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{
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{
"id": "mp-31924",
"created_at": "2022-09-04T14:39:48.229998Z",
"structure_string": "Li4 Mn4 P8 O28\n1.0\n4.039850 4.734781 0.000000\n-4.039850 4.734781 0.000000\n0.000000 4.479232 13.023018\nLi Mn P O\n4 4 8 28\ndirect\n0.395200 0.165854 0.865166 Li\n0.165854 0.395200 0.365166 Li\n0.834146 0.604800 0.634834 Li\n0.604800 0.834146 0.134834 Li\n0.238966 0.254323 0.140000 Mn\n0.745677 0.761034 0.360000 Mn\n0.254323 0.238966 0.640000 Mn\n0.761034 0.745677 0.860000 Mn\n0.235907 0.881856 0.367281 P\n0.347490 0.756744 0.575869 P\n0.243256 0.652510 0.924131 P\n0.881856 0.235907 0.867281 P\n0.118144 0.764093 0.132719 P\n0.756744 0.347490 0.075869 P\n0.652510 0.243256 0.424131 P\n0.764093 0.118144 0.632719 P\n0.057062 0.725217 0.377312 O\n0.274783 0.942938 0.122688 O\n0.201643 0.562493 0.628064 O\n0.462298 0.762453 0.322029 O\n0.077950 0.690643 0.854110 O\n0.189502 0.119692 0.311242 O\n0.233968 0.895865 0.481871 O\n0.312132 0.408103 0.966034 O\n0.591897 0.687868 0.533966 O\n0.104135 0.766032 0.018129 O\n0.309357 0.922050 0.645890 O\n0.880308 0.810498 0.188758 O\n0.562493 0.201643 0.128064 O\n0.237547 0.537702 0.177971 O\n0.762453 0.462298 0.822029 O\n0.437507 0.798357 0.871936 O\n0.119692 0.189502 0.811242 O\n0.690643 0.077950 0.354110 O\n0.895865 0.233968 0.981871 O\n0.408103 0.312132 0.466034 O\n0.687868 0.591897 0.033966 O\n0.766032 0.104135 0.518129 O\n0.810498 0.880308 0.688758 O\n0.922050 0.309357 0.145890 O\n0.537702 0.237547 0.677971 O\n0.798357 0.437507 0.371936 O\n0.725217 0.057062 0.877312 O\n0.942938 0.274783 0.622688 O\n",
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"formula_full": "Li4 Mn4 P8 O28",
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{
"id": "mp-759293",
"created_at": "2022-09-04T14:39:48.246129Z",
"structure_string": "Li16 Cr8 P8 O32 F8\n1.0\n5.137292 0.000000 0.000000\n0.000000 13.153287 0.000000\n0.000000 6.621762 11.515808\nLi Cr P O F\n16 8 8 32 8\ndirect\n0.744041 0.340824 0.830310 Li\n0.743911 0.581244 0.591221 Li\n0.243911 0.418756 0.908779 Li\n0.719008 0.842663 0.329782 Li\n0.244041 0.659176 0.669690 Li\n0.264592 0.916209 0.169834 Li\n0.764592 0.083791 0.330166 Li\n0.780992 0.842663 0.829782 Li\n0.219008 0.157337 0.170218 Li\n0.235408 0.916209 0.669834 Li\n0.735408 0.083791 0.830166 Li\n0.755959 0.340824 0.330310 Li\n0.280992 0.157337 0.670218 Li\n0.756089 0.581244 0.091221 Li\n0.256089 0.418756 0.408779 Li\n0.255959 0.659176 0.169690 Li\n0.291435 0.424817 0.674491 Cr\n0.791435 0.575183 0.825509 Cr\n0.221578 0.929341 0.397970 Cr\n0.721578 0.070659 0.102030 Cr\n0.278422 0.929341 0.897970 Cr\n0.778422 0.070659 0.602030 Cr\n0.208565 0.424817 0.174491 Cr\n0.708565 0.575183 0.325509 Cr\n0.229961 0.167819 0.915994 P\n0.220337 0.667437 0.420898 P\n0.279663 0.667437 0.920898 P\n0.729961 0.832181 0.584006 P\n0.270039 0.167819 0.415994 P\n0.720337 0.332563 0.079102 P\n0.779663 0.332563 0.579102 P\n0.770039 0.832181 0.084006 P\n0.926958 0.163940 0.912440 O\n0.669674 0.392364 0.645406 O\n0.329373 0.296362 0.851189 O\n0.916972 0.664046 0.421317 O\n0.329529 0.604184 0.547148 O\n0.829529 0.395816 0.952852 O\n0.318073 0.796813 0.359765 O\n0.649673 0.897761 0.143736 O\n0.829373 0.703638 0.648811 O\n0.169674 0.607636 0.854594 