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{
"id": "mp-570262",
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"structure_string": "Cs6 Zn2 Cl10\n1.0\n-4.706591 4.706591 7.381454\n4.706591 -4.706591 7.381454\n4.706591 4.706591 -7.381454\nCs Zn Cl\n6 2 10\ndirect\n0.165866 0.665866 0.831732 Cs\n0.334134 0.165866 0.500000 Cs\n0.250000 0.250000 0.000000 Cs\n0.834134 0.334134 0.168268 Cs\n0.750000 0.750000 0.000000 Cs\n0.665866 0.834134 0.500000 Cs\n0.750000 0.250000 0.500000 Zn\n0.250000 0.750000 0.500000 Zn\n0.980560 0.203748 0.500000 Cl\n0.703748 0.480560 0.500000 Cl\n0.019440 0.796252 0.500000 Cl\n0.000000 0.000000 0.000000 Cl\n0.203748 0.703748 0.223188 Cl\n0.796252 0.296252 0.776812 Cl\n0.480560 0.980560 0.776812 Cl\n0.296252 0.519440 0.500000 Cl\n0.519440 0.019440 0.223188 Cl\n0.500000 0.500000 0.000000 Cl\n",
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{
"id": "mp-865998",
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"structure_string": "Hf1 Ga1 Ir2\n1.0\n0.000000 3.179861 3.179861\n3.179861 0.000000 3.179861\n3.179861 3.179861 0.000000\nHf Ga Ir\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Hf\n0.500000 0.500000 0.500000 Ga\n0.250000 0.250000 0.250000 Ir\n0.750000 0.750000 0.750000 Ir\n",
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{
"id": "mp-559316",
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"structure_string": "Cs4 V4 S8 O32\n1.0\n4.979061 -0.000009 -0.000097\n-2.489718 4.312027 9.003273\n2.489393 -12.936693 9.003475\nCs V S O\n4 4 8 32\ndirect\n0.750001 0.249999 0.749997 Cs\n0.500001 0.500002 0.499999 Cs\n0.999999 0.000000 0.000003 Cs\n0.250001 0.750000 0.250000 Cs\n0.875057 0.625045 0.874952 V\n0.625060 0.875040 0.624961 V\n0.124954 0.374960 0.125039 V\n0.374919 0.124949 0.375052 V\n0.505779 0.850678 0.839116 S\n0.255777 0.100679 0.589123 S\n0.755771 0.600658 0.089111 S\n0.005820 0.350710 0.339081 S\n0.994214 0.649316 0.660896 S\n0.744193 0.899292 0.410893 S\n0.244206 0.399320 0.910911 S\n0.494240 0.149345 0.160868 S\n0.546428 0.972601 0.879757 O\n0.296434 0.222598 0.629756 O\n0.796441 0.722607 0.129759 O\n0.046405 0.472615 0.379751 O\n0.953571 0.527394 0.620244 O\n0.703595 0.777397 0.370244 O\n0.203575 0.277388 0.870248 O\n0.453555 0.027403 0.120240 O\n0.739889 0.703224 0.662771 O\n0.489918 0.953193 0.412773 O\n0.989900 0.453223 0.912768 O\n0.239898 0.203228 0.162761 O\n0.463958 0.884953 0.749058 O\n0.213959 0.134976 0.499069 O\n0.713977 0.634957 0.999058 O\n0.963964 0.384946 0.249058 O\n0.760093 0.796779 0.837230 O\n0.510107 0.046781 0.587235 O\n0.010106 0.546769 0.087239 O\n0.260093 0.296803 0.337220 O\n0.248562 0.755211 0.610781 O\n0.998589 0.005227 0.360781 O\n0.498564 0.505212 0.860786 O\n0.748542 0.255204 0.110780 O\n0.036038 0.615044 0.750933 O\n0.786049 0.865039 0.500937 O\n0.286012 0.365056 0.000948 O\n0.536044 0.115031 0.250941 O\n0.251440 0.744787 0.889218 O\n0.001442 0.994788 0.639223 O\n0.501455 0.494795 0.139217 O\n0.751406 0.244776 0.389214 O\n",
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{
"id": "mp-1095542",
"created_at": "2022-09-04T14:48:30.450028Z",
