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{
"id": "mp-776448",
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"structure_string": "Ba2 Nb6 N2 O14\n1.0\n1.944366 10.617642 0.000000\n-1.944366 10.617642 0.000000\n0.000000 0.079598 9.128775\nBa Nb N O\n2 6 2 14\ndirect\n0.008924 0.008924 0.249517 Ba\n0.979186 0.979186 0.756293 Ba\n0.367965 0.367965 0.051255 Nb\n0.759057 0.759057 0.243498 Nb\n0.365331 0.365331 0.443476 Nb\n0.631739 0.631739 0.553722 Nb\n0.241363 0.241363 0.755562 Nb\n0.630612 0.630612 0.936898 Nb\n0.296138 0.296138 0.903205 N\n0.437077 0.437077 0.935268 N\n0.566011 0.566011 0.068695 O\n0.843940 0.843940 0.104565 O\n0.701521 0.701521 0.092184 O\n0.282149 0.282149 0.257601 O\n0.417581 0.417581 0.258769 O\n0.701848 0.701848 0.403748 O\n0.844769 0.844769 0.407143 O\n0.563752 0.563752 0.432375 O\n0.432825 0.432825 0.567265 O\n0.147169 0.147169 0.582338 O\n0.294459 0.294459 0.586706 O\n0.707827 0.707827 0.747250 O\n0.580665 0.580665 0.750913 O\n0.150722 0.150722 0.907387 O\n",
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{
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"structure_string": "Fe16 P8 O36\n1.0\n11.425077 0.000000 0.000000\n0.000000 6.666238 0.000000\n0.000000 2.358939 9.228971\nFe P O\n16 8 36\ndirect\n0.134081 0.530249 0.682214 Fe\n0.594599 0.954766 0.882648 Fe\n0.118869 0.771306 0.251643 Fe\n0.896445 0.819461 0.034796 Fe\n0.094599 0.045234 0.617352 Fe\n0.365919 0.530249 0.182214 Fe\n0.603555 0.819461 0.534796 Fe\n0.865919 0.469751 0.317786 Fe\n0.396445 0.180539 0.465204 Fe\n0.103555 0.180539 0.965204 Fe\n0.405401 0.045234 0.117352 Fe\n0.618869 0.228694 0.248357 Fe\n0.905401 0.954766 0.382648 Fe\n0.881131 0.228694 0.748357 Fe\n0.381131 0.771306 0.751643 Fe\n0.634081 0.469751 0.817786 Fe\n0.869895 0.759736 0.684776 P\n0.328942 0.703268 0.425629 P\n0.130105 0.240264 0.315224 P\n0.369895 0.240264 0.815224 P\n0.171058 0.703268 0.925629 P\n0.630105 0.759736 0.184776 P\n0.828942 0.296732 0.074371 P\n0.671058 0.296732 0.574371 P\n0.392749 0.504576 0.418197 O\n0.330817 0.461487 0.742582 O\n0.595206 0.164033 0.493150 O\n0.785900 0.862335 0.557117 O\n0.619303 0.891441 0.297772 O\n0.404794 0.835967 0.506850 O\n0.558955 0.751980 0.767445 O\n0.192745 0.821951 0.761626 O\n0.285900 0.137665 0.942883 O\n0.492095 0.230464 0.895864 O\n0.119303 0.108559 0.202228 O\n0.830817 0.538513 0.757418 O\n0.507905 0.769536 0.104136 O\n0.058955 0.248020 0.732555 O\n0.941045 0.751980 0.267445 O\n0.797673 0.327784 0.515717 O\n0.692745 0.178049 0.738374 O\n0.007905 0.230464 0.395864 O\n0.607251 0.495424 0.581803 O\n0.807255 0.178049 0.238374 O\n0.992095 0.769536 0.604136 O\n0.169183 0.461487 0.242582 O\n0.714100 0.862335 0.057117 O\n0.107251 0.504576 0.918197 O\n0.880697 0.891441 0.797772 O\n0.307255 0.821951 0.261626 O\n0.095206 0.835967 0.006850 O\n0.441045 0.248020 0.232555 O\n0.380697 0.108559 0.702228 O\n0.892749 0.495424 0.081803 O\n0.214100 0.137665 0.442883 O\n0.202327 0.672216 0.484283 O\n0.702327 0.327784 0.015717 O\n0.904794 0.164033 0.993150 O\n0.669183 0.538513 0.257418 O\n0.297673 0.672216 0.984283 O\n",
