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{
"id": "mp-22860",
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{
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"structure_string": "Fe14 S16\n1.0\n3.338935 5.617196 0.000000\n-3.338935 5.617196 0.000000\n0.000000 4.992948 10.392091\nFe S\n14 16\ndirect\n0.217723 0.603586 0.970012 Fe\n0.396414 0.782277 0.529988 Fe\n0.782277 0.396414 0.029988 Fe\n0.603586 0.217723 0.470012 Fe\n0.171881 0.380250 0.229614 Fe\n0.619750 0.828119 0.270386 Fe\n0.828119 0.619750 0.770386 Fe\n0.380250 0.171881 0.729614 Fe\n0.001659 0.209605 0.500834 Fe\n0.790395 0.998341 0.999166 Fe\n0.998341 0.790395 0.499166 Fe\n0.209605 0.001659 0.000834 Fe\n0.197870 0.802130 0.250000 Fe\n0.802130 0.197870 0.750000 Fe\n0.126715 0.403937 0.882384 S\n0.596063 0.873285 0.617616 S\n0.873285 0.596063 0.117616 S\n0.403937 0.126715 0.382384 S\n0.391588 0.585576 0.109956 S\n0.414424 0.608412 0.390044 S\n0.608412 0.414424 0.890044 S\n0.585576 0.391588 0.609956 S\n0.864267 0.051166 0.153763 S\n0.948834 0.135733 0.346237 S\n0.135733 0.948834 0.846237 S\n0.051166 0.864267 0.653763 S\n0.077745 0.376389 0.629333 S\n0.623611 0.922255 0.870667 S\n0.922255 0.623611 0.370667 S\n0.376389 0.077745 0.129333 S\n",
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"spacegroup": 15
},
{
"id": "mp-654202",
"created_at": "2022-09-04T14:46:26.666590Z",
"structure_string": "Tl8 Fe2 C12 N12\n1.0\n7.361557 0.000000 0.000000\n-1.078173 7.733914 0.000000\n-0.124320 -3.587071 12.996554\nTl Fe C N\n8 2 12 12\ndirect\n0.119560 0.967281 0.634184 Tl\n0.717715 0.462564 0.581680 Tl\n0.880440 0.032719 0.365816 Tl\n0.243373 0.432647 0.068346 Tl\n0.756627 0.567353 0.931654 Tl\n0.649521 0.024622 0.852148 Tl\n0.282285 0.537436 0.418320 Tl\n0.350479 0.975378 0.147852 Tl\n0.773173 0.499989 0.252276 Fe\n0.226827 0.500011 0.747724 Fe\n0.582303 0.642313 0.254219 C\n0.956901 0.352225 0.243634 C\n0.139360 0.372272 0.613603 C\n0.417697 0.357687 0.745781 C\n0.073029 0.348833 0.810842 C\n0.926971 0.651167 0.189158 C\n0.043099 0.647775 0.756366 C\n0.623875 0.348098 0.317545 C\n0.376125 0.651902 0.682455 C\n0.320795 0.631644 0.879988 C\n0.860640 0.627728 0.386397 C\n0.679205 0.368356 0.120012 C\n0.979536 0.259293 0.855012 N\n0.463812 0.740937 0.635771 N\n0.536188 0.259063 0.364229 N\n0.087467 0.297546 0.527328 N\n0.912533 0.702454 0.472672 N\n0.929394 0.743788 0.759768 N\n0.020464 0.740707 0.144988 N\n0.070606 0.256212 0.240232 N\n0.384728 0.704045 0.964169 N\n0.541454 0.275592 0.748635 N\n0.458546 0.724408 0.251365 N\n0.615272 0.295955 0.035831 N\n",
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"elements": [
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},
{
"id": "mp-581639",
"created_at": "2022-09-04T14:46:26.868972Z",
"structure_string": "Mg16 B8 N16 Cl8\n1.0\n6.684854 0.000000 0.000000\n0.000000 9.838927 0.000000\n0.000000 0.000000 10.654980\nMg B N Cl\n16 8 16 8\ndirect\n0.697080 0.951791 0.057748 Mg\n0.941851 0.249167 0.807181 Mg\n0.941851 0.250833 0.307181 Mg\n0.441851 0.249167 0.692819 Mg\n0.441851 0.250833 0.192819 Mg\n0.197080 0.951791 0.442252 Mg\n0.302920 0.451791 0.442252 Mg\n0.558149 0.750833 0.307181 Mg\n0.558149 0.749167 0.807181 Mg\n0.302920 0.048209 0.942252 Mg\n0.697080 0.548209 0.557748 Mg\n0.802920 0.048209 0.557748 Mg\n0.058149 0.749167 0.692819 Mg\n0.058149 0.750833 0.192819 Mg\n0.197080 0.548209 0.942252 Mg\n0.802920 0.451791 0.057748 