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{
"id": "mp-1016058",
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{
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{
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{
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"structure_string": "Fe2 H24 C8 N2 Cl8\n1.0\n6.596560 0.000000 0.000000\n0.000000 6.698621 0.000000\n0.000000 0.000000 14.669482\nFe H C N Cl\n2 24 8 2 8\ndirect\n0.421730 0.948955 0.750000 Fe\n0.578270 0.948955 0.250000 Fe\n0.305758 0.629760 0.524733 H\n0.076530 0.390022 0.373432 H\n0.762919 0.626605 0.592800 H\n0.694242 0.629760 0.475267 H\n0.819049 0.471291 0.118481 H\n0.237081 0.626605 0.407200 H\n0.100296 0.255724 0.942819 H\n0.148044 0.821263 0.479557 H\n0.148044 0.821263 0.020443 H\n0.305758 0.629760 0.975267 H\n0.180951 0.471291 0.881519 H\n0.899704 0.255724 0.057181 H\n0.899704 0.255724 0.442819 H\n0.923470 0.390022 0.626568 H\n0.851956 0.821263 0.520443 H\n0.100296 0.255724 0.557181 H\n0.237081 0.626605 0.092800 H\n0.180951 0.471291 0.618481 H\n0.851956 0.821263 0.979557 H\n0.819049 0.471291 0.381519 H\n0.694242 0.629760 0.024733 H\n0.076530 0.390022 0.126568 H\n0.762919 0.626605 0.907200 H\n0.923470 0.390022 0.873432 H\n0.055190 0.403296 0.918495 C\n0.815332 0.663486 0.524089 C\n0.184668 0.663486 0.024089 C\n0.944810 0.403296 0.418495 C\n0.055190 0.403296 0.581505 C\n0.944810 0.403296 0.081505 C\n0.184668 0.663486 0.475911 C\n0.815332 0.663486 0.975911 C\n0.000000 0.534844 0.500000 N\n0.000000 0.534844 0.000000 N\n0.504998 0.622826 0.250000 Cl\n0.458398 0.087142 0.375907 Cl\n0.541602 0.087142 0.624093 Cl\n0.541602 0.087142 0.875907 Cl\n0.495002 0.622826 0.750000 Cl\n0.458398 0.087142 0.124093 Cl\n0.913302 0.983093 0.250000 Cl\n0.086698 0.983093 0.750000 Cl\n",
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{
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"structure_string": "Mg4 H32 N8 F16\n1.0\n5.770364 0.000000 0.000000\n0.000000 5.885887 0.000000\n0.000000 0.316230 13.840688\nMg H N F\n4 32 8 16\ndirect\n0.500000 0.000000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.563684 0.353572 0.629610 H\n0.063684 0.646428 0.870390 H\n0.436316 0.646428 0.370390 H\n0.936316 0.353572 0.129610 H\n0.314399 0.495480 0.643083 H\n0.814399 0.504520 0.856917 H\n0.685601 0.504520 0.356917 H\n0.185601 0.495480 0.143083 H\n0.510083 0.499015 0.734426 H\n0.010083 0.500985 0.765574 H\n0.489917 0.500985 0.265574 H\n0.989917 0.499015 0.234426 H\n0.567627 0.635371 0.625495 H\n0.067627 0.364629 0.874505 H\n0.432373 0.364629 0.374505 H\n0.932373 0.635371 0.125495 H\n0.986073 0.989211 0.734828 H\n0.486073 0.010789 0.765172 H\n0.013927 0.010789 0.265172 H\n0.513927 0.989211 0.234828 H\n0.963686 0.822252 0.635907 H\n0.463686 0.177748 0.864093 H\n0.036314 0.177748 0.364093 H\n0.536314 0.822252 0.135907 H\n0.191503 0.996691 0.646547 H\n0.691503 0.003309 0.853453 H\n0.808497 0.003309 0.353453 H\n0.308497 0.996691 0.146547 H\n0.923902 0.101335 0.620905 H\n0.423902 0.898665 0.879095 H\n0.076098 0.898665 0.379095 H\n0.576098 0.101335 0.120905 H\n0.491111 0.495805 0.659097 N\n0.991111 0.504195 0.840903 N\n0.508889 0.504195 0.340903 N\n0.008889 