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{
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"results": [
{
"id": "mp-754427",
"created_at": "2022-09-04T14:44:08.675156Z",
"structure_string": "Li2 Fe6 O4 F12\n1.0\n4.701766 0.000000 0.000000\n0.000000 5.605188 0.000000\n0.000000 1.015152 10.334943\nLi Fe O F\n2 6 4 12\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.500000 0.500000 0.000000 Fe\n0.991562 0.270285 0.246766 Fe\n0.491562 0.729715 0.253234 Fe\n0.000000 0.500000 0.500000 Fe\n0.508438 0.270285 0.746766 Fe\n0.008438 0.729715 0.753234 Fe\n0.694426 0.482806 0.168793 O\n0.194426 0.517194 0.331207 O\n0.805574 0.482806 0.668793 O\n0.305574 0.517194 0.831207 O\n0.198700 0.271363 0.077994 F\n0.301902 0.772578 0.075550 F\n0.793158 0.981570 0.183285 F\n0.293158 0.018430 0.316715 F\n0.801902 0.227422 0.424450 F\n0.698700 0.728637 0.422006 F\n0.301300 0.271363 0.577994 F\n0.198098 0.772578 0.575550 F\n0.706842 0.981570 0.683285 F\n0.206842 0.018430 0.816715 F\n0.698098 0.227422 0.924450 F\n0.801300 0.728637 0.922006 F\n",
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{
"id": "mp-625578",
"created_at": "2022-09-04T14:40:19.539855Z",
"structure_string": "H20 Br4 O8\n1.0\n4.370726 0.000000 0.000000\n-1.760586 6.732494 0.000000\n-0.119634 -0.412004 12.341397\nH Br O\n20 4 8\ndirect\n0.277356 0.415140 0.695082 H\n0.516700 0.330570 0.603590 H\n0.582734 0.578645 0.644551 H\n0.406549 0.923314 0.158718 H\n0.460877 0.157392 0.108491 H\n0.713340 0.098424 0.206248 H\n0.423612 0.438109 0.358699 H\n0.721585 0.596125 0.301748 H\n0.583725 0.064298 0.855032 H\n0.261399 0.903188 0.815813 H\n0.746003 0.106181 0.613414 H\n0.779916 0.206615 0.497766 H\n0.256185 0.397750 0.106030 H\n0.237813 0.290473 0.990046 H\n0.489193 0.684840 0.398887 H\n0.117155 0.777780 0.444834 H\n0.426414 0.930387 0.488079 H\n0.731583 0.593532 0.892278 H\n0.764550 0.696649 0.011039 H\n0.534530 0.820274 0.904220 H\n0.957826 0.343716 0.830978 Br\n0.028614 0.194406 0.344941 Br\n0.029342 0.657184 0.163684 Br\n0.936516 0.844238 0.670861 Br\n0.412197 0.449527 0.628600 O\n0.574729 0.046823 0.140103 O\n0.600227 0.565874 0.371418 O\n0.417412 0.944807 0.877863 O\n0.635432 0.172874 0.561055 O\n0.321130 0.291545 0.064693 O\n0.343041 0.822248 0.433292 O\n0.648209 0.684484 0.940408 O\n",
"nsites": 32,
"nelements": 3,
"elements": [
"H",
"Br",
"O"
],
"chemical_system": "Br-H-O",
"density": 2.1388857310617535,
"density_atomic": 0.08811626874035132,
"volume": 363.1565482452862,
"volume_molar": 6.834312035777639,
"formula_full": "H20 Br4 O8",
"formula_reduced": "H5BrO2",
"formula_anonymous": "AB2C5",
"energy": -149.62074316000002,
"energy_per_atom": -4.6756482237500006,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:52.923000Z",
"spacegroup": 1
},
{
"id": "mp-1020107",
"created_at": "2022-09-04T14:48:08.812206Z",
"structure_string": "Li8 Ca8 Al24 N32\n1.0\n-5.619564 5.619564 6.468560\n5.619564 -5.619564 6.468560\n5.619564 5.619564 -6.468560\nLi Ca Al N\n8 8 24 32\ndirect\n0.295442 0.925844 0.339290 Li\n0.586554 0.956152 0.660710 Li\n0.675844 0.836554 0.130402 Li\n0.706152 0.545442 0.869598 Li\n0.454558 0.324156 0.160710 Li\n0.163446 0.293848 0.839290 Li\n0.074156 0.413446 0.369598 Li\n0.043848 0.704558 0.630402 Li\n0.328004 0.815763 0.022036 Ca\n0.793727 0.305968 0.977964 Ca\n0.565763 0.043727 0.987759 Ca\n0.055968 0.578004 0.012241 Ca\n0.421996 0.434237 0.477964 Ca\n0.956273 0.944032 0.522036 Ca\n0.184237 0.206273 0.512241 Ca\n0.694032 0.671996 0.487759 Ca\n0.217150 0.013473 0.863428 Al\n0.150046 0.353723 0.136572 Al\n0.763473 0.400046 0.296323 Al\n0.103723 0.467150 0.703677 Al\n0.532850 0.236527 0.636572 Al\n0.599954 0.896277 0.363428 Al\n0.986527 0.849954 0.203677 Al\n0.646277 0.782850 0.796323 Al\n0.455254 0.274279 0.861004 Al\n0.413275 0.594250 