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{
"id": "mp-1371368",
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"structure_string": "Ca4 Co4 O10\n1.0\n3.749609 0.000000 0.000000\n0.000000 5.427830 0.000000\n0.000000 0.000000 10.276333\nCa Co O\n4 4 10\ndirect\n0.500000 0.692283 0.368559 Ca\n0.500000 0.307717 0.631441 Ca\n0.500000 0.192283 0.131441 Ca\n0.500000 0.807717 0.868559 Ca\n0.000000 0.722384 0.122735 Co\n0.000000 0.277616 0.877265 Co\n0.000000 0.777616 0.622735 Co\n0.000000 0.222384 0.377265 Co\n0.000000 0.000000 0.000000 O\n0.000000 0.578686 0.789643 O\n0.000000 0.078686 0.710357 O\n0.000000 0.921314 0.289643 O\n0.500000 0.787707 0.605190 O\n0.500000 0.212293 0.394810 O\n0.000000 0.421314 0.210357 O\n0.500000 0.712293 0.105190 O\n0.000000 0.500000 0.500000 O\n0.500000 0.287707 0.894810 O\n",
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{
"id": "mp-1177625",
"created_at": "2022-09-04T14:48:11.988384Z",
"structure_string": "Li12 Mn4 Fe4 Co4 P12 O48\n1.0\n6.090642 0.000000 0.000000\n0.000000 10.456629 0.000000\n0.000000 0.016606 14.298539\nLi Mn Fe Co P O\n12 4 4 4 12 48\ndirect\n0.749890 0.998129 0.667267 Li\n0.249791 0.000523 0.999659 Li\n0.750209 0.000523 0.999659 Li\n0.250358 0.998724 0.333206 Li\n0.749642 0.998724 0.333206 Li\n0.250110 0.998129 0.667267 Li\n0.249894 0.502063 0.500687 Li\n0.750106 0.502063 0.500687 Li\n0.250673 0.501008 0.166845 Li\n0.749327 0.501008 0.166845 Li\n0.249164 0.500417 0.832957 Li\n0.750836 0.500417 0.832957 Li\n0.000000 0.218979 0.493580 Mn\n0.500000 0.281209 0.660419 Mn\n0.500000 0.280656 0.326112 Mn\n0.000000 0.719669 0.006855 Mn\n0.000000 0.218361 0.159436 Fe\n0.000000 0.218279 0.825232 Fe\n0.500000 0.280413 0.991838 Fe\n0.000000 0.719919 0.341545 Fe\n0.000000 0.723641 0.674407 Co\n0.500000 0.777639 0.839846 Co\n0.500000 0.780803 0.506476 Co\n0.500000 0.781651 0.172675 Co\n0.500000 0.091555 0.807350 P\n0.500000 0.092184 0.138273 P\n0.500000 0.090130 0.472404 P\n0.000000 0.408014 0.304314 P\n0.000000 0.409410 0.639641 P\n0.000000 0.403735 0.972420 P\n0.500000 0.596709 0.360947 P\n0.500000 0.594840 0.028517 P\n0.500000 0.597019 0.694193 P\n0.000000 0.906042 0.859335 P\n0.000000 0.905724 0.194575 P\n0.000000 0.902836 0.528036 P\n0.000000 0.043259 0.236238 O\n0.000000 0.039860 0.570637 O\n0.000000 0.043334 0.901167 O\n0.500000 0.093857 0.579884 O\n0.500000 0.095307 0.914769 O\n0.500000 0.095058 0.245625 O\n0.296887 0.163010 0.094039 O\n0.703113 0.163010 0.094039 O\n0.298142 0.160628 0.427619 O\n0.701858 0.160628 0.427619 O\n0.297290 0.162780 0.762849 O\n0.702710 0.162780 0.762849 O\n0.798165 0.339124 0.594319 O\n0.201835 0.339124 0.594319 O\n0.798226 0.337525 0.259557 O\n0.201774 0.337525 0.259557 O\n0.796689 0.333680 0.927895 O\n0.203311 0.333680 0.927895 O\n0.000000 0.405012 0.411942 O\n0.000000 0.401634 0.079792 O\n0.000000 0.403554 0.747163 O\n0.500000 0.459392 0.402999 O\n0.500000 0.456159 0.068036 O\n0.500000 0.459726 0.736591 O\n0.000000 0.546034 0.263444 O\n0.000000 