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{
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{
"id": "mp-29111",
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"structure_string": "Al4 Fe6 Si8\n1.0\n1.824856 -6.107666 0.000000\n1.824856 6.107666 0.000000\n0.000000 0.000000 10.080088\nAl Fe Si\n4 6 8\ndirect\n0.942482 0.057518 0.890882 Al\n0.057518 0.942482 0.109118 Al\n0.942482 0.057518 0.609118 Al\n0.057518 0.942482 0.390882 Al\n0.850650 0.149350 0.374763 Fe\n0.149350 0.850650 0.625237 Fe\n0.850650 0.149350 0.125237 Fe\n0.149350 0.850650 0.874763 Fe\n0.647714 0.352286 0.250000 Fe\n0.352286 0.647714 0.750000 Fe\n0.680560 0.319440 0.486438 Si\n0.319440 0.680560 0.513562 Si\n0.680560 0.319440 0.013562 Si\n0.319440 0.680560 0.986438 Si\n0.454909 0.545091 0.250000 Si\n0.545091 0.454909 0.750000 Si\n0.259969 0.740031 0.250000 Si\n0.740031 0.259969 0.750000 Si\n",
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{
"id": "mp-1093663",
"created_at": "2022-09-04T14:44:19.110370Z",
"structure_string": "Li1 Ca2 Pd1\n1.0\n-5.958239 6.036064 8.530422\n5.958239 -6.036064 8.530422\n5.958239 6.036064 -8.530422\nLi Ca Pd\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.283564 0.283564 Ca\n0.000000 0.716436 0.716436 Ca\n0.000000 0.500000 0.500000 Pd\n",
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"volume": 1227.1630308543595,
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"formula_full": "Li1 Ca2 Pd1",
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"spacegroup": 71
},
{
"id": "mp-11392",
"created_at": "2022-09-04T14:44:19.121426Z",
"structure_string": "Tm2 Ga4 Pd2\n1.0\n2.198256 -5.038375 0.000000\n2.198256 5.038375 0.000000\n0.000000 0.000000 6.625564\nTm Ga Pd\n2 4 2\ndirect\n0.913029 0.086971 0.750000 Tm\n0.086971 0.913029 0.250000 Tm\n0.628009 0.371991 0.947809 Ga\n0.371991 0.628009 0.052191 Ga\n0.371991 0.628009 0.447809 Ga\n0.628009 0.371991 0.552191 Ga\n0.200648 0.799352 0.750000 Pd\n0.799352 0.200648 0.250000 Pd\n",
"nsites": 8,
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"elements": [
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],
"chemical_system": "Ga-Pd-Tm",
"density": 9.386343771529539,
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"volume": 146.7646978002475,
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"formula_full": "Tm2 Ga4 Pd2",
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"formula_anonymous": "ABC2",
"energy": -37.77359715,
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"updated_at": "2021-11-28T01:36:29.845000Z",
"spacegroup": 63
},
{
"id": "mp-1181682",
"created_at": "2022-09-04T14:44:19.127580Z",
"structure_string": "Ce1 Fe4 Sb12\n1.0\n-4.578128 4.578128 4.578128\n4.578128 -4.578128 4.578128\n4.578128 4.578128 -4.578128\nCe Fe Sb\n1 4 12\ndirect\n0.000000 0.000000 0.000000 Ce\n0.500000 0.000000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.163081 0.829398 0.666318 Sb\n0.836919 0.170602 0.333682 Sb\n0.163081 0.496763 0.333682 Sb\n0.836919 0.503237 0.666318 Sb\n0.666318 0.163081 0.829398 Sb\n0.333682 0.836919 0.170602 Sb\n0.333682 0.163081 0.496763 Sb\n0.666318 0.836919 0.503237 Sb\n0.829398 0.666318 0.163081 Sb\n0.170602 0.333682 0.836919 Sb\n0.496763 0.333682 0.163081 Sb\n0.503237 0.666318 0.836919 Sb\n",