0.495805 0.159097 N\n0.013441 0.979060 0.660228 N\n0.513441 0.020940 0.839772 N\n0.986559 0.020940 0.339772 N\n0.486559 0.979060 0.160228 N\n0.476806 0.000000 0.643308 F\n0.976806 0.000000 0.856692 F\n0.523194 0.000000 0.356692 F\n0.023194 0.000000 0.143308 F\n0.020506 0.494302 0.645605 F\n0.520506 0.505698 0.854395 F\n0.979494 0.505698 0.354395 F\n0.479494 0.494302 0.145605 F\n0.242400 0.756303 0.486298 F\n0.742400 0.243697 0.013702 F\n0.757600 0.243697 0.513702 F\n0.257600 0.756303 0.986298 F\n0.257240 0.258552 0.489369 F\n0.757240 0.741448 0.010631 F\n0.742760 0.741448 0.510631 F\n0.242760 0.258552 0.989369 F\n",
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{
"id": "mp-18115",
"created_at": "2022-09-04T14:39:10.034732Z",
"structure_string": "K4 Sn4 Hg6 S16\n1.0\n4.459489 -5.014785 0.000000\n4.459489 5.014785 0.000000\n0.000000 0.000000 20.045983\nK Sn Hg S\n4 4 6 16\ndirect\n0.859589 0.447103 0.882282 K\n0.447103 0.859589 0.117718 K\n0.359589 0.947103 0.617718 K\n0.947103 0.359589 0.382282 K\n0.375384 0.948710 0.863965 Sn\n0.948710 0.375384 0.136035 Sn\n0.875384 0.448710 0.636035 Sn\n0.448710 0.875384 0.363965 Sn\n0.312725 0.391877 0.752982 Hg\n0.391877 0.312725 0.247018 Hg\n0.812725 0.891877 0.747018 Hg\n0.891877 0.812725 0.252982 Hg\n0.015569 0.015569 0.000000 Hg\n0.515569 0.515569 0.500000 Hg\n0.230558 0.401621 0.632976 S\n0.401621 0.230558 0.367024 S\n0.730558 0.901621 0.867024 S\n0.901621 0.730558 0.132976 S\n0.326679 0.302275 0.871861 S\n0.302275 0.326679 0.128139 S\n0.826679 0.802275 0.628139 S\n0.802275 0.826679 0.371861 S\n0.239758 0.784637 0.967056 S\n0.784637 0.239758 0.032944 S\n0.739758 0.284637 0.532944 S\n0.284637 0.739758 0.467056 S\n0.220985 0.795860 0.767123 S\n0.795860 0.220985 0.232877 S\n0.295860 0.720985 0.267123 S\n0.720985 0.295860 0.732877 S\n",
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{
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"structure_string": "U2 N12 O28\n1.0\n-6.405902 0.000000 1.850808\n0.000000 -8.148774 0.000000\n6.790801 0.000000 11.429573\nU N O\n2 12 28\ndirect\n0.500000 0.500000 0.500000 U\n0.000000 0.000000 0.000000 U\n0.342607 0.999516 0.657315 N\n0.157393 0.499516 0.842685 N\n0.657393 0.000484 0.342685 N\n0.842607 0.500484 0.157315 N\n0.199001 0.736670 0.372506 N\n0.300999 0.236670 0.127494 N\n0.800999 0.263330 0.627494 N\n0.699001 0.763330 0.872506 N\n0.881852 0.775531 0.609566 N\n0.618148 0.275531 0.890434 N\n0.118148 0.224469 0.390434 N\n0.381852 0.724469 0.109566 N\n0.333761 0.494123 0.586583 O\n0.166239 0.994123 0.913417 O\n0.666239 0.505877 0.413417 O\n0.833761 0.005877 0.086583 O\n0.695426 0.728660 0.603440 O\n0.804574 0.228660 0.896560 O\n0.304574 0.271340 0.396560 O\n0.195426 0.771340 0.103440 O\n0.179759 0.580229 0.358896 O\n0.320241 0.080228 0.141104 O\n0.820241 0.419772 0.641104 O\n0.679759 0.919771 0.858896 O\n0.362195 0.780926 0.442067 O\n0.137805 0.280926 0.057933 O\n0.637805 0.219074 0.557933 O\n0.862195 0.719074 0.942067 O\n0.073334 0.834936 0.323345 O\n0.426666 0.334937 0.176655 O\n0.926666 0.165064 0.676655 O\n0.573334 0.665064 0.823345 O\n0.006526 0.776448 0.696461 O\n0.493474 0.276448 0.803539 O\n0.993474 0.223552 0.303539 O\n0.506526 0.723552 0.196461 O\n0.932660 0.821246 0.530469 O\n0.567340 0.321246 0.969531 O\n0.067340 0.178754 0.469531 O\n0.432660 0.678754 0.030469 O\n",
