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{
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"results": [
{
"id": "mp-562382",
"created_at": "2022-09-04T14:39:35.987220Z",
"structure_string": "Na4 Co4 B4 P8 H8 O36\n1.0\n11.499281 0.000000 0.000000\n0.000000 6.586166 0.000000\n0.000000 2.864879 9.292089\nNa Co B P H O\n4 4 4 8 8 36\ndirect\n0.312978 0.069795 0.448406 Na\n0.187022 0.069795 0.948406 Na\n0.687022 0.930205 0.551594 Na\n0.812978 0.930205 0.051594 Na\n0.923592 0.618710 0.598562 Co\n0.076408 0.381290 0.401438 Co\n0.423592 0.381290 0.901438 Co\n0.576408 0.618710 0.098562 Co\n0.955421 0.269294 0.151862 B\n0.544579 0.269294 0.651862 B\n0.455421 0.730706 0.348138 B\n0.044579 0.730706 0.848138 B\n0.327116 0.471097 0.565123 P\n0.062617 0.923817 0.317431 P\n0.437383 0.923817 0.817431 P\n0.937383 0.076183 0.682569 P\n0.827116 0.528903 0.934877 P\n0.562617 0.076183 0.182569 P\n0.172884 0.471097 0.065123 P\n0.672884 0.528903 0.434877 P\n0.828810 0.262041 0.790257 H\n0.328810 0.737959 0.709743 H\n0.671190 0.262041 0.290257 H\n0.136203 0.575966 0.725676 H\n0.636203 0.424034 0.774324 H\n0.171190 0.737959 0.209743 H\n0.863797 0.424034 0.274324 H\n0.363797 0.575966 0.225677 H\n0.358595 0.693611 0.452835 O\n0.546882 0.034690 0.725292 O\n0.274320 0.368937 0.013227 O\n0.858595 0.306389 0.047165 O\n0.528269 0.298813 0.087833 O\n0.694385 0.487399 0.289041 O\n0.444670 0.603543 0.247913 O\n0.614608 0.929665 0.103882 O\n0.141405 0.693611 0.952835 O\n0.385392 0.070335 0.896118 O\n0.471731 0.701187 0.912167 O\n0.305615 0.512601 0.710959 O\n0.067326 0.317432 0.072468 O\n0.567326 0.682568 0.427532 O\n0.953118 0.034690 0.225292 O\n0.885392 0.929665 0.603882 O\n0.453118 0.965310 0.274708 O\n0.055330 0.603543 0.747913 O\n0.114608 0.070335 0.396118 O\n0.432674 0.317432 0.572468 O\n0.774320 0.631063 0.486773 O\n0.641405 0.306389 0.547165 O\n0.555330 0.396457 0.752087 O\n0.194385 0.512601 0.210959 O\n0.844631 0.106081 0.796347 O\n0.046882 0.965310 0.774708 O\n0.944670 0.396457 0.252087 O\n0.028269 0.701187 0.412167 O\n0.344631 0.893919 0.703653 O\n0.655369 0.106081 0.296347 O\n0.725680 0.631063 0.986773 O\n0.225680 0.368937 0.513227 O\n0.805615 0.487399 0.789041 O\n0.155369 0.893919 0.203653 O\n0.971731 0.298813 0.587833 O\n0.932674 0.682568 0.927532 O\n",
"nsites": 64,
"nelements": 6,
"elements": [
"Na",
"Co",
"B",
"P",
"H",
"O"
],
"chemical_system": "B-Co-H-Na-O-P",
"density": 2.8380117982286155,
"density_atomic": 0.09094173884931914,
"volume": 703.7472651148803,
"volume_molar": 6.6219767031044485,
"formula_full": "Na4 Co4 B4 P8 H8 O36",
"formula_reduced": "NaCoBP2H2O9",
"formula_anonymous": "ABCD2E2F9",
"energy": -457.01140756,
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"energy_uncorrected": -425.72740756,
"band_gap": 3.0603,
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"is_magnetic": true,
"total_magnetization": 12.0001631,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:39.998000Z",
"spacegroup": 14
},
{
"id": "mp-861267",
"created_at": "2022-09-04T14:39:38.539537Z",
