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{
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{
"id": "mp-1175318",
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"structure_string": "Li14 Mn10 O24\n1.0\n5.918320 0.088081 -0.520530\n1.102158 7.465290 1.506484\n0.276815 -0.069060 9.958587\nLi Mn O\n14 10 24\ndirect\n0.333264 0.666684 0.000006 Li\n0.833395 0.666658 0.000000 Li\n0.460071 0.166354 0.253961 Li\n0.960126 0.166363 0.253951 Li\n0.206548 0.166968 0.746052 Li\n0.706591 0.166984 0.746037 Li\n0.114570 0.517039 0.240940 Li\n0.614607 0.516941 0.240965 Li\n0.052098 0.816303 0.759059 Li\n0.552057 0.816384 0.759037 Li\n0.367281 0.507138 0.757230 Li\n0.867295 0.507125 0.757221 Li\n0.299354 0.826208 0.242774 Li\n0.799402 0.826192 0.242770 Li\n0.583449 0.666732 0.499988 Mn\n0.997402 0.990126 0.003708 Mn\n0.169266 0.343220 0.996305 Mn\n0.250937 0.999270 0.502253 Mn\n0.915707 0.334022 0.497784 Mn\n0.083235 0.666696 0.499911 Mn\n0.497456 0.990017 0.003728 Mn\n0.669202 0.343319 0.996279 Mn\n0.750954 0.999049 0.502055 Mn\n0.415678 0.334228 0.497968 Mn\n0.237326 0.082553 0.104880 O\n0.737292 0.082575 0.104855 O\n0.429370 0.250759 0.895152 O\n0.929333 0.250789 0.895123 O\n0.457367 0.094111 0.619180 O\n0.957331 0.094117 0.619117 O\n0.209322 0.239197 0.380877 O\n0.709316 0.239192 0.380830 O\n0.419756 0.398901 0.108221 O\n0.919747 0.398904 0.108241 O\n0.246917 0.934438 0.891767 O\n0.746900 0.934437 0.891778 O\n0.124378 0.425115 0.614897 O\n0.624434 0.425154 0.614911 O\n0.042295 0.908209 0.385099 O\n0.542244 0.908202 0.385063 O\n0.051997 0.771014 0.117207 O\n0.552007 0.770941 0.117224 O\n0.114662 0.562310 0.882806 O\n0.614665 0.562398 0.882783 O\n0.291584 0.758208 0.620324 O\n0.791606 0.758200 0.620307 O\n0.375107 0.575129 0.379709 O\n0.875096 0.575128 0.379668 O\n",
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"volume": 440.7910293707859,
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"formula_full": "Li14 Mn10 O24",
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"spacegroup": 2
},
{
"id": "mp-569373",
"created_at": "2022-09-04T14:39:10.742830Z",
"structure_string": "Li16 Zn4 Ge6\n1.0\n8.397848 -3.782528 0.000000\n8.397848 3.782528 0.000000\n6.694135 0.000000 6.326130\nLi Zn Ge\n16 4 6\ndirect\n0.060440 0.060440 0.060440 Li\n0.296833 0.593922 0.956031 Li\n0.560440 0.560440 0.560440 Li\n0.205339 0.907463 0.559246 Li\n0.593922 0.956031 0.296833 Li\n0.059246 0.407463 0.705339 Li\n0.907463 0.559246 0.205339 Li\n0.796833 0.456031 0.093922 Li\n0.956031 0.296833 0.593922 Li\n0.559246 0.205339 0.907463 Li\n0.456031 0.093922 0.796833 Li\n0.705339 0.059246 0.407463 Li\n0.093922 0.796833 0.456031 Li\n0.458225 0.458225 0.458225 Li\n0.958225 0.958225 0.958225 Li\n0.407463 0.705339 0.059246 Li\n0.674783 0.674783 0.674783 Zn\n0.335808 0.335808 0.335808 Zn\n0.835808 0.835808 0.835808 Zn\n0.174783 0.174783 0.174783 Zn\n0.179777 0.502055 0.828450 Ge\n0.679777 0.328450 0.002055 Ge\n0.828450 0.179777 0.502055 Ge\n0.328450 0.002055 0.679777 Ge\n0.002055 0.679777 0.328450 Ge\n0.502055 0.828450 0.179777 Ge\n",
"nsites": 26,
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"elements": [
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],
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"density": 3.3406274185482285,
"density_atomic": 0.06469267045117487,
"volume": 401.900243391913,
"volume_molar": 9.308845527632155,
"formula_full": "Li16 Zn4 Ge6",
"formula_reduced": "Li8Zn2Ge3",
"formula_anonymous": "A2B3C8",
"energy": -72.44201835,
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"updated_at": "2021-11-28T01:34:45.002000Z",
"spacegroup": 161
},
{
"id": "mp-1219053",
"created_at": "2022-09-04T14:39:18.873080Z",
