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{
"id": "mp-1222793",
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"structure_string": "Na2 Ni8 P8 O44\n1.0\n-8.344965 0.000000 2.123683\n-0.236020 0.000000 -8.540125\n0.000000 -12.360042 0.000000\nNa Ni P O\n2 8 8 44\ndirect\n0.362699 0.487103 0.187290 Na\n0.637301 0.512897 0.687290 Na\n0.296354 0.009803 0.376810 Ni\n0.703646 0.990197 0.876810 Ni\n0.711515 0.010316 0.376826 Ni\n0.288485 0.989684 0.876826 Ni\n0.199356 0.978440 0.623227 Ni\n0.800644 0.021560 0.123227 Ni\n0.787572 0.974372 0.623281 Ni\n0.212428 0.025628 0.123281 Ni\n0.549151 0.219601 0.222459 P\n0.450849 0.780399 0.722459 P\n0.542771 0.194497 0.557693 P\n0.457229 0.805503 0.057693 P\n0.952026 0.781641 0.448051 P\n0.047974 0.218359 0.948051 P\n0.954150 0.780989 0.788184 P\n0.045850 0.219011 0.288184 P\n0.110798 0.803981 0.850300 O\n0.889202 0.196019 0.350300 O\n0.391557 0.209258 0.159963 O\n0.608443 0.790742 0.659963 O\n0.825275 0.882090 0.478247 O\n0.174725 0.117910 0.978247 O\n0.373980 0.098506 0.524258 O\n0.626020 0.901494 0.024258 O\n0.085331 0.396233 0.615610 O\n0.914669 0.603767 0.115610 O\n0.920058 0.618775 0.506287 O\n0.079942 0.381225 0.006287 O\n0.266242 0.105275 0.747930 O\n0.733758 0.894725 0.247930 O\n0.222259 0.897115 0.245647 O\n0.777741 0.102885 0.745647 O\n0.890729 0.608414 0.750813 O\n0.109271 0.391586 0.250813 O\n0.552291 0.228980 0.680440 O\n0.447709 0.771020 0.180440 O\n0.520493 0.086997 0.314122 O\n0.479507 0.913003 0.814122 O\n0.978533 0.903808 0.689178 O\n0.021467 0.096192 0.189178 O\n0.440183 0.748743 0.424930 O\n0.559817 0.251257 0.924930 O\n0.597002 0.389584 0.270412 O\n0.402998 0.610416 0.770412 O\n0.395344 0.602427 0.416258 O\n0.604656 0.397573 0.916258 O\n0.053484 0.257429 0.584370 O\n0.946516 0.742571 0.084370 O\n0.941410 0.737906 0.327739 O\n0.058590 0.262094 0.827739 O\n0.581580 0.366502 0.512597 O\n0.418420 0.633498 0.012597 O\n0.665232 0.092363 0.524422 O\n0.334768 0.907637 0.024422 O\n0.682281 0.193659 0.146528 O\n0.317719 0.806341 0.646528 O\n0.119763 0.887609 0.477057 O\n0.880237 0.112391 0.977057 O\n0.820737 0.815882 0.862230 O\n0.179263 0.184118 0.362230 O\n",
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"updated_at": "2021-11-28T01:37:27.991000Z",
"spacegroup": 4
},
{
"id": "mp-1178088",
"created_at": "2022-09-04T14:48:16.083526Z",
"structure_string": "Li12 Cr3 Ni1 P4 C4 O28\n1.0\n6.462550 0.000000 0.000000\n0.000000 8.618574 0.000000\n0.000000 0.799785 9.963165\nLi Cr Ni P C O\n12 3 1 4 4 28\ndirect\n0.000000 0.903085 0.612942 Li\n0.000000 0.893792 0.117876 Li\n0.227186 0.726636 0.871459 Li\n0.772814 0.726636 0.871459 Li\n0.228926 0.726845 0.372087 Li\n0.771074 0.726845 0.372087 Li\n0.725001 0.273334 0.624904 Li\n0.274999 0.273334 0.624904 Li\n0.727252 0.272412 0.129356 Li\n0.272748 0.272412 0.129356 Li\n0.500000 0.103608 0.884759 Li\n0.500000 0.104863 0.383805 Li\n0.500000 0.665642 0.603321 Cr\n0.500000 0.664008 0.107390 Cr\n0.000000 0.332239 0.894156 Cr\n0.000000 0.333013 0.398840 Ni\n0.000000 0.588169 0.636381 P\n0.000000 0.582921 0.142653 P\n0.500000 0.410958 0.860359 P\n0.500000 0.410143 0.360983 P\n0.500000 0.967972 0.648034 C\n0.500000 0.967629 0.148291 C\n0.000000 0.029614 0.852370 C\n0.000000 0.043072 