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{
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{
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"structure_string": "Mn4 Cd16 O20\n1.0\n0.000028 -4.721796 -4.722104\n-7.106929 -2.360879 0.000024\n-4.743082 7.098031 -7.098466\nMn Cd O\n4 16 20\ndirect\n0.099978 0.600084 0.599527 Mn\n0.000021 0.999892 0.000437 Mn\n0.599982 0.600041 0.599589 Mn\n0.499992 0.999968 0.000411 Mn\n0.799995 0.799995 0.800005 Cd\n0.300002 0.799995 0.800004 Cd\n0.050000 0.799999 0.300005 Cd\n0.550000 0.799999 0.300005 Cd\n0.149181 0.403309 0.896073 Cd\n0.649178 0.403309 0.896078 Cd\n0.950799 0.196703 0.703936 Cd\n0.450803 0.196703 0.703931 Cd\n0.850058 0.599749 0.098662 Cd\n0.350063 0.599747 0.098662 Cd\n0.249936 0.000259 0.501345 Cd\n0.749931 0.000262 0.501345 Cd\n0.900021 0.399915 0.402839 Cd\n0.400023 0.399915 0.402839 Cd\n0.199987 0.200077 0.197164 Cd\n0.699986 0.200077 0.197164 Cd\n0.027115 0.891574 0.648660 O\n0.527121 0.891571 0.648664 O\n0.072897 0.708416 0.951344 O\n0.572892 0.708417 0.951340 O\n0.873312 0.506775 0.739779 O\n0.373317 0.506770 0.739783 O\n0.226696 0.093237 0.860238 O\n0.726695 0.093241 0.860233 O\n0.773460 0.906225 0.140575 O\n0.273452 0.906224 0.140575 O\n0.826557 0.693762 0.459412 O\n0.326550 0.693760 0.459413 O\n0.124736 0.501183 0.250315 O\n0.624730 0.501184 0.250314 O\n0.975282 0.098816 0.349687 O\n0.475287 0.098814 0.349688 O\n0.173232 0.307017 0.555273 O\n0.673228 0.307019 0.555275 O\n0.926751 0.292998 0.044705 O\n0.426754 0.292997 0.044704 O\n",
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{
"id": "mp-23083",
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"structure_string": "K1 As4 Br1 O6\n1.0\n2.673573 -4.630764 0.000000\n2.673573 4.630764 0.000000\n0.000000 0.000000 9.231110\nK As Br O\n1 4 1 6\ndirect\n0.000000 0.000000 0.500000 K\n0.333333 0.666667 0.792205 As\n0.666667 0.333333 0.792205 As\n0.666667 0.333333 0.207795 As\n0.333333 0.666667 0.207795 As\n0.000000 0.000000 0.000000 Br\n0.500000 0.500000 0.315875 O\n0.000000 0.500000 0.684125 O\n0.500000 0.500000 0.684125 O\n0.500000 0.000000 0.684125 O\n0.000000 0.500000 0.315875 O\n0.500000 0.000000 0.315875 O\n",
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"volume": 228.5749412938226,
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"formula_full": "K1 As4 Br1 O6",
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{
"id": "mp-982557",
"created_at": "2022-09-04T14:47:19.304215Z",
"structure_string": "Ho2 Ga6\n1.0\n3.125279 -5.413142 0.000000\n3.125279 5.413142 0.000000\n0.000000 0.000000 4.584624\nHo Ga\n2 6\ndirect\n0.333333 0.666667 0.750000 Ho\n0.666667 0.333333 0.250000 Ho\n0.149532 0.299065 0.250000 Ga\n0.700935 0.850468 0.250000 Ga\n0.149532 0.850468 0.250000 Ga\n0.850468 0.700935 0.750000 Ga\n0.299065 0.149532 0.750000 Ga\n0.850468 0.149532 0.750000 Ga\n",
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{
"id": "mp-1218794",
