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{
"id": "mp-555343",
"created_at": "2022-09-04T14:48:30.653656Z",
"structure_string": "Ni10 Se8 Br4 O24\n1.0\n0.053322 -0.039030 7.823186\n6.546214 7.215584 -3.124151\n-5.950133 7.126584 1.183555\nNi Se Br O\n10 8 4 24\ndirect\n0.249997 0.250000 0.750002 Ni\n0.417423 0.839632 0.469448 Ni\n0.082579 0.660369 0.030551 Ni\n0.998387 0.349141 0.525746 Ni\n0.501613 0.150860 0.974254 Ni\n0.750001 0.750002 0.249999 Ni\n0.917411 0.339658 0.969373 Ni\n0.582589 0.160341 0.530627 Ni\n0.498404 0.849088 0.025709 Ni\n0.001597 0.650913 0.474291 Ni\n0.262841 0.573948 0.732451 Se\n0.762840 0.073952 0.232452 Se\n0.737160 0.426048 0.267548 Se\n0.237159 0.926052 0.767549 Se\n0.335659 0.565712 0.271938 Se\n0.835660 0.065732 0.771937 Se\n0.664340 0.434268 0.728062 Se\n0.164341 0.934288 0.228062 Se\n0.701385 0.684478 0.981103 Br\n0.201346 0.184470 0.481123 Br\n0.298652 0.315529 0.018877 Br\n0.798615 0.815523 0.518898 Br\n0.709686 0.189618 0.111255 O\n0.209664 0.689616 0.611250 O\n0.290336 0.810384 0.888750 O\n0.790314 0.310381 0.388745 O\n0.870338 0.476134 0.617295 O\n0.370338 0.976119 0.117308 O\n0.129662 0.523881 0.382692 O\n0.629661 0.023866 0.882706 O\n0.982085 0.192805 0.851926 O\n0.482091 0.692799 0.351919 O\n0.017909 0.807201 0.148081 O\n0.517914 0.307194 0.648075 O\n0.697296 0.329118 0.871581 O\n0.197292 0.829128 0.371586 O\n0.302708 0.670872 0.128414 O\n0.802704 0.170882 0.628419 O\n0.080350 0.532621 0.872975 O\n0.580372 0.032613 0.372990 O\n0.919628 0.467387 0.127010 O\n0.419650 0.967378 0.627025 O\n0.208165 0.422439 0.654330 O\n0.708151 0.922427 0.154339 O\n0.791849 0.577573 0.345660 O\n0.291835 0.077561 0.845670 O\n",
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"formula_full": "Ni10 Se8 Br4 O24",
"formula_reduced": "Ni5Se4(BrO6)2",
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"energy": -267.14388766,
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"updated_at": "2021-11-28T01:39:57.839000Z",
"spacegroup": 2
},
{
"id": "mp-1027549",
"created_at": "2022-09-04T14:48:30.652774Z",
"structure_string": "Mo3 W1 Se6 S2\n1.0\n1.645823 -2.850649 0.000000\n1.645823 2.850649 0.000000\n0.000000 0.000000 37.400004\nMo W Se S\n3 1 6 2\ndirect\n0.333333 0.666667 0.093910 Mo\n0.333333 0.666667 0.469655 Mo\n0.666667 0.333333 0.281776 Mo\n0.666667 0.333333 0.657568 W\n0.333333 0.666667 0.326861 Se\n0.333333 0.666667 0.702871 Se\n0.666667 0.333333 0.424591 Se\n0.666667 0.333333 0.514707 Se\n0.333333 0.666667 0.236721 Se\n0.333333 0.666667 0.612259 Se\n0.666667 0.333333 0.052915 S\n0.666667 0.333333 0.134915 S\n",
"nsites": 12,
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"elements": [
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"chemical_system": "Mo-S-Se-W",
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"volume": 350.93648148000915,
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"formula_full": "Mo3 W1 Se6 S2",
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"formula_anonymous": "AB2C3D6",
"energy": -86.76216269999999,
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"updated_at": "2021-11-28T01:39:50.697000Z",
"spacegroup": 156
},
{
"id": "mp-1017473",
"created_at": "2022-09-04T14:48:30.652508Z",
