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{
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"results": [
{
"id": "mp-1519793",
"created_at": "2022-09-04T14:40:11.227062Z",
"structure_string": "K1 Ca1 Tb1 Fe1 O6\n1.0\n0.000000 -4.076537 -4.076537\n4.076537 0.000000 -4.076537\n4.076537 -4.076537 0.000000\nK Ca Tb Fe O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 Ca\n0.500000 0.500000 0.500000 Tb\n0.000000 0.000000 0.000000 Fe\n0.771075 0.228925 0.228925 O\n0.228925 0.771075 0.771075 O\n0.771075 0.228925 0.771075 O\n0.228925 0.771075 0.228925 O\n0.771075 0.771075 0.228925 O\n0.228925 0.228925 0.771075 O\n",
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{
"id": "mp-25571",
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"structure_string": "Mo1 O2\n1.0\n4.837926 -1.598603 0.000000\n4.837926 1.598603 0.000000\n4.309697 0.000000 2.718008\nMo O\n1 2\ndirect\n0.000000 0.000000 0.000000 Mo\n0.263770 0.263770 0.263770 O\n0.736230 0.736230 0.736230 O\n",
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"formula_full": "Mo1 O2",
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"spacegroup": 166
},
{
"id": "mp-1074957",
"created_at": "2022-09-04T14:40:22.216078Z",
"structure_string": "Mg6 Si8\n1.0\n6.048077 0.000000 0.000000\n-1.776577 6.415399 0.000000\n-1.935073 -2.916061 6.835486\nMg Si\n6 8\ndirect\n0.941431 0.612023 0.543130 Mg\n0.425319 0.734462 0.402803 Mg\n0.414710 0.075242 0.778186 Mg\n0.681161 0.773552 0.906046 Mg\n0.972039 0.023524 0.402003 Mg\n0.047918 0.260096 0.141236 Mg\n0.233548 0.413516 0.844232 Si\n0.152958 0.758225 0.948768 Si\n0.959081 0.639980 0.167277 Si\n0.545366 0.435893 0.135814 Si\n0.856839 0.071559 0.725144 Si\n0.618600 0.207239 0.514360 Si\n0.360344 0.419758 0.571077 Si\n0.537155 0.075199 0.166645 Si\n",
"nsites": 14,
"nelements": 2,
"elements": [
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],
"chemical_system": "Mg-Si",
"density": 2.3197615094038624,
"density_atomic": 0.0527858663416847,
"volume": 265.22251068832566,
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"formula_full": "Mg6 Si8",
"formula_reduced": "Mg3Si4",
"formula_anonymous": "A3B4",
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"updated_at": "2021-11-28T01:35:02.415000Z",
"spacegroup": 1
},
{
"id": "mp-1192332",
"created_at": "2022-09-04T14:40:11.235582Z",
"structure_string": "Pr8 Cr2 S14\n1.0\n0.000000 0.000000 -6.496213\n-5.114938 -8.879289 0.000000\n-5.119874 8.882085 0.000000\nPr Cr S\n8 2 14\ndirect\n0.464357 0.999958 0.999952 Pr\n0.964357 0.000042 0.000048 Pr\n0.261629 0.251916 0.397652 Pr\n0.261036 0.602177 0.854442 Pr\n0.260954 0.146030 0.748678 Pr\n0.761629 0.748084 0.602348 Pr\n0.761036 0.397823 0.145558 Pr\n0.760954 0.853970 0.251322 Pr\n0.840933 0.334002 0.665790 Cr\n0.340933 0.665998 0.334210 Cr\n0.708904 0.157676 0.257663 S\n0.708931 0.742390 0.900234 S\n0.708622 0.099387 0.842600 S\n0.208904 0.842324 0.742337 S\n0.208931 0.257610 0.099766 S\n0.208622 0.900613 0.157400 S\n0.999294 0.103011 0.516740 S\n0.000940 0.484259 0.584487 S\n0.998973 0.413783 0.897812 S\n0.499294 0.896989 0.483260 S\n0.500940 0.515741 0.415513 S\n0.498973 0.586217 0.102188 S\n0.475427 0.333095 0.666999 S\n0.975427 0.666905 0.333001 S\n",
"nsites": 24,
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"elements": [
