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{
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{
"id": "mp-1326188",
"created_at": "2022-09-04T14:48:06.459507Z",
"structure_string": "Fe20 Ni10 O40\n1.0\n-5.982647 0.000000 0.000000\n2.976207 5.195461 0.000000\n-0.053844 -3.360360 -24.400438\nFe Ni O\n20 10 40\ndirect\n0.352380 0.650995 0.050822 Fe\n0.371051 0.123367 0.124509 Fe\n0.876401 0.123835 0.124418 Fe\n0.795907 0.190248 0.401303 Fe\n0.752721 0.255386 0.250412 Fe\n0.876567 0.628494 0.124508 Fe\n0.152440 0.857663 0.448454 Fe\n0.074651 0.924431 0.224993 Fe\n0.196705 0.790899 0.601668 Fe\n0.277325 0.230065 0.324535 Fe\n0.594616 0.390299 0.799837 Fe\n0.554516 0.459764 0.649424 Fe\n0.474678 0.526394 0.425373 Fe\n0.674737 0.824658 0.525073 Fe\n0.876046 0.126082 0.625160 Fe\n0.957285 0.055571 0.849153 Fe\n0.074995 0.425021 0.725493 Fe\n0.481579 0.525189 0.926918 Fe\n0.274152 0.721384 0.824536 Fe\n0.480222 0.029068 0.926597 Fe\n0.995693 0.998758 0.998252 Ni\n0.401619 0.600849 0.201794 Ni\n0.675028 0.325197 0.023904 Ni\n0.773535 0.724012 0.324636 Ni\n0.275054 0.723992 0.324623 Ni\n0.174901 0.324923 0.524921 Ni\n0.674872 0.324953 0.524898 Ni\n0.573550 0.923770 0.725526 Ni\n0.075596 0.923384 0.725676 Ni\n0.972770 0.524012 0.926084 Ni\n0.533178 0.988392 0.078714 O\n0.533782 0.465538 0.078769 O\n0.723579 0.278404 0.169864 O\n0.012285 0.467019 0.078515 O\n0.934600 0.595790 0.272943 O\n0.749871 0.791095 0.172510 O\n0.213629 0.791117 0.172431 O\n0.126818 0.884863 0.369946 O\n0.024548 0.971461 0.080268 O\n0.939286 0.072905 0.274256 O\n0.407436 0.072292 0.274131 O\n0.209008 0.247439 0.171586 O\n0.336029 0.196500 0.474593 O\n0.139616 0.377406 0.374764 O\n0.612356 0.377285 0.374810 O\n0.532373 0.495046 0.570108 O\n0.424280 0.566689 0.281008 O\n0.331765 0.668432 0.474574 O\n0.808245 0.671486 0.475311 O\n0.614595 0.854655 0.375186 O\n0.542084 0.979251 0.574979 O\n0.735926 0.796057 0.675505 O\n0.018715 0.982423 0.575810 O\n0.817140 0.153662 0.480238 O\n0.931172 0.091465 0.770775 O\n0.743395 0.275772 0.676804 O\n0.207501 0.278094 0.677148 O\n0.013789 0.453746 0.575054 O\n0.143901 0.402866 0.874397 O\n0.949875 0.574407 0.774474 O\n0.402133 0.575833 0.774381 O\n0.219125 0.757182 0.680749 O\n0.328782 0.678886 0.972846 O\n0.141867 0.865463 0.873890 O\n0.601561 0.861736 0.874719 O\n0.411326 0.045984 0.776815 O\n0.346255 0.188607 0.970463 O\n0.804371 0.180512 0.972564 O\n0.618641 0.369979 0.877495 O\n0.803567 0.651601 0.973104 O\n",
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"elements": [
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"Ni",
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],
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"density_atomic": 0.09229601499778121,
"volume": 758.4292778153292,
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"formula_full": "Fe20 Ni10 O40",
"formula_reduced": "Fe2NiO4",
"formula_anonymous": "AB2C4",
"energy": -441.88405432,
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"updated_at": "2021-11-28T01:38:32.522000Z",
"spacegroup": 1
},
{
"id": "mp-720876",
