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{
"id": "mp-4251",
"created_at": "2022-09-04T14:42:10.106138Z",
"structure_string": "Pr1 Sb12 Os4\n1.0\n-4.711298 4.711298 4.711298\n4.711298 -4.711298 4.711298\n4.711298 4.711298 -4.711298\nPr Sb Os\n1 12 4\ndirect\n0.000000 0.000000 0.000000 Pr\n0.157082 0.817396 0.660315 Sb\n0.157082 0.496767 0.339685 Sb\n0.842918 0.503233 0.660315 Sb\n0.339685 0.157082 0.496767 Sb\n0.817396 0.660315 0.157082 Sb\n0.842918 0.182604 0.339685 Sb\n0.660315 0.157082 0.817396 Sb\n0.503233 0.660315 0.842918 Sb\n0.660315 0.842918 0.503233 Sb\n0.496767 0.339685 0.157082 Sb\n0.339685 0.842918 0.182604 Sb\n0.182604 0.339685 0.842918 Sb\n0.500000 0.500000 0.500000 Os\n0.000000 0.500000 0.000000 Os\n0.000000 0.000000 0.500000 Os\n0.500000 0.000000 0.000000 Os\n",
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"spacegroup": 204
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{
"id": "mp-768924",
"created_at": "2022-09-04T14:42:09.925362Z",
"structure_string": "Li24 Mn5 Cr7 O36\n1.0\n5.016831 0.000000 0.000000\n-0.818917 9.704317 0.000000\n-2.404462 -1.823840 12.919800\nLi Mn Cr O\n24 5 7 36\ndirect\n0.166846 0.000088 0.833249 Li\n0.052139 0.001019 0.614116 Li\n0.999778 0.750399 0.250268 Li\n0.336028 0.750231 0.916803 Li\n0.045778 0.497790 0.110868 Li\n0.382211 0.500623 0.780620 Li\n0.167110 0.499491 0.333197 Li\n0.500333 0.499566 0.000004 Li\n0.283726 0.499923 0.553304 Li\n0.333364 0.250105 0.416033 Li\n0.494761 0.001191 0.499197 Li\n0.286287 0.001197 0.053836 Li\n0.616208 0.999262 0.720475 Li\n0.380862 0.000251 0.280176 Li\n0.712852 0.999112 0.947011 Li\n0.670443 0.749692 0.584033 Li\n0.717282 0.499907 0.446374 Li\n0.830416 0.500900 0.665999 Li\n0.617614 0.500633 0.220715 Li\n0.951625 0.501029 0.888856 Li\n0.666432 0.250165 0.081925 Li\n0.835700 0.999182 0.166472 Li\n0.003339 0.249821 0.750797 Li\n0.952492 0.999529 0.385901 Li\n0.113009 0.251559 0.973878 Mn\n0.109337 0.748661 0.471854 Mn\n0.221321 0.249435 0.194508 Mn\n0.443170 0.249363 0.638433 Mn\n0.776753 0.750560 0.805950 Mn\n0.227598 0.749761 0.693352 Cr\n0.562755 0.249526 0.860083 Cr\n0.442243 0.750700 0.141213 Cr\n0.561135 0.751448 0.363667 Cr\n0.771726 0.248020 0.303079 Cr\n0.894499 0.251401 0.528344 Cr\n0.892364 0.749049 0.025896 Cr\n0.998135 0.861439 0.928370 O\n0.067682 0.636408 0.784088 O\n0.994167 0.361441 0.429416 O\n0.144427 0.361937 0.643439 O\n0.264052 0.363543 0.882253 O\n0.329286 0.860998 0.595747 O\n0.074402 0.134481 0.283827 O\n0.193070 0.138044 0.524226 O\n0.401363 0.136116 0.951337 O\n0.151122 0.862900 0.142462 O\n0.259011 0.864798 0.382226 O\n0.480873 0.862896 0.811124 O\n0.329812 0.136525 0.735807 O\n0.181902 0.637635 0.023806 O\n0.401898 0.636293 0.451079 O\n0.520928 0.638687 0.690864 O\n0.337850 0.638591 0.238197 O\n0.661933 0.636732 0.901872 O\n0.335711 0.361581 0.095405 O\n0.662848 0.361087 0.762462 O\n0.470821 0.362634 0.308392 O\n0.592704 0.364997 0.548887 O\n0.815837 0.363049 0.978146 O\n0.665408 0.863233 0.264470 O\n0.523277 0.138481 0.190552 O\n0.734497 0.136262 0.617083 O\n0.854631 0.138690 0.858839 O\n0.600575 0.864740 0.048758 O\n0.810928 0.861627 0.476694 O\n0.929465 0.864136 0.715011 O\n0.671038 0.137697 0.403407 O\n0.732614 0.635913 0.117099 O\n0.861749 0.637679 0.357099 O\n0.996115 0.636336 0.569278 O\n0.931327 0.363511 0.216371 O\n0.999001 0.138292 0.071419 O\n",
"nsites": 72,
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"elements": [
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"Mn",
"Cr",
"O"
],
"chemical_system": "Cr-Li-Mn-O",
"density": 3.6463923208288924,
"density_atomic": 0.11446751627912954,
"volume": 628.9994082201249,
