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{
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"results": [
{
"id": "mp-1187154",
"created_at": "2022-09-04T14:47:00.469436Z",
"structure_string": "Sr1 In3\n1.0\n4.874404 0.000000 0.000000\n0.000000 4.874404 0.000000\n0.000000 0.000000 4.874404\nSr In\n1 3\ndirect\n0.000000 0.000000 0.000000 Sr\n0.000000 0.500000 0.500000 In\n0.500000 0.000000 0.500000 In\n0.500000 0.500000 0.000000 In\n",
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"volume": 115.8149341323223,
"volume_molar": 17.436345886374337,
"formula_full": "Sr1 In3",
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{
"id": "mp-1304342",
"created_at": "2022-09-04T14:47:00.473447Z",
"structure_string": "Li8 Ti4 Fe4 O16\n1.0\n6.038037 -0.031851 -0.104098\n0.073086 -0.044560 8.485441\n0.015101 -6.039401 0.022444\nLi Ti Fe O\n8 4 4 16\ndirect\n0.507199 0.497384 0.997103 Li\n0.006136 0.994871 0.500415 Li\n0.254286 0.750209 0.250852 Li\n0.751620 0.247583 0.751430 Li\n0.257470 0.746858 0.755674 Li\n0.757131 0.246877 0.256934 Li\n0.010539 0.499321 0.003676 Li\n0.509150 0.999325 0.503749 Li\n0.004875 0.998942 0.004341 Ti\n0.499392 0.498386 0.494354 Ti\n0.757267 0.747552 0.251294 Ti\n0.247971 0.248160 0.746300 Ti\n0.256590 0.246423 0.247594 Fe\n0.000685 0.500365 0.503677 Fe\n0.752441 0.749372 0.750266 Fe\n0.503731 0.997383 0.999088 Fe\n0.521044 0.753725 0.022451 O\n0.029157 0.249045 0.511889 O\n0.266002 0.498050 0.275429 O\n0.775979 0.992938 0.767503 O\n0.737459 0.504185 0.726457 O\n0.229626 0.996944 0.229016 O\n0.479138 0.242668 0.985055 O\n0.982203 0.749309 0.476408 O\n0.734660 0.508832 0.257727 O\n0.238666 0.012566 0.758416 O\n0.010950 0.237762 0.980926 O\n0.511791 0.734149 0.485003 O\n0.994239 0.759737 0.015440 O\n0.496046 0.260434 0.517621 O\n0.270702 0.485941 0.742699 O\n0.768902 0.986979 0.240960 O\n",
"nsites": 32,
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"elements": [
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"density_atomic": 0.10340360155019762,
"volume": 309.4669771677681,
"volume_molar": 5.823917803362518,
"formula_full": "Li8 Ti4 Fe4 O16",
"formula_reduced": "Li2TiFeO4",
"formula_anonymous": "ABC2D4",
"energy": -241.82908629,
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"updated_at": "2021-11-28T01:37:53.986000Z",
"spacegroup": 5
},
{
"id": "mp-1020623",
"created_at": "2022-09-04T14:47:00.494436Z",
"structure_string": "Zn2 Si2 O6\n1.0\n4.871641 -2.403615 0.000000\n4.871641 2.403615 0.000000\n3.685724 0.000000 3.990701\nZn Si O\n2 2 6\ndirect\n0.369481 0.369481 0.369481 Zn\n0.630519 0.630519 0.630519 Zn\n0.160875 0.160875 0.160875 Si\n0.839125 0.839125 0.839125 Si\n0.437356 0.802487 0.046046 O\n0.802487 0.046046 0.437356 O\n0.046046 0.437356 0.802487 O\n0.562644 0.197513 0.953954 O\n0.197513 0.953954 0.562644 O\n0.953954 0.562644 0.197513 O\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Zn",
"Si",
"O"
],
"chemical_system": "O-Si-Zn",
"density": 5.027982519556377,
"density_atomic": 0.10699922498493494,
"volume": 93.45862085830957,
"volume_molar": 5.628209700442122,
"formula_full": "Zn2 Si2 O6",
"formula_reduced": "ZnSiO3",
"formula_anonymous": "ABC3",
"energy": -68.50865412,
