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{
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{
"id": "mp-1092291",
"created_at": "2022-09-04T14:42:20.909898Z",
"structure_string": "Sm2 Ge4 Pt4\n1.0\n4.347146 0.000000 0.000000\n0.000000 4.347146 0.000000\n0.000000 0.000000 10.120184\nSm Ge Pt\n2 4 4\ndirect\n0.000000 0.500000 0.251642 Sm\n0.500000 0.000000 0.748358 Sm\n0.500000 0.500000 0.500000 Ge\n0.000000 0.000000 0.500000 Ge\n0.000000 0.500000 0.866708 Ge\n0.500000 0.000000 0.133292 Ge\n0.500000 0.500000 0.000000 Pt\n0.000000 0.000000 0.000000 Pt\n0.000000 0.500000 0.625023 Pt\n0.500000 0.000000 0.374977 Pt\n",
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{
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"structure_string": "Mg12 Si10\n1.0\n3.978183 0.000000 0.000000\n-0.064348 6.935208 0.000000\n-1.882546 -3.095115 15.493506\nMg Si\n12 10\ndirect\n0.770180 0.330081 0.055704 Mg\n0.489064 0.897803 0.501916 Mg\n0.915285 0.647336 0.356804 Mg\n0.065524 0.156999 0.649878 Mg\n0.647639 0.248888 0.824098 Mg\n0.335752 0.569382 0.188011 Mg\n0.953647 0.172319 0.425892 Mg\n0.024387 0.616014 0.575990 Mg\n0.228604 0.569866 0.974402 Mg\n0.288481 0.977357 0.113983 Mg\n0.681847 0.782818 0.882461 Mg\n0.210064 0.096942 0.943427 Mg\n0.521196 0.296847 0.553579 Si\n0.459535 0.496501 0.448903 Si\n0.852253 0.248905 0.215879 Si\n0.125599 0.531062 0.787930 Si\n0.579977 0.866776 0.681108 Si\n0.398024 0.928862 0.323006 Si\n0.850518 0.871575 0.221787 Si\n0.123463 0.906372 0.777704 Si\n0.583808 0.509160 0.695051 Si\n0.395034 0.285404 0.306096 Si\n",
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"formula_full": "Mg12 Si10",
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"updated_at": "2021-11-28T01:35:46.070000Z",
"spacegroup": 1
},
{
"id": "mp-1223862",
"created_at": "2022-09-04T14:42:20.926296Z",
"structure_string": "K2 Zn3 Si1 As4\n1.0\n2.891374 -7.257489 0.000000\n2.891374 7.257489 0.000000\n0.000000 0.000000 5.776483\nK Zn Si As\n2 3 1 4\ndirect\n0.500000 0.000000 0.248531 K\n0.000000 0.500000 0.751469 K\n0.500000 0.500000 0.500000 Zn\n0.500000 0.500000 0.000000 Zn\n0.000000 0.000000 0.500000 Zn\n0.000000 0.000000 0.000000 Si\n0.661531 0.872827 0.766896 As\n0.127173 0.338469 0.233104 As\n0.872827 0.661531 0.233104 As\n0.338469 0.127173 0.766896 As\n",
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"density_atomic": 0.04124923010676356,
"volume": 242.42876713377296,
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"formula_full": "K2 Zn3 Si1 As4",
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"formula_anonymous": "AB2C3D4",
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"updated_at": "2021-11-28T01:35:37.977000Z",
"spacegroup": 21
},
{
"id": "mp-13841",
"created_at": "2022-09-04T14:42:20.926247Z",
"structure_string": "Ir2 F8\n1.0\n0.000000 4.739224 4.864513\n2.979143 0.000000 4.864513\n2.979143 4.739224 0.000000\nIr F\n2 8\ndirect\n0.756882 0.243118 0.243118 Ir\n0.006882 0.493118 0.493118 Ir\n0.247084 0.074787 0.484355 F\n0.193774 0.484355 0.074787 F\n0.712596 0.468678 0.519062 F\n0.299664 0.519062 0.468678 F\n0.730938 0.950336 0.537404 F\n0.781322 0.537404 0.950336 F\n0.175213 0.002916 0.056226 F\n0.765645 0.056226 0.002916 F\n",
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"volume": 137.36242529243245,
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"formula_full": "Ir2 F8",
