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{
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{
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"structure_string": "Li8 Mn3 Fe5 B8 O24\n1.0\n5.236007 0.000000 0.000000\n0.108652 6.032997 0.000000\n0.218780 2.286450 15.998647\nLi Mn Fe B O\n8 3 5 8 24\ndirect\n0.846596 0.064437 0.389072 Li\n0.153428 0.437942 0.108051 Li\n0.652449 0.184394 0.861273 Li\n0.345623 0.314053 0.639674 Li\n0.653078 0.684106 0.359785 Li\n0.347360 0.817073 0.138266 Li\n0.847084 0.561791 0.890272 Li\n0.152162 0.936454 0.609854 Li\n0.169388 0.020059 0.791554 Mn\n0.169404 0.524603 0.291197 Mn\n0.669087 0.772986 0.541439 Mn\n0.672841 0.271811 0.043059 Fe\n0.336061 0.222879 0.460422 Fe\n0.836791 0.472331 0.710443 Fe\n0.829854 0.972558 0.211666 Fe\n0.338369 0.720538 0.960299 Fe\n0.325611 0.037719 0.296340 B\n0.827346 0.287394 0.547004 B\n0.669040 0.465852 0.201921 B\n0.171812 0.212747 0.954068 B\n0.828270 0.788961 0.046449 B\n0.328989 0.535469 0.797564 B\n0.171775 0.714912 0.452760 B\n0.671856 0.963999 0.703061 B\n0.587142 0.012792 0.307159 O\n0.182613 0.166961 0.346052 O\n0.705838 0.176724 0.488737 O\n0.297320 0.329565 0.009541 O\n0.787901 0.080091 0.760453 O\n0.816606 0.331292 0.154443 O\n0.317624 0.077334 0.906777 O\n0.086952 0.263220 0.558460 O\n0.409637 0.489434 0.189185 O\n0.911346 0.237180 0.941943 O\n0.680445 0.417615 0.596036 O\n0.206380 0.425501 0.739075 O\n0.788359 0.578108 0.259789 O\n0.321602 0.579425 0.406793 O\n0.088154 0.762736 0.058232 O\n0.588290 0.511103 0.808875 O\n0.911702 0.738436 0.438687 O\n0.683170 0.920122 0.095499 O\n0.181646 0.665115 0.846407 O\n0.204045 0.926339 0.238308 O\n0.707041 0.677098 0.988744 O\n0.288068 0.831985 0.509713 O\n0.821805 0.829124 0.656811 O\n0.412040 0.987636 0.688785 O\n",
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"formula_full": "Li8 Mn3 Fe5 B8 O24",
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{
"id": "mp-1176979",
"created_at": "2022-09-04T14:45:13.309974Z",
"structure_string": "Li6 Fe1 S4\n1.0\n-1.855525 3.503322 6.166507\n1.855525 -3.503322 6.166507\n1.855525 3.503322 -6.166507\nLi Fe S\n6 1 4\ndirect\n0.425971 0.123365 0.302606 Li\n0.834787 0.368652 0.466135 Li\n0.380580 0.306401 0.074179 Li\n0.767778 0.693599 0.074179 Li\n0.097482 0.631348 0.466135 Li\n0.179241 0.876635 0.302606 Li\n0.706921 0.000000 0.706921 Fe\n0.030522 0.000000 0.030522 S\n0.516574 0.759565 0.757009 S\n0.997444 0.240435 0.757009 S\n0.543881 0.500000 0.043881 S\n",
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{
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"created_at": "2022-09-04T14:45:13.408766Z",
"structure_string": "Ta2 Cr6 Ag4 S16\n1.0\n6.483247 -0.051900 0.540025\n-0.112275 7.603004 1.099707\n-0.067084 -0.115964 12.326924\nTa Cr Ag S\n2 6 4 16\ndirect\n0.146031 0.705012 0.695665 Ta\n0.853969 0.294988 0.304335 Ta\n0.246016 0.888687 0.002314 Cr\n0.753984 0.111313 0.997686 Cr\n0.360133 0.556516 0.292829 Cr\n0.639867 0.443484 0.707171 Cr\n0.363136 0.046270 0.294237 Cr\n0.636864 0.953730 0.705763 Cr\n0.122170 0.200023 0.704199 Ag\n0.877830 0.799977 0.295801 Ag\n0.258400 0.372404 0.000400 Ag\n0.741600 0.627596 0.999600 Ag\n0.124594 0.675217 0.881643 S\n0.875406 0.324783 0.118357 S\n0.088872 0.133734 0.907693 S\n0.911128 0.866266 0.092308 S\n0.226584 0.782625 0.366054 S\n0.773416 0.217375 0.633946 S\n0.192316 0.286223 0.360463 S\n0.807684 0.713777 0.639537 S\n0.324280 0.958279 0.624699 S\n0.675720 0.041721 0.375302 S\n0.326088 0.476596 0.630665 S\n0.673912 0.523404 0.369335 S\n0.420161 0.075446 0.109110 S\n0.579839 0.924554 0.890890 S\n0.371934 0.619489 0.111888 S\n0.628066 0.380511 0.888112 S\n",