"energy_per_atom": -6.850865412,
"energy_above_hull": null,
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"energy_uncorrected": -64.38665412,
"band_gap": 3.5938,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:49.642000Z",
"spacegroup": 148
},
{
"id": "mp-697842",
"created_at": "2022-09-04T14:47:00.466940Z",
"structure_string": "Mn10 Fe20 O40\n1.0\n5.336566 0.001266 3.057717\n1.795270 4.981123 3.030539\n0.101027 -0.072935 30.395750\nMn Fe O\n10 20 40\ndirect\n0.125585 0.128470 0.024810 Mn\n0.002381 0.500143 0.099514 Mn\n0.128669 0.127284 0.224312 Mn\n0.128352 0.122436 0.425415 Mn\n0.000682 0.497553 0.500560 Mn\n0.120620 0.124349 0.627158 Mn\n0.002588 0.501439 0.299683 Mn\n0.122237 0.127152 0.825253 Mn\n0.998346 0.502359 0.700177 Mn\n0.878815 0.874438 0.973800 Mn\n0.502299 0.001466 0.099341 Fe\n0.500029 0.503541 0.999434 Fe\n0.500882 0.499626 0.099371 Fe\n0.497122 0.005267 0.299203 Fe\n0.501837 0.498678 0.199326 Fe\n0.498962 0.500552 0.298789 Fe\n0.877569 0.875318 0.175025 Fe\n0.498899 0.001195 0.500524 Fe\n0.497350 0.496890 0.401208 Fe\n0.499029 0.495707 0.500690 Fe\n0.869269 0.876801 0.374784 Fe\n0.499789 0.502585 0.600433 Fe\n0.497639 0.501215 0.699990 Fe\n0.875273 0.872543 0.575482 Fe\n0.500283 0.497084 0.800101 Fe\n0.497277 0.001283 0.700337 Fe\n0.500532 0.499565 0.900134 Fe\n0.867712 0.878192 0.775951 Fe\n0.499613 0.999521 0.900443 Fe\n0.998937 0.500570 0.899937 Fe\n0.261870 0.274764 0.051888 O\n0.261241 0.266580 0.141381 O\n0.284367 0.716530 0.048981 O\n0.709425 0.263920 0.050694 O\n0.272175 0.257958 0.251759 O\n0.284930 0.741584 0.147492 O\n0.739976 0.733968 0.057842 O\n0.270882 0.258719 0.342899 O\n0.283726 0.716213 0.250103 O\n0.721357 0.278181 0.149442 O\n0.713438 0.256911 0.252762 O\n0.748386 0.730309 0.146208 O\n0.260007 0.266007 0.453507 O\n0.265140 0.744143 0.349978 O\n0.724502 0.739574 0.258759 O\n0.722862 0.264749 0.351439 O\n0.282337 0.250850 0.544030 O\n0.262466 0.707389 0.453224 O\n0.711945 0.261725 0.451769 O\n0.729823 0.746040 0.350793 O\n0.288076 0.740968 0.546758 O\n0.259182 0.268648 0.653040 O\n0.727483 0.754564 0.451771 O\n0.737587 0.289327 0.546891 O\n0.280288 0.717730 0.650489 O\n0.261869 0.262689 0.742642 O\n0.713162 0.258923 0.652286 O\n0.743941 0.737049 0.545810 O\n0.284737 0.739706 0.748406 O\n0.263827 0.260190 0.853281 O\n0.723270 0.278277 0.749156 O\n0.736480 0.741398 0.656751 O\n0.267773 0.268540 0.941795 O\n0.266836 0.707032 0.854204 O\n0.708308 0.263215 0.853704 O\n0.741548 0.732124 0.747569 O\n0.295744 0.732677 0.947230 O\n0.728108 0.295090 0.947254 O\n0.738963 0.728505 0.856955 O\n0.733389 0.734011 0.947871 O\n",
"nsites": 70,
"nelements": 3,
"elements": [
"Mn",
"Fe",
"O"
],
"chemical_system": "Fe-Mn-O",
"density": 4.744605340153001,
"density_atomic": 0.08672442673600418,
"volume": 807.1543697035366,
"volume_molar": 6.943996042005396,
"formula_full": "Mn10 Fe20 O40",
"formula_reduced": "Mn(FeO2)2",
"formula_anonymous": "AB2C4",
"energy": -581.53409394,
"energy_per_atom": -8.307629913428572,
"energy_above_hull": null,
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"energy_uncorrected": -492.25409394,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:37:46.703000Z",
"spacegroup": 1
},
{
"id": "mp-1175570",
