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{
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"results": [
{
"id": "mp-1179354",
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"structure_string": "Ti2 Fe2 O6\n1.0\n4.004060 2.935867 10.952508\n-1.846111 2.748871 5.065603\n-3.092056 -4.184253 -3.323328\nTi Fe O\n2 2 6\ndirect\n0.752120 0.712361 0.832627 Ti\n0.247880 0.287639 0.167373 Ti\n0.321582 0.503261 0.871344 Fe\n0.678418 0.496739 0.128656 Fe\n0.934795 0.384505 0.687849 O\n0.543495 0.209683 0.778139 O\n0.297941 0.419521 0.083034 O\n0.065205 0.615495 0.312151 O\n0.456505 0.790317 0.221861 O\n0.702059 0.580479 0.916966 O\n",
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{
"id": "mp-1103722",
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"structure_string": "Al4 Pb2 S8\n1.0\n2.982476 -5.278567 0.000000\n2.982476 5.278567 0.000000\n0.000000 0.000000 10.614066\nAl Pb S\n4 2 8\ndirect\n0.761916 0.240362 0.500000 Al\n0.238084 0.759638 0.500000 Al\n0.759638 0.238084 0.000000 Al\n0.240362 0.761916 0.000000 Al\n0.500000 0.500000 0.750000 Pb\n0.500000 0.500000 0.250000 Pb\n0.354773 0.179105 0.500000 S\n0.645227 0.820895 0.500000 S\n0.820895 0.645227 0.000000 S\n0.179105 0.354773 0.000000 S\n0.500000 0.000000 0.837993 S\n0.000000 0.500000 0.662007 S\n0.500000 0.000000 0.162007 S\n0.000000 0.500000 0.337993 S\n",
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"volume": 334.1987147934031,
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"formula_full": "Al4 Pb2 S8",
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"updated_at": "2021-11-28T01:34:52.037000Z",
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{
"id": "mp-1203247",
"created_at": "2022-09-04T14:44:21.311006Z",
"structure_string": "Gd4 N12 O36\n1.0\n6.287229 0.000000 0.000000\n0.000000 9.795290 0.000000\n0.000000 0.650620 11.181597\nGd N O\n4 12 36\ndirect\n0.675510 0.292799 0.737034 Gd\n0.175510 0.207201 0.262966 Gd\n0.324490 0.707201 0.262966 Gd\n0.824490 0.792799 0.737034 Gd\n0.385072 0.169387 0.493615 N\n0.885072 0.330613 0.506385 N\n0.614928 0.830613 0.506385 N\n0.114928 0.669387 0.493615 N\n0.726265 0.196920 0.208887 N\n0.226265 0.303080 0.791113 N\n0.273735 0.803080 0.791113 N\n0.773735 0.696920 0.208887 N\n0.723481 0.532993 0.886042 N\n0.223481 0.967007 0.113958 N\n0.276519 0.467007 0.113958 N\n0.776519 0.032993 0.886042 N\n0.427630 0.272512 0.422525 O\n0.927630 0.227488 0.577475 O\n0.572370 0.727488 0.577475 O\n0.072370 0.772512 0.422525 O\n0.261277 0.078837 0.455839 O\n0.761277 0.421163 0.544161 O\n0.738723 0.921163 0.544161 O\n0.238723 0.578837 0.455839 O\n0.460644 0.157265 0.597120 O\n0.960644 0.342735 0.402880 O\n0.539356 0.842735 0.402880 O\n0.039356 0.657265 0.597120 O\n0.813264 0.100694 0.272976 O\n0.313264 0.399306 0.727024 O\n0.186736 0.899306 0.727024 O\n0.686736 0.600694 0.272976 O\n0.531951 0.194009 0.183446 O\n0.031951 0.305991 0.816554 O\n0.468049 0.805991 0.816554 O\n0.968049 0.694009 0.183446 O\n0.841895 0.295547 0.169636 O\n0.341895 0.204453 0.830364 O\n0.158105 0.704453 0.830364 O\n0.658105 0.795547 0.169636 O\n0.737097 0.544551 0.768737 O\n0.237097 0.955449 0.231263 O\n0.262903 0.455449 0.231263 O\n0.762903 0.044551 0.768737 O\n0.666277 0.419291 0.931747 O\n0.166277 0.080709 0.068253 O\n0.333723 0.580709 0.068253 O\n0.833723 0.919291 0.931747 O\n0.768602 0.634615 0.942322 O\n0.268602 0.865385 0.057678 O\n0.231398 0.365385 0.057678 O\n0.731398 0.134615 0.942322 O\n",