"structure_string": "Li12 Mn1 V3 P4 C4 O28\n1.0\n6.624613 0.000000 0.000000\n0.000000 8.503437 0.000000\n0.000000 0.871302 9.976222\nLi Mn V P C O\n12 1 3 4 4 28\ndirect\n0.000000 0.902919 0.618428 Li\n0.000000 0.907127 0.118636 Li\n0.223604 0.721854 0.875539 Li\n0.776396 0.721854 0.875539 Li\n0.223369 0.724017 0.376402 Li\n0.776631 0.724017 0.376402 Li\n0.724743 0.277688 0.624000 Li\n0.275257 0.277688 0.624000 Li\n0.722700 0.277065 0.123308 Li\n0.277300 0.277065 0.123308 Li\n0.500000 0.095084 0.882371 Li\n0.500000 0.094644 0.382566 Li\n0.000000 0.339544 0.389760 Mn\n0.500000 0.669881 0.604033 V\n0.500000 0.670050 0.103578 V\n0.000000 0.329890 0.896899 V\n0.000000 0.587699 0.641106 P\n0.000000 0.591269 0.138118 P\n0.500000 0.411066 0.860010 P\n0.500000 0.410923 0.360354 P\n0.500000 0.964452 0.650609 C\n0.500000 0.964459 0.150397 C\n0.000000 0.035371 0.849631 C\n0.000000 0.032869 0.351040 C\n0.500000 0.924732 0.527901 O\n0.000000 0.889560 0.822549 O\n0.500000 0.924985 0.027711 O\n0.500000 0.851484 0.747357 O\n0.000000 0.886940 0.321660 O\n0.500000 0.851371 0.247129 O\n0.182414 0.690017 0.587887 O\n0.817586 0.690017 0.587887 O\n0.182936 0.692092 0.084820 O\n0.817064 0.692092 0.084820 O\n0.500000 0.577837 0.910436 O\n0.000000 0.569730 0.797979 O\n0.500000 0.577788 0.410623 O\n0.000000 0.575228 0.294881 O\n0.500000 0.430466 0.703369 O\n0.000000 0.420248 0.591415 O\n0.500000 0.430319 0.203599 O\n0.000000 0.421960 0.091682 O\n0.317517 0.308401 0.912930 O\n0.682483 0.308401 0.912930 O\n0.683261 0.308803 0.412814 O\n0.316739 0.308803 0.412814 O\n0.000000 0.148803 0.753108 O\n0.500000 0.110680 0.677620 O\n0.000000 0.145797 0.254022 O\n0.000000 0.075235 0.972445 O\n0.500000 0.110620 0.177571 O\n0.000000 0.069099 0.474006 O\n",
"nsites": 52,
"nelements": 6,
"elements": [
"Li",
"Mn",
"V",
"P",
"C",
"O"
],
"chemical_system": "C-Li-Mn-O-P-V",
"density": 2.6917500080708887,
"density_atomic": 0.09252992875042551,
"volume": 561.9803311451363,
"volume_molar": 6.5083166509758135,
"formula_full": "Li12 Mn1 V3 P4 C4 O28",
"formula_reduced": "Li12MnV3P4(CO7)4",
"formula_anonymous": "AB3C4D4E12F28",
"energy": -382.49524635,
"energy_per_atom": -7.3556778144230766,
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"band_gap": 2.7204,
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"updated_at": "2021-11-28T01:34:25.098000Z",
"spacegroup": 6
},
{
"id": "mp-534935",
"created_at": "2022-09-04T14:39:35.477810Z",
"structure_string": "Sr3 Pr10 Al12 Si18 N36 O18\n1.0\n9.559613 6.762519 0.000000\n-9.559613 6.762519 0.000000\n0.000000 6.746044 9.570612\nSr Pr Al Si N O\n3 10 12 18 36 18\ndirect\n0.999069 0.999069 0.000850 Sr\n0.000363 0.575351 0.679913 Sr\n0.575351 0.000363 0.679913 Sr\n0.674675 0.674675 0.748077 Pr\n0.575645 0.323865 0.998678 Pr\n0.675690 0.249531 0.329676 Pr\n0.750464 0.426204 0.578295 Pr\n0.324219 0.998517 0.424928 Pr\n0.998517 0.324219 0.424928 Pr\n0.426204 0.750464 0.578295 Pr\n0.323865 0.575645 0.998678 Pr\n0.249531 0.675690 0.329676 Pr\n0.423773 0.423773 0.251957 Pr\n0.162484 0.162484 0.590732 Al\n0.754212 0.754212 0.407829 Al\n0.408675 0.161824 0.837365 Al\n0.999546 0.837178 0.754125 Al\n0.752801 0.589950 0.246829 Al\n0.246374 0.000420 0.162721 Al\n0.837765 0.246484 0.999602 Al\n0.161824 0.408675 0.837365 Al\n0.000420 0.246374 0.162721 Al\n0.246484 0.837765 0.999602 Al\n0.589950 0.752801 0.246829 Al\n0.837178 0.999546 0.754125 Al\n0.300116 0.300116 0.999855 Si\n0.160603 0.160603 0.300935 Si\n0.461190 0.461190 0.699054 Si\n0.698816 0.698816 0.000337 Si\n0.460761 0.300546 0.538846 Si\n0.999898 0.839227 0.462192 Si\n0.698377 0.157963 0.840782 Si\n0.838803 0.537825 0.001448 Si\n0.999582 0.299951 0.699870 Si\n0.299951 0.999582 0.699870 Si\n0.000954 0.701542 0.299134 Si\n0.157963 0.698377 0.840782 