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{
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{
"id": "mp-554885",
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"structure_string": "Ba3 Si6 N4 O9\n1.0\n3.661835 -6.342484 0.000000\n3.661835 6.342484 0.000000\n0.000000 0.000000 6.885199\nBa Si N O\n3 6 4 9\ndirect\n0.333333 0.666667 0.686389 Ba\n0.000000 0.000000 0.560231 Ba\n0.666667 0.333333 0.747775 Ba\n0.450924 0.074489 0.255719 Si\n0.039703 0.786720 0.044699 Si\n0.213280 0.252984 0.044699 Si\n0.747016 0.960297 0.044699 Si\n0.623564 0.549076 0.255719 Si\n0.925511 0.376436 0.255719 Si\n0.000000 0.000000 0.093977 N\n0.869266 0.574557 0.191652 N\n0.425443 0.294710 0.191652 N\n0.705290 0.130734 0.191652 N\n0.291634 0.881993 0.104878 O\n0.590358 0.708366 0.104878 O\n0.009687 0.720320 0.818041 O\n0.279680 0.289368 0.818041 O\n0.623850 0.607595 0.481510 O\n0.710632 0.990313 0.818041 O\n0.392405 0.016256 0.481510 O\n0.983744 0.376150 0.481510 O\n0.118007 0.409642 0.104878 O\n",
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{
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"structure_string": "Tb2 C2 Br2\n1.0\n1.906664 3.538814 0.000000\n-1.906664 3.538814 0.000000\n0.000000 1.772376 10.415280\nTb C Br\n2 2 2\ndirect\n0.593299 0.593299 0.139894 Tb\n0.406701 0.406701 0.860106 Tb\n0.912389 0.912389 0.035021 C\n0.087611 0.087611 0.964979 C\n0.794943 0.794943 0.678921 Br\n0.205057 0.205057 0.321079 Br\n",
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"spacegroup": 12
},
{
"id": "mp-680308",
"created_at": "2022-09-04T14:39:28.529450Z",
"structure_string": "Re4 Se16 Cl24\n1.0\n10.817216 0.000000 0.000000\n0.000000 10.840820 0.000000\n0.000000 0.000000 11.252207\nRe Se Cl\n4 16 24\ndirect\n0.000000 0.000000 0.000000 Re\n0.500000 0.000000 0.500000 Re\n0.500000 0.500000 0.000000 Re\n0.000000 0.500000 0.500000 Re\n0.608112 0.477912 0.602046 Se\n0.391888 0.522088 0.397954 Se\n0.088407 0.572593 0.900432 Se\n0.391888 0.022088 0.102046 Se\n0.891888 0.977912 0.602046 Se\n0.911593 0.927407 0.400432 Se\n0.608112 0.977912 0.897954 Se\n0.911593 0.427407 0.099568 Se\n0.411593 0.572593 0.599568 Se\n0.108112 0.522088 0.102046 Se\n0.088407 0.072593 0.599568 Se\n0.891888 0.477912 0.897954 Se\n0.588407 0.427407 0.400432 Se\n0.411593 0.072593 0.900432 Se\n0.588407 0.927407 0.099568 Se\n0.108112 0.022088 0.397954 Se\n0.345237 0.153434 0.473610 Cl\n0.914171 0.616680 0.657914 Cl\n0.845237 0.846566 0.973610 Cl\n0.585829 0.116680 0.657914 Cl\n0.373020 0.897252 0.635569 Cl\n0.414171 0.383320 0.157914 Cl\n0.873020 0.102748 0.135569 Cl\n0.845237 0.346566 0.526390 Cl\n0.126980 0.397252 0.635569 Cl\n0.585829 0.616680 0.842086 Cl\n0.626980 0.602748 0.135569 Cl\n0.126980 0.897252 0.864431 Cl\n0.626980 0.102748 0.364431 Cl\n0.873020 0.602748 0.364431 Cl\n0.085829 0.383320 0.342086 Cl\n0.654763 0.846566 0.526390 Cl\n0.414171 0.883320 0.342086 Cl\n0.345237 0.653434 0.026390 Cl\n0.085829 0.883320 0.157914 Cl\n0.154763 0.153434 0.026390 Cl\n0.914171 0.116680 0.842086 Cl\n0.654763 0.346566 0.973610 Cl\n0.373020 0.397252 0.864431 Cl\n0.154763 0.653434 0.473610 Cl\n",
"nsites": 44,
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"formula_full": "Re4 Se16 Cl24",
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"spacegroup": 56
},
{
"id": "mp-4643",
"created_at": "2022-09-04T14:39:28.531471Z",
