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{
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"results": [
{
"id": "mp-1239227",
"created_at": "2022-09-04T14:41:26.671104Z",
"structure_string": "Ta2 Cr6 Cu4 S16\n1.0\n6.360569 -0.056695 0.540363\n-0.113406 7.179424 1.036720\n-0.060575 -0.205021 12.253362\nTa Cr Cu S\n2 6 4 16\ndirect\n0.142779 0.703415 0.699341 Ta\n0.857221 0.296585 0.300659 Ta\n0.244461 0.881372 0.000484 Cr\n0.755539 0.118628 0.999516 Cr\n0.365844 0.560890 0.287333 Cr\n0.634156 0.439110 0.712667 Cr\n0.366835 0.045251 0.292266 Cr\n0.633165 0.954749 0.707734 Cr\n0.119154 0.196971 0.713951 Cu\n0.880846 0.803029 0.286049 Cu\n0.262551 0.368863 0.997176 Cu\n0.737449 0.631137 0.002824 Cu\n0.107971 0.654134 0.888881 S\n0.892029 0.345866 0.111119 S\n0.098580 0.148110 0.902369 S\n0.901420 0.851890 0.097631 S\n0.190897 0.782084 0.363981 S\n0.809103 0.217916 0.636019 S\n0.192726 0.286859 0.368288 S\n0.807274 0.713141 0.631712 S\n0.313871 0.979104 0.629043 S\n0.686129 0.020896 0.370957 S\n0.316511 0.455066 0.633616 S\n0.683489 0.544934 0.366384 S\n0.410757 0.094304 0.105114 S\n0.589243 0.905696 0.894886 S\n0.386062 0.602987 0.101801 S\n0.613938 0.397013 0.898199 S\n",
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],
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"formula_full": "Ta2 Cr6 Cu4 S16",
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"spacegroup": 2
},
{
"id": "mp-1233188",
"created_at": "2022-09-04T14:41:23.563212Z",
"structure_string": "K4 Mg1 V6 O16\n1.0\n5.395371 0.060898 -0.039452\n0.097752 9.111852 0.280388\n-0.063856 0.281902 9.146229\nK Mg V O\n4 1 6 16\ndirect\n0.159985 0.698103 0.147387 K\n0.150946 0.751936 0.587088 K\n0.184410 0.154447 0.293403 K\n0.201909 0.358449 0.818205 K\n0.148212 0.960715 0.844982 Mg\n0.627418 0.869710 0.366422 V\n0.681911 0.389179 0.139569 V\n0.631343 0.109973 0.648439 V\n0.619185 0.656935 0.855769 V\n0.627000 0.027245 0.015377 V\n0.662050 0.489804 0.510950 V\n0.967696 0.492085 0.531568 O\n0.957628 0.996812 0.014337 O\n0.544926 0.529885 0.009071 O\n0.505397 0.987057 0.501639 O\n0.921338 0.702176 0.854051 O\n0.935370 0.044131 0.680781 O\n0.935416 0.882933 0.356725 O\n0.990541 0.394301 0.124304 O\n0.534768 0.571543 0.696606 O\n0.588996 0.420136 0.316260 O\n0.569681 0.220273 0.095096 O\n0.495244 0.921397 0.192801 O\n0.453256 0.091472 0.825086 O\n0.431385 0.809048 0.880736 O\n0.563008 0.297215 0.589824 O\n0.549628 0.687323 0.417810 O\n",
"nsites": 27,
"nelements": 4,
"elements": [
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],
"chemical_system": "K-Mg-O-V",
"density": 2.744539929172005,
"density_atomic": 0.06011498758474596,
"volume": 449.1392427210812,
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"formula_full": "K4 Mg1 V6 O16",
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"formula_anonymous": "AB4C6D16",
"energy": -205.15461356,
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"updated_at": "2021-11-28T01:35:13.877000Z",
"spacegroup": 1
},
{
"id": "mp-1046507",
"created_at": "2022-09-04T14:41:26.684904Z",
"structure_string": "Ba2 Tl2 Zn2 Co3 O10\n1.0\n3.873692 0.000000 0.000000\n-0.031395 3.954014 0.000000\n-1.873281 -1.498215 17.946976\nBa Tl Zn Co O\n2 2 2 3 10\ndirect\n0.121139 0.162280 0.276010 Ba\n0.838847 0.825783 0.720499 Ba\n0.633806 0.721294 0.435266 Tl\n0.195367 0.269267 0.563911 Tl\n0.857522 0.899006 0.910459 Zn\n0.971727 0.042539 0.082651 Zn\n0.389659 0.373170 0.842947 Co\n0.570879 0.608129 0.154630 Co\n0.311293 0.529971 0.999940 Co\n0.424940 0.870904 0.835603 O\n0.317274 0.311816 0.681399 O\n0.900443 0.378785 0.844821 O\n0.833317 0.762805 0.552978 O\n0.798866 0.581087 0.013752 O\n0.086437 0.628125 0.170230 O\n0.641496 0.677072 0.318844 O\n0.586318 0.110475 0.149194 O\n0.286303 0.223233 0.447154 O\n0.235454 0.042223 0.990672 O\n",
"nsites": 19,
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"elements": [
