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{
"id": "mp-983426",
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{
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"formula_full": "Na4 Zn6 Se8",
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{
"id": "mp-10223",
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"structure_string": "Na4 Pd2 S4\n1.0\n1.794774 -5.223613 0.000000\n1.794774 5.223613 0.000000\n0.000000 0.000000 10.980503\nNa Pd S\n4 2 4\ndirect\n0.569955 0.430045 0.876430 Na\n0.430045 0.569955 0.376430 Na\n0.172055 0.827945 0.588091 Na\n0.827945 0.172055 0.088091 Na\n0.866398 0.133602 0.751112 Pd\n0.133602 0.866398 0.251112 Pd\n0.451850 0.548150 0.634366 S\n0.548150 0.451850 0.134366 S\n0.282659 0.717341 0.870001 S\n0.717341 0.282659 0.370001 S\n",
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"formula_full": "Na4 Pd2 S4",
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"spacegroup": 36
},
{
"id": "mp-1224726",
"created_at": "2022-09-04T14:39:35.235856Z",
"structure_string": "Gd3 Bi1 Ru4 O14\n1.0\n6.340629 -3.647718 0.000000\n6.340629 3.647718 0.000000\n4.242122 0.000000 5.959347\nGd Bi Ru O\n3 1 4 14\ndirect\n0.500000 0.000000 0.500000 Gd\n0.000000 0.500000 0.500000 Gd\n0.500000 0.500000 0.000000 Gd\n0.500000 0.500000 0.500000 Bi\n0.000000 0.000000 0.000000 Ru\n0.000000 0.500000 0.000000 Ru\n0.500000 0.000000 0.000000 Ru\n0.000000 0.000000 0.500000 Ru\n0.918765 0.918765 0.331182 O\n0.331182 0.918765 0.918765 O\n0.918765 0.331182 0.918765 O\n0.329997 0.329997 0.919782 O\n0.919782 0.329997 0.329997 O\n0.329997 0.919782 0.329997 O\n0.081235 0.081235 0.668818 O\n0.668818 0.081235 0.081235 O\n0.081235 0.668818 0.081235 O\n0.670003 0.670003 0.080218 O\n0.080218 0.670003 0.670003 O\n0.670003 0.080218 0.670003 O\n0.626718 0.626718 0.626718 O\n0.373282 0.373282 0.373282 O\n",
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"density": 7.885098788568382,
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"volume": 275.66540604524,
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"formula_full": "Gd3 Bi1 Ru4 O14",
"formula_reduced": "Gd3Bi(Ru2O7)2",
"formula_anonymous": "AB3C4D14",
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{
"id": "mp-627993",
"created_at": "2022-09-04T14:39:35.236772Z",
"structure_string": "Li4 V8 O20\n1.0\n3.648638 0.000000 0.000000\n0.000000 9.717926 0.000000\n0.000000 0.000000 11.398681\nLi V O\n4 8 20\ndirect\n0.122977 0.896542 0.250000 Li\n0.377023 0.396542 0.250000 Li\n0.877023 0.103458 0.750000 Li\n0.622977 0.603458 0.750000 Li\n0.849067 0.197082 0.099956 V\n0.349067 0.302918 0.900044 V\n0.650933 0.697082 0.400044 V\n0.349067 0.302918 0.599956 V\n0.150933 0.802918 0.900044 V\n0.849067 0.197082 0.400044 V\n0.150933 0.802918 0.599956 V\n0.650933 0.697082 0.099956 V\n0.347370 0.256205 0.428246 O\n0.645929 0.529761 0.377081 O\n0.145929 0.970239 0.877081 O\n0.145929 0.970239 0.622919 O\n0.144651 0.728353 0.750000 O\n0.355349 0.228353 0.750000 O\n0.152630 0.756205 0.071754 O\n0.644651 0.771647 0.250000 O\n0.354071 0.470239 0.877081 O\n0.854071 0.029761 0.377081 O\n0.855349 0.271647 0.250000 O\n0.347370 0.256205 0.071754 O\n0.652630 0.743795 0.928246 O\n0.854071 0.029761 0.122919 O\n0.645929 0.529761 0.122919 O\n0.847370 0.243795 0.928246 O\n0.152630 0.756205 0.428246 O\n0.354071 0.470239 0.622919 O\n0.652630 0.743795 0.571754 O\n0.847370 0.243795 0.571754 O\n",
"nsites": 32,
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"elements": [