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"structure_string": "Sr4 Pr2 Fe6 O18\n1.0\n2.765544 4.796964 0.000000\n-2.765544 4.796964 0.000000\n0.000000 0.148422 13.569239\nSr Pr Fe O\n4 2 6 18\ndirect\n0.832423 0.832423 0.083974 Sr\n0.165214 0.165214 0.417241 Sr\n0.167577 0.167577 0.916026 Sr\n0.834786 0.834786 0.582759 Sr\n0.507566 0.507566 0.750476 Pr\n0.492434 0.492434 0.249524 Pr\n0.166512 0.166512 0.166019 Fe\n0.500000 0.500000 0.500000 Fe\n0.833488 0.833488 0.833981 Fe\n0.500000 0.500000 0.000000 Fe\n0.833298 0.833298 0.334485 Fe\n0.166702 0.166702 0.665515 Fe\n0.324290 0.810115 0.095788 O\n0.650710 0.157342 0.421160 O\n0.974703 0.484617 0.756535 O\n0.189885 0.675710 0.904212 O\n0.515383 0.025297 0.243465 O\n0.842658 0.349290 0.578840 O\n0.810115 0.324290 0.095788 O\n0.157342 0.650710 0.421160 O\n0.484617 0.974703 0.756535 O\n0.675710 0.189885 0.904212 O\n0.025297 0.515383 0.243465 O\n0.349290 0.842658 0.578840 O\n0.679048 0.679048 0.928651 O\n0.014378 0.014378 0.263215 O\n0.351890 0.351890 0.603264 O\n0.320952 0.320952 0.071349 O\n0.648110 0.648110 0.396736 O\n0.985622 0.985622 0.736785 O\n",
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"formula_full": "Sr4 Pr2 Fe6 O18",
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{
"id": "mp-1221302",
"created_at": "2022-09-04T14:47:19.271210Z",
"structure_string": "Na2 Zr4 As3 P3 O24\n1.0\n-4.567693 -7.911476 0.000000\n9.135386 0.000000 0.000000\n0.000000 -5.274317 7.795863\nNa Zr As P O\n2 4 3 3 24\ndirect\n0.997018 0.498509 0.504472 Na\n0.002982 0.001491 0.995528 Na\n0.281325 0.640663 0.078012 Zr\n0.296140 0.148070 0.555791 Zr\n0.703860 0.351930 0.944209 Zr\n0.718675 0.859337 0.421988 Zr\n0.500000 0.039376 0.750000 As\n0.789376 0.750000 0.750000 As\n0.210624 0.460624 0.750000 As\n0.209920 0.250000 0.250000 P\n0.790080 0.540080 0.250000 P\n0.500000 0.959920 0.250000 P\n0.344379 0.784318 0.243421 O\n0.196518 0.412200 0.243421 O\n0.972261 0.560061 0.243421 O\n0.990635 0.928609 0.741132 O\n0.196842 0.268233 0.741132 O\n0.330259 0.062026 0.741132 O\n0.669741 0.231767 0.758868 O\n0.803158 0.571391 0.758868 O\n0.009365 0.437974 0.758868 O\n0.027739 0.087800 0.256579 O\n0.803482 0.715682 0.256579 O\n0.655621 0.939939 0.256579 O\n0.359686 0.866642 0.931193 O\n0.575764 0.709122 0.931193 O\n0.202165 0.493044 0.931193 O\n0.208674 0.209918 0.410888 O\n0.590356 0.380438 0.410888 O\n0.379194 0.998756 0.410888 O\n0.620806 0.119562 0.089112 O\n0.409644 0.290082 0.089112 O\n0.791326 0.501244 0.089112 O\n0.797835 0.790878 0.568807 O\n0.424236 0.633358 0.568807 O\n0.640314 0.006956 0.568807 O\n",
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{
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"structure_string": "Rb8 Sn4 O12\n1.0\n3.083171 -6.358781 0.000000\n3.083171 6.358781 0.000000\n0.000000 0.000000 13.664655\nRb Sn O\n8 4 12\ndirect\n0.948029 0.051971 0.136045 Rb\n0.873272 0.126728 0.576226 Rb\n0.626728 0.373272 0.076226 Rb\n0.448029 0.551971 0.363955 Rb\n0.051971 0.948029 0.863955 Rb\n0.373272 0.626728 0.923774 Rb\n0.551971 0.448029 0.636045 Rb\n0.126728 0.873272 0.423774 Rb\n0.758782 0.241218 0.336840 Sn\n0.741218 0.258782 0.836840 Sn\n0.258782 0.741218 0.163160 Sn\n0.241218 0.758782 0.663160 Sn\n0.464700 0.035300 0.250000 O\n0.035300 0.464700 0.750000 O\n0.910763 0.089237 0.359146 O\n0.659032 0.340968 0.445217 O\n0.340968 0.659032 0.554783 O\n0.159032 0.840968 0.054783 O\n0.840968 0.159032 0.945217 O\n0.589237 0.410763 0.859146 O\n0.410763 0.589237 0.140854 O\n0.089237 0.910763 0.640854 O\n0.964700 0.535300 0.250000 O\n0.535300 0.964700 0.750000 O\n",