"created_at": "2022-09-04T14:48:06.467986Z",
"structure_string": "Cs4 Cu2 H24 S4 O28\n1.0\n12.367520 0.000000 0.000000\n0.000000 6.820139 0.000000\n0.000000 3.442188 9.857062\nCs Cu H S O\n4 2 24 4 28\ndirect\n0.144824 0.681474 0.608764 Cs\n0.644824 0.318526 0.891236 Cs\n0.855176 0.318526 0.391236 Cs\n0.355176 0.681474 0.108764 Cs\n0.500000 0.000000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.406909 0.694563 0.637158 H\n0.906909 0.305437 0.862842 H\n0.593091 0.305437 0.362842 H\n0.093091 0.694563 0.137158 H\n0.375169 0.891382 0.717564 H\n0.875169 0.108618 0.782436 H\n0.624831 0.108618 0.282436 H\n0.124831 0.891382 0.217564 H\n0.571799 0.980135 0.186554 H\n0.071799 0.019865 0.313446 H\n0.428201 0.019865 0.813446 H\n0.928201 0.980135 0.686554 H\n0.215519 0.067730 0.316158 H\n0.715519 0.932270 0.183842 H\n0.784481 0.932270 0.683842 H\n0.284481 0.067730 0.816158 H\n0.563704 0.689839 0.400713 H\n0.063704 0.310161 0.099287 H\n0.436296 0.310161 0.599287 H\n0.936296 0.689839 0.900713 H\n0.631428 0.677378 0.529173 H\n0.131428 0.322622 0.970827 H\n0.368572 0.322622 0.470827 H\n0.868572 0.677378 0.029173 H\n0.326883 0.325457 0.877736 S\n0.826883 0.674543 0.622264 S\n0.673117 0.674543 0.122264 S\n0.173117 0.325457 0.377736 S\n0.261910 0.490595 0.902057 O\n0.761910 0.509405 0.597943 O\n0.738090 0.509405 0.097943 O\n0.238090 0.490595 0.402057 O\n0.383427 0.191969 0.998900 O\n0.883427 0.808031 0.501100 O\n0.616573 0.808031 0.001100 O\n0.116573 0.191969 0.498900 O\n0.403985 0.402522 0.761655 O\n0.903985 0.597478 0.738345 O\n0.596015 0.597478 0.238345 O\n0.096015 0.402522 0.261655 O\n0.366651 0.932347 0.810792 O\n0.866651 0.067653 0.689208 O\n0.633349 0.067653 0.189208 O\n0.133349 0.932347 0.310792 O\n0.387305 0.842344 0.603900 O\n0.887305 0.157656 0.896100 O\n0.612695 0.157656 0.396100 O\n0.112695 0.842344 0.103900 O\n0.261441 0.193657 0.333232 O\n0.761441 0.806343 0.166768 O\n0.738559 0.806343 0.666768 O\n0.238559 0.193657 0.833232 O\n0.559545 0.718250 0.487109 O\n0.059545 0.281750 0.012891 O\n0.440455 0.281750 0.512891 O\n0.940455 0.718250 0.987109 O\n",
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"elements": [
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],
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"density": 2.514793868005733,
"density_atomic": 0.07457072301351732,
"volume": 831.4254910571452,
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"formula_full": "Cs4 Cu2 H24 S4 O28",
"formula_reduced": "Cs2CuH12(SO7)2",
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"energy": -340.47574766,
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"updated_at": "2021-11-28T01:38:25.260000Z",
"spacegroup": 14
},
{
"id": "mp-1195649",
"created_at": "2022-09-04T14:48:06.944123Z",