0.350282 C\n0.500000 0.942342 0.522967 O\n0.000000 0.888879 0.813476 O\n0.500000 0.939722 0.023737 O\n0.500000 0.848695 0.738442 O\n0.000000 0.899565 0.318310 O\n0.500000 0.850014 0.240250 O\n0.186608 0.688550 0.580358 O\n0.813392 0.688550 0.580358 O\n0.186032 0.686375 0.090581 O\n0.813968 0.686375 0.090581 O\n0.500000 0.578010 0.907341 O\n0.000000 0.578685 0.791990 O\n0.500000 0.578132 0.406262 O\n0.000000 0.563437 0.299336 O\n0.500000 0.420099 0.704767 O\n0.000000 0.421003 0.589512 O\n0.500000 0.419175 0.205085 O\n0.000000 0.420680 0.088708 O\n0.313421 0.311190 0.916755 O\n0.686579 0.311190 0.916755 O\n0.687802 0.311473 0.417112 O\n0.312198 0.311473 0.417112 O\n0.000000 0.148359 0.761529 O\n0.500000 0.108586 0.686485 O\n0.000000 0.158937 0.257446 O\n0.000000 0.055005 0.977287 O\n0.500000 0.108965 0.185142 O\n0.000000 0.077352 0.474263 O\n",
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"elements": [
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],
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"density_atomic": 0.09370584683865862,
"volume": 554.9280194813548,
"volume_molar": 6.426643548047578,
"formula_full": "Li12 Cr3 Ni1 P4 C4 O28",
"formula_reduced": "Li12Cr3NiP4(CO7)4",
"formula_anonymous": "AB3C4D4E12F28",
"energy": -377.9419398,
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},
{
"id": "mp-757046",
"created_at": "2022-09-04T14:44:55.473365Z",
"structure_string": "Li12 Mn4 B4 P4 O28\n1.0\n0.252101 0.000080 5.006314\n8.299908 -0.000223 0.456527\n-0.000376 13.396167 0.000236\nLi Mn B P O\n12 4 4 4 28\ndirect\n0.771561 0.098541 0.125014 Li\n0.771437 0.098574 0.625006 Li\n0.228291 0.901458 0.374990 Li\n0.228441 0.901368 0.875012 Li\n0.252132 0.242748 0.003202 Li\n0.251712 0.242680 0.503099 Li\n0.251725 0.242505 0.246955 Li\n0.252088 0.242817 0.746838 Li\n0.748162 0.757467 0.253040 Li\n0.747875 0.757172 0.753200 Li\n0.747790 0.757231 0.496786 Li\n0.748062 0.757187 0.996826 Li\n0.781766 0.325874 0.875003 Mn\n0.217781 0.674009 0.624900 Mn\n0.782143 0.325981 0.374875 Mn\n0.217985 0.673953 0.125096 Mn\n0.699321 0.044395 0.374988 B\n0.699585 0.044309 0.875009 B\n0.300709 0.955634 0.125034 B\n0.300576 0.955754 0.624974 B\n0.749037 0.414773 0.125033 P\n0.748939 0.414839 0.625026 P\n0.250995 0.585253 0.375000 P\n0.251172 0.585164 0.874981 P\n0.370561 0.107833 0.125020 O\n0.370504 0.107909 0.624961 O\n0.629413 0.892232 0.374971 O\n0.629437 0.892165 0.875035 O\n0.958502 0.091751 0.374968 O\n0.958672 0.091611 0.874974 O\n0.041577 0.908251 0.125071 O\n0.041453 0.908410 0.624992 O\n0.505578 0.181568 0.374995 O\n0.505673 0.181469 0.875013 O\n0.494528 0.818487 0.125037 O\n0.494365 0.818540 0.624933 O\n0.438222 0.458435 0.124992 O\n0.438005 0.458545 0.625017 O\n0.561878 0.541548 0.375038 O\n0.562128 0.541542 0.875008 O\n0.124496 0.422943 0.374907 O\n0.124733 0.422815 0.874889 O\n0.875530 0.577032 0.125145 O\n0.875356 0.577157 0.625104 O\n0.836979 0.306462 0.034394 O\n0.836778 0.306529 0.534362 O\n0.836747 0.306294 0.215566 O\n0.836660 0.306339 0.715538 O\n0.163189 0.693757 0.284473 O\n0.163416 0.693689 0.784458 O\n0.163015 0.693569 0.465603 O\n0.163322 0.693433 0.965652 O\n",
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],
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"formula_full": "Li12 Mn4 B4 P4 O28",
