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{
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{
"id": "mp-1202451",
"created_at": "2022-09-04T14:47:13.151119Z",
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"formula_full": "Tb7 Co6 Sn23",
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"updated_at": "2021-11-28T01:37:57.560000Z",
"spacegroup": 12
},
{
"id": "mp-1022415",
"created_at": "2022-09-04T14:47:13.160429Z",
"structure_string": "Mg12 Fe2 Cu2\n1.0\n4.763290 0.000000 0.000000\n0.000000 6.089723 0.000000\n0.000000 0.000000 10.362660\nMg Fe Cu\n12 2 2\ndirect\n0.500000 0.748861 0.083645 Mg\n0.500000 0.251139 0.083645 Mg\n0.000000 0.752671 0.910397 Mg\n0.000000 0.247329 0.910397 Mg\n0.000000 0.500000 0.174102 Mg\n0.000000 0.500000 0.672721 Mg\n0.500000 0.248861 0.583645 Mg\n0.500000 0.751139 0.583645 Mg\n0.000000 0.252671 0.410397 Mg\n0.000000 0.747329 0.410397 Mg\n0.000000 0.000000 0.674102 Mg\n0.000000 0.000000 0.172721 Mg\n0.500000 0.500000 0.331900 Fe\n0.500000 0.000000 0.831900 Fe\n0.500000 0.500000 0.833198 Cu\n0.500000 0.000000 0.333198 Cu\n",
"nsites": 16,
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"elements": [
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"Fe",
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],
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"density": 2.930293963819399,
"density_atomic": 0.05322849314163531,
"volume": 300.59088761775985,
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"formula_full": "Mg12 Fe2 Cu2",
"formula_reduced": "Mg6FeCu",
"formula_anonymous": "ABC6",
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},
{
"id": "mp-626708",
"created_at": "2022-09-04T14:47:13.168701Z",
"structure_string": "Co1 H2 O2\n1.0\n3.075284 0.000000 0.000000\n1.481483 2.902814 0.000000\n0.626346 0.600757 4.960750\nCo H O\n1 2 2\ndirect\n0.032940 0.969534 0.966167 Co\n0.432037 0.442179 0.572668 H\n0.485426 0.951485 0.354774 H\n0.396377 0.362727 0.768347 O\n0.589317 0.738527 0.219241 O\n",
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"H",
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"volume": 44.28450338099984,
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"formula_full": "Co1 H2 O2",
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"energy": -29.846530820000005,
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"updated_at": "2021-11-28T01:37:54.064000Z",
"spacegroup": 1
},
{
"id": "mp-16097",
"created_at": "2022-09-04T14:47:13.183084Z",
"structure_string": "Ce1 Sc3 B4 O12\n1.0\n3.915963 -4.941805 0.000000\n3.915963 4.941805 0.000000\n-2.320416 0.000000 5.862753\nCe Sc B O\n1 3 4 12\ndirect\n0.000000 0.000000 0.000000 Ce\n0.000000 0.548034 0.451966 Sc\n0.451966 0.000000 0.548034 Sc\n0.548034 0.451966 0.000000 Sc\n0.500000 0.500000 0.500000 B\n0.950420 0.049580 0.500000 B\n0.500000 0.950420 0.049580 B\n0.049580 0.500000 0.950420 B\n0.090735 0.909265 0.500000 O\n0.640452 0.500000 0.359548 O\n0.500000 0.359548 0.640452 O\n0.359548 0.640452 0.500000 O\n0.030399 0.627539 0.799189 O\n0.627539 0.799189 0.030399 O\n0.799189 0.030399 0.627539 O\n0.372461 0.969601 0.200811 O\n0.969601 0.200811 0.372461 O\n0.200811 0.372461 0.969601 O\n0.909265 0.500000 0.090735 O\n0.500000 0.090735 0.909265 O\n",
"nsites": 20,
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"elements": [
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"B",
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],
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"density_atomic": 0.08814023787126737,
"volume": 226.91111895126565,
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"formula_full": "Ce1 Sc3 B4 O12",
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"formula_anonymous": "AB3C4D12",
"energy": -179.88018633,
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"updated_at": "2021-11-28T01:38:03.422000Z",
