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{
"id": "mp-683793",
"created_at": "2022-09-04T14:46:26.760808Z",
"structure_string": "Fe16 Te8 Mo4 C56 S8 O56\n1.0\n11.737259 0.000000 0.000000\n0.000000 14.574568 0.000000\n0.000000 0.000000 15.603315\nFe Te Mo C S O\n16 8 4 56 8 56\ndirect\n0.435546 0.009223 0.404522 Fe\n0.838440 0.903903 0.530425 Fe\n0.564454 0.990777 0.904522 Fe\n0.338440 0.596097 0.030425 Fe\n0.751875 0.870513 0.309872 Fe\n0.929852 0.736863 0.927398 Fe\n0.429852 0.763137 0.427398 Fe\n0.248125 0.129487 0.809872 Fe\n0.251875 0.629487 0.809872 Fe\n0.935546 0.490777 0.904522 Fe\n0.661560 0.403903 0.530425 Fe\n0.070148 0.263137 0.427398 Fe\n0.748125 0.370513 0.309872 Fe\n0.570148 0.236863 0.927398 Fe\n0.064454 0.509223 0.404522 Fe\n0.161560 0.096097 0.030425 Fe\n0.776286 0.762332 0.441544 Te\n0.723714 0.262332 0.441544 Te\n0.223714 0.237668 0.941544 Te\n0.997789 0.373615 0.310666 Te\n0.502211 0.873615 0.310666 Te\n0.497789 0.126385 0.810666 Te\n0.002211 0.626385 0.810666 Te\n0.276286 0.737668 0.941544 Te\n0.106831 0.608772 0.974552 Mo\n0.393169 0.108772 0.974552 Mo\n0.893169 0.391228 0.474552 Mo\n0.606831 0.891228 0.474552 Mo\n0.097973 0.131778 0.798140 C\n0.156779 0.991223 0.090426 C\n0.197714 0.513359 0.351127 C\n0.802286 0.486641 0.851127 C\n0.014864 0.097315 0.002109 C\n0.224490 0.724857 0.738337 C\n0.092745 0.193951 0.520626 C\n0.765544 0.455781 0.227448 C\n0.904781 0.403814 0.982008 C\n0.207085 0.254378 0.380388 C\n0.724490 0.775143 0.238337 C\n0.985918 0.586682 0.337581 C\n0.514082 0.086682 0.337581 C\n0.402411 0.998497 0.051680 C\n0.147343 0.166251 0.123845 C\n0.647343 0.333749 0.623845 C\n0.902027 0.868222 0.298140 C\n0.907255 0.806049 0.020626 C\n0.898980 0.317594 0.584312 C\n0.497263 0.670269 0.371432 C\n0.843221 0.008777 0.590426 C\n0.002737 0.170269 0.371432 C\n0.275510 0.224857 0.738337 C\n0.775510 0.275143 0.238337 C\n0.592745 0.306049 0.020626 C\n0.407255 0.693951 0.520626 C\n0.485136 0.597315 0.002109 C\n0.402027 0.631778 0.798140 C\n0.292915 0.754378 0.380388 C\n0.343221 0.491223 0.090426 C\n0.398980 0.182406 0.084312 C\n0.985136 0.902685 0.502109 C\n0.597973 0.368222 0.298140 C\n0.792915 0.745622 0.880388 C\n0.265544 0.044219 0.727448 C\n0.234456 0.544219 0.727448 C\n0.514864 0.402685 0.502109 C\n0.595219 0.903814 0.982008 C\n0.697714 0.986641 0.851127 C\n0.734456 0.955781 0.227448 C\n0.485918 0.913318 0.837581 C\n0.352657 0.666251 0.123845 C\n0.502737 0.329731 0.871432 C\n0.997263 0.829731 0.871432 C\n0.101020 0.682406 0.084312 C\n0.302286 0.013359 0.351127 C\n0.656779 0.508777 0.590426 C\n0.902411 0.501503 0.551680 C\n0.597589 0.001503 0.551680 C\n0.852657 0.833749 0.623845 C\n0.707085 0.245622 0.880388 C\n0.097589 0.498497 0.051680 C\n0.404781 0.096186 0.482008 C\n0.095219 0.596186 0.482008 C\n0.014082 0.413318 0.837581 C\n0.601020 0.817594 0.584312 C\n0.598723 0.105002 0.999335 S\n0.901277 0.605002 0.999335 S\n0.765518 0.979528 0.415222 S\n0.265518 0.520472 0.915222 S\n0.734482 0.479528 0.415222 S\n0.234482 0.020472 0.915222 S\n0.401277 0.894998 0.499335 S\n0.098723 0.394998 0.499335 S\n0.593064 0.778648 0.649070 O\n0.882373 0.346229 0.030511 O\n0.785383 0.980925 0.817005 O\n0.093064 0.721352 0.149070 O\n0.906936 0.278648 0.649070 O\n0.617627 0.846229 0.030511 O\n0.999563 0.870060 0.288139 O\n0.418388 0.402913 0.486022 O\n0.285383 0.519075 0.317005 O\n0.297629 0.247496 0.351145 O\n0.903749 0.562052 0.600548 