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"spacegroup": 43
},
{
"id": "mp-1221438",
"created_at": "2022-09-04T14:42:20.929439Z",
"structure_string": "Na2 Co6 O12\n1.0\n-4.236379 2.445863 0.016436\n-1.427665 0.824261 5.643256\n4.241505 7.346466 0.000004\nNa Co O\n2 6 12\ndirect\n0.000001 0.500000 0.166688 Na\n0.500000 0.500000 0.666689 Na\n0.500000 0.000000 0.166666 Co\n0.500000 0.000000 0.833843 Co\n0.500000 0.000000 0.499475 Co\n0.000000 0.000000 0.666668 Co\n0.000000 0.000000 0.333854 Co\n0.000000 0.000000 0.999462 Co\n0.780309 0.172317 0.166664 O\n0.280304 0.172313 0.666667 O\n0.219691 0.827683 0.166664 O\n0.719697 0.827686 0.666667 O\n0.272203 0.171618 0.999283 O\n0.772200 0.171609 0.499281 O\n0.272204 0.171607 0.334047 O\n0.772206 0.171600 0.834051 O\n0.727796 0.828393 0.334048 O\n0.227795 0.828399 0.834052 O\n0.727796 0.828383 0.999284 O\n0.227798 0.828392 0.499282 O\n",
"nsites": 20,
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"elements": [
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],
"chemical_system": "Co-Na-O",
"density": 4.198953200002827,
"density_atomic": 0.08548987521512219,
"volume": 233.94583217805686,
"volume_molar": 7.044273657957978,
"formula_full": "Na2 Co6 O12",
"formula_reduced": "Na(CoO2)3",
"formula_anonymous": "AB3C6",
"energy": -132.1364176,
"energy_per_atom": -6.606820879999999,
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"spacegroup": 12
},
{
"id": "mp-1211786",
"created_at": "2022-09-04T14:42:20.938061Z",
"structure_string": "Li24 Eu4 B12 O36\n1.0\n16.610091 0.000000 0.000000\n0.000000 6.781391 0.000000\n0.000000 1.949764 7.079158\nLi Eu B O\n24 4 12 36\ndirect\n0.964545 0.947085 0.193968 Li\n0.035455 0.052915 0.806032 Li\n0.464545 0.552915 0.806032 Li\n0.535455 0.447085 0.193968 Li\n0.554603 0.911664 0.638934 Li\n0.445397 0.088336 0.361066 Li\n0.054603 0.588336 0.361066 Li\n0.945397 0.411664 0.638934 Li\n0.469035 0.832066 0.043161 Li\n0.530965 0.167934 0.956839 Li\n0.969035 0.667934 0.956839 Li\n0.030965 0.332066 0.043161 Li\n0.706087 0.867288 0.788858 Li\n0.293913 0.132712 0.211142 Li\n0.206087 0.632712 0.211142 Li\n0.793913 0.367288 0.788858 Li\n0.796286 0.954694 0.062834 Li\n0.203714 0.045306 0.937166 Li\n0.296286 0.545306 0.937166 Li\n0.703714 0.454694 0.062834 Li\n0.997116 0.822669 0.574411 Li\n0.002884 0.177331 0.425589 Li\n0.497116 0.677331 0.425589 Li\n0.502884 0.322669 0.574411 Li\n0.691485 0.653494 0.423604 Eu\n0.308515 0.346506 0.576396 Eu\n0.191485 0.846506 0.576396 Eu\n0.808515 0.153494 0.423604 Eu\n0.881818 0.999300 0.790762 B\n0.118182 0.000700 0.209238 B\n0.381818 0.500700 0.209238 B\n0.618182 0.499300 0.790762 B\n0.614553 0.812638 0.059499 B\n0.385447 0.187362 0.940501 B\n0.114553 0.687362 0.940501 B\n0.885447 0.312638 0.059499 B\n0.866200 0.662055 0.419004 B\n0.133800 0.337945 0.580996 B\n0.366200 0.837945 0.580996 B\n0.633800 0.162055 0.419004 B\n0.948033 0.675634 0.414242 O\n0.051967 0.324366 0.585758 O\n0.448033 0.824366 0.585758 O\n0.551967 0.175634 0.414242 O\n0.697065 0.774413 0.075641 O\n0.302935 0.225587 0.924359 O\n0.197065 0.725587 0.924359 O\n0.802935 0.274413 0.075641 O\n0.817537 0.831287 0.344141 O\n0.182463 0.168713 0.655859 O\n0.317537 0.668713 0.655859 O\n0.682463 0.331287 0.344141 O\n0.567382 0.732588 0.218545 O\n0.432618 0.267412 0.781455 O\n0.067382 0.767412 0.781455 O\n0.932618 0.232588 0.218545 O\n0.414009 0.585826 0.035096 O\n0.585991 