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{
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{
"id": "mp-1177603",
"created_at": "2022-09-04T14:39:10.405432Z",
"structure_string": "Li12 Mn4 V4 P12 O48\n1.0\n8.457888 0.000000 0.000000\n-0.052441 8.867443 0.000000\n-0.365387 -0.152056 12.427692\nLi Mn V P O\n12 4 4 12 48\ndirect\n0.003721 0.002231 0.999049 Li\n0.000133 0.897063 0.750626 Li\n0.000799 0.000042 0.500442 Li\n0.006911 0.103805 0.249232 Li\n0.290188 0.194473 0.952835 Li\n0.294223 0.807234 0.450504 Li\n0.498247 0.498560 0.000678 Li\n0.497385 0.602269 0.747308 Li\n0.503048 0.503647 0.500512 Li\n0.502828 0.398384 0.249589 Li\n0.708987 0.194376 0.552624 Li\n0.707462 0.804267 0.049048 Li\n0.210128 0.498172 0.852719 Mn\n0.288684 0.992524 0.142770 Mn\n0.789276 0.499434 0.645426 Mn\n0.790802 0.502429 0.147270 Mn\n0.214381 0.499601 0.356032 V\n0.284116 0.003548 0.640974 V\n0.715281 0.002693 0.858009 V\n0.716507 0.998291 0.359236 V\n0.999177 0.199856 0.750979 P\n0.004853 0.799136 0.249945 P\n0.155267 0.646088 0.603247 P\n0.152288 0.355523 0.106343 P\n0.347978 0.851998 0.894875 P\n0.348932 0.148808 0.397000 P\n0.500152 0.293938 0.750603 P\n0.505066 0.704594 0.250551 P\n0.647055 0.853903 0.602108 P\n0.646847 0.145170 0.105021 P\n0.846535 0.643974 0.893188 P\n0.842844 0.354909 0.397265 P\n0.017712 0.588673 0.893976 O\n0.012665 0.410890 0.395183 O\n0.070767 0.088195 0.666604 O\n0.078526 0.907445 0.164565 O\n0.125624 0.295655 0.812767 O\n0.127161 0.702881 0.309952 O\n0.143725 0.821785 0.588182 O\n0.135808 0.179693 0.093279 O\n0.252972 0.599315 0.702614 O\n0.249146 0.938573 0.979432 O\n0.250116 0.591698 0.504099 O\n0.242696 0.404170 0.211287 O\n0.251037 0.064635 0.482788 O\n0.276027 0.902583 0.785648 O\n0.254606 0.408105 0.012600 O\n0.272026 0.096978 0.288692 O\n0.347003 0.676881 0.906103 O\n0.348014 0.323561 0.410765 O\n0.381419 0.198244 0.685525 O\n0.387868 0.795704 0.182769 O\n0.423346 0.402949 0.835595 O\n0.431690 0.597032 0.334400 O\n0.471143 0.901237 0.589142 O\n0.467405 0.103697 0.092591 O\n0.526294 0.892466 0.908443 O\n0.526491 0.108179 0.408625 O\n0.576544 0.399931 0.665736 O\n0.582577 0.596654 0.164891 O\n0.615136 0.197817 0.816168 O\n0.619810 0.804994 0.315244 O\n0.641755 0.681332 0.588712 O\n0.646533 0.318841 0.092831 O\n0.722670 0.904633 0.712029 O\n0.746272 0.590895 0.988233 O\n0.721449 0.093631 0.212866 O\n0.747866 0.939507 0.518405 O\n0.754940 0.595424 0.788724 O\n0.747473 0.410328 0.496059 O\n0.743731 0.059849 0.018383 O\n0.746963 0.401413 0.296337 O\n0.858006 0.820595 0.906084 O\n0.854097 0.179331 0.411262 O\n0.873409 0.287236 0.688723 O\n0.876447 0.710762 0.185394 O\n0.932959 0.090521 0.837570 O\n0.935403 0.910962 0.334650 O\n0.983481 0.590336 0.604980 O\n0.981093 0.412845 0.105089 O\n",
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"elements": [
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"Mn",
"V",
"P",
"O"
],
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"density": 2.9332642263827893,
"density_atomic": 0.08583001139064349,
"volume": 932.0749083428524,