"structure_string": "Nb8 Cu4 O24\n1.0\n5.247101 0.000000 0.000000\n0.000000 5.679291 0.000000\n0.000000 0.000000 14.359230\nNb Cu O\n8 4 24\ndirect\n0.201965 0.316337 0.839883 Nb\n0.798035 0.183663 0.339883 Nb\n0.798035 0.683663 0.160117 Nb\n0.201965 0.816337 0.660117 Nb\n0.298035 0.816337 0.339883 Nb\n0.701965 0.683663 0.839883 Nb\n0.701965 0.183663 0.660117 Nb\n0.298035 0.316337 0.160117 Nb\n0.750000 0.670946 0.500000 Cu\n0.250000 0.829054 0.000000 Cu\n0.250000 0.329054 0.500000 Cu\n0.750000 0.170946 0.000000 Cu\n0.528761 0.366241 0.759984 O\n0.471239 0.133759 0.259984 O\n0.471239 0.633759 0.240016 O\n0.528761 0.866241 0.740016 O\n0.673175 0.414079 0.414559 O\n0.326825 0.085921 0.914559 O\n0.326825 0.585921 0.585441 O\n0.673175 0.914079 0.085441 O\n0.615289 0.399606 0.092128 O\n0.384711 0.100394 0.592128 O\n0.384711 0.600394 0.907872 O\n0.615289 0.899606 0.407872 O\n0.884711 0.899606 0.592128 O\n0.115289 0.600394 0.092128 O\n0.115289 0.100394 0.407872 O\n0.884711 0.399606 0.907872 O\n0.826825 0.914079 0.914559 O\n0.173175 0.585921 0.414559 O\n0.173175 0.085921 0.085441 O\n0.826825 0.414079 0.585441 O\n0.971239 0.866241 0.259984 O\n0.028761 0.633759 0.759984 O\n0.028761 0.133759 0.740016 O\n0.971239 0.366241 0.240016 O\n",
"nsites": 36,
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"elements": [
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"chemical_system": "Cu-Nb-O",
"density": 5.360809076771303,
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"volume": 427.90237579383097,
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"formula_full": "Nb8 Cu4 O24",
"formula_reduced": "Nb2CuO6",
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"energy": -306.91271887999994,
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"updated_at": "2021-11-28T01:34:27.937000Z",
"spacegroup": 60
},
{
"id": "mp-1022162",
"created_at": "2022-09-04T14:39:28.533958Z",
"structure_string": "Mg12 Fe2 Mo2\n1.0\n4.716160 0.000000 0.000000\n0.000000 5.920773 0.000000\n0.000000 0.000000 10.791978\nMg Fe Mo\n12 2 2\ndirect\n0.000000 0.760733 0.583040 Mg\n0.000000 0.239267 0.583040 Mg\n0.000000 0.500000 0.829900 Mg\n0.500000 0.241451 0.920954 Mg\n0.500000 0.758549 0.920954 Mg\n0.500000 0.500000 0.669548 Mg\n0.000000 0.260733 0.083040 Mg\n0.000000 0.739267 0.083040 Mg\n0.000000 0.000000 0.329900 Mg\n0.500000 0.741451 0.420954 Mg\n0.500000 0.258549 0.420954 Mg\n0.500000 0.000000 0.169548 Mg\n0.000000 0.000000 0.805075 Fe\n0.000000 0.500000 0.305075 Fe\n0.500000 0.000000 0.687489 Mo\n0.500000 0.500000 0.187489 Mo\n",
"nsites": 16,
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"elements": [
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"Mo"
],
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"density": 3.27994013214098,
"density_atomic": 0.053094800106048244,
"volume": 301.34777733492916,
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"formula_full": "Mg12 Fe2 Mo2",
"formula_reduced": "Mg6FeMo",
"formula_anonymous": "ABC6",
"energy": -53.70331476,
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"spacegroup": 38
},
{
"id": "mp-647035",
"created_at": "2022-09-04T14:39:28.660252Z",
"structure_string": "La8 C10 Cl4\n1.0\n-3.987301 0.000000 0.000000\n-0.005336 -10.190288 0.000000\n1.969129 1.168950 11.246161\nLa C Cl\n8 10 4\ndirect\n0.622729 0.352016 0.233843 La\n0.175675 0.024885 0.349930 La\n0.048141 0.649870 0.091397 La\n0.273803 0.333541 0.548881 La\n0.726197 0.666459 0.451119 La\n0.377271 0.647984 0.766157 La\n0.951859 0.350130 0.908604 La\n0.824325 0.975115 0.650070 La\n0.854563 0.452597 0.712064 C\n0.747098 0.131495 0.497281 C\n0.474904 0.534191 0.952705 C\n0.525096 0.465809 0.047295 C\n0.807455 0.522953 0.621375 C\n0.252902 0.868505 0.502719 C\n0.192545 0.477047 0.378625 C\n0.145437 0.547403 0.287936 C\n0.703028 0.203605 0.405889 C\n0.296972 0.796395 0.594111 C\n0.608262 0.849955 0.204114 Cl\n0.391738 0.150045 0.795886 Cl\n0.933750 0.837065 0.885376 Cl\n0.066250 0.162935 0.114624 Cl\n",