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{
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"structure_string": "Li22 Ge12\n1.0\n2.159613 -12.436547 0.000000\n2.159613 12.436547 0.000000\n0.000000 0.000000 10.621239\nLi Ge\n22 12\ndirect\n0.820154 0.179846 0.880252 Li\n0.179846 0.820154 0.119748 Li\n0.179846 0.820154 0.380252 Li\n0.820154 0.179846 0.619748 Li\n0.090536 0.909464 0.000706 Li\n0.909464 0.090536 0.999294 Li\n0.909464 0.090536 0.500706 Li\n0.090536 0.909464 0.499294 Li\n0.856697 0.143303 0.250000 Li\n0.143303 0.856697 0.750000 Li\n0.974127 0.025873 0.250000 Li\n0.025873 0.974127 0.750000 Li\n0.360545 0.639455 0.750000 Li\n0.639455 0.360545 0.250000 Li\n0.465000 0.535000 0.887405 Li\n0.535000 0.465000 0.112595 Li\n0.535000 0.465000 0.387405 Li\n0.465000 0.535000 0.612595 Li\n0.241731 0.758269 0.605580 Li\n0.758269 0.241731 0.394420 Li\n0.758269 0.241731 0.105580 Li\n0.241731 0.758269 0.894420 Li\n0.080729 0.919271 0.250000 Ge\n0.919271 0.080729 0.750000 Ge\n0.271573 0.728427 0.250000 Ge\n0.728427 0.271573 0.750000 Ge\n0.671149 0.328851 0.552031 Ge\n0.328851 0.671149 0.447969 Ge\n0.328851 0.671149 0.052031 Ge\n0.671149 0.328851 0.947969 Ge\n0.575501 0.424499 0.633983 Ge\n0.424499 0.575501 0.366017 Ge\n0.424499 0.575501 0.133983 Ge\n0.575501 0.424499 0.866017 Ge\n",
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{
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"structure_string": "Gd6 Sb8 Au6\n1.0\n-5.002547 5.002547 5.002547\n5.002547 -5.002547 5.002547\n5.002547 5.002547 -5.002547\nGd Sb Au\n6 8 6\ndirect\n0.875000 0.250000 0.125000 Gd\n0.625000 0.750000 0.375000 Gd\n0.250000 0.125000 0.875000 Gd\n0.750000 0.375000 0.625000 Gd\n0.125000 0.875000 0.250000 Gd\n0.375000 0.625000 0.750000 Gd\n0.673401 0.500000 0.000000 Sb\n0.500000 0.000000 0.673401 Sb\n0.000000 0.673401 0.500000 Sb\n0.826599 0.826599 0.826599 Sb\n0.500000 0.000000 0.173401 Sb\n0.173401 0.500000 0.000000 Sb\n0.000000 0.173401 0.500000 Sb\n0.326599 0.326599 0.326599 Sb\n0.375000 0.250000 0.625000 Au\n0.125000 0.750000 0.875000 Au\n0.250000 0.625000 0.375000 Au\n0.750000 0.875000 0.125000 Au\n0.625000 0.375000 0.250000 Au\n0.875000 0.125000 0.750000 Au\n",
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"formula_full": "Gd6 Sb8 Au6",
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"formula_anonymous": "A3B3C4",
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"updated_at": "2021-11-28T01:34:27.072000Z",
"spacegroup": 220
},
{
"id": "mp-1147568",
"created_at": "2022-09-04T14:39:09.956347Z",
"structure_string": "Sr3 Fe2 O4 F3\n1.0\n-2.016310 2.016310 10.562786\n2.016310 -2.016310 10.562786\n2.016310 2.016310 -10.562786\nSr Fe O F\n3 2 4 3\ndirect\n0.500000 0.500000 0.000000 Sr\n0.671979 0.671979 0.000000 Sr\n0.328021 0.328021 0.000000 Sr\n0.901361 0.901361 0.000000 Fe\n0.098639 0.098639 0.000000 Fe\n0.899983 0.399983 0.500000 O\n0.600017 0.100017 0.500000 O\n0.100017 0.600017 0.500000 O\n0.399983 0.899983 0.500000 O\n0.000000 0.000000 0.000000 F\n0.791170 0.791170 0.000000 F\n0.208830 0.208830 0.000000 F\n",
