627451 O\n0.594440 0.466989 0.397373 O\n0.069617 0.197067 0.602627 O\n0.680383 0.052933 0.897373 O\n0.216989 0.319617 0.372549 O\n0.802933 0.405560 0.872549 O\n0.155560 0.783011 0.102627 O\n",
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{
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"structure_string": "K10 Mn4 Sn4 S17\n1.0\n7.225609 -7.164465 0.000000\n7.225609 7.164465 0.000000\n0.121770 0.000000 10.174683\nK Mn Sn S\n10 4 4 17\ndirect\n0.000487 0.000487 0.499227 K\n0.499227 0.000487 0.000487 K\n0.000487 0.499227 0.000487 K\n0.498336 0.955699 0.498336 K\n0.498336 0.498336 0.955699 K\n0.955699 0.498336 0.498336 K\n0.656141 0.329983 0.329983 K\n0.329983 0.656141 0.329983 K\n0.329983 0.329983 0.656141 K\n0.670673 0.670673 0.670673 K\n0.863865 0.136480 0.136480 Mn\n0.136480 0.863865 0.136480 Mn\n0.136480 0.136480 0.863865 Mn\n0.864104 0.864104 0.864104 Mn\n0.224227 0.224227 0.224227 Sn\n0.224736 0.775179 0.775179 Sn\n0.775179 0.775179 0.224736 Sn\n0.775179 0.224736 0.775179 Sn\n0.999207 0.999207 0.999207 S\n0.357129 0.357129 0.357129 S\n0.367243 0.643766 0.643766 S\n0.643766 0.643766 0.367243 S\n0.643766 0.367243 0.643766 S\n0.274045 0.993465 0.274045 S\n0.274045 0.274045 0.993465 S\n0.993465 0.274045 0.274045 S\n0.274313 0.004714 0.723856 S\n0.274313 0.723856 0.004714 S\n0.996147 0.724808 0.724808 S\n0.723856 0.004714 0.274313 S\n0.724808 0.724808 0.996147 S\n0.004714 0.723856 0.274313 S\n0.724808 0.996147 0.724808 S\n0.723856 0.274313 0.004714 S\n0.004714 0.274313 0.723856 S\n",
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"formula_full": "K10 Mn4 Sn4 S17",
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{
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"structure_string": "Dy6 Ga2 O12\n1.0\n4.453920 -5.584313 0.000000\n4.453920 5.584313 0.000000\n0.000000 0.000000 5.446313\nDy Ga O\n6 2 12\ndirect\n0.398072 0.601928 0.077551 Dy\n0.601928 0.398072 0.577551 Dy\n0.911788 0.701035 0.030215 Dy\n0.088212 0.298965 0.530215 Dy\n0.298965 0.088212 0.030215 Dy\n0.701035 0.911788 0.530215 Dy\n0.192988 0.807012 0.499816 Ga\n0.807012 0.192988 0.999816 Ga\n0.215600 0.784400 0.837325 O\n0.784400 0.215600 0.337325 O\n0.038575 0.961425 0.357755 O\n0.961425 0.038575 0.857755 O\n0.676249 0.644015 0.302715 O\n0.323751 0.355985 0.802715 O\n0.355985 0.323751 0.302715 O\n0.644015 0.676249 0.802715 O\n0.577972 0.105717 0.820912 O\n0.422028 0.894283 0.320912 O\n0.894283 0.422028 0.820912 O\n0.105717 0.577972 0.320912 O\n",
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"formula_full": "Dy6 Ga2 O12",
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{
"id": "mp-863025",
"created_at": "2022-09-04T14:41:35.280690Z",
"structure_string": "Rb2 Mg1 P4 H8 O16\n1.0\n6.963755 0.000000 0.000000\n0.569299 7.443498 0.000000\n2.636428 0.988694 7.295270\nRb Mg P H O\n2 1 4 8 16\ndirect\n0.400706 0.281185 0.210844 Rb\n0.599294 0.718815 0.789156 Rb\n0.000000 0.500000 0.000000 Mg\n0.151219 0.736047 0.258990 P\n0.732737 0.806139 0.257987 P\n0.267263 0.193861 0.742013 P\n0.848781 0.263953 0.741010 P\n0.245396 0.965208 0.039128 H\n0.877379 0.177125 0.211235 H\n0.881458 0.309771 0.352097 H\n0.414612 0.733339 0.423698 H\n0.585388 0.266661 0.576302 H\n0.118542 0.690229 0.647903 H\n0.122621 0.822875 0.788765 H\n0.754604 0.034792 