"volume_molar": 5.261004130914297,
"formula_full": "Li24 Mn5 Cr7 O36",
"formula_reduced": "Li24Mn5Cr7O36",
"formula_anonymous": "A5B7C24D36",
"energy": -497.12658943,
"energy_per_atom": -6.9045359643055555,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:38.774000Z",
"spacegroup": 1
},
{
"id": "mp-3439",
"created_at": "2022-09-04T14:42:09.936776Z",
"structure_string": "Sb2 P2 O8\n1.0\n6.884900 0.000000 0.000000\n0.000000 4.873392 0.000000\n0.000000 0.609140 5.253045\nSb P O\n2 2 8\ndirect\n0.750000 0.191252 0.808323 Sb\n0.250000 0.808748 0.191677 Sb\n0.750000 0.724493 0.387998 P\n0.250000 0.275507 0.612002 P\n0.429133 0.175523 0.769601 O\n0.929133 0.824477 0.230399 O\n0.570867 0.824477 0.230399 O\n0.070867 0.175523 0.769601 O\n0.250000 0.174547 0.339588 O\n0.750000 0.825453 0.660412 O\n0.250000 0.598291 0.554781 O\n0.750000 0.401709 0.445219 O\n",
"nsites": 12,
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"elements": [
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"P",
"O"
],
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"density": 4.083765063315022,
"density_atomic": 0.06808338532164677,
"volume": 176.25445537568854,
"volume_molar": 8.845242832079458,
"formula_full": "Sb2 P2 O8",
"formula_reduced": "SbPO4",
"formula_anonymous": "ABC4",
"energy": -86.93320494999999,
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"updated_at": "2021-11-28T01:35:37.776000Z",
"spacegroup": 11
},
{
"id": "mp-1211012",
"created_at": "2022-09-04T14:42:09.942222Z",
"structure_string": "Li4 Y4 Ge4 O16\n1.0\n5.107535 0.000000 0.000000\n0.000000 6.403896 0.000000\n0.000000 0.000000 11.163868\nLi Y Ge O\n4 4 4 16\ndirect\n0.500000 0.500000 0.500000 Li\n0.000000 0.500000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.000000 0.000000 0.000000 Li\n0.020906 0.750000 0.726670 Y\n0.979094 0.250000 0.273330 Y\n0.520906 0.250000 0.773330 Y\n0.479094 0.750000 0.226670 Y\n0.578173 0.750000 0.918432 Ge\n0.421827 0.250000 0.081568 Ge\n0.078173 0.250000 0.581568 Ge\n0.921827 0.750000 0.418432 Ge\n0.733028 0.537627 0.838539 O\n0.266972 0.462373 0.161461 O\n0.233028 0.462373 0.661461 O\n0.266972 0.037627 0.161461 O\n0.766972 0.537627 0.338539 O\n0.733028 0.962373 0.838539 O\n0.766972 0.962373 0.338539 O\n0.233028 0.037627 0.661461 O\n0.771997 0.750000 0.560491 O\n0.228003 0.250000 0.439509 O\n0.271997 0.250000 0.939509 O\n0.728003 0.750000 0.060491 O\n0.237273 0.750000 0.909186 O\n0.762727 0.250000 0.090814 O\n0.737273 0.250000 0.590814 O\n0.262727 0.750000 0.409186 O\n",
"nsites": 28,
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"elements": [
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"O"
],
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"density_atomic": 0.0766809909871702,
"volume": 365.1491672125728,
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"formula_full": "Li4 Y4 Ge4 O16",
"formula_reduced": "LiYGeO4",
"formula_anonymous": "ABCD4",
"energy": -212.29906454,
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"updated_at": "2021-11-28T01:35:39.748000Z",
"spacegroup": 62
},
{
"id": "mp-1221013",
"created_at": "2022-09-04T14:42:09.943338Z",
"structure_string": "Na2 P4 H10 O12\n1.0\n-2.983225 -5.167076 0.000119\n-3.040322 5.200044 0.038033\n0.064099 -0.036777 -9.888603\nNa P H O\n2 4 10 12\ndirect\n0.020120 0.005032 0.490184 Na\n0.984908 0.005041 0.990181 Na\n0.668487 0.325237 0.097062 P\n0.656735 0.325248 0.597059 P\n0.332129 0.653281 0.898997 P\n0.321183 0.653282 0.398996 P\n0.663779 0.331866 0.955934 H\n0.668018 0.331862 0.455934 H\n0.334129 0.662935 0.040721 H\n0.328876 0.662938 0.540721 H\n0.978410 0.647342 0.231585 H\n0.350558 0.326460 0.229910 H\n0.975893 0.326454 0.729901 H\n0.668928 0.647344 0.731590 H\n0.326011 0.966596 0.775937 H\n0.640592 0.966600 0.275930 H\n0.868779 0.607435 0.139042 O\n0.387963 0.262307 0.135966 O\n0.736504 0.127521 0.143360 O\n0.874326 0.262307 0.635960 O\n0.738645 0.607435 0.639044 O\n0.390992 0.127520 0.643366 O\n0.118094 0.389615 0.854101 O\n0.603939 0.727903 0.851980 O\n0.262231 0.870455 0.865231 O\n0.123982 0.727904 0.351983 O\n0.271543 0.389621 0.354102 O\n0.608246 0.870458 0.365225 O\n",