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"spacegroup": 14
},
{
"id": "mp-1224611",
"created_at": "2022-09-04T14:42:15.147290Z",
"structure_string": "K8 Y4 Ti4 P12 O48\n1.0\n10.306277 0.000000 0.000000\n0.000000 10.306277 0.000000\n0.000000 0.000000 10.306277\nK Y Ti P O\n8 4 4 12 48\ndirect\n0.930620 0.569380 0.430620 K\n0.569380 0.430620 0.930620 K\n0.069380 0.069380 0.069380 K\n0.430620 0.930620 0.569380 K\n0.704480 0.795520 0.204480 K\n0.795520 0.204480 0.704480 K\n0.295520 0.295520 0.295520 K\n0.204480 0.704480 0.795520 K\n0.083343 0.916657 0.416657 Y\n0.583343 0.583343 0.583343 Y\n0.416657 0.083343 0.916657 Y\n0.916657 0.416657 0.083343 Y\n0.855964 0.855964 0.855964 Ti\n0.144036 0.355964 0.644036 Ti\n0.355964 0.644036 0.144036 Ti\n0.644036 0.144036 0.355964 Ti\n0.045105 0.740067 0.115895 P\n0.884105 0.545105 0.759933 P\n0.240067 0.384105 0.954895 P\n0.545105 0.759933 0.884105 P\n0.384105 0.954895 0.240067 P\n0.740067 0.115895 0.045105 P\n0.954895 0.240067 0.384105 P\n0.115895 0.045105 0.740067 P\n0.759933 0.884105 0.545105 P\n0.454895 0.259933 0.615895 P\n0.615895 0.454895 0.259933 P\n0.259933 0.615895 0.454895 P\n0.018196 0.836742 0.225870 O\n0.774130 0.518196 0.663258 O\n0.336742 0.274130 0.981804 O\n0.518196 0.663258 0.774130 O\n0.274130 0.981804 0.336742 O\n0.836742 0.225870 0.018196 O\n0.981804 0.336742 0.274130 O\n0.225870 0.018196 0.836742 O\n0.663258 0.774130 0.518196 O\n0.481804 0.163258 0.725870 O\n0.725870 0.481804 0.163258 O\n0.163258 0.725870 0.481804 O\n0.972174 0.793410 0.993560 O\n0.006440 0.472174 0.706590 O\n0.293410 0.506440 0.027826 O\n0.472174 0.706590 0.006440 O\n0.506440 0.027826 0.293410 O\n0.793410 0.993560 0.972174 O\n0.027826 0.293410 0.506440 O\n0.993560 0.972174 0.793410 O\n0.706590 0.006440 0.472174 O\n0.527826 0.206590 0.493560 O\n0.493560 0.527826 0.206590 O\n0.206590 0.493560 0.527826 O\n0.193583 0.735056 0.084323 O\n0.915677 0.693583 0.764944 O\n0.235056 0.415677 0.806417 O\n0.693583 0.764944 0.915677 O\n0.415677 0.806417 0.235056 O\n0.735056 0.084323 0.193583 O\n0.806417 0.235056 0.415677 O\n0.084323 0.193583 0.735056 O\n0.764944 0.915677 0.693583 O\n0.306417 0.264944 0.584323 O\n0.584323 0.306417 0.264944 O\n0.264944 0.584323 0.306417 O\n0.992378 0.606343 0.152476 O\n0.847524 0.492378 0.893657 O\n0.106343 0.347524 0.007622 O\n0.492378 0.893657 0.847524 O\n0.347524 0.007622 0.106343 O\n0.606343 0.152476 0.992378 O\n0.007622 0.106343 0.347524 O\n0.152476 0.992378 0.606343 O\n0.893657 0.847524 0.492378 O\n0.507622 0.393657 0.652476 O\n0.652476 0.507622 0.393657 O\n0.393657 0.652476 0.507622 O\n",
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"elements": [
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"Y",