"volume_molar": 7.016357871130945,
"formula_full": "Li12 Mn4 V4 P12 O48",
"formula_reduced": "Li3MnV(PO4)3",
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"energy": -606.55878101,
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"updated_at": "2021-11-28T01:34:44.841000Z",
"spacegroup": 1
},
{
"id": "mp-778478",
"created_at": "2022-09-04T14:39:10.564969Z",
"structure_string": "Li40 Ni8 O32\n1.0\n5.157951 0.000000 0.000000\n0.000000 9.421746 0.000000\n0.000000 0.000000 15.687488\nLi Ni O\n40 8 32\ndirect\n0.918097 0.931052 0.433884 Li\n0.581903 0.931052 0.933884 Li\n0.096707 0.921601 0.252670 Li\n0.403293 0.921601 0.752670 Li\n0.093387 0.829089 0.002559 Li\n0.406613 0.829089 0.502559 Li\n0.596195 0.823433 0.329203 Li\n0.903805 0.823433 0.829203 Li\n0.429166 0.804605 0.142944 Li\n0.070834 0.804605 0.642944 Li\n0.929166 0.695395 0.142944 Li\n0.570834 0.695395 0.642944 Li\n0.403805 0.676567 0.829203 Li\n0.096195 0.676567 0.329203 Li\n0.593387 0.670911 0.002559 Li\n0.906613 0.670911 0.502559 Li\n0.596707 0.578399 0.252670 Li\n0.903293 0.578399 0.752670 Li\n0.081903 0.568948 0.933884 Li\n0.418097 0.568948 0.433884 Li\n0.918097 0.431052 0.066116 Li\n0.581903 0.431052 0.566116 Li\n0.096707 0.421601 0.247330 Li\n0.403293 0.421601 0.747330 Li\n0.406613 0.329089 0.997441 Li\n0.093387 0.329089 0.497441 Li\n0.596195 0.323433 0.170797 Li\n0.903805 0.323433 0.670797 Li\n0.429166 0.304605 0.357056 Li\n0.070834 0.304605 0.857056 Li\n0.929166 0.195395 0.357056 Li\n0.570834 0.195395 0.857056 Li\n0.403805 0.176567 0.670797 Li\n0.096195 0.176567 0.170797 Li\n0.906613 0.170911 0.997441 Li\n0.593387 0.170911 0.497441 Li\n0.903293 0.078399 0.747330 Li\n0.596707 0.078399 0.247330 Li\n0.081903 0.068948 0.566116 Li\n0.418097 0.068948 0.066116 Li\n0.829698 0.960429 0.121355 Ni\n0.670302 0.960429 0.621355 Ni\n0.329698 0.539571 0.121355 Ni\n0.170302 0.539571 0.621355 Ni\n0.829698 0.460429 0.378645 Ni\n0.670302 0.460429 0.878645 Ni\n0.329698 0.039571 0.378645 Ni\n0.170302 0.039571 0.878645 Ni\n0.183035 0.952684 0.123835 O\n0.316965 0.952684 0.623835 O\n0.727615 0.863955 0.219248 O\n0.772385 0.863955 0.719248 O\n0.690187 0.854305 0.036171 O\n0.809813 0.854305 0.536171 O\n0.272230 0.851716 0.875058 O\n0.227770 0.851716 0.375058 O\n0.772230 0.648284 0.875058 O\n0.727770 0.648284 0.375058 O\n0.190187 0.645695 0.036171 O\n0.309813 0.645695 0.536171 O\n0.227615 0.636045 0.219248 O\n0.272385 0.636045 0.719248 O\n0.683035 0.547316 0.123835 O\n0.816965 0.547316 0.623835 O\n0.316965 0.452684 0.876165 O\n0.183035 0.452684 0.376165 O\n0.727615 0.363955 0.280752 O\n0.772385 0.363955 0.780752 O\n0.809813 0.354305 0.963829 O\n0.690187 0.354305 0.463829 O\n0.227770 0.351716 0.124942 O\n0.272230 0.351716 0.624942 O\n0.772230 0.148284 0.624942 O\n0.727770 0.148284 0.124942 O\n0.190187 0.145695 0.463829 O\n0.309813 0.145695 0.963829 O\n0.272385 0.136045 0.780752 O\n0.227615 0.136045 0.280752 O\n0.683035 0.047316 0.376165 O\n0.816965 0.047316 0.876165 O\n",
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"elements": [
