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{
"id": "mp-1226569",
"created_at": "2022-09-04T14:39:27.095733Z",
"structure_string": "Co3 Re25 B12\n1.0\n7.438242 0.000000 0.000000\n0.000000 4.944012 0.000000\n0.000000 0.027112 12.916490\nCo Re B\n3 25 12\ndirect\n0.500000 0.429574 0.334633 Co\n0.000000 0.432695 0.833814 Co\n0.000000 0.927510 0.166400 Co\n0.818161 0.458671 0.227060 Re\n0.313924 0.457398 0.728149 Re\n0.181839 0.458671 0.227060 Re\n0.686076 0.457398 0.728149 Re\n0.000000 0.455715 0.045087 Re\n0.500000 0.450530 0.542579 Re\n0.683557 0.958018 0.271124 Re\n0.179031 0.952484 0.775361 Re\n0.316443 0.958018 0.271124 Re\n0.820969 0.952484 0.775361 Re\n0.500000 0.952003 0.450003 Re\n0.000000 0.956246 0.957022 Re\n0.500000 0.912194 0.666014 Re\n0.185232 0.248733 0.436874 Re\n0.685382 0.248108 0.938648 Re\n0.814768 0.248733 0.436874 Re\n0.314618 0.248108 0.938648 Re\n0.500000 0.251747 0.124058 Re\n0.000000 0.247867 0.624658 Re\n0.313718 0.748519 0.063375 Re\n0.816162 0.749190 0.560426 Re\n0.686282 0.748519 0.063375 Re\n0.183838 0.749190 0.560426 Re\n0.000000 0.749735 0.374325 Re\n0.500000 0.748620 0.879268 Re\n0.208271 0.148104 0.097581 B\n0.714740 0.158159 0.594979 B\n0.791729 0.148104 0.097581 B\n0.285260 0.158159 0.594979 B\n0.000000 0.146078 0.304189 B\n0.500000 0.156162 0.809318 B\n0.290764 0.646492 0.401516 B\n0.792364 0.647164 0.904506 B\n0.709236 0.646492 0.401516 B\n0.207636 0.647164 0.904506 B\n0.500000 0.646753 0.194786 B\n0.000000 0.646421 0.694613 B\n",
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"elements": [
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"volume": 475.0007901736484,
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"formula_full": "Co3 Re25 B12",
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"energy": -421.98093426,
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"updated_at": "2021-11-28T01:34:31.694000Z",
"spacegroup": 6
},
{
"id": "mp-1094164",
"created_at": "2022-09-04T14:39:27.095198Z",
"structure_string": "La3 Mg3\n1.0\n3.034822 5.262531 0.000000\n-3.034822 5.262531 0.000000\n0.000000 3.530267 5.752033\nLa Mg\n3 3\ndirect\n0.997378 0.319069 0.007560 La\n0.680931 0.002622 0.992440 La\n0.485499 0.514501 0.500000 La\n0.334721 0.665279 0.000000 Mg\n0.169492 0.168022 0.501143 Mg\n0.831978 0.830508 0.498857 Mg\n",
"nsites": 6,
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"elements": [
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"density": 4.425263260540478,
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"volume": 183.72965328172134,
"volume_molar": 18.440763897475364,
"formula_full": "La3 Mg3",
"formula_reduced": "LaMg",
"formula_anonymous": "AB",
"energy": -19.69772974,
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},
{
"id": "mp-1035532",
"created_at": "2022-09-04T14:39:27.093040Z",
"structure_string": "Li1 La1 Mg14 O16\n1.0\n8.706538 0.000000 0.000000\n0.000000 8.706538 -0.000000\n0.000000 0.000000 4.376751\nLi La Mg O\n1 1 14 16\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.000000 La\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.000000 0.240572 0.500000 Mg\n0.000000 0.759428 0.500000 Mg\n0.500000 0.230218 0.500000 Mg\n0.500000 0.769782 0.500000 Mg\n0.240572 0.000000 0.500000 Mg\n0.230218 0.500000 0.500000 Mg\n0.759428 -0.000000 0.500000 Mg\n0.769782 0.500000 0.500000 Mg\n0.235414 0.235414 0.000000 Mg\n0.235414 0.764586 -0.000000 Mg\n0.764586 0.235414 0.000000 Mg\n0.764586 0.764586 -0.000000 Mg\n0.254917 0.000000 -0.000000 O\n0.231464 0.500000 0.000000 O\n0.745083 -0.000000 0.000000 O\n0.768536 0.500000 0.000000 O\n0.251669 0.251669 0.500000 O\n0.251669 0.748331 0.500000 O\n0.748331 0.251669 0.500000 O\n0.748331 0.748331 0.500000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.254917 -0.000000 O\n0.000000 0.745083 0.000000 O\n0.500000 0.231464 0.000000 O\n0.500000 0.768536 -0.000000 O\n",