O\n0.583028 0.664046 0.921317 O\n0.829792 0.890163 0.456308 O\n0.426958 0.836060 0.587560 O\n0.329792 0.109837 0.043692 O\n0.181927 0.796813 0.859765 O\n0.850327 0.897761 0.643736 O\n0.149673 0.102239 0.356264 O\n0.818073 0.203187 0.140235 O\n0.670208 0.890163 0.956308 O\n0.573042 0.163940 0.412440 O\n0.170208 0.109837 0.543692 O\n0.416972 0.335954 0.078683 O\n0.830326 0.392364 0.145406 O\n0.170627 0.296362 0.351189 O\n0.350327 0.102239 0.856264 O\n0.681927 0.203187 0.640235 O\n0.170471 0.604184 0.047148 O\n0.670471 0.395816 0.452852 O\n0.083028 0.335954 0.578683 O\n0.670627 0.703638 0.148811 O\n0.330326 0.607636 0.354594 O\n0.073042 0.836060 0.087560 O\n0.993382 0.482108 0.730647 F\n0.493382 0.517892 0.769353 F\n0.004479 0.988049 0.223138 F\n0.504479 0.011951 0.276862 F\n0.495521 0.988049 0.723138 F\n0.995521 0.011951 0.776862 F\n0.506618 0.482108 0.230647 F\n0.006618 0.517892 0.269353 F\n",
"nsites": 72,
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"density_atomic": 0.0925272241260576,
"volume": 778.1493574464998,
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"formula_full": "Li16 Cr8 P8 O32 F8",
"formula_reduced": "Li2CrPO4F",
"formula_anonymous": "ABCD2E4",
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"spacegroup": 14
},
{
"id": "mp-1207442",
"created_at": "2022-09-04T14:39:47.351631Z",
"structure_string": "Zr8 Ir2\n1.0\n0.000000 5.043235 5.043235\n5.043235 0.000000 5.043235\n5.043235 5.043235 0.000000\nZr Ir\n8 2\ndirect\n0.392545 0.392545 0.392545 Zr\n0.392545 0.392545 0.822364 Zr\n0.392545 0.822364 0.392545 Zr\n0.857455 0.857455 0.427636 Zr\n0.857455 0.857455 0.857455 Zr\n0.822364 0.392545 0.392545 Zr\n0.857455 0.427636 0.857455 Zr\n0.427636 0.857455 0.857455 Zr\n0.000000 0.000000 0.000000 Ir\n0.250000 0.250000 0.250000 Ir\n",
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"volume": 256.54148959211403,
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"formula_full": "Zr8 Ir2",
"formula_reduced": "Zr4Ir",
"formula_anonymous": "AB4",
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{
"id": "mp-1112370",
"created_at": "2022-09-04T14:39:48.249278Z",
"structure_string": "Cs3 Ce1 Cl6\n1.0\n0.000000 6.040120 6.040120\n6.040120 0.000000 6.040120\n6.040120 6.040120 0.000000\nCs Ce Cl\n3 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Cs\n0.000000 0.000000 0.000000 Ce\n0.772335 0.227665 0.227665 Cl\n0.227665 0.227665 0.772335 Cl\n0.227665 0.772335 0.772335 Cl\n0.227665 0.772335 0.227665 Cl\n0.772335 0.227665 0.772335 Cl\n0.772335 0.772335 0.227665 Cl\n",
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{
"id": "mp-972837",
"created_at": "2022-09-04T14:39:48.249598Z",
"structure_string": "Si1 Bi3\n1.0\n0.000000 3.823620 3.823620\n3.823620 0.000000 3.823620\n3.823620 3.823620 0.000000\nSi Bi\n1 3\ndirect\n0.000000 0.000000 0.000000 Si\n0.250000 0.250000 0.250000 Bi\n0.750000 0.750000 0.750000 Bi\n0.500000 0.500000 0.500000 Bi\n",
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{