O\n0.202371 0.747496 0.351145 O\n0.711288 0.714306 0.191840 O\n0.849955 0.077096 0.627857 O\n0.864251 0.788962 0.684635 O\n0.288712 0.285694 0.691840 O\n0.214617 0.019075 0.317005 O\n0.135749 0.211038 0.184635 O\n0.563213 0.135700 0.292060 O\n0.499563 0.629940 0.788139 O\n0.117627 0.653771 0.530511 O\n0.462011 0.389094 0.832373 O\n0.596251 0.062052 0.600548 O\n0.349955 0.422904 0.127857 O\n0.650045 0.577096 0.627857 O\n0.537989 0.610906 0.332373 O\n0.150045 0.922904 0.127857 O\n0.767702 0.509348 0.172904 O\n0.635749 0.288962 0.684635 O\n0.081612 0.902913 0.486022 O\n0.267702 0.990652 0.672904 O\n0.037989 0.889094 0.832373 O\n0.403749 0.937948 0.100548 O\n0.500437 0.370060 0.288139 O\n0.702371 0.752504 0.851145 O\n0.581612 0.597087 0.986022 O\n0.609472 0.353557 0.079017 O\n0.918388 0.097087 0.986022 O\n0.000437 0.129940 0.788139 O\n0.406936 0.221352 0.149070 O\n0.211288 0.785694 0.691840 O\n0.063213 0.364300 0.792060 O\n0.788712 0.214306 0.191840 O\n0.797629 0.252504 0.851145 O\n0.936787 0.635700 0.292060 O\n0.382373 0.153771 0.530511 O\n0.096251 0.437948 0.100548 O\n0.732298 0.009348 0.172904 O\n0.962011 0.110906 0.332373 O\n0.890528 0.853557 0.079017 O\n0.390528 0.646443 0.579017 O\n0.714617 0.480925 0.817005 O\n0.109472 0.146443 0.579017 O\n0.364251 0.711038 0.184635 O\n0.232298 0.490652 0.672904 O\n0.436787 0.864300 0.792060 O\n",
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"elements": [
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"density_atomic": 0.0554475626614279,
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"volume_molar": 10.860965696133842,
"formula_full": "Fe16 Te8 Mo4 C56 S8 O56",
"formula_reduced": "Fe4Te2MoC14(SO7)2",
"formula_anonymous": "AB2C2D4E14F14",
"energy": -1114.41383654,
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"updated_at": "2021-11-28T01:37:36.512000Z",
"spacegroup": 33
},
{
"id": "mp-13282",
"created_at": "2022-09-04T14:46:27.481577Z",
"structure_string": "Sm2 Er6 Se12\n1.0\n4.100512 0.000000 0.000000\n0.000000 11.542030 0.000000\n0.000000 3.882247 11.169080\nSm Er Se\n2 6 12\ndirect\n0.250000 0.453822 0.194739 Sm\n0.750000 0.546178 0.805261 Sm\n0.250000 0.340946 0.584824 Er\n0.750000 0.659054 0.415176 Er\n0.250000 0.818216 0.000740 Er\n0.750000 0.181784 0.999260 Er\n0.250000 0.063487 0.333159 Er\n0.750000 0.936513 0.666841 Er\n0.250000 0.695453 0.249838 Se\n0.750000 0.304547 0.750162 Se\n0.250000 0.583125 0.595767 Se\n0.750000 0.416875 0.404233 Se\n0.250000 0.384713 0.965576 Se\n0.750000 0.615287 0.034424 Se\n0.250000 0.020149 0.114340 Se\n0.750000 0.979851 0.885660 Se\n0.750000 0.894155 0.439742 Se\n0.250000 0.105845 0.560258 Se\n0.750000 0.241000 0.225321 Se\n0.250000 0.759000 0.774679 Se\n",
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"elements": [
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],
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"density_atomic": 0.03783487539908672,
"volume": 528.6128152673333,
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"formula_full": "Sm2 Er6 Se12",
"formula_reduced": "Sm(ErSe2)3",
"formula_anonymous": "AB3C6",
"energy": -121.80026458,
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"updated_at": "2021-11-28T01:37:38.703000Z",
"spacegroup": 11
},
{
"id": "mp-1223900",
"created_at": "2022-09-04T14:46:26.761535Z",