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"V",
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],
"chemical_system": "Li-O-V",
"density": 3.103133199500813,
"density_atomic": 0.0791755363264936,
"volume": 404.16524452758534,
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"formula_full": "Li4 V8 O20",
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"formula_anonymous": "AB2C5",
"energy": -255.5587299,
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"updated_at": "2021-11-28T01:34:29.967000Z",
"spacegroup": 62
},
{
"id": "mp-978842",
"created_at": "2022-09-04T14:39:35.249222Z",
"structure_string": "Sr1 Ca1 O3\n1.0\n4.376349 0.000000 0.000000\n0.000000 4.376349 0.000000\n0.000000 0.000000 4.376349\nSr Ca O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Sr\n0.500000 0.500000 0.500000 Ca\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 5,
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"elements": [
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"formula_full": "Sr1 Ca1 O3",
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"energy": -29.43082354,
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"updated_at": "2021-11-28T01:34:23.475000Z",
"spacegroup": 221
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{
"id": "mp-1201246",
"created_at": "2022-09-04T14:39:35.283816Z",
"structure_string": "Na2 Li4 Ru12 O24\n1.0\n0.026652 0.011363 5.624114\n-9.510457 0.002068 -0.066595\n4.755883 -8.212422 -2.723156\nNa Li Ru O\n2 4 12 24\ndirect\n0.752623 0.984894 0.001110 Na\n0.247377 0.015106 0.998890 Na\n0.964397 0.328914 0.664813 Li\n0.035603 0.671086 0.335187 Li\n0.473632 0.338648 0.668041 Li\n0.526368 0.661352 0.331959 Li\n0.826378 0.335361 0.358351 Ru\n0.173622 0.664639 0.641649 Ru\n0.281907 0.344749 0.361391 Ru\n0.718093 0.655251 0.638609 Ru\n0.860385 0.362670 0.018822 Ru\n0.139615 0.637330 0.981178 Ru\n0.406042 0.355944 0.020280 Ru\n0.593958 0.644056 0.979720 Ru\n0.523185 0.985420 0.340032 Ru\n0.476815 0.014580 0.659968 Ru\n0.067771 0.976032 0.340169 Ru\n0.932229 0.023968 0.659831 Ru\n0.180074 0.120168 0.594317 O\n0.819926 0.879832 0.405683 O\n0.665740 0.142577 0.593781 O\n0.334260 0.857423 0.406219 O\n0.421942 0.828073 0.098173 O\n0.578058 0.171927 0.901827 O\n0.928576 0.796502 0.097729 O\n0.071424 0.203498 0.902271 O\n0.744663 0.897333 0.722739 O\n0.255337 0.102667 0.277261 O\n0.216751 0.902563 0.698642 O\n0.783249 0.097437 0.301358 O\n0.479371 0.298224 0.202915 O\n0.520629 0.701776 0.797085 O\n0.959314 0.276386 0.174254 O\n0.040686 0.723614 0.825746 O\n0.143609 0.412704 0.551657 O\n0.856391 0.587296 0.448343 O\n0.637074 0.401117 0.525787 O\n0.362926 0.598883 0.474213 O\n0.313997 0.448601 0.863397 O\n0.686003 0.551399 0.136603 O\n0.808025 0.473784 0.874884 O\n0.191975 0.526216 0.125116 O\n",
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"formula_full": "Na2 Li4 Ru12 O24",
"formula_reduced": "NaLi2(RuO2)6",
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{
"id": "mp-676840",
"created_at": "2022-09-04T14:39:35.309381Z",