0.541309 0.930758 O\n0.000000 0.547753 0.599682 O\n0.500000 0.599012 0.253417 O\n0.500000 0.599992 0.920746 O\n0.500000 0.598864 0.586564 O\n0.299153 0.664913 0.074454 O\n0.297826 0.667625 0.405654 O\n0.296493 0.667610 0.738495 O\n0.703507 0.667610 0.738495 O\n0.700847 0.664913 0.074454 O\n0.702174 0.667625 0.405654 O\n0.795567 0.836054 0.903073 O\n0.204433 0.836054 0.903073 O\n0.795873 0.835089 0.238579 O\n0.796531 0.831303 0.571994 O\n0.204127 0.835089 0.238579 O\n0.203469 0.831303 0.571994 O\n0.000000 0.902706 0.751584 O\n0.000000 0.903213 0.420484 O\n0.000000 0.904709 0.086893 O\n0.500000 0.954201 0.765810 O\n0.500000 0.954071 0.097486 O\n0.500000 0.952159 0.431569 O\n",
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"elements": [
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"density_atomic": 0.09224287898495082,
"volume": 910.6394002913155,
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"formula_full": "Li12 Mn4 Fe4 Co4 P12 O48",
"formula_reduced": "Li3MnFeCo(PO4)3",
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"updated_at": "2021-11-28T01:38:32.550000Z",
"spacegroup": 6
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{
"id": "mp-1041468",
"created_at": "2022-09-04T14:48:08.820724Z",
"structure_string": "Zn2 Cr6 P6 O26\n1.0\n6.316958 0.000000 0.000000\n0.000000 7.516543 0.000000\n0.000000 1.846000 9.993792\nZn Cr P O\n2 6 6 26\ndirect\n0.750000 0.371087 0.179656 Zn\n0.250000 0.628913 0.820344 Zn\n0.250000 0.640531 0.201258 Cr\n0.750000 0.359469 0.798742 Cr\n0.250000 0.226900 0.436506 Cr\n0.500000 0.000000 0.000000 Cr\n0.750000 0.773100 0.563494 Cr\n0.000000 0.000000 0.000000 Cr\n0.250000 0.787928 0.491168 P\n0.750000 0.212072 0.508832 P\n0.250000 0.266526 0.763825 P\n0.750000 0.733474 0.236175 P\n0.750000 0.683134 0.889209 P\n0.250000 0.316866 0.110791 P\n0.750000 0.636361 0.746478 O\n0.560216 0.251259 0.410098 O\n0.250000 0.207874 0.629806 O\n0.541614 0.786587 0.903535 O\n0.750000 0.344166 0.608085 O\n0.750000 0.119973 0.901268 O\n0.250000 0.655834 0.391915 O\n0.041614 0.213413 0.096465 O\n0.250000 0.981702 0.408666 O\n0.750000 0.018298 0.591334 O\n0.063214 0.389538 0.789470 O\n0.250000 0.880027 0.098732 O\n0.563214 0.610462 0.210530 O\n0.750000 0.487389 0.973182 O\n0.750000 0.792126 0.370194 O\n0.458386 0.213413 0.096465 O\n0.939784 0.251259 0.410098 O\n0.439784 0.748741 0.589902 O\n0.436786 0.389538 0.789470 O\n0.250000 0.363639 0.253522 O\n0.750000 0.909083 0.124922 O\n0.250000 0.090917 0.875078 O\n0.936786 0.610462 0.210530 O\n0.958386 0.786587 0.903535 O\n0.060216 0.748741 0.589902 O\n0.250000 0.512611 0.026818 O\n",
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"density": 3.6555408846882145,
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"formula_full": "Zn2 Cr6 P6 O26",
"formula_reduced": "ZnCr3P3O13",
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"energy": -319.78074435,
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"spacegroup": 11
},
{
"id": "mp-1214724",