"spacegroup": 155
},
{
"id": "mp-1220676",
"created_at": "2022-09-04T14:47:13.210348Z",
"structure_string": "Nb3 Ir1 Se8\n1.0\n3.422632 5.923290 0.000000\n-3.422632 5.923290 0.000000\n0.000000 5.897077 6.832897\nNb Ir Se\n3 1 8\ndirect\n0.500000 0.500000 0.000000 Nb\n0.500000 0.000000 0.000000 Nb\n0.000000 0.500000 0.000000 Nb\n0.000000 0.000000 0.000000 Ir\n0.037240 0.037240 0.248275 Se\n0.542749 0.542749 0.249377 Se\n0.555254 0.037596 0.247720 Se\n0.037596 0.555254 0.247720 Se\n0.444746 0.962404 0.752280 Se\n0.962404 0.444746 0.752280 Se\n0.962760 0.962760 0.751725 Se\n0.457251 0.457251 0.750623 Se\n",
"nsites": 12,
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"elements": [
"Nb",
"Ir",
"Se"
],
"chemical_system": "Ir-Nb-Se",
"density": 6.608689849625816,
"density_atomic": 0.04331348952760665,
"volume": 277.0499475077292,
"volume_molar": 13.903614845351305,
"formula_full": "Nb3 Ir1 Se8",
"formula_reduced": "Nb3IrSe8",
"formula_anonymous": "AB3C8",
"energy": -78.63217777999999,
"energy_per_atom": -6.552681481666666,
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"updated_at": "2021-11-28T01:37:52.999000Z",
"spacegroup": 12
},
{
"id": "mp-1195368",
"created_at": "2022-09-04T14:47:13.251677Z",
"structure_string": "Si4 H56 C24 N8 O16\n1.0\n6.932531 0.000000 0.000000\n0.000000 8.248890 0.000000\n0.000000 0.000000 20.668381\nSi H C N O\n4 56 24 8 16\ndirect\n0.210205 0.312533 0.678014 Si\n0.289795 0.687467 0.178014 Si\n0.710205 0.187467 0.321986 Si\n0.789795 0.812533 0.821986 Si\n0.285682 0.145314 0.578315 H\n0.214318 0.854686 0.078315 H\n0.785682 0.354686 0.421685 H\n0.714318 0.645314 0.921685 H\n0.280928 0.608571 0.664583 H\n0.219072 0.391429 0.164583 H\n0.780928 0.891429 0.335417 H\n0.719072 0.108571 0.835417 H\n0.177971 0.528146 0.593037 H\n0.322029 0.471854 0.093037 H\n0.677971 0.971854 0.406963 H\n0.822029 0.028146 0.906963 H\n0.276353 0.022114 0.648458 H\n0.223647 0.977886 0.148458 H\n0.776353 0.477886 0.351542 H\n0.723647 0.522114 0.851542 H\n0.779998 0.657688 0.513413 H\n0.720002 0.342312 0.013413 H\n0.279998 0.842312 0.486587 H\n0.220002 0.157688 0.986587 H\n0.353672 0.165545 0.771674 H\n0.146328 0.834455 0.271674 H\n0.853672 0.334455 0.228326 H\n0.646328 0.665545 0.728326 H\n0.779961 0.466356 0.549715 H\n0.720039 0.533644 0.049715 H\n0.279961 0.033644 0.450285 H\n0.220039 0.966356 0.950285 H\n0.645538 0.132566 0.522386 H\n0.854462 0.867434 0.022386 H\n0.145538 0.367434 0.477614 H\n0.354462 0.632566 0.977614 H\n0.536423 0.266749 0.726407 H\n0.963577 0.733251 0.226407 H\n0.036423 0.233251 0.273593 H\n0.463577 0.766749 0.773593 H\n0.701595 0.967076 0.572187 H\n0.798405 0.032924 0.072187 H\n0.201595 0.532924 0.427813 H\n0.298405 0.467076 0.927813 H\n0.384458 0.378422 0.779355 H\n0.115542 0.621578 0.279355 H\n0.884458 0.121578 0.220645 H\n0.615542 0.878422 0.720645 H\n0.972655 0.425473 0.755610 H\n0.527345 0.574527 0.255610 H\n0.472655 0.074527 0.244390 H\n0.027345 0.925473 0.744390 H\n0.862901 0.397425 0.678214 H\n0.637099 0.602575 0.178214 H\n0.362901 0.102575 0.321786 H\n0.137099 0.897425 0.821786 H\n0.903760 0.228880 0.729968 H\n0.596240 0.771120 0.229968 H\n0.403760 0.271120 0.270032 H\n0.096240 0.728880 0.770032 H\n0.543285 0.612144 0.569663 C\n0.956715 0.387856 0.069663 C\n0.043285 0.887856 0.430337 C\n0.456715 0.112144 0.930337 C\n0.905834 0.149446 0.567984 C\n0.594166 0.850554 0.067984 C\n0.405834 0.350554 0.432016 C\n0.094166 0.649446 0.932016 C\n0.281836 0.502981 0.631919 C\n0.218164 0.497019 0.131919 C\n0.781836 0.997019 0.368081 C\n0.718164 0.002981 0.868081 C\n0.963823 0.344977 0.713379 C\n0.536177 0.655023 0.213379 C\n0.463823 0.155023 0.286621 C\n0.036177 0.844977 0.786621 C\n0.206673 0.124132 0.623638 C\n0.293327 0.875868 0.123638 C\n0.706673 0.375868 0.376362 C\n0.793327 0.624132 0.876362 