"nsites": 60,
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],
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"volume": 702.8994960278676,
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"formula_full": "Fe16 P8 O36",
"formula_reduced": "Fe4P2O9",
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"energy": -487.43490216,
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},
{
"id": "mp-755858",
"created_at": "2022-09-04T14:39:49.520278Z",
"structure_string": "Li5 Fe2 Co3 O10\n1.0\n5.157024 0.000000 0.000000\n-0.813765 5.101439 0.000000\n-2.462841 -2.289164 7.018577\nLi Fe Co O\n5 2 3 10\ndirect\n0.080163 0.791097 0.587466 Li\n0.703794 0.601387 0.211847 Li\n0.500000 0.500000 0.500000 Li\n0.296206 0.398613 0.788153 Li\n0.919837 0.208903 0.412534 Li\n0.307502 0.901189 0.308364 Fe\n0.692498 0.098811 0.691636 Fe\n0.500000 0.000000 0.000000 Co\n0.100840 0.307279 0.109583 Co\n0.899160 0.692721 0.890417 Co\n0.907745 0.947331 0.139960 O\n0.287914 0.657628 0.049638 O\n0.686187 0.856984 0.452091 O\n0.514294 0.773724 0.769825 O\n0.102688 0.541650 0.332917 O\n0.897312 0.458350 0.667083 O\n0.485706 0.226276 0.230175 O\n0.313813 0.143016 0.547909 O\n0.712086 0.342372 0.950362 O\n0.092255 0.052669 0.860040 O\n",
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"density_atomic": 0.10831511777170286,
"volume": 184.64643173960494,
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"formula_full": "Li5 Fe2 Co3 O10",
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"updated_at": "2021-11-28T01:34:42.954000Z",
"spacegroup": 2
},
{
"id": "mp-1027144",
"created_at": "2022-09-04T14:39:49.522935Z",
"structure_string": "Te2 Mo3 W1 Se2 S4\n1.0\n1.654086 -2.864960 0.000000\n1.654086 2.864960 0.000000\n0.000000 0.000000 37.598445\nTe Mo W Se S\n2 3 1 2 4\ndirect\n0.333333 0.666667 0.708395 Te\n0.333333 0.666667 0.606696 Te\n0.333333 0.666667 0.093907 Mo\n0.333333 0.666667 0.469661 Mo\n0.666667 0.333333 0.657580 Mo\n0.666667 0.333333 0.281800 W\n0.333333 0.666667 0.326731 Se\n0.333333 0.666667 0.236858 Se\n0.666667 0.333333 0.053282 S\n0.666667 0.333333 0.429029 S\n0.666667 0.333333 0.134542 S\n0.666667 0.333333 0.510266 S\n",
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"elements": [
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],
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"volume": 356.34980708870734,
"volume_molar": 17.88323915072535,
"formula_full": "Te2 Mo3 W1 Se2 S4",
"formula_reduced": "Te2Mo3W(SeS2)2",
"formula_anonymous": "AB2C2D3E4",
"energy": -86.18737535999999,
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"updated_at": "2021-11-28T01:34:28.816000Z",
"spacegroup": 156
},
{
"id": "mp-1182620",
"created_at": "2022-09-04T14:39:49.537170Z",