0.960872 H\n0.182727 0.616558 0.111365 O\n0.746514 0.656111 0.144496 O\n0.754332 0.998556 0.156963 O\n0.250130 0.926197 0.171295 O\n0.941091 0.287161 0.222627 O\n0.908988 0.775349 0.355700 O\n0.227734 0.659479 0.416031 O\n0.539142 0.792593 0.436045 O\n0.460858 0.207407 0.563955 O\n0.772266 0.340521 0.583969 O\n0.091012 0.224651 0.644300 O\n0.058909 0.712839 0.777373 O\n0.749870 0.073803 0.828705 O\n0.245668 0.001444 0.843037 O\n0.253486 0.343889 0.855504 O\n0.817273 0.383442 0.888635 O\n",
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"formula_full": "Rb2 Mg1 P4 H8 O16",
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{
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"structure_string": "Ni3 Pb1\n1.0\n3.808506 0.000000 0.000000\n0.000000 3.808506 0.000000\n0.000000 0.000000 3.808506\nNi Pb\n3 1\ndirect\n0.000000 0.500000 0.500000 Ni\n0.500000 0.000000 0.500000 Ni\n0.500000 0.500000 0.000000 Ni\n0.000000 0.000000 0.000000 Pb\n",
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"spacegroup": 221
},
{
"id": "mp-972960",
"created_at": "2022-09-04T14:41:35.293224Z",
"structure_string": "La2 Ir1 Au1\n1.0\n0.000000 3.688567 3.688567\n3.688567 0.000000 3.688567\n3.688567 3.688567 0.000000\nLa Ir Au\n2 1 1\ndirect\n0.250000 0.250000 0.250000 La\n0.750000 0.750000 0.750000 La\n0.000000 0.000000 0.000000 Ir\n0.500000 0.500000 0.500000 Au\n",
"nsites": 4,
"nelements": 3,
"elements": [
"La",
"Ir",
"Au"
],
"chemical_system": "Au-Ir-La",
"density": 11.034898197835924,
"density_atomic": 0.03985262807769425,
"volume": 100.36979223056116,
"volume_molar": 15.11102542160984,
"formula_full": "La2 Ir1 Au1",
"formula_reduced": "La2IrAu",
"formula_anonymous": "ABC2",
"energy": -24.818323,
"energy_per_atom": -6.20458075,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -24.818323,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:29.969000Z",
"spacegroup": 225
},
{
"id": "mp-780303",
"created_at": "2022-09-04T14:41:35.257572Z",
"structure_string": "Li4 Fe3 Sb1 O8\n1.0\n3.056264 5.234087 0.000000\n-3.056264 5.234087 0.000000\n0.000000 3.423471 5.049990\nLi Fe Sb O\n4 3 1 8\ndirect\n0.500000 0.500000 0.000000 Li\n0.000000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.500000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.000000 0.000000 0.500000 Sb\n0.267272 0.267272 0.749587 O\n0.754104 0.238323 0.272727 O\n0.769068 0.769068 0.728306 O\n0.732728 0.732728 0.250413 O\n0.238323 0.754104 0.272727 O\n0.245896 0.761677 0.727273 O\n0.230932 0.230932 0.271694 O\n0.761677 0.245896 0.727273 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
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"Fe",
"Sb",
"O"
],
"chemical_system": "Fe-Li-O-Sb",
"density": 4.574142440047263,
"density_atomic": 0.09903020221725382,
"volume": 161.5668719417434,
"volume_molar": 6.081115281162957,
"formula_full": "Li4 Fe3 Sb1 O8",
"formula_reduced": "Li4Fe3SbO8",
"formula_anonymous": "AB3C4D8",
"energy": -107.95218674,
"energy_per_atom": -6.74701167125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -95.68818674,
"band_gap": 0.8274999999999997,
"is_gap_direct": false,
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"total_magnetization": 13.0001632,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:26.565000Z",
"spacegroup": 12
}
]
}