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{
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{
"id": "mp-1222287",
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{
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},
{
"id": "mp-23526",
"created_at": "2022-09-04T14:47:03.724382Z",
"structure_string": "K4 Cl4 O16\n1.0\n5.790134 0.000000 0.000000\n0.000000 7.418129 0.000000\n0.000000 0.000000 9.022326\nK Cl O\n4 4 16\ndirect\n0.250000 0.161165 0.680139 K\n0.750000 0.838835 0.319861 K\n0.750000 0.661165 0.819861 K\n0.250000 0.338835 0.180139 K\n0.250000 0.688429 0.569517 Cl\n0.750000 0.311571 0.430483 Cl\n0.750000 0.188429 0.930483 Cl\n0.250000 0.811571 0.069517 Cl\n0.250000 0.595432 0.427938 O\n0.750000 0.404568 0.572062 O\n0.750000 0.095432 0.072062 O\n0.250000 0.904568 0.927938 O\n0.543948 0.196443 0.419195 O\n0.043948 0.803557 0.580805 O\n0.456052 0.696443 0.080805 O\n0.956052 0.303557 0.919195 O\n0.250000 0.940607 0.191849 O\n0.750000 0.059393 0.808151 O\n0.750000 0.440607 0.308151 O\n0.250000 0.559393 0.691849 O\n0.043948 0.696443 0.080805 O\n0.543948 0.303557 0.919195 O\n0.956052 0.196443 0.419195 O\n0.456052 0.803557 0.580805 O\n",
"nsites": 24,
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"elements": [
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"Cl",
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],
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"density": 2.374710429539539,
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"volume": 387.5265939335045,
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"formula_full": "K4 Cl4 O16",
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{
"id": "mp-1080635",
"created_at": "2022-09-04T14:47:02.786741Z",
"structure_string": "Ce12 Se24\n1.0\n12.679642 0.000000 0.000000\n0.000000 12.679642 0.000000\n0.000000 0.000000 14.809073\nCe Se\n12 24\ndirect\n0.823971 0.379084 0.002253 Ce\n0.176029 0.620916 0.502253 Ce\n0.879084 0.676029 0.252253 Ce\n0.120916 0.323971 0.752253 Ce\n0.620916 0.176029 0.497747 Ce\n0.379084 0.823971 0.997747 Ce\n0.676029 0.879084 0.747747 Ce\n0.323971 0.120916 0.247747 Ce\n0.911529 0.088471 0.250000 Ce\n0.088471 0.911529 0.750000 Ce\n0.588471 0.588471 0.500000 Ce\n0.411529 0.411529 0.000000 Ce\n0.945429 0.367914 0.850674 Se\n0.054571 0.632086 0.350674 Se\n0.867914 0.554571 0.100674 Se\n0.132086 0.445429 0.600674 Se\n0.632086 0.054571 0.649326 Se\n0.367914 0.945429 0.149326 Se\n0.554571 0.867914 0.899326 Se\n0.445429 0.132086 0.399326 Se\n0.617113 0.377627 0.955452 Se\n0.382887 0.622373 0.455452 Se\n0.877627 0.882887 0.205452 Se\n0.122373 0.117113 0.705452 Se\n0.622373 0.382887 0.544548 Se\n0.377627 0.617113 0.044548 Se\n0.882887 0.877627 0.794548 Se\n0.117113 0.122373 0.294548 Se\n0.844689 0.204397 0.106673 Se\n0.155311 0.795603 0.606673 Se\n0.704397 0.655311 0.356673 Se\n0.295603 0.344689 0.856673 Se\n0.795603 0.155311 0.393327 Se\n0.204397 0.844689 0.893327 Se\n0.655311 0.704397 0.643327 Se\n0.344689 0.295603 0.143327 Se\n",
"nsites": 36,
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"elements": [
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],
"chemical_system": "Ce-Se",
"density": 2.4943489645756616,
"density_atomic": 0.015120308192056597,
"volume": 2380.9038508165117,
"volume_molar": 39.82816146011965,
"formula_full": "Ce12 Se24",
"formula_reduced": "CeSe2",
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"energy": -205.24349896,