0.414174 0.964904 O\n0.914009 0.914174 0.964904 O\n0.085991 0.085826 0.035096 O\n0.578981 0.925028 0.894670 O\n0.421019 0.074972 0.105330 O\n0.078981 0.574972 0.105330 O\n0.921019 0.425028 0.894670 O\n0.428386 0.460744 0.373016 O\n0.571614 0.539256 0.626984 O\n0.928386 0.039256 0.626984 O\n0.071614 0.960744 0.373016 O\n0.671682 0.977102 0.507275 O\n0.328318 0.022898 0.492725 O\n0.171682 0.522898 0.492725 O\n0.828318 0.477102 0.507275 O\n0.199475 0.946132 0.231921 O\n0.800525 0.053868 0.768079 O\n0.699475 0.553868 0.768079 O\n0.300525 0.446132 0.231921 O\n",
"nsites": 76,
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"elements": [
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],
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"density_atomic": 0.09531059691414792,
"volume": 797.3929705681924,
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"formula_full": "Li24 Eu4 B12 O36",
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"spacegroup": 14
},
{
"id": "mp-22979",
"created_at": "2022-09-04T14:42:23.144100Z",
"structure_string": "Ga1 Bi1 O3\n1.0\n3.894506 0.000000 0.000000\n0.000000 3.894506 0.000000\n0.000000 0.000000 3.894506\nGa Bi O\n1 1 3\ndirect\n0.500000 0.500000 0.500000 Ga\n0.000000 0.000000 0.000000 Bi\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.000000 O\n0.000000 0.500000 0.500000 O\n",
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"volume": 59.0686617673901,
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"formula_full": "Ga1 Bi1 O3",
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{
"id": "mp-770562",
"created_at": "2022-09-04T14:42:20.915814Z",
"structure_string": "Li12 Al2 Cr2 O12\n1.0\n2.692478 -4.663509 0.000000\n2.692478 4.663509 0.000000\n0.000000 0.000000 9.732503\nLi Al Cr O\n12 2 2 12\ndirect\n0.937399 0.621171 0.422960 Li\n0.062601 0.683771 0.922960 Li\n0.621171 0.937399 0.922960 Li\n0.937399 0.316229 0.077040 Li\n0.683771 0.062601 0.422960 Li\n0.062601 0.378829 0.577040 Li\n0.621171 0.683771 0.577040 Li\n0.378829 0.316229 0.422960 Li\n0.316229 0.378829 0.922960 Li\n0.683771 0.621171 0.077040 Li\n0.378829 0.062601 0.077040 Li\n0.316229 0.937399 0.577040 Li\n0.666667 0.333333 0.750000 Al\n0.333333 0.666667 0.250000 Al\n0.000000 0.000000 0.250000 Cr\n0.000000 0.000000 0.750000 Cr\n0.053449 0.704998 0.134506 O\n0.946551 0.651549 0.634506 O\n0.651549 0.946551 0.134506 O\n0.053449 0.348451 0.365494 O\n0.946551 0.295002 0.865494 O\n0.704998 0.053449 0.634506 O\n0.348451 0.295002 0.634506 O\n0.704998 0.651549 0.865494 O\n0.295002 0.348451 0.134506 O\n0.651549 0.704998 0.365494 O\n0.295002 0.946551 0.365494 O\n0.348451 0.053449 0.865494 O\n",
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],
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"formula_full": "Li12 Al2 Cr2 O12",
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"energy": -175.28511437999998,
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"spacegroup": 163
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{
"id": "mp-1219276",
"created_at": "2022-09-04T14:42:20.924007Z",
