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{
"id": "mp-861735",
"created_at": "2022-09-04T14:40:00.775526Z",
"structure_string": "Ac1 Mg1 Tl2\n1.0\n0.000000 3.930004 3.930004\n3.930004 0.000000 3.930004\n3.930004 3.930004 0.000000\nAc Mg Tl\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ac\n0.000000 0.000000 0.000000 Mg\n0.250000 0.250000 0.250000 Tl\n0.750000 0.750000 0.750000 Tl\n",
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"formula_full": "Ac1 Mg1 Tl2",
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{
"id": "mp-1247706",
"created_at": "2022-09-04T14:40:00.820442Z",
"structure_string": "Ca32 Mn32 O92\n1.0\n10.909971 -0.005931 -0.027367\n-0.008158 15.266997 -0.014364\n-0.026986 -0.010208 10.718201\nCa Mn O\n32 32 92\ndirect\n0.021277 0.123361 0.500817 Ca\n0.019615 0.117549 0.989594 Ca\n0.023008 0.625608 0.495303 Ca\n0.023413 0.626356 0.994454 Ca\n0.527291 0.129946 0.507525 Ca\n0.532488 0.122094 0.976804 Ca\n0.524224 0.624800 0.496174 Ca\n0.522800 0.625917 0.994142 Ca\n0.485976 0.383060 0.997035 Ca\n0.476968 0.381283 0.510196 Ca\n0.478803 0.870982 0.997490 Ca\n0.479153 0.866372 0.514019 Ca\n0.968572 0.382276 0.999583 Ca\n0.975607 0.376846 0.503574 Ca\n0.976280 0.873169 0.004705 Ca\n0.973626 0.873056 0.505429 Ca\n0.228849 0.390153 0.256618 Ca\n0.225306 0.378761 0.743339 Ca\n0.224679 0.872900 0.242758 Ca\n0.227457 0.874076 0.748162 Ca\n0.732143 0.381050 0.244508 Ca\n0.726447 0.377624 0.745329 Ca\n0.732744 0.868234 0.244512 Ca\n0.726986 0.873202 0.746302 Ca\n0.245584 0.119961 0.256836 Ca\n0.272704 0.122016 0.745220 Ca\n0.272275 0.626706 0.255859 Ca\n0.272715 0.625448 0.755620 Ca\n0.781220 0.120998 0.256418 Ca\n0.775345 0.123705 0.755410 Ca\n0.773201 0.625360 0.255427 Ca\n0.773198 0.625412 0.754630 Ca\n0.999494 0.997961 0.249176 Mn\n0.996676 0.997702 0.750746 Mn\n0.999302 0.501128 0.248826 Mn\n0.999830 0.500514 0.749493 Mn\n0.510112 0.986680 0.241399 Mn\n0.500700 0.998917 0.748723 Mn\n0.499591 0.503058 0.250511 Mn\n0.500305 0.501496 0.749554 Mn\n0.251457 0.001909 0.000676 Mn\n0.240135 0.995102 0.506318 Mn\n0.249625 0.501767 0.001938 Mn\n0.250128 0.501719 0.502212 Mn\n0.751786 0.000033 0.997684 Mn\n0.748610 0.000016 0.500532 Mn\n0.748794 0.501921 0.999867 Mn\n0.750479 0.499857 0.499492 Mn\n0.257487 0.246739 0.973572 Mn\n0.249859 0.250010 0.497162 Mn\n0.249905 0.750066 0.000466 Mn\n0.250144 0.750113 0.499557 Mn\n0.750736 0.249268 0.999129 Mn\n0.752763 0.248911 0.505306 Mn\n0.749669 0.749922 0.999655 Mn\n0.750312 0.749104 0.500272 Mn\n0.993554 0.250516 0.257668 Mn\n0.996957 0.249869 0.747672 Mn\n0.999862 0.749444 0.249729 Mn\n0.000247 0.749786 0.749713 Mn\n0.517170 0.256730 0.263648 Mn\n0.502899 0.251511 0.747130 Mn\n0.498937 0.748103 0.250927 Mn\n0.500266 0.748687 0.750899 Mn\n0.103628 0.268226 0.599037 O\n0.103823 0.770543 0.104174 O\n0.105336 0.771998 0.602730 O\n0.587157 0.260146 0.104709 O\n0.598368 0.268910 0.600027 O\n0.605124 