"structure_string": "In2 Ag2 Se2 S2\n1.0\n-3.031076 3.045355 5.906259\n3.031076 -3.045355 5.906259\n3.031076 3.045355 -5.906259\nIn Ag Se S\n2 2 2 2\ndirect\n0.130301 0.880301 0.250000 In\n0.369699 0.619699 0.750000 In\n0.633215 0.383215 0.250000 Ag\n0.866785 0.116785 0.750000 Ag\n0.250000 0.503464 0.253464 Se\n0.750000 0.996536 0.246536 Se\n0.487237 0.250000 0.737237 S\n0.012763 0.750000 0.762763 S\n",
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],
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"formula_full": "In2 Ag2 Se2 S2",
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{
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"created_at": "2022-09-04T14:46:36.007308Z",
"structure_string": "Li8 V2 Fe6 O16\n1.0\n5.977652 0.000000 0.000000\n0.000000 5.991627 0.000000\n0.000000 0.003155 8.482570\nLi V Fe O\n8 2 6 16\ndirect\n0.753236 0.748436 0.750442 Li\n0.000000 0.000000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.246764 0.748436 0.750442 Li\n0.500000 0.000000 0.500000 Li\n0.000000 0.500000 0.000000 Li\n0.753236 0.251564 0.249558 Li\n0.246764 0.251564 0.249558 Li\n0.000000 0.000000 0.000000 V\n0.500000 0.500000 0.500000 V\n0.500000 0.000000 0.000000 Fe\n0.000000 0.500000 0.500000 Fe\n0.748592 0.749595 0.250196 Fe\n0.251408 0.250405 0.749804 Fe\n0.748592 0.250405 0.749804 Fe\n0.251408 0.749595 0.250196 Fe\n0.767117 0.239393 0.990518 O\n0.000000 0.484574 0.739469 O\n0.000000 0.988867 0.238814 O\n0.749431 0.734055 0.492735 O\n0.500000 0.484516 0.750139 O\n0.232883 0.239393 0.990518 O\n0.500000 0.018961 0.752755 O\n0.749431 0.265945 0.507265 O\n0.250569 0.734055 0.492735 O\n0.500000 0.981039 0.247245 O\n0.767117 0.760607 0.009482 O\n0.500000 0.515484 0.249861 O\n0.250569 0.265945 0.507265 O\n0.000000 0.011133 0.761186 O\n0.000000 0.515426 0.260531 O\n0.232883 0.760607 0.009482 O\n",
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"formula_full": "Li8 V2 Fe6 O16",
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{
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"created_at": "2022-09-04T14:46:37.470135Z",
"structure_string": "K2 Na1 Rh1 F6\n1.0\n0.000000 4.259853 4.259853\n4.259853 0.000000 4.259853\n4.259853 4.259853 0.000000\nK Na Rh F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Rh\n0.763867 0.236133 0.236133 F\n0.236133 0.236133 0.763867 F\n0.236133 0.763867 0.763867 F\n0.236133 0.763867 0.236133 F\n0.763867 0.236133 0.763867 F\n0.763867 0.763867 0.236133 F\n",
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"formula_full": "K2 Na1 Rh1 F6",
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{
"id": "mp-1195555",
"created_at": "2022-09-04T14:46:34.987911Z",
"structure_string": "K10 Mo8 O28 F2\n1.0\n5.454920 9.112312 0.000000\n-5.454920 9.112312 0.000000\n0.000000 1.207396 8.548420\nK Mo O F\n10 8 28 2\ndirect\n0.323030 0.117427 0.909145 K\n0.882573 0.676970 0.590855 K\n0.676970 0.882573 0.090855 K\n0.117427 0.323030 0.409145 K\n0.058999 0.941001 0.750000 K\n0.941001 0.058999 0.250000 K\n0.681943 0.545942 0.227867 K\n0.454058 0.318057 0.272133 K\n0.318057 0.454058 0.772133 K\n0.545942 0.681943 0.727867 K\n0.368607 0.933267 0.396228 Mo\n0.066733 0.631393 0.103772 Mo\n0.631393 0.066733 0.603772 Mo\n0.933267 0.368607 0.896228 Mo\n0.206716 0.698146 0.428850 Mo\n0.301854 0.793284 0.071150 Mo\n0.793284 0.301854 0.571150 Mo\n0.698146 0.206716 0.928850 Mo\n0.249034 0.873502 0.308698 O\n0.126498 0.750966 0.191302 O\n0.750966 0.126498 0.691302 O\n0.873502 0.249034 0.808698 O\n0.322756 0.679194 0.570911 O\n0.320806 