"structure_string": "La2 Mg12 W2\n1.0\n5.152077 0.000000 0.000000\n0.000000 6.012548 0.000000\n0.000000 0.000000 11.765126\nLa Mg W\n2 12 2\ndirect\n0.500000 0.000000 0.174361 La\n0.500000 0.500000 0.674361 La\n0.500000 0.250858 0.422768 Mg\n0.500000 0.749142 0.422768 Mg\n0.000000 0.732806 0.083280 Mg\n0.000000 0.267194 0.083280 Mg\n0.000000 0.000000 0.341857 Mg\n0.000000 0.500000 0.306708 Mg\n0.500000 0.750858 0.922768 Mg\n0.500000 0.249142 0.922768 Mg\n0.000000 0.232806 0.583280 Mg\n0.000000 0.767194 0.583280 Mg\n0.000000 0.500000 0.841857 Mg\n0.000000 0.000000 0.806708 Mg\n0.500000 0.500000 0.164972 W\n0.500000 0.000000 0.664972 W\n",
"nsites": 16,
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"elements": [
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"density": 4.269933961579543,
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"volume": 364.449605350629,
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"formula_full": "La2 Mg12 W2",
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"updated_at": "2021-11-28T01:39:53.397000Z",
"spacegroup": 38
},
{
"id": "mp-1201926",
"created_at": "2022-09-04T14:48:30.651385Z",
"structure_string": "Nd8 Fe8 Sb24\n1.0\n6.147344 0.000000 0.000000\n0.000000 12.133969 0.000000\n0.000000 0.000000 12.725729\nNd Fe Sb\n8 8 24\ndirect\n0.250000 0.500000 0.701441 Nd\n0.750000 0.000000 0.298559 Nd\n0.750000 0.500000 0.298559 Nd\n0.250000 0.000000 0.701441 Nd\n0.224714 0.250000 0.304944 Nd\n0.775286 0.750000 0.695056 Nd\n0.275286 0.750000 0.304944 Nd\n0.724714 0.250000 0.695056 Nd\n0.461480 0.361425 0.100363 Fe\n0.538520 0.861425 0.899637 Fe\n0.038520 0.638575 0.100363 Fe\n0.961480 0.138575 0.899637 Fe\n0.538520 0.638575 0.899637 Fe\n0.461480 0.138575 0.100363 Fe\n0.961480 0.361425 0.899637 Fe\n0.038520 0.861425 0.100363 Fe\n0.250000 0.500000 0.972093 Sb\n0.750000 0.000000 0.027907 Sb\n0.750000 0.500000 0.027907 Sb\n0.250000 0.000000 0.972093 Sb\n0.231339 0.250000 0.783623 Sb\n0.768661 0.750000 0.216377 Sb\n0.268661 0.750000 0.783623 Sb\n0.731339 0.250000 0.216377 Sb\n0.987145 0.376422 0.502648 Sb\n0.012855 0.876422 0.497352 Sb\n0.512855 0.623578 0.502648 Sb\n0.487145 0.123578 0.497352 Sb\n0.012855 0.623578 0.497352 Sb\n0.987145 0.123578 0.502648 Sb\n0.487145 0.376422 0.497352 Sb\n0.512855 0.876422 0.502648 Sb\n0.250000 0.500000 0.219301 Sb\n0.750000 0.000000 0.780699 Sb\n0.750000 0.500000 0.780699 Sb\n0.250000 0.000000 0.219301 Sb\n0.610283 0.250000 0.942437 Sb\n0.389717 0.750000 0.057563 Sb\n0.889717 0.750000 0.942437 Sb\n0.110283 0.250000 0.057563 Sb\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Nd",
"Fe",
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],
"chemical_system": "Fe-Nd-Sb",
"density": 7.912185703134833,
"density_atomic": 0.042139261789248206,
"volume": 949.2335247839098,
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"formula_full": "Nd8 Fe8 Sb24",
"formula_reduced": "NdFeSb3",
"formula_anonymous": "ABC3",
"energy": -229.02405751,
"energy_per_atom": -5.72560143775,
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"spacegroup": 57
},
{
"id": "mp-631302",
"created_at": "2022-09-04T14:48:30.651011Z",
"structure_string": "Sc1 V1 Fe1\n1.0\n0.000000 2.889282 2.889282\n2.889282 0.000000 2.889282\n2.889282 2.889282 0.000000\nSc V Fe\n1 1 1\ndirect\n0.500000 0.500000 0.500000 Sc\n0.250000 0.250000 0.250000 V\n0.000000 0.000000 0.000000 Fe\n",