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"P",
"O"
],
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"density": 3.0330005550264656,
"density_atomic": 0.0694237645792262,
"volume": 1094.7259985198443,
"volume_molar": 8.674465864102702,
"formula_full": "K8 Y4 Ti4 P12 O48",
"formula_reduced": "K2YTi(PO4)3",
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"energy": -603.78924847,
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"updated_at": "2021-11-28T01:35:39.960000Z",
"spacegroup": 198
},
{
"id": "mp-1042882",
"created_at": "2022-09-04T14:45:12.913120Z",
"structure_string": "Ta6 Zn3 Fe4 O24\n1.0\n7.034187 0.000000 0.000000\n-1.744262 8.084864 0.000000\n-2.376989 -3.538026 9.388780\nTa Zn Fe O\n6 3 4 24\ndirect\n0.778467 0.331427 0.728922 Ta\n0.221533 0.668573 0.271078 Ta\n0.895465 0.909733 0.667855 Ta\n0.407705 0.732198 0.878137 Ta\n0.104535 0.090267 0.332145 Ta\n0.592295 0.267802 0.121863 Ta\n0.000000 0.500000 0.500000 Zn\n0.285219 0.283529 0.798339 Zn\n0.714781 0.716471 0.201661 Zn\n0.379828 0.951950 0.608657 Fe\n0.620172 0.048050 0.391343 Fe\n0.041769 0.204329 0.011925 Fe\n0.958231 0.795671 0.988075 Fe\n0.879753 0.679659 0.581086 O\n0.120247 0.320341 0.418914 O\n0.276227 0.499128 0.758934 O\n0.723773 0.500872 0.241066 O\n0.781510 0.296993 0.539494 O\n0.218490 0.703007 0.460506 O\n0.661837 0.969053 0.575883 O\n0.338163 0.030947 0.424117 O\n0.660241 0.756815 0.012173 O\n0.339759 0.243185 0.987827 O\n0.481949 0.779565 0.270274 O\n0.518051 0.220435 0.729726 O\n0.138274 0.027737 0.645737 O\n0.071823 0.061843 0.138916 O\n0.928177 0.938157 0.861084 O\n0.564218 0.135015 0.238643 O\n0.435782 0.864985 0.761357 O\n0.165862 0.435134 0.166411 O\n0.834138 0.564866 0.833589 O\n0.979465 0.245603 0.822213 O\n0.020535 0.754397 0.177787 O\n0.230810 0.794065 0.976288 O\n0.769190 0.205935 0.023712 O\n0.861726 0.972263 0.354263 O\n",
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"elements": [
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"Fe",
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],
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"volume": 533.944098912684,
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"formula_full": "Ta6 Zn3 Fe4 O24",
"formula_reduced": "Ta6Zn3(FeO6)4",
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"spacegroup": 2
},
{
"id": "mp-1211142",
"created_at": "2022-09-04T14:39:39.315301Z",
"structure_string": "Li15 I3 O18\n1.0\n2.587609 -4.481871 0.000000\n2.587609 4.481871 0.000000\n0.000000 0.000000 14.502308\nLi I O\n15 3 18\ndirect\n0.556186 0.778093 0.000000 Li\n0.221907 0.778093 0.333333 Li\n0.221907 0.443814 0.666667 Li\n0.889100 0.444550 0.500000 Li\n0.555450 0.444550 0.833333 Li\n0.555450 0.110900 0.166667 Li\n0.549766 0.774883 0.500000 Li\n0.225117 0.774883 0.833333 Li\n0.225117 0.450234 0.166667 Li\n0.888889 0.444445 0.000000 Li\n0.555555 0.444445 0.333333 Li\n0.555555 0.111111 0.666667 Li\n0.227696 0.113848 0.500000 Li\n0.886152 0.113848 0.833333 Li\n0.886152 0.772304 0.166667 Li\n0.221848 0.110924 0.000000 I\n0.889076 0.110924 0.333333 I\n0.889076 0.778152 0.666667 