Mg\n0.643408 0.039224 0.801367 B\n0.643408 0.460776 0.301367 B\n0.856592 0.960776 0.301367 B\n0.356592 0.960776 0.198633 B\n0.356592 0.539224 0.698633 B\n0.143408 0.460776 0.198633 B\n0.856592 0.539224 0.801367 B\n0.143408 0.039224 0.698633 B\n0.071031 0.943196 0.622389 N\n0.928969 0.443196 0.877611 N\n0.294618 0.640650 0.773700 N\n0.705382 0.359350 0.226300 N\n0.705382 0.140650 0.726300 N\n0.571031 0.943196 0.877611 N\n0.294618 0.859350 0.273700 N\n0.928969 0.056804 0.377611 N\n0.205382 0.140650 0.773700 N\n0.428969 0.056804 0.122389 N\n0.205382 0.359350 0.273700 N\n0.794618 0.859350 0.226300 N\n0.428969 0.443196 0.622389 N\n0.794618 0.640650 0.726300 N\n0.571031 0.556804 0.377611 N\n0.071031 0.556804 0.122389 N\n0.435756 0.157794 0.458942 Cl\n0.064244 0.657794 0.458942 Cl\n0.564244 0.657794 0.041058 Cl\n0.435756 0.342206 0.958942 Cl\n0.564244 0.842206 0.541058 Cl\n0.064244 0.842206 0.958942 Cl\n0.935756 0.342206 0.541058 Cl\n0.935756 0.157794 0.041058 Cl\n",
"nsites": 48,
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"elements": [
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"density": 2.329453987330217,
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"volume": 700.7971124659057,
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"formula_full": "Mg16 B8 N16 Cl8",
"formula_reduced": "Mg2BN2Cl",
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"energy": -294.54179869,
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"spacegroup": 61
},
{
"id": "mp-1198603",
"created_at": "2022-09-04T14:46:26.946251Z",
"structure_string": "Ba8 B20 O44\n1.0\n16.609133 0.000000 0.000000\n0.000000 6.799839 0.000000\n0.000000 2.354948 8.063845\nBa B O\n8 20 44\ndirect\n0.283998 0.531725 0.899952 Ba\n0.783998 0.468275 0.600048 Ba\n0.716002 0.468275 0.100048 Ba\n0.216002 0.531725 0.399952 Ba\n0.432339 0.098115 0.690944 Ba\n0.932339 0.901885 0.809056 Ba\n0.567661 0.901885 0.309056 Ba\n0.067661 0.098115 0.190944 Ba\n0.242075 0.023790 0.865344 B\n0.742075 0.976210 0.634656 B\n0.757925 0.976210 0.134656 B\n0.257925 0.023790 0.365344 B\n0.582408 0.360428 0.791394 B\n0.082408 0.639572 0.708606 B\n0.417592 0.639572 0.208606 B\n0.917592 0.360428 0.291394 B\n0.662144 0.013544 0.877235 B\n0.162144 0.986456 0.622765 B\n0.337856 0.986456 0.122765 B\n0.837856 0.013544 0.377235 B\n0.371354 0.267842 0.256283 B\n0.871354 0.732158 0.243717 B\n0.628646 0.732158 0.743717 B\n0.128646 0.267842 0.756283 B\n0.481095 0.640470 0.713505 B\n0.981095 0.359530 0.786495 B\n0.518905 0.359530 0.286495 B\n0.018905 0.640470 0.213505 B\n0.592347 0.153166 0.824878 O\n0.092347 0.846834 0.675122 O\n0.407653 0.846834 0.175122 O\n0.907653 0.153166 0.324878 O\n0.550167 0.780736 0.659352 O\n0.050167 0.219264 0.840648 O\n0.449833 0.219264 0.340648 O\n0.949833 0.780736 0.159352 O\n0.361645 0.197093 0.109245 O\n0.861645 0.802907 0.390755 O\n0.638355 0.802907 0.890755 O\n0.138355 0.197093 0.609245 O\n0.310269 0.962568 0.959764 O\n0.810269 0.037432 0.540236 O\n0.689731 0.037432 0.040236 O\n0.189731 0.962568 0.459764 O\n0.357198 0.499214 0.205976 O\n0.857198 0.500786 0.294024 O\n0.642802 0.500786 0.794024 O\n0.142802 0.499214 0.705976 O\n0.192525 0.179081 0.883252 O\n0.692525 0.820919 0.616748 O\n0.807475 0.820919 0.116748 O\n0.307475 0.179081 0.383252 O\n0.229440 0.924347 0.745231 O\n0.729440 0.075653 0.754769 O\n0.770560 0.075653 0.254769 O\n0.270560 0.924347 0.245231 O\n0.504895 0.427027 0.745393 O\n0.004895 0.572973 0.754607 O\n0.495105 0.572973 0.254607 O\n0.995105 0.427027 0.245393 O\n0.414742 0.705569 0.593920 O\n0.914742 0.294431 0.906080 O\n0.585258 0.294431 0.406080 O\n0.085258 0.705569 0.093920 O\n0.437745 0.688640 0.847622 O\n0.937745 0.311360 0.652378 O\n0.562255 0.311360 0.152378 O\n0.062255 0.688640 0.347622 O\n0.334084 0.434233 0.633722 O\n0.834084 0.565767 0.866278 O\n0.665916 0.565767 0.366278 O\n0.165916 0.434233 0.133722 O\n",
