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{
"id": "mp-3496",
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"structure_string": "S6 N4 O4\n1.0\n2.415890 8.512755 0.000000\n-2.415890 8.512755 0.000000\n0.000000 0.797705 7.298905\nS N O\n6 4 4\ndirect\n0.637146 0.060554 0.145817 S\n0.939446 0.362854 0.354183 S\n0.362854 0.939446 0.854183 S\n0.060554 0.637146 0.645817 S\n0.636008 0.363992 0.250000 S\n0.363992 0.636008 0.750000 S\n0.212277 0.925139 0.794963 N\n0.925139 0.212277 0.294963 N\n0.787723 0.074861 0.205037 N\n0.074861 0.787723 0.705037 N\n0.333538 0.322609 0.623043 O\n0.322609 0.333538 0.123043 O\n0.677391 0.666462 0.876957 O\n0.666462 0.677391 0.376957 O\n",
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{
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],
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"density": 3.563957289176271,
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"volume": 489.9606894777337,
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"formula_full": "Y4 Cr6 O24",
"formula_reduced": "Y2Cr3O12",
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{
"id": "mp-675130",
"created_at": "2022-09-04T14:46:34.671438Z",
"structure_string": "Tb24 Pb4 Se40\n1.0\n7.196883 -0.006678 -2.545654\n-3.599930 6.228351 -2.533362\n-0.000576 0.073738 38.182346\nTb Pb Se\n24 4 40\ndirect\n0.132360 0.757721 0.977871 Tb\n0.118095 0.752833 0.775029 Tb\n0.253275 0.625080 0.874131 Tb\n0.373740 0.246137 0.925773 Tb\n0.096436 0.736696 0.569364 Tb\n0.251751 0.622874 0.672943 Tb\n0.371476 0.243538 0.724622 Tb\n0.627019 0.375168 0.850066 Tb\n0.131604 0.752316 0.374302 Tb\n0.248919 0.608086 0.472091 Tb\n0.373186 0.249953 0.523785 Tb\n0.750910 0.876353 0.623762 Tb\n0.623524 0.372389 0.648843 Tb\n0.119417 0.747375 0.174097 Tb\n0.257969 0.630994 0.275299 Tb\n0.387065 0.253813 0.329148 Tb\n0.740443 0.884465 0.427319 Tb\n0.257055 0.637864 0.078358 Tb\n0.616822 0.372098 0.247158 Tb\n0.738558 0.852560 0.220996 Tb\n0.875165 0.131237 0.350932 Tb\n0.768371 0.891489 0.030441 Tb\n0.621950 0.379534 0.053406 Tb\n0.875905 0.122645 0.148800 Tb\n0.756110 0.881905 0.827067 Pb\n0.884676 0.126938 0.951866 Pb\n0.874391 0.121664 0.750511 Pb\n0.868514 0.112286 0.546163 Pb\n0.013037 0.379000 0.901724 Se\n0.998266 0.846145 0.697134 Se\n0.503117 0.002618 0.974312 Se\n0.167712 0.160143 0.832029 Se\n0.356359 0.498601 0.799736 Se\n0.009885 0.853094 0.497322 Se\n0.636059 0.628974 0.927741 Se\n0.013243 0.357483 0.500029 Se\n0.151621 0.146361 0.631043 Se\n0.483038 0.998250 0.869699 Se\n0.373254 0.509019 0.601910 Se\n0.012950 0.843821 0.901119 Se\n0.633879 0.623782 0.725666 Se\n0.479853 0.998721 0.769834 Se\n0.486023 0.997404 0.572978 Se\n0.856809 0.501667 0.800858 Se\n0.489418 0.997958 0.669301 Se\n0.118703 0.125650 0.425770 Se\n0.347016 0.498648 0.398388 Se\n0.642253 0.645376 0.530884 Se\n0.857286 0.506914 0.601028 Se\n0.004559 0.369183 0.699433 Se\n0.478787 0.986409 0.468844 Se\n0.138958 0.136853 0.227806 Se\n0.350044 0.503115 0.201410 Se\n0.638422 0.629352 0.326061 Se\n0.497810 0.991810 0.367728 Se\n0.502042 0.993619 0.173373 Se\n0.864023 0.503440 0.397643 Se\n0.503081 0.010152 0.272780 Se\n0.151014 0.146322 0.030129 Se\n0.373462 0.509130 0.001218 Se\n0.995882 0.864355 0.299725 Se\n0.647615 0.655942 0.130682 Se\n0.870501 0.504336 0.202051 Se\n0.994332 0.360008 0.297768 Se\n0.506240 0.996686 0.071158 Se\n0.003711 0.851919 0.101291 Se\n0.862574 0.513948 0.003141 Se\n0.992453 0.362780 0.100109 Se\n",
