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{
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{
"id": "mp-778070",
"created_at": "2022-09-04T14:39:15.959840Z",
"structure_string": "Li4 Mn2 V2 P4 H4 O20\n1.0\n6.956336 0.000000 0.000000\n-3.422622 6.577497 0.000000\n-0.321251 -0.436866 8.033781\nLi Mn V P H O\n4 2 2 4 4 20\ndirect\n0.072818 0.822868 0.675921 Li\n0.428569 0.173313 0.825476 Li\n0.571431 0.826687 0.174524 Li\n0.927182 0.177132 0.324079 Li\n0.500000 0.500000 0.500000 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.500000 0.000000 V\n0.000000 0.000000 0.000000 V\n0.478426 0.766323 0.843855 P\n0.022603 0.232064 0.658473 P\n0.977397 0.767936 0.341527 P\n0.521574 0.233677 0.156145 P\n0.789143 0.660546 0.848019 H\n0.289874 0.669879 0.351801 H\n0.710126 0.330121 0.648199 H\n0.210857 0.339454 0.151981 H\n0.324184 0.656615 0.982202 O\n0.113953 0.120167 0.773709 O\n0.381786 0.875504 0.732753 O\n0.687784 0.927229 0.942597 O\n0.181969 0.925280 0.443696 O\n0.535669 0.618447 0.741325 O\n0.183292 0.342598 0.521029 O\n0.031808 0.618908 0.239284 O\n0.942005 0.724520 0.896048 O\n0.444232 0.737078 0.395091 O\n0.555768 0.262922 0.604909 O\n0.057995 0.275480 0.103952 O\n0.968192 0.381092 0.760716 O\n0.816708 0.657402 0.478971 O\n0.464331 0.381553 0.258675 O\n0.818031 0.074720 0.556304 O\n0.312216 0.072771 0.057403 O\n0.618214 0.124496 0.267247 O\n0.886047 0.879833 0.226291 O\n0.675816 0.343385 0.017798 O\n",
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"formula_full": "Li4 Mn2 V2 P4 H4 O20",
"formula_reduced": "Li2MnVP2(HO5)2",
"formula_anonymous": "ABC2D2E2F10",
"energy": -264.75618768000004,
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"updated_at": "2021-11-28T01:34:35.030000Z",
"spacegroup": 2
},
{
"id": "mp-1094103",
"created_at": "2022-09-04T14:42:21.648493Z",
"structure_string": "Na1 Mg1 Al3 Si8 H4 O24\n1.0\n5.284722 0.000000 0.000000\n-0.002302 9.064390 0.000000\n-0.035583 -0.002091 10.006114\nNa Mg Al Si H O\n1 1 3 8 4 24\ndirect\n0.410190 0.963154 0.502055 Na\n0.501812 0.837186 0.969845 Mg\n0.002036 0.667981 0.971709 Al\n0.500947 0.165391 0.969728 Al\n0.002535 0.338340 0.972382 Al\n0.301538 0.668899 0.698634 Si\n0.797980 0.170972 0.698865 Si\n0.699525 0.669355 0.243573 Si\n0.200554 0.170399 0.241267 Si\n0.700502 0.327911 0.242330 Si\n0.189948 0.824626 0.240932 Si\n0.298030 0.328747 0.699716 Si\n0.812375 0.826262 0.698316 Si\n0.178198 0.014202 0.867940 H\n0.820291 0.014320 0.072444 H\n0.692579 0.500081 0.857307 H\n0.314827 0.500484 0.086507 H\n0.362250 0.016340 0.862097 O\n0.636098 0.015779 0.074494 O\n0.044057 0.253183 0.635970 O\n0.301911 0.314213 0.863782 O\n0.548285 0.757702 0.636061 O\n0.826547 0.809000 0.858342 O\n0.956982 0.254410 0.304709 O\n0.700595 0.313215 0.077688 O\n0.453112 0.758448 0.305301 O\n0.176707 0.809419 0.080547 O\n0.950095 0.744198 0.313084 O\n0.708835 0.683386 0.081929 O\n0.459816 0.237848 0.305434 O\n0.198296 0.191475 0.077991 O\n0.058813 0.751119 0.626362 O\n0.293790 0.682877 0.859448 O\n0.537324 0.238076 0.635136 O\n0.802308 0.191636 0.861771 O\n0.320257 0.498345 0.649641 O\n0.805027 0.999178 0.645256 O\n0.675323 0.497933 0.291002 O\n0.188584 0.998200 0.293249 O\n0.875086 0.499396 0.871175 O\n0.132298 0.499769 0.072146 O\n",