"created_at": "2022-09-04T14:48:08.820331Z",
"structure_string": "Ba4 Ca2 Mn2 V4 F28\n1.0\n2.737745 6.999697 0.000000\n-2.737745 6.999697 0.000000\n0.000000 0.415015 15.289968\nBa Ca Mn V F\n4 2 2 4 28\ndirect\n0.645311 0.733761 0.877294 Ba\n0.354689 0.266239 0.122706 Ba\n0.266239 0.354689 0.622706 Ba\n0.733761 0.645311 0.377294 Ba\n0.951539 0.048461 0.750000 Ca\n0.048461 0.951539 0.250000 Ca\n0.000000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.622817 0.618774 0.623515 V\n0.377183 0.381226 0.376485 V\n0.381226 0.377183 0.876485 V\n0.618774 0.622817 0.123515 V\n0.406215 0.764388 0.516071 F\n0.593785 0.235612 0.483929 F\n0.235612 0.593785 0.983929 F\n0.764388 0.406215 0.016071 F\n0.692375 0.812817 0.589964 F\n0.307625 0.187183 0.410036 F\n0.187183 0.307625 0.910036 F\n0.812817 0.692375 0.089964 F\n0.668042 0.071502 0.953080 F\n0.331958 0.928498 0.046920 F\n0.928498 0.331958 0.546920 F\n0.071502 0.668042 0.453080 F\n0.550382 0.124113 0.776999 F\n0.449618 0.875887 0.223001 F\n0.875887 0.449618 0.723001 F\n0.124113 0.550382 0.276999 F\n0.849088 0.036928 0.122588 F\n0.150912 0.963072 0.877412 F\n0.963072 0.150912 0.377412 F\n0.036928 0.849088 0.622588 F\n0.342779 0.905304 0.702759 F\n0.657221 0.094696 0.297241 F\n0.094696 0.657221 0.797241 F\n0.905304 0.342779 0.202759 F\n0.593390 0.388390 0.656378 F\n0.406610 0.611610 0.343622 F\n0.611610 0.406610 0.843622 F\n0.388390 0.593390 0.156378 F\n",
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"volume": 586.015101009974,
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"formula_full": "Ba4 Ca2 Mn2 V4 F28",
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{
"id": "mp-1403705",
"created_at": "2022-09-04T14:48:11.149996Z",
"structure_string": "Mn3 Zn2 O8\n1.0\n2.890469 4.997761 0.000000\n-2.890469 4.997761 0.000000\n0.000000 1.193716 4.828040\nMn Zn O\n3 2 8\ndirect\n0.000000 0.000000 0.000000 Mn\n0.744079 0.255921 0.500000 Mn\n0.255921 0.744079 0.500000 Mn\n0.288218 0.288218 0.119108 Zn\n0.711782 0.711782 0.880892 Zn\n0.607251 0.607251 0.588834 O\n0.392749 0.392749 0.411166 O\n0.100768 0.100768 0.619900 O\n0.899232 0.899232 0.380100 O\n0.111927 0.658430 0.875575 O\n0.658430 0.111927 0.875575 O\n0.341570 0.888073 0.124425 O\n0.888073 0.341570 0.124425 O\n",
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"formula_full": "Mn3 Zn2 O8",
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"spacegroup": 12
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{
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"created_at": "2022-09-04T14:48:08.684190Z",
"structure_string": "Sr4 Mn4 Sb8\n1.0\n4.451070 0.000000 0.000000\n0.000000 4.515819 0.000000\n0.000000 0.000000 22.626019\nSr Mn Sb\n4 4 8\ndirect\n0.250000 0.725031 0.118859 Sr\n0.750000 0.274969 0.881141 Sr\n0.750000 0.225031 0.381141 Sr\n0.250000 0.774969 0.618859 Sr\n0.250000 0.223421 0.250058 Mn\n0.750000 0.776579 0.749942 Mn\n0.750000 0.723421 0.249942 Mn\n0.250000 0.276579 0.750058 Mn\n0.250000 0.725536 0.319157 Sb\n0.750000 0.274464 0.680843 Sb\n0.750000 0.225536 0.180843 Sb\n0.250000 0.774464 0.819157 Sb\n0.250000 0.214693 0.001622 Sb\n0.750000 0.785307 0.998378 Sb\n0.750000 0.714693 0.498378 Sb\n0.250000 0.285307 0.501622 Sb\n",