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"chemical_system": "Pb-Se-Tb",
"density": 7.56422947069192,
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"volume": 1712.6058209754988,
"volume_molar": 15.166990176926198,
"formula_full": "Tb24 Pb4 Se40",
"formula_reduced": "Tb6PbSe10",
"formula_anonymous": "AB6C10",
"energy": -398.84915884,
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"updated_at": "2021-11-28T01:37:38.073000Z",
"spacegroup": 1
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{
"id": "mp-1213831",
"created_at": "2022-09-04T14:46:35.034942Z",
"structure_string": "Cr2 Fe1 N1 O10\n1.0\n2.772153 5.354881 0.000000\n-2.772153 5.354881 0.000000\n0.000000 3.084109 6.948021\nCr Fe N O\n2 1 1 10\ndirect\n0.393290 0.393290 0.284214 Cr\n0.606710 0.606710 0.715786 Cr\n0.000000 0.000000 0.000000 Fe\n0.000000 0.000000 0.500000 N\n0.816443 0.816443 0.077032 O\n0.183557 0.183557 0.922968 O\n0.743854 0.231104 0.186632 O\n0.256146 0.768896 0.813368 O\n0.768896 0.256146 0.813368 O\n0.231104 0.743854 0.186632 O\n0.642385 0.642385 0.486675 O\n0.357615 0.357615 0.513325 O\n0.251612 0.251612 0.254702 O\n0.748388 0.748388 0.745298 O\n",
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],
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"density": 2.6873646434723937,
"density_atomic": 0.06786875734253957,
"volume": 206.2804823335835,
"volume_molar": 8.873215004668094,
"formula_full": "Cr2 Fe1 N1 O10",
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"formula_anonymous": "ABC2D10",
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},
{
"id": "mp-1283235",
"created_at": "2022-09-04T14:46:35.037121Z",
"structure_string": "Cr4 Ni2 O8\n1.0\n-5.951656 -0.005465 -0.002588\n0.005443 5.990697 0.060108\n-2.975447 2.950701 -4.245058\nCr Ni O\n4 2 8\ndirect\n0.999910 0.000797 0.498750 Cr\n0.000240 0.500101 0.999902 Cr\n0.000494 0.000492 0.000038 Cr\n0.499309 0.999868 0.500704 Cr\n0.628377 0.380797 0.749060 Ni\n0.376726 0.619920 0.250981 Ni\n0.241733 0.762000 0.976241 O\n0.762063 0.787833 0.470501 O\n0.761168 0.241793 0.476601 O\n0.784647 0.764709 0.972278 O\n0.756433 0.233615 0.028294 O\n0.234089 0.211961 0.528832 O\n0.236823 0.757968 0.523728 O\n0.217989 0.238146 0.024090 O\n",
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"volume": 152.36597658913203,
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"formula_full": "Cr4 Ni2 O8",
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{
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"structure_string": "Eu1 Zn2 Si2\n1.0\n-2.131636 2.131636 5.130820\n2.131636 -2.131636 5.130820\n2.131636 2.131636 -5.130820\nEu Zn Si\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Eu\n0.250000 0.750000 0.500000 Zn\n0.750000 0.250000 0.500000 Zn\n0.615930 0.615930 0.000000 Si\n0.384070 0.384070 0.000000 Si\n",