"structure_string": "Rb2 Li4 O6\n1.0\n5.750777 0.000000 0.000000\n0.000000 6.070239 0.000000\n0.000000 2.153891 5.694283\nRb Li O\n2 4 6\ndirect\n0.250000 0.844484 0.278380 Rb\n0.750000 0.155516 0.721620 Rb\n0.993294 0.349227 0.185426 Li\n0.493294 0.650773 0.814574 Li\n0.006706 0.650773 0.814574 Li\n0.506706 0.349227 0.185426 Li\n0.250000 0.429604 0.968560 O\n0.750000 0.570396 0.031440 O\n0.250000 0.868630 0.797906 O\n0.750000 0.131370 0.202094 O\n0.250000 0.333727 0.384488 O\n0.750000 0.666273 0.615512 O\n",
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{
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"structure_string": "Ag12 Sb4 S12\n1.0\n16.013594 0.000000 0.000000\n0.000000 6.400638 0.000000\n0.000000 3.126643 6.272732\nAg Sb S\n12 4 12\ndirect\n0.811074 0.710589 0.056984 Ag\n0.742992 0.310965 0.472946 Ag\n0.311074 0.789411 0.943016 Ag\n0.902057 0.467866 0.589685 Ag\n0.242992 0.189035 0.527054 Ag\n0.597943 0.967866 0.589685 Ag\n0.188926 0.289411 0.943016 Ag\n0.257008 0.689035 0.527054 Ag\n0.097943 0.532134 0.410315 Ag\n0.402057 0.032134 0.410315 Ag\n0.688926 0.210589 0.056984 Ag\n0.757008 0.810965 0.472946 Ag\n0.551883 0.672715 0.193161 Sb\n0.051883 0.827285 0.806839 Sb\n0.448117 0.327285 0.806839 Sb\n0.948117 0.172715 0.193161 Sb\n0.057419 0.231297 0.780736 S\n0.442581 0.731297 0.780736 S\n0.557419 0.268703 0.219264 S\n0.167106 0.625523 0.057111 S\n0.636644 0.555731 0.529111 S\n0.136644 0.944269 0.470889 S\n0.942581 0.768703 0.219264 S\n0.363356 0.444269 0.470889 S\n0.863356 0.055731 0.529111 S\n0.667106 0.874477 0.942889 S\n0.332894 0.125523 0.057111 S\n0.832894 0.374477 0.942889 S\n",
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{
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{
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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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"id": "mp-1196979",
"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",
"nsites": 36,
"nelements": 4,
"elements": [
"Mo",
"Pb",
"Se",
"O"
],
"chemical_system": "Mo-O-Pb-Se",
"density": 5.690195521621408,
"density_atomic": 0.06450674499007099,
"volume": 558.0811743879062,
"volume_molar": 9.33567607686133,
"formula_full": "Mo4 Pb4 Se4 O24",
"formula_reduced": "MoPbSeO6",
"formula_anonymous": "ABCD6",
"energy": -252.08576815,
"energy_per_atom": -7.002382448611112,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -222.78976815,
"band_gap": 2.3078,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001748,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:45.406000Z",
"spacegroup": 2
},
{
"id": "mp-1104033",
"created_at": "2022-09-04T14:48:30.428949Z",
"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",
"nsites": 13,
"nelements": 2,
"elements": [
"Nb",
"Cr"
],
"chemical_system": "Cr-Nb",
"density": 7.903961147064081,
"density_atomic": 0.06715613111896289,
"volume": 193.57875123823484,
"volume_molar": 8.967372985397496,
"formula_full": "Nb6 Cr7",
"formula_reduced": "Nb6Cr7",
"formula_anonymous": "A6B7",
"energy": -128.00980522,
"energy_per_atom": -9.846908093846155,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -128.00980522,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0223555,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:56.790000Z",
"spacegroup": 166
}
]
}