"created_at": "2022-09-04T14:47:00.474346Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.104500 0.000000 0.000000\n0.754088 5.053935 0.000000\n0.974701 1.836440 11.255912\nLi Mn Co O\n9 2 5 16\ndirect\n0.752471 0.312091 0.692110 Li\n0.747368 0.563988 0.435707 Li\n0.252632 0.436012 0.564293 Li\n0.247529 0.687909 0.307890 Li\n0.755767 0.808317 0.182732 Li\n0.757903 0.058951 0.939205 Li\n0.244233 0.191683 0.817268 Li\n0.242097 0.941049 0.060795 Li\n0.000000 0.500000 0.000000 Li\n0.000719 0.749117 0.754470 Mn\n0.999281 0.250883 0.245530 Mn\n0.000000 0.000000 0.500000 Co\n0.499597 0.120416 0.374146 Co\n0.507170 0.385598 0.119597 Co\n0.492830 0.614402 0.880403 Co\n0.500403 0.879584 0.625854 Co\n0.877086 0.436679 0.835445 O\n0.880784 0.680803 0.599256 O\n0.357985 0.561999 0.717260 O\n0.375949 0.800231 0.467693 O\n0.871175 0.928802 0.345379 O\n0.872599 0.163050 0.108474 O\n0.397445 0.295830 0.965012 O\n0.351857 0.059668 0.219830 O\n0.624051 0.199769 0.532307 O\n0.642015 0.438001 0.282740 O\n0.119216 0.319197 0.400744 O\n0.122914 0.563321 0.164555 O\n0.602555 0.704170 0.034988 O\n0.648143 0.940332 0.780170 O\n0.128825 0.071198 0.654621 O\n0.127401 0.836950 0.891526 O\n",
"nsites": 32,
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"elements": [
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"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.1345164623086585,
"density_atomic": 0.11020122674485332,
"volume": 290.37789274423375,
"volume_molar": 5.46467669905612,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -208.93958365,
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"updated_at": "2021-11-28T01:37:47.222000Z",
"spacegroup": 2
},
{
"id": "mp-532695",
"created_at": "2022-09-04T14:47:00.480222Z",
"structure_string": "Na12 Zr8 Si8 P4 O48\n1.0\n8.006001 -0.015876 4.437221\n5.519398 15.046782 8.871240\n-0.066093 -0.047275 9.316186\nNa Zr Si P O\n12 8 8 4 48\ndirect\n0.052114 0.156555 0.921728 Na\n0.341121 0.019726 0.440390 Na\n0.607134 0.193013 0.258194 Na\n0.394548 0.303855 0.748338 Na\n0.310446 0.526753 0.415343 Na\n0.053402 0.655789 0.918565 Na\n0.944387 0.346440 0.083245 Na\n0.690817 0.473396 0.581301 Na\n0.608725 0.696064 0.250049 Na\n0.393422 0.800725 0.757969 Na\n0.942599 0.849644 0.090773 Na\n0.729231 0.960571 0.637121 Na\n0.153597 0.322806 0.556066 Zr\n0.644583 0.077507 0.057714 Zr\n0.356758 0.423309 0.941967 Zr\n0.850986 0.177295 0.441569 Zr\n0.158399 0.821995 0.554579 Zr\n0.647808 0.576045 0.056018 Zr\n0.354455 0.923687 0.945063 Zr\n0.847595 0.677544 0.442912 Zr\n0.248617 0.235962 0.235446 Si\n0.471501 0.123866 0.738575 Si\n0.530207 0.375871 0.262503 Si\n0.249560 0.734763 0.237158 Si\n0.753405 0.264514 0.762972 Si\n0.472140 0.623754 0.736701 Si\n0.530713 0.876211 0.264352 Si\n0.754147 0.764557 0.762470 Si\n0.044130 0.478761 0.748860 P\n0.956815 0.020788 0.250338 P\n0.043200 0.979639 0.747181 P\n0.959005 0.521253 0.249236 P\n0.109164 0.002994 0.084436 O\n0.015330 0.055428 0.579514 O\n0.068425 0.217612 0.291113 O\n0.262241 0.316736 0.051040 O\n0.110103 0.502452 0.084237 O\n0.422805 0.144320 0.224366 O\n0.246076 0.263741 0.380642 O\n0.061900 0.389405 0.750678 O\n0.291222 0.211472 0.718996 O\n0.005560 0.554508 0.584574 O\n0.430812 