0.138996 Al\n0.024279 0.663275 0.319025 Al\n0.344250 0.705254 0.680975 Al\n0.294746 0.975721 0.638996 Al\n0.336725 0.655750 0.361004 Al\n0.725721 0.586725 0.180975 Al\n0.405750 0.544746 0.819025 Al\n0.963376 0.776950 0.857876 Al\n0.919075 0.105501 0.142124 Al\n0.526950 0.169075 0.313574 Al\n0.855501 0.213376 0.686426 Al\n0.786624 0.473050 0.642124 Al\n0.830925 0.144499 0.357876 Al\n0.223050 0.080925 0.186426 Al\n0.894499 0.036624 0.813574 Al\n0.383579 0.773329 0.269573 N\n0.503756 0.114006 0.730427 N\n0.523329 0.753756 0.889750 N\n0.864006 0.633579 0.110250 N\n0.366421 0.476671 0.230427 N\n0.246244 0.135994 0.769573 N\n0.226671 0.496244 0.610250 N\n0.885994 0.616421 0.389750 N\n0.090996 0.868727 0.091739 N\n0.776988 0.999257 0.908261 N\n0.618727 0.026988 0.277730 N\n0.749257 0.340996 0.722270 N\n0.659004 0.381273 0.408261 N\n0.973012 0.250743 0.591739 N\n0.131273 0.223012 0.222270 N\n0.000743 0.909004 0.777730 N\n0.349854 0.089736 0.091403 N\n0.998333 0.258451 0.908597 N\n0.839736 0.248333 0.239882 N\n0.008451 0.599854 0.760118 N\n0.400146 0.160264 0.408597 N\n0.751667 0.991549 0.591403 N\n0.910264 0.001667 0.260118 N\n0.741549 0.650146 0.739882 N\n0.610768 0.368265 0.084348 N\n0.283917 0.526420 0.915652 N\n0.118265 0.533917 0.257498 N\n0.276420 0.860768 0.742502 N\n0.139232 0.881735 0.415652 N\n0.466083 0.723580 0.584348 N\n0.631735 0.716083 0.242502 N\n0.473580 0.389232 0.757498 N\n",
"nsites": 72,
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"elements": [
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"Ca",
"Al",
"N"
],
"chemical_system": "Al-Ca-Li-N",
"density": 2.9913101169301575,
"density_atomic": 0.08811698945283689,
"volume": 817.0955504390759,
"volume_molar": 6.834256137658048,
"formula_full": "Li8 Ca8 Al24 N32",
"formula_reduced": "LiCaAl3N4",
"formula_anonymous": "ABC3D4",
"energy": -485.33652837,
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"updated_at": "2021-11-28T01:38:29.639000Z",
"spacegroup": 88
},
{
"id": "mp-1227278",
"created_at": "2022-09-04T14:45:33.118052Z",
"structure_string": "Ca1 Co3 Si4 O12\n1.0\n-0.051742 0.003504 5.306395\n-4.729866 4.537478 1.438158\n-4.728253 -4.533981 1.432455\nCa Co Si O\n1 3 4 12\ndirect\n0.751646 0.701930 0.299465 Ca\n0.750079 0.090817 0.909128 Co\n0.251058 0.898809 0.101758 Co\n0.250130 0.251984 0.747728 Co\n0.748690 0.615274 0.796054 Si\n0.751026 0.203860 0.384722 Si\n0.258900 0.380076 0.198868 Si\n0.240347 0.801330 0.619705 Si\n0.649008 0.784176 0.972529 O\n0.849995 0.027098 0.216103 O\n0.352722 0.200616 0.030634 O\n0.147157 0.969629 0.799035 O\n0.866894 0.379165 0.861908 O\n0.633225 0.137995 0.620897 O\n0.169982 0.608616 0.110621 O\n0.329211 0.889362 0.390973 O\n0.509100 0.629982 0.665298 O\n0.991149 0.333552 0.370415 O\n0.502421 0.378543 0.318021 O\n0.997260 0.681884 0.621439 O\n",
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],
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"density": 3.813288886488463,
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"volume": 226.96773128176642,
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"formula_full": "Ca1 Co3 Si4 O12",
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"energy": -158.27934857999998,
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{
"id": "mp-772403",
"created_at": "2022-09-04T14:44:50.213787Z",
"structure_string": "Nb4 V4 O16\n1.0\n4.572021 -0.000009 -0.319859\n-0.000010 4.992203 0.000001\n0.809855 0.000000 11.876139\nNb V O\n4 4 16\ndirect\n0.500400 0.253773 0.672638 Nb\n0.000404 0.246249 0.172632 Nb\n0.999599 0.753772 0.827362 Nb\n0.499595 0.746249 0.327368 Nb\n0.000211 0.248788 0.434070 V\n0.499789 0.748788 0.065928 V\n0.500207 0.251221 0.934094 V\n0.999792 0.751222 0.565908 V\n0.269959 0.073478 0.808208 O\n0.769999 0.426445 0.308247 O\n0.729905 0.428814 0.808123 O\n0.770093 0.928816 0.691879 O\n0.229893 0.071225 0.308147 O\n0.270109 0.571227 0.191852 O\n0.230044 0.573475 0.691793 O\n0.729998 0.926444 0.191752 O\n0.256117 0.586259 0.937231 O\n0.755975 0.913752 0.437241 O\n0.743438 0.914642 0.937902 O\n0.756565 0.414646 0.562099 O\n0.243554 0.585354 0.437923 O\n0.256443 0.085357 0.062076 O\n0.243880 0.086256 0.562770 O\n0.744028 0.413749 0.062758 O\n",