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"updated_at": "2021-11-28T01:36:45.774000Z",
"spacegroup": 11
},
{
"id": "mp-1028274",
"created_at": "2022-09-04T14:39:43.271507Z",
"structure_string": "Mg14 V1 Bi1\n1.0\n6.374742 0.028814 0.000000\n-3.162417 5.477467 0.000000\n0.000000 0.000000 10.365126\nMg V Bi\n14 1 1\ndirect\n0.166332 0.333166 0.625000 Mg\n0.166702 0.833350 0.625000 Mg\n0.667484 0.332713 0.125000 Mg\n0.666589 0.333042 0.625000 Mg\n0.667484 0.834770 0.125000 Mg\n0.666589 0.833546 0.625000 Mg\n0.333323 0.172532 0.375826 Mg\n0.333323 0.172532 0.874174 Mg\n0.333323 0.660791 0.375826 Mg\n0.333323 0.660791 0.874174 Mg\n0.837761 0.168881 0.373356 Mg\n0.837761 0.168881 0.876644 Mg\n0.829616 0.664808 0.379220 Mg\n0.829616 0.664808 0.870780 Mg\n0.166752 0.333375 0.125000 V\n0.164025 0.832012 0.125000 Bi\n",
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"elements": [
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],
"chemical_system": "Bi-Mg-V",
"density": 2.746568178803359,
"density_atomic": 0.04409315136817175,
"volume": 362.86814399819605,
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"formula_full": "Mg14 V1 Bi1",
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"spacegroup": 38
},
{
"id": "mp-734433",
"created_at": "2022-09-04T14:46:00.429192Z",
"structure_string": "Cd8 Ni2 H40 Cl20 O20\n1.0\n12.047199 0.000000 0.000000\n0.000000 6.728403 0.000000\n0.000000 5.382664 15.559271\nCd Ni H Cl O\n8 2 40 20 20\ndirect\n0.516801 0.194335 0.568158 Cd\n0.016801 0.805665 0.931842 Cd\n0.483199 0.805665 0.431842 Cd\n0.983199 0.194335 0.068158 Cd\n0.524880 0.610134 0.690771 Cd\n0.024880 0.389866 0.809229 Cd\n0.475120 0.389866 0.309229 Cd\n0.975120 0.610134 0.190771 Cd\n0.500000 0.000000 0.000000 Ni\n0.000000 0.000000 0.500000 Ni\n0.743646 0.403802 0.742396 H\n0.243646 0.596198 0.757604 H\n0.256354 0.596198 0.257604 H\n0.756354 0.403802 0.242396 H\n0.658030 0.286260 0.814738 H\n0.158030 0.713740 0.685262 H\n0.341970 0.713740 0.185262 H\n0.841970 0.286260 0.314738 H\n0.699318 0.884665 0.076703 H\n0.199318 0.115335 0.423297 H\n0.300682 0.115335 0.923297 H\n0.800682 0.884665 0.576703 H\n0.623537 0.682196 0.101941 H\n0.123537 0.317804 0.398059 H\n0.376463 0.317804 0.898059 H\n0.876463 0.682196 0.601941 H\n0.515411 0.054113 0.832917 H\n0.015411 0.945887 0.667083 H\n0.484589 0.945887 0.167083 H\n0.984589 0.054113 0.332917 H\n0.610637 0.897777 0.883919 H\n0.110637 0.102223 0.616081 H\n0.389363 0.102223 0.116081 H\n0.889363 0.897777 0.383919 H\n0.576714 0.306505 0.054456 H\n0.076714 0.693495 0.445544 H\n0.423286 0.693495 0.945544 H\n0.923286 0.306505 0.554456 H\n0.607375 0.395332 0.955648 H\n0.107375 0.604668 0.544352 H\n0.392625 0.604668 0.044352 H\n0.892625 0.395332 0.455648 H\n0.732793 0.639961 0.945839 H\n0.232793 0.360039 0.554161 H\n0.267207 0.360039 0.054161 H\n0.767207 0.639961 0.445839 H\n0.715713 0.647061 0.851459 H\n0.215713 0.352939 0.648541 H\n0.284287 0.352939 0.148541 H\n0.784287 0.647061 0.351459 H\n0.626369 0.552996 0.544891 Cl\n0.126369 0.447004 0.955109 Cl\n0.373631 0.447004 0.455109 Cl\n0.873631 0.552996 0.044891 Cl\n0.421860 0.263262 0.700397 Cl\n0.921860 0.736738 0.799603 Cl\n0.578140 0.736738 0.299603 