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{
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"results": [
{
"id": "mp-1212500",
"created_at": "2022-09-04T14:45:10.183175Z",
"structure_string": "K2 Na1 Ti2 Fe7 Si8 H4 O31\n1.0\n5.309416 -0.016677 1.231050\n-0.249168 10.543245 5.117648\n0.007115 0.038363 12.078434\nK Na Ti Fe Si H O\n2 1 2 7 8 4 31\ndirect\n0.373490 0.003254 0.255522 K\n0.626510 0.996746 0.744478 K\n0.000000 0.000000 0.000000 Na\n0.493748 0.821423 0.075993 Ti\n0.506252 0.178577 0.924007 Ti\n0.566672 0.521549 0.340503 Fe\n0.433328 0.478451 0.659497 Fe\n0.154070 0.523980 0.201465 Fe\n0.845930 0.476020 0.798535 Fe\n0.707744 0.516297 0.067527 Fe\n0.292256 0.483703 0.932473 Fe\n0.000000 0.500000 0.500000 Fe\n0.798374 0.258026 0.324055 Si\n0.201626 0.741974 0.675945 Si\n0.094452 0.230882 0.726030 Si\n0.905548 0.769118 0.273970 Si\n0.925231 0.237351 0.068188 Si\n0.074769 0.762649 0.931812 Si\n0.229215 0.251935 0.454950 Si\n0.770785 0.748065 0.545050 Si\n0.327704 0.688317 0.404941 H\n0.672296 0.311683 0.595059 H\n0.386196 0.317236 0.154682 H\n0.613804 0.682764 0.845318 H\n0.850791 0.198079 0.222777 O\n0.149209 0.801921 0.777223 O\n0.222192 0.406526 0.400316 O\n0.777808 0.593474 0.599684 O\n0.477349 0.623359 0.165343 O\n0.522651 0.376641 0.834657 O\n0.095430 0.388386 0.666770 O\n0.904570 0.611614 0.333230 O\n0.013554 0.198719 0.411109 O\n0.986446 0.801281 0.588891 O\n0.323269 0.598074 0.461581 O\n0.676731 0.401926 0.538419 O\n0.702111 0.174454 0.042805 O\n0.297889 0.825546 0.957195 O\n0.192466 0.172279 0.044737 O\n0.807534 0.827721 0.955263 O\n0.057528 0.607946 0.014897 O\n0.942472 0.392054 0.985103 O\n0.183547 0.827183 0.197000 O\n0.816453 0.172817 0.803000 O\n0.373873 0.408721 0.116930 O\n0.626127 0.591279 0.883070 O\n0.310549 0.173684 0.805354 O\n0.689451 0.826316 0.194646 O\n0.815499 0.412394 0.258563 O\n0.184501 0.587606 0.741437 O\n0.161618 0.187398 0.608223 O\n0.838382 0.812602 0.391777 O\n0.500000 0.000000 0.000000 O\n0.511700 0.204514 0.410793 O\n0.488300 0.795486 0.589207 O\n",
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"Fe",
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],
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"density": 3.229216954806962,
"density_atomic": 0.08148932876427678,
"volume": 674.9349986560553,
"volume_molar": 7.3900973922857744,
"formula_full": "K2 Na1 Ti2 Fe7 Si8 H4 O31",
"formula_reduced": "K2NaTi2Fe7Si8H4O31",
"formula_anonymous": "AB2C2D4E7F8G31",
"energy": -429.74940529,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:00.722000Z",
"spacegroup": 2
},
{
"id": "mp-1199669",
"created_at": "2022-09-04T14:41:48.146691Z",