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"density": 4.725132169107978,
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"volume": 590.4547987486625,
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"formula_full": "Pr8 Cr2 S14",
"formula_reduced": "Pr4CrS7",
"formula_anonymous": "AB4C7",
"energy": -160.64132962,
"energy_per_atom": -6.693388734166667,
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"updated_at": "2021-11-28T01:34:56.359000Z",
"spacegroup": 173
},
{
"id": "mp-1924009",
"created_at": "2022-09-04T14:40:22.213679Z",
"structure_string": "Y2 Fe4 S8\n1.0\n6.425081 -0.124370 -3.397350\n-1.824515 6.229533 -3.271572\n-0.320004 -0.265097 7.252404\nY Fe S\n2 4 8\ndirect\n0.000000 0.500001 0.000001 Y\n0.000001 0.000000 0.500000 Y\n0.372085 0.622085 0.750000 Fe\n0.627915 0.377916 0.250000 Fe\n0.500001 0.000000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.738531 0.763116 0.528798 S\n0.734319 0.209735 0.971204 S\n0.244904 0.230483 0.013663 S\n0.261469 0.236884 0.471203 S\n0.283180 0.768759 0.513662 S\n0.265681 0.790266 0.028798 S\n0.716819 0.231240 0.486337 S\n0.755096 0.769518 0.986337 S\n",
"nsites": 14,
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"elements": [
"Y",
"Fe",
"S"
],
"chemical_system": "Fe-S-Y",
"density": 3.9784882696207386,
"density_atomic": 0.05099897558751426,
"volume": 274.5153179788091,
"volume_molar": 11.808356326032479,
"formula_full": "Y2 Fe4 S8",
"formula_reduced": "Y(FeS2)2",
"formula_anonymous": "AB2C4",
"energy": -94.77257727,
"energy_per_atom": -6.769469805,
"energy_above_hull": null,
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"energy_uncorrected": -90.74857727,
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"updated_at": "2021-11-28T01:34:52.751000Z",
"spacegroup": 74
},
{
"id": "mp-685901",
"created_at": "2022-09-04T14:40:11.257219Z",
"structure_string": "K20 Pt10 I45\n1.0\n39.955756 2.736255 0.000000\n5.433837 8.137912 0.000000\n0.000000 0.000000 10.792708\nK Pt I\n20 10 45\ndirect\n0.091802 0.053258 0.750000 K\n0.074244 0.566918 0.250000 K\n0.126111 0.431876 0.750000 K\n0.108719 0.945781 0.250000 K\n0.273889 0.062433 0.750000 K\n0.291281 0.489376 0.250000 K\n0.308198 0.512268 0.750000 K\n0.325756 0.938136 0.250000 K\n0.491380 0.054786 0.750000 K\n0.473236 0.571075 0.250000 K\n0.524989 0.436957 0.750000 K\n0.507657 0.948110 0.250000 K\n0.674782 0.070076 0.750000 K\n0.687613 0.521682 0.250000 K\n0.725218 0.443988 0.750000 K\n0.712387 0.959746 0.250000 K\n0.875011 0.061900 0.750000 K\n0.892343 0.486397 0.250000 K\n0.908620 0.511689 0.750000 K\n0.926764 0.937252 0.250000 K\n0.000095 0.000688 0.978681 Pt\n0.000095 0.000688 0.521319 Pt\n0.200000 -0.000876 0.021192 Pt\n0.200000 -0.000876 0.478808 Pt\n0.399905 0.001162 0.978681 Pt\n0.399905 0.001162 0.521319 Pt\n0.599690 -0.000324 0.018367 Pt\n0.599690 -0.000324 0.481633 Pt\n0.800310 0.998126 0.018367 Pt\n0.800310 0.998126 0.481633 Pt\n0.000267 0.031251 0.250000 I\n0.000028 0.273061 0.543292 I\n0.000099 0.726730 0.979676 I\n0.000099 0.726730 0.520324 I\n0.115506 0.212423 0.029752 I\n0.115506 0.212423 0.470248 I\n0.084499 0.787573 0.529171 I\n0.084499 0.787573 0.970829 I\n0.200000 0.272945 0.020735 I\n0.200000 0.272945 0.479265 I\n0.200000 0.726858 0.456285 I\n0.200000 0.726858 0.043715 I\n0.200000 0.968138 0.750000 I\n0.315501 0.210069 