"structure_string": "Sm1 Eu1 S2\n1.0\n4.085963 0.000000 0.000000\n0.000000 4.085963 0.000000\n0.000000 0.000000 5.767219\nSm Eu S\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Sm\n0.000000 0.000000 0.000000 Eu\n0.000000 0.000000 0.500000 S\n0.500000 0.500000 0.000000 S\n",
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"formula_full": "Sm1 Eu1 S2",
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"spacegroup": 123
},
{
"id": "mp-1234791",
"created_at": "2022-09-04T14:39:10.722580Z",
"structure_string": "Sr2 Pr2 Mg1 Fe2 Ru2 O12\n1.0\n-0.001533 -5.680657 0.119308\n-5.468840 -0.001478 0.165393\n0.225757 0.181016 -9.194625\nSr Pr Mg Fe Ru O\n2 2 1 2 2 12\ndirect\n0.533311 0.511622 0.713720 Sr\n0.951374 0.046385 0.246105 Sr\n0.031084 0.953562 0.745183 Pr\n0.420937 0.534277 0.336332 Pr\n0.553051 0.549230 0.031023 Mg\n0.042840 0.469552 0.960905 Fe\n0.491498 0.020555 0.525048 Fe\n0.979628 0.494042 0.508343 Ru\n0.516626 0.015285 0.981244 Ru\n0.977045 0.384748 0.717857 O\n0.451189 0.099319 0.780287 O\n0.998251 0.588599 0.307597 O\n0.539658 0.845395 0.174231 O\n0.214483 0.216606 0.457602 O\n0.776458 0.268024 0.028360 O\n0.764221 0.758096 0.911866 O\n0.259514 0.728803 0.559757 O\n0.755389 0.781114 0.556771 O\n0.283770 0.720220 0.915015 O\n0.310365 0.298650 0.088397 O\n0.696927 0.275440 0.446029 O\n",
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"elements": [
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],
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"density_atomic": 0.07360269897860554,
"volume": 285.31562417438215,
"volume_molar": 8.181956427644705,
"formula_full": "Sr2 Pr2 Mg1 Fe2 Ru2 O12",
"formula_reduced": "Sr2Pr2MgFe2(RuO6)2",
"formula_anonymous": "AB2C2D2E2F12",
"energy": -158.6507494,
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},
{
"id": "mp-714960",
"created_at": "2022-09-04T14:39:10.731175Z",
"structure_string": "V4 O8\n1.0\n-0.071060 0.098145 5.888648\n5.136683 0.099431 2.882900\n-3.400733 4.804309 0.120916\nV O\n4 8\ndirect\n0.500283 0.500050 0.000069 V\n0.499682 0.500237 0.500247 V\n0.000002 0.999740 0.499978 V\n0.499987 0.999948 0.499771 V\n0.267314 0.529884 0.261192 O\n0.261859 0.971241 0.268631 O\n0.267957 0.970387 0.702761 O\n0.702626 0.528667 0.267585 O\n0.297354 0.471465 0.732500 O\n0.731914 0.029687 0.297214 O\n0.738250 0.028625 0.731247 O\n0.732772 0.470069 0.738806 O\n",
"nsites": 12,
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"elements": [
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],
"chemical_system": "O-V",
"density": 3.7406971245046687,
"density_atomic": 0.08148151609800983,
"volume": 147.27266470552453,
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"formula_full": "V4 O8",
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"energy": -103.74599338,
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"updated_at": "2021-11-28T01:34:24.241000Z",
"spacegroup": 141
},
{
"id": "mp-1176139",
"created_at": "2022-09-04T14:39:10.811952Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.109123 0.000000 0.000000\n-0.095227 5.908349 0.000000\n-1.814811 -2.552276 9.546972\nLi Mn Co O\n9 2 5 16\ndirect\n0.498526 0.750563 0.000869 Li\n0.261094 0.374556 0.743732 Li\n0.508559 0.244806 0.995742 Li\n0.241150 0.867550 0.745813 Li\n0.751322 0.127859 0.254019 Li\n0.743739 0.635275 0.257442 Li\n0.997198 0.498331 0.498576 Li\n0.997195 0.006145 0.502631 Li\n0.746626 0.627058 0.749108 Li\n0.002047 0.992672 0.996710 Mn\n0.000379 0.492963 0.994666 Mn\n0.503760 0.261308 0.505272 Co\n0.246673 0.876190 0.250051 Co\n0.752842 0.120999 0.749926 Co\n0.498000 0.751051 0.509126 Co\n0.255440 0.376656 0.252018 Co\n0.349765 0.053369 0.127859 O\n0.116215 0.702806 0.891881 O\n0.358189 0.541864 0.122313 O\n0.105163 0.160266 0.870589 O\n0.617505 0.448905 0.381253 O\n0.587096 0.936170 0.374254 O\n0.849965 0.848474 0.633399 O\n0.847291 0.294894 0.628434 O\n0.657166 0.408547 0.867638 O\n0.403633 0.067186 0.631707 O\n0.658922 0.951277 0.875086 O\n0.370443 0.567740 0.614876 O\n0.895406 0.827273 0.125386 O\n0.898744 0.290190 0.110188 O\n0.142954 0.204410 0.376193 O\n0.136992 0.692650 0.363243 O\n",