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{
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{
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"structure_string": "Ca2 W12 N2 Cl36\n1.0\n4.542496 -7.867834 0.000000\n4.542496 7.867834 0.000000\n0.000000 0.000000 18.192908\nCa W N Cl\n2 12 2 36\ndirect\n0.000000 0.000000 0.000000 Ca\n0.000000 0.000000 0.500000 Ca\n0.815550 0.298790 0.835242 W\n0.184450 0.701210 0.164758 W\n0.483240 0.184450 0.835242 W\n0.184450 0.701210 0.335242 W\n0.516760 0.815550 0.164758 W\n0.815550 0.298790 0.664758 W\n0.701210 0.516760 0.835242 W\n0.516760 0.815550 0.335242 W\n0.298790 0.483240 0.164758 W\n0.483240 0.184450 0.664758 W\n0.298790 0.483240 0.335242 W\n0.701210 0.516760 0.664758 W\n0.666667 0.333333 0.750000 N\n0.333333 0.666667 0.250000 N\n0.530954 0.584079 0.750000 Cl\n0.469046 0.415921 0.250000 Cl\n0.053126 0.469046 0.750000 Cl\n0.946874 0.530954 0.250000 Cl\n0.415921 0.946874 0.750000 Cl\n0.584079 0.053126 0.250000 Cl\n0.624407 0.107371 0.926586 Cl\n0.375593 0.892629 0.073414 Cl\n0.482963 0.375593 0.926586 Cl\n0.375593 0.892629 0.426586 Cl\n0.517037 0.624407 0.073414 Cl\n0.624407 0.107371 0.573414 Cl\n0.892629 0.517037 0.926586 Cl\n0.517037 0.624407 0.426586 Cl\n0.107371 0.482963 0.073414 Cl\n0.482963 0.375593 0.573414 Cl\n0.107371 0.482963 0.426586 Cl\n0.892629 0.517037 0.573414 Cl\n0.797858 0.080562 0.750000 Cl\n0.202142 0.919438 0.250000 Cl\n0.282704 0.202142 0.750000 Cl\n0.717296 0.797858 0.250000 Cl\n0.919438 0.717296 0.750000 Cl\n0.080562 0.282704 0.250000 Cl\n0.745606 0.776031 0.901661 Cl\n0.254394 0.223969 0.098339 Cl\n0.030425 0.254394 0.901661 Cl\n0.254394 0.223969 0.401661 Cl\n0.969575 0.745606 0.098339 Cl\n0.745606 0.776031 0.598339 Cl\n0.223969 0.969575 0.901661 Cl\n0.969575 0.745606 0.401661 Cl\n0.776031 0.030425 0.098339 Cl\n0.030425 0.254394 0.598339 Cl\n0.776031 0.030425 0.401661 Cl\n0.223969 0.969575 0.598339 Cl\n",
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{
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"structure_string": "Ba12 Sb8 O4\n1.0\n5.154331 0.000000 0.000000\n0.000000 12.615640 0.000000\n0.000000 0.000000 12.919474\nBa Sb O\n12 8 4\ndirect\n0.500000 0.243646 0.758635 Ba\n0.500000 0.756354 0.241365 Ba\n0.500000 0.743646 0.741365 Ba\n0.500000 0.256354 0.258635 Ba\n0.000000 0.179949 0.982704 Ba\n0.000000 0.820051 0.017296 Ba\n0.000000 0.679949 0.517296 Ba\n0.000000 0.320051 0.482704 Ba\n0.000000 0.471149 0.828512 Ba\n0.000000 0.528851 0.171488 Ba\n0.000000 0.971149 0.671488 Ba\n0.000000 0.028851 0.328512 Ba\n0.500000 0.988465 0.887956 Sb\n0.500000 0.488465 0.612044 Sb\n0.500000 0.511535 0.387956 Sb\n0.500000 0.011535 0.112044 Sb\n0.500000 0.112393 0.521394 Sb\n0.500000 0.887607 0.478606 Sb\n0.500000 0.612393 0.978606 Sb\n0.500000 0.387607 0.021394 Sb\n0.000000 0.270475 0.805860 O\n0.000000 0.729525 0.194140 O\n0.000000 0.770475 0.694140 O\n0.000000 0.229525 0.305860 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
