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"results": [
{
"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 H\n0.531101 0.071573 0.264483 H\n0.968899 0.428427 0.764483 H\n0.468899 0.928427 0.735517 H\n0.164056 0.528266 0.271033 H\n0.664056 0.028266 0.228967 H\n0.835944 0.471734 0.728967 H\n0.335944 0.971734 0.771033 H\n0.189322 0.586529 0.196461 H\n0.689322 0.086529 0.303539 H\n0.810678 0.413471 0.803539 H\n0.310678 0.913471 0.696461 H\n0.073455 0.809662 0.211952 H\n0.573455 0.309662 0.288048 H\n0.926545 0.190338 0.788048 H\n0.426545 0.690338 0.711952 H\n0.229571 0.807947 0.175800 H\n0.729571 0.307947 0.324200 H\n0.770429 0.192053 0.824200 H\n0.270429 0.692053 0.675800 H\n0.227712 0.897777 0.235775 H\n0.727712 0.397777 0.264225 H\n0.772288 0.102223 0.764225 H\n0.272288 0.602223 0.735775 H\n0.432680 0.685785 0.313102 H\n0.932680 0.185785 0.186898 H\n0.567320 0.314215 0.686898 H\n0.067320 0.814215 0.813102 H\n0.455228 0.819547 0.298057 H\n0.955228 0.319547 0.201943 H\n0.544772 0.180453 0.701943 H\n0.044772 0.680453 0.798057 H\n0.441947 0.731205 0.235683 H\n0.941947 0.231205 0.264317 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,
"energy_per_atom": -5.109358279545455,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1121.3108215,
"band_gap": 3.584,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0024193,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:28.596000Z",
"spacegroup": 14
},
{
"id": "mp-1247609",
"created_at": "2022-09-04T14:48:03.573163Z",
"structure_string": "Ca32 Mn28 Al4 O82\n1.0\n10.927740 -0.001025 -0.198429\n0.002126 15.414254 -0.015243\n-0.192233 -0.009081 10.949759\nCa Mn Al O\n32 28 4 82\ndirect\n0.991129 0.118901 0.528561 Ca\n0.013185 0.116239 0.984386 Ca\n0.008566 0.611481 0.509169 Ca\n0.996795 0.609894 0.015393 Ca\n0.534540 0.130666 0.501054 Ca\n0.531289 0.122192 0.992740 Ca\n0.536209 0.630921 0.474013 Ca\n0.547226 0.631259 0.977928 Ca\n0.505226 0.356400 0.997308 Ca\n0.508759 0.358348 0.484638 Ca\n0.503968 0.890324 0.983617 Ca\n0.487133 0.886931 0.505103 Ca\n0.964496 0.380040 0.002851 Ca\n0.957467 0.389729 0.520900 Ca\n0.976703 0.880805 0.987834 Ca\n0.958446 0.868697 0.528954 Ca\n0.239115 0.376959 0.257881 Ca\n0.227520 0.389208 0.769032 Ca\n0.256571 0.892224 0.259463 Ca\n0.243319 0.891693 0.763650 Ca\n0.735562 0.366143 0.245369 Ca\n0.747190 0.360514 0.754559 Ca\n0.752076 0.883876 0.249791 Ca\n0.728192 0.884145 0.756527 Ca\n0.275814 0.133264 0.228101 Ca\n0.263271 0.120239 0.757564 Ca\n0.227872 0.618161 0.246492 Ca\n0.227237 0.615378 0.739003 Ca\n0.736694 0.127276 0.246172 Ca\n0.767728 0.117280 0.758964 Ca\n0.785605 0.622097 0.255688 Ca\n0.777598 0.622988 0.753720 Ca\n0.024659 0.988314 0.255556 Mn\n0.997843 0.997133 0.751321 Mn\n0.994950 0.492530 0.263531 Mn\n0.991515 0.497748 0.757608 Mn\n0.488455 0.004959 0.746102 Mn\n0.508230 0.490593 0.228841 Mn\n0.508617 0.487646 0.726475 Mn\n0.252474 0.002991 0.004159 Mn\n0.239466 0.497133 0.018663 Mn\n0.244356 0.496812 0.515704 Mn\n0.754630 0.000272 0.004843 Mn\n0.732885 0.997238 0.507404 Mn\n0.743970 0.499462 0.997924 Mn\n0.739019 0.501527 0.494328 Mn\n0.241492 0.242007 0.467643 Mn\n0.267539 0.735399 0.955482 Mn\n0.264870 0.748519 0.454826 Mn\n0.762353 0.245460 0.005633 Mn\n0.756460 0.246875 0.500209 Mn\n0.760048 0.750688 0.006575 Mn\n0.749145 0.748452 0.504471 Mn\n0.005065 0.250130 0.764378 Mn\n0.995250 0.754965 0.268488 Mn\n0.991838 0.750593 