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{
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"results": [
{
"id": "mp-1223192",
"created_at": "2022-09-04T14:42:25.556756Z",
"structure_string": "Na42 Zn2 S20 Cl6 O80\n1.0\n-8.000160 8.034692 -8.000160\n8.073008 -8.035808 -8.074126\n-8.001279 -8.036923 -8.001279\nNa Zn S Cl O\n42 2 20 6 80\ndirect\n0.538126 0.249055 0.205581 Na\n0.956974 0.751645 0.295213 Na\n0.289071 0.750945 0.954635 Na\n0.205329 0.248355 0.546858 Na\n0.705932 0.456858 0.747812 Na\n0.795503 0.038679 0.249674 Na\n0.454428 0.704708 0.256999 Na\n0.046602 0.795650 0.747153 Na\n0.749719 0.295292 0.461708 Na\n0.250952 0.204350 0.042803 Na\n0.249074 0.543142 0.704670 Na\n0.756823 0.961321 0.788354 Na\n0.463286 0.241065 0.530983 Na\n0.230422 0.255791 0.275596 Na\n0.034181 0.508325 0.224274 Na\n0.268178 0.995080 0.971420 Na\n0.222221 0.758935 0.272047 Na\n0.974632 0.744209 0.031386 Na\n0.525856 0.491675 0.232599 Na\n0.273098 0.004920 0.466500 Na\n0.776356 0.534878 0.991125 Na\n0.028629 0.769898 0.505647 Na\n0.469013 0.963992 0.260656 Na\n0.724954 0.730536 0.244094 Na\n0.533261 0.772822 0.494589 Na\n0.772436 0.028272 0.004988 Na\n0.968407 0.474004 0.755753 Na\n0.732987 0.723952 0.738292 Na\n0.760439 0.227178 0.767411 Na\n0.744164 0.971728 0.533261 Na\n0.494402 0.525996 0.729757 Na\n0.009035 0.276048 0.962244 Na\n0.241478 0.465122 0.026003 Na\n0.258730 0.230102 0.775545 Na\n0.505021 0.036008 0.724648 Na\n0.994418 0.269464 0.474630 Na\n0.499647 0.153644 0.000235 Na\n0.650417 0.499717 0.500336 Na\n0.999797 0.999374 0.349617 Na\n0.346004 0.846356 0.653879 Na\n0.150700 0.500283 0.500053 Na\n0.000423 0.000626 0.848991 Na\n0.833837 0.333761 0.166254 Zn\n0.500076 0.666239 0.000016 Zn\n0.734894 0.248978 0.023259 S\n0.768924 0.749922 0.480742 S\n0.485916 0.751022 0.772237 S\n0.019001 0.250078 0.730665 S\n0.519625 0.269061 0.750112 S\n0.976926 0.235169 0.250948 S\n0.272402 0.523092 0.241583 S\n0.230667 0.980590 0.749968 S\n0.749310 0.476908 0.264675 S\n0.250078 0.019410 0.230558 S\n0.250564 0.730939 0.519173 S\n0.741757 0.764831 0.986117 S\n0.583182 0.083004 0.417193 S\n0.500010 0.419799 0.000265 S\n0.918490 0.499918 0.499583 S\n0.999373 0.999789 0.081900 S\n0.500178 0.916996 0.000197 S\n0.080211 0.580201 0.920064 S\n0.418572 0.500082 0.499501 S\n0.999583 0.000211 0.581689 S\n0.375411 0.250568 0.375268 Cl\n0.124843 0.749432 0.125835 Cl\n0.874505 0.624540 0.750953 Cl\n0.625032 0.876152 0.248790 Cl\n0.748880 0.123848 0.624942 Cl\n0.249965 0.375460 0.875493 Cl\n0.549165 0.112059 0.512815 O\n0.375152 0.392583 0.063911 O\n0.955014 0.438520 0.436081 O\n0.123547 0.060988 0.984328 O\n0.437106 0.887941 0.124874 O\n0.982569 0.607417 0.956494 O\n0.516495 0.561480 0.374601 O\n0.062559 0.939012 0.545316 O\n0.563838 0.455619 0.062071 O\n0.016204 0.623602 0.438543 O\n0.487715 0.049297 0.387429 O\n0.936058 0.875723 0.108054 O\n0.455050 0.563310 0.560978 O\n0.624759 0.012354 0.939074 O\n0.043872 0.482946 0.893039 O\n0.874509 0.937076 0.608629 O\n0.891741 0.436690 0.624288 O\n0.612405 0.987646 0.451428 O\n0.560926 0.517054 0.875986 O\n0.937434 0.062924 0.045705 O\n0.108219 0.544381 0.017690 O\n0.392602 0.376398 0.562144 O\n0.438418 0.950703 0.936726 O\n0.060335 0.124277 0.483778 O\n0.802355 0.189241 0.042413 O\n0.768403 0.312495 0.898260 O\n0.697737 0.657961 0.607054 