0.034242 0.798050 O\n0.475107 0.377609 0.116756 O\n0.071001 0.714077 0.296727 O\n0.780398 0.029653 0.248512 O\n0.366041 0.371733 0.445331 O\n0.639847 0.126495 0.559275 O\n0.223113 0.469665 0.746779 O\n0.521849 0.123970 0.885623 O\n0.257909 0.816919 0.055182 O\n0.575004 0.464248 0.203420 O\n0.710098 0.287466 0.279626 O\n0.424919 0.644258 0.220169 O\n0.936760 0.110264 0.250260 O\n0.250463 0.761450 0.381966 O\n0.756749 0.236188 0.618311 O\n0.053001 0.892234 0.747749 O\n0.578644 0.355838 0.775981 O\n0.889948 0.000309 0.909659 O\n0.289776 0.711489 0.723036 O\n0.430072 0.535061 0.794257 O\n0.740999 0.183734 0.947358 O\n0.472623 0.878029 0.120527 O\n0.779726 0.530733 0.250834 O\n0.369865 0.869689 0.449803 O\n0.634481 0.629504 0.552734 O\n0.222939 0.965774 0.752104 O\n0.931397 0.285479 0.705339 O\n0.527825 0.622977 0.881128 O\n0.576268 0.964015 0.205820 O\n0.995696 0.445607 0.414369 O\n0.712550 0.788111 0.277275 O\n0.940982 0.610489 0.248156 O\n0.754588 0.737756 0.617364 O\n0.578400 0.854582 0.783010 O\n0.893102 0.497426 0.914122 O\n0.746233 0.682123 0.944566 O\n0.930308 0.787621 0.703473 O\n0.998123 0.944555 0.413160 O\n",
"nsites": 80,
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"elements": [
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"P",
"O"
],
"chemical_system": "Na-O-P-Si-Zr",
"density": 3.119414151090245,
"density_atomic": 0.0708147344637829,
"volume": 1129.708394810331,
"volume_molar": 8.504078714126834,
"formula_full": "Na12 Zr8 Si8 P4 O48",
"formula_reduced": "Na3Zr2Si2PO12",
"formula_anonymous": "AB2C2D3E12",
"energy": -638.70292736,
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"spacegroup": 1
},
{
"id": "mp-1302768",
"created_at": "2022-09-04T14:47:00.503828Z",
"structure_string": "Li4 Cr2 Co6 O16\n1.0\n-0.053696 3.361680 -4.735283\n-8.788845 -1.691092 -4.842455\n-2.898590 5.030049 -0.041533\nLi Cr Co O\n4 2 6 16\ndirect\n0.564107 0.318404 0.562704 Li\n0.064023 0.818107 0.052743 Li\n0.935967 0.181903 0.947257 Li\n0.435882 0.681607 0.437296 Li\n0.253729 0.249855 0.252704 Cr\n0.746324 0.750129 0.747286 Cr\n0.499994 0.500003 0.000000 Co\n0.999999 0.500000 0.000004 Co\n0.499997 0.999999 0.000000 Co\n0.999994 0.000000 0.500000 Co\n0.499998 0.999998 0.500006 Co\n0.999997 0.499998 0.499998 Co\n0.849608 0.390240 0.859121 O\n0.368009 0.896887 0.369319 O\n0.631979 0.103119 0.630686 O\n0.150380 0.609765 0.140883 O\n0.353863 0.388848 0.355854 O\n0.856698 0.884543 0.846986 O\n0.904244 0.391950 0.358432 O\n0.401562 0.892161 0.849985 O\n0.357716 0.388367 0.908072 O\n0.845615 0.885150 0.396700 O\n0.154386 0.114852 0.603301 O\n0.642277 0.611633 0.091934 O\n0.598453 0.107832 0.150011 O\n0.095767 0.608044 0.641563 O\n0.143297 0.115456 0.153013 O\n0.646134 0.611151 0.644142 O\n",
"nsites": 28,
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"elements": [
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],
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"volume": 277.1969670897551,
"volume_molar": 5.9618541216414025,
"formula_full": "Li4 Cr2 Co6 O16",
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"updated_at": "2021-11-28T01:37:49.152000Z",
"spacegroup": 12
},
{
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}