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"Co",
"O"
],
"chemical_system": "Ba-Co-O-Tl-Zn",
"density": 6.9531563243273515,
"density_atomic": 0.06911925198609666,
"volume": 274.8872340780229,
"volume_molar": 8.71268219339433,
"formula_full": "Ba2 Tl2 Zn2 Co3 O10",
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"formula_anonymous": "A2B2C2D3E10",
"energy": -111.30107903,
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{
"id": "mp-704299",
"created_at": "2022-09-04T14:41:29.018904Z",
"structure_string": "Fe16 P16 O64\n1.0\n5.148677 9.018349 0.000000\n-5.148677 9.018349 0.000000\n0.000000 2.667749 16.963833\nFe P O\n16 16 64\ndirect\n0.697915 0.817884 0.005661 Fe\n0.638922 0.318591 0.004479 Fe\n0.321863 0.137955 0.504073 Fe\n0.196927 0.822682 0.004392 Fe\n0.257599 0.071502 0.255267 Fe\n0.318591 0.638922 0.504479 Fe\n0.075084 0.758232 0.754853 Fe\n0.203164 0.572334 0.252809 Fe\n0.071502 0.257599 0.755267 Fe\n0.572334 0.203164 0.752809 Fe\n0.574937 0.703897 0.752044 Fe\n0.822682 0.196927 0.504392 Fe\n0.137955 0.321863 0.004073 Fe\n0.703897 0.574937 0.252044 Fe\n0.758232 0.075084 0.254853 Fe\n0.817884 0.697915 0.505661 Fe\n0.913337 0.104830 0.689879 P\n0.541714 0.661994 0.940657 P\n0.164895 0.984975 0.439186 P\n0.663447 0.043126 0.441543 P\n0.604363 0.915089 0.190605 P\n0.043126 0.663447 0.941543 P\n0.046927 0.413569 0.188801 P\n0.984975 0.164895 0.939186 P\n0.915089 0.604363 0.690605 P\n0.104830 0.913337 0.189879 P\n0.160823 0.482754 0.439127 P\n0.413569 0.046927 0.688801 P\n0.414684 0.547222 0.689253 P\n0.661994 0.541714 0.440657 P\n0.482754 0.160823 0.939127 P\n0.547222 0.414684 0.189253 P\n0.115514 0.278108 0.250737 O\n0.176368 0.669593 0.968468 O\n0.483671 0.239538 0.856299 O\n0.045583 0.948306 0.713342 O\n0.544806 0.059735 0.712433 O\n0.498667 0.740640 0.857514 O\n0.365413 0.131178 0.607421 O\n0.405577 0.744288 0.000501 O\n0.829646 0.177711 0.960836 O\n0.221395 0.964508 0.188434 O\n0.561262 0.546596 0.211013 O\n0.140093 0.777996 0.251112 O\n0.675390 0.669032 0.966109 O\n0.718597 0.969161 0.189026 O\n0.496357 0.584824 0.438793 O\n0.669593 0.176368 0.468468 O\n0.906582 0.740265 0.002151 O\n0.777996 0.140093 0.751112 O\n0.584824 0.496357 0.938793 O\n0.610553 0.866190 0.108406 O\n0.174191 0.327759 0.463165 O\n0.278108 0.115514 0.750737 O\n0.513242 0.238125 0.999939 O\n0.780009 0.641442 0.752333 O\n0.740640 0.498667 0.357514 O\n0.996923 0.104610 0.434875 O\n0.361751 0.631111 0.608244 O\n0.641442 0.780009 0.252333 O\n0.744288 0.405577 0.500501 O\n0.948306 0.045583 0.213342 O\n0.993009 0.603800 0.437414 O\n0.015092 0.236417 0.003284 O\n0.446465 0.045729 0.213565 O\n0.749719 0.999291 0.360031 O\n0.669032 0.675390 0.466108 O\n0.108633 0.867535 0.107222 O\n0.177711 0.829646 0.460836 O\n0.867535 0.108633 0.607222 O\n0.238125 0.513242 0.499939 O\n0.878552 0.468714 0.185061 O\n0.104610 0.996923 0.934875 O\n0.239538 0.483671 0.356299 O\n0.379078 0.469533 0.186008 O\n0.616371 0.281648 0.252499 O\n0.603800 0.993009 0.937414 O\n0.469533 0.379078 0.686008 O\n0.740265 0.906582 0.502151 O\n0.131178 0.365413 0.107421 O\n0.327759 0.174191 0.963165 O\n0.059735 0.544806 0.212433 O\n0.236417 0.015092 0.503284 O\n0.964508 0.221395 0.688434 O\n0.498217 0.087260 0.436556 O\n0.281648 0.616371 0.752499 O\n0.969161 0.718597 0.689026 O\n0.987944 0.250365 0.858746 O\n0.468714 0.878552 0.685061 O\n0.250365 0.987944 0.358746 O\n0.087260 0.498217 0.936556 O\n0.866190 0.610553 0.608406 O\n0.045729 0.446465 0.713565 O\n0.546596 0.561262 0.711013 O\n0.631111 0.361751 0.108244 O\n0.999291 0.749719 0.860031 O\n",
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"elements": [
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"P",
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],
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"density": 2.543553466706254,
"density_atomic": 0.060938893403559825,
"volume": 1575.348593290866,
"volume_molar": 9.882261432151651,