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"spacegroup": 96
},
{
"id": "mp-11233",
"created_at": "2022-09-04T14:47:02.792914Z",
"structure_string": "Zr2 Al2\n1.0\n1.677617 -5.477335 0.000000\n1.677617 5.477335 0.000000\n0.000000 0.000000 4.305273\nZr Al\n2 2\ndirect\n0.840030 0.159970 0.250000 Zr\n0.159970 0.840030 0.750000 Zr\n0.571131 0.428869 0.250000 Al\n0.428869 0.571131 0.750000 Al\n",
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"formula_full": "Zr2 Al2",
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"updated_at": "2021-11-28T01:37:54.647000Z",
"spacegroup": 63
},
{
"id": "mp-20203",
"created_at": "2022-09-04T14:47:02.813260Z",
"structure_string": "Mn4 Cu4 P4\n1.0\n3.500081 0.000000 0.000000\n0.000000 5.939663 0.000000\n0.000000 0.000000 7.246990\nMn Cu P\n4 4 4\ndirect\n0.750000 0.467461 0.661390 Mn\n0.250000 0.032539 0.161390 Mn\n0.750000 0.967461 0.838610 Mn\n0.250000 0.532539 0.338610 Mn\n0.250000 0.636444 0.935124 Cu\n0.250000 0.136444 0.564876 Cu\n0.750000 0.863556 0.435124 Cu\n0.750000 0.363556 0.064876 Cu\n0.250000 0.246435 0.866838 P\n0.250000 0.746435 0.633162 P\n0.750000 0.753565 0.133162 P\n0.750000 0.253565 0.366838 P\n",
"nsites": 12,
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"volume": 150.65986089424254,
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"formula_full": "Mn4 Cu4 P4",
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{
"id": "mp-780653",
"created_at": "2022-09-04T14:47:02.816383Z",
"structure_string": "Li20 Mn2 Si4 O20\n1.0\n3.059487 15.067449 0.000000\n-3.059487 15.067449 0.000000\n0.000000 0.883095 5.099116\nLi Mn Si O\n20 2 4 20\ndirect\n0.491226 0.491226 0.756165 Li\n0.224568 0.643736 0.400440 Li\n0.643736 0.224568 0.400440 Li\n0.867463 0.867463 0.281946 Li\n0.084035 0.652152 0.734384 Li\n0.652152 0.084035 0.734384 Li\n0.324516 0.324516 0.428544 Li\n0.047055 0.562262 0.099577 Li\n0.562262 0.047055 0.099577 Li\n0.269110 0.269110 0.823350 Li\n0.730890 0.730890 0.176650 Li\n0.437738 0.952945 0.900423 Li\n0.952945 0.437738 0.900423 Li\n0.675484 0.675484 0.571456 Li\n0.347848 0.915965 0.265616 Li\n0.915965 0.347848 0.265616 Li\n0.132537 0.132537 0.718054 Li\n0.775432 0.356264 0.599560 Li\n0.356264 0.775432 0.599560 Li\n0.508774 0.508774 0.243835 Li\n0.962250 0.962250 0.703848 Mn\n0.037750 0.037750 0.296152 Mn\n0.399585 0.399585 0.005869 Si\n0.780435 0.780435 0.628335 Si\n0.219565 0.219565 0.371665 Si\n0.600415 0.600415 0.994131 Si\n0.449504 0.449504 0.098647 O\n0.907208 0.907208 0.546530 O\n0.404352 0.404352 0.681313 O\n0.153032 0.588005 0.120131 O\n0.588005 0.153032 0.120131 O\n0.030963 0.580587 0.715352 O\n0.580587 0.030963 0.715352 O\n0.785834 0.785834 0.307087 O\n0.271565 0.271565 0.219114 O\n0.728435 0.728435 0.780886 O\n0.214166 0.214166 0.692913 O\n0.969037 0.419413 0.284648 O\n0.419413 0.969037 0.284648 O\n0.411995 0.846968 0.879869 O\n0.846968 0.411995 0.879869 O\n0.595648 0.595648 0.318687 O\n0.092792 0.092792 0.453470 O\n0.550496 0.550496 0.901353 O\n0.246439 0.753561 0.500000 O\n0.753561 0.246439 0.500000 O\n",
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"formula_full": "Li20 Mn2 Si4 O20",
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{
"id": "mp-18700",
"created_at": "2022-09-04T14:47:02.838939Z",