C\n0.388449 0.276896 0.744900 C\n0.111551 0.723104 0.244900 C\n0.888449 0.223104 0.255100 C\n0.611551 0.776896 0.755100 C\n0.719725 0.578959 0.545593 N\n0.780275 0.421041 0.045593 N\n0.219725 0.921041 0.454407 N\n0.280275 0.078959 0.954407 N\n0.734629 0.079458 0.555451 N\n0.765371 0.920542 0.055451 N\n0.234629 0.420542 0.444549 N\n0.265371 0.579458 0.944549 N\n0.958595 0.283000 0.545621 O\n0.541405 0.717000 0.045621 O\n0.458595 0.217000 0.454379 O\n0.041405 0.783000 0.954379 O\n0.454919 0.741540 0.562758 O\n0.045081 0.258460 0.062758 O\n0.954919 0.758460 0.437242 O\n0.545081 0.241540 0.937242 O\n0.015133 0.060154 0.608796 O\n0.484867 0.939846 0.108796 O\n0.515133 0.439846 0.391204 O\n0.984867 0.560154 0.891204 O\n0.473647 0.483154 0.604684 O\n0.026353 0.516846 0.104684 O\n0.973647 0.016846 0.395316 O\n0.526353 0.983154 0.895316 O\n",
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"formula_full": "Si4 H56 C24 N8 O16",
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{
"id": "mp-557659",
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"structure_string": "K2 V8 P14 O48\n1.0\n10.264588 0.000000 0.000000\n-2.585367 10.050253 0.000000\n-4.006306 -4.639485 8.944650\nK V P O\n2 8 14 48\ndirect\n0.540714 0.249103 0.674682 K\n0.459286 0.750897 0.325318 K\n0.986368 0.830252 0.411796 V\n0.499402 0.895192 0.745117 V\n0.999968 0.385526 0.075088 V\n0.489272 0.338451 0.113959 V\n0.500598 0.104808 0.254883 V\n0.510728 0.661549 0.886041 V\n0.000032 0.614474 0.924912 V\n0.013632 0.169748 0.588204 V\n0.807376 0.376989 0.565302 P\n0.749997 0.541291 0.052467 P\n0.260502 0.035508 0.759444 P\n0.802706 0.059020 0.739005 P\n0.772597 0.780841 0.773163 P\n0.250003 0.458709 0.947533 P\n0.249314 0.390945 0.521904 P\n0.267316 0.823393 0.883810 P\n0.732684 0.176607 0.116190 P\n0.192624 0.623011 0.434698 P\n0.197294 0.940980 0.260995 P\n0.739498 0.964492 0.240556 P\n0.750686 0.609055 0.478096 P\n0.227403 0.219159 0.226837 P\n0.838759 0.440502 0.726920 O\n0.871210 0.497181 0.009551 O\n0.880399 0.972842 0.369567 O\n0.307333 0.336556 0.401447 O\n0.363393 0.591313 0.951252 O\n0.394161 0.490944 0.669218 O\n0.636607 0.408687 0.048748 O\n0.910436 0.302731 0.539072 O\n0.089564 0.697269 0.460928 O\n0.865293 0.314208 0.156659 O\n0.854561 0.749904 0.492338 O\n0.837537 0.678218 0.203211 O\n0.379089 0.782772 0.826516 O\n0.139172 0.058004 0.206110 O\n0.627100 0.992480 0.296939 O\n0.692667 0.663444 0.598553 O\n0.885412 0.742483 0.869656 O\n0.372900 0.007520 0.703061 O\n0.162463 0.321782 0.796789 O\n0.114588 0.257517 0.130344 O\n0.652873 0.565270 0.920449 O\n0.643738 0.059896 0.953698 O\n0.126391 0.792084 0.124504 O\n0.119601 0.027158 0.630433 O\n0.366371 0.722006 0.538468 O\n0.356262 0.940104 0.046302 O\n0.152532 0.479839 0.470047 O\n0.847468 0.520161 0.529953 O\n0.620911 0.217228 0.173484 O\n0.633629 0.277994 0.461532 O\n0.186074 0.895403 0.782789 O\n0.813926 0.104597 0.217211 O\n0.605839 0.509056 0.330782 O\n0.145439 0.250096 0.507662 O\n0.347127 0.434730 0.079551 O\n0.145349 0.933997 0.373239 O\n0.161241 0.559498 0.273080 O\n0.873609 0.207916 0.875496 O\n0.365335 0.220744 0.200785 O\n0.134707 0.685792 0.843341 O\n0.625852 0.985500 0.661911 O\n0.338310 0.174848 0.905138 O\n0.374148 0.014500 0.338089 O\n0.128790 0.502819 0.990449 O\n0.860828 0.941996 0.793890 O\n0.854651 0.066003 0.626761 O\n0.634665 0.779256 0.799215 O\n0.661690 0.825152 0.094862 O\n",
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{
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"structure_string": "Sc2 Be1 Tc1\n1.0\n0.000000 3.215246 3.215246\n3.215246 0.000000 3.215246\n3.215246 3.215246 0.000000\nSc Be Tc\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Sc\n0.750000 0.750000 0.750000 Sc\n0.500000 0.500000 0.500000 Be\n0.000000 0.000000 0.000000 Tc\n",
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