"structure_string": "Sm6 Si19 Rh30\n1.0\n7.923787 -13.724402 0.000000\n7.923787 13.724402 0.000000\n0.000000 0.000000 3.881299\nSm Si Rh\n6 19 30\ndirect\n0.899864 0.603301 0.250211 Sm\n0.703437 0.100136 0.250211 Sm\n0.396699 0.296563 0.250211 Sm\n0.099771 0.394998 0.750158 Sm\n0.295227 0.900229 0.750158 Sm\n0.605002 0.704773 0.750158 Sm\n0.133045 0.878814 0.250423 Si\n0.745769 0.866955 0.250423 Si\n0.121186 0.254231 0.250423 Si\n0.867637 0.122405 0.750257 Si\n0.254769 0.132363 0.750257 Si\n0.877595 0.745231 0.750257 Si\n0.318673 0.759229 0.250080 Si\n0.440556 0.681327 0.250080 Si\n0.240771 0.559444 0.250080 Si\n0.681194 0.240903 0.749980 Si\n0.559709 0.318806 0.749980 Si\n0.759097 0.440291 0.749980 Si\n0.935998 0.371250 0.250101 Si\n0.435252 0.064002 0.250101 Si\n0.628750 0.564748 0.250101 Si\n0.063744 0.629135 0.749936 Si\n0.565391 0.936256 0.749936 Si\n0.370865 0.434609 0.749936 Si\n0.000000 0.000000 0.165972 Si\n0.153867 0.736522 0.249655 Rh\n0.582655 0.846133 0.249655 Rh\n0.263478 0.417345 0.249655 Rh\n0.846728 0.263903 0.750314 Rh\n0.417175 0.153272 0.750314 Rh\n0.736097 0.582825 0.750314 Rh\n0.075093 0.536332 0.250010 Rh\n0.461239 0.924907 0.250010 Rh\n0.463668 0.538761 0.250010 Rh\n0.925009 0.463254 0.749707 Rh\n0.538245 0.074991 0.749707 Rh\n0.536746 0.461755 0.749707 Rh\n0.769207 0.725466 0.251200 Rh\n0.956259 0.230793 0.251200 Rh\n0.274534 0.043741 0.251200 Rh\n0.230570 0.275005 0.749202 Rh\n0.044435 0.769430 0.749202 Rh\n0.724995 0.955565 0.749202 Rh\n0.968074 0.840908 0.248691 Rh\n0.872834 0.031926 0.248691 Rh\n0.159092 0.127166 0.248691 Rh\n0.029074 0.146609 0.753346 Rh\n0.117536 0.970926 0.753346 Rh\n0.853391 0.882464 0.753346 Rh\n0.650926 0.426997 0.249885 Rh\n0.776071 0.349074 0.249885 Rh\n0.573003 0.223929 0.249885 Rh\n0.349161 0.572990 0.750220 Rh\n0.223829 0.650839 0.750220 Rh\n0.427010 0.776171 0.750220 Rh\n",
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],
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"density": 8.89687557771106,
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"volume": 844.1766185676169,
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"formula_full": "Sm6 Si19 Rh30",
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"updated_at": "2021-11-28T01:35:47.525000Z",
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},
{
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"created_at": "2022-09-04T14:42:20.932009Z",
"structure_string": "Mg16 Fe4 O20\n1.0\n2.139985 2.141242 -4.260931\n2.140533 2.141849 4.261504\n12.890470 -8.615311 0.000209\nMg Fe O\n16 4 20\ndirect\n0.198979 0.198979 0.601938 Mg\n0.698863 0.698853 0.602064 Mg\n0.449884 0.949202 0.100974 Mg\n0.949211 0.449873 0.100982 Mg\n0.050782 0.550129 0.899021 Mg\n0.550133 0.050782 0.899024 Mg\n0.301149 0.301152 0.397919 Mg\n0.800998 0.801002 0.398079 Mg\n0.149536 0.649508 0.701039 Mg\n0.649544 0.149560 0.700985 Mg\n0.399449 0.399442 0.200414 Mg\n0.899045 0.899036 0.201500 Mg\n0.100949 0.100942 0.798502 Mg\n0.600557 0.600552 0.799586 Mg\n0.350489 0.850455 0.298960 Mg\n0.850436 0.350450 0.299015 Mg\n0.249940 0.750030 0.499998 Fe\n0.499987 0.500020 0.999995 Fe\n0.749916 0.250025 0.500006 Fe\n0.000128 0.000101 0.000006 Fe\n0.500374 0.499605 0.500002 O\n0.999615 0.000393 0.499995 O\n0.744240 0.255776 0.000004 O\n0.255763 0.744213 0.999998 O\n0.350626 0.849330 0.800398 O\n0.849322 0.350606 0.800398 O\n0.599858 0.599715 0.300448 O\n0.099686 0.099813 0.300320 O\n0.900175 0.900300 0.699678 O\n0.400286 0.400143 0.699551 O\n0.150669 0.649372 0.199599 O\n0.649387 0.150666 0.199602 O\n0.807158 0.807147 0.895704 O\n0.299001 0.299010 0.895234 O\n0.052875 0.552884 0.394953 O\n0.552201 0.052199 0.394955 O\n0.447091 0.947137 0.605046 O\n0.947837 0.447761 0.605041 O\n0.701006 0.700987 0.104765 O\n0.192857 0.192850 0.104303 O\n",