0.772798 0.105371 O\n0.607463 0.767772 0.605882 O\n0.394397 0.212928 0.367648 O\n0.407315 0.231133 0.898945 O\n0.396249 0.727284 0.397716 O\n0.396493 0.730129 0.896444 O\n0.893091 0.228097 0.405284 O\n0.896478 0.229966 0.900804 O\n0.895663 0.729865 0.397133 O\n0.895571 0.729399 0.896724 O\n0.150916 0.237951 0.340179 O\n0.136160 0.227673 0.854340 O\n0.146130 0.730289 0.352271 O\n0.146109 0.729875 0.852763 O\n0.651822 0.221538 0.355327 O\n0.648237 0.228407 0.852423 O\n0.646792 0.729113 0.353070 O\n0.645881 0.729182 0.854392 O\n0.352987 0.268985 0.645429 O\n0.355660 0.771943 0.146775 O\n0.354751 0.770952 0.646507 O\n0.858827 0.273512 0.143425 O\n0.849733 0.272118 0.649243 O\n0.855237 0.769849 0.146297 O\n0.854937 0.771094 0.646059 O\n0.356982 0.480669 0.144809 O\n0.354799 0.479456 0.646669 O\n0.356014 0.996620 0.163833 O\n0.357820 0.979737 0.639950 O\n0.854868 0.479755 0.145467 O\n0.854656 0.479061 0.646018 O\n0.852579 0.980604 0.149444 O\n0.849353 0.978599 0.647572 O\n0.143829 0.015092 0.356292 O\n0.146491 0.023855 0.857139 O\n0.147353 0.519378 0.352185 O\n0.147727 0.517666 0.852973 O\n0.625955 0.030219 0.355553 O\n0.646879 0.021396 0.850781 O\n0.646652 0.519503 0.352208 O\n0.645923 0.520583 0.853421 O\n0.394443 0.021073 0.896149 O\n0.395077 0.521202 0.396844 O\n0.396393 0.517062 0.897359 O\n0.892361 0.022659 0.394899 O\n0.893464 0.019133 0.896197 O\n0.897239 0.518505 0.396738 O\n0.896804 0.518786 0.898393 O\n0.104174 0.478435 0.104262 O\n0.105185 0.478721 0.603747 O\n0.105107 0.981015 0.104677 O\n0.096669 0.979240 0.609622 O\n0.606844 0.479927 0.105665 O\n0.605866 0.480574 0.603356 O\n0.604403 0.985162 0.094430 O\n0.600147 0.980881 0.598984 O\n0.014599 0.375275 0.281657 O\n0.011018 0.375402 0.787833 O\n0.009626 0.874595 0.290232 O\n0.010323 0.874227 0.791514 O\n0.497895 0.377806 0.286009 O\n0.509995 0.375620 0.785052 O\n0.507629 0.871612 0.299232 O\n0.510708 0.874697 0.786655 O\n0.488988 0.125275 0.716967 O\n0.488959 0.626547 0.208537 O\n0.488758 0.624708 0.711140 O\n0.000308 0.126811 0.208635 O\n0.988124 0.124461 0.711783 O\n0.989156 0.624767 0.209622 O\n0.989397 0.624964 0.710514 O\n0.241647 0.137373 0.047554 O\n0.248611 0.122334 0.527046 O\n0.239441 0.624100 0.039823 O\n0.238525 0.625485 0.540226 O\n0.740752 0.125680 0.041915 O\n0.739876 0.124492 0.543928 O\n0.739028 0.625527 0.040146 O\n0.740252 0.624753 0.539277 O\n0.265368 0.374424 0.463872 O\n0.257712 0.367061 0.988125 O\n0.266901 0.875772 0.457328 O\n0.263113 0.877536 0.966211 O\n0.757489 0.374295 0.459347 O\n0.753173 0.374892 0.962240 O\n0.758101 0.876188 0.458064 O\n0.759615 0.875072 0.961195 O\n",
"nsites": 156,
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"elements": [
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"Mn",
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],
"chemical_system": "Ca-Mn-O",
"density": 4.197265474758913,
"density_atomic": 0.08738336084307213,
