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{
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"results": [
{
"id": "mp-756664",
"created_at": "2022-09-04T14:41:29.403498Z",
"structure_string": "Li6 Fe6 B6 O18\n1.0\n0.000689 0.003673 6.290920\n8.206533 0.001309 0.000746\n-4.101192 7.104077 3.149050\nLi Fe B O\n6 6 6 18\ndirect\n0.758026 0.282613 0.983795 Li\n0.258286 0.282703 0.983655 Li\n0.101308 0.015815 0.298548 Li\n0.600220 0.015804 0.298437 Li\n0.888713 0.701237 0.717484 Li\n0.393458 0.701094 0.717607 Li\n0.493196 0.631950 0.014480 Fe\n0.684441 0.992432 0.629857 Fe\n0.185681 0.992079 0.628190 Fe\n0.819349 0.370332 0.361749 Fe\n0.319402 0.369703 0.361344 Fe\n0.996932 0.638045 0.007146 Fe\n0.916869 0.334005 0.666420 B\n0.416189 0.333931 0.666236 B\n0.000151 0.000086 0.999597 B\n0.500102 0.997810 0.999588 B\n0.083282 0.667115 0.333608 B\n0.583730 0.667256 0.333743 B\n0.543115 0.108405 0.914075 O\n0.043331 0.109381 0.913732 O\n0.902592 0.086076 0.195106 O\n0.402079 0.086265 0.195692 O\n0.553974 0.803409 0.891105 O\n0.054294 0.804934 0.890379 O\n0.960821 0.138915 0.578784 O\n0.460650 0.138780 0.578462 O\n0.819153 0.441048 0.861947 O\n0.317388 0.440713 0.861634 O\n0.970089 0.421808 0.559282 O\n0.470640 0.421718 0.559068 O\n0.123417 0.472326 0.253693 O\n0.623298 0.472444 0.253771 O\n0.985063 0.783200 0.528245 O\n0.485689 0.783168 0.528514 O\n0.142837 0.746469 0.217257 O\n0.642234 0.746929 0.217772 O\n",
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"elements": [
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"B",
"O"
],
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"formula_full": "Li6 Fe6 B6 O18",
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"updated_at": "2021-11-28T01:35:21.505000Z",
"spacegroup": 174
},
{
"id": "mp-1209550",
"created_at": "2022-09-04T14:39:45.926485Z",
"structure_string": "Rb8 Li8 Mo8 H8 O32\n1.0\n7.956324 0.000000 0.000000\n0.000000 11.001475 0.000000\n0.000000 0.000000 13.113469\nRb Li Mo H O\n8 8 8 8 32\ndirect\n0.192530 0.799757 0.870406 Rb\n0.807470 0.200243 0.129594 Rb\n0.307470 0.299757 0.129594 Rb\n0.807470 0.700243 0.370406 Rb\n0.692530 0.700243 0.870406 Rb\n0.192530 0.299757 0.629594 Rb\n0.692530 0.200243 0.629594 Rb\n0.307470 0.799757 0.370406 Rb\n0.029418 0.587970 0.685502 Li\n0.970582 0.412030 0.314498 Li\n0.470582 0.087970 0.314498 Li\n0.970582 0.912030 0.185502 Li\n0.529418 0.912030 0.685502 Li\n0.029418 0.087970 0.814498 Li\n0.529418 0.412030 0.814498 Li\n0.470582 0.587970 0.185502 Li\n0.434311 0.623820 0.625936 Mo\n0.565689 0.376180 0.374064 Mo\n0.065689 0.123820 0.374064 Mo\n0.565689 0.876180 0.125936 Mo\n0.934311 0.876180 0.625936 Mo\n0.434311 0.123820 0.874064 Mo\n0.934311 0.376180 0.874064 Mo\n0.065689 0.623820 0.125936 Mo\n0.348839 0.538101 0.901070 H\n0.651161 0.461899 0.098930 H\n0.151161 0.038101 0.098930 H\n0.651161 