"nsites": 41,
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"elements": [
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"Mg",
"Al",
"Si",
"H",
"O"
],
"chemical_system": "Al-H-Mg-Na-O-Si",
"density": 2.5668849241276,
"density_atomic": 0.08553772212798792,
"volume": 479.32069010035997,
"volume_molar": 7.04033332918221,
"formula_full": "Na1 Mg1 Al3 Si8 H4 O24",
"formula_reduced": "NaMgAl3Si8(HO6)4",
"formula_anonymous": "ABC3D4E8F24",
"energy": -311.2320716,
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"updated_at": "2021-11-28T01:35:43.372000Z",
"spacegroup": 1
},
{
"id": "mp-1204973",
"created_at": "2022-09-04T14:42:27.420154Z",
"structure_string": "Cd6 H12 C4 I12 N4 O4\n1.0\n14.197990 0.000000 0.000000\n0.000000 16.600599 0.000000\n0.000000 0.000000 4.313454\nCd H C I N O\n6 12 4 12 4 4\ndirect\n0.737149 0.111523 0.102426 Cd\n0.262851 0.888477 0.102426 Cd\n0.237149 0.388477 0.602426 Cd\n0.762851 0.611523 0.602426 Cd\n0.500000 0.000000 0.625116 Cd\n0.000000 0.500000 0.125116 Cd\n0.077812 0.054320 0.047821 H\n0.922188 0.945680 0.047821 H\n0.577812 0.445680 0.547821 H\n0.422188 0.554320 0.547821 H\n0.106642 0.157308 0.025009 H\n0.893358 0.842692 0.025009 H\n0.606642 0.342692 0.525009 H\n0.393358 0.657308 0.525009 H\n0.948483 0.195152 0.983930 H\n0.051517 0.804848 0.983930 H\n0.448483 0.304848 0.483930 H\n0.551517 0.695152 0.483930 H\n0.965622 0.130694 0.015157 C\n0.034378 0.869306 0.015157 C\n0.465622 0.369306 0.515157 C\n0.534378 0.630694 0.515157 C\n0.522857 0.125732 0.124868 I\n0.477143 0.874268 0.124868 I\n0.022857 0.374268 0.624868 I\n0.977143 0.625732 0.624868 I\n0.761021 0.231829 0.587889 I\n0.238979 0.768171 0.587889 I\n0.261021 0.268171 0.087889 I\n0.738979 0.731829 0.087889 I\n0.712766 0.981954 0.615094 I\n0.287234 0.018046 0.615094 I\n0.212766 0.518046 0.115094 I\n0.787234 0.481954 0.115094 I\n0.056665 0.113081 0.028333 N\n0.943335 0.886919 0.028333 N\n0.556665 0.386919 0.528333 N\n0.443335 0.613081 0.528333 N\n0.901501 0.078359 0.033314 O\n0.098499 0.921641 0.033314 O\n0.401501 0.421641 0.533314 O\n0.598499 0.578359 0.533314 O\n",
"nsites": 42,
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"elements": [
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"H",
"C",
"I",
"N",
"O"
],
"chemical_system": "C-Cd-H-I-N-O",
"density": 3.883207171652372,
"density_atomic": 0.04131174068440804,
"volume": 1016.6601383575137,
"volume_molar": 14.577310614928624,
"formula_full": "Cd6 H12 C4 I12 N4 O4",
"formula_reduced": "Cd3H6C2I6(NO)2",
"formula_anonymous": "A2B2C2D3E6F6",
"energy": -186.78435068,