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{
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"structure_string": "Dy2 Hf2 F14\n1.0\n0.000000 -5.682759 0.000000\n-5.943981 0.000000 1.325239\n-0.098578 0.000000 -8.250075\nDy Hf F\n2 2 14\ndirect\n0.697651 0.655942 0.685151 Dy\n0.197651 0.344058 0.314849 Dy\n0.707823 0.811591 0.223590 Hf\n0.207823 0.188409 0.776410 Hf\n0.887814 0.452206 0.476710 F\n0.387814 0.547794 0.523290 F\n0.425625 0.926497 0.768092 F\n0.925625 0.073503 0.231908 F\n0.945108 0.962258 0.760360 F\n0.445108 0.037742 0.239640 F\n0.995758 0.454610 0.786830 F\n0.495758 0.545390 0.213170 F\n0.704168 0.755749 0.977113 F\n0.204168 0.244251 0.022887 F\n0.711429 0.860389 0.472062 F\n0.211429 0.139611 0.527938 F\n0.500986 0.378222 0.782095 F\n0.000986 0.621778 0.217905 F\n",
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},
{
"id": "mp-755371",
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"structure_string": "Li2 Mn1 Cu1 O4\n1.0\n5.090076 -0.287471 -0.000028\n1.969192 4.702530 -0.000023\n-3.529651 -2.207537 2.942795\nLi Mn Cu O\n2 1 1 4\ndirect\n0.250000 0.750000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.000000 0.999999 0.000000 Mn\n0.750000 0.250001 0.500000 Cu\n0.516611 0.016610 0.499999 O\n0.231139 0.231139 0.000000 O\n0.983390 0.483389 0.500001 O\n0.768861 0.768861 0.000000 O\n",
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{
"id": "mp-698021",
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"structure_string": "Ca2 H24 I4 O28\n1.0\n2.887158 10.046578 0.000000\n-2.887158 10.046578 0.000000\n0.000000 6.042864 10.015290\nCa H I O\n2 24 4 28\ndirect\n0.412631 0.587369 0.750000 Ca\n0.587369 0.412631 0.250000 Ca\n0.633087 0.851683 0.182454 H\n0.148317 0.366913 0.317546 H\n0.366913 0.148317 0.817546 H\n0.851683 0.633087 0.682454 H\n0.487231 0.175819 0.982229 H\n0.824181 0.512769 0.517771 H\n0.512769 0.824181 0.017771 H\n0.175819 0.487231 0.482229 H\n0.214935 0.693645 0.551079 H\n0.306355 0.785065 0.948921 H\n0.785065 0.306355 0.448921 H\n0.693645 0.214935 0.051079 H\n0.095195 0.661847 0.694638 H\n0.338153 0.904805 0.805362 H\n0.904805 0.338153 0.305362 H\n0.661847 0.095195 0.194638 H\n0.798487 0.353275 0.850883 H\n0.646725 0.201513 0.649117 H\n0.201513 0.646725 0.149117 H\n0.353275 0.798487 0.350883 H\n0.903083 0.123534 0.855523 H\n0.876466 0.096917 0.644477 H\n0.096917 0.876466 0.144477 H\n0.123534 0.903083 0.355523 H\n0.043036 0.598650 0.023666 I\n0.401350 0.956964 0.476334 I\n0.956964 0.401350 0.976334 I\n0.598650 0.043036 0.523666 I\n0.027084 0.804989 0.905018 O\n0.195011 0.972916 0.594982 O\n0.972916 0.195011 0.094982 O\n0.804989 0.027084 0.405018 O\n0.139302 0.519485 0.165539 O\n0.480515 0.860698 0.334461 O\n0.860698 0.480515 0.834461 O\n0.519485 0.139302 0.665539 O\n0.693308 0.880988 0.086847 O\n0.119012 0.306692 0.413153 O\n0.306692 0.119012 0.913153 O\n0.880988 0.693308 0.586847 O\n0.378816 0.341917 0.927634 O\n0.658083 0.621184 0.572366 O\n0.621184 0.658083 0.072366 O\n0.341917 0.378816 0.427634 O\n0.946819 0.627332 0.886711 O\n0.372668 0.053181 0.613289 O\n0.053181 0.372668 0.113289 O\n0.627332 0.946819 0.386711 O\n0.164447 0.705700 0.646371 O\n0.294300 0.835553 0.853629 O\n0.835553 0.294300 0.353629 O\n0.705700 0.164447 0.146371 O\n0.748114 0.296096 0.867253 O\n0.703904 0.251886 0.632747 O\n0.251886 0.703904 0.132747 O\n0.296096 0.748114 0.367253 O\n",
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