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{
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"structure_string": "Nd4 C12 O36\n1.0\n9.222696 0.000000 0.000000\n0.000000 11.389561 0.000000\n0.000000 4.261925 11.264079\nNd C O\n4 12 36\ndirect\n0.513072 0.283387 0.824978 Nd\n0.013072 0.216613 0.175022 Nd\n0.486928 0.716613 0.175022 Nd\n0.986928 0.783387 0.824978 Nd\n0.400386 0.363097 0.512457 C\n0.900386 0.136903 0.487543 C\n0.599614 0.636903 0.487543 C\n0.099614 0.863097 0.512457 C\n0.422125 0.996632 0.975322 C\n0.922125 0.503368 0.024678 C\n0.577875 0.003368 0.024678 C\n0.077875 0.496632 0.975322 C\n0.459572 0.368919 0.101933 C\n0.959572 0.131081 0.898067 C\n0.540428 0.631081 0.898067 C\n0.040428 0.868919 0.101933 C\n0.416824 0.287150 0.608052 O\n0.916824 0.212850 0.391948 O\n0.583176 0.712850 0.391948 O\n0.083176 0.787150 0.608052 O\n0.384449 0.437808 0.417367 O\n0.884449 0.062192 0.582633 O\n0.615551 0.562192 0.582633 O\n0.115551 0.937808 0.417367 O\n0.375330 0.097622 0.897430 O\n0.875330 0.402378 0.102570 O\n0.624670 0.902378 0.102570 O\n0.124670 0.597622 0.897430 O\n0.643268 0.106573 0.982957 O\n0.143268 0.393427 0.017043 O\n0.356732 0.893427 0.017043 O\n0.856732 0.606573 0.982957 O\n0.499653 0.315791 0.039650 O\n0.999653 0.184209 0.960350 O\n0.500347 0.684209 0.960350 O\n0.000347 0.815791 0.039650 O\n0.576401 0.575544 0.837469 O\n0.076401 0.924456 0.162531 O\n0.423599 0.424456 0.162531 O\n0.923599 0.075544 0.837469 O\n0.355755 0.440839 0.769047 O\n0.855755 0.059161 0.230953 O\n0.644245 0.559161 0.230953 O\n0.144245 0.940839 0.769047 O\n0.711293 0.297992 0.696411 O\n0.211293 0.202008 0.303589 O\n0.288707 0.702008 0.303589 O\n0.788707 0.797992 0.696411 O\n0.763399 0.331195 0.785481 O\n0.263399 0.168805 0.214519 O\n0.236601 0.668805 0.214519 O\n0.736601 0.831195 0.785481 O\n",
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"volume": 1183.206552885836,
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"formula_full": "Nd4 C12 O36",
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{
"id": "mp-1046246",
"created_at": "2022-09-04T14:46:34.667649Z",
"structure_string": "Ca4 Ta4 Fe2 O16\n1.0\n5.443053 -0.024152 -0.104227\n-0.009676 6.191329 -1.901159\n-0.153660 -0.297094 10.056269\nCa Ta Fe O\n4 4 2 16\ndirect\n0.755513 0.457794 0.581328 Ca\n0.743580 0.875747 0.418349 Ca\n0.243725 0.540253 0.417861 Ca\n0.255487 0.122189 0.580541 Ca\n0.743331 0.257521 0.225973 Ta\n0.755841 0.031515 0.773200 Ta\n0.255881 0.740547 0.773341 Ta\n0.243404 0.966264 0.225750 Ta\n0.249893 0.353906 0.999462 Fe\n0.749918 0.643039 0.999723 Fe\n0.074477 0.188683 0.141731 O\n0.424689 0.046954 0.857549 O\n0.924667 0.809136 0.857397 O\n0.574486 0.951236 0.141549 O\n0.575077 0.404215 0.116430 O\n0.924476 0.287298 0.883051 O\n0.424443 0.594485 0.883091 O\n0.075138 0.710330 0.115996 O\n0.483626 0.245350 0.364755 O\n0.015518 0.881061 0.634472 O\n0.983639 0.116875 0.364571 O\n0.515591 0.752638 0.634529 O\n0.337966 0.842747 0.370847 O\n0.161323 0.471968 0.628119 O\n0.661069 0.155208 0.628201 O\n0.837941 0.526099 0.371150 O\n",
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{
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{
