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{
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"results": [
{
"id": "mp-1232974",
"created_at": "2022-09-04T14:46:38.953597Z",
"structure_string": "Li1 Au4 Se4 Cl4 O12\n1.0\n4.473759 -0.091832 0.052662\n0.181285 9.843491 1.325580\n-0.095794 -0.424073 11.337380\nLi Au Se Cl O\n1 4 4 4 12\ndirect\n0.795670 0.243918 0.359240 Li\n0.988487 0.587722 0.184328 Au\n0.996187 0.998320 0.998971 Au\n0.008681 0.409740 0.812420 Au\n0.014010 0.999300 0.500220 Au\n0.707302 0.882520 0.261393 Se\n0.203078 0.709625 0.911727 Se\n0.784757 0.289973 0.079188 Se\n0.297207 0.117757 0.740655 Se\n0.352005 0.485012 0.670822 Cl\n0.668882 0.487515 0.333144 Cl\n0.283457 0.209048 0.452477 Cl\n0.713999 0.807290 0.534047 Cl\n0.653507 0.961822 0.118918 O\n0.683601 0.346436 0.936496 O\n0.016438 0.779792 0.245392 O\n0.080783 0.177993 0.062931 O\n0.054814 0.400539 0.127114 O\n0.906304 0.820379 0.932327 O\n0.303928 0.655491 0.056363 O\n0.983923 0.221575 0.754160 O\n0.892939 0.020257 0.321178 O\n0.937844 0.593544 0.870711 O\n0.345460 0.038003 0.882782 O\n0.104514 0.987680 0.680379 O\n",
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"formula_full": "Li1 Au4 Se4 Cl4 O12",
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},
{
"id": "mp-1227449",
"created_at": "2022-09-04T14:46:38.997609Z",
"structure_string": "Be5 Al4 Fe2\n1.0\n2.190872 3.773363 0.000000\n-2.190872 3.773363 0.000000\n0.000000 1.964456 7.560127\nBe Al Fe\n5 4 2\ndirect\n0.500000 0.000000 0.000000 Be\n0.000000 0.500000 0.500000 Be\n0.000000 0.000000 0.000000 Be\n0.000000 0.500000 0.000000 Be\n0.500000 0.000000 0.500000 Be\n0.448105 0.448105 0.197282 Al\n0.917342 0.917342 0.694919 Al\n0.551895 0.551895 0.802718 Al\n0.082658 0.082658 0.305081 Al\n0.228908 0.228908 0.752708 Fe\n0.771092 0.771092 0.247292 Fe\n",
"nsites": 11,
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"elements": [
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"Al",
"Fe"
],
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"density": 3.5160960330638167,
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"volume": 124.99846458580133,
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"formula_full": "Be5 Al4 Fe2",
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"formula_anonymous": "A2B4C5",
"energy": -52.33668520999999,
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"updated_at": "2021-11-28T01:37:42.887000Z",
"spacegroup": 12
},
{
"id": "mp-1199420",
"created_at": "2022-09-04T14:46:39.033313Z",