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"structure_string": "Ba6 Ti6 N10\n1.0\n6.154952 -0.093495 0.093289\n-0.813454 7.734870 0.008949\n-1.973815 -3.093639 8.405579\nBa Ti N\n6 6 10\ndirect\n0.832118 0.442443 0.621782 Ba\n0.167882 0.557557 0.378218 Ba\n0.645990 0.855537 0.876489 Ba\n0.354010 0.144463 0.123511 Ba\n0.649878 0.660524 0.220869 Ba\n0.350122 0.339476 0.779131 Ba\n0.910997 0.313095 0.968573 Ti\n0.089003 0.686905 0.031427 Ti\n0.701908 0.981661 0.583836 Ti\n0.298092 0.018339 0.416164 Ti\n0.111523 0.897260 0.706640 Ti\n0.888477 0.102740 0.293360 Ti\n0.955193 0.115919 0.781825 N\n0.044807 0.884081 0.218175 N\n0.831563 0.761067 0.546809 N\n0.168437 0.238933 0.453191 N\n0.793825 0.525750 0.932167 N\n0.206175 0.474250 0.067833 N\n0.384032 0.943268 0.615006 N\n0.615968 0.056732 0.384994 N\n0.168426 0.785770 0.869685 N\n0.831574 0.214230 0.130315 N\n",
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{
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{
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"structure_string": "Ge4 N4 O2\n1.0\n2.705859 4.984155 0.000000\n-2.705859 4.984155 0.000000\n0.000000 3.168974 5.064531\nGe N O\n4 4 2\ndirect\n0.377031 0.548215 0.632816 Ge\n0.548215 0.377031 0.132816 Ge\n0.713277 0.863809 0.623900 Ge\n0.863809 0.713277 0.123900 Ge\n0.476726 0.258455 0.498460 N\n0.258455 0.476726 0.998460 N\n0.693188 0.646405 0.484069 N\n0.646405 0.693188 0.984069 N\n0.073689 0.849404 0.510754 O\n0.849404 0.073689 0.010754 O\n",
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"formula_full": "Ge4 N4 O2",
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{
"id": "mp-1225293",
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"structure_string": "Dy1 Al1 Co4\n1.0\n0.000000 0.000000 -4.045439\n-2.454156 -4.250722 0.000000\n-2.532584 4.296002 0.000000\nDy Al Co\n1 1 4\ndirect\n0.000000 0.999981 0.000000 Dy\n0.500000 0.499986 0.000000 Al\n0.000000 0.327691 0.655432 Co\n0.000000 0.672259 0.344568 Co\n0.500000 0.499992 0.500002 Co\n0.500000 0.999990 0.499998 Co\n",
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{
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"structure_string": "Mg16 Si12\n1.0\n6.555760 0.000000 0.000000\n-1.651396 6.783600 0.000000\n-0.365029 -2.381291 12.584849\nMg Si\n16 12\ndirect\n0.580515 0.012606 0.899910 Mg\n0.645188 0.537865 0.882697 Mg\n0.076160 0.851581 0.440837 Mg\n0.117604 0.524185 0.251145 Mg\n0.036859 0.901979 0.951394 Mg\n0.032788 0.297082 0.836844 Mg\n0.522790 0.818089 0.358804 Mg\n0.377557 0.226861 0.354607 Mg\n0.333780 0.875297 0.653285 Mg\n0.409797 0.419856 0.655412 Mg\n0.940278 0.871994 0.211219 Mg\n0.895198 0.209503 0.388112 Mg\n0.952220 0.467063 0.627533 Mg\n0.836690 0.848397 0.729058 Mg\n0.565427 0.487621 0.156316 Mg\n0.483243 0.951068 0.147334 Mg\n0.722359 0.037016 0.552337 Si\n0.257967 0.545716 0.474354 Si\n0.333816 0.265074 0.972890 Si\n0.932882 0.544841 0.049382 Si\n0.266204 0.673952 0.814072 Si\n0.649942 0.202930 0.725803 Si\n0.749598 0.523725 0.355198 Si\n0.197918 0.183626 0.137877 Si\n0.646367 0.655784 0.528398 Si\n0.081434 0.107847 0.621346 Si\n0.292812 0.614442 0.000441 Si\n0.843561 0.200837 0.087529 Si\n",
"nsites": 28,
"nelements": 2,
"elements": [
"Mg",
"Si"
],
"chemical_system": "Mg-Si",
"density": 2.1537644139130867,
"density_atomic": 0.05002956706935627,
"volume": 559.669044530876,
"volume_molar": 12.037163447070157,
"formula_full": "Mg16 Si12",
"formula_reduced": "Mg4Si3",
"formula_anonymous": "A3B4",
"energy": -88.10493251999999,
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"is_stable": null,