"structure_string": "K16 Si4 O16\n1.0\n6.516157 0.000000 0.000000\n0.000000 10.471731 0.000000\n0.000000 3.953423 9.703178\nK Si O\n16 4 16\ndirect\n0.662004 0.890217 0.633742 K\n0.337996 0.109783 0.366258 K\n0.837996 0.390217 0.633742 K\n0.593390 0.305537 0.060089 K\n0.093390 0.194463 0.939911 K\n0.406610 0.694463 0.939911 K\n0.906610 0.805537 0.060089 K\n0.610497 0.086850 0.842452 K\n0.110497 0.413150 0.157548 K\n0.389503 0.913150 0.157548 K\n0.889503 0.586850 0.842452 K\n0.684192 0.703339 0.426747 K\n0.184192 0.796661 0.573253 K\n0.315808 0.296661 0.573253 K\n0.815808 0.203339 0.426747 K\n0.162004 0.609783 0.366258 K\n0.368532 0.491107 0.757349 Si\n0.868532 0.008893 0.242651 Si\n0.131468 0.991107 0.757349 Si\n0.631468 0.508893 0.242651 Si\n0.239141 0.968994 0.908656 O\n0.001919 0.151108 0.223318 O\n0.501919 0.348892 0.776682 O\n0.998081 0.848892 0.776682 O\n0.739141 0.531006 0.091344 O\n0.760859 0.031006 0.091344 O\n0.260859 0.468994 0.908656 O\n0.317671 0.015665 0.640000 O\n0.817671 0.484335 0.360000 O\n0.682329 0.984335 0.360000 O\n0.182329 0.515665 0.640000 O\n0.021995 0.869755 0.296631 O\n0.521995 0.630245 0.703369 O\n0.978005 0.130245 0.703369 O\n0.478005 0.369755 0.296631 O\n0.498081 0.651108 0.223318 O\n",
"nsites": 36,
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"formula_full": "K16 Si4 O16",
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{
"id": "mp-24597",
"created_at": "2022-09-04T14:47:02.853418Z",
"structure_string": "Cr2 Cd1 H14 N4 O8\n1.0\n6.227838 0.000000 0.000000\n-3.007031 6.360974 0.000000\n-0.450440 -2.875564 7.321866\nCr Cd H N O\n2 1 14 4 8\ndirect\n0.324041 0.669809 0.777630 Cr\n0.675959 0.330191 0.222370 Cr\n0.000000 0.000000 0.000000 Cd\n0.771992 0.887846 0.651266 H\n0.228008 0.112154 0.348734 H\n0.025391 0.128008 0.689796 H\n0.974609 0.871992 0.310204 H\n0.034274 0.885480 0.640268 H\n0.965726 0.114520 0.359732 H\n0.411807 0.808640 0.237355 H\n0.588193 0.191360 0.762645 H\n0.349969 0.712314 0.409501 H\n0.650031 0.287686 0.590499 H\n0.153573 0.559567 0.200206 H\n0.846427 0.440433 0.799794 H\n0.423301 0.567007 0.223085 H\n0.576699 0.432993 0.776915 H\n0.954448 0.976730 0.710035 N\n0.045552 0.023270 0.289965 N\n0.335711 0.663994 0.268039 N\n0.664289 0.336006 0.731961 N\n0.575630 0.713460 0.907394 O\n0.424370 0.286540 0.092606 O\n0.129868 0.709957 0.906705 O\n0.870132 0.290043 0.093295 O\n0.400257 0.841417 0.658899 O\n0.599743 0.158583 0.341101 O\n0.188903 0.405181 0.635730 O\n0.811097 0.594819 0.364270 O\n",
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"formula_full": "Cr2 Cd1 H14 N4 O8",
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{
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"structure_string": "Sr4 Sm2 Mg1 Ta2 O12\n1.0\n4.908075 -0.114912 -3.361736\n-0.173247 6.273850 -0.037984\n4.941593 -0.181657 6.865377\nSr Sm Mg Ta O\n4 2 1 2 12\ndirect\n0.048936 0.394308 0.304122 Sr\n0.980298 0.564086 0.745930 Sr\n0.447808 0.960799 0.242980 Sr\n0.503131 0.050972 0.730705 Sr\n0.001402 0.981541 0.505178 Sm\n0.462970 0.503826 0.992465 Sm\n0.864793 0.728269 0.159573 Mg\n0.976370 0.059451 0.979893 Ta\n0.513584 0.499724 0.503316 Ta\n0.900150 0.030900 0.226773 O\n0.097232 0.970044 0.767053 O\n0.629881 0.549704 0.263392 O\n0.404666 0.465309 0.729385 O\n0.163780 0.696501 0.066448 O\n0.786898 0.281994 0.932416 O\n0.327283 0.217525 0.452853 O\n0.706577 0.760611 0.566621 O\n0.273725 0.189190 0.048239 O\n0.718223 0.811721 0.962406 O\n0.251253 0.697589 0.468659 O\n0.784790 0.304684 0.539092 O\n",
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"elements": [
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],