0.961899 0.401070 H\n0.848839 0.961899 0.901070 H\n0.348839 0.038101 0.598930 H\n0.848839 0.461899 0.598930 H\n0.151161 0.538101 0.401070 H\n0.224441 0.567447 0.603244 O\n0.775559 0.432553 0.396756 O\n0.275559 0.067447 0.396756 O\n0.775559 0.932553 0.103244 O\n0.724441 0.932553 0.603244 O\n0.224441 0.067447 0.896756 O\n0.724441 0.432553 0.896756 O\n0.275559 0.567447 0.103244 O\n0.031699 0.837779 0.508397 O\n0.968301 0.162221 0.491603 O\n0.468301 0.337779 0.491603 O\n0.968301 0.662221 0.008397 O\n0.531699 0.662221 0.508397 O\n0.031699 0.337779 0.991603 O\n0.531699 0.162221 0.991603 O\n0.468301 0.837779 0.008397 O\n0.053906 0.986214 0.697711 O\n0.946094 0.013786 0.302289 O\n0.446094 0.486214 0.302289 O\n0.946094 0.513786 0.197711 O\n0.553906 0.513786 0.697711 O\n0.053906 0.486214 0.802289 O\n0.553906 0.013786 0.802289 O\n0.446094 0.986214 0.197711 O\n0.422850 0.759318 0.704823 O\n0.577150 0.240682 0.295177 O\n0.077150 0.259318 0.295177 O\n0.577150 0.740682 0.204823 O\n0.922850 0.740682 0.704823 O\n0.422850 0.259318 0.795177 O\n0.922850 0.240682 0.795177 O\n0.077150 0.759318 0.204823 O\n",
"nsites": 64,
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"elements": [
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"Li",
"Mo",
"H",
"O"
],
"chemical_system": "H-Li-Mo-O-Rb",
"density": 2.932151880491326,
"density_atomic": 0.055756949291240504,
"volume": 1147.8389835445048,
"volume_molar": 10.80069988862552,
"formula_full": "Rb8 Li8 Mo8 H8 O32",
"formula_reduced": "RbLiMoHO4",
"formula_anonymous": "ABCDE4",
"energy": -400.13399815,
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"is_stable": null,
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"energy_uncorrected": -352.53399815,
"band_gap": 2.6602,
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"total_magnetization": 7.9396198,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:27.964000Z",
"spacegroup": 61
},
{
"id": "mp-1197215",
"created_at": "2022-09-04T14:42:46.701244Z",
"structure_string": "H24 C4 S2 N20 O16\n1.0\n-5.731427 0.000000 -3.360621\n5.731427 0.000000 -3.360621\n0.000000 -15.690458 3.360621\nH C S N O\n24 4 2 20 16\ndirect\n0.667104 0.446867 0.532248 H\n0.914619 0.134857 0.467752 H\n0.696867 0.417104 0.032248 H\n0.384857 0.664619 0.967752 H\n0.438052 0.176797 0.543306 H\n0.633491 0.894746 0.456694 H\n0.426797 0.188052 0.043306 H\n0.144746 0.383491 0.956694 H\n0.483595 0.270639 0.679353 H\n0.591286 0.804242 0.320647 H\n0.520639 0.233595 0.179353 H\n0.054242 0.341286 0.820647 H\n0.647592 0.530328 0.809713 H\n0.720615 0.837879 0.190287 H\n0.780328 0.397592 0.309713 H\n0.087879 0.470615 0.690287 H\n0.773988 0.834345 0.810057 H\n0.024288 0.963930 0.189943 H\n0.084345 0.523988 0.310057 H\n0.213930 0.774288 0.689943 H\n0.396884 0.417745 0.539713 H\n0.878032 0.857170 0.460287 H\n0.667745 0.146884 0.039713 H\n0.107170 0.628032 