0.970829 I\n0.315501 0.210069 0.529171 I\n0.284494 0.789954 0.029752 I\n0.284494 0.789954 0.470248 I\n0.399733 0.032584 0.250000 I\n0.399972 0.273201 0.543292 I\n0.399972 0.273201 0.956708 I\n0.399901 0.727224 0.520324 I\n0.399901 0.727224 0.979676 I\n0.515284 0.215905 0.031297 I\n0.515284 0.215905 0.468703 I\n0.484399 0.787872 0.971010 I\n0.484399 0.787872 0.528990 I\n0.601074 0.270454 0.479340 I\n0.601074 0.270454 0.020660 I\n0.598484 0.729819 0.461074 I\n0.598484 0.729819 0.038926 I\n0.597871 0.978908 0.750000 I\n0.715482 0.207951 0.013710 I\n0.715482 0.207951 0.486290 I\n0.684518 0.785360 0.013710 I\n0.684518 0.785360 0.486290 I\n0.798926 0.275825 0.479340 I\n0.798926 0.275825 0.020660 I\n0.801516 0.722240 0.461074 I\n0.801516 0.722240 0.038926 I\n0.802129 0.968261 0.750000 I\n0.915601 0.209864 0.971010 I\n0.915601 0.209864 0.528990 I\n0.884716 0.792325 0.031297 I\n0.884716 0.792325 0.468703 I\n0.000028 0.273061 0.956708 I\n",
"nsites": 75,
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"Pt",
"I"
],
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"density": 4.186744688404667,
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"volume": 3348.8484551070046,
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"formula_full": "K20 Pt10 I45",
"formula_reduced": "K4Pt2I9",
"formula_anonymous": "A2B4C9",
"energy": -229.46265726,
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"updated_at": "2021-11-28T01:34:55.176000Z",
"spacegroup": 38
},
{
"id": "mp-1212161",
"created_at": "2022-09-04T14:40:11.271935Z",
"structure_string": "Hf6 Si6 Ru6\n1.0\n-3.336847 3.683508 5.759485\n3.336847 -3.683508 5.759485\n3.336847 3.683508 -5.759485\nHf Si Ru\n6 6 6\ndirect\n0.470814 0.699683 0.728869 Hf\n0.529186 0.258055 0.228869 Hf\n0.747442 0.831496 0.584054 Hf\n0.252558 0.836611 0.084054 Hf\n0.052209 0.256518 0.704308 Hf\n0.947791 0.652099 0.204308 Hf\n0.275545 0.269596 0.494051 Si\n0.724455 0.218505 0.994051 Si\n0.326871 0.587418 0.249203 Si\n0.673129 0.922332 0.260547 Si\n0.161785 0.922332 0.749203 Si\n0.838215 0.587418 0.760547 Si\n0.500000 0.499582 0.999582 Ru\n0.000000 0.499582 0.499582 Ru\n0.096321 0.253464 0.102044 Ru\n0.903679 0.005723 0.157144 Ru\n0.348579 0.005723 0.602044 Ru\n0.651421 0.253464 0.657144 Ru\n",
"nsites": 18,
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"elements": [
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],
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"volume": 283.1662922647233,
"volume_molar": 9.473707058363683,
"formula_full": "Hf6 Si6 Ru6",
"formula_reduced": "HfSiRu",
"formula_anonymous": "ABC",
"energy": -165.10040609,
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"updated_at": "2021-11-28T01:34:48.160000Z",
"spacegroup": 46
},
{
"id": "mp-1207229",
"created_at": "2022-09-04T14:40:12.406131Z",
"structure_string": "Cs2 Mo1 Br6\n1.0\n0.000000 5.542582 5.542582\n5.542582 0.000000 5.542582\n5.542582 5.542582 0.000000\nCs Mo Br\n2 1 6\ndirect\n0.250000 0.250000 0.250000 Cs\n0.750000 0.750000 0.750000 Cs\n0.000000 0.000000 0.000000 Mo\n0.768408 0.231592 0.231592 Br\n0.231592 0.768408 0.768408 Br\n0.231592 0.768408 0.231592 Br\n0.768408 0.231592 0.768408 Br\n0.231592 0.231592 0.768408 Br\n0.768408 0.768408 0.231592 Br\n",
"nsites": 9,
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"elements": [