"nsites": 3,
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"elements": [
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"V",
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],
"chemical_system": "Fe-Sc-V",
"density": 5.223436132942394,
"density_atomic": 0.062190129785836906,
"volume": 48.23916609164588,
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"formula_full": "Sc1 V1 Fe1",
"formula_reduced": "ScVFe",
"formula_anonymous": "ABC",
"energy": -21.85186881,
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"energy_uncorrected": -21.85186881,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:39:47.346000Z",
"spacegroup": 216
},
{
"id": "mp-981313",
"created_at": "2022-09-04T14:48:30.649939Z",
"structure_string": "K1 Tb1 O3\n1.0\n4.494844 0.000000 0.000000\n0.000000 4.494844 0.000000\n0.000000 0.000000 4.494844\nK Tb O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 K\n0.500000 0.500000 0.500000 Tb\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 5,
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"elements": [
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"Tb",
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],
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"density": 4.498615826795687,
"density_atomic": 0.05505872292133723,
"volume": 90.81213175146713,
"volume_molar": 10.937668802460008,
"formula_full": "K1 Tb1 O3",
"formula_reduced": "KTbO3",
"formula_anonymous": "ABC3",
"energy": -31.97774852,
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"updated_at": "2021-11-28T01:39:46.642000Z",
"spacegroup": 221
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{
"id": "mp-22079",
"created_at": "2022-09-04T14:48:30.648848Z",
"structure_string": "As4 Rh4\n1.0\n3.642531 0.000000 0.000000\n0.000000 5.724228 0.000000\n0.000000 0.000000 6.159774\nAs Rh\n4 4\ndirect\n0.250000 0.695347 0.085146 As\n0.750000 0.304653 0.914854 As\n0.250000 0.195347 0.414854 As\n0.750000 0.804653 0.585146 As\n0.250000 0.502927 0.694382 Rh\n0.750000 0.497073 0.305618 Rh\n0.250000 0.002927 0.805618 Rh\n0.750000 0.997073 0.194382 Rh\n",
"nsites": 8,
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"elements": [
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},
{
"id": "mp-1228684",
"created_at": "2022-09-04T14:48:30.646880Z",
"structure_string": "B2 Pt3\n1.0\n-1.584742 -2.740170 -0.007057\n-1.584742 2.740170 0.007057\n0.000000 -0.013810 -7.367953\nB Pt\n2 3\ndirect\n0.000381 0.999619 0.332751 B\n0.000354 0.999646 0.720334 B\n0.332615 0.667385 0.861312 Pt\n0.666818 0.333182 0.174333 Pt\n0.668832 0.331168 0.536269 Pt\n",
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],
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"formula_full": "B2 Pt3",
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{
"id": "mp-706815",
"created_at": "2022-09-04T14:48:30.644757Z",