O\n0.734425 0.842236 0.459047 O\n0.613114 0.810759 0.731654 O\n0.455909 0.687505 0.710754 O\n0.039776 0.342039 0.765014 O\n0.892189 0.157764 0.801284 O\n0.393304 0.198090 0.842252 O\n0.541570 0.235568 0.656959 O\n0.958169 0.302064 0.311376 O\n0.102026 0.268783 0.187506 O\n0.211483 0.398436 0.332331 O\n0.230947 0.541787 0.155245 O\n0.301866 0.958587 0.806006 O\n0.264254 0.106296 0.695272 O\n0.813047 0.601564 0.230767 O\n0.689160 0.458213 0.197032 O\n0.343279 0.041413 0.264593 O\n0.157959 0.893704 0.301567 O\n0.195213 0.801910 0.540342 O\n0.306002 0.764432 0.392527 O\n0.656104 0.697936 0.113440 O\n0.833243 0.731217 0.956289 O\n0.690677 0.190018 0.309994 O\n0.500447 0.313829 0.000363 O\n0.812027 0.499570 0.498899 O\n0.998927 0.999696 0.188620 O\n0.500658 0.809982 0.000012 O\n0.186618 0.686171 0.814193 O\n0.312458 0.500430 0.498468 O\n0.999231 0.000304 0.688317 O\n0.606530 0.163192 0.096857 O\n0.759445 0.339823 0.064666 O\n0.895947 0.802020 0.446768 O\n0.751466 0.697843 0.405384 O\n0.443338 0.836808 0.760049 O\n0.419622 0.660177 0.904489 O\n0.093927 0.197980 0.748788 O\n0.053623 0.302157 0.603228 O\n0.553926 0.395443 0.698453 O\n0.595178 0.251182 0.802568 O\n0.903492 0.107381 0.336228 O\n0.935850 0.260415 0.159340 O\n0.404828 0.564241 0.175527 O\n0.260140 0.596416 0.296414 O\n0.103488 0.905364 0.842200 O\n0.248892 0.946651 0.656695 O\n0.840587 0.435759 0.239768 O\n0.663725 0.403584 0.392829 O\n0.198124 0.094636 0.247564 O\n0.302241 0.053349 0.103347 O\n0.158483 0.604557 0.593896 O\n0.343996 0.748818 0.553750 O\n0.796112 0.892619 0.943609 O\n0.675435 0.739585 0.919755 O\n",
"nsites": 150,
"nelements": 5,
"elements": [
"Na",
"Zn",
"S",
"Cl",
"O"
],
"chemical_system": "Cl-Na-O-S-Zn",
"density": 2.583543535263672,
"density_atomic": 0.07224490912036835,
"volume": 2076.270865675569,
"volume_molar": 8.335730272656885,
"formula_full": "Na42 Zn2 S20 Cl6 O80",
"formula_reduced": "Na21ZnS10Cl3O40",
"formula_anonymous": "AB3C10D21E40",
"energy": -873.3910451200001,
"energy_per_atom": -5.822606967466667,
"energy_above_hull": null,
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"energy_uncorrected": -814.7470451200002,
"band_gap": 4.3485,
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"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:48.102000Z",
"spacegroup": 9
},
{
"id": "mp-1204319",
"created_at": "2022-09-04T14:42:25.092919Z",
"structure_string": "H44 Pt4 C12 S2 O12\n1.0\n0.000000 -7.396204 0.000000\n-9.243311 0.000000 1.858752\n0.077964 0.000000 -10.912475\nH Pt C S O\n44 4 12 2 12\ndirect\n0.242504 0.831055 0.198617 H\n0.742504 0.168945 0.801383 H\n0.264585 0.919029 0.359429 H\n0.764585 0.080971 0.640571 H\n0.421773 0.778823 0.292843 H\n0.921773 0.221177 0.707157 H\n0.267851 0.200125 0.333333 H\n0.767851 0.799875 0.666667 H\n0.494268 0.264968 0.368292 H\n0.994268 0.735032 0.631708 H\n0.401543 0.131945 0.446071 H\n0.901543 0.868055 0.553929 H\n0.796246 0.062830 0.342789 H\n0.296246 0.937170 0.657211 H\n0.764241 0.872943 0.279764 H\n0.264241 0.127057 0.720236 H\n0.646893 0.958231 0.419544 H\n0.146893 0.041769 0.580456 H\n0.526279 0.369506 0.807023 H\n0.026279 0.630494 0.192977 H\n0.673851 0.485955 0.739176 H\n0.173851 0.514045 0.260824 H\n0.506732 0.375383 0.645079 H\n0.006732 0.624617 0.354921 H\n0.029192 0.529119 0.749689 H\n0.529192 0.470881 0.250311 H\n0.153262 