"nsites": 28,
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"elements": [
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],
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"density": 2.000558480886604,
"density_atomic": 0.09069417074704694,
"volume": 308.729875022444,
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"formula_full": "Na2 P4 H10 O12",
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"spacegroup": 9
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{
"id": "mp-1209559",
"created_at": "2022-09-04T14:42:09.950577Z",
"structure_string": "Sc2 Zn20 B16 Rh36\n1.0\n17.978856 0.000000 0.000000\n0.000000 17.978856 0.000000\n0.000000 0.000000 2.894875\nSc Zn B Rh\n2 20 16 36\ndirect\n0.000000 0.000000 0.000000 Sc\n0.500000 0.500000 0.000000 Sc\n0.550471 0.050471 0.000000 Zn\n0.449529 0.949529 0.000000 Zn\n0.050471 0.449529 0.000000 Zn\n0.949529 0.550471 0.000000 Zn\n0.032273 0.187425 0.000000 Zn\n0.967727 0.812575 0.000000 Zn\n0.187425 0.967727 0.000000 Zn\n0.532273 0.312575 0.000000 Zn\n0.812575 0.032273 0.000000 Zn\n0.467727 0.687425 0.000000 Zn\n0.687425 0.532273 0.000000 Zn\n0.312575 0.467727 0.000000 Zn\n0.210113 0.710113 0.000000 Zn\n0.789887 0.289887 0.000000 Zn\n0.710113 0.789887 0.000000 Zn\n0.289887 0.210113 0.000000 Zn\n0.667470 0.167470 0.000000 Zn\n0.332530 0.832530 0.000000 Zn\n0.167470 0.332530 0.000000 Zn\n0.832530 0.667470 0.000000 Zn\n0.335760 0.039002 0.000000 B\n0.664240 0.960998 0.000000 B\n0.039002 0.664240 0.000000 B\n0.835760 0.460998 0.000000 B\n0.960998 0.335760 0.000000 B\n0.164240 0.539002 0.000000 B\n0.539002 0.835760 0.000000 B\n0.460998 0.164240 0.000000 B\n0.171749 0.127669 0.000000 B\n0.828251 0.872331 0.000000 B\n0.127669 0.828251 0.000000 B\n0.671749 0.372331 0.000000 B\n0.872331 0.171749 0.000000 B\n0.328251 0.627669 0.000000 B\n0.627669 0.671749 0.000000 B\n0.372331 0.328251 0.000000 B\n0.257769 0.089181 0.500000 Rh\n0.742231 0.910819 0.500000 Rh\n0.089181 0.742231 0.500000 Rh\n0.757769 0.410819 0.500000 Rh\n0.910819 0.257769 0.500000 Rh\n0.242231 0.589181 0.500000 Rh\n0.589181 0.757769 0.500000 Rh\n0.410819 0.242231 0.500000 Rh\n0.046809 0.325376 0.500000 Rh\n0.953191 0.674624 0.500000 Rh\n0.325376 0.953191 0.500000 Rh\n0.546809 0.174624 0.500000 Rh\n0.674624 0.046809 0.500000 Rh\n0.453191 0.825376 0.500000 Rh\n0.825376 0.546809 0.500000 Rh\n0.174624 0.453191 0.500000 Rh\n0.160464 0.212694 0.500000 Rh\n0.839536 0.787306 0.500000 Rh\n0.212694 0.839536 0.500000 Rh\n0.660464 0.287306 0.500000 Rh\n0.787306 0.160464 0.500000 Rh\n0.339536 0.712694 0.500000 Rh\n0.712694 0.660464 0.500000 Rh\n0.287306 0.339536 0.500000 Rh\n0.103679 0.069624 0.500000 Rh\n0.896321 0.930376 0.500000 Rh\n0.069624 0.896321 0.500000 Rh\n0.603679 0.430376 0.500000 Rh\n0.930376 0.103679 0.500000 Rh\n0.396321 0.569624 0.500000 Rh\n0.569624 0.603679 0.500000 Rh\n0.430376 0.396321 0.500000 Rh\n0.080809 0.580809 0.500000 Rh\n0.919191 0.419191 0.500000 Rh\n0.580809 0.919191 0.500000 Rh\n0.419191 0.080809 0.500000 Rh\n",
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{
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{
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