I\n0.223412 0.411887 0.922686 O\n0.588113 0.811525 0.256019 O\n0.223412 0.811525 0.077314 O\n0.188475 0.776588 0.589352 O\n0.588113 0.776588 0.743981 O\n0.188475 0.411887 0.410648 O\n0.922357 0.112448 0.074988 O\n0.887552 0.809908 0.408321 O\n0.922357 0.809908 0.925012 O\n0.190092 0.077643 0.741654 O\n0.887552 0.077643 0.591679 O\n0.190092 0.112448 0.258346 O\n0.521941 0.111199 0.923177 O\n0.888801 0.410741 0.256511 O\n0.521941 0.410741 0.076823 O\n0.589259 0.478059 0.589844 O\n0.888801 0.478059 0.743489 O\n0.589259 0.111199 0.410156 O\n",
"nsites": 36,
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"elements": [
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"I",
"O"
],
"chemical_system": "I-Li-O",
"density": 3.8150565674261916,
"density_atomic": 0.1070230627788531,
"volume": 336.3760956307944,
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"formula_full": "Li15 I3 O18",
"formula_reduced": "Li5IO6",
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"energy": -191.08380524,
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"spacegroup": 151
},
{
"id": "mp-1318721",
"created_at": "2022-09-04T14:41:14.517188Z",
"structure_string": "Li20 Mn4 O12 F4\n1.0\n0.011442 -0.005015 4.734284\n-0.016713 9.461794 -0.001430\n-9.474725 -0.004096 -0.010472\nLi Mn O F\n20 4 12 4\ndirect\n0.955248 0.471829 0.223694 Li\n0.955299 0.971870 0.723858 Li\n0.032344 0.718239 0.739976 Li\n0.032410 0.218218 0.239971 Li\n0.543003 0.733460 0.758540 Li\n0.543045 0.233467 0.258564 Li\n0.553875 0.194839 0.993163 Li\n0.553940 0.694891 0.493157 Li\n0.017726 0.699475 0.997963 Li\n0.017750 0.199560 0.498005 Li\n0.516378 0.772006 0.999429 Li\n0.516490 0.272063 0.499462 Li\n0.466562 0.713818 0.241171 Li\n0.466527 0.213795 0.741199 Li\n0.956428 0.735125 0.256640 Li\n0.956440 0.235111 0.756687 Li\n0.980564 0.476999 0.799465 Li\n0.980489 0.977034 0.299621 Li\n0.480840 0.472731 0.724776 Li\n0.480781 0.972734 0.224855 Li\n0.981444 0.476096 0.511768 Mn\n0.518148 0.984811 0.501918 Mn\n0.981091 0.975880 0.011933 Mn\n0.518227 0.484887 0.001712 Mn\n0.812523 0.839862 0.867994 O\n0.812764 0.339867 0.367967 O\n0.742119 0.617692 0.125291 O\n0.742261 0.117626 0.625424 O\n0.756971 0.600238 0.643072 O\n0.756970 0.100228 0.143124 O\n0.279226 0.609288 0.866844 O\n0.279150 0.109187 0.366930 O\n0.687808 0.342467 0.864334 O\n0.687782 0.842472 0.364328 O\n0.222409 0.841043 0.133232 O\n0.222398 0.341075 0.633245 O\n0.278854 0.341148 0.137601 F\n0.278875 0.841155 0.637578 F\n0.217360 0.608923 0.362729 F\n0.217479 0.108787 0.862784 F\n",
"nsites": 40,
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"F"
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"volume": 424.4177236454771,
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"formula_full": "Li20 Mn4 O12 F4",
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"energy": -229.67177122000004,
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},
{
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{
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{
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