"nsites": 17,
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"elements": [
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],
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"density": 7.893994002801378,
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"volume": 383.8166267251039,
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"formula_full": "Ce1 Fe4 Sb12",
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"updated_at": "2021-11-28T01:36:37.879000Z",
"spacegroup": 204
},
{
"id": "mp-685511",
"created_at": "2022-09-04T14:44:19.154934Z",
"structure_string": "Ti14 O7 F60\n1.0\n7.029184 0.000000 0.000000\n0.048479 10.442756 0.000000\n0.031789 0.049305 17.992166\nTi O F\n14 7 60\ndirect\n0.141106 0.231743 0.882651 Ti\n0.147818 0.571628 0.676109 Ti\n0.143010 0.692953 0.943802 Ti\n0.153432 0.732115 0.373126 Ti\n0.844570 0.806224 0.550327 Ti\n0.848664 0.921882 0.816621 Ti\n0.501737 0.001173 0.998049 Ti\n0.162425 0.049431 0.177400 Ti\n0.154111 0.193918 0.448055 Ti\n0.844093 0.266065 0.623057 Ti\n0.837819 0.292215 0.063815 Ti\n0.847290 0.428728 0.322173 Ti\n0.497616 0.498701 0.497659 Ti\n0.842654 0.754411 0.127302 Ti\n0.623815 0.506535 0.992754 O\n0.647780 0.533306 0.674099 O\n0.365101 0.794951 0.573071 O\n0.637210 0.035802 0.310205 O\n0.387482 0.254514 0.741359 O\n0.383123 0.250079 0.256531 O\n0.351198 0.762584 0.110977 O\n0.337095 0.109345 0.938408 F\n0.005722 0.246950 0.971794 F\n0.712577 0.335039 0.703528 F\n0.994825 0.326478 0.826277 F\n0.319115 0.347349 0.900177 F\n0.707339 0.388767 0.968772 F\n0.020136 0.422075 0.635987 F\n0.311207 0.471131 0.728072 F\n0.338385 0.535371 0.582366 F\n0.985240 0.568302 0.921396 F\n0.989795 0.597288 0.752033 F\n0.341242 0.602639 0.438686 F\n0.655182 0.640926 0.521372 F\n0.980928 0.663193 0.605221 F\n0.310833 0.678313 0.871143 F\n0.286353 0.719385 0.682893 F\n0.017277 0.738844 0.471507 F\n0.713759 0.780116 0.812983 F\n0.719104 0.836138 0.199365 F\n0.683118 0.818353 0.629098 F\n0.989993 0.832084 0.324316 F\n0.014955 0.839311 0.896293 F\n0.343418 0.866488 0.979517 F\n0.310891 0.854860 0.403732 F\n0.711015 0.891020 0.482798 F\n0.016790 0.903234 0.745675 F\n0.022379 0.923514 0.135004 F\n0.010237 0.923817 0.578688 F\n0.658242 0.968847 0.919013 F\n0.328386 0.963839 0.230036 F\n0.689908 0.036342 0.777548 F\n0.336765 0.052278 0.085677 F\n0.988918 0.075533 0.421381 F\n0.003298 0.077010 0.862662 F\n0.005513 0.099206 0.247656 F\n0.282059 0.111226 0.518338 F\n0.685339 0.142598 0.598431 F\n0.663458 0.155036 0.022205 F\n0.989542 0.169353 0.109249 F\n0.006542 0.171934 0.675573 F\n0.319759 0.173152 0.371819 F\n0.294099 0.156467 0.782301 F\n0.294799 0.242848 0.184883 F\n0.978852 0.261444 0.529504 F\n0.715640 0.280507 0.312398 F\n0.669641 0.328725 0.132282 F\n0.020608 0.334711 0.394364 F\n0.342786 0.356132 0.478874 F\n0.660175 0.396996 0.562544 F\n0.008749 0.400684 0.246910 F\n0.992841 0.422164 0.074846 F\n0.660282 0.457794 0.417596 F\n0.688758 0.532021 0.272756 F\n0.981140 0.576114 0.365098 F\n0.278535 0.616248 0.016349 F\n0.681065 0.633448 0.103149 F\n0.015653 0.665110 0.174975 F\n0.284976 0.671309 0.296125 F\n0.969884 0.760783 0.030243 F\n0.655228 0.907706 0.061019 F\n",
"nsites": 81,