"structure_string": "Ca4 Cd2 Br12 O24\n1.0\n4.708524 7.340711 0.000000\n-4.708524 7.340711 0.000000\n0.000000 7.195802 14.909136\nCa Cd Br O\n4 2 12 24\ndirect\n0.655364 0.614735 0.482190 Ca\n0.385265 0.344636 0.017810 Ca\n0.344636 0.385265 0.517810 Ca\n0.614735 0.655364 0.982190 Ca\n0.000000 0.000000 0.500000 Cd\n0.000000 0.000000 0.000000 Cd\n0.267094 0.761089 0.627097 Br\n0.238911 0.732906 0.872903 Br\n0.732906 0.238911 0.372903 Br\n0.761089 0.267094 0.127097 Br\n0.091480 0.381167 0.364687 Br\n0.618833 0.908520 0.135313 Br\n0.908520 0.618833 0.635313 Br\n0.381167 0.091480 0.864687 Br\n0.734577 0.210397 0.620212 Br\n0.789603 0.265423 0.879788 Br\n0.265423 0.789603 0.379788 Br\n0.210397 0.734577 0.120212 Br\n0.895430 0.550494 0.368745 O\n0.449506 0.104570 0.131255 O\n0.104570 0.449506 0.631255 O\n0.550494 0.895430 0.868745 O\n0.564213 0.928997 0.392326 O\n0.071003 0.435787 0.107674 O\n0.435787 0.071003 0.607674 O\n0.928997 0.564213 0.892326 O\n0.516512 0.914194 0.633545 O\n0.085806 0.483488 0.866455 O\n0.483488 0.085806 0.366455 O\n0.914194 0.516512 0.133545 O\n0.560417 0.383576 0.571867 O\n0.616424 0.439583 0.928133 O\n0.439583 0.616424 0.428133 O\n0.383576 0.560417 0.071867 O\n0.859028 0.011974 0.415369 O\n0.988026 0.140972 0.084631 O\n0.140972 0.988026 0.584631 O\n0.011974 0.859028 0.915369 O\n0.789751 0.605262 0.576625 O\n0.394738 0.210249 0.923375 O\n0.210249 0.394738 0.423375 O\n0.605262 0.789751 0.076625 O\n",
"nsites": 42,
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"elements": [
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],
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{
"id": "mp-1202013",
"created_at": "2022-09-04T14:39:49.426250Z",
"structure_string": "K12 Na4 P8 O44\n1.0\n12.070593 0.000000 0.000000\n0.000000 5.622190 0.000000\n0.000000 1.971545 17.501965\nK Na P O\n12 4 8 44\ndirect\n0.097209 0.258848 0.593776 K\n0.597209 0.741152 0.906224 K\n0.902791 0.741152 0.406224 K\n0.402791 0.258848 0.093776 K\n0.048530 0.740110 0.799356 K\n0.548530 0.259890 0.700644 K\n0.951470 0.259890 0.200644 K\n0.451470 0.740110 0.299356 K\n0.663212 0.827132 0.492557 K\n0.163212 0.172868 0.007443 K\n0.336788 0.172868 0.507443 K\n0.836788 0.827132 0.992557 K\n0.897107 0.809516 0.633489 Na\n0.397107 0.190484 0.866511 Na\n0.102893 0.190484 0.366511 Na\n0.602893 0.809516 0.133489 Na\n0.773900 0.314554 0.566448 P\n0.273900 0.685446 0.933552 P\n0.226100 0.685446 0.433552 P\n0.726100 0.314554 0.066448 P\n0.860055 0.248482 0.730582 P\n0.360055 0.751518 0.769418 P\n0.139945 0.751518 0.269418 P\n0.639945 0.248482 0.230582 P\n0.651831 0.317775 0.544397 O\n0.151831 0.682225 0.955603 O\n0.348169 0.682225 0.455603 O\n0.848169 0.317775 0.044397 O\n0.833715 0.554351 0.552459 O\n0.333715 0.445649 0.947541 O\n0.166285 0.445649 0.447541 O\n0.666285 0.554351 0.052459 O\n0.839602 0.105155 0.534840 O\n0.339602 0.894845 0.965160 O\n0.160398 0.894845 0.465160 O\n0.660398 0.105155 0.034840 O\n0.769327 0.229086 0.659882 O\n0.269327 0.770914 0.840118 O\n0.230673 0.770914 0.340118 O\n0.730673 0.229086 0.159882 O\n0.960095 