0.677244 0.929089 O\n0.677244 0.320806 0.429089 O\n0.679194 0.322756 0.070911 O\n0.035063 0.821895 0.505260 O\n0.178105 0.964937 0.994740 O\n0.964937 0.178105 0.494740 O\n0.821895 0.035063 0.005260 O\n0.196949 0.533342 0.450267 O\n0.466658 0.803051 0.049733 O\n0.803051 0.466658 0.549733 O\n0.533342 0.196949 0.950267 O\n0.363510 0.084870 0.277742 O\n0.915130 0.636490 0.222258 O\n0.636490 0.915130 0.722258 O\n0.084870 0.363510 0.777742 O\n0.548902 0.796711 0.400286 O\n0.203289 0.451098 0.099714 O\n0.451098 0.203289 0.599714 O\n0.796711 0.548902 0.900286 O\n0.303254 0.984101 0.588982 O\n0.015899 0.696746 0.911018 O\n0.696746 0.015899 0.411018 O\n0.984101 0.303254 0.088982 O\n0.392257 0.607743 0.250000 F\n0.607743 0.392257 0.750000 F\n",
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{
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"structure_string": "Si4 O8\n1.0\n5.084701 0.000000 0.000000\n0.000000 5.084701 0.000000\n0.000000 0.000000 7.098579\nSi O\n4 8\ndirect\n0.705550 0.705550 0.500000 Si\n0.794450 0.205550 0.750000 Si\n0.205550 0.794450 0.250000 Si\n0.294450 0.294450 0.000000 Si\n0.905897 0.758978 0.325641 O\n0.094103 0.241022 0.825641 O\n0.758978 0.905897 0.674359 O\n0.258978 0.594103 0.075641 O\n0.241022 0.094103 0.174359 O\n0.405897 0.741022 0.424359 O\n0.594103 0.258978 0.924359 O\n0.741022 0.405897 0.575641 O\n",
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{
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{
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"structure_string": "Cs4 Li8 Cl12\n1.0\n6.885769 0.000000 0.000000\n0.000000 7.473551 0.000000\n0.000000 0.000000 12.595919\nCs Li Cl\n4 8 12\ndirect\n0.750000 0.806885 0.000000 Cs\n0.250000 0.693115 0.500000 Cs\n0.250000 0.193115 0.000000 Cs\n0.750000 0.306885 0.500000 Cs\n0.739055 0.350709 0.185900 Li\n0.239055 0.149291 0.314100 Li\n0.260945 0.149291 0.685900 Li\n0.760945 0.350709 0.814100 Li\n0.260945 0.649291 0.814100 Li\n0.760945 0.850709 0.685900 Li\n0.739055 0.850709 0.314100 Li\n0.239055 0.649291 0.185900 Li\n0.558239 0.100147 0.246738 Cl\n0.058239 0.399853 0.253262 Cl\n0.441761 0.399853 0.746738 Cl\n0.941761 0.100147 0.753262 Cl\n0.441761 0.899853 0.753262 Cl\n0.941761 0.600147 0.746738 Cl\n0.558239 0.600147 0.253262 Cl\n0.058239 0.899853 0.246738 Cl\n0.750000 0.314970 0.000000 Cl\n0.250000 0.185030 0.500000 Cl\n0.250000 0.685030 0.000000 Cl\n0.750000 0.814970 0.500000 Cl\n",
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{
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"structure_string": "Ga4 Cu2 Cl16\n1.0\n7.740489 0.000000 0.000000\n0.000000 6.910948 0.000000\n0.000000 1.282310 12.707781\nGa Cu Cl\n4 2 16\ndirect\n0.239418 0.191465 0.316737 Ga\n0.739418 0.808535 0.183263 Ga\n0.260582 0.191465 0.816737 Ga\n0.760582 0.808535 0.683263 Ga\n0.000000 0.000000 0.000000 Cu\n0.500000 0.000000 0.500000 Cu\n0.978138 0.646138 0.638174 Cl\n0.478138 0.353862 0.861826 Cl\n0.021862 0.353862 0.361826 Cl\n0.521862 0.646138 0.138174 Cl\n0.733698 0.107495 0.589902 Cl\n0.233698 0.892505 0.910098 Cl\n0.987778 0.710285 0.106500 Cl\n0.487778 0.289715 0.393500 Cl\n0.012222 0.289715 0.893500 Cl\n0.512222 0.710285 0.606500 Cl\n0.777394 0.833352 0.348725 Cl\n0.277394 0.166648 0.151275 Cl\n0.222606 0.166648 0.651275 Cl\n0.722606 0.833352 0.848725 Cl\n0.766302 0.107495 0.089902 Cl\n0.266302 0.892505 0.410098 Cl\n",
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}