0.960287 H\n0.670434 0.633344 0.692366 C\n0.940978 0.978067 0.307634 C\n0.883344 0.420434 0.192366 C\n0.228067 0.690978 0.807634 C\n0.203595 0.703595 0.500000 S\n0.953595 0.953595 0.000000 S\n0.518385 0.362833 0.559497 N\n0.803336 0.958888 0.440503 N\n0.612833 0.268385 0.059497 N\n0.208888 0.553336 0.940503 N\n0.578746 0.410039 0.649739 N\n0.760301 0.929008 0.350261 N\n0.660039 0.328746 0.149739 N\n0.179008 0.510301 0.850261 N\n0.736709 0.793206 0.639877 N\n0.153329 0.096832 0.360123 N\n0.043206 0.486709 0.139877 N\n0.346832 0.903329 0.860123 N\n0.696978 0.667002 0.776587 N\n0.890415 0.920391 0.223413 N\n0.917002 0.446978 0.276587 N\n0.170391 0.640415 0.723413 N\n0.821132 0.017463 0.671778 N\n0.345685 0.149354 0.328222 N\n0.267463 0.571132 0.171778 N\n0.399354 0.095685 0.828222 N\n0.814590 0.089419 0.747551 O\n0.341868 0.067039 0.252449 O\n0.339419 0.564590 0.247551 O\n0.317039 0.091868 0.752449 O\n0.185429 0.489794 0.529144 O\n0.960650 0.656285 0.470856 O\n0.739794 0.935429 0.029144 O\n0.906285 0.710650 0.970856 O\n0.338242 0.757379 0.428373 O\n0.329006 0.909869 0.571627 O\n0.007379 0.088242 0.928373 O\n0.159869 0.079006 0.071627 O\n0.905608 0.159301 0.621982 O\n0.537319 0.283626 0.378018 O\n0.409301 0.655608 0.121982 O\n0.533626 0.287319 0.878018 O\n",
"nsites": 66,
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"C",
"S",
"N",
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],
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"density": 1.8475047474551194,
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"formula_full": "H24 C4 S2 N20 O16",
"formula_reduced": "H12C2S(N5O4)2",
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"updated_at": "2021-11-28T01:35:58.864000Z",
"spacegroup": 43
},
{
"id": "mp-1212774",
"created_at": "2022-09-04T14:42:54.103248Z",
"structure_string": "Fe2 P2 H6 C2 O14\n1.0\n5.113220 0.000000 0.000000\n-1.653097 7.539342 0.000000\n-2.396406 -1.452044 7.268097\nFe P H C O\n2 2 6 2 14\ndirect\n0.451166 0.708209 0.740638 Fe\n0.548834 0.291791 0.259362 Fe\n0.853198 0.704276 0.459022 P\n0.146802 0.295724 0.540978 P\n0.749134 0.963072 0.395712 H\n0.250866 0.036928 0.604288 H\n0.274554 0.363670 0.934210 H\n0.725446 0.636330 0.065790 H\n0.933181 0.677156 0.948017 H\n0.066819 0.322844 0.051983 H\n0.620592 0.052467 0.971892 C\n0.379408 0.947533 0.028108 C\n0.704354 0.676276 0.597228 O\n0.295646 0.323724 0.402772 O\n0.732299 0.622789 0.940234 O\n0.267701 0.377211 0.059766 O\n0.262444 0.785482 0.945264 O\n0.737556 0.214518 0.054736 O\n0.741715 0.840759 0.333954 O\n0.258285 0.159241 0.666046 O\n0.804979 0.533881 0.315967 O\n0.195021 0.466119 0.684033 O\n0.683615 0.968248 0.846923 O\n0.316385 0.031752 0.153077 O\n0.181262 0.795494 0.554617 O\n0.818738 0.204506 0.445383 O\n",
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],