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{
"id": "mp-1197332",
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"structure_string": "Fe4 Co2 As4 O28\n1.0\n9.691236 0.000000 0.000000\n0.000000 5.596897 0.000000\n0.000000 1.051300 9.604115\nFe Co As O\n4 2 4 28\ndirect\n0.645403 0.153035 0.450223 Fe\n0.145403 0.346965 0.549777 Fe\n0.354597 0.846965 0.549777 Fe\n0.854597 0.653035 0.450223 Fe\n0.500000 0.500000 0.000000 Co\n0.000000 0.000000 0.000000 Co\n0.930877 0.163083 0.291447 As\n0.430877 0.336917 0.708553 As\n0.069123 0.836917 0.708553 As\n0.569123 0.663083 0.291447 As\n0.993127 0.387379 0.386786 O\n0.493127 0.112621 0.613214 O\n0.006873 0.612621 0.613214 O\n0.506873 0.887379 0.386786 O\n0.985094 0.877334 0.350245 O\n0.485094 0.622666 0.649755 O\n0.014906 0.122666 0.649755 O\n0.514906 0.377334 0.350245 O\n0.004432 0.228813 0.126682 O\n0.504432 0.271187 0.873318 O\n0.995568 0.771187 0.873318 O\n0.495568 0.728813 0.126682 O\n0.754855 0.185862 0.274073 O\n0.254855 0.314138 0.725927 O\n0.245145 0.814138 0.725927 O\n0.745145 0.685862 0.274073 O\n0.737128 0.419799 0.526965 O\n0.237128 0.080201 0.473035 O\n0.262872 0.580201 0.473035 O\n0.762872 0.919799 0.526965 O\n0.353262 0.335057 0.101140 O\n0.853262 0.164943 0.898860 O\n0.646738 0.664943 0.898860 O\n0.146738 0.835057 0.101140 O\n0.697112 0.513567 0.997349 O\n0.197112 0.986433 0.002651 O\n0.302888 0.486433 0.002651 O\n0.802888 0.013567 0.997349 O\n",
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{
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"structure_string": "Ba1 Mg6 Cu1 O8\n1.0\n8.608542 -0.000000 0.000000\n0.000000 4.711351 0.000000\n0.000000 0.000000 4.711351\nBa Mg Cu O\n1 6 1 8\ndirect\n0.500000 0.000000 0.000000 Ba\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.233087 -0.000000 0.500000 Mg\n0.766913 0.000000 0.500000 Mg\n0.233087 0.500000 -0.000000 Mg\n0.766913 0.500000 0.000000 Mg\n0.000000 0.000000 0.000000 Cu\n0.215195 0.000000 0.000000 O\n0.784805 -0.000000 -0.000000 O\n0.248735 0.500000 0.500000 O\n0.751265 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
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{
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"structure_string": "Li8 Fe4 Si4 O16\n1.0\n5.076938 0.000000 0.000000\n0.000000 6.287603 0.000000\n0.000000 0.000000 10.967776\nLi Fe Si O\n8 4 4 16\ndirect\n0.758085 0.000781 0.172694 Li\n0.758230 0.254000 0.910694 Li\n0.758230 0.246000 0.410694 Li\n0.758085 0.499219 0.672694 Li\n0.258085 0.500781 0.327306 Li\n0.258230 0.754000 0.589306 Li\n0.258230 0.746000 0.089306 Li\n0.258085 0.999219 0.827306 Li\n0.257409 0.250065 0.583342 Fe\n0.257409 0.249935 0.083342 Fe\n0.757409 0.750065 0.916658 Fe\n0.757409 0.749935 0.416658 Fe\n0.264113 0.999636 0.334339 Si\n0.264113 0.500364 0.834339 Si\n0.764113 0.499636 0.165661 Si\n0.764113 0.000364 0.665661 Si\n0.087866 0.997500 0.666953 O\n0.155899 0.001743 0.191272 O\n0.157873 0.282561 0.905586 O\n0.663650 0.219086 0.593221 O\n0.663650 0.280914 0.093221 O\n0.157873 0.217439 0.405586 O\n0.155899 0.498257 0.691272 O\n0.087866 0.502500 0.166953 O\n0.587866 0.497500 0.833047 O\n0.655899 0.501743 0.308728 O\n0.657873 0.782561 0.594414 O\n0.163650 0.719086 0.906779 O\n0.163650 0.780914 0.406779 O\n0.657873 0.717439 0.094414 O\n0.655899 0.998257 0.808728 O\n0.587866 0.002500 0.333047 O\n",