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],
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"formula_full": "Li9 Mn2 Co5 O16",
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{
"id": "mp-1188347",
"created_at": "2022-09-04T14:39:10.896059Z",
"structure_string": "C12 N8\n1.0\n5.085362 0.000000 0.000000\n0.000000 5.085362 0.000000\n0.000000 0.000000 5.085362\nC N\n12 8\ndirect\n0.503235 0.844052 0.155948 C\n0.844052 0.844052 0.496765 C\n0.844052 0.503235 0.155948 C\n0.503235 0.155948 0.844052 C\n0.844052 0.155948 0.503235 C\n0.844052 0.496765 0.844052 C\n0.496765 0.844052 0.844052 C\n0.155948 0.844052 0.503235 C\n0.155948 0.503235 0.844052 C\n0.496765 0.155948 0.155948 C\n0.155948 0.155948 0.496765 C\n0.155948 0.496765 0.155948 C\n0.754682 0.754682 0.245318 N\n0.754682 0.245318 0.754682 N\n0.245318 0.754682 0.754682 N\n0.245318 0.245318 0.245318 N\n0.269684 0.269684 0.730316 N\n0.269684 0.730316 0.269684 N\n0.730316 0.269684 0.269684 N\n0.730316 0.730316 0.730316 N\n",
"nsites": 20,
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"formula_full": "C12 N8",
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"spacegroup": 215
},
{
"id": "mp-1176310",
"created_at": "2022-09-04T14:39:10.915964Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n4.882663 -0.129311 1.438338\n2.346284 7.378734 -0.566424\n-0.304760 -0.150860 7.756027\nLi Mn Co O\n9 2 5 16\ndirect\n0.983351 0.139455 0.389455 Li\n0.016649 0.610545 0.860545 Li\n0.501065 0.013171 0.511236 Li\n0.498935 0.488764 0.986829 Li\n0.000000 0.875000 0.625000 Li\n0.000000 0.375000 0.125000 Li\n0.498935 0.736829 0.738764 Li\n0.501065 0.261236 0.263171 Li\n0.500000 0.375000 0.625000 Li\n0.000000 0.001918 0.998082 Mn\n0.000000 0.748082 0.251918 Mn\n0.000000 0.496068 0.503932 Co\n0.500000 0.875000 0.125000 Co\n0.000000 0.253932 0.746068 Co\n0.500000 0.622601 0.377399 Co\n0.500000 0.127399 0.872601 Co\n0.752878 0.983335 0.233335 O\n0.772373 0.498373 0.748373 O\n0.252918 0.855544 0.350670 O\n0.256847 0.352479 0.872655 O\n0.769551 0.751037 0.485024 O\n0.769551 0.235024 0.001037 O\n0.256847 0.622655 0.602479 O\n0.252918 0.100670 0.105544 O\n0.227627 0.251627 0.501627 O\n0.247122 0.766665 0.016665 O\n0.743153 0.127345 0.647521 O\n0.747082 0.649330 0.144456 O\n0.230449 0.998963 0.764976 O\n0.230449 0.514976 0.248963 O\n0.747082 0.894456 0.899330 O\n0.743153 0.397521 0.377345 O\n",
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"volume": 284.0721137506462,
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"formula_full": "Li9 Mn2 Co5 O16",
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{
"id": "mp-770210",
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"structure_string": "Ca4 Y8 O16\n1.0\n3.383354 0.000000 0.000000\n0.000000 9.976185 0.000000\n0.000000 0.000000 11.829115\nCa Y O\n4 8 16\ndirect\n0.750000 0.249154 0.648815 Ca\n0.250000 0.250846 0.148815 Ca\n0.750000 0.749154 0.851185 Ca\n0.250000 0.750846 0.351185 Ca\n0.750000 0.079005 0.388891 Y\n0.750000 0.077179 0.886079 Y\n0.250000 0.422821 0.386079 Y\n0.250000 0.420995 0.888891 Y\n0.750000 0.579005 0.111109 Y\n0.750000 0.577179 0.613921 Y\n0.250000 0.922821 0.113921 Y\n0.250000 0.920995 0.611109 Y\n0.250000 0.021146 0.282627 O\n0.750000 0.079417 0.078652 O\n0.250000 0.131930 0.523913 O\n0.250000 0.210423 0.813732 O\n0.750000 0.289577 0.313732 O\n0.750000 0.368070 0.023913 O\n0.250000 0.420583 0.578652 O\n0.750000 0.478854 0.782627 O\n0.250000 0.521146 0.217373 O\n0.750000 0.579417 0.421348 O\n0.250000 0.631930 0.976087 O\n0.250000 0.710423 0.686268 O\n0.750000 0.789577 0.186268 O\n0.750000 0.868070 0.476087 O\n0.250000 0.920583 0.921348 O\n0.750000 0.978854 0.717373 O\n",