"structure_string": "Ag26 Pb12 O36\n1.0\n6.002268 0.000000 0.000000\n-0.068819 10.397572 0.000000\n-0.014284 -0.090441 19.466112\nAg Pb O\n26 12 36\ndirect\n0.001340 0.998410 0.411180 Ag\n0.994351 0.006076 0.744380 Ag\n0.250703 0.749318 0.000261 Ag\n0.486035 0.499791 0.254972 Ag\n0.493707 0.505893 0.744243 Ag\n0.752096 0.750209 0.000741 Ag\n0.749128 0.747348 0.334711 Ag\n0.750834 0.750493 0.666381 Ag\n0.000065 0.499690 0.999065 Ag\n0.999990 0.499955 0.666731 Ag\n0.002472 0.999859 0.255323 Ag\n0.007501 0.993977 0.587828 Ag\n0.997595 0.001629 0.919901 Ag\n0.249706 0.746709 0.332614 Ag\n0.251235 0.250548 0.999447 Ag\n0.248755 0.250170 0.665944 Ag\n0.249604 0.253070 0.333532 Ag\n0.498189 0.500141 0.077788 Ag\n0.508421 0.493739 0.588060 Ag\n0.514091 0.498447 0.412695 Ag\n0.499373 0.501533 0.922042 Ag\n0.496689 0.999626 0.000107 Ag\n0.499248 0.000334 0.334394 Ag\n0.499516 0.000171 0.666519 Ag\n0.750005 0.253039 0.333868 Ag\n0.751637 0.249574 0.001512 Ag\n0.492598 0.832325 0.502216 Pb\n0.504689 0.834839 0.164990 Pb\n0.497923 0.830394 0.831387 Pb\n0.998776 0.664696 0.167881 Pb\n0.005223 0.666613 0.831039 Pb\n0.000226 0.665898 0.500306 Pb\n0.000099 0.335351 0.167967 Pb\n0.992832 0.337800 0.500418 Pb\n0.997807 0.330028 0.830922 Pb\n0.502867 0.165044 0.164977 Pb\n0.500648 0.171016 0.502420 Pb\n0.505249 0.166318 0.831330 Pb\n0.311142 0.687573 0.103095 O\n0.312720 0.686855 0.771074 O\n0.313318 0.685102 0.434836 O\n0.625830 0.001421 0.564215 O\n0.625560 0.000694 0.231127 O\n0.619867 0.997867 0.896594 O\n0.685026 0.687350 0.231571 O\n0.684211 0.688030 0.564146 O\n0.694555 0.689297 0.896359 O\n0.812717 0.805021 0.104300 O\n0.805284 0.812278 0.437673 O\n0.814924 0.812597 0.769170 O\n0.812171 0.193958 0.104436 O\n0.811543 0.187117 0.435595 O\n0.811750 0.186623 0.770859 O\n0.873675 0.499301 0.101798 O\n0.877823 0.503000 0.438661 O\n0.872338 0.498265 0.769078 O\n0.122865 0.500781 0.227964 O\n0.130146 0.501598 0.565317 O\n0.122056 0.497776 0.895415 O\n0.192375 0.812546 0.230073 O\n0.182675 0.811020 0.560984 O\n0.187337 0.813220 0.897864 O\n0.192106 0.188449 0.230143 O\n0.181200 0.189143 0.563063 O\n0.193140 0.188133 0.895769 O\n0.311355 0.311406 0.103051 O\n0.307171 0.313909 0.437025 O\n0.315216 0.312054 0.768966 O\n0.382950 0.999190 0.103045 O\n0.377504 0.002547 0.438210 O\n0.373573 0.998104 0.769049 O\n0.685026 0.313686 0.231513 O\n0.688634 0.312069 0.562827 O\n0.688992 0.311952 0.898408 O\n",
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"formula_full": "Ag26 Pb12 O36",
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{
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"structure_string": "Dy4 Te7\n1.0\n4.363639 0.000000 0.000000\n0.000000 4.363639 0.000000\n0.000000 0.000000 17.575403\nDy Te\n4 7\ndirect\n0.500000 0.000000 0.362035 Dy\n0.500000 0.000000 0.871947 Dy\n0.000000 0.500000 0.128053 Dy\n0.000000 0.500000 0.637965 Dy\n0.500000 0.000000 0.180074 Te\n0.500000 0.000000 0.689978 Te\n0.000000 0.500000 0.310022 Te\n0.000000 0.500000 0.819926 Te\n0.500000 0.500000 0.500000 Te\n0.000000 0.000000 0.000000 Te\n0.000000 0.000000 0.500000 Te\n",
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"formula_full": "Dy4 Te7",
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"energy": -56.97838982,
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{
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{
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"structure_string": "Ca20 Cr12 O48\n1.0\n6.801102 0.000000 0.000000\n0.000000 10.416973 0.000000\n0.000000 0.000000 16.220686\nCa Cr O\n20 12 48\ndirect\n0.038912 0.676805 0.250000 Ca\n0.538912 0.823195 0.250000 Ca\n0.961088 0.323195 0.750000 Ca\n0.461088 0.176805 0.750000 Ca\n0.625352 0.433388 0.907476 Ca\n0.125352 0.066612 0.592524 Ca\n0.374648 0.566612 0.407476 Ca\n0.874648 0.933388 0.092524 Ca\n0.374648 0.566612 0.092524 Ca\n0.874648 0.933388 0.407476 Ca\n0.625352 0.433388 0.592524 Ca\n0.125352 0.066612 0.907476 Ca\n0.680642 