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"elements": [
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"O",
"F"
],
"chemical_system": "F-O-Ti",
"density": 2.416615594022349,
"density_atomic": 0.06133120917406261,
"volume": 1320.6979136856062,
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"formula_full": "Ti14 O7 F60",
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"formula_anonymous": "A7B14C60",
"energy": -506.57083935,
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"updated_at": "2021-11-28T01:36:35.379000Z",
"spacegroup": 1
},
{
"id": "mp-12193",
"created_at": "2022-09-04T14:44:19.609992Z",
"structure_string": "Nd8 Ti8 O28\n1.0\n5.524294 0.000000 0.000000\n0.000000 7.702914 0.000000\n0.000000 1.949565 13.147029\nNd Ti O\n8 8 28\ndirect\n0.753384 0.730595 0.085416 Nd\n0.253384 0.269405 0.914584 Nd\n0.739962 0.217779 0.123959 Nd\n0.239962 0.782221 0.876041 Nd\n0.354979 0.645115 0.430677 Nd\n0.854979 0.354885 0.569323 Nd\n0.282371 0.148985 0.382087 Nd\n0.782371 0.851015 0.617913 Nd\n0.255816 0.971313 0.124062 Ti\n0.755816 0.028687 0.875938 Ti\n0.257683 0.468297 0.121236 Ti\n0.757683 0.531703 0.878764 Ti\n0.793394 0.914398 0.326064 Ti\n0.293394 0.085602 0.673936 Ti\n0.784209 0.429741 0.320285 Ti\n0.284209 0.570259 0.679715 Ti\n0.013255 0.546908 0.978328 O\n0.513255 0.453092 0.021672 O\n0.012120 0.964728 0.976354 O\n0.512120 0.035272 0.023646 O\n0.312196 0.722145 0.111425 O\n0.812196 0.277855 0.888575 O\n0.159507 0.227064 0.092433 O\n0.659507 0.772936 0.907567 O\n0.932167 0.930292 0.180554 O\n0.432167 0.069708 0.819446 O\n0.935268 0.480103 0.182212 O\n0.435268 0.519897 0.817788 O\n0.445270 0.005319 0.231806 O\n0.945270 0.994681 0.768194 O\n0.448788 0.380883 0.228946 O\n0.948788 0.619117 0.771054 O\n0.688099 0.673485 0.307763 O\n0.188099 0.326515 0.692237 O\n0.851742 0.172256 0.306160 O\n0.351742 0.827744 0.693840 O\n0.078076 0.871783 0.386908 O\n0.067247 0.631423 0.571695 O\n0.578076 0.128217 0.613092 O\n0.552499 0.576626 0.594584 O\n0.584966 0.910162 0.441572 O\n0.084966 0.089838 0.558428 O\n0.567247 0.368577 0.428305 O\n0.052499 0.423374 0.405416 O\n",
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{
"id": "mp-1186224",
"created_at": "2022-09-04T14:44:19.613451Z",
"structure_string": "Nb1 Ga1 Tc2\n1.0\n0.000000 3.136078 3.136078\n3.136078 0.000000 3.136078\n3.136078 3.136078 0.000000\nNb Ga Tc\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Nb\n0.500000 0.500000 0.500000 Ga\n0.750000 0.750000 0.750000 Tc\n0.250000 0.250000 0.250000 Tc\n",
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{
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"created_at": "2022-09-04T14:44:19.895093Z",
"structure_string": "Be2 V1 Pt1\n1.0\n-7.777642 0.000000 -4.490424\n-7.965584 0.210480 4.815949\n-5.346963 7.617058 0.280365\nBe V Pt\n2 1 1\ndirect\n0.729798 0.000000 0.000000 Be\n0.270202 0.000000 0.000000 Be\n0.000000 0.000000 0.000000 V\n0.500000 0.000000 0.000000 Pt\n",
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{
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"structure_string": "Mg1 Bi1 O3\n1.0\n3.935588 0.000000 0.000000\n0.000000 3.935588 0.000000\n0.000000 0.000000 3.935588\nMg Bi O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Bi\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.000000 0.000000 O\n",
