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{
"id": "mp-1019895",
"created_at": "2022-09-04T14:48:30.202810Z",
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{
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"structure_string": "K4 Pd6 Se8\n1.0\n0.000000 5.609296 13.474988\n3.215515 0.000000 13.474988\n3.215515 5.609296 0.000000\nK Pd Se\n4 6 8\ndirect\n0.823368 0.823368 0.676632 K\n0.676632 0.676632 0.823368 K\n0.426632 0.426632 0.573368 K\n0.573368 0.573368 0.426632 K\n0.750929 0.750929 0.249071 Pd\n0.000929 0.000929 0.499071 Pd\n0.499071 0.499071 0.000929 Pd\n0.000000 0.000000 0.000000 Pd\n0.250000 0.250000 0.250000 Pd\n0.249071 0.249071 0.750929 Pd\n0.777984 0.099344 0.889267 Se\n0.099344 0.777984 0.233406 Se\n0.889267 0.233406 0.777984 Se\n0.016594 0.360733 0.150656 Se\n0.472016 0.150656 0.360733 Se\n0.233406 0.889267 0.099344 Se\n0.360733 0.016594 0.472016 Se\n0.150656 0.472016 0.016594 Se\n",
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"formula_full": "K4 Pd6 Se8",
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{
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{
"id": "mp-1205571",
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"formula_full": "Ba3 Pu1 O6",
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"spacegroup": 225
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{
"id": "mp-23136",
"created_at": "2022-09-04T14:48:30.131858Z",
"structure_string": "K2 Bi2 W4 O16\n1.0\n5.453901 5.560233 0.000000\n-5.453901 5.560233 0.000000\n0.000000 4.907882 5.713510\nK Bi W O\n2 2 4 16\ndirect\n0.713324 0.286676 0.250000 K\n0.286676 0.713324 0.750000 K\n0.719737 0.280263 0.750000 Bi\n0.280263 0.719737 0.250000 Bi\n0.189765 0.198966 0.785961 W\n0.198966 0.189765 0.285961 W\n0.801034 0.810235 0.714039 W\n0.810235 0.801034 0.214039 W\n0.456648 0.273002 0.683863 O\n0.726998 0.543352 0.816137 O\n0.543352 0.726998 0.316137 O\n0.273002 0.456648 0.183863 O\n0.134258 0.440166 0.633667 O\n0.559834 0.865742 0.866333 O\n0.865742 0.559834 0.366333 O\n0.440166 0.134258 0.133667 O\n0.130023 0.245986 0.057123 O\n0.754014 0.869977 0.442877 O\n0.869977 0.754014 0.942877 O\n0.245986 0.130023 0.557123 O\n0.092317 0.875594 0.471894 O\n0.124406 0.907683 0.028106 O\n0.907683 0.124406 0.528106 O\n0.875594 0.092317 0.971894 O\n",
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"density": 7.128121938287872,
"density_atomic": 0.06925928646287129,
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"formula_full": "K2 Bi2 W4 O16",
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"spacegroup": 15
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{
"id": "mp-38103",
"created_at": "2022-09-04T14:48:30.141173Z",
"structure_string": "Na1 Cl1 O4\n1.0\n-2.541446 2.541446 3.288260\n2.541446 -2.541446 3.288260\n2.541446 2.541446 -3.288260\nNa Cl O\n1 1 4\ndirect\n0.500000 0.500000 0.000000 Na\n0.000000 0.000000 0.000000 Cl\n0.035194 0.035194 0.330535 O\n0.964806 0.295341 0.000000 O\n0.295341 0.964806 0.000000 O\n0.704659 0.704659 0.669465 O\n",
"nsites": 6,
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"volume": 84.95479838876899,
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"updated_at": "2021-11-28T01:39:49.864000Z",
"spacegroup": 121
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{
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"created_at": "2022-09-04T14:48:30.162349Z",
"structure_string": "Mg1 Ti1 Ir2\n1.0\n0.000000 3.100973 3.100973\n3.100973 0.000000 3.100973\n3.100973 3.100973 0.000000\nMg Ti Ir\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Ti\n0.750000 0.750000 0.750000 Ir\n0.250000 0.250000 0.250000 Ir\n",
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{
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"structure_string": "Li2 V1 Fe1 S4\n1.0\n1.692750 -2.931928 0.000000\n1.692750 2.931928 0.000000\n0.000000 0.000000 11.984657\nLi V Fe S\n2 1 1 4\ndirect\n0.000000 0.000000 0.758326 Li\n0.000000 0.000000 0.241674 Li\n0.000000 0.000000 0.500000 V\n0.000000 0.000000 0.000000 Fe\n0.666667 0.333333 0.900531 S\n0.666667 0.333333 0.383099 S\n0.333333 0.666667 0.616901 S\n0.333333 0.666667 0.099469 S\n",