"structure_string": "K1 Ba7 Al15 Si17 O64\n1.0\n8.753344 0.000000 0.000000\n-1.172437 -9.359010 0.000000\n-2.715934 0.019985 -18.712864\nK Ba Al Si O\n1 7 15 17 64\ndirect\n0.206889 0.923197 0.963203 K\n0.210372 0.947479 0.467536 Ba\n0.289157 0.579375 0.781547 Ba\n0.294908 0.584509 0.284283 Ba\n0.731010 0.434420 0.715208 Ba\n0.719082 0.432427 0.217837 Ba\n0.772367 0.082283 0.522958 Ba\n0.760098 0.047029 0.020323 Ba\n0.035783 0.450959 0.603126 Al\n0.534556 0.949185 0.853124 Al\n0.465276 0.050683 0.646711 Al\n0.398363 0.568345 0.101404 Al\n0.472780 0.293796 0.527677 Al\n0.602216 0.430465 0.898119 Al\n0.528391 0.948508 0.353028 Al\n0.461091 0.049419 0.146806 Al\n0.606978 0.428949 0.399117 Al\n0.966722 0.788896 0.779634 Al\n0.886976 0.704927 0.536736 Al\n0.907581 0.072232 0.854690 Al\n0.969444 0.793403 0.279503 Al\n0.890839 0.697128 0.035554 Al\n0.897885 0.072590 0.351306 Al\n0.099370 0.923830 0.648032 Si\n0.108350 0.297981 0.968516 Si\n0.040430 0.207306 0.723522 Si\n0.098439 0.921546 0.146849 Si\n0.038772 0.443990 0.106101 Si\n0.102757 0.299214 0.465570 Si\n0.037325 0.203011 0.221243 Si\n0.402951 0.572002 0.602123 Si\n0.401594 0.209610 0.783176 Si\n0.523732 0.709576 0.969687 Si\n0.397456 0.208433 0.284386 Si\n0.604552 0.793893 0.716296 Si\n0.526301 0.711320 0.470152 Si\n0.472334 0.292327 0.030978 Si\n0.602690 0.792132 0.215471 Si\n0.965426 0.549586 0.895352 Si\n0.965165 0.557363 0.395088 Si\n0.019185 0.626636 0.822518 O\n0.993207 0.870316 0.571417 O\n0.095036 0.433519 0.913490 O\n0.092313 0.808974 0.713021 O\n0.019966 0.323744 0.535217 O\n0.025130 0.070470 0.668631 O\n0.026335 0.636385 0.324197 O\n0.985948 0.860616 0.074174 O\n0.089013 0.437003 0.411202 O\n0.096602 0.811858 0.214230 O\n0.028539 0.331372 0.039776 O\n0.020619 0.068238 0.166254 O\n0.228042 0.537272 0.621625 O\n0.273795 0.964191 0.628077 O\n0.221722 0.249486 0.760779 O\n0.290785 0.275884 0.990659 O\n0.213831 0.521982 0.128870 O\n0.271355 0.966824 0.127958 O\n0.217626 0.248560 0.258515 O\n0.481286 0.858377 0.930231 O\n0.281284 0.266777 0.482456 O\n0.401268 0.075014 0.836551 O\n0.409053 0.679131 0.532395 O\n0.509299 0.582850 0.909615 O\n0.512790 0.818804 0.783995 O\n0.492388 0.362893 0.816750 O\n0.500401 0.647156 0.676963 O\n0.458415 0.847435 0.425692 O\n0.484780 0.183127 0.713400 O\n0.490420 0.433221 0.591722 O\n0.391907 0.073986 0.338818 O\n0.593787 0.318894 0.973030 O\n0.398831 0.673423 0.025674 O\n0.605415 0.930029 0.663639 O\n0.508403 0.577604 0.414635 O\n0.512463 0.822696 0.283370 O\n0.511249 0.131294 0.567875 O\n0.490517 0.361120 0.317624 O\n0.503728 0.640805 0.182338 O\n0.483868 0.177625 0.216078 O\n0.495284 0.416960 0.091934 O\n0.615661 0.316166 0.471438 O\n0.599200 0.926737 0.160521 O\n0.703082 0.759886 0.507274 O\n0.512371 0.142144 0.069799 O\n0.772817 0.738661 0.739449 O\n0.721522 0.034065 0.877971 O\n0.790359 0.466070 0.874347 O\n0.701846 0.740958 0.011905 O\n0.776317 0.747391 0.239360 O\n0.714915 0.032325 0.377049 O\n0.788193 0.480993 0.369361 O\n0.997321 0.924549 0.840615 O\n0.978821 0.659410 0.961347 O\n0.918154 0.188803 0.780636 O\n0.891766 0.563588 0.596425 O\n0.010712 0.151210 0.936677 O\n0.993642 0.349025 0.678893 O\n0.001199 0.929616 0.341596 O\n0.980017 0.667575 0.461791 O\n0.911141 0.187792 0.276404 O\n0.905715 0.550663 0.094981 O\n0.005710 0.151854 0.430486 O\n0.987228 0.344644 0.174313 O\n",
"nsites": 104,
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"volume": 1533.0071091146829,
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"formula_full": "K1 Ba7 Al15 Si17 O64",