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"elements": [
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"density": 4.790459752545326,
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"volume": 171.77228011910736,
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"formula_full": "Sr3 Fe2 O4 F3",
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{
"id": "mp-1175969",
"created_at": "2022-09-04T14:39:09.958572Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n4.825611 -0.093843 1.901801\n2.079340 9.792615 -2.239144\n-0.168356 -0.090971 5.942733\nLi Mn Co O\n9 2 5 16\ndirect\n0.498387 0.128012 0.939539 Li\n0.499132 0.379447 0.314011 Li\n0.487786 0.621813 0.679613 Li\n0.509685 0.866442 0.049769 Li\n0.500500 0.131283 0.445392 Li\n0.503869 0.376940 0.812756 Li\n0.492331 0.627453 0.198332 Li\n0.500043 0.865892 0.556316 Li\n0.005565 0.745591 0.623516 Li\n0.995027 0.998035 0.993789 Mn\n0.994362 0.997226 0.496515 Mn\n0.995605 0.253198 0.374219 Co\n0.007440 0.500890 0.752031 Co\n0.999155 0.748493 0.125014 Co\n0.001979 0.251113 0.874635 Co\n0.006825 0.504842 0.260560 Co\n0.236429 0.067218 0.738825 O\n0.223424 0.320074 0.116223 O\n0.234930 0.558170 0.489517 O\n0.230923 0.819867 0.869360 O\n0.204246 0.064915 0.214317 O\n0.226050 0.314465 0.610251 O\n0.234208 0.572363 0.000439 O\n0.210137 0.815511 0.327503 O\n0.767509 0.181713 0.133474 O\n0.771221 0.433188 0.511671 O\n0.799707 0.682428 0.926271 O\n0.756741 0.929995 0.253244 O\n0.769274 0.184502 0.633352 O\n0.780436 0.430588 0.007071 O\n0.774318 0.682885 0.383237 O\n0.782755 0.945447 0.789239 O\n",
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"elements": [
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],
"chemical_system": "Co-Li-Mn-O",
"density": 4.23119787088423,
"density_atomic": 0.11277816891586093,
"volume": 283.7428582820303,
"volume_molar": 5.339810725684744,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -208.23380246,
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"updated_at": "2021-11-28T01:34:43.570000Z",
"spacegroup": 1
},
{
"id": "mp-1221062",
"created_at": "2022-09-04T14:39:06.897513Z",
"structure_string": "Na1 Nd3 Ti3 Mn1 O12\n1.0\n5.499195 0.000000 0.000000\n0.012090 5.656948 0.000000\n0.032851 0.017159 7.885426\nNa Nd Ti Mn O\n1 3 3 1 12\ndirect\n0.497258 0.481868 0.249795 Na\n0.017041 0.949638 0.241615 Nd\n0.512514 0.550893 0.762916 Nd\n0.988599 0.051298 0.754506 Nd\n0.498357 0.021090 0.503802 Ti\n0.009893 0.511686 0.491451 Ti\n0.503607 0.004210 0.016336 Ti\n0.004033 0.495806 0.006750 Mn\n0.587411 0.023113 0.253804 O\n0.916462 0.518494 0.266886 O\n0.413663 0.971889 0.738663 O\n0.093895 0.472249 0.734175 O\n0.784599 0.804147 0.952892 O\n0.707510 0.272940 0.555983 O\n0.203987 0.197230 0.459679 O\n0.311249 0.720506 0.039027 O\n0.204607 0.177011 0.030355 O\n0.270076 0.723721 0.453331 O\n0.776420 0.780696 0.549060 O\n0.698819 0.271513 0.938975 O\n",
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"elements": [
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"formula_full": "Na1 Nd3 Ti3 Mn1 O12",
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}
]
}