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"formula_full": "Fe2 P2 H6 C2 O14",
"formula_reduced": "FePH3CO7",
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},
{
"id": "mp-706632",
"created_at": "2022-09-04T14:48:06.994347Z",
"structure_string": "H60 Rh4 Br12 N20\n1.0\n7.117632 0.000000 0.000000\n0.000000 11.096000 0.000000\n0.000000 0.000000 14.101396\nH Rh Br N\n60 4 12 20\ndirect\n0.091139 0.025878 0.153543 H\n0.408861 0.474122 0.653543 H\n0.908861 0.525878 0.846457 H\n0.591139 0.974122 0.346457 H\n0.908861 0.974122 0.846457 H\n0.591139 0.525878 0.346457 H\n0.091139 0.474122 0.153543 H\n0.408861 0.025878 0.653543 H\n0.132612 0.030075 0.037215 H\n0.367388 0.469925 0.537215 H\n0.867388 0.530075 0.962785 H\n0.632612 0.969925 0.462785 H\n0.867388 0.969925 0.962785 H\n0.632612 0.530075 0.462785 H\n0.132612 0.469925 0.037215 H\n0.367388 0.030075 0.537215 H\n0.309859 0.028168 0.113845 H\n0.190141 0.471832 0.613845 H\n0.690141 0.528168 0.886155 H\n0.809859 0.971832 0.386155 H\n0.690141 0.971832 0.886155 H\n0.809859 0.528168 0.386155 H\n0.309859 0.471832 0.113845 H\n0.190141 0.028168 0.613845 H\n0.993272 0.250000 0.267456 H\n0.506728 0.250000 0.767456 H\n0.006728 0.750000 0.732544 H\n0.493272 0.750000 0.232544 H\n0.865735 0.174574 0.188713 H\n0.634265 0.325426 0.688713 H\n0.134265 0.674574 0.811287 H\n0.365735 0.825426 0.311287 H\n0.134265 0.825426 0.811287 H\n0.365735 0.674574 0.311287 H\n0.865735 0.325426 0.188713 H\n0.634265 0.174574 0.688713 H\n0.528255 0.250000 0.044476 H\n0.971745 0.250000 0.544476 H\n0.471745 0.750000 0.955524 H\n0.028255 0.750000 0.455524 H\n0.397517 0.325551 0.967288 H\n0.102483 0.174449 0.467288 H\n0.602483 0.825551 0.032712 H\n0.897517 0.674449 0.532712 H\n0.602483 0.674449 0.032712 H\n0.897517 0.825551 0.532712 H\n0.397517 0.174449 0.967288 H\n0.102483 0.325551 0.467288 H\n0.297962 0.250000 0.281317 H\n0.202038 0.250000 0.781317 H\n0.702038 0.750000 0.718683 H\n0.797962 0.750000 0.218683 H\n0.447302 0.325710 0.214752 H\n0.052698 0.174290 0.714752 H\n0.552698 0.825710 0.785248 H\n0.947302 0.674290 0.285248 H\n0.552698 0.674290 0.785248 H\n0.947302 0.825710 0.285248 H\n0.447302 0.174290 0.214752 H\n0.052698 0.325710 0.714752 H\n0.173511 0.250000 0.103134 Rh\n0.326489 0.250000 0.603134 Rh\n0.826489 0.750000 0.896866 Rh\n0.673511 0.750000 0.396866 Rh\n0.943401 0.250000 0.965995 Br\n0.556599 0.250000 0.465995 Br\n0.056599 0.750000 0.034005 Br\n0.443401 0.750000 0.534005 Br\n0.847595 0.501298 0.648174 Br\n0.652405 0.998702 0.148174 Br\n0.152405 0.001298 0.351826 Br\n0.347595 0.498702 0.851826 Br\n0.152405 0.498702 0.351826 Br\n0.347595 0.001298 0.851826 Br\n0.847595 0.998702 0.648174 Br\n0.652405 0.501298 0.148174 Br\n0.362915 0.250000 0.216551 N\n0.137085 0.250000 0.716551 N\n0.637085 0.750000 0.783449 N\n0.862915 0.750000 0.283449 N\n0.948807 0.250000 0.198502 N\n0.551193 0.250000 0.698502 N\n0.051193 0.750000 0.801498 N\n0.448807 0.750000 0.301498 N\n0.401355 0.250000 0.010004 N\n0.098645 0.250000 0.510004 N\n0.598645 0.750000 0.989996 N\n0.901355 0.750000 0.489996 N\n0.176644 0.061622 0.102167 N\n0.323356 0.438378 0.602167 N\n0.823356 0.561622 0.897833 N\n0.676644 0.938378 0.397833 N\n0.823356 0.938378 0.897833 N\n0.676644 0.561622 0.397833 N\n0.176644 0.438378 0.102167 N\n0.323356 0.061622 0.602167 N\n",