0.833598 0.893633 Ca\n0.180642 0.666402 0.606367 Ca\n0.319358 0.166402 0.393633 Ca\n0.819358 0.333598 0.106367 Ca\n0.319358 0.166402 0.106367 Ca\n0.819358 0.333598 0.393633 Ca\n0.680642 0.833598 0.606367 Ca\n0.180642 0.666402 0.893633 Ca\n0.361138 0.870345 0.071502 Cr\n0.861138 0.629655 0.428498 Cr\n0.638862 0.129655 0.571502 Cr\n0.138862 0.370345 0.928498 Cr\n0.638862 0.129655 0.928498 Cr\n0.138862 0.370345 0.571502 Cr\n0.361138 0.870345 0.428498 Cr\n0.861138 0.629655 0.071502 Cr\n0.525262 0.421604 0.250000 Cr\n0.025262 0.078396 0.250000 Cr\n0.474738 0.578396 0.750000 Cr\n0.974738 0.921604 0.750000 Cr\n0.775710 0.412613 0.250000 O\n0.275710 0.087387 0.250000 O\n0.224290 0.587387 0.750000 O\n0.724290 0.912613 0.750000 O\n0.421201 0.572928 0.250000 O\n0.921201 0.927072 0.250000 O\n0.578799 0.427072 0.750000 O\n0.078799 0.072928 0.750000 O\n0.187478 0.985818 0.038771 O\n0.687478 0.514182 0.461229 O\n0.812522 0.014182 0.538771 O\n0.312522 0.485818 0.961229 O\n0.812522 0.014182 0.961229 O\n0.312522 0.485818 0.538771 O\n0.187478 0.985818 0.461229 O\n0.687478 0.514182 0.038771 O\n0.272667 0.771808 0.152380 O\n0.772667 0.728192 0.347620 O\n0.727333 0.228192 0.652380 O\n0.227333 0.271808 0.847620 O\n0.727333 0.228192 0.847620 O\n0.227333 0.271808 0.652380 O\n0.272667 0.771808 0.347620 O\n0.772667 0.728192 0.152380 O\n0.541200 0.965483 0.120000 O\n0.041200 0.534517 0.380000 O\n0.458800 0.034517 0.620000 O\n0.958800 0.465483 0.880000 O\n0.458800 0.034517 0.880000 O\n0.958800 0.465483 0.620000 O\n0.541200 0.965483 0.380000 O\n0.041200 0.534517 0.120000 O\n0.426509 0.767829 0.990403 O\n0.926509 0.732171 0.509597 O\n0.573491 0.232171 0.490403 O\n0.073491 0.267829 0.009597 O\n0.573491 0.232171 0.009597 O\n0.073491 0.267829 0.490403 O\n0.426509 0.767829 0.509597 O\n0.926509 0.732171 0.990403 O\n0.456425 0.354595 0.343225 O\n0.956425 0.145405 0.156775 O\n0.543575 0.645405 0.843225 O\n0.043575 0.854595 0.656775 O\n0.543575 0.645405 0.656775 O\n0.043575 0.854595 0.843225 O\n0.456425 0.354595 0.156775 O\n0.956425 0.145405 0.343225 O\n",
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"elements": [
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"density": 3.1695207801658833,
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"volume": 1149.1852525374607,
"volume_molar": 8.65069418762092,
"formula_full": "Ca20 Cr12 O48",
"formula_reduced": "Ca5Cr3O12",
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"updated_at": "2021-11-28T01:34:44.656000Z",
"spacegroup": 62
},
{
"id": "mp-755736",
"created_at": "2022-09-04T14:39:35.282627Z",
"structure_string": "Li5 Nb2 Ni3 O10\n1.0\n5.210764 0.000000 0.000000\n0.900295 5.141006 0.000000\n2.516236 2.117488 7.160002\nLi Nb Ni O\n5 2 3 10\ndirect\n0.506218 0.776498 0.397420 Li\n0.506795 0.581144 0.800764 Li\n0.000000 0.500000 0.500000 Li\n0.493205 0.418856 0.199236 Li\n0.493782 0.223502 0.602580 Li\n0.012816 0.898928 0.691905 Nb\n0.987184 0.101072 0.308095 Nb\n0.500000 0.000000 0.000000 Ni\n0.996453 0.301104 0.900319 Ni\n0.003547 0.698896 0.099681 Ni\n0.240041 0.952462 0.850768 O\n0.763430 0.661656 0.943554 O\n0.755098 0.848623 0.549256 O\n0.240181 0.773527 0.246454 O\n0.235636 0.567293 0.654347 O\n0.764364 0.432707 0.345653 O\n0.759819 0.226473 0.753546 O\n0.244902 0.151377 0.450744 O\n0.236570 0.338344 0.056446 O\n0.759959 0.047538 0.149232 O\n",
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"formula_full": "Li5 Nb2 Ni3 O10",
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}
]
}