"Li",
"Ni",
"O"
],
"chemical_system": "Li-Ni-O",
"density": 2.7426523733897983,
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"volume": 762.3633515130211,
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"formula_full": "Li40 Ni8 O32",
"formula_reduced": "Li5NiO4",
"formula_anonymous": "AB4C5",
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},
{
"id": "mp-1248585",
"created_at": "2022-09-04T14:39:08.645246Z",
"structure_string": "Na6 Ca2 Sc6 Zn2 Si16 O48\n1.0\n5.050233 0.000000 2.344228\n0.402685 18.741372 22.776787\n0.201343 0.000000 11.388394\nNa Ca Sc Zn Si O\n6 2 6 2 16 48\ndirect\n0.250000 0.360401 0.279198 Na\n0.250000 0.607091 0.285817 Na\n0.250000 0.862626 0.274749 Na\n0.750000 0.387374 0.725251 Na\n0.750000 0.642909 0.714183 Na\n0.750000 0.889599 0.720802 Na\n0.250000 0.113093 0.273812 Ca\n0.750000 0.136907 0.726188 Ca\n0.250000 0.299706 0.900587 Sc\n0.250000 0.550070 0.899862 Sc\n0.750000 0.451613 0.096775 Sc\n0.250000 0.798387 0.903225 Sc\n0.750000 0.699930 0.100138 Sc\n0.750000 0.950294 0.099413 Sc\n0.250000 0.052627 0.894744 Zn\n0.750000 0.197373 0.105256 Zn\n0.238115 0.259302 0.215660 Si\n0.261885 0.259302 0.747131 Si\n0.228758 0.514004 0.208089 Si\n0.738115 0.990698 0.252869 Si\n0.271242 0.514004 0.735894 Si\n0.229506 0.763673 0.208559 Si\n0.761885 0.990698 0.784340 Si\n0.742846 0.233320 0.262134 Si\n0.270494 0.763673 0.736746 Si\n0.242846 0.016680 0.195418 Si\n0.757154 0.233320 0.804582 Si\n0.729506 0.486327 0.263254 Si\n0.257154 0.016680 0.737866 Si\n0.770494 0.486327 0.791441 Si\n0.728758 0.735996 0.264106 Si\n0.771242 0.735996 0.791911 Si\n0.087905 0.247984 0.682831 O\n0.195403 0.093344 0.660695 O\n0.335839 0.205117 0.196675 O\n0.099770 0.504751 0.665291 O\n0.164161 0.205117 0.982857 O\n0.218947 0.336594 0.663030 O\n0.587905 0.002016 0.674765 O\n0.304597 0.093344 0.965927 O\n0.332673 0.459590 0.189509 O\n0.695403 0.156656 0.034072 O\n0.412095 0.247984 0.325235 O\n0.835839 0.044883 0.017143 O\n0.099552 0.755250 0.664340 O\n0.167327 0.459590 0.972131 O\n0.227034 0.590655 0.656614 O\n0.592807 0.238741 0.697842 O\n0.281053 0.336594 0.990598 O\n0.664161 0.044883 0.803325 O\n0.333084 0.708481 0.192464 O\n0.726997 0.409985 0.019406 O\n0.400230 0.504751 0.315703 O\n0.804597 0.156656 0.339305 O\n0.843530 0.293492 0.026947 O\n0.092807 0.011259 0.652803 O\n0.912095 0.002016 0.317169 O\n0.166916 0.708481 0.973613 O\n0.226997 0.840015 0.659348 O\n0.599552 0.494750 0.685339 O\n0.272966 0.590655 0.980768 O\n0.656470 0.293492 0.799086 O\n0.343530 0.956508 0.200914 O\n0.727034 0.659345 0.019232 O\n0.400448 0.755250 0.314661 O\n0.773003 0.409985 0.340652 O\n0.833084 0.541519 0.026387 O\n0.907193 0.238741 0.347197 O\n0.156470 0.956508 0.973053 O\n0.599770 0.745249 0.684297 O\n0.273003 0.840015 0.980594 O\n0.666916 0.541519 0.807536 O\n0.718947 0.913406 0.009402 O\n0.407193 0.011259 0.302158 O\n0.772966 0.659345 0.343386 O\n0.832673 0.790410 0.027869 O\n0.900448 0.494750 0.335660 O\n0.667327 0.790410 0.810491 O\n0.781053 0.913406 0.336970 O\n0.900230 0.745249 0.334709 O\n",