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"updated_at": "2021-11-28T01:35:49.156000Z",
"spacegroup": 34
},
{
"id": "mp-720204",
"created_at": "2022-09-04T14:42:27.749625Z",
"structure_string": "Na2 Ca8 Ti8 Nb2 Si10 O50\n1.0\n5.514480 0.000000 0.000000\n-1.458269 5.335553 0.000000\n-0.882093 -1.208332 32.826076\nNa Ca Ti Nb Si O\n2 8 8 2 10 50\ndirect\n0.673221 0.332884 0.253900 Na\n0.270896 0.932554 0.454643 Na\n0.072646 0.727616 0.048747 Ca\n0.870292 0.526783 0.649835 Ca\n0.529603 0.873121 0.146766 Ca\n0.472334 0.127739 0.849893 Ca\n0.132148 0.470672 0.346241 Ca\n0.730540 0.070017 0.548822 Ca\n0.328585 0.672629 0.749570 Ca\n0.929218 0.273918 0.949093 Ca\n0.503181 0.500824 0.998249 Ti\n0.301443 0.302325 0.097323 Ti\n0.896119 0.893479 0.300939 Ti\n0.492366 0.490590 0.503382 Ti\n0.295423 0.293778 0.601441 Ti\n0.097254 0.099070 0.700303 Ti\n0.901603 0.899203 0.799545 Ti\n0.700299 0.702832 0.898924 Ti\n0.103268 0.109671 0.200348 Nb\n0.696634 0.703819 0.402773 Nb\n0.880312 0.520958 0.147045 Si\n0.481201 0.117875 0.348706 Si\n0.080431 0.716263 0.551643 Si\n0.720811 0.080866 0.048558 Si\n0.679300 0.318657 0.750493 Si\n0.323140 0.688046 0.250709 Si\n0.280718 0.920111 0.949523 Si\n0.920043 0.284710 0.452486 Si\n0.517235 0.877653 0.650780 Si\n0.119319 0.479923 0.849852 Si\n0.713976 0.838269 0.017874 O\n0.140868 0.569084 0.121077 O\n0.308534 0.449546 0.218299 O\n0.331051 0.467715 0.048583 O\n0.641303 0.516382 0.115802 O\n0.837250 0.259460 0.172193 O\n0.748347 0.163422 0.325019 O\n0.903942 0.044493 0.420354 O\n0.929392 0.065825 0.249229 O\n0.766846 0.337533 0.021880 O\n0.241784 0.113292 0.317543 O\n0.961374 0.088449 0.080055 O\n0.434901 0.855971 0.374192 O\n0.279686 0.137337 0.147975 O\n0.345011 0.759064 0.527285 O\n0.462349 0.035131 0.075077 O\n0.508769 0.633624 0.620295 O\n0.526413 0.664310 0.451540 O\n0.362938 0.934565 0.221552 O\n0.837874 0.708430 0.520784 O\n0.562595 0.699008 0.281720 O\n0.032191 0.459297 0.578779 O\n0.877429 0.731481 0.349685 O\n0.886194 0.760999 0.178297 O\n0.937107 0.363723 0.723840 O\n0.069173 0.642941 0.277586 O\n0.111836 0.236860 0.819135 O\n0.128462 0.265418 0.651246 O\n0.958540 0.531762 0.423551 O\n0.436591 0.309650 0.719531 O\n0.161035 0.296791 0.483264 O\n0.634552 0.062192 0.777364 O\n0.465151 0.324413 0.551758 O\n0.484300 0.358553 0.380016 O\n0.538338 0.965888 0.922779 O\n0.667485 0.241538 0.479835 O\n0.731113 0.867295 0.850105 O\n0.562147 0.135369 0.624466 O\n0.038528 0.911994 0.918501 O\n0.759285 0.885645 0.682031 O\n0.235592 0.663337 0.976235 O\n0.066620 0.930042 0.750573 O\n0.085087 0.958794 0.582759 O\n0.259738 0.832984 0.677720 O\n0.164883 0.736389 0.823061 O\n0.360742 0.487755 0.881096 O\n0.667812 0.531404 0.949414 O\n0.686234 0.561125 0.781401 O\n0.861572 0.435039 0.876604 O\n0.287475 0.161823 0.980506 O\n",
"nsites": 80,
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"density_atomic": 0.08282987617386153,
"volume": 965.8350790248488,