"formula_reduced": "KBa7Al15Si17O64",
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{
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"structure_string": "K12 Al4 Se12\n1.0\n13.313128 0.000000 0.000000\n0.000000 8.196072 0.000000\n0.000000 6.482152 8.350091\nK Al Se\n12 4 12\ndirect\n0.311804 0.151070 0.074631 K\n0.688196 0.848930 0.925369 K\n0.811804 0.848930 0.425369 K\n0.897854 0.321697 0.398569 K\n0.619302 0.377395 0.470455 K\n0.119302 0.622605 0.029545 K\n0.380698 0.622605 0.529545 K\n0.880698 0.377395 0.970455 K\n0.602146 0.321697 0.898569 K\n0.102146 0.678303 0.601431 K\n0.397854 0.678303 0.101431 K\n0.188196 0.151070 0.574631 K\n0.062276 0.942878 0.158041 Al\n0.562276 0.057122 0.341959 Al\n0.437724 0.942878 0.658041 Al\n0.937724 0.057122 0.841959 Al\n0.398678 0.172450 0.368111 Se\n0.898678 0.827550 0.131889 Se\n0.601322 0.827550 0.631889 Se\n0.101322 0.172450 0.868111 Se\n0.685989 0.325337 0.198765 Se\n0.185989 0.674663 0.301235 Se\n0.314011 0.674663 0.801235 Se\n0.814011 0.325337 0.698765 Se\n0.546619 0.870649 0.237639 Se\n0.046619 0.129351 0.262361 Se\n0.453381 0.129351 0.762361 Se\n0.953381 0.870649 0.737639 Se\n",
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"density": 2.778659097628999,
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"formula_full": "K12 Al4 Se12",
"formula_reduced": "K3AlSe3",
"formula_anonymous": "AB3C3",
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{
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"structure_string": "Mn6 Zn2 C1 N1\n1.0\n3.880029 0.000000 0.000000\n0.000000 3.880029 0.000000\n0.000000 0.000000 7.603550\nMn Zn C N\n6 2 1 1\ndirect\n0.000000 0.000000 0.248783 Mn\n0.000000 0.000000 0.751217 Mn\n0.000000 0.500000 0.000000 Mn\n0.000000 0.500000 0.500000 Mn\n0.500000 0.000000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.500000 0.500000 0.251502 Zn\n0.500000 0.500000 0.748498 Zn\n0.000000 0.000000 0.500000 C\n0.000000 0.000000 0.000000 N\n",
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"formula_full": "Mn6 Zn2 C1 N1",
"formula_reduced": "Mn6Zn2CN",
"formula_anonymous": "ABC2D6",
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"spacegroup": 123
},
{
"id": "mp-753171",
"created_at": "2022-09-04T14:48:30.640839Z",
"structure_string": "Li4 Cu2 F8\n1.0\n5.235997 0.000000 0.000000\n0.000000 5.736858 0.000000\n0.000000 2.782491 5.101639\nLi Cu F\n4 2 8\ndirect\n0.210679 0.452566 0.071239 Li\n0.789321 0.452566 0.571239 Li\n0.729499 0.662272 0.007783 Li\n0.270501 0.662272 0.507783 Li\n0.744534 0.013536 0.467391 Cu\n0.255466 0.013536 0.967391 Cu\n0.094296 0.360770 0.784186 F\n0.051723 0.828196 0.828531 F\n0.948277 0.828196 0.328531 F\n0.905704 0.360770 0.284186 F\n0.580744 0.664288 0.690111 F\n0.572297 0.144170 0.674154 F\n0.427703 0.144170 0.174154 F\n0.419256 0.664288 0.190111 F\n",
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"elements": [
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"density": 3.3249293656894583,
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"volume": 153.24390607759628,
"volume_molar": 6.59183123579646,
"formula_full": "Li4 Cu2 F8",
"formula_reduced": "Li2CuF4",
"formula_anonymous": "AB2C4",
"energy": -67.12481003,
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]
}