"nsites": 96,
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"elements": [
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"Br",
"N"
],
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"volume": 1113.6894021087621,
"volume_molar": 6.986244106686674,
"formula_full": "H60 Rh4 Br12 N20",
"formula_reduced": "H15RhBr3N5",
"formula_anonymous": "AB3C5D15",
"energy": -478.41045532,
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"updated_at": "2021-11-28T01:38:27.297000Z",
"spacegroup": 62
},
{
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"created_at": "2022-09-04T14:42:50.972735Z",
"structure_string": "Ga4 H24 C8 Se4 I12\n1.0\n13.075353 0.000000 0.000000\n0.000000 7.881552 0.000000\n0.000000 5.406141 11.542133\nGa H C Se I\n4 24 8 4 12\ndirect\n0.701200 0.768413 0.360534 Ga\n0.798800 0.768413 0.860534 Ga\n0.298800 0.231587 0.639466 Ga\n0.201200 0.231587 0.139466 Ga\n0.640949 0.266944 0.344516 H\n0.859051 0.266944 0.844516 H\n0.359051 0.733056 0.655484 H\n0.140949 0.733056 0.155484 H\n0.687280 0.378679 0.198046 H\n0.812720 0.378679 0.698046 H\n0.312720 0.621321 0.801954 H\n0.187280 0.621321 0.301954 H\n0.602924 0.179098 0.240080 H\n0.897076 0.179098 0.740080 H\n0.397076 0.820902 0.759920 H\n0.102924 0.820902 0.259920 H\n0.869967 0.001823 0.162489 H\n0.630033 0.001823 0.662489 H\n0.130033 0.998177 0.837511 H\n0.369967 0.998177 0.337511 H\n0.895686 0.241340 0.135829 H\n0.604314 0.241340 0.635829 H\n0.104314 0.758660 0.864171 H\n0.395686 0.758660 0.364171 H\n0.772766 0.177610 0.097113 H\n0.727234 0.177610 0.597113 H\n0.227234 0.822390 0.902887 H\n0.272766 0.822390 0.402887 H\n0.663661 0.245968 0.268156 C\n0.836339 0.245968 0.768156 C\n0.336339 0.754032 0.731844 C\n0.163661 0.754032 0.231844 C\n0.836929 0.132514 0.157674 C\n0.663071 0.132514 0.657674 C\n0.163071 0.867486 0.842326 C\n0.336929 0.867486 0.342326 C\n0.785328 0.082936 0.313315 Se\n0.714672 0.082936 0.813315 Se\n0.214672 0.917064 0.686685 Se\n0.285328 0.917064 0.186685 Se\n0.594200 0.707815 0.541184 I\n0.905800 0.707815 0.041184 I\n0.405800 0.292185 0.458816 I\n0.094200 0.292185 0.958816 I\n0.596474 0.808722 0.180990 I\n0.903526 0.808722 0.680990 I\n0.403526 0.191278 0.819010 I\n0.096474 0.191278 0.319010 I\n0.855013 0.547002 0.401677 I\n0.644987 0.547002 0.901677 I\n0.144987 0.452998 0.598323 I\n0.355013 0.452998 0.098323 I\n",
"nsites": 52,
"nelements": 5,
"elements": [
"Ga",
"H",
"C",
"Se",
"I"
],
"chemical_system": "C-Ga-H-I-Se",