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"formula_full": "Li8 Fe4 Si4 O16",
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{
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{
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"structure_string": "Ti1 Be2 Rh1\n1.0\n-7.868060 0.000000 -4.542627\n-7.754117 -1.246881 4.345272\n-4.619607 7.618852 -1.083859\nTi Be Rh\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Ti\n0.723150 0.000000 0.000000 Be\n0.276850 0.000000 0.000000 Be\n0.500000 0.000000 0.000000 Rh\n",
"nsites": 4,
"nelements": 3,
"elements": [
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"Be",
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],
"chemical_system": "Be-Rh-Ti",
"density": 0.5148867127535731,
"density_atomic": 0.007347814852122483,
"volume": 544.3795305817434,
"volume_molar": 81.9582540006496,
"formula_full": "Ti1 Be2 Rh1",
"formula_reduced": "TiBe2Rh",
"formula_anonymous": "ABC2",
"energy": -11.2734121,
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"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -11.2734121,
"band_gap": 0.0,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:36:57.156000Z",
"spacegroup": 139
},
{
"id": "mp-1290530",
"created_at": "2022-09-04T14:45:13.377422Z",
"structure_string": "Li3 Ti1 Mn4 O8\n1.0\n-3.541072 -4.271508 -2.672697\n-5.325023 1.613166 -2.629853\n5.308457 1.547049 -2.633628\nLi Ti Mn O\n3 1 4 8\ndirect\n0.000209 0.000074 0.500331 Li\n0.000096 0.500019 0.000374 Li\n0.500189 0.999846 0.999911 Li\n0.500159 0.499761 0.999630 Ti\n0.000165 0.999925 0.000353 Mn\n0.500121 0.999913 0.499946 Mn\n0.499569 0.499914 0.499508 Mn\n0.999665 0.500168 0.500162 Mn\n0.287741 0.247381 0.751225 O\n0.712296 0.752741 0.248615 O\n0.726314 0.774492 0.726291 O\n0.273250 0.225826 0.273577 O\n0.253122 0.717850 0.217439 O\n0.728933 0.269886 0.229802 O\n0.271056 0.730062 0.770213 O\n0.747116 0.282141 0.782622 O\n",
"nsites": 16,
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"elements": [
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"Mn",
"O"
],
"chemical_system": "Li-Mn-O-Ti",
"density": 4.188967684466072,
"density_atomic": 0.09692329941625781,
"volume": 165.07898612989413,
"volume_molar": 6.213305568701939,
"formula_full": "Li3 Ti1 Mn4 O8",
"formula_reduced": "Li3TiMn4O8",
"formula_anonymous": "AB3C4D8",
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"updated_at": "2021-11-28T01:36:57.791000Z",
"spacegroup": 2
},
{
"id": "mp-1044793",
"created_at": "2022-09-04T14:45:13.327011Z",
"structure_string": "Pr2 Zn2 Co4 O12\n1.0\n5.327707 0.000000 0.000000\n0.000000 5.373464 0.000000\n0.000000 0.000000 7.712561\nPr Zn Co O\n2 2 4 12\ndirect\n0.004422 0.712825 0.000000 Pr\n0.504422 0.287175 0.500000 Pr\n0.481417 0.207265 0.000000 Zn\n0.981417 0.792735 0.500000 Zn\n0.995592 0.245058 0.750109 Co\n0.995592 0.245058 0.249891 Co\n0.495592 0.754942 0.250109 Co\n0.495592 0.754942 0.749891 Co\n0.077514 0.187369 0.500000 O\n0.216157 0.996086 0.807002 O\n0.216157 0.996086 0.192998 O\n0.324520 0.465005 0.190262 O\n0.324520 0.465005 0.809738 O\n0.363355 0.724665 0.500000 O\n0.577514 0.812631 0.000000 O\n0.716157 0.003914 0.692998 O\n0.716157 0.003914 0.307002 O\n0.824520 0.534995 0.690262 O\n0.824520 0.534995 0.309738 O\n0.863355 0.275335 0.000000 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