0.388277 0.800434 H\n0.653262 0.611723 0.199566 H\n0.169052 0.408569 0.640952 H\n0.669052 0.591431 0.359048 H\n0.509876 0.689031 0.600714 H\n0.009876 0.310969 0.399286 H\n0.268620 0.709335 0.596374 H\n0.768621 0.290665 0.403626 H\n0.368628 0.535307 0.543363 H\n0.868628 0.464693 0.456637 H\n0.553166 0.230441 0.094145 H\n0.053166 0.769559 0.905855 H\n0.722847 0.120638 0.057846 H\n0.222847 0.879362 0.942154 H\n0.333904 0.460311 0.000885 H\n0.833904 0.539689 0.999115 H\n0.267372 0.621066 0.044616 H\n0.767372 0.378934 0.955384 H\n0.498563 0.015137 0.214681 Pt\n0.998563 0.984863 0.785319 Pt\n0.363433 0.606560 0.790316 Pt\n0.863433 0.393440 0.209684 Pt\n0.338990 0.868813 0.274813 C\n0.838990 0.131187 0.725187 C\n0.404558 0.170468 0.357737 C\n0.904558 0.829532 0.642263 C\n0.699107 0.973076 0.328990 C\n0.199107 0.026924 0.671010 C\n0.537635 0.439461 0.738288 C\n0.037635 0.560539 0.261712 C\n0.155571 0.466415 0.738476 C\n0.655571 0.533585 0.261524 C\n0.379368 0.637818 0.611909 C\n0.879368 0.362182 0.388091 C\n0.705147 0.818491 0.947925 S\n0.205147 0.181509 0.052075 S\n0.665311 0.190259 0.128445 O\n0.165311 0.809741 0.871555 O\n0.602143 0.832881 0.066186 O\n0.102143 0.167119 0.933814 O\n0.787250 0.962854 0.938440 O\n0.287250 0.037146 0.061560 O\n0.855453 0.711204 0.947353 O\n0.355453 0.288796 0.052647 O\n0.584791 0.771803 0.837811 O\n0.084791 0.228197 0.162189 O\n0.351894 0.561205 0.988583 O\n0.851894 0.438795 0.011417 O\n",
"nsites": 74,
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],
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"density": 2.7304069673111675,
"density_atomic": 0.09933365341170822,
"volume": 744.9640424810732,
"volume_molar": 6.06253827697249,
"formula_full": "H44 Pt4 C12 S2 O12",
"formula_reduced": "H22Pt2C6SO6",
"formula_anonymous": "AB2C6D6E22",
"energy": -389.68154896,
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"updated_at": "2021-11-28T01:35:42.332000Z",
"spacegroup": 4
},
{
"id": "mp-1518903",
"created_at": "2022-09-04T14:42:24.844722Z",
"structure_string": "Ba1 Sr1 Ce1 Bi1 O6\n1.0\n0.000000 -4.427645 -4.427645\n4.427645 -0.000000 -4.427645\n4.427645 -4.427645 0.000000\nBa Sr Ce Bi O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Sr\n0.500000 0.500000 0.500000 Ce\n0.000000 0.000000 0.000000 Bi\n0.749405 0.250595 0.250595 O\n0.250595 0.749405 0.749405 O\n0.749405 0.250595 0.749405 O\n0.250595 0.749405 0.250595 O\n0.749405 0.749405 0.250595 O\n0.250595 0.250595 0.749405 O\n",
"nsites": 10,
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],
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"density_atomic": 0.05760386530408089,
"volume": 173.59946155022274,
"volume_molar": 10.45440393315649,
"formula_full": "Ba1 Sr1 Ce1 Bi1 O6",
"formula_reduced": "BaSrCeBiO6",
"formula_anonymous": "ABCDE6",
"energy": -71.26773786,
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"spacegroup": 216
},
{
"id": "mp-1194875",