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"formula_full": "Na2 Ca8 Ti8 Nb2 Si10 O50",
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"energy": -674.39744509,
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},
{
"id": "mp-541101",
"created_at": "2022-09-04T14:39:09.126978Z",
"structure_string": "Ho2 H36 C6 S6 O36 F18\n1.0\n6.853739 -11.871025 0.000000\n6.853739 11.871025 0.000000\n0.000000 0.000000 7.525894\nHo H C S O F\n2 36 6 6 36 18\ndirect\n0.333333 0.666667 0.250000 Ho\n0.666667 0.333333 0.750000 Ho\n0.099184 0.449165 0.355755 H\n0.650019 0.099184 0.855755 H\n0.449165 0.349981 0.855755 H\n0.550835 0.650019 0.355755 H\n0.349981 0.900816 0.355755 H\n0.900816 0.550835 0.855755 H\n0.900816 0.550835 0.644245 H\n0.349981 0.900816 0.144245 H\n0.550835 0.650019 0.144245 H\n0.449165 0.349981 0.644245 H\n0.650019 0.099184 0.644245 H\n0.099184 0.449165 0.144245 H\n0.362591 0.492110 0.448477 H\n0.870480 0.362591 0.948477 H\n0.492110 0.129520 0.948477 H\n0.507890 0.870480 0.448477 H\n0.129520 0.637409 0.448477 H\n0.637409 0.507890 0.948477 H\n0.637409 0.507890 0.551523 H\n0.129520 0.637409 0.051523 H\n0.507890 0.870480 0.051523 H\n0.492110 0.129520 0.551523 H\n0.870480 0.362591 0.551523 H\n0.362591 0.492110 0.051523 H\n0.279778 0.512860 0.567744 H\n0.766918 0.279778 0.067744 H\n0.512860 0.233082 0.067744 H\n0.487140 0.766918 0.567744 H\n0.233082 0.720222 0.567744 H\n0.720222 0.487140 0.067744 H\n0.720222 0.487140 0.432256 H\n0.233082 0.720222 0.932256 H\n0.487140 0.766918 0.932256 H\n0.512860 0.233082 0.432256 H\n0.766918 0.279778 0.432256 H\n0.279778 0.512860 0.932256 H\n0.231616 0.204793 0.250000 C\n0.026823 0.231616 0.750000 C\n0.204793 0.973177 0.750000 C\n0.795207 0.026823 0.250000 C\n0.973177 0.768384 0.250000 C\n0.768384 0.795207 0.750000 C\n0.383590 0.316604 0.250000 S\n0.066986 0.383590 0.750000 S\n0.316604 0.933014 0.750000 S\n0.683396 0.066986 0.250000 S\n0.933014 0.616410 0.250000 S\n0.616410 0.683396 0.750000 S\n0.143571 0.487817 0.250000 O\n0.655754 0.143571 0.750000 O\n0.487817 0.344246 0.750000 O\n0.512183 0.655754 0.250000 O\n0.344246 0.856429 0.250000 O\n0.856429 0.512183 0.750000 O\n0.337220 0.546522 0.473226 O\n0.790698 0.337220 0.973226 O\n0.546522 0.209302 0.973226 O\n0.453478 0.790698 0.473226 O\n0.209302 0.662780 0.473226 O\n0.662780 0.453478 0.973226 O\n0.662780 0.453478 0.526774 O\n0.209302 0.662780 0.026774 O\n0.453478 0.790698 0.026774 O\n0.546522 0.209302 0.526774 O\n0.790698 0.337220 0.526774 O\n0.337220 0.546522 0.026774 O\n0.443692 0.252991 0.250000 O\n0.190701 0.443692 0.750000 O\n0.252991 0.809299 0.750000 O\n0.747009 0.190701 0.250000 O\n0.809299 0.556308 0.250000 O\n0.556308 0.747009 0.750000 O\n0.397415 0.379350 0.414410 O\n0.018065 0.397415 0.914410 O\n0.379350 0.981935 0.914410 O\n0.620650 0.018065 0.414410 O\n0.981935 0.602585 0.414410 O\n0.602585 0.620650 0.914410 O\n0.602585 0.620650 0.585590 O\n0.981935 0.602585 0.085590 O\n0.620650 0.018065 0.085590 O\n0.379350 