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{
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"structure_string": "Ba1 Mo6 S8\n1.0\n4.800538 -4.692632 0.000000\n4.800538 4.692632 0.000000\n0.213385 0.000000 6.709726\nBa Mo S\n1 6 8\ndirect\n0.000000 0.000000 0.000000 Ba\n0.565162 0.235163 0.416880 Mo\n0.235163 0.416880 0.565162 Mo\n0.416880 0.565162 0.235163 Mo\n0.434838 0.764837 0.583120 Mo\n0.764837 0.583120 0.434838 Mo\n0.583120 0.434838 0.764837 Mo\n0.252214 0.252214 0.252214 S\n0.747786 0.747786 0.747786 S\n0.391175 0.124851 0.733875 S\n0.124851 0.733875 0.391175 S\n0.733875 0.391175 0.124851 S\n0.608825 0.875149 0.266125 S\n0.875149 0.266125 0.608825 S\n0.266125 0.608825 0.875149 S\n",
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},
{
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"created_at": "2022-09-04T14:44:19.200364Z",
"structure_string": "Ho8 Re4 C8\n1.0\n5.099095 0.000000 0.000000\n0.000000 6.559567 0.000000\n0.000000 0.000000 9.816764\nHo Re C\n8 4 8\ndirect\n0.250000 0.467337 0.783643 Ho\n0.750000 0.032663 0.283643 Ho\n0.250000 0.967337 0.716357 Ho\n0.750000 0.532663 0.216357 Ho\n0.250000 0.820846 0.056407 Ho\n0.750000 0.679154 0.556407 Ho\n0.250000 0.320846 0.443593 Ho\n0.750000 0.179154 0.943593 Ho\n0.250000 0.280139 0.132937 Re\n0.750000 0.219861 0.632937 Re\n0.250000 0.780139 0.367063 Re\n0.750000 0.719861 0.867063 Re\n0.250000 0.175727 0.948546 C\n0.750000 0.824273 0.051454 C\n0.250000 0.675727 0.551454 C\n0.750000 0.324273 0.448546 C\n0.250000 0.046963 0.259051 C\n0.750000 0.453037 0.759051 C\n0.250000 0.546963 0.240949 C\n0.750000 0.953037 0.740949 C\n",
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"elements": [
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"chemical_system": "C-Ho-Re",
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"volume": 328.34970170638985,
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"formula_full": "Ho8 Re4 C8",
"formula_reduced": "Ho2ReC2",
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"updated_at": "2021-11-28T01:36:20.459000Z",
"spacegroup": 62
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{
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"structure_string": "Ca2 Ce4 S8\n1.0\n-4.265667 4.265667 4.307913\n4.265667 -4.265667 4.307913\n4.265667 4.265667 -4.307913\nCa Ce S\n2 4 8\ndirect\n0.500000 0.500000 0.000000 Ca\n0.250000 0.750000 0.500000 Ca\n0.003196 0.625000 0.878196 Ce\n0.875000 0.996804 0.621804 Ce\n0.746804 0.125000 0.121804 Ce\n0.375000 0.253196 0.378196 Ce\n0.122171 0.374462 0.104116 S\n0.124462 0.372171 0.604116 S\n0.981945 0.877829 0.252291 S\n0.768055 0.520346 0.395884 S\n0.479654 0.875538 0.247709 S\n0.627829 0.231945 0.752291 S\n0.625538 0.729654 0.747709 S\n0.270346 0.018055 0.895884 S\n",
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"density": 4.751256803080507,
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"volume": 313.5456743242429,
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"formula_full": "Ca2 Ce4 S8",
"formula_reduced": "Ca(CeS2)2",
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"updated_at": "2021-11-28T01:36:32.783000Z",
"spacegroup": 122
}
]
}