0.762579 Mn\n0.500385 0.244541 0.246628 Mn\n0.511652 0.244707 0.756297 Mn\n0.519583 0.762067 0.251885 Mn\n0.511221 0.750110 0.746158 Mn\n0.511479 0.999518 0.230635 Al\n0.221158 0.001153 0.518184 Al\n0.275970 0.250887 0.979846 Al\n0.982674 0.264891 0.280111 Al\n0.621902 0.262090 0.117108 O\n0.611580 0.264170 0.612439 O\n0.585088 0.765092 0.093799 O\n0.578876 0.759865 0.580810 O\n0.399070 0.220479 0.386559 O\n0.410096 0.227565 0.895141 O\n0.403098 0.699760 0.339933 O\n0.397592 0.684149 0.849242 O\n0.894627 0.214537 0.392638 O\n0.904278 0.235666 0.909843 O\n0.907927 0.731704 0.427987 O\n0.916549 0.736100 0.925950 O\n0.135923 0.232183 0.298366 O\n0.173023 0.247930 0.828242 O\n0.166856 0.756286 0.289169 O\n0.165474 0.748930 0.804120 O\n0.642331 0.229622 0.363415 O\n0.661859 0.227818 0.861858 O\n0.660757 0.724301 0.345296 O\n0.660337 0.731270 0.856392 O\n0.360866 0.266266 0.138740 O\n0.885270 0.264260 0.147451 O\n0.876275 0.269401 0.631540 O\n0.856117 0.774986 0.157623 O\n0.841238 0.772461 0.657402 O\n0.345286 0.499880 0.169410 O\n0.345330 0.498978 0.668518 O\n0.358120 0.996626 0.150787 O\n0.343280 0.994893 0.635388 O\n0.852056 0.478830 0.153985 O\n0.837478 0.480067 0.647481 O\n0.868930 0.006482 0.188302 O\n0.852018 0.980263 0.644042 O\n0.168402 0.019482 0.356366 O\n0.145953 0.011462 0.853798 O\n0.153722 0.509334 0.364828 O\n0.148336 0.511803 0.868116 O\n0.619618 0.019449 0.367079 O\n0.630756 0.015227 0.853284 O\n0.634365 0.529995 0.338815 O\n0.630101 0.529109 0.835625 O\n0.389450 0.020841 0.896529 O\n0.894040 0.010849 0.893422 O\n0.888990 0.518944 0.401321 O\n0.890359 0.513243 0.897218 O\n0.095984 0.468518 0.126365 O\n0.095343 0.482859 0.620855 O\n0.109198 0.977821 0.102010 O\n0.086092 0.978961 0.599767 O\n0.582769 0.493975 0.075279 O\n0.577444 0.493329 0.568135 O\n0.617819 0.978887 0.114835 O\n0.593260 0.986726 0.615299 O\n0.998902 0.375970 0.316436 O\n0.004169 0.372739 0.787767 O\n0.989040 0.878671 0.320810 O\n0.009704 0.874500 0.779423 O\n0.508325 0.370240 0.279644 O\n0.495637 0.369817 0.782331 O\n0.477169 0.885020 0.286887 O\n0.479965 0.877282 0.769804 O\n0.501826 0.121793 0.210322 O\n0.475924 0.130664 0.702889 O\n0.992966 0.124514 0.734088 O\n0.002920 0.626198 0.227556 O\n0.995697 0.628543 0.721289 O\n0.211351 0.148846 0.029289 O\n0.204997 0.130391 0.546895 O\n0.223468 0.628516 0.033854 O\n0.232013 0.631427 0.529168 O\n0.751701 0.122480 0.036152 O\n0.755370 0.119171 0.537490 O\n0.754292 0.626192 0.041217 O\n0.740427 0.626143 0.541892 O\n0.283367 0.373202 0.483626 O\n0.275580 0.375541 0.977413 O\n0.271653 0.878552 0.478105 O\n0.290151 0.853769 0.979734 O\n0.745396 0.375474 0.460771 O\n0.748531 0.372846 0.970120 O\n0.750928 0.876660 0.462094 O\n0.760977 0.876028 0.971720 O\n",
"nsites": 146,
"nelements": 4,
"elements": [
"Ca",
"Mn",
"Al",
"O"
],
"chemical_system": "Al-Ca-Mn-O",
"density": 3.819106014743935,
"density_atomic": 0.07918341898368009,
"volume": 1843.82035878106,
"volume_molar": 7.605305299132358,
"formula_full": "Ca32 Mn28 Al4 O82",
"formula_reduced": "Ca16Mn14Al2O41",
"formula_anonymous": "A2B14C16D41",
"energy": -1123.20007876,
"energy_per_atom": -7.693151224383562,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1020.16207876,
"band_gap": 0.0428000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 107.9999984,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:26.851000Z",
"spacegroup": 1
},
{
"id": "mp-1203864",