"structure_string": "Zn4 Si12 Ge4 H140 C52 Cl4 O4\n1.0\n-9.819856 0.000000 2.666931\n-0.048596 0.000000 -13.439910\n0.000000 -21.624009 0.000000\nZn Si Ge H C Cl O\n4 12 4 140 52 4 4\ndirect\n0.077014 0.573659 0.438021 Zn\n0.577014 0.073659 0.061979 Zn\n0.922986 0.426341 0.561979 Zn\n0.422986 0.926341 0.938021 Zn\n0.884487 0.753568 0.358326 Si\n0.384487 0.253568 0.141674 Si\n0.115513 0.246432 0.641674 Si\n0.615513 0.746432 0.858326 Si\n0.242907 0.872272 0.436899 Si\n0.742907 0.372272 0.063101 Si\n0.757093 0.127728 0.563101 Si\n0.257093 0.627728 0.936899 Si\n0.212635 0.720221 0.277573 Si\n0.712635 0.220221 0.222427 Si\n0.787365 0.279779 0.722427 Si\n0.287365 0.779779 0.777573 Si\n0.108553 0.729991 0.377287 Ge\n0.608553 0.229991 0.122713 Ge\n0.891447 0.270009 0.622713 Ge\n0.391447 0.770009 0.877287 Ge\n0.941621 0.904300 0.284469 H\n0.441621 0.404300 0.215531 H\n0.058379 0.095700 0.715531 H\n0.558379 0.595700 0.784469 H\n0.929191 0.946778 0.361508 H\n0.429191 0.446778 0.138492 H\n0.070809 0.053222 0.638492 H\n0.570809 0.553222 0.861508 H\n0.779003 0.888168 0.319446 H\n0.279003 0.388168 0.180554 H\n0.220997 0.111832 0.680554 H\n0.720997 0.611832 0.819446 H\n0.839424 0.663247 0.255081 H\n0.339424 0.163247 0.244919 H\n0.160576 0.336753 0.744919 H\n0.660576 0.836753 0.755081 H\n0.686492 0.667292 0.293592 H\n0.186492 0.167292 0.206408 H\n0.313508 0.332708 0.706408 H\n0.813508 0.832708 0.793592 H\n0.777643 0.576989 0.317164 H\n0.277643 0.076989 0.182836 H\n0.222357 0.423011 0.682836 H\n0.722357 0.923011 0.817164 H\n0.824194 0.788641 0.467658 H\n0.324194 0.288641 0.032342 H\n0.175806 0.211359 0.532342 H\n0.675806 0.711359 0.967658 H\n0.767587 0.654848 0.449610 H\n0.267587 0.154849 0.050390 H\n0.232413 0.345151 0.550390 H\n0.732413 0.845152 0.949610 H\n0.677023 0.742543 0.421006 H\n0.177023 0.242543 0.078994 H\n0.322977 0.257457 0.578994 H\n0.822977 0.757457 0.921006 H\n0.058688 0.908172 0.504440 H\n0.558688 0.408172 0.995560 H\n0.941312 0.091828 0.495560 H\n0.441312 0.591828 0.004440 H\n0.223119 0.952853 0.537978 H\n0.723119 0.452853 0.962022 H\n0.776881 0.047147 0.462022 H\n0.276881 0.547147 0.037978 H\n0.137410 0.819217 0.540645 H\n0.637410 0.319217 0.959355 H\n0.862590 0.180783 0.459355 H\n0.362590 0.680783 0.040645 H\n0.186266 0.023008 0.384138 H\n0.686266 0.523008 0.115862 H\n0.813734 0.976992 0.615862 H\n0.313734 0.476992 0.884138 H\n0.338763 0.002150 0.353100 H\n0.838763 0.502150 0.146900 H\n0.661237 0.997850 0.646900 H\n0.161237 0.497850 0.853100 H\n0.340649 0.060427 0.426918 H\n0.840649 0.560427 0.073082 H\n0.659351 0.939573 0.573082 H\n0.159351 0.439573 0.926918 H\n0.397211 0.774956 0.483933 H\n0.897211 0.274956 0.016067 H\n0.602789 0.225044 0.516067 H\n0.102789 0.725044 0.983933 H\n0.468463 0.910449 0.488218 H\n0.968463 0.410449 0.011782 H\n0.531537 0.089551 0.511782 H\n0.031537 0.589551 0.988218 H\n0.475163 0.844374 0.417560 H\n0.975163 0.344374 0.082440 H\n0.524837 0.155626 0.582440 H\n0.024837 0.655626 0.917560 H\n0.031101 0.571573 0.235517 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H\n0.558053 0.268795 0.764317 H\n0.058053 0.768795 0.735683 