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],
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"formula_full": "Na6 Ca2 Sc6 Zn2 Si16 O48",
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{
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"created_at": "2022-09-04T14:39:13.291450Z",
"structure_string": "K16 Xe4 O60\n1.0\n8.791005 0.000000 0.000000\n0.000000 11.754295 0.000000\n0.000000 0.000000 15.908434\nK Xe O\n16 4 60\ndirect\n0.372866 0.510553 0.652485 K\n0.627134 0.489447 0.152485 K\n0.372866 0.989447 0.152485 K\n0.627134 0.010553 0.652485 K\n0.140320 0.712662 0.040246 K\n0.859680 0.287338 0.540246 K\n0.140320 0.787338 0.540246 K\n0.859680 0.212662 0.040246 K\n0.634471 0.717032 0.962818 K\n0.365529 0.282968 0.462818 K\n0.634471 0.782968 0.462818 K\n0.365529 0.217032 0.962818 K\n0.100020 0.457015 0.844341 K\n0.899980 0.542985 0.344341 K\n0.100020 0.042985 0.344341 K\n0.899980 0.957015 0.844341 K\n0.750006 0.525335 0.729560 Xe\n0.249994 0.474665 0.229560 Xe\n0.750006 0.974665 0.229560 Xe\n0.249994 0.025335 0.729560 Xe\n0.538313 0.741843 0.790446 O\n0.461687 0.258157 0.290446 O\n0.538313 0.758157 0.290446 O\n0.461687 0.241843 0.790446 O\n0.922285 0.263286 0.752337 O\n0.077715 0.736714 0.252337 O\n0.922285 0.236714 0.252337 O\n0.077715 0.763286 0.752337 O\n0.981781 0.599517 0.572488 O\n0.018219 0.400483 0.072488 O\n0.981781 0.900483 0.072488 O\n0.018219 0.099517 0.572488 O\n0.916424 0.633840 0.907091 O\n0.083576 0.366160 0.407091 O\n0.916424 0.866160 0.407091 O\n0.083576 0.133840 0.907091 O\n0.564270 0.327748 0.608099 O\n0.435730 0.672252 0.108099 O\n0.564270 0.172252 0.108099 O\n0.435730 0.827748 0.608099 O\n0.632392 0.369247 0.912363 O\n0.367608 0.630753 0.412363 O\n0.632392 0.130753 0.412363 O\n0.367608 0.869247 0.912363 O\n0.381831 0.332446 0.789312 O\n0.618169 0.667554 0.289312 O\n0.381831 0.167554 0.289312 O\n0.618169 0.832446 0.789312 O\n0.143812 0.668115 0.744601 O\n0.856188 0.331885 0.244601 O\n0.143812 0.831885 0.244601 O\n0.856188 0.168115 0.744601 O\n0.094828 0.431841 0.618914 O\n0.905172 0.568159 0.118914 O\n0.094828 0.068159 0.118914 O\n0.905172 0.931841 0.618914 O\n0.312998 0.576117 0.474299 O\n0.687002 0.423883 0.974299 O\n0.312998 0.923883 0.974299 O\n0.687002 0.076117 0.474299 O\n0.923675 0.745292 0.901162 O\n0.076325 0.254708 0.401162 O\n0.923675 0.754708 0.401162 O\n0.076325 0.245292 0.901162 O\n0.982714 0.509739 0.055850 O\n0.017286 0.490261 0.555850 O\n0.982714 0.990261 0.555850 O\n0.017286 0.009739 0.055850 O\n0.618372 0.037143 0.968532 O\n0.381628 0.962857 0.468532 O\n0.618372 0.462857 0.468532 O\n0.381628 0.537143 0.968532 O\n0.457958 0.782679 0.100118 O\n0.542042 0.217321 0.600118 O\n0.457958 0.717321 0.600118 O\n0.542042 0.282679 0.100118 O\n0.372950 0.587360 0.895939 O\n0.627050 0.412640 0.395939 O\n0.372950 0.912640 0.395939 O\n0.627050 0.087360 0.895939 O\n",
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"formula_full": "K16 Xe4 O60",
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{
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