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"elements": [
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"chemical_system": "Fe-Mg-O",
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"formula_full": "Mg16 Fe4 O20",
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{
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"created_at": "2022-09-04T14:42:20.933245Z",
"structure_string": "La8 Mg4 Mn4 O24\n1.0\n-3.247283 4.542388 5.504671\n-6.389614 -4.542388 0.138192\n4.794413 -0.017086 8.187912\nLa Mg Mn O\n8 4 4 24\ndirect\n0.875453 0.124547 0.750905 La\n0.125453 0.374547 0.250905 La\n0.375453 0.624547 0.750905 La\n0.625453 0.874547 0.250905 La\n0.624547 0.375453 0.249095 La\n0.874547 0.625453 0.749095 La\n0.124547 0.875453 0.249095 La\n0.374547 0.125453 0.749095 La\n0.750000 0.250000 0.500000 Mg\n0.000000 0.500000 0.000000 Mg\n0.250000 0.750000 0.500000 Mg\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.000000 Mn\n0.750000 0.750000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.250000 0.250000 0.500000 Mn\n0.847486 0.085307 0.241469 O\n0.097486 0.335307 0.741469 O\n0.347486 0.585307 0.241469 O\n0.597486 0.835307 0.741469 O\n0.473755 0.299493 0.535427 O\n0.723755 0.549493 0.035427 O\n0.973755 0.799493 0.535427 O\n0.223755 0.049493 0.035427 O\n0.801317 0.492642 0.468220 O\n0.051317 0.742642 0.968220 O\n0.301317 0.992642 0.468220 O\n0.551317 0.242642 0.968220 O\n0.652514 0.414693 0.758531 O\n0.902514 0.664693 0.258531 O\n0.152514 0.914693 0.758531 O\n0.402514 0.164693 0.258531 O\n0.698683 0.007358 0.531780 O\n0.948683 0.257358 0.031780 O\n0.198683 0.507358 0.531780 O\n0.448683 0.757358 0.031780 O\n0.026245 0.200507 0.464573 O\n0.276245 0.450507 0.964573 O\n0.526245 0.700507 0.464573 O\n0.776245 0.950507 0.964573 O\n",
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"elements": [
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"O"
],
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"volume": 481.90599959842507,
"volume_molar": 7.255264406675549,
"formula_full": "La8 Mg4 Mn4 O24",
"formula_reduced": "La2MgMnO6",
"formula_anonymous": "ABC2D6",
"energy": -328.90062972000004,
"energy_per_atom": -8.222515743,
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"updated_at": "2021-11-28T01:35:43.609000Z",
"spacegroup": 148
},
{
"id": "mp-1529",
"created_at": "2022-09-04T14:42:20.972564Z",
"structure_string": "Lu1 Ir1\n1.0\n3.355690 0.000000 0.000000\n0.000000 3.355690 0.000000\n0.000000 0.000000 3.355690\nLu Ir\n1 1\ndirect\n0.500000 0.500000 0.500000 Lu\n0.000000 0.000000 0.000000 Ir\n",
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"elements": [
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],
"chemical_system": "Ir-Lu",
"density": 16.135682693952617,
"density_atomic": 0.052927879469290055,
"volume": 37.787268639025015,
"volume_molar": 11.378012534007114,
"formula_full": "Lu1 Ir1",
"formula_reduced": "LuIr",
"formula_anonymous": "AB",
"energy": -15.38350126,
"energy_per_atom": -7.69175063,
"energy_above_hull": null,
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"energy_uncorrected": -15.38350126,
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"total_magnetization": 0.0001313,
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"updated_at": "2021-11-28T01:35:45.295000Z",
"spacegroup": 221
}
]
}