"nsites": 16,
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],
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"density": 5.638649452777771,
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"volume": 454.7881061577456,
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"formula_full": "Sr4 Mn4 Sb8",
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"spacegroup": 62
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{
"id": "mp-1226721",
"created_at": "2022-09-04T14:48:11.995492Z",
"structure_string": "Ce1 Fe1 Ni4\n1.0\n2.475105 -4.287008 0.000000\n2.475105 4.287008 0.000000\n0.000000 0.000000 4.061666\nCe Fe Ni\n1 1 4\ndirect\n0.000000 0.000000 0.000000 Ce\n0.333333 0.666667 0.000000 Fe\n0.666667 0.333333 0.000000 Ni\n0.999915 0.499957 0.500000 Ni\n0.500043 0.499957 0.500000 Ni\n0.500043 0.000085 0.500000 Ni\n",
"nsites": 6,
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{
"id": "mp-758473",
"created_at": "2022-09-04T14:48:08.685203Z",
"structure_string": "Li8 Co4 Si4 O16\n1.0\n5.032430 0.000000 0.000000\n0.000000 6.340912 0.000000\n0.000000 0.142252 10.811580\nLi Co Si O\n8 4 4 16\ndirect\n0.314131 0.000082 0.086502 Li\n0.185869 0.000082 0.586502 Li\n0.812960 0.768242 0.169467 Li\n0.687040 0.768242 0.669467 Li\n0.312960 0.231758 0.330533 Li\n0.187040 0.231758 0.830533 Li\n0.814131 0.999918 0.413498 Li\n0.685869 0.999918 0.913498 Li\n0.803338 0.493339 0.404827 Co\n0.696662 0.493339 0.904827 Co\n0.303338 0.506661 0.095173 Co\n0.196662 0.506661 0.595173 Co\n0.315752 0.758354 0.338320 Si\n0.184248 0.758354 0.838320 Si\n0.815752 0.241646 0.161680 Si\n0.684248 0.241646 0.661680 Si\n0.206619 0.965926 0.407752 O\n0.293381 0.965926 0.907752 O\n0.645268 0.749989 0.337945 O\n0.854732 0.749989 0.837945 O\n0.206842 0.751422 0.193164 O\n0.293158 0.751422 0.693164 O\n0.210702 0.533551 0.408881 O\n0.289298 0.533551 0.908881 O\n0.710702 0.466449 0.091119 O\n0.789298 0.466449 0.591119 O\n0.706842 0.248578 0.306836 O\n0.793158 0.248578 0.806836 O\n0.145268 0.250011 0.162055 O\n0.354732 0.250011 0.662055 O\n0.706619 0.034074 0.092248 O\n0.793381 0.034074 0.592248 O\n",
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"elements": [
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"volume": 344.9996344496159,
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"formula_full": "Li8 Co4 Si4 O16",
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"spacegroup": 14
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{