"structure_string": "Mn4 B8 H32\n1.0\n0.000000 5.027091 6.682496\n4.922312 0.000000 6.682496\n4.922312 5.027091 0.000000\nMn B H\n4 8 32\ndirect\n0.719873 0.719873 0.280127 Mn\n0.280127 0.280127 0.719873 Mn\n0.530127 0.530127 0.969873 Mn\n0.969873 0.969873 0.530127 Mn\n0.865174 0.334506 0.329177 B\n0.334506 0.865174 0.471143 B\n0.471143 0.329177 0.334506 B\n0.329177 0.471143 0.865174 B\n0.384826 0.915494 0.920823 B\n0.915494 0.384826 0.778857 B\n0.778857 0.920823 0.915494 B\n0.920823 0.778857 0.384826 B\n0.949940 0.189107 0.238748 H\n0.189107 0.949940 0.622206 H\n0.622206 0.238748 0.189107 H\n0.238748 0.622206 0.949940 H\n0.300060 0.060893 0.011252 H\n0.060893 0.300060 0.627794 H\n0.627794 0.011252 0.060893 H\n0.011252 0.627794 0.300060 H\n0.279032 0.347322 0.994207 H\n0.347322 0.279032 0.379439 H\n0.379439 0.994207 0.347322 H\n0.994207 0.379439 0.279032 H\n0.970968 0.902678 0.255793 H\n0.902678 0.970968 0.870561 H\n0.870561 0.255793 0.902678 H\n0.255793 0.870561 0.970968 H\n0.526743 0.374973 0.811837 H\n0.374973 0.526743 0.286447 H\n0.286447 0.811837 0.374973 H\n0.811837 0.286447 0.526743 H\n0.723257 0.875027 0.438163 H\n0.875027 0.723257 0.963553 H\n0.963553 0.438163 0.875027 H\n0.438163 0.963553 0.723257 H\n0.699471 0.484656 0.263699 H\n0.484656 0.699471 0.552175 H\n0.552175 0.263699 0.484656 H\n0.263699 0.552175 0.699471 H\n0.550529 0.765344 0.986301 H\n0.765344 0.550529 0.697825 H\n0.697825 0.986301 0.765344 H\n0.986301 0.697825 0.550529 H\n",
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],
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"density": 1.6995964609622114,
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"volume": 330.71552892716625,
"volume_molar": 4.5263987879937435,
"formula_full": "Mn4 B8 H32",
"formula_reduced": "Mn(BH4)2",
"formula_anonymous": "AB2C8",
"energy": -203.63327965,
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},
{
"id": "mp-1228909",
"created_at": "2022-09-04T14:48:07.055800Z",
"structure_string": "Al3 Si1 Pd4\n1.0\n3.438893 -3.474753 0.000000\n3.438893 3.474753 0.000000\n-0.072094 0.000000 4.888220\nAl Si Pd\n3 1 4\ndirect\n0.342315 0.157367 0.650096 Al\n0.157367 0.650096 0.342315 Al\n0.650096 0.342315 0.157367 Al\n0.843705 0.843705 0.843705 Si\n0.143432 0.143432 0.143432 Pd\n0.655440 0.851448 0.356197 Pd\n0.851448 0.356197 0.655440 Pd\n0.356197 0.655440 0.851448 Pd\n",
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"elements": [
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],
"chemical_system": "Al-Pd-Si",
"density": 7.600534887620268,
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"volume": 116.82165133382001,
"volume_molar": 8.793955351848824,
"formula_full": "Al3 Si1 Pd4",
"formula_reduced": "Al3SiPd4",
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"energy": -43.95267445,
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{
"id": "mp-1044413",
"created_at": "2022-09-04T14:48:06.329121Z",
"structure_string": "Zn4 Fe4 Bi4 O20\n1.0\n10.499317 0.000000 0.000000\n0.000000 5.349085 0.000000\n0.000000 2.761627 8.066957\nZn Fe Bi O\n4 4 4 20\ndirect\n0.099469 0.527747 0.837274 Zn\n0.900531 0.472253 0.162726 Zn\n0.599469 0.472253 0.662726 Zn\n0.400531 0.527747 0.337274 Zn\n0.387558 0.134837 0.058468 Fe\n0.612442 0.865163 0.941532 Fe\n0.887558 0.865163 0.441532 Fe\n0.112442 0.134837 0.558468 Fe\n0.896704 0.036015 0.842687 Bi\n0.103296 0.963985 0.157313 Bi\n0.603296 0.036015 0.342687 Bi\n0.396704 