H\n0.370640 0.505647 0.474645 H\n0.870640 0.005647 0.025355 H\n0.629360 0.494353 0.525355 H\n0.129360 0.994353 0.974645 H\n0.401681 0.581777 0.405603 H\n0.901681 0.081777 0.094397 H\n0.598319 0.418223 0.594397 H\n0.098319 0.918223 0.905603 H\n0.498903 0.403848 0.426557 H\n0.998903 0.903848 0.073443 H\n0.501097 0.596152 0.573443 H\n0.001097 0.096152 0.926557 H\n0.485987 0.457941 0.353223 H\n0.985987 0.957941 0.146777 H\n0.514013 0.542059 0.646777 H\n0.014013 0.042059 0.853223 H\n0.308437 0.265651 0.407331 H\n0.808437 0.765651 0.092669 H\n0.691563 0.734349 0.592669 H\n0.191563 0.234349 0.907331 H\n0.318858 0.307967 0.329715 H\n0.818858 0.807967 0.170285 H\n0.681142 0.692033 0.670285 H\n0.181142 0.192033 0.829715 H\n0.122776 0.367095 0.342729 H\n0.622776 0.867095 0.157271 H\n0.877224 0.632905 0.657271 H\n0.377224 0.132905 0.842729 H\n0.109468 0.319630 0.420321 H\n0.609468 0.819630 0.079679 H\n0.890532 0.680370 0.579679 H\n0.390532 0.180370 0.920321 H\n0.884982 0.885880 0.328012 C\n0.384982 0.385880 0.171988 C\n0.115018 0.114120 0.671988 C\n0.615018 0.614120 0.828012 C\n0.788901 0.655913 0.300382 C\n0.288901 0.155913 0.199618 C\n0.211099 0.344087 0.699618 C\n0.711099 0.844087 0.800382 C\n0.778909 0.732970 0.431417 C\n0.278909 0.232970 0.068583 C\n0.221091 0.267030 0.568583 C\n0.721091 0.767030 0.931417 C\n0.156176 0.889082 0.512040 C\n0.656176 0.389082 0.987960 C\n0.843824 0.110918 0.487960 C\n0.343824 0.610918 0.012040 C\n0.280024 0.001075 0.395839 C\n0.780024 0.501075 0.104161 C\n0.719976 0.998925 0.604161 C\n0.219976 0.498925 0.895839 C\n0.411934 0.847603 0.458314 C\n0.911934 0.347603 0.041686 C\n0.588066 0.152397 0.541686 C\n0.088066 0.652397 0.958314 C\n0.141806 0.588920 0.241975 C\n0.641806 0.088920 0.258025 C\n0.858194 0.411080 0.758025 C\n0.358194 0.911080 0.741975 C\n0.182347 0.818435 0.220334 C\n0.682347 0.318435 0.279666 C\n0.817653 0.181565 0.779666 C\n0.317653 0.681565 0.720334 C\n0.403709 0.741443 0.282203 C\n0.903709 0.241443 0.217797 C\n0.596291 0.258557 0.717797 C\n0.096291 0.758557 0.782203 C\n0.360976 0.503845 0.423908 C\n0.860976 0.003845 0.076092 C\n0.639024 0.496155 0.576092 C\n0.139024 0.996155 0.923908 C\n0.427932 0.425525 0.394400 C\n0.927932 0.925525 0.105600 C\n0.572068 0.574475 0.605600 C\n0.072068 0.074475 0.894400 C\n0.309297 0.331730 0.377472 C\n0.809297 0.831730 0.122528 C\n0.690703 0.668270 0.622528 C\n0.190703 0.168270 0.877472 C\n0.178188 0.366985 0.386267 C\n0.678188 0.866985 0.113733 C\n0.821812 0.633015 0.613733 C\n0.321812 0.133015 0.886267 C\n0.877091 0.435542 0.452239 Cl\n0.377091 0.935542 0.047761 Cl\n0.122909 0.564458 0.547761 Cl\n0.622909 0.064458 0.952239 Cl\n0.217862 0.473321 0.407609 O\n0.717862 0.973321 0.092391 O\n0.782138 0.526679 0.592391 O\n0.282138 0.026679 0.907609 O\n",
"nsites": 220,
"nelements": 7,
"elements": [
"Zn",
"Si",
"Ge",
"H",
"C",
"Cl",
"O"
],
"chemical_system": "C-Cl-Ge-H-O-Si-Zn",