"created_at": "2022-09-04T14:39:20.690396Z",
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{
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O\n0.740126 0.040298 0.805272 O\n0.740126 0.194727 0.235026 O\n0.740126 0.764972 0.959701 O\n0.716619 0.556602 0.779071 O\n0.716622 0.220929 0.777528 O\n0.716619 0.222470 0.443401 O\n0.283381 0.443398 0.220929 O\n0.283378 0.779071 0.222472 O\n0.283381 0.777530 0.556599 O\n0.830781 0.652814 0.234841 O\n0.830783 0.765159 0.417975 O\n0.830777 0.582026 0.347182 O\n0.169219 0.347186 0.765159 O\n0.169217 0.234841 0.582025 O\n0.169223 0.417974 0.652818 O\n0.683899 0.560385 0.101425 O\n0.683898 0.898571 0.458958 O\n0.683897 0.541041 0.439616 O\n0.316101 0.439615 0.898575 O\n0.316102 0.101429 0.541042 O\n0.316103 0.458959 0.560384 O\n0.194728 0.772259 0.890087 O\n0.194727 0.109912 0.882171 O\n0.194727 0.117828 0.227740 O\n0.805272 0.227741 0.109913 O\n0.805273 0.890088 0.117829 O\n0.805273 0.882172 0.772260 O\n0.529167 0.453943 0.100639 O\n0.529165 0.899356 0.353303 O\n0.529167 0.646697 0.546055 O\n0.470833 0.546057 0.899361 O\n0.470835 0.100644 0.646697 O\n0.470833 0.353303 0.453945 O\n0.242143 0.619690 0.086644 O\n0.242143 0.913354 0.533044 O\n0.242145 0.466953 0.380309 O\n0.757857 0.380310 0.913356 O\n0.757857 0.086646 0.466956 O\n0.757855 0.533047 0.619691 O\n0.751511 0.437241 0.135377 O\n0.751511 0.864620 0.301864 O\n0.751510 0.698137 0.562757 O\n0.248489 0.562759 0.864623 O\n0.248489 0.135380 0.698136 O\n0.248490 0.301863 0.437243 O\n0.883074 0.436573 0.734601 O\n0.883082 0.265396 0.701973 O\n0.883080 0.298028 0.563424 O\n0.116926 0.563427 0.265399 O\n0.116918 0.734604 0.298027 O\n0.116920 0.701972 0.436576 O\n0.457415 0.680542 0.135780 O\n0.457416 0.864218 0.544760 O\n0.457414 0.455236 0.319458 O\n0.542585 0.319458 0.864220 O\n0.542584 0.135782 0.455240 O\n0.542586 0.544764 0.680542 O\n0.310621 0.776126 0.016897 O\n0.310621 0.983103 0.759229 O\n0.310621 0.240771 0.223874 O\n0.689380 0.223874 0.983103 O\n0.689379 0.016897 0.240771 O\n0.689379 0.759229 0.776126 O\n0.917855 0.562171 0.081036 O\n0.917854 0.918960 0.481133 O\n0.917855 0.518864 0.437827 O\n0.082145 0.437829 0.918964 O\n0.082146 0.081040 0.518867 O\n0.082145 0.481136 0.562173 O\n0.944893 0.593662 0.777171 O\n0.944895 0.222832 0.816491 O\n0.944896 0.183509 0.406341 O\n0.055107 0.406338 0.222829 O\n0.055105 0.777168 0.183509 O\n0.055104 0.816491 0.593659 O\n0.781877 0.695638 0.114088 O\n0.781876 0.885909 0.581549 O\n0.781876 0.418449 0.304362 O\n0.218123 0.304362 0.885912 O\n0.218124 0.114091 0.418451 O\n0.218124 0.581551 0.695638 O\n0.856488 0.563481 0.896978 O\n0.856489 0.103024 0.666501 O\n0.856488 0.333499 0.436521 O\n0.143512 0.436519 0.103022 O\n0.143511 0.896976 0.333499 O\n0.143512 0.666501 0.563479 O\n",
"nsites": 180,
"nelements": 4,
"elements": [
"Ag",
"Ge",
"S",
"O"
],
"chemical_system": "Ag-Ge-O-S",
"density": 3.1976535878254793,
"density_atomic": 0.07073142487096638,
"volume": 2544.8377482621,
"volume_molar": 8.514095072997673,
"formula_full": "Ag12 Ge6 S36 O126",
"formula_reduced": "Ag2Ge(S2O7)3",
"formula_anonymous": "AB2C6D21",
"energy": -1122.23338543,
"energy_per_atom": -6.234629919055555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1035.67138543,
"band_gap": 2.828,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011739,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:37.300000Z",
"spacegroup": 147
}
]
}