"structure_string": "Co2 P4 H72 C24 Br4 N12 O4\n1.0\n0.000000 -8.651164 0.000000\n-12.478118 -4.325582 0.000000\n-2.180950 -4.325582 -13.108680\nCo P H C Br N O\n2 4 72 24 4 12 4\ndirect\n0.324591 0.750000 0.250000 Co\n0.675409 0.250000 0.750000 Co\n0.459048 0.746214 0.453864 P\n0.659126 0.753786 0.046136 P\n0.540952 0.253786 0.546136 P\n0.340874 0.246214 0.953864 P\n0.617298 0.975017 0.326306 H\n0.918620 0.524983 0.173694 H\n0.382702 0.024983 0.673694 H\n0.081380 0.475017 0.826306 H\n0.677833 0.841224 0.299209 H\n0.818266 0.658776 0.200791 H\n0.322167 0.158776 0.700791 H\n0.181734 0.341224 0.799209 H\n0.492409 0.936602 0.267443 H\n0.696454 0.563398 0.232557 H\n0.507591 0.063398 0.732557 H\n0.303546 0.436602 0.767443 H\n0.225177 0.982395 0.417088 H\n0.624659 0.517605 0.082912 H\n0.774823 0.017605 0.582912 H\n0.375341 0.482395 0.917088 H\n0.260604 0.940721 0.542286 H\n0.743611 0.559279 0.957714 H\n0.739396 0.059279 0.457714 H\n0.256389 0.440721 0.042286 H\n0.362492 0.034378 0.452622 H\n0.849492 0.465622 0.047378 H\n0.637508 0.965622 0.547378 H\n0.150508 0.534378 0.952622 H\n0.708876 0.510795 0.538466 H\n0.758137 0.989205 0.961534 H\n0.291124 0.489205 0.461534 H\n0.241863 0.010795 0.038466 H\n0.617394 0.534057 0.433598 H\n0.585048 0.965943 0.066402 H\n0.382606 0.465943 0.566402 H\n0.414952 0.034057 0.933598 H\n0.831564 0.535245 0.410535 H\n0.777344 0.964755 0.089465 H\n0.168436 0.464755 0.589465 H\n0.222656 0.035245 0.910535 H\n0.897813 0.683469 0.441291 H\n0.022572 0.816531 0.058709 H\n0.102187 0.316531 0.558709 H\n0.977428 0.183469 0.941291 H\n0.735615 0.798118 0.484595 H\n0.018329 0.701882 0.015405 H\n0.264385 0.201882 0.515405 H\n0.981671 0.298118 0.984595 H\n0.778133 0.672605 0.571006 H\n0.021744 0.827395 0.928994 H\n0.221867 0.327395 0.428994 H\n0.978256 0.172605 0.071006 H\n0.314583 0.665723 0.720326 H\n0.700632 0.834277 0.779674 H\n0.685417 0.334277 0.279674 H\n0.299368 0.165723 0.220326 H\n0.499864 0.706409 0.651152 H\n0.857425 0.793591 0.848848 H\n0.500136 0.293591 0.348848 H\n0.142575 0.206409 0.151152 H\n0.305308 0.806861 0.688496 H\n0.800664 0.693139 0.811504 H\n0.694692 0.193139 0.311504 H\n0.199336 0.306861 0.188496 H\n0.067767 0.827975 0.599748 H\n0.495489 0.672025 0.900252 H\n0.932233 0.172025 0.400252 H\n0.504511 0.327975 0.099748 H\n0.121512 0.744746 0.504782 H\n0.371040 0.755254 0.995218 H\n0.878488 0.255254 0.495218 H\n0.628960 0.244746 0.004782 H\n0.098438 0.684691 0.636161 H\n0.419290 0.815309 0.863839 H\n0.901562 0.315309 0.363839 H\n0.580710 0.184691 0.136161 H\n0.568983 0.908548 0.323916 C\n0.801447 0.591452 0.176084 C\n0.431017 0.091452 0.676084 C\n0.198553 0.408548 0.823916 C\n0.320293 0.961832 0.461364 C\n0.743489 0.538168 0.038636 C\n0.679707 0.038168 0.538636 C\n0.256511 0.461832 0.961364 C\n0.704156 0.557092 0.461510 C\n0.722758 0.942908 0.038490 C\n0.295844 0.442908 0.538490 C\n0.277242 0.057092 0.961510 C\n0.771179 0.709666 0.491780 C\n0.972625 0.790334 0.008220 C\n0.228821 0.290334 0.508220 C\n0.027375 0.209666 0.991780 C\n0.363102 0.727996 0.660915 C\n0.752013 0.772004 0.839085 C\n0.636898 0.272004 0.339085 C\n0.247987 0.227996 0.160915 C\n0.143123 0.748477 0.576812 