"nsites": 32,
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"elements": [
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"La",
"Mg",
"O"
],
"chemical_system": "La-Li-Mg-O",
"density": 3.714263496871077,
"density_atomic": 0.096451089770905,
"volume": 331.774374722026,
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"formula_full": "Li1 La1 Mg14 O16",
"formula_reduced": "LiLaMg14O16",
"formula_anonymous": "ABC14D16",
"energy": -203.45229201,
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"band_gap": 5.808,
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"updated_at": "2021-11-28T01:34:29.899000Z",
"spacegroup": 123
},
{
"id": "mp-1102842",
"created_at": "2022-09-04T14:39:27.086737Z",
"structure_string": "Li4 Nd3 Ge4\n1.0\n4.441802 0.000000 0.000000\n0.000000 6.854371 0.000000\n-2.220902 -3.427185 7.382769\nLi Nd Ge\n4 3 4\ndirect\n0.671536 0.979774 0.343072 Li\n0.328464 0.020226 0.656928 Li\n0.328464 0.636702 0.656928 Li\n0.671536 0.363298 0.343072 Li\n0.000000 0.000000 0.000000 Nd\n0.130813 0.630813 0.261626 Nd\n0.869187 0.369187 0.738374 Nd\n0.500000 0.685286 0.000000 Ge\n0.500000 0.314714 0.000000 Ge\n0.786979 0.786979 0.573958 Ge\n0.213021 0.213021 0.426042 Ge\n",
"nsites": 11,
"nelements": 3,
"elements": [
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"Nd",
"Ge"
],
"chemical_system": "Ge-Li-Nd",
"density": 5.548452408689384,
"density_atomic": 0.04893804348381478,
"volume": 224.77400437224298,
"volume_molar": 12.305642668350025,
"formula_full": "Li4 Nd3 Ge4",
"formula_reduced": "Li4Nd3Ge4",
"formula_anonymous": "A3B4C4",
"energy": -47.7801587,
"energy_per_atom": -4.343650790909091,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:24.438000Z",
"spacegroup": 71
},
{
"id": "mp-1102578",
"created_at": "2022-09-04T14:39:27.085413Z",
"structure_string": "Nd3 Ag4 Sn4\n1.0\n-2.351997 3.705859 7.818869\n2.351997 -3.705859 7.818869\n2.351997 3.705859 -7.818869\nNd Ag Sn\n3 4 4\ndirect\n0.500000 0.000000 0.500000 Nd\n0.870380 0.870380 0.000000 Nd\n0.129620 0.129620 0.000000 Nd\n0.474619 0.669979 0.804641 Ag\n0.865338 0.669979 0.195359 Ag\n0.134662 0.330021 0.804641 Ag\n0.525381 0.330021 0.195359 Ag\n0.284986 0.784986 0.500000 Sn\n0.715014 0.215014 0.500000 Sn\n0.805837 0.500000 0.305837 Sn\n0.194163 0.500000 0.694163 Sn\n",
"nsites": 11,
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"elements": [
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"Ag",
"Sn"
],
"chemical_system": "Ag-Nd-Sn",
"density": 8.156665937348976,
"density_atomic": 0.040351817636939784,
"volume": 272.6023422035425,
"volume_molar": 14.924087965958378,
"formula_full": "Nd3 Ag4 Sn4",
"formula_reduced": "Nd3(AgSn)4",
"formula_anonymous": "A3B4C4",
"energy": -47.75927669,
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"updated_at": "2021-11-28T01:34:36.591000Z",
"spacegroup": 71
},
{
"id": "mp-1215837",
"created_at": "2022-09-04T14:39:27.084401Z",