"density": 1.0815868570171931,
"density_atomic": 0.07701205642557124,
"volume": 2856.6955644486693,
"volume_molar": 7.819737635262518,
"formula_full": "Zn4 Si12 Ge4 H140 C52 Cl4 O4",
"formula_reduced": "ZnSi3GeH35C13ClO",
"formula_anonymous": "ABCDE3F13G35",
"energy": -1124.0588215,
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"band_gap": 3.584,
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"updated_at": "2021-11-28T01:35:28.596000Z",
"spacegroup": 14
},
{
"id": "mp-709549",
"created_at": "2022-09-04T14:45:10.511507Z",
"structure_string": "Sb2 Te12 H24 C8 N2 O12 F60\n1.0\n5.302598 8.949543 0.000000\n-5.302598 8.949543 0.000000\n0.000000 7.204070 18.988794\nSb Te H C N O F\n2 12 24 8 2 12 60\ndirect\n0.000000 0.500000 0.500000 Sb\n0.500000 0.000000 0.000000 Sb\n0.865065 0.223414 0.603255 Te\n0.776586 0.134935 0.896745 Te\n0.134935 0.776586 0.396745 Te\n0.223414 0.865065 0.103255 Te\n0.875133 0.682485 0.650222 Te\n0.317515 0.124867 0.849778 Te\n0.124867 0.317515 0.349778 Te\n0.682485 0.875133 0.150222 Te\n0.352441 0.255927 0.560934 Te\n0.744073 0.647559 0.939066 Te\n0.647559 0.744073 0.439066 Te\n0.255927 0.352441 0.060934 Te\n0.899833 0.213580 0.175023 H\n0.786420 0.100167 0.324977 H\n0.100167 0.786420 0.824977 H\n0.213580 0.899833 0.675023 H\n0.845426 0.399307 0.186161 H\n0.600693 0.154574 0.313839 H\n0.154574 0.600693 0.813839 H\n0.399307 0.845426 0.686161 H\n0.925626 0.241761 0.252194 H\n0.758239 0.074374 0.247806 H\n0.074374 0.758239 0.747806 H\n0.241761 0.925626 0.752194 H\n0.525804 0.405940 0.329559 H\n0.594060 0.474196 0.170441 H\n0.474196 0.594060 0.670441 H\n0.405940 0.525804 0.829559 H\n0.710906 0.352155 0.341083 H\n0.647845 0.289094 0.158917 H\n0.289094 0.647845 0.658917 H\n0.352155 0.710906 0.841083 H\n0.629971 0.509753 0.275420 H\n0.490247 0.370029 0.224580 H\n0.370029 0.490247 0.724580 H\n0.509753 0.629971 0.775420 H\n0.854099 0.287631 0.213039 C\n0.712369 0.145901 0.286961 C\n0.145901 0.712369 0.786961 C\n0.287631 0.854099 0.713039 C\n0.637231 0.398687 0.302976 C\n0.601313 0.362769 0.197024 C\n0.362769 0.601313 0.697024 C\n0.398687 0.637231 0.802976 C\n0.701148 0.298852 0.250000 N\n0.298852 0.701148 0.750000 N\n0.997068 0.301074 0.538870 O\n0.698926 0.002932 0.961130 O\n0.002932 0.698926 0.461130 O\n0.301074 0.997068 0.038870 O\n0.926021 0.538108 0.598270 O\n0.461892 0.073979 0.901730 O\n0.073979 0.461892 0.401730 O\n0.538108 0.926021 0.098270 O\n0.210415 0.416799 0.510724 O\n0.583201 0.789585 0.989276 O\n0.789585 0.583201 0.489276 O\n0.416799 0.210415 0.010724 O\n0.773084 0.246457 0.531615 F\n0.753543 0.226916 0.968385 F\n0.226916 0.753543 0.468385 F\n0.246457 0.773084 0.031615 F\n0.710027 0.405841 0.625376 F\n0.594159 0.289973 0.874624 F\n0.289973 0.594159 0.374624 F\n0.405841 0.710027 0.125376 F\n0.943306 0.200533 0.680280 F\n0.799467 0.056694 0.819720 F\n0.056694 0.799467 0.319720 