0.101877 0.710177 O\n0.460095 0.898123 0.789823 O\n0.039905 0.898123 0.289823 O\n0.539905 0.101877 0.210177 O\n0.885919 0.513131 0.733063 O\n0.385919 0.486869 0.766937 O\n0.114081 0.486869 0.266937 O\n0.614081 0.513131 0.233063 O\n0.791813 0.142722 0.800609 O\n0.291813 0.857278 0.699391 O\n0.208187 0.857278 0.199391 O\n0.708187 0.142722 0.300609 O\n0.093076 0.762546 0.578117 O\n0.593076 0.237454 0.921883 O\n0.906924 0.237454 0.421883 O\n0.406924 0.762546 0.078117 O\n0.062326 0.233188 0.855569 O\n0.562326 0.766812 0.644431 O\n0.937674 0.766812 0.144431 O\n0.437674 0.233188 0.355569 O\n0.982827 0.160221 0.897067 O\n0.482827 0.839779 0.602933 O\n0.017173 0.839779 0.102933 O\n0.517173 0.160221 0.397067 O\n0.827951 0.769835 0.848597 O\n0.327951 0.230165 0.651403 O\n0.172049 0.230165 0.151403 O\n0.672049 0.769835 0.348597 O\n",
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"formula_full": "K12 Na4 P8 O44",
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},
{
"id": "mp-1177874",
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"structure_string": "Li8 Ni12 W4 O32\n1.0\n8.500657 -0.000012 0.002125\n-0.000028 8.563395 -0.000432\n0.001996 -0.000398 8.220280\nLi Ni W O\n8 12 4 32\ndirect\n0.990470 0.997091 0.993907 Li\n0.252643 0.257886 0.256592 Li\n0.247597 0.742488 0.756803 Li\n0.509624 0.002550 0.493734 Li\n0.490923 0.501928 0.006455 Li\n0.752242 0.242216 0.743406 Li\n0.747126 0.758187 0.243556 Li\n0.009277 0.497523 0.506231 Li\n0.119785 0.129462 0.625100 Ni\n0.127960 0.377694 0.877208 Ni\n0.126950 0.622966 0.127662 Ni\n0.373154 0.377292 0.627573 Ni\n0.372416 0.622750 0.377384 Ni\n0.380261 0.870484 0.125311 Ni\n0.620002 0.370375 0.374844 Ni\n0.627929 0.123124 0.122282 Ni\n0.626741 0.877705 0.872244 Ni\n0.873311 0.122625 0.372239 Ni\n0.871952 0.877288 0.622492 Ni\n0.880002 0.629607 0.874974 Ni\n0.128258 0.878137 0.374995 W\n0.371073 0.121393 0.874768 W\n0.628304 0.621754 0.625599 W\n0.872277 0.378187 0.125289 W\n0.112940 0.104883 0.374869 O\n0.116293 0.875444 0.610042 O\n0.118441 0.605957 0.898034 O\n0.144583 0.132513 0.875134 O\n0.107456 0.377593 0.110929 O\n0.146188 0.367249 0.647500 O\n0.127586 0.644158 0.361965 O\n0.124263 0.867242 0.140506 O\n0.375578 0.132229 0.640485 O\n0.371557 0.355853 0.861908 O\n0.354530 0.632759 0.147859 O\n0.392960 0.623287 0.611062 O\n0.355253 0.866134 0.375568 O\n0.381482 0.395239 0.397651 O\n0.382644 0.124513 0.109805 O\n0.387752 0.894638 0.875152 O\n0.612960 0.395039 0.625041 O\n0.616539 0.624410 0.389984 O\n0.618920 0.896557 0.102513 O\n0.644846 0.364425 0.124263 O\n0.606526 0.123743 0.888657 O\n0.646720 0.132606 0.352348 O\n0.627351 0.855686 0.637900 O\n0.624224 0.632024 0.859532 O\n0.875717 0.367920 0.359628 O\n0.873730 0.144486 0.138070 O\n0.853114 0.867476 0.852379 O\n0.893048 0.876612 0.388911 O\n0.855250 0.633979 0.624597 O\n0.881144 0.104715 0.602156 O\n0.884465 0.375403 0.889907 O\n0.885663 0.604663 0.125139 O\n",
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