"structure_string": "Yb14 Mg6 Si16\n1.0\n7.103898 0.000000 0.000000\n0.000000 7.746191 0.000000\n0.000000 0.138748 15.077478\nYb Mg Si\n14 6 16\ndirect\n0.513738 0.568913 0.342162 Yb\n0.013738 0.431087 0.657838 Yb\n0.485199 0.929799 0.848474 Yb\n0.985199 0.070201 0.151526 Yb\n0.486228 0.920999 0.151061 Yb\n0.986228 0.079001 0.848939 Yb\n0.517089 0.567456 0.652740 Yb\n0.017089 0.432544 0.347260 Yb\n0.175547 0.935172 0.376222 Yb\n0.675547 0.064828 0.623778 Yb\n0.174748 0.930348 0.626207 Yb\n0.674748 0.069652 0.373793 Yb\n0.829900 0.562277 0.122662 Yb\n0.329900 0.437723 0.877338 Yb\n0.651734 0.230436 0.000320 Mg\n0.151734 0.769564 0.999680 Mg\n0.347574 0.279277 0.503458 Mg\n0.847574 0.720723 0.496542 Mg\n0.821496 0.561911 0.877996 Mg\n0.321496 0.438089 0.122004 Mg\n0.533732 0.658839 0.996357 Si\n0.033732 0.341161 0.003643 Si\n0.476707 0.831608 0.498641 Si\n0.976707 0.168392 0.501359 Si\n0.659021 0.280819 0.785893 Si\n0.159021 0.719181 0.214107 Si\n0.339273 0.226725 0.272325 Si\n0.839273 0.773275 0.727675 Si\n0.357102 0.221890 0.720576 Si\n0.857102 0.778110 0.279424 Si\n0.631644 0.273265 0.205800 Si\n0.131644 0.726735 0.794200 Si\n0.769927 0.873432 0.001345 Si\n0.269927 0.126568 0.998655 Si\n0.229344 0.622507 0.501024 Si\n0.729344 0.377493 0.498976 Si\n",
"nsites": 36,
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"elements": [
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],
"chemical_system": "Mg-Si-Yb",
"density": 6.039762836876233,
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"volume": 829.6857323517735,
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"formula_full": "Yb14 Mg6 Si16",
"formula_reduced": "Yb7Mg3Si8",
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"energy": -130.94718912,
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"updated_at": "2021-11-28T01:34:36.072000Z",
"spacegroup": 4
},
{
"id": "mp-1186006",
"created_at": "2022-09-04T14:39:27.080352Z",
"structure_string": "Mn1 V2 Ru1\n1.0\n0.000000 2.948999 2.948999\n2.948999 0.000000 2.948999\n2.948999 2.948999 0.000000\nMn V Ru\n1 2 1\ndirect\n0.500000 0.500000 0.500000 Mn\n0.250000 0.250000 0.250000 V\n0.750000 0.750000 0.750000 V\n0.000000 0.000000 0.000000 Ru\n",
"nsites": 4,
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"elements": [
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],
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"density": 8.348942843897428,
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"volume": 51.29250051841171,
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"formula_full": "Mn1 V2 Ru1",
"formula_reduced": "MnV2Ru",
"formula_anonymous": "ABC2",
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"spacegroup": 225
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{
"id": "mp-777558",
"created_at": "2022-09-04T14:39:27.076620Z",
"structure_string": "Li32 Ti3 Cr13 O48\n1.0\n-5.054473 0.000000 0.000000\n-0.063983 -8.743124 0.000000\n1.682839 2.708027 19.285306\nLi Ti Cr O\n32 3 13 48\ndirect\n0.990839 0.168975 0.249273 Li\n0.874485 0.374975 0.375294 Li\n0.749548 0.251315 0.000254 Li\n0.740983 0.920547 0.000725 Li\n0.991690 0.169041 0.749933 Li\n0.754214 0.578279 0.500523 Li\n0.873698 0.374973 0.875804 Li\n0.742350 0.251564 0.500437 Li\n0.744403 0.922077 0.500209 Li\n0.625249 0.124885 0.125069 Li\n0.757367 0.578145 0.000502 Li\n0.509078 0.329249 0.250402 Li\n0.626007 0.125910 0.625245 Li\n0.492645 0.000834 0.250344 Li\n0.493855 0.671347 0.250107 Li\n0.514921 0.330501 0.750422 Li\n0.374915 0.875914 0.374783 Li\n0.490312 0.002896 0.750010 Li\n0.246755 0.752779 0.999953 Li\n0.491737 