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"structure_string": "Fe2 P2 H24 C8 Cl8\n1.0\n8.118830 0.000000 0.000000\n-4.059415 7.031113 0.000000\n0.000000 0.000000 13.272657\nFe P H C Cl\n2 2 24 8 8\ndirect\n0.000000 0.000000 0.039139 Fe\n0.000000 0.000000 0.539139 Fe\n0.666667 0.333333 0.295768 P\n0.333333 0.666667 0.795768 P\n0.740590 0.259410 0.457560 H\n0.518821 0.259410 0.457560 H\n0.740590 0.481179 0.457560 H\n0.259410 0.740590 0.957560 H\n0.481179 0.740590 0.957560 H\n0.259410 0.518821 0.957560 H\n0.547179 0.094358 0.168027 H\n0.547179 0.452821 0.168027 H\n0.905642 0.452821 0.168027 H\n0.452821 0.905642 0.668027 H\n0.452821 0.547179 0.668027 H\n0.094358 0.547179 0.668027 H\n0.399444 0.020840 0.278764 H\n0.621396 0.600556 0.278764 H\n0.979160 0.378604 0.278764 H\n0.621396 0.020840 0.278764 H\n0.979160 0.600556 0.278764 H\n0.399444 0.378604 0.278764 H\n0.600556 0.979160 0.778764 H\n0.378604 0.399444 0.778764 H\n0.020840 0.621396 0.778764 H\n0.378604 0.979160 0.778764 H\n0.020840 0.399444 0.778764 H\n0.600556 0.621396 0.778764 H\n0.666667 0.333333 0.430862 C\n0.333333 0.666667 0.930862 C\n0.546507 0.093013 0.250820 C\n0.546507 0.453493 0.250820 C\n0.906987 0.453493 0.250820 C\n0.453493 0.906987 0.750820 C\n0.453493 0.546507 0.750820 C\n0.093013 0.546507 0.750820 C\n0.000000 0.000000 0.205657 Cl\n0.000000 0.000000 0.705657 Cl\n0.297796 0.148898 0.984983 Cl\n0.851102 0.702204 0.984983 Cl\n0.851102 0.148898 0.984983 Cl\n0.702204 0.851102 0.484983 Cl\n0.148898 0.297796 0.484983 Cl\n0.148898 0.851102 0.484983 Cl\n",
"nsites": 44,
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],
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"density": 1.2657677540136605,
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"formula_full": "Fe2 P2 H24 C8 Cl8",
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{
"id": "mp-777852",
"created_at": "2022-09-04T14:42:24.748923Z",
"structure_string": "Li8 Mn6 Fe2 B8 O24\n1.0\n5.256724 0.000000 0.000000\n0.030408 9.095367 0.000000\n0.201187 0.272244 10.495543\nLi Mn Fe B O\n8 6 2 8 24\ndirect\n0.146319 0.174845 0.668436 Li\n0.186256 0.160815 0.167750 Li\n0.322640 0.330578 0.416973 Li\n0.336844 0.325641 0.917023 Li\n0.647962 0.673876 0.667168 Li\n0.688384 0.660241 0.167910 Li\n0.819156 0.832522 0.417879 Li\n0.835889 0.825687 0.918146 Li\n0.177414 0.498219 0.132517 Mn\n0.158765 0.839237 0.633768 Mn\n0.331144 0.663965 0.382999 Mn\n0.331609 0.998821 0.883840 Mn\n0.679116 0.000016 0.135337 Mn\n0.829626 0.496260 0.881289 Mn\n0.653976 0.338934 0.630543 Fe\n0.838474 0.164861 0.385219 Fe\n0.173780 0.829517 0.126329 B\n0.159723 0.500020 0.625223 B\n0.334672 0.998930 0.377278 B\n0.327887 0.666917 0.875155 B\n0.673829 0.329397 0.126618 B\n0.657668 0.003487 0.625058 B\n0.836553 0.495752 0.376204 B\n0.827239 0.167065 0.874646 B\n0.096501 0.480617 0.346437 O\n0.089041 0.179418 0.860728 O\n0.173976 0.789163 0.844975 O\n0.194358 0.875713 0.417473 O\n0.214445 0.134677 0.362912 O\n0.215933 0.534995 0.917241 O\n0.276543 0.363317 0.612305 O\n0.289877 0.965000 0.096448 O\n0.301924 0.627007 0.596357 O\n0.322387 0.710206 0.167388 O\n0.413655 0.314370 0.111611 O\n0.404689 0.017354 0.665935 O\n0.594293 0.987526 0.348027 O\n0.589422 0.678632 0.860298 O\n0.673047 0.288223 0.843171 O\n0.694951 0.372753 0.416951 O\n0.722658 0.632756 0.362251 O\n0.717472 0.034915 0.917967 O\n0.788362 0.465234 0.095585 O\n0.766943 0.865646 0.610609 O\n0.802479 0.129799 0.595704 O\n0.822565 0.211182 0.168356 O\n0.913641 0.815178 0.111991 O\n0.905317 0.510111 0.663569 O\n",
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"formula_full": "Li8 Mn6 Fe2 B8 O24",
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{
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