0.981935 0.585590 O\n0.018065 0.397415 0.585590 O\n0.397415 0.379350 0.085590 O\n0.166634 0.253401 0.250000 F\n0.913232 0.166634 0.750000 F\n0.253401 0.086768 0.750000 F\n0.746599 0.913232 0.250000 F\n0.086768 0.833366 0.250000 F\n0.833366 0.746599 0.750000 F\n0.207601 0.139305 0.395866 F\n0.068297 0.207601 0.895866 F\n0.139305 0.931703 0.895866 F\n0.860695 0.068297 0.395866 F\n0.931703 0.792399 0.395866 F\n0.792399 0.860695 0.895866 F\n0.792399 0.860695 0.604134 F\n0.931703 0.792399 0.104134 F\n0.860695 0.068297 0.104134 F\n0.139305 0.931703 0.604134 F\n0.068297 0.207601 0.604134 F\n0.207601 0.139305 0.104134 F\n",
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"formula_full": "Ho2 H36 C6 S6 O36 F18",
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"updated_at": "2021-11-28T01:34:27.237000Z",
"spacegroup": 176
},
{
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{
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{
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{
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"structure_string": "Li1 La2 Co2 Sb2 Pb2 O12\n1.0\n5.768062 -0.027403 0.068071\n-0.041027 6.129359 -0.039055\n0.102673 -0.061592 8.092711\nLi La Co Sb Pb O\n1 2 2 2 2 12\ndirect\n0.935538 0.661336 0.427216 Li\n0.516538 0.441599 0.750366 La\n0.007033 0.095121 0.232264 La\n0.036387 0.350840 0.583874 Co\n0.501084 0.981220 0.992756 Co\n0.994153 0.526592 0.995251 Sb\n0.487927 0.996962 0.487567 Sb\n0.480169 0.545425 0.252792 Pb\n0.999728 0.963986 0.756411 Pb\n0.598306 0.983683 0.241509 O\n0.109101 0.549272 0.758003 O\n0.422196 0.042716 0.739264 O\n0.912769 0.491821 0.232298 O\n0.190474 0.849112 0.431440 O\n0.703439 0.696259 0.941637 O\n0.760130 0.204836 0.515197 O\n0.265506 0.321496 0.028743 O\n0.305857 0.273516 0.445350 O\n0.794743 0.251350 0.945925 O\n0.642810 0.716160 0.533267 O\n0.169446 0.817115 0.033868 O\n",
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{
"id": "mp-1173142",
"created_at": "2022-09-04T14:42:41.794435Z",
"structure_string": "Sr2 Yb2 Al4 Si4 N10 O4\n1.0\n6.048015 0.007541 -0.014269\n-3.017776 5.359178 0.045012\n-0.021840 0.040720 10.039617\nSr Yb Al Si N O\n2 2 4 4 10 4\ndirect\n0.342715 0.665351 0.230431 Sr\n0.678426 0.358197 0.755722 Sr\n0.328656 0.659388 0.873191 Yb\n0.659506 0.330135 0.374432 Yb\n0.167021 0.835590 0.558197 Al\n0.169400 0.338676 0.558709 Al\n0.674266 0.833358 0.559556 Al\n0.833495 0.663427 0.063468 Al\n0.007464 0.011236 0.800657 Si\n0.999722 0.000003 0.297066 Si\n0.339595 0.162771 0.061347 Si\n0.830059 0.174837 0.060321 Si\n0.124690 0.825611 0.741320 N\n0.007907 0.010743 0.475530 N\n0.148784 0.304024 0.739729 N\n0.299516 0.145957 0.230707 N\n0.705204 0.815096 0.743546 N\n0.811384 0.701625 0.243350 N\n0.517922 0.032705 0.004955 N\n0.994613 0.485996 0.026989 N\n0.828395 0.133320 0.232239 N\n0.009472 0.015443 0.986438 N\n0.031081 0.522282 0.498572 O\n0.497759 0.988377 0.519549 O\n0.493336 0.517122 0.506145 O\n0.499613 0.468727 0.011955 O\n",