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{
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"elements": [
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],
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"formula_full": "Na1 Ac1 Te2",
"formula_reduced": "NaAcTe2",
"formula_anonymous": "ABC2",
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"total_magnetization": 4.1e-06,
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"updated_at": "2021-11-28T01:34:35.309000Z",
"spacegroup": 225
},
{
"id": "mp-1866196",
"created_at": "2022-09-04T14:39:10.933664Z",
"structure_string": "Ca2 Cr4 O10\n1.0\n3.966942 0.000000 0.000000\n-1.983470 5.498425 0.000000\n0.000000 0.000000 10.816388\nCa Cr O\n2 4 10\ndirect\n0.905448 0.810894 0.750000 Ca\n0.094553 0.189107 0.250000 Ca\n0.210360 0.420719 0.594242 Cr\n0.789641 0.579282 0.405757 Cr\n0.789641 0.579282 0.094243 Cr\n0.210360 0.420719 0.905758 Cr\n0.702571 0.405140 0.250000 O\n0.297430 0.594861 0.750000 O\n0.251719 0.503436 0.075156 O\n0.748283 0.496565 0.924844 O\n0.748283 0.496565 0.575156 O\n0.251719 0.503436 0.424843 O\n0.059285 0.118567 0.614249 O\n0.940715 0.881432 0.385751 O\n0.059285 0.118567 0.885751 O\n0.940715 0.881432 0.114250 O\n",
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"elements": [
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],
"chemical_system": "Ca-Cr-O",
"density": 3.1541400016459926,
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"volume": 235.92633107567136,
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"formula_full": "Ca2 Cr4 O10",
"formula_reduced": "CaCr2O5",
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},
{
"id": "mp-1035407",
"created_at": "2022-09-04T14:39:10.747592Z",
"structure_string": "Rb1 Li1 Mg14 O15\n1.0\n8.494316 0.000000 0.000000\n0.000000 8.755519 0.000000\n0.000000 0.000000 4.361565\nRb Li Mg O\n1 1 14 15\ndirect\n0.091602 0.500000 -0.000000 Rb\n0.983306 -0.000000 -0.000000 Li\n0.502693 -0.000000 -0.000000 Mg\n0.522129 0.500000 -0.000000 Mg\n0.992948 0.237270 0.500000 Mg\n0.992948 0.762730 0.500000 Mg\n0.497066 0.251135 0.500000 Mg\n0.497066 0.748865 0.500000 Mg\n0.240896 -0.000000 0.500000 Mg\n0.250867 0.500000 0.500000 Mg\n0.752579 -0.000000 0.500000 Mg\n0.764465 0.500000 0.500000 Mg\n0.238848 0.215433 -0.000000 Mg\n0.238848 0.784567 -0.000000 Mg\n0.761752 0.249812 -0.000000 Mg\n0.761752 0.750188 -0.000000 Mg\n0.266062 -0.000000 -0.000000 O\n0.734535 -0.000000 -0.000000 O\n0.747307 0.500000 -0.000000 O\n0.244645 0.261387 0.500000 O\n0.244645 0.738613 0.500000 O\n0.743365 0.250549 0.500000 O\n0.743365 0.749451 0.500000 O\n0.000571 -0.000000 0.500000 O\n0.997019 0.500000 0.500000 O\n0.492062 -0.000000 0.500000 O\n0.484797 0.500000 0.500000 O\n0.000669 0.229028 0.000000 O\n0.000669 0.770972 -0.000000 O\n0.480261 0.265337 -0.000000 O\n0.480261 0.734663 -0.000000 O\n",
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"nelements": 4,
"elements": [
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],
"chemical_system": "Li-Mg-O-Rb",
"density": 3.443486386648888,
"density_atomic": 0.09556723844507381,
"volume": 324.3789451739458,
"volume_molar": 6.301469894896208,
"formula_full": "Rb1 Li1 Mg14 O15",
"formula_reduced": "RbLiMg14O15",
"formula_anonymous": "ABC14D15",
"energy": -183.08021128,
"energy_per_atom": -5.905813267096773,
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"updated_at": "2021-11-28T01:34:37.104000Z",
"spacegroup": 25
}
]
}