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"elements": [
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"formula_full": "Ba8 B20 O44",
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"energy": -561.6627624299999,
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"spacegroup": 14
},
{
"id": "mp-1103656",
"created_at": "2022-09-04T14:46:26.709412Z",
"structure_string": "Nb4 O4 F6\n1.0\n0.000000 5.252252 0.000000\n5.775739 0.000000 -0.596167\n-2.873793 -2.626125 -5.938603\nNb O F\n4 4 6\ndirect\n0.404141 0.813308 0.319848 Nb\n0.084293 0.686692 0.680152 Nb\n0.595859 0.186692 0.680152 Nb\n0.915707 0.313308 0.319848 Nb\n0.755952 0.859525 0.597272 O\n0.158680 0.640475 0.402728 O\n0.244048 0.140475 0.402728 O\n0.841320 0.359525 0.597272 O\n0.553954 0.471525 0.207531 F\n0.346423 0.028475 0.792469 F\n0.446046 0.528475 0.792469 F\n0.653577 0.971525 0.207531 F\n0.109207 0.750000 0.000000 F\n0.890793 0.250000 0.000000 F\n",
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"formula_full": "Nb4 O4 F6",
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"spacegroup": 15
},
{
"id": "mp-1194843",
"created_at": "2022-09-04T14:46:26.717684Z",
"structure_string": "Ba4 Mn36 V24 H8 O104\n1.0\n13.026192 -0.000000 -0.000000\n0.000000 13.026192 0.000000\n0.000000 -0.000000 13.026192\nBa Mn V H O\n4 36 24 8 104\ndirect\n0.500000 0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n0.000000 0.000000 0.500000 Ba\n0.000000 0.500000 0.000000 Ba\n0.175314 0.824686 0.324686 Mn\n0.824686 0.324686 0.175314 Mn\n0.324686 0.175314 0.824686 Mn\n0.675314 0.675314 0.675314 Mn\n0.824686 0.175314 0.675314 Mn\n0.175314 0.675314 0.824686 Mn\n0.675314 0.824686 0.175314 Mn\n0.324686 0.324686 0.324686 Mn\n0.000000 0.000000 0.000000 Mn\n0.000000 0.500000 0.500000 Mn\n0.500000 0.000000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.194519 0.994108 0.159704 Mn\n0.805481 0.494108 0.340296 Mn\n0.305481 0.005892 0.659704 Mn\n0.694519 0.505892 0.840296 Mn\n0.159704 0.194519 0.994108 Mn\n0.340296 0.805481 0.494108 Mn\n0.659704 0.305481 0.005892 Mn\n0.840296 0.694519 0.505892 Mn\n0.994108 0.159704 0.194519 Mn\n0.494108 0.340296 0.805481 Mn\n0.005892 0.659704 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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",
"nsites": 148,
"nelements": 6,
"elements": [
"Fe",
"Te",
"Mo",
"C",
"S",
"O"
],
"chemical_system": "C-Fe-Mo-O-S-Te",
"density": 2.5650782625449664,
"density_atomic": 0.0554475626614279,
"volume": 2669.188561158455,
"volume_molar": 10.860965696133842,
"formula_full": "Fe16 Te8 Mo4 C56 S8 O56",
"formula_reduced": "Fe4Te2MoC14(SO7)2",
"formula_anonymous": "AB2C2D4E14F14",
"energy": -1114.41383654,
"energy_per_atom": -7.5298232198648645,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1019.63783654,
"band_gap": 1.2022,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0028514,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:36.512000Z",
"spacegroup": 33
}
]
}