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{
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{
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{
"id": "mp-1227093",
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"structure_string": "Ce1 Co16 P48\n1.0\n3.860800 5.457193 0.000000\n-3.860800 5.457193 0.000000\n0.000000 0.002823 21.702412\nCe Co P\n1 16 48\ndirect\n0.000000 0.000000 0.000000 Ce\n0.248741 0.751077 0.875466 Co\n0.749941 0.249880 0.625010 Co\n0.250059 0.750120 0.374990 Co\n0.751259 0.248923 0.124534 Co\n0.000000 0.500000 0.000000 Co\n0.500477 0.000036 0.749957 Co\n0.000000 0.500000 0.500000 Co\n0.499523 0.999964 0.250043 Co\n0.500000 0.000000 0.000000 Co\n0.000036 0.500477 0.749957 Co\n0.500000 0.000000 0.500000 Co\n0.999964 0.499523 0.250043 Co\n0.751077 0.248741 0.875466 Co\n0.249880 0.749941 0.625010 Co\n0.750120 0.250059 0.374990 Co\n0.248923 0.751259 0.124534 Co\n0.526284 0.819721 0.836479 P\n0.028066 0.320402 0.587212 P\n0.528436 0.820177 0.337261 P\n0.029665 0.328099 0.089533 P\n0.970335 0.671901 0.910467 P\n0.471564 0.179823 0.662739 P\n0.971934 0.679598 0.412788 P\n0.473716 0.180279 0.163521 P\n0.819721 0.526284 0.836479 P\n0.320402 0.028066 0.587212 P\n0.820177 0.528436 0.337261 P\n0.328099 0.029665 0.089533 P\n0.671901 0.970335 0.910467 P\n0.179823 0.471564 0.662739 P\n0.679598 0.971934 0.412788 P\n0.180279 0.473716 0.163521 P\n0.429696 0.721350 0.962335 P\n0.922078 0.224445 0.713470 P\n0.421919 0.724321 0.463442 P\n0.922935 0.223080 0.213508 P\n0.077065 0.776920 0.786492 P\n0.578081 0.275679 0.536558 P\n0.077922 0.775555 0.286530 P\n0.570304 0.278650 0.037665 P\n0.776920 0.077065 0.786492 P\n0.275679 0.578081 0.536558 P\n0.775555 0.077922 0.286530 P\n0.278650 0.570304 0.037665 P\n0.721350 0.429696 0.962335 P\n0.224445 0.922078 0.713470 P\n0.724321 0.421919 0.463442 P\n0.223080 0.922935 0.213508 P\n0.253817 0.253817 0.799440 P\n0.752618 0.752618 0.550656 P\n0.252283 0.252283 0.300811 P\n0.747712 0.747712 0.052276 P\n0.252288 0.252288 0.947724 P\n0.747717 0.747717 0.699189 P\n0.247382 0.247382 0.449344 P\n0.746183 0.746183 0.200560 P\n0.399805 0.399805 0.873323 P\n0.898720 0.898720 0.623781 P\n0.398635 0.398635 0.373735 P\n0.896154 0.896154 0.127071 P\n0.103846 0.103846 0.872929 P\n0.601365 0.601365 0.626265 P\n0.101280 0.101280 0.376219 P\n0.600195 0.600195 0.126677 P\n",
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{
"id": "mp-1079786",
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"structure_string": "Bi2 I6\n1.0\n12.534295 0.000000 0.000000\n0.000000 4.160430 0.000000\n0.000000 1.969987 7.693160\nBi I\n2 6\ndirect\n0.250000 0.323677 0.954332 Bi\n0.750000 0.676323 0.045668 Bi\n0.589072 0.139218 0.210682 I\n0.089072 0.860782 0.789318 I\n0.410928 0.860782 0.789318 I\n0.910928 0.139218 0.210682 I\n0.250000 0.638781 0.263712 I\n0.750000 0.361219 0.736288 I\n",
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{
"id": "mp-757865",
"created_at": "2022-09-04T14:48:08.801911Z",
"structure_string": "Li8 Co4 Si16 O40\n1.0\n7.731120 0.000000 0.000000\n0.000000 11.064589 0.000000\n0.000000 3.975254 10.452202\nLi Co Si O\n8 4 16 40\ndirect\n0.750000 0.908543 0.395360 Li\n0.750000 0.975584 0.108100 Li\n0.750000 0.640456 0.867020 Li\n0.750000 0.621477 0.446503 Li\n0.250000 0.378523 0.553497 Li\n0.250000 0.359544 0.132980 Li\n0.250000 0.024416 0.891900 Li\n0.250000 0.091457 0.604640 Li\n0.976795 0.789775 0.277137 Co\n0.523205 0.789775 0.277137 Co\n0.476795 0.210225 0.722863 Co\n0.023205 0.210225 0.722863 Co\n0.951956 0.909442 0.742936 Si\n0.548044 0.909442 0.742936 Si\n0.045747 0.739180 0.586610 Si\n0.454253 0.739180 0.586610 Si\n0.449430 0.758190 0.012344 Si\n0.050570 0.758190 0.012344 Si\n0.445518 0.470845 0.775183 Si\n0.054482 0.470845 0.775183 Si\n0.945518 0.529155 0.224817 Si\n0.554482 0.529155 0.224817 Si\n0.949430 0.241810 0.987656 Si\n0.550570 0.241810 0.987656 Si\n0.954253 0.260820 0.413390 Si\n0.545747 0.260820 0.413390 Si\n0.451956 0.090558 0.257064 Si\n0.048044 0.090558 0.257064 Si\n0.750000 0.951742 0.706239 O\n0.945241 0.777635 0.876514 O\n0.554759 0.777635 0.876514 O\n0.250000 0.810426 0.969803 O\n0.465830 