"density": 3.124144538859718,
"density_atomic": 0.04371717614792891,
"volume": 1189.463835084954,
"volume_molar": 13.77522816117504,
"formula_full": "Ga4 H24 C8 Se4 I12",
"formula_reduced": "GaH6C2SeI3",
"formula_anonymous": "ABC2D3E6",
"energy": -220.20032873,
"energy_per_atom": -4.234621706346154,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -213.76432873,
"band_gap": 2.6612,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0004342,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:52.791000Z",
"spacegroup": 14
},
{
"id": "mp-758419",
"created_at": "2022-09-04T14:41:49.076558Z",
"structure_string": "Li10 V2 P8 O28\n1.0\n7.086150 0.000000 0.000000\n3.064881 8.277888 0.000000\n1.983110 1.464522 8.802168\nLi V P O\n10 2 8 28\ndirect\n0.305817 0.183630 0.277544 Li\n0.233480 0.244265 0.592547 Li\n0.757972 0.259003 0.116103 Li\n0.036302 0.525189 0.134544 Li\n0.417281 0.478004 0.349537 Li\n0.582719 0.521996 0.650463 Li\n0.963698 0.474811 0.865456 Li\n0.242028 0.740997 0.883897 Li\n0.766520 0.755735 0.407453 Li\n0.694183 0.816370 0.722456 Li\n0.870613 0.125455 0.763906 V\n0.129387 0.874545 0.236094 V\n0.168778 0.118717 0.983397 P\n0.694444 0.108616 0.450936 P\n0.413970 0.337934 0.951165 P\n0.868166 0.382539 0.428939 P\n0.131834 0.617461 0.571061 P\n0.586030 0.662066 0.048835 P\n0.305556 0.891384 0.549064 P\n0.831222 0.881283 0.016603 P\n0.175411 0.020535 0.649531 O\n0.079275 0.141334 0.149406 O\n0.777431 0.065637 0.009889 O\n0.732372 0.060756 0.617100 O\n0.029530 0.228983 0.866254 O\n0.471074 0.169404 0.432972 O\n0.370011 0.170744 0.933310 O\n0.068397 0.378416 0.327064 O\n0.460560 0.312216 0.111601 O\n0.765613 0.270677 0.372197 O\n0.595126 0.338151 0.822533 O\n0.903930 0.307939 0.594333 O\n0.219135 0.483844 0.928374 O\n0.296216 0.450867 0.574990 O\n0.703784 0.549133 0.425010 O\n0.780865 0.516156 0.071626 O\n0.096070 0.692061 0.405667 O\n0.404874 0.661849 0.177467 O\n0.234387 0.729323 0.627803 O\n0.539440 0.687784 0.888399 O\n0.931603 0.621584 0.672936 O\n0.629989 0.829256 0.066690 O\n0.528926 0.830596 0.567028 O\n0.970471 0.771017 0.133746 O\n0.267628 0.939244 0.382900 O\n0.222569 0.934363 0.990111 O\n0.920725 0.858666 0.850594 O\n0.824589 0.979465 0.350469 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Li",
"V",
"P",
"O"
],
"chemical_system": "Li-O-P-V",
"density": 2.7885719962538857,
"density_atomic": 0.0929654758669856,
"volume": 516.320704566479,
"volume_molar": 6.477824917086899,
"formula_full": "Li10 V2 P8 O28",
"formula_reduced": "Li5V(P2O7)2",
"formula_anonymous": "AB4C5D14",
"energy": -347.23842616,
"energy_per_atom": -7.234133878333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -324.60242616,
"band_gap": 2.6612000000000005,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9970348,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:40.475000Z",
"spacegroup": 2
}
]
}