0.668857 0.749594 Li\n0.242175 0.418245 0.999441 Li\n0.374518 0.875498 0.875054 Li\n0.262375 0.081086 0.499488 Li\n0.249008 0.749825 0.499464 Li\n0.125023 0.624873 0.125032 Li\n0.244456 0.418985 0.499550 Li\n0.009948 0.830503 0.249661 Li\n0.261437 0.081071 0.000054 Li\n0.127512 0.624366 0.624008 Li\n0.000676 0.498745 0.249478 Li\n0.008715 0.830241 0.750305 Li\n0.000778 0.498804 0.749985 Li\n0.876648 0.038407 0.374122 Ti\n0.874291 0.037449 0.873482 Ti\n0.130153 0.288804 0.626641 Ti\n0.875079 0.703041 0.374569 Cr\n0.876976 0.702879 0.875297 Cr\n0.631545 0.789440 0.124757 Cr\n0.618386 0.460287 0.125373 Cr\n0.620675 0.796745 0.623888 Cr\n0.629638 0.461988 0.625267 Cr\n0.378624 0.548586 0.375714 Cr\n0.370846 0.212798 0.374544 Cr\n0.381158 0.547414 0.876461 Cr\n0.368966 0.211743 0.875058 Cr\n0.117919 0.960244 0.125330 Cr\n0.131374 0.289720 0.124906 Cr\n0.120041 0.952288 0.624195 Cr\n0.966173 0.101287 0.068287 O\n0.918937 0.783198 0.068732 O\n0.926266 0.427223 0.068686 O\n0.965366 0.104172 0.568565 O\n0.830384 0.966838 0.181217 O\n0.824672 0.322859 0.181764 O\n0.935579 0.788057 0.568540 O\n0.919368 0.428990 0.567376 O\n0.784502 0.648614 0.181645 O\n0.714050 0.853636 0.318543 O\n0.813250 0.958513 0.681030 O\n0.827247 0.320752 0.683984 O\n0.687643 0.538529 0.318860 O\n0.672369 0.178723 0.317410 O\n0.783404 0.640254 0.679700 O\n0.713279 0.853248 0.818559 O\n0.465792 0.601298 0.068856 O\n0.565154 0.711391 0.431275 O\n0.571173 0.073559 0.432604 O\n0.687424 0.539046 0.819207 O\n0.674310 0.179761 0.817944 O\n0.426773 0.926498 0.068536 O\n0.418754 0.283558 0.069028 O\n0.535393 0.396497 0.430437 O\n0.462585 0.612167 0.568656 O\n0.564544 0.712162 0.931524 O\n0.570075 0.074549 0.932522 O\n0.322923 0.823609 0.181560 O\n0.332058 0.466330 0.181766 O\n0.433127 0.925050 0.566942 O\n0.432868 0.287699 0.569157 O\n0.536095 0.397435 0.931427 O\n0.284538 0.148656 0.181471 O\n0.216542 0.358078 0.319755 O\n0.313621 0.825121 0.682046 O\n0.325763 0.466318 0.681172 O\n0.183684 0.673074 0.317068 O\n0.177054 0.034339 0.317660 O\n0.286982 0.138926 0.681306 O\n0.216996 0.355810 0.819863 O\n0.065331 0.575097 0.432206 O\n0.079017 0.215833 0.431255 O\n0.183871 0.672139 0.817446 O\n0.175506 0.033192 0.817686 O\n0.036196 0.889515 0.431243 O\n0.066049 0.574964 0.932644 O\n0.078600 0.216677 0.931314 O\n0.034720 0.889619 0.931514 O\n",
"nsites": 96,
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"elements": [
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],
"chemical_system": "Cr-Li-O-Ti",
"density": 3.5259055280066876,
"density_atomic": 0.11264247388942561,
"volume": 852.254009391142,
"volume_molar": 5.346243341487311,
"formula_full": "Li32 Ti3 Cr13 O48",
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"energy": -675.67122932,
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"updated_at": "2021-11-28T01:34:37.478000Z",
"spacegroup": 1
},
{
"id": "mp-1078723",
"created_at": "2022-09-04T14:39:27.074817Z",
"structure_string": "Ce2 Tl2 Se4\n1.0\n-3.857276 3.857276 3.935701\n3.857276 -3.857276 3.935701\n3.857276 3.857276 -3.935701\nCe Tl Se\n2 2 4\ndirect\n0.750000 0.250000 0.500000 Ce\n0.250000 0.750000 0.500000 Ce\n0.750000 0.750000 0.000000 Tl\n0.250000 0.250000 0.000000 Tl\n0.198558 0.698558 0.897115 Se\n0.801442 0.301442 0.102885 Se\n0.698558 0.801442 0.500000 Se\n0.301442 0.198558 0.500000 Se\n",
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"elements": [
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