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"O"
],
"chemical_system": "Ba-O-Sb",
"density": 5.309198220988822,
"density_atomic": 0.028568327602412777,
"volume": 840.0911783850115,
"volume_molar": 21.079780531120036,
"formula_full": "Ba12 Sb8 O4",
"formula_reduced": "Ba3Sb2O",
"formula_anonymous": "AB2C3",
"energy": -116.06072581,
"energy_per_atom": -4.835863575416666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -111.77672581,
"band_gap": 0.3327999999999997,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001683,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:06.220000Z",
"spacegroup": 55
},
{
"id": "mp-23790",
"created_at": "2022-09-04T14:47:19.345262Z",
"structure_string": "H8 N4 O6\n1.0\n4.937353 0.000000 0.000000\n0.000000 5.675103 0.000000\n0.000000 0.000000 5.753211\nH N O\n8 4 6\ndirect\n0.553873 0.500000 0.147931 H\n0.312252 0.646694 0.000000 H\n0.312252 0.353306 0.000000 H\n0.687748 0.146694 0.500000 H\n0.553873 0.500000 0.852069 H\n0.446127 0.000000 0.352069 H\n0.446127 0.000000 0.647931 H\n0.687748 0.853306 0.500000 H\n0.026931 0.500000 0.500000 N\n0.434274 0.500000 0.000000 N\n0.565726 0.000000 0.500000 N\n0.973069 0.000000 0.000000 N\n0.898158 0.500000 0.691689 O\n0.101842 0.000000 0.191689 O\n0.101842 0.000000 0.808311 O\n0.282445 0.500000 0.500000 O\n0.717555 0.000000 0.000000 O\n0.898158 0.500000 0.308311 O\n",
"nsites": 18,
"nelements": 3,
"elements": [
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"N",
"O"
],
"chemical_system": "H-N-O",
"density": 1.649020957365584,
"density_atomic": 0.11165913940131435,
"volume": 161.20489640625084,
"volume_molar": 5.393325429775892,
"formula_full": "H8 N4 O6",
"formula_reduced": "H4N2O3",
"formula_anonymous": "A2B3C4",
"energy": -103.26301916,
"energy_per_atom": -5.736834397777778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -99.14101916,
"band_gap": 3.11,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006328,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:00.425000Z",
"spacegroup": 59
},
{
"id": "mp-1110890",
"created_at": "2022-09-04T14:47:19.580160Z",
"structure_string": "K2 Na1 Sb1 Cl6\n1.0\n0.000000 5.389716 5.389716\n5.389716 0.000000 5.389716\n5.389716 5.389716 0.000000\nK Na Sb Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Sb\n0.754047 0.245953 0.245953 Cl\n0.245953 0.245953 0.754047 Cl\n0.245953 0.754047 0.754047 Cl\n0.245953 0.754047 0.245953 Cl\n0.754047 0.245953 0.754047 Cl\n0.754047 0.754047 0.245953 Cl\n",
"nsites": 10,
"nelements": 4,
"elements": [
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"Sb",
"Cl"
],
"chemical_system": "Cl-K-Na-Sb",
"density": 2.3103272463478985,
"density_atomic": 0.0319353999661983,
"volume": 313.13213582996923,
"volume_molar": 18.857257984475144,
"formula_full": "K2 Na1 Sb1 Cl6",
"formula_reduced": "K2NaSbCl6",
"formula_anonymous": "ABC2D6",
"energy": -37.15913913,
"energy_per_atom": -3.715913913,
"energy_above_hull": null,
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"total_magnetization": 0.001281,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:01.112000Z",
"spacegroup": 225
}
]
}