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"density_atomic": 0.06658828219100803,
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"volume_molar": 9.043844595248052,
"formula_full": "Sr4 Sm2 Mg1 Ta2 O12",
"formula_reduced": "Sr4Sm2MgTa2O12",
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},
{
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"created_at": "2022-09-04T14:47:02.786402Z",
"structure_string": "Li8 Cr1 Fe3 O12\n1.0\n8.531039 0.000000 0.000000\n0.000000 4.956962 0.000000\n0.000000 0.020172 4.996934\nLi Cr Fe O\n8 1 3 12\ndirect\n0.766818 0.000000 0.500000 Li\n0.080484 0.000000 0.500000 Li\n0.744957 0.000000 0.000000 Li\n0.432899 0.000000 0.000000 Li\n0.933192 0.500000 0.500000 Li\n0.244192 0.500000 0.500000 Li\n0.582338 0.500000 0.000000 Li\n0.268840 0.500000 0.000000 Li\n0.097372 0.000000 0.000000 Cr\n0.414506 0.000000 0.500000 Fe\n0.598687 0.500000 0.500000 Fe\n0.916255 0.500000 0.000000 Fe\n0.252265 0.148379 0.758161 O\n0.585033 0.181830 0.720161 O\n0.932983 0.173670 0.785461 O\n0.082923 0.323161 0.219533 O\n0.430185 0.321482 0.280921 O\n0.758224 0.353333 0.250862 O\n0.758224 0.646667 0.749138 O\n0.430185 0.678518 0.719079 O\n0.082923 0.676839 0.780467 O\n0.932983 0.826330 0.214539 O\n0.585033 0.818170 0.279839 O\n0.252265 0.851621 0.241839 O\n",
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"density_atomic": 0.11357692633622056,
"volume": 211.31052559877398,
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"formula_full": "Li8 Cr1 Fe3 O12",
"formula_reduced": "Li8Cr(FeO4)3",
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{
"id": "mp-21688",
"created_at": "2022-09-04T14:47:01.580351Z",
"structure_string": "Fe21 S24\n1.0\n3.322411 -5.754584 0.000000\n3.322411 5.754584 0.000000\n0.000000 0.000000 15.774363\nFe S\n21 24\ndirect\n0.479365 0.472454 0.179676 Fe\n0.527546 0.006912 0.513010 Fe\n0.993088 0.520635 0.846343 Fe\n0.432732 0.962957 0.162409 Fe\n0.037043 0.469774 0.495743 Fe\n0.530226 0.567268 0.829076 Fe\n0.012495 0.962165 0.162205 Fe\n0.037835 0.050330 0.495538 Fe\n0.949670 0.987505 0.828872 Fe\n0.010129 0.541716 0.153835 Fe\n0.458284 0.468413 0.487169 Fe\n0.531587 0.989871 0.820502 Fe\n0.527372 0.002155 0.334398 Fe\n0.997845 0.525217 0.667732 Fe\n0.474783 0.472628 0.001065 Fe\n0.952038 0.000034 0.324962 Fe\n0.999966 0.952003 0.658295 Fe\n0.047997 0.047962 0.991629 Fe\n0.955294 0.430264 0.319716 Fe\n0.569736 0.525030 0.653049 Fe\n0.474970 0.044706 0.986383 Fe\n0.164357 0.330181 0.090569 S\n0.669819 0.834176 0.423902 S\n0.165824 0.835643 0.757236 S\n0.159464 0.834486 0.066030 S\n0.165514 0.324978 0.399363 S\n0.675022 0.840536 0.732696 S\n0.645252 0.326258 0.088842 S\n0.673742 0.318994 0.422176 S\n0.681006 0.354748 0.755509 S\n0.642647 0.803981 0.088663 S\n0.196019 0.838666 0.421996 S\n0.161334 0.357353 0.755330 S\n0.317229 0.143429 0.254650 S\n0.856571 0.173800 0.587983 S\n0.826200 0.682771 0.921317 S\n0.313858 0.649495 0.248190 S\n0.350505 0.664363 0.581523 S\n0.335637 0.686142 0.914856 S\n0.818795 0.647354 0.251611 S\n0.352646 0.171441 0.584944 S\n0.828559 0.181205 0.918277 S\n0.806104 0.139714 0.228944 S\n0.860286 0.666390 0.562277 S\n0.333610 0.193896 0.895610 S\n",
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],
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"volume": 603.1830321681432,
"volume_molar": 8.07211805280037,
"formula_full": "Fe21 S24",
"formula_reduced": "Fe7S8",
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}
]
}