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -88.95693252,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0066928,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.516000Z",
"spacegroup": 1
},
{
"id": "mp-1185634",
"created_at": "2022-09-04T14:39:48.385663Z",
"structure_string": "Mg149 Si1\n1.0\n13.803199 -7.969378 0.000000\n-0.000082 15.938611 0.000000\n0.000000 0.000000 15.539113\nMg Si\n149 1\ndirect\n0.803886 0.001396 -0.000000 Mg\n0.197510 0.001393 -0.000000 Mg\n0.998603 0.196114 -0.000000 Mg\n0.197513 0.196119 -0.000000 Mg\n0.398936 0.199473 -0.000000 Mg\n0.800535 0.199466 -0.000000 Mg\n0.599884 0.199775 -0.000000 Mg\n0.198968 0.397936 -0.000000 Mg\n0.399465 0.399527 -0.000000 Mg\n0.000062 0.399537 -0.000000 Mg\n0.599884 0.400117 -0.000000 Mg\n0.800225 0.400117 -0.000000 Mg\n0.400161 0.599839 -0.000000 Mg\n0.199685 0.599843 -0.000000 Mg\n0.600472 0.600535 -0.000000 Mg\n0.000062 0.600524 -0.000000 Mg\n0.800526 0.601063 -0.000000 Mg\n0.400158 0.800317 -0.000000 Mg\n0.198969 0.801032 -0.000000 Mg\n0.602063 0.801031 -0.000000 Mg\n0.998605 0.802489 -0.000000 Mg\n0.803882 0.802487 -0.000000 Mg\n0.600463 0.999937 -0.000000 Mg\n0.399476 0.999937 -0.000000 Mg\n0.065243 0.130491 0.163710 Mg\n0.065248 0.934752 0.163711 Mg\n0.869509 0.934758 0.163710 Mg\n0.266000 0.332111 0.165496 Mg\n0.066111 0.332111 0.165496 Mg\n0.667888 0.734000 0.165496 Mg\n0.066115 0.734004 0.165497 Mg\n0.265996 0.933885 0.165498 Mg\n0.667888 0.933889 0.165496 Mg\n0.266385 0.532769 0.166243 Mg\n0.467231 0.733615 0.166243 Mg\n0.266387 0.733613 0.166242 Mg\n0.066654 0.533330 0.165951 Mg\n0.466675 0.533325 0.165958 Mg\n0.466670 0.933346 0.165952 Mg\n0.466751 0.133365 0.166197 Mg\n0.666611 0.133362 0.166201 Mg\n0.866638 0.333388 0.166202 Mg\n0.466753 0.333388 0.166200 Mg\n0.866634 0.533249 0.166197 Mg\n0.666612 0.533247 0.166200 Mg\n0.666666 0.333333 0.166512 Mg\n0.866112 0.133887 0.167151 Mg\n0.267775 0.133886 0.167149 Mg\n0.866114 0.732225 0.167149 Mg\n0.999999 0.000001 0.332514 Mg\n0.199021 0.999794 0.333175 Mg\n0.800775 0.999798 0.333176 Mg\n0.199023 0.199227 0.333174 Mg\n0.000201 0.199224 0.333176 Mg\n0.800772 0.800977 0.333174 Mg\n0.000205 0.800979 0.333175 Mg\n0.199941 0.399881 0.332585 Mg\n0.199937 0.800062 0.332585 Mg\n0.600118 0.800058 0.332585 Mg\n0.399676 0.999920 0.332912 Mg\n0.600249 0.999931 0.332912 Mg\n0.000071 0.399751 0.332912 Mg\n0.399681 0.399753 0.332913 Mg\n0.600247 0.600320 0.332913 Mg\n0.000080 0.600325 0.332912 Mg\n0.600011 0.200026 0.332699 Mg\n0.600010 0.399991 0.332694 Mg\n0.799975 0.399989 0.332699 Mg\n0.399903 0.199951 0.333023 Mg\n0.800051 0.199950 0.333028 Mg\n0.800049 0.600097 0.333024 Mg\n0.200088 0.600044 0.332669 Mg\n0.399961 0.600040 0.332668 Mg\n0.399957 0.799913 0.332669 Mg\n0.066374 0.132751 0.500000 Mg\n0.866982 0.133016 0.500000 Mg\n0.266036 0.133019 0.500000 Mg\n0.666406 0.132925 0.500000 Mg\n0.466524 0.132927 0.500000 Mg\n0.266477 0.332857 0.500000 Mg\n0.066387 0.332862 0.500000 Mg\n0.666667 0.333334 0.500000 Mg\n0.867075 0.333595 0.500000 Mg\n0.466519 0.333593 0.500000 Mg\n0.666406 0.533481 0.500000 Mg\n0.867074 0.533476 0.500000 Mg\n0.266253 0.532512 0.500000 Mg\n0.066449 0.533222 0.500000 Mg\n0.466778 0.533223 0.500000 Mg\n0.467487 0.733747 0.500000 Mg\n0.266252 0.733748 0.500000 Mg\n0.667143 0.733524 0.500000 Mg\n0.066387 0.733532 0.500000 Mg\n0.866981 0.733964 0.500000 Mg\n0.466779 0.933552 0.500000 Mg\n0.066376 