"volume": 1785.2368974472545,
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"formula_full": "Ca32 Mn32 O92",
"formula_reduced": "Ca8Mn8O23",
"formula_anonymous": "A8B8C23",
"energy": -1202.59572299,
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"updated_at": "2021-11-28T01:35:06.189000Z",
"spacegroup": 1
},
{
"id": "mp-1218459",
"created_at": "2022-09-04T14:40:01.063970Z",
"structure_string": "Sr3 Sm1 Co2 O8\n1.0\n2.678623 -6.301532 0.000000\n2.678623 6.301532 0.000000\n0.000000 0.000000 5.382189\nSr Sm Co O\n3 1 2 8\ndirect\n0.646651 0.353349 0.000000 Sr\n0.355748 0.644252 0.000000 Sr\n0.854544 0.145456 0.500000 Sr\n0.138184 0.861816 0.500000 Sm\n0.499415 0.500585 0.500000 Co\n0.999830 0.000170 0.000000 Co\n0.843776 0.156224 0.000000 O\n0.321448 0.678552 0.500000 O\n0.661524 0.338476 0.500000 O\n0.159503 0.840497 0.000000 O\n0.248190 0.238501 0.250894 O\n0.761499 0.751810 0.749106 O\n0.248190 0.238501 0.749106 O\n0.761499 0.751810 0.250894 O\n",
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"formula_full": "Sr3 Sm1 Co2 O8",
"formula_reduced": "Sr3Sm(CoO4)2",
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"energy": -99.26050223,
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"spacegroup": 38
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{
"id": "mp-1219857",
"created_at": "2022-09-04T14:40:01.105355Z",
"structure_string": "Rb2 In1 Ge4 As7\n1.0\n1.948264 8.497930 0.000000\n-1.948264 8.497930 0.000000\n0.000000 0.033842 12.663823\nRb In Ge As\n2 1 4 7\ndirect\n0.269214 0.269214 0.665069 Rb\n0.735623 0.735623 0.145974 Rb\n0.468101 0.468101 0.089029 In\n0.025827 0.025827 0.863965 Ge\n0.970765 0.970765 0.370731 Ge\n0.340718 0.340718 0.959159 Ge\n0.530146 0.530146 0.600731 Ge\n0.595337 0.595337 0.775865 As\n0.404964 0.404964 0.289302 As\n0.073273 0.073273 0.048047 As\n0.942818 0.942818 0.563245 As\n0.880570 0.880570 0.843042 As\n0.117060 0.117060 0.352641 As\n0.645584 0.645584 0.472460 As\n",
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{
"id": "mp-1043721",
"created_at": "2022-09-04T14:40:01.151821Z",
"structure_string": "Mg4 Sn4 Bi4 O20\n1.0\n11.054845 0.000000 0.000000\n0.000000 5.442748 0.000000\n0.000000 3.148606 8.131628\nMg Sn Bi O\n4 4 4 20\ndirect\n0.089451 0.544838 0.835964 Mg\n0.910549 0.455162 0.164036 Mg\n0.589451 0.455162 0.664036 Mg\n0.410549 0.544838 0.335964 Mg\n0.387437 0.159550 0.049401 Sn\n0.612563 0.840450 0.950599 Sn\n0.887437 0.840450 0.450599 Sn\n0.112563 0.159550 0.549401 Sn\n0.892138 0.044518 0.850404 Bi\n0.107862 0.955482 0.149596 Bi\n0.607862 0.044518 0.350404 Bi\n0.392138 0.955482 0.649596 Bi\n0.959826 0.864378 0.659080 O\n0.031383 0.343136 0.682650 O\n0.799177 0.180176 0.315399 O\n0.465600 0.756405 0.489330 O\n0.718426 0.699545 0.517781 O\n0.781574 0.699545 0.017781 O\n0.468617 0.343136 0.182650 O\n0.531383 0.656864 0.817350 O\n0.534400 0.243595 0.510670 O\n0.459826 0.135622 0.840920 O\n0.281574 0.300455 0.482219 O\n0.040174 0.135622 0.340920 O\n0.540174 0.864378 0.159080 O\n0.218426 0.300455 0.982219 O\n0.965600 0.243595 0.010670 O\n0.034400 0.756405 0.989330 O\n0.200823 0.819824 0.684601 O\n0.968617 0.656864 0.317350 O\n0.299177 0.819824 0.184601 O\n0.700823 0.180176 0.815399 O\n",