F\n0.200533 0.943306 0.180280 F\n0.012631 0.033780 0.587040 F\n0.966220 0.987369 0.912960 F\n0.987369 0.966220 0.412960 F\n0.033780 0.012631 0.087040 F\n0.748832 0.127384 0.665183 F\n0.872616 0.251168 0.834817 F\n0.251168 0.872616 0.334817 F\n0.127384 0.748832 0.165183 F\n0.797286 0.848264 0.580331 F\n0.151736 0.202714 0.919669 F\n0.202714 0.151736 0.419669 F\n0.848264 0.797286 0.080331 F\n0.061836 0.690144 0.619531 F\n0.309856 0.938164 0.880469 F\n0.938164 0.309856 0.380469 F\n0.690144 0.061836 0.119531 F\n0.945710 0.526676 0.725104 F\n0.473324 0.054290 0.774896 F\n0.054290 0.473324 0.274896 F\n0.526676 0.945710 0.225104 F\n0.682606 0.687274 0.684963 F\n0.312726 0.317394 0.815037 F\n0.317394 0.312726 0.315037 F\n0.687274 0.682606 0.184963 F\n0.823196 0.814064 0.709487 F\n0.185936 0.176804 0.790513 F\n0.176804 0.185936 0.290513 F\n0.814064 0.823196 0.209487 F\n0.498313 0.269640 0.480999 F\n0.730360 0.501687 0.019001 F\n0.501687 0.730360 0.519001 F\n0.269640 0.498313 0.980999 F\n0.214602 0.231160 0.642945 F\n0.768840 0.785398 0.857055 F\n0.785398 0.768840 0.357055 F\n0.231160 0.214602 0.142945 F\n0.370627 0.392962 0.596035 F\n0.607038 0.629373 0.903965 F\n0.629373 0.607038 0.403965 F\n0.392962 0.370627 0.096035 F\n0.340675 0.108842 0.530889 F\n0.891158 0.659325 0.969111 F\n0.659325 0.891158 0.469111 F\n0.108842 0.340675 0.030889 F\n0.504518 0.102961 0.607897 F\n0.897039 0.495482 0.892103 F\n0.495482 0.897039 0.392103 F\n0.102961 0.504518 0.107897 F\n",
"nsites": 120,
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"elements": [
"Sb",
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"H",
"C",
"N",
"O",
"F"
],
"chemical_system": "C-F-H-N-O-Sb-Te",
"density": 2.9989600507232623,
"density_atomic": 0.06658314496021242,
"volume": 1802.2579148477812,
"volume_molar": 9.044542374197862,
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N\n0.649037 0.888107 0.311723 N\n0.850963 0.611893 0.311723 N\n0.350963 0.388107 0.188277 N\n0.149037 0.111893 0.188277 N\n0.350963 0.111893 0.688277 N\n0.149037 0.388107 0.688277 N\n0.649037 0.611893 0.811723 N\n0.850963 0.888107 0.811723 N\n0.289716 0.937266 0.702607 N\n0.210284 0.562734 0.702607 N\n0.710284 0.437266 0.797393 N\n0.789716 0.062734 0.797393 N\n0.710284 0.062734 0.297393 N\n0.789716 0.437266 0.297393 N\n0.289716 0.562734 0.202607 N\n0.210284 0.937266 0.202607 N\n0.401958 0.922038 0.854531 N\n0.098042 0.577962 0.854531 N\n0.598042 0.422038 0.645469 N\n0.901958 0.077962 0.645469 N\n0.598042 0.077962 0.145469 N\n0.901958 0.422038 0.145469 N\n0.401958 0.577962 0.354531 N\n0.098042 0.922038 0.354531 N\n0.750000 0.250000 0.749403 O\n0.250000 0.750000 0.750597 O\n0.250000 0.750000 0.250597 O\n0.750000 0.250000 0.249403 O\n",
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},
{
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{
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}