Si\n0.000519 0.538801 0.161024 Si\n0.538801 0.000519 0.161024 Si\n0.300546 0.460761 0.538846 Si\n0.701542 0.000954 0.299134 Si\n0.537825 0.838803 0.001448 Si\n0.839227 0.999898 0.462192 Si\n0.477296 0.327246 0.672563 N\n0.311097 0.157206 0.999996 N\n0.694259 0.548605 0.001416 N\n0.000019 0.697350 0.448096 N\n0.448323 0.145702 0.549790 N\n0.149801 0.000362 0.327381 N\n0.305488 0.999756 0.844828 N\n0.672116 0.149902 0.000541 N\n0.852647 0.300546 0.696169 N\n0.157025 0.000290 0.688486 N\n0.847277 0.690744 0.308127 N\n0.849163 0.520245 0.152224 N\n0.997841 0.674224 0.855920 N\n0.145702 0.448323 0.549790 N\n0.999756 0.305488 0.844828 N\n0.844879 0.153758 0.155600 N\n0.004148 0.553403 0.302343 N\n0.300546 0.852647 0.696169 N\n0.149902 0.672116 0.000541 N\n0.153758 0.844879 0.155600 N\n0.553403 0.004148 0.302343 N\n0.157206 0.311097 0.999996 N\n0.000362 0.149801 0.327381 N\n0.327246 0.477296 0.672563 N\n0.697350 0.000019 0.448096 N\n0.000290 0.157025 0.688486 N\n0.690744 0.847277 0.308127 N\n0.304315 0.304315 0.145356 N\n0.448515 0.448515 0.854876 N\n0.520245 0.849163 0.152224 N\n0.674224 0.997841 0.855920 N\n0.548605 0.694259 0.001416 N\n0.850176 0.850176 0.476647 N\n0.326987 0.326987 0.523451 N\n0.687407 0.687407 0.154584 N\n0.842055 0.842055 0.847857 N\n0.188997 0.188997 0.421282 O\n0.609677 0.609677 0.576199 O\n0.576677 0.185881 0.814025 O\n0.498053 0.249867 0.251130 O\n0.734598 0.493892 0.754958 O\n0.000725 0.816731 0.608904 O\n0.608171 0.422545 0.389926 O\n0.811649 0.389462 0.000580 O\n0.390653 0.001676 0.187238 O\n0.266066 0.759364 0.487841 O\n0.759364 0.266066 0.487841 O\n0.001676 0.390653 0.187238 O\n0.185881 0.576677 0.814025 O\n0.422545 0.608171 0.389926 O\n0.389463 0.811649 0.000580 O\n0.249867 0.498053 0.251130 O\n0.493892 0.734598 0.754958 O\n0.816732 0.000725 0.608904 O\n",
"nsites": 97,
"nelements": 6,
"elements": [
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"Pr",
"Al",
"Si",
"N",
"O"
],
"chemical_system": "Al-N-O-Pr-Si-Sr",
"density": 4.419632802076008,
"density_atomic": 0.0783886561410724,
"volume": 1237.423943401117,
"volume_molar": 7.682413574181237,
"formula_full": "Sr3 Pr10 Al12 Si18 N36 O18",
"formula_reduced": "Sr3Pr10Al12Si18(N2O)18",
"formula_anonymous": "A3B10C12D18E18F36",
"energy": -788.82501983,
"energy_per_atom": -8.13221669927835,
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"band_gap": 2.9111,
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"updated_at": "2021-11-28T01:34:23.893000Z",
"spacegroup": 8
},
{
"id": "mp-556025",
"created_at": "2022-09-04T14:39:33.597473Z",
"structure_string": "Mg2 H16 C4 S4 N4 O8\n1.0\n9.092453 0.000000 0.000000\n0.000000 7.592966 0.000000\n0.000000 3.411146 7.213280\nMg H C S N O\n2 16 4 4 4 8\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.000000 Mg\n0.057561 0.155433 0.246167 H\n0.557561 0.344567 0.753833 H\n0.462471 0.107496 0.208525 H\n0.962471 0.392504 0.791475 H\n0.942439 0.844567 0.753833 H\n0.879467 0.054876 0.674772 H\n0.805810 0.320028 0.875903 H\n0.620533 0.554876 0.674772 H\n0.694190 0.820028 0.875903 H\n0.537529 0.892504 0.791475 H\n0.305810 0.179972 0.124097 H\n0.379467 0.445124 0.325228 H\n0.037529 0.607496 0.208525 H\n0.194190 0.679972 0.124097 H\n0.120533 0.945124 0.325228 H\n0.442439 0.655433 0.246167 H\n0.290799 0.140773 0.730967 C\n0.709201 0.859227 0.269033 C\n0.790799 0.359227 0.269033 C\n0.209201 0.640773 0.730967 C\n0.439433 0.189169 0.603503 S\n0.560567 0.810831 0.396497 S\n0.939433 0.310831 0.396497 S\n0.060567 0.689169 0.603503 S\n0.183888 0.102805 0.823548 N\n0.316112 0.602805 0.823548 N\n0.816112 0.897195 0.176452 N\n0.683888 0.397195 0.176452 N\n0.386208 0.565883 0.208227 O\n0.409629 0.220397 0.115244 O\n0.886208 0.934117 0.791773 O\n0.909629 0.279603 0.884756 O\n0.090371 0.720397 0.115244 O\n0.590371 0.779603 0.884756 O\n0.613792 0.434117 0.791773 O\n0.113792 0.065883 0.208227 O\n",