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"formula_full": "Nb4 V4 O16",
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"spacegroup": 60
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{
"id": "mp-1224117",
"created_at": "2022-09-04T14:47:16.109366Z",
"structure_string": "Hg4 H8 S4 O20\n1.0\n5.553139 0.000000 0.000000\n0.000000 8.053456 0.000000\n0.000000 0.000000 9.135035\nHg H S O\n4 8 4 20\ndirect\n0.751190 0.367447 0.707415 Hg\n0.751190 0.867447 0.792585 Hg\n0.251190 0.632553 0.292585 Hg\n0.251190 0.132553 0.207415 Hg\n0.751516 0.300230 0.006330 H\n0.751516 0.800230 0.493670 H\n0.251516 0.699770 0.993670 H\n0.251516 0.199770 0.506330 H\n0.887066 0.470678 0.986957 H\n0.387066 0.529322 0.013043 H\n0.387066 0.029322 0.486957 H\n0.887066 0.970678 0.513043 H\n0.749997 0.407499 0.358569 S\n0.749997 0.907499 0.141431 S\n0.249997 0.592501 0.641431 S\n0.249997 0.092501 0.858569 S\n0.529368 0.380921 0.266673 O\n0.970239 0.880640 0.233609 O\n0.029368 0.619079 0.733327 O\n0.470239 0.119360 0.766391 O\n0.470239 0.619360 0.733609 O\n0.029368 0.119079 0.766673 O\n0.970239 0.380640 0.266391 O\n0.529368 0.880921 0.233327 O\n0.750119 0.277574 0.479970 O\n0.750119 0.777574 0.020030 O\n0.250119 0.722426 0.520030 O\n0.250119 0.222426 0.979970 O\n0.744379 0.407521 0.954373 O\n0.744379 0.907521 0.545627 O\n0.244379 0.592479 0.045627 O\n0.244379 0.092479 0.454373 O\n0.750126 0.575475 0.420172 O\n0.750126 0.075475 0.079828 O\n0.250126 0.424525 0.579828 O\n0.250126 0.924525 0.920172 O\n",
"nsites": 36,
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"volume": 408.5366753348588,
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"formula_full": "Hg4 H8 S4 O20",
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"energy": -194.00598924,
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"updated_at": "2021-11-28T01:38:03.310000Z",
"spacegroup": 33
},
{
"id": "mp-6126",
"created_at": "2022-09-04T14:42:51.591635Z",
"structure_string": "Li3 Cd3 B3 O9\n1.0\n4.216953 -7.303977 0.000000\n4.216953 7.303977 0.000000\n0.000000 0.000000 3.315947\nLi Cd B O\n3 3 3 9\ndirect\n0.290975 0.008069 0.500000 Li\n0.717094 0.709025 0.500000 Li\n0.991931 0.282906 0.500000 Li\n0.630599 0.995092 0.000000 Cd\n0.004908 0.635507 0.000000 Cd\n0.364493 0.369401 0.000000 Cd\n0.000000 0.000000 0.000000 B\n0.666667 0.333333 0.500000 B\n0.333333 0.666667 0.500000 B\n0.187743 0.063191 0.000000 O\n0.936809 0.124553 0.000000 O\n0.875447 0.812257 0.000000 O\n0.249595 0.476367 0.500000 O\n0.226772 0.750405 0.500000 O\n0.523633 0.773228 0.500000 O\n0.582014 0.438661 0.500000 O\n0.856647 0.417986 0.500000 O\n0.561339 0.143353 0.500000 O\n",
"nsites": 18,
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"elements": [
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"B",
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],
"chemical_system": "B-Cd-Li-O",
"density": 4.344979659816659,
"density_atomic": 0.08812046322025874,
"volume": 204.26583499690264,
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"formula_full": "Li3 Cd3 B3 O9",
"formula_reduced": "LiCdBO3",
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"energy": -114.64862994,
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"updated_at": "2021-11-28T01:36:02.022000Z",
"spacegroup": 174
},
{
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