Cl\n0.078140 0.263262 0.200397 Cl\n0.611759 0.136076 0.428134 Cl\n0.111759 0.863924 0.071866 Cl\n0.388241 0.863924 0.571866 Cl\n0.888241 0.136076 0.928134 Cl\n0.655124 0.932934 0.666952 Cl\n0.155124 0.067066 0.833048 Cl\n0.344876 0.067066 0.333048 Cl\n0.844876 0.932934 0.166952 Cl\n0.404739 0.630859 0.819006 Cl\n0.904739 0.369141 0.680994 Cl\n0.595261 0.369141 0.180994 Cl\n0.095261 0.630859 0.319006 Cl\n0.678919 0.426152 0.775500 O\n0.178919 0.573848 0.724500 O\n0.321081 0.573848 0.224500 O\n0.821081 0.426152 0.275500 O\n0.636332 0.820033 0.056929 O\n0.136332 0.179967 0.443071 O\n0.363668 0.179967 0.943071 O\n0.863668 0.820033 0.556929 O\n0.570641 0.032077 0.879034 O\n0.070641 0.967923 0.620966 O\n0.429359 0.967923 0.120966 O\n0.929359 0.032077 0.379034 O\n0.584219 0.267069 0.002155 O\n0.084219 0.732931 0.497845 O\n0.415781 0.732931 0.997845 O\n0.915781 0.267069 0.502155 O\n0.674889 0.653840 0.902148 O\n0.174889 0.346160 0.597852 O\n0.325111 0.346160 0.097852 O\n0.825111 0.653840 0.402148 O\n",
"nsites": 90,
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"elements": [
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],
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"volume": 1261.2097663573334,
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"formula_full": "Cd8 Ni2 H40 Cl20 O20",
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"energy": -409.01174369000006,
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{
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"structure_string": "Li10 Fe4 P4 C4 O28\n1.0\n6.500106 0.000000 0.000000\n0.000000 9.416058 0.000000\n0.000000 4.588906 9.016113\nLi Fe P C O\n10 4 4 4 28\ndirect\n0.244937 0.106394 0.559221 Li\n0.247324 0.088436 0.074878 Li\n0.458968 0.279930 0.726843 Li\n0.486572 0.269818 0.239778 Li\n0.012079 0.269568 0.243113 Li\n0.512079 0.730432 0.756887 Li\n0.986572 0.730182 0.760222 Li\n0.958968 0.720070 0.273157 Li\n0.747324 0.911564 0.925122 Li\n0.744937 0.893606 0.440779 Li\n0.756625 0.330528 0.929662 Fe\n0.752527 0.331818 0.446237 Fe\n0.252527 0.668182 0.553763 Fe\n0.256625 0.669472 0.070338 Fe\n0.253006 0.415955 0.936134 P\n0.252717 0.414601 0.425147 P\n0.752717 0.585399 0.574853 P\n0.753006 0.584045 0.063866 P\n0.738592 0.030461 0.633558 C\n0.757568 0.045711 0.133197 C\n0.257568 0.954289 0.866803 C\n0.238592 0.969539 0.366442 C\n0.754222 0.079913 0.992244 O\n0.752900 0.066592 0.493430 O\n0.277477 0.093327 0.762292 O\n0.718080 0.144327 0.670660 O\n0.246473 0.117072 0.263787 O\n0.742107 0.171228 0.158631 O\n0.062164 0.309688 0.953777 O\n0.436066 0.305865 0.941963 O\n0.067384 0.303650 0.437607 O\n0.439504 0.318775 0.411644 O\n0.724554 0.421250 0.713979 O\n0.278524 0.441738 0.563083 O\n0.755313 0.424093 0.204475 O\n0.262330 0.450764 0.074560 O\n0.762330 0.549236 0.925440 O\n0.255313 0.575907 0.795525 O\n0.778524 0.558262 0.436917 O\n0.224554 0.578750 0.286021 O\n0.567384 0.696350 0.562393 O\n0.939504 0.681225 0.588356 O\n0.936066 0.694135 0.058037 O\n0.562164 0.690312 0.046223 O\n0.242107 0.828772 0.841369 O\n0.746473 0.882928 0.736213 O\n0.218080 0.855673 0.329340 O\n0.777477 0.906673 0.237708 O\n0.252900 0.933408 0.506570 O\n0.254222 0.920087 0.007756 O\n",
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