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"formula_full": "Mg4 Sn4 Bi4 O20",
"formula_reduced": "MgSnBiO5",
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"spacegroup": 14
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{
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"structure_string": "Ba10 Nb6 O6 F40\n1.0\n6.049843 -10.478636 0.000000\n6.049843 10.478636 0.000000\n0.000000 0.000000 8.027948\nBa Nb O F\n10 6 6 40\ndirect\n0.086892 0.446061 0.750000 Ba\n0.553939 0.640832 0.750000 Ba\n0.359168 0.913108 0.750000 Ba\n0.913108 0.553939 0.250000 Ba\n0.446061 0.359168 0.250000 Ba\n0.640832 0.086892 0.250000 Ba\n0.666667 0.333333 0.750000 Ba\n0.333333 0.666667 0.250000 Ba\n0.000000 0.000000 0.500000 Ba\n0.000000 0.000000 0.000000 Ba\n0.954250 0.671121 0.750000 Nb\n0.328879 0.283129 0.750000 Nb\n0.716871 0.045750 0.750000 Nb\n0.045750 0.328879 0.250000 Nb\n0.671121 0.716871 0.250000 Nb\n0.283129 0.954250 0.250000 Nb\n0.586632 0.885948 0.750000 O\n0.114052 0.700684 0.750000 O\n0.299316 0.413368 0.750000 O\n0.413368 0.114052 0.250000 O\n0.885948 0.299316 0.250000 O\n0.700684 0.586632 0.250000 O\n0.410389 0.161846 0.750000 F\n0.838154 0.248543 0.750000 F\n0.751457 0.589611 0.750000 F\n0.589611 0.838154 0.250000 F\n0.161846 0.751457 0.250000 F\n0.248543 0.410389 0.250000 F\n0.899934 0.507618 0.598355 F\n0.492382 0.392315 0.598355 F\n0.607685 0.100066 0.598355 F\n0.100066 0.492382 0.098355 F\n0.507618 0.607685 0.098355 F\n0.392315 0.899934 0.098355 F\n0.100066 0.492382 0.401645 F\n0.507618 0.607685 0.401645 F\n0.392315 0.899934 0.401645 F\n0.899934 0.507618 0.901645 F\n0.492382 0.392315 0.901645 F\n0.607685 0.100066 0.901645 F\n0.666667 0.333333 0.373919 F\n0.333333 0.666667 0.873919 F\n0.333333 0.666667 0.626081 F\n0.666667 0.333333 0.126081 F\n0.947556 0.721819 0.989907 F\n0.278181 0.225738 0.989907 F\n0.774262 0.052444 0.989907 F\n0.052444 0.278181 0.489907 F\n0.721819 0.774262 0.489907 F\n0.225738 0.947556 0.489907 F\n0.052444 0.278181 0.010093 F\n0.721819 0.774262 0.010093 F\n0.225738 0.947556 0.010093 F\n0.947556 0.721819 0.510093 F\n0.278181 0.225738 0.510093 F\n0.774262 0.052444 0.510093 F\n0.999154 0.858220 0.750000 F\n0.141780 0.140935 0.750000 F\n0.859065 0.000846 0.750000 F\n0.000846 0.141780 0.250000 F\n0.858220 0.859065 0.250000 F\n0.140935 0.999154 0.250000 F\n",
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"spacegroup": 176
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{
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{
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{
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}