0.867046 0.628430 O\n0.034170 0.867046 0.628430 O\n0.932327 0.976410 0.243388 O\n0.567673 0.976410 0.243388 O\n0.250000 0.711047 0.564228 O\n0.930031 0.758925 0.462154 O\n0.569969 0.758925 0.462154 O\n0.960563 0.835966 0.091908 O\n0.539437 0.835966 0.091908 O\n0.530859 0.617307 0.712069 O\n0.969141 0.617307 0.712069 O\n0.250000 0.485555 0.826949 O\n0.941057 0.399477 0.907217 O\n0.558943 0.399477 0.907217 O\n0.949291 0.603122 0.325209 O\n0.550709 0.603122 0.325209 O\n0.449291 0.396878 0.674791 O\n0.050709 0.396878 0.674791 O\n0.441057 0.600523 0.092783 O\n0.058943 0.600523 0.092783 O\n0.750000 0.514445 0.173051 O\n0.469141 0.382693 0.287931 O\n0.030859 0.382693 0.287931 O\n0.039437 0.164034 0.908092 O\n0.460563 0.164034 0.908092 O\n0.430031 0.241075 0.537846 O\n0.069969 0.241075 0.537846 O\n0.750000 0.288953 0.435772 O\n0.432327 0.023590 0.756612 O\n0.067673 0.023590 0.756612 O\n0.965830 0.132954 0.371570 O\n0.534170 0.132954 0.371570 O\n0.750000 0.189574 0.030197 O\n0.445241 0.222365 0.123486 O\n0.054759 0.222365 0.123486 O\n0.250000 0.048258 0.293761 O\n",
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{
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{
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"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",
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"elements": [
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],
"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,
"energy_per_atom": -6.74078511625,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -473.78452837,
"band_gap": 3.0163,
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"is_magnetic": false,
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"updated_at": "2021-11-28T01:38:29.639000Z",
"spacegroup": 88
},
{
"id": "mp-999337",
"created_at": "2022-09-04T14:48:08.820045Z",
"structure_string": "Ni1 H1 O2\n1.0\n-1.488828 -2.579943 -0.001047\n-1.488526 2.579768 0.001400\n0.000514 -0.002253 -4.579249\nNi H O\n1 1 2\ndirect\n0.999957 0.000000 0.007101 Ni\n0.333531 0.666633 0.443563 H\n0.666610 0.333416 0.790532 O\n0.333302 0.666652 0.228834 O\n",
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"elements": [
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],
"chemical_system": "H-Ni-O",
"density": 4.3291146726559155,
"density_atomic": 0.1137208206396399,
"volume": 35.1738580279442,
"volume_molar": 5.2955481029134,
"formula_full": "Ni1 H1 O2",
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"updated_at": "2021-11-28T01:38:26.133000Z",
"spacegroup": 156
},
{
"id": "mp-1214724",
"created_at": "2022-09-04T14:48:08.820331Z",
"structure_string": "Ba4 Ca2 Mn2 V4 F28\n1.0\n2.737745 6.999697 0.000000\n-2.737745 6.999697 0.000000\n0.000000 0.415015 15.289968\nBa Ca Mn V F\n4 2 2 4 28\ndirect\n0.645311 0.733761 0.877294 Ba\n0.354689 0.266239 0.122706 Ba\n0.266239 0.354689 0.622706 Ba\n0.733761 0.645311 0.377294 Ba\n0.951539 0.048461 0.750000 Ca\n0.048461 0.951539 0.250000 Ca\n0.000000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.622817 0.618774 0.623515 V\n0.377183 0.381226 0.376485 V\n0.381226 0.377183 0.876485 V\n0.618774 0.622817 0.123515 V\n0.406215 0.764388 0.516071 F\n0.593785 0.235612 0.483929 F\n0.235612 0.593785 0.983929 F\n0.764388 0.406215 0.016071 F\n0.692375 0.812817 0.589964 F\n0.307625 0.187183 0.410036 F\n0.187183 0.307625 0.910036 F\n0.812817 0.692375 0.089964 F\n0.668042 0.071502 0.953080 F\n0.331958 0.928498 0.046920 F\n0.928498 0.331958 0.546920 F\n0.071502 0.668042 0.453080 F\n0.550382 0.124113 0.776999 F\n0.449618 0.875887 0.223001 F\n0.875887 0.449618 0.723001 F\n0.124113 0.550382 0.276999 F\n0.849088 0.036928 0.122588 F\n0.150912 0.963072 0.877412 F\n0.963072 0.150912 0.377412 F\n0.036928 0.849088 0.622588 F\n0.342779 0.905304 0.702759 F\n0.657221 0.094696 0.297241 F\n0.094696 0.657221 0.797241 F\n0.905304 0.342779 0.202759 F\n0.593390 0.388390 0.656378 F\n0.406610 0.611610 0.343622 F\n0.611610 0.406610 0.843622 F\n0.388390 0.593390 0.156378 F\n",
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"formula_full": "Ba4 Ca2 Mn2 V4 F28",
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}
]
}