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"Mo",
"Br"
],
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"density": 4.101748499456793,
"density_atomic": 0.026428720175217205,
"volume": 340.53862390353277,
"volume_molar": 22.786350304041946,
"formula_full": "Cs2 Mo1 Br6",
"formula_reduced": "Cs2MoBr6",
"formula_anonymous": "AB2C6",
"energy": -36.13072168000001,
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"spacegroup": 225
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{
"id": "mp-760216",
"created_at": "2022-09-04T14:40:11.775519Z",
"structure_string": "Li11 Ti4 Mn12 O32\n1.0\n5.955818 5.900611 0.000000\n-5.955818 5.900611 0.000000\n0.000000 0.008975 8.745868\nLi Ti Mn O\n11 4 12 32\ndirect\n0.996985 0.749900 0.625057 Li\n0.376809 0.623191 0.000000 Li\n0.627037 0.627983 0.251027 Li\n0.372017 0.372963 0.748973 Li\n0.625740 0.374260 0.500000 Li\n0.127114 0.377155 0.002043 Li\n0.881662 0.378478 0.251775 Li\n0.621522 0.118338 0.748225 Li\n0.877054 0.122946 0.000000 Li\n0.250100 0.003015 0.374943 Li\n0.622845 0.872886 0.997957 Li\n0.371856 0.628144 0.500000 Ti\n0.873542 0.367165 0.749191 Ti\n0.632835 0.126458 0.250809 Ti\n0.130892 0.869108 0.000000 Ti\n0.629095 0.628130 0.745255 Mn\n0.873440 0.626106 0.996323 Mn\n0.124316 0.626127 0.251868 Mn\n0.622301 0.377699 0.000000 Mn\n0.371870 0.370905 0.254745 Mn\n0.126390 0.375768 0.505408 Mn\n0.373894 0.126560 0.003677 Mn\n0.124842 0.121007 0.753447 Mn\n0.880714 0.119286 0.500000 Mn\n0.373873 0.875684 0.748132 Mn\n0.624232 0.873610 0.494592 Mn\n0.878993 0.875158 0.246553 Mn\n0.396347 0.623295 0.730710 O\n0.608194 0.644013 0.492055 O\n0.877046 0.618361 0.213582 O\n0.120725 0.639882 0.009579 O\n0.861722 0.616559 0.772136 O\n0.630624 0.609128 0.001286 O\n0.376705 0.603653 0.269290 O\n0.137924 0.612684 0.489502 O\n0.641082 0.390582 0.737504 O\n0.859134 0.383285 0.983832 O\n0.136115 0.398660 0.246401 O\n0.355987 0.391806 0.507945 O\n0.609418 0.358918 0.262496 O\n0.390872 0.369376 0.998714 O\n0.108559 0.352163 0.760454 O\n0.889920 0.357309 0.516461 O\n0.616715 0.140866 0.016168 O\n0.383441 0.138278 0.227864 O\n0.111405 0.136265 0.522973 O\n0.861720 0.147606 0.758668 O\n0.132749 0.109044 0.986299 O\n0.381639 0.122954 0.786418 O\n0.642691 0.110080 0.483539 O\n0.852394 0.138280 0.241332 O\n0.360118 0.879275 0.990421 O\n0.139595 0.889047 0.766147 O\n0.863735 0.888595 0.477027 O\n0.647837 0.891441 0.239546 O\n0.387316 0.862076 0.510498 O\n0.601340 0.863885 0.753599 O\n0.890956 0.867251 0.013701 O\n0.110953 0.860405 0.233853 O\n",
"nsites": 59,
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"elements": [
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"O"
],
"chemical_system": "Li-Mn-O-Ti",
"density": 3.887367309231284,
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"volume": 614.7114696195124,
"volume_molar": 6.274371181076554,
"formula_full": "Li11 Ti4 Mn12 O32",
"formula_reduced": "Li11Ti4Mn12O32",
"formula_anonymous": "A4B11C12D32",
"energy": -461.65594259,
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"spacegroup": 5
},
{
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{
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{
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"formula_full": "Y1 Tl1 Rh2",
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]
}