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{
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"structure_string": "Nb6 Cr7\n1.0\n-4.754129 0.000000 1.254719\n-2.542638 4.208449 0.000000\n-4.764071 -0.006007 -8.417004\nNb Cr\n6 7\ndirect\n0.832617 0.832617 0.502148 Nb\n0.167383 0.167383 0.497852 Nb\n0.649396 0.649396 0.051813 Nb\n0.350604 0.350604 0.948187 Nb\n0.547427 0.547427 0.357719 Nb\n0.452573 0.452573 0.642281 Nb\n0.000000 0.000000 0.000000 Cr\n0.905108 0.409926 0.779858 Cr\n0.409926 0.905108 0.779858 Cr\n0.905108 0.905108 0.779858 Cr\n0.094892 0.590074 0.220142 Cr\n0.590074 0.094892 0.220142 Cr\n0.094892 0.094892 0.220142 Cr\n",
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{
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"created_at": "2022-09-04T14:48:30.432170Z",
"structure_string": "Mo4 Pb4 Se4 O24\n1.0\n-7.061850 0.000000 0.000000\n-0.026795 -7.332370 0.000000\n1.945563 1.796812 10.777909\nMo Pb Se O\n4 4 4 24\ndirect\n0.158698 0.952670 0.800545 Mo\n0.841302 0.047330 0.199455 Mo\n0.159364 0.449962 0.797359 Mo\n0.840636 0.550038 0.202641 Mo\n0.750632 0.861367 0.505720 Pb\n0.249368 0.138633 0.494280 Pb\n0.648745 0.710801 0.841451 Pb\n0.351255 0.289199 0.158549 Pb\n0.290678 0.640512 0.533976 Se\n0.709322 0.359488 0.466024 Se\n0.608608 0.194302 0.784417 Se\n0.391392 0.805698 0.215583 Se\n0.172958 0.047917 0.955865 O\n0.827042 0.952083 0.044135 O\n0.908570 0.889044 0.756285 O\n0.091430 0.110956 0.243715 O\n0.137988 0.184773 0.727935 O\n0.862012 0.815227 0.272065 O\n0.262001 0.710739 0.823553 O\n0.737999 0.289261 0.176447 O\n0.184640 0.842209 0.598540 O\n0.815360 0.157791 0.401460 O\n0.473944 0.023257 0.825274 O\n0.526056 0.976743 0.174726 O\n0.183823 0.430894 0.953465 O\n0.816177 0.569106 0.046535 O\n0.914091 0.501938 0.757919 O\n0.085909 0.498062 0.242081 O\n0.204780 0.465631 0.603381 O\n0.795220 0.534369 0.396619 O\n0.478424 0.393235 0.813233 O\n0.521576 0.606765 0.186767 O\n0.528028 0.673277 0.608839 O\n0.471972 0.326723 0.391161 O\n0.563547 0.140058 0.623255 O\n0.436453 0.859942 0.376745 O\n",
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"formula_full": "Mo4 Pb4 Se4 O24",
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{
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"structure_string": "K1 Rb2 Er1 Cl6\n1.0\n0.000000 5.608681 5.608681\n5.608681 0.000000 5.608681\n5.608681 5.608681 0.000000\nK Rb Er Cl\n1 2 1 6\ndirect\n0.500000 0.500000 0.500000 K\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Er\n0.767242 0.232758 0.232758 Cl\n0.232758 0.232758 0.767242 Cl\n0.232758 0.767242 0.767242 Cl\n0.232758 0.767242 0.232758 Cl\n0.767242 0.232758 0.767242 Cl\n0.767242 0.767242 0.232758 Cl\n",
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"spacegroup": 225
},
{
"id": "mp-1187086",
"created_at": "2022-09-04T14:48:30.436818Z",
"structure_string": "Sr2 Hg1 Ge1\n1.0\n0.000000 3.939872 3.939872\n3.939872 0.000000 3.939872\n3.939872 3.939872 0.000000\nSr Hg Ge\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Sr\n0.250000 0.250000 0.250000 Sr\n0.000000 0.000000 0.000000 Hg\n0.500000 0.500000 0.500000 Ge\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Sr",
"Hg",
"Ge"
],
"chemical_system": "Ge-Hg-Sr",
"density": 6.088441826213512,
"density_atomic": 0.03270270359150001,
"volume": 122.31404626251354,
"volume_molar": 18.41481008795021,
"formula_full": "Sr2 Hg1 Ge1",
"formula_reduced": "Sr2HgGe",
"formula_anonymous": "ABC2",
"energy": -10.54911325,
"energy_per_atom": -2.6372783125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -10.54911325,
"band_gap": 0.0453999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0012479,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:52.609000Z",
"spacegroup": 225
}
]
}