0.963985 0.657313 Bi\n0.953321 0.869087 0.653877 O\n0.028567 0.324378 0.690486 O\n0.790826 0.182475 0.304498 O\n0.456473 0.761890 0.483846 O\n0.719043 0.716294 0.496770 O\n0.780957 0.716294 0.996770 O\n0.471433 0.324378 0.190486 O\n0.528567 0.675622 0.809514 O\n0.543527 0.238110 0.516154 O\n0.453321 0.130913 0.846123 O\n0.280957 0.283706 0.503230 O\n0.046679 0.130913 0.346123 O\n0.546679 0.869087 0.153877 O\n0.219043 0.283706 0.003230 O\n0.956473 0.238110 0.016154 O\n0.043527 0.761890 0.983846 O\n0.209174 0.817525 0.695502 O\n0.971433 0.675622 0.309514 O\n0.290826 0.817525 0.195502 O\n0.709174 0.182475 0.804498 O\n",
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"density": 6.014336159523208,
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"formula_full": "Zn4 Fe4 Bi4 O20",
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"spacegroup": 14
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{
"id": "mp-753075",
"created_at": "2022-09-04T14:48:06.467226Z",
"structure_string": "Li12 Mn2 O9\n1.0\n5.761570 0.136467 -0.115429\n-2.763993 4.953627 0.143102\n-0.159941 0.139806 8.159661\nLi Mn O\n12 2 9\ndirect\n0.060393 0.700005 0.918658 Li\n0.288285 0.953468 0.580283 Li\n0.063655 0.346486 0.572792 Li\n0.037500 0.026558 0.261240 Li\n0.971294 0.997335 0.772025 Li\n0.320871 0.365650 0.918059 Li\n0.624821 0.681366 0.583094 Li\n0.375950 0.034821 0.088925 Li\n0.704233 0.714480 0.068825 Li\n0.923873 0.622088 0.402640 Li\n0.668529 0.068552 0.396830 Li\n0.939348 0.293113 0.078286 Li\n0.330518 0.619890 0.273211 Mn\n0.669239 0.301487 0.758799 Mn\n0.292089 0.919629 0.348254 O\n0.995488 0.344097 0.322850 O\n0.038860 0.020324 0.007834 O\n0.325373 0.647796 0.036522 O\n0.334361 0.285874 0.683042 O\n0.687083 0.745595 0.326019 O\n0.677155 0.383139 0.978983 O\n0.958340 0.638765 0.669208 O\n0.701134 0.047014 0.634247 O\n",
"nsites": 23,
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"formula_full": "Li12 Mn2 O9",
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"energy": -132.36627938,
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"spacegroup": 1
},
{
"id": "mp-1218461",
"created_at": "2022-09-04T14:48:06.491533Z",
"structure_string": "Sr3 Fe1 Ru1 O7\n1.0\n-1.947869 1.947869 10.602406\n1.947869 -1.947869 10.602406\n1.947869 1.947869 -10.602406\nSr Fe Ru O\n3 1 1 7\ndirect\n0.688967 0.688967 0.000000 Sr\n0.317033 0.317033 0.000000 Sr\n0.488976 0.488976 0.000000 Sr\n0.897682 0.897682 0.000000 Fe\n0.096959 0.096959 0.000000 Ru\n0.905299 0.405299 0.500000 O\n0.405299 0.905299 0.500000 O\n0.098756 0.598756 0.500000 O\n0.598756 0.098756 0.500000 O\n0.802987 0.802987 0.000000 O\n0.195206 0.195206 0.000000 O\n0.004080 0.004080 0.000000 O\n",
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"volume": 160.91032570482895,
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"formula_full": "Sr3 Fe1 Ru1 O7",
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"formula_anonymous": "ABC3D7",
"energy": -86.32026238,
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"spacegroup": 107
},
{
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