"nsites": 26,
"nelements": 6,
"elements": [
"Sr",
"Yb",
"Al",
"Si",
"N",
"O"
],
"chemical_system": "Al-N-O-Si-Sr-Yb",
"density": 4.822391558851635,
"density_atomic": 0.07984634282467283,
"volume": 325.62543355418273,
"volume_molar": 7.5421622919204445,
"formula_full": "Sr2 Yb2 Al4 Si4 N10 O4",
"formula_reduced": "SrYbAl2Si2N5O2",
"formula_anonymous": "ABC2D2E2F5",
"energy": -194.98708259,
"energy_per_atom": -7.499503176538462,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -188.62908259,
"band_gap": 0.2273999999999993,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9997036,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:57.267000Z",
"spacegroup": 1
},
{
"id": "mp-556333",
"created_at": "2022-09-04T14:39:41.372689Z",
"structure_string": "K4 Zn2 Cu6 P6 O24 F2\n1.0\n14.605459 0.000000 0.000000\n0.000000 4.973390 0.000000\n0.000000 0.101892 8.045347\nK Zn Cu P O F\n4 2 6 6 24 2\ndirect\n0.250000 0.451973 0.362266 K\n0.500000 0.500000 0.000000 K\n0.750000 0.548027 0.637734 K\n0.000000 0.500000 0.000000 K\n0.750000 0.026882 0.953587 Zn\n0.250000 0.973118 0.046413 Zn\n0.636266 0.067234 0.356210 Cu\n0.863734 0.067234 0.356210 Cu\n0.136266 0.932766 0.643790 Cu\n0.363734 0.932766 0.643790 Cu\n0.000000 0.500000 0.500000 Cu\n0.500000 0.500000 0.500000 Cu\n0.066675 0.997520 0.295596 P\n0.750000 0.518679 0.177394 P\n0.933325 0.002480 0.704404 P\n0.250000 0.481321 0.822606 P\n0.566675 0.002480 0.704404 P\n0.433325 0.997520 0.295596 P\n0.337928 0.568987 0.727573 O\n0.662072 0.431013 0.272427 O\n0.528362 0.059389 0.218308 O\n0.750000 0.411858 0.996588 O\n0.860031 0.917549 0.830926 O\n0.579251 0.831536 0.539846 O\n0.250000 0.588142 0.003412 O\n0.471638 0.940611 0.781692 O\n0.923257 0.306184 0.658682 O\n0.250000 0.166420 0.830363 O\n0.360031 0.082451 0.169074 O\n0.162072 0.568987 0.727573 O\n0.420749 0.168464 0.460154 O\n0.576743 0.306184 0.658682 O\n0.028362 0.940611 0.781692 O\n0.423257 0.693816 0.341318 O\n0.920749 0.831536 0.539846 O\n0.639969 0.917549 0.830926 O\n0.971638 0.059389 0.218308 O\n0.750000 0.833580 0.169637 O\n0.079251 0.168464 0.460154 O\n0.837928 0.431013 0.272427 O\n0.076743 0.693816 0.341318 O\n0.139969 0.082451 0.169074 O\n0.750000 0.055194 0.487900 F\n0.250000 0.944806 0.512100 F\n",
"nsites": 44,
"nelements": 6,
"elements": [
"K",
"Zn",
"Cu",
"P",
"O",
"F"
],
"chemical_system": "Cu-F-K-O-P-Zn",
"density": 3.626548615983391,
"density_atomic": 0.07529049797423983,
"volume": 584.4030944655768,
"volume_molar": 7.998540216934729,
"formula_full": "K4 Zn2 Cu6 P6 O24 F2",
"formula_reduced": "K2ZnCu3P3O12F",
"formula_anonymous": "ABC2D3E3F12",
"energy": -283.17834661,
"energy_per_atom": -6.435871513863637,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -265.76634661,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0031225,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:32.500000Z",
"spacegroup": 11
}
]
}