C\n0.468412 0.751523 0.923188 C\n0.856877 0.251523 0.423188 C\n0.531588 0.248477 0.076812 C\n0.261726 0.591427 0.231101 Br\n0.084254 0.908573 0.268899 Br\n0.738274 0.408573 0.768899 Br\n0.915746 0.091427 0.731101 Br\n0.468741 0.874531 0.425667 N\n0.768939 0.625469 0.074333 N\n0.531259 0.125469 0.574333 N\n0.231061 0.374531 0.925667 N\n0.652123 0.674451 0.461757 N\n0.788331 0.825549 0.038243 N\n0.347877 0.325549 0.538243 N\n0.211669 0.174451 0.961757 N\n0.322835 0.730456 0.566423 N\n0.619714 0.769544 0.933577 N\n0.677165 0.269544 0.433577 N\n0.380286 0.230456 0.066423 N\n0.406564 0.708763 0.377734 O\n0.493061 0.791237 0.122266 O\n0.593436 0.291237 0.622266 O\n0.506939 0.208763 0.877734 O\n",
"nsites": 122,
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"elements": [
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"P",
"H",
"C",
"Br",
"N",
"O"
],
"chemical_system": "Br-C-Co-H-N-O-P",
"density": 1.3545004299667363,
"density_atomic": 0.08621388890304275,
"volume": 1415.085220633102,
"volume_molar": 6.985116709875571,
"formula_full": "Co2 P4 H72 C24 Br4 N12 O4",
"formula_reduced": "CoP2H36C12Br2(N3O)2",
"formula_anonymous": "AB2C2D2E6F12G36",
"energy": -670.17860451,
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"updated_at": "2021-11-28T01:37:42.234000Z",
"spacegroup": 15
},
{
"id": "mp-33581",
"created_at": "2022-09-04T14:46:38.886154Z",
"structure_string": "Ba9 Nb10 O30\n1.0\n-9.228512 0.000000 0.000000\n1.865703 9.068227 0.000000\n-0.038426 -3.782654 -8.451170\nBa Nb O\n9 10 30\ndirect\n0.197836 0.999750 0.396636 Ba\n0.396458 0.999997 0.802082 Ba\n0.603542 0.000003 0.197918 Ba\n0.098604 0.496399 0.198703 Ba\n0.802164 0.000250 0.603364 Ba\n0.299685 0.500037 0.601066 Ba\n0.500000 0.500000 0.000000 Ba\n0.700315 0.499963 0.398934 Ba\n0.901396 0.503601 0.801297 Ba\n0.048973 0.753412 0.604986 Nb\n0.246893 0.752905 0.999582 Nb\n0.147538 0.247064 0.802716 Nb\n0.345180 0.245472 0.196159 Nb\n0.449683 0.749565 0.399809 Nb\n0.654820 0.754528 0.803841 Nb\n0.550317 0.250435 0.600191 Nb\n0.852462 0.752936 0.197284 Nb\n0.753107 0.247095 0.000418 Nb\n0.951027 0.246588 0.395014 Nb\n0.101062 0.999880 0.695916 O\n0.152087 0.252862 0.303343 O\n0.151939 0.746907 0.796926 O\n0.049921 0.249500 0.599570 O\n0.303826 0.999842 0.100846 O\n0.199269 0.499842 0.900029 O\n0.350193 0.249760 0.700163 O\n0.050796 0.747187 0.101029 O\n0.350129 0.750330 0.200269 O\n0.253314 0.252935 0.999573 O\n0.399532 0.499936 0.299673 O\n0.500000 0.000000 0.500000 O\n0.549769 0.249074 0.099730 O\n0.250352 0.750224 0.500424 O\n0.550136 0.750441 0.600040 O\n0.449864 0.249559 0.399960 O\n0.696174 0.000158 0.899154 O\n0.600468 0.500064 0.700327 O\n0.749648 0.249776 0.499576 O\n0.450231 0.750926 0.900270 O\n0.746686 0.747065 0.000427 O\n0.649871 0.249670 0.799731 O\n0.898938 0.000120 0.304084 O\n0.800731 0.500158 0.099971 O\n0.949204 0.252813 0.898971 O\n0.649807 0.750240 0.299837 O\n0.950079 0.750500 0.400430 O\n0.848061 0.253093 0.203074 O\n0.000000 0.500000 0.500000 O\n0.847913 0.747138 0.696657 O\n",