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"structure_string": "Li7 Mn5 O12\n1.0\n1.497833 -2.594323 0.000000\n1.497833 2.594323 0.000000\n0.000000 0.000000 29.530081\nLi Mn O\n7 5 12\ndirect\n0.666667 0.333333 0.075147 Li\n0.000000 0.000000 0.250336 Li\n0.333333 0.666667 0.416573 Li\n0.666667 0.333333 0.583427 Li\n0.000000 0.000000 0.749664 Li\n0.333333 0.666667 0.924853 Li\n0.000000 0.000000 0.000000 Li\n0.666667 0.333333 0.833173 Mn\n0.333333 0.666667 0.166827 Mn\n0.666667 0.333333 0.333317 Mn\n0.000000 0.000000 0.500000 Mn\n0.333333 0.666667 0.666683 Mn\n0.666667 0.333333 0.204820 O\n0.000000 0.000000 0.371222 O\n0.333333 0.666667 0.537754 O\n0.666667 0.333333 0.704681 O\n0.000000 0.000000 0.866788 O\n0.333333 0.666667 0.042928 O\n0.666667 0.333333 0.957072 O\n0.000000 0.000000 0.133212 O\n0.333333 0.666667 0.295319 O\n0.666667 0.333333 0.462246 O\n0.000000 0.000000 0.628778 O\n0.333333 0.666667 0.795180 O\n",
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"density": 3.728223175711599,
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{
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"formula_full": "Sr1 La3 Ni2 O8",
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{
"id": "mp-1218257",
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"structure_string": "Sr1 La3 Mn4 O12\n1.0\n2.788957 1.626638 4.496406\n-5.597598 -3.232348 4.501125\n2.789620 -4.848778 -0.011600\nSr La Mn O\n1 3 4 12\ndirect\n0.499957 0.250026 0.002929 Sr\n0.999929 0.750160 0.496736 La\n0.500114 0.749980 0.999825 La\n0.999986 0.249941 0.500739 La\n0.000012 0.499380 0.000228 Mn\n0.500240 0.000729 0.499742 Mn\n0.999888 0.000621 0.000268 Mn\n0.499715 0.499321 0.499849 Mn\n0.220639 0.532731 0.720115 O\n0.725621 0.022013 0.225925 O\n0.274392 0.477958 0.225550 O\n0.779582 0.967326 0.720335 O\n0.999896 0.750006 0.059712 O\n0.499912 0.249958 0.550908 O\n0.723401 0.537795 0.776477 O\n0.214546 0.025522 0.285897 O\n0.000098 0.249997 0.934866 O\n0.500118 0.750057 0.437461 O\n0.785214 0.474432 0.286110 O\n0.276741 0.962047 0.776329 O\n",
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},
{
"id": "mp-1212627",
"created_at": "2022-09-04T14:48:08.699076Z",
"structure_string": "Mn2 C12 O12\n1.0\n7.471115 4.663072 0.000000\n-7.471115 4.663072 0.000000\n0.000000 0.691247 19.943715\nMn C O\n2 12 12\ndirect\n0.500000 0.000000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.483972 0.108435 0.744573 C\n0.516028 0.891565 0.255427 C\n0.728961 0.027813 0.499439 C\n0.891565 0.516028 0.755427 C\n0.271039 0.972187 0.500561 C\n0.108435 0.483972 0.244573 C\n0.106733 0.893879 0.500364 C\n0.972187 0.271039 0.000561 C\n0.893267 0.106121 0.499636 C\n0.027813 0.728961 0.999439 C\n0.106121 0.893267 0.999636 C\n0.893879 0.106733 0.000364 C\n0.470245 0.661863 0.748051 O\n0.529755 0.338137 0.251949 O\n0.956719 0.815362 0.500154 O\n0.338137 0.529755 0.751949 O\n0.043281 0.184638 0.499846 O\n0.661863 0.470245 0.248051 O\n0.374790 0.041534 0.782591 O\n0.184638 0.043281 0.999846 O\n0.625210 0.958466 0.217409 O\n0.815362 0.956719 0.000154 O\n0.958466 0.625210 0.717409 O\n0.041534 0.374790 0.282591 O\n",
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"formula_full": "Mn2 C12 O12",
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}