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{
"id": "mp-775306",
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"structure_string": "Li8 Ti12 Fe4 O32\n1.0\n-8.513972 0.000000 0.000000\n-0.008845 8.514645 0.000000\n-0.028905 0.031493 -8.517049\nLi Ti Fe O\n8 12 4 32\ndirect\n0.999222 0.999937 0.000237 Li\n0.249833 0.250788 0.750219 Li\n0.750941 0.748825 0.751295 Li\n0.499020 0.000493 0.500521 Li\n0.001802 0.501780 0.500967 Li\n0.747677 0.247837 0.248659 Li\n0.249873 0.751066 0.249647 Li\n0.501563 0.499439 0.998486 Li\n0.627232 0.118641 0.871258 Ti\n0.872638 0.377093 0.876023 Ti\n0.130511 0.623647 0.878173 Ti\n0.629139 0.377052 0.624314 Ti\n0.375440 0.629540 0.620967 Ti\n0.118641 0.875893 0.628183 Ti\n0.376348 0.370679 0.381287 Ti\n0.122138 0.127870 0.374643 Ti\n0.878499 0.874622 0.369035 Ti\n0.374789 0.132756 0.120900 Ti\n0.619113 0.873497 0.129270 Ti\n0.874075 0.621938 0.126143 Ti\n0.374241 0.875688 0.874907 Fe\n0.874965 0.124288 0.625348 Fe\n0.624439 0.625402 0.375004 Fe\n0.125938 0.375096 0.124831 Fe\n0.391808 0.128250 0.897975 O\n0.629506 0.897232 0.892617 O\n0.886780 0.610953 0.888641 O\n0.858395 0.147943 0.875068 O\n0.102033 0.391637 0.875973 O\n0.639147 0.363353 0.861250 O\n0.352529 0.620797 0.857330 O\n0.121120 0.857880 0.851673 O\n0.620774 0.143504 0.647674 O\n0.854347 0.375582 0.641380 O\n0.138270 0.638251 0.637867 O\n0.602138 0.606516 0.628979 O\n0.359262 0.852483 0.626520 O\n0.387006 0.386512 0.610872 O\n0.129274 0.101508 0.606117 O\n0.891269 0.874777 0.602136 O\n0.607943 0.373933 0.396677 O\n0.375130 0.602666 0.391975 O\n0.111194 0.887161 0.387064 O\n0.141907 0.353722 0.375167 O\n0.896298 0.107966 0.373784 O\n0.362847 0.138993 0.363000 O\n0.647319 0.875734 0.358029 O\n0.875050 0.641846 0.353618 O\n0.376213 0.358936 0.147760 O\n0.148558 0.120726 0.143951 O\n0.863706 0.862481 0.139284 O\n0.397169 0.890519 0.123349 O\n0.643588 0.647694 0.121107 O\n0.611289 0.111579 0.111916 O\n0.873475 0.395878 0.108570 O\n0.106730 0.629266 0.102361 O\n",
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{
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"structure_string": "K4 Gd4 Ti4 O16\n1.0\n5.410752 0.000000 0.000000\n0.000000 5.525348 0.000000\n0.000000 0.000000 13.171426\nK Gd Ti O\n4 4 4 16\ndirect\n0.250000 0.478699 0.595555 K\n0.750000 0.521301 0.404445 K\n0.250000 0.978699 0.404445 K\n0.750000 0.021301 0.595555 K\n0.250000 0.974222 0.101173 Gd\n0.750000 0.025778 0.898827 Gd\n0.250000 0.474222 0.898827 Gd\n0.750000 0.525778 0.101173 Gd\n0.250000 0.492060 0.246243 Ti\n0.750000 0.507940 0.753757 Ti\n0.250000 0.992060 0.753757 Ti\n0.750000 0.007940 0.246243 Ti\n0.000000 0.750000 0.798163 O\n0.000000 0.250000 0.201837 O\n0.500000 0.250000 0.201837 O\n0.500000 0.750000 0.798163 O\n0.250000 0.565375 0.062527 O\n0.750000 0.434625 0.937473 O\n0.250000 0.065375 0.937473 O\n0.750000 0.934625 0.062527 O\n0.000000 0.750000 0.228045 O\n0.000000 0.250000 0.771955 O\n0.500000 0.250000 0.771955 O\n0.500000 0.750000 0.228045 O\n0.250000 0.963875 0.620016 O\n0.750000 0.036125 0.379984 O\n0.250000 0.463875 0.379984 O\n0.750000 0.536125 0.620016 O\n",
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]
}