"formula_full": "Fe16 P16 O64",
"formula_reduced": "FePO4",
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"energy": -761.92881027,
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"updated_at": "2021-11-28T01:35:19.331000Z",
"spacegroup": 9
},
{
"id": "mp-760939",
"created_at": "2022-09-04T14:41:26.725596Z",
"structure_string": "Cu6 O1 F11\n1.0\n9.954197 -0.073210 0.016853\n-0.033445 4.571531 -0.061707\n0.629350 -0.066616 4.631139\nCu O F\n6 1 11\ndirect\n0.999375 0.981593 0.977073 Cu\n0.158783 0.514091 0.512697 Cu\n0.331060 0.007181 0.004078 Cu\n0.500516 0.499637 0.499833 Cu\n0.667535 0.000906 0.002720 Cu\n0.851097 0.519178 0.516730 Cu\n0.005101 0.688577 0.698972 O\n0.182432 0.796734 0.210916 F\n0.150114 0.198229 0.789751 F\n0.314039 0.305534 0.301724 F\n0.347539 0.706279 0.708377 F\n0.515735 0.795040 0.208544 F\n0.483869 0.208077 0.793649 F\n0.656684 0.299242 0.298682 F\n0.683542 0.705713 0.705328 F\n0.850165 0.790801 0.199978 F\n0.815798 0.206056 0.792480 F\n0.986611 0.277133 0.278469 F\n",
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"formula_full": "Cu6 O1 F11",
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{
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"structure_string": "K1 Ca1 Gd1 W1 O6\n1.0\n0.000000 -4.206619 -4.206619\n4.206619 0.000000 -4.206619\n4.206619 -4.206619 0.000000\nK Ca Gd W O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 Ca\n0.000000 0.000000 0.000000 Gd\n0.500000 0.500000 0.500000 W\n0.731745 0.268255 0.268255 O\n0.268255 0.731745 0.731745 O\n0.731745 0.268255 0.731745 O\n0.268255 0.731745 0.268255 O\n0.731745 0.731745 0.268255 O\n0.268255 0.268255 0.731745 O\n",
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"formula_full": "K1 Ca1 Gd1 W1 O6",
"formula_reduced": "KCaGdWO6",
"formula_anonymous": "ABCDE6",
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{
"id": "mp-1095879",
"created_at": "2022-09-04T14:41:23.645996Z",
"structure_string": "Sc1 Fe1 Rh2\n1.0\n-4.486888 5.639286 8.066594\n4.486888 -5.639286 8.066594\n4.486888 5.639286 -8.066594\nSc Fe Rh\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Sc\n0.000000 0.500000 0.500000 Fe\n0.000000 0.242438 0.242438 Rh\n0.000000 0.757562 0.757562 Rh\n",
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"formula_full": "Sc1 Fe1 Rh2",
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{
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"structure_string": "Gd3 Al7 Ag2\n1.0\n8.965535 -2.789910 0.000000\n8.965535 2.789910 0.000000\n8.097366 0.000000 4.753638\nGd Al Ag\n3 7 2\ndirect\n0.142030 0.142030 0.142030 Gd\n0.857970 0.857970 0.857970 Gd\n0.000000 0.000000 0.000000 Gd\n0.586475 0.586475 0.078368 Al\n0.413525 0.921632 0.413525 Al\n0.586475 0.078368 0.586475 Al\n0.078368 0.586475 0.586475 Al\n0.413525 0.413525 0.921632 Al\n0.500000 0.500000 0.500000 Al\n0.921632 0.413525 0.413525 Al\n0.335623 0.335623 0.335623 Ag\n0.664377 0.664377 0.664377 Ag\n",
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{
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{
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{
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{
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"structure_string": "Li4 Mn3 Co1 O8\n1.0\n1.538626 9.775876 0.000000\n-1.538626 9.775876 0.000000\n0.000000 0.178656 5.033148\nLi Mn Co O\n4 3 1 8\ndirect\n0.376145 0.376145 0.873289 Li\n0.623855 0.623855 0.126711 Li\n0.874874 0.874874 0.374453 Li\n0.125126 0.125126 0.625547 Li\n0.249804 0.249804 0.249656 Mn\n0.500000 0.500000 0.500000 Mn\n0.750196 0.750196 0.750344 Mn\n0.000000 0.000000 0.000000 Co\n0.556153 0.556153 0.807992 O\n0.807858 0.807858 0.053117 O\n0.057510 0.057510 0.301836 O\n0.307932 0.307932 0.552016 O\n0.192142 0.192142 0.946883 O\n0.443847 0.443847 0.192008 O\n0.692068 0.692068 0.447984 O\n0.942490 0.942490 0.698164 O\n",
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}