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{
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"structure_string": "Li3 V4 O7 F5\n1.0\n5.061560 0.000000 0.000000\n-2.477565 -4.779417 0.000000\n0.145447 2.824513 -8.477201\nLi V O F\n3 4 7 5\ndirect\n0.796256 0.410230 0.600739 Li\n0.555975 0.425760 0.854754 Li\n0.437308 0.591357 0.138087 Li\n0.801361 0.988176 0.260803 V\n0.528055 0.021633 0.481238 V\n0.198758 0.949865 0.761048 V\n0.015475 0.026283 0.997923 V\n0.817460 0.899513 0.680680 O\n0.798248 0.070554 0.070180 O\n0.724182 0.497753 0.376542 O\n0.682791 0.869667 0.437501 O\n0.246700 0.506588 0.878939 O\n0.181181 0.901365 0.933024 O\n0.188423 0.132445 0.308201 O\n0.742767 0.483074 0.122917 F\n0.677548 0.151679 0.807709 F\n0.323723 0.882081 0.180976 F\n0.343076 0.111876 0.580164 F\n0.250090 0.507252 0.631316 F\n",
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{
"id": "mp-1096571",
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"structure_string": "Cu1 Ni1 Au2\n1.0\n-4.854021 5.200933 7.312070\n4.854021 -5.200933 7.312070\n4.854021 5.200933 -7.312070\nCu Ni Au\n1 1 2\ndirect\n0.000000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Ni\n0.000000 0.249161 0.249161 Au\n0.000000 0.750839 0.750839 Au\n",
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{
"id": "mp-759866",
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"structure_string": "Te4 H12 C4 Cl12\n1.0\n6.687362 0.000000 0.000000\n0.000000 10.559015 0.000000\n0.000000 5.368231 9.508353\nTe H C Cl\n4 12 4 12\ndirect\n0.397082 0.322681 0.764045 Te\n0.897082 0.677319 0.735955 Te\n0.102918 0.322681 0.264045 Te\n0.602918 0.677319 0.235955 Te\n0.692775 0.180873 0.944339 H\n0.600862 0.324108 0.974899 H\n0.100862 0.675892 0.525101 H\n0.962088 0.843968 0.458503 H\n0.192775 0.819127 0.555661 H\n0.462088 0.156032 0.041497 H\n0.537912 0.843968 0.958503 H\n0.807225 0.180873 0.444339 H\n0.037912 0.156032 0.541497 H\n0.899138 0.324108 0.474899 H\n0.399138 0.675892 0.025101 H\n0.307225 0.819127 0.055661 H\n0.560283 0.233705 0.957919 C\n0.060283 0.766295 0.542081 C\n0.939717 0.233705 0.457919 C\n0.439717 0.766295 0.042081 C\n0.117222 0.161470 0.865782 Cl\n0.736511 0.497433 0.640280 Cl\n0.236511 0.502567 0.859720 Cl\n0.453470 0.846461 0.296734 Cl\n0.617222 0.838530 0.634218 Cl\n0.953470 0.153539 0.203266 Cl\n0.046530 0.846461 0.796734 Cl\n0.382778 0.161470 0.365782 Cl\n0.546530 0.153539 0.703266 Cl\n0.763489 0.497433 0.140280 Cl\n0.263489 0.502567 0.359720 Cl\n0.882778 0.838530 0.134218 Cl\n",
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},
{
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{
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}