0.933623 0.500000 Mg\n0.867249 0.933626 0.500000 Mg\n0.667138 0.933612 0.500000 Mg\n0.266467 0.933613 0.500000 Mg\n0.200088 0.600044 0.667330 Mg\n0.399961 0.600040 0.667331 Mg\n0.399957 0.799913 0.667330 Mg\n0.399903 0.199951 0.666976 Mg\n0.800051 0.199950 0.666971 Mg\n0.800049 0.600097 0.666975 Mg\n0.600011 0.200026 0.667301 Mg\n0.600010 0.399991 0.667306 Mg\n0.799975 0.399989 0.667301 Mg\n0.399676 0.999920 0.667087 Mg\n0.600249 0.999931 0.667087 Mg\n0.000071 0.399751 0.667087 Mg\n0.399681 0.399753 0.667086 Mg\n0.600247 0.600320 0.667086 Mg\n0.000080 0.600325 0.667087 Mg\n0.199941 0.399881 0.667415 Mg\n0.199937 0.800062 0.667415 Mg\n0.600118 0.800058 0.667415 Mg\n0.199021 0.999794 0.666825 Mg\n0.800775 0.999798 0.666824 Mg\n0.199023 0.199227 0.666826 Mg\n0.000201 0.199224 0.666824 Mg\n0.800772 0.800977 0.666826 Mg\n0.000205 0.800979 0.666825 Mg\n0.999999 0.000001 0.667486 Mg\n0.866112 0.133887 0.832849 Mg\n0.267775 0.133886 0.832851 Mg\n0.866114 0.732225 0.832851 Mg\n0.666666 0.333333 0.833487 Mg\n0.466751 0.133365 0.833803 Mg\n0.666611 0.133362 0.833799 Mg\n0.866638 0.333388 0.833798 Mg\n0.466753 0.333388 0.833800 Mg\n0.866634 0.533249 0.833803 Mg\n0.666612 0.533247 0.833800 Mg\n0.066654 0.533330 0.834048 Mg\n0.466675 0.533325 0.834041 Mg\n0.466670 0.933346 0.834047 Mg\n0.266385 0.532769 0.833756 Mg\n0.467231 0.733615 0.833756 Mg\n0.266387 0.733613 0.833757 Mg\n0.266000 0.332111 0.834504 Mg\n0.066111 0.332111 0.834504 Mg\n0.667888 0.734000 0.834504 Mg\n0.066115 0.734004 0.834503 Mg\n0.265996 0.933885 0.834502 Mg\n0.667888 0.933889 0.834504 Mg\n0.065243 0.130491 0.836290 Mg\n0.065248 0.934752 0.836289 Mg\n0.869509 0.934758 0.836290 Mg\n0.999999 0.000000 -0.000000 Si\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Mg",
"Si"
],
"chemical_system": "Mg-Si",
"density": 1.7726824274255568,
"density_atomic": 0.04387691692571561,
"volume": 3418.6540557066173,
"volume_molar": 13.725077288806755,
"formula_full": "Mg149 Si1",
"formula_reduced": "Mg149Si",
"formula_anonymous": "AB149",
"energy": -247.48608853,
"energy_per_atom": -1.6499072568666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -247.55708853,
"band_gap": 0.3310000000000004,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002381,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.277000Z",
"spacegroup": 187
},
{
"id": "mp-865802",
"created_at": "2022-09-04T14:39:57.696003Z",
"structure_string": "Lu1 Rh3\n1.0\n4.011469 0.000000 0.000000\n0.000000 4.011469 0.000000\n0.000000 0.000000 4.011469\nLu Rh\n1 3\ndirect\n0.500000 0.500000 0.500000 Lu\n0.500000 0.000000 0.000000 Rh\n0.000000 0.500000 0.000000 Rh\n0.000000 0.000000 0.500000 Rh\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Lu",
"Rh"
],
"chemical_system": "Lu-Rh",
"density": 12.442282243401042,
"density_atomic": 0.0619654588765617,
"volume": 64.55209196414087,
"volume_molar": 9.71854460401303,
"formula_full": "Lu1 Rh3",
"formula_reduced": "LuRh3",
"formula_anonymous": "AB3",
"energy": -28.96576272,
"energy_per_atom": -7.24144068,
"energy_above_hull": null,
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"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -28.96576272,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.0088978,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:51.439000Z",
"spacegroup": 221
}
]
}