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"Zn",
"Co",
"O"
],
"chemical_system": "Co-O-Pr-Zn",
"density": 6.320051291412963,
"density_atomic": 0.0905809158593325,
"volume": 220.79706095110552,
"volume_molar": 6.648354902209285,
"formula_full": "Pr2 Zn2 Co4 O12",
"formula_reduced": "PrZn(CoO3)2",
"formula_anonymous": "ABC2D6",
"energy": -136.45745253,
"energy_per_atom": -6.822872626500001,
"energy_above_hull": null,
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"energy_uncorrected": -121.66145253,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 13.9979286,
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"updated_at": "2021-11-28T01:36:57.734000Z",
"spacegroup": 31
},
{
"id": "mp-1211787",
"created_at": "2022-09-04T14:45:13.340140Z",
"structure_string": "Pt4 Rh4 Br16 N20 Cl4\n1.0\n0.000000 -9.671870 0.000000\n-16.558941 0.000000 0.000000\n0.000000 0.000000 -7.702610\nPt Rh Br N Cl\n4 4 16 20 4\ndirect\n0.750000 0.747743 0.411473 Pt\n0.250000 0.252257 0.588527 Pt\n0.250000 0.752257 0.911473 Pt\n0.750000 0.247743 0.088527 Pt\n0.750000 0.856032 0.818019 Rh\n0.250000 0.143968 0.181981 Rh\n0.250000 0.643968 0.318019 Rh\n0.750000 0.356032 0.681981 Rh\n0.750000 0.985199 0.572463 Br\n0.250000 0.014801 0.427537 Br\n0.250000 0.514801 0.072463 Br\n0.750000 0.485199 0.927537 Br\n0.998777 0.723314 0.847150 Br\n0.001223 0.276686 0.152850 Br\n0.001223 0.776686 0.347150 Br\n0.498777 0.276686 0.152850 Br\n0.998777 0.223314 0.652850 Br\n0.501223 0.723314 0.847150 Br\n0.501223 0.223314 0.652850 Br\n0.498777 0.776686 0.347150 Br\n0.750000 0.652317 0.171189 Br\n0.250000 0.347683 0.828811 Br\n0.250000 0.847683 0.671189 Br\n0.750000 0.152317 0.328811 Br\n0.913133 0.818214 0.930404 N\n0.086867 0.181786 0.069596 N\n0.086867 0.681786 0.430404 N\n0.413133 0.181786 0.069596 N\n0.913133 0.318214 0.569596 N\n0.586867 0.818214 0.930404 N\n0.586867 0.318214 0.569596 N\n0.413133 0.681786 0.430404 N\n0.891659 0.937440 0.665727 N\n0.108341 0.062560 0.334273 N\n0.108341 0.562560 0.165727 N\n0.391659 0.062560 0.334273 N\n0.891659 0.437440 0.834273 N\n0.608341 0.937440 0.665727 N\n0.608341 0.437440 0.834273 N\n0.391659 0.562560 0.165727 N\n0.750000 0.782894 0.634740 N\n0.250000 0.217106 0.365260 N\n0.250000 0.717106 0.134740 N\n0.750000 0.282894 0.865260 N\n0.750000 0.457064 0.461272 Cl\n0.250000 0.542936 0.538729 Cl\n0.250000 0.042936 0.961271 Cl\n0.750000 0.957064 0.038728 Cl\n",
"nsites": 48,
"nelements": 5,
"elements": [
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"Rh",
"Br",
"N",
"Cl"
],
"chemical_system": "Br-Cl-N-Pt-Rh",
"density": 3.8933345797282577,
"density_atomic": 0.03890991830583359,
"volume": 1233.618627073899,
"volume_molar": 15.477135450827012,
"formula_full": "Pt4 Rh4 Br16 N20 Cl4",
"formula_reduced": "PtRhBr4N5Cl",
"formula_anonymous": "ABCD4E5",
"energy": -207.21008287,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:55.687000Z",
"spacegroup": 62
}
]
}