"nsites": 38,
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"elements": [
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],
"chemical_system": "C-H-Mg-N-O-S",
"density": 1.4173460727054128,
"density_atomic": 0.0763059293254282,
"volume": 497.9953764528344,
"volume_molar": 7.892100670600416,
"formula_full": "Mg2 H16 C4 S4 N4 O8",
"formula_reduced": "MgH8C2S2(NO2)2",
"formula_anonymous": "AB2C2D2E4F8",
"energy": -222.3612434,
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"updated_at": "2021-11-28T01:34:28.280000Z",
"spacegroup": 14
},
{
"id": "mp-772652",
"created_at": "2022-09-04T14:39:35.214004Z",
"structure_string": "Na2 Li10 Mn4 P4 C4 O28\n1.0\n6.701722 0.000000 0.000000\n0.132366 8.637624 0.000000\n0.027800 0.451874 9.998793\nNa Li Mn P C O\n2 10 4 4 4 28\ndirect\n0.498532 0.752369 0.624057 Na\n0.501468 0.247631 0.375943 Na\n0.758525 0.914778 0.880667 Li\n0.778615 0.908710 0.375479 Li\n0.966261 0.731637 0.133260 Li\n0.533526 0.733161 0.134840 Li\n0.972375 0.726843 0.636191 Li\n0.466474 0.266839 0.865160 Li\n0.033739 0.268363 0.866740 Li\n0.027625 0.273157 0.363809 Li\n0.241475 0.085222 0.119333 Li\n0.221385 0.091290 0.624521 Li\n0.243057 0.650660 0.868030 Mn\n0.248662 0.646377 0.356701 Mn\n0.756943 0.349340 0.131970 Mn\n0.751338 0.353623 0.643299 Mn\n0.747683 0.593427 0.897699 P\n0.759229 0.590362 0.389826 P\n0.252317 0.406573 0.102301 P\n0.240771 0.409638 0.610174 P\n0.249265 0.963866 0.886581 C\n0.236953 0.958318 0.387929 C\n0.750735 0.036134 0.113419 C\n0.763047 0.041682 0.612071 C\n0.745288 0.890856 0.083393 O\n0.781414 0.899564 0.575335 O\n0.251676 0.923930 0.763389 O\n0.246062 0.924888 0.263633 O\n0.240161 0.859082 0.983902 O\n0.246182 0.847215 0.480769 O\n0.924974 0.691665 0.842133 O\n0.558448 0.686122 0.853013 O\n0.931544 0.694366 0.333939 O\n0.566300 0.680255 0.344213 O\n0.757734 0.582424 0.054341 O\n0.248879 0.576172 0.149711 O\n0.770571 0.577645 0.545928 O\n0.230270 0.576240 0.661406 O\n0.751121 0.423828 0.850289 O\n0.242266 0.417576 0.945659 O\n0.769730 0.423760 0.338594 O\n0.229429 0.422355 0.454072 O\n0.441552 0.313878 0.146987 O\n0.075026 0.308335 0.157867 O\n0.433700 0.319745 0.655787 O\n0.068456 0.305634 0.666061 O\n0.759839 0.140918 0.016098 O\n0.753818 0.152785 0.519231 O\n0.748324 0.076070 0.236611 O\n0.753938 0.075112 0.736367 O\n0.254712 0.109144 0.916607 O\n0.218586 0.100436 0.424665 O\n",
"nsites": 52,
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"elements": [
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],
"chemical_system": "C-Li-Mn-Na-O-P",
"density": 2.7400136771005967,
"density_atomic": 0.08984110037855973,
"volume": 578.7996783308503,
"volume_molar": 6.703102182213658,
"formula_full": "Na2 Li10 Mn4 P4 C4 O28",
"formula_reduced": "NaLi5Mn2P2(CO7)2",
"formula_anonymous": "AB2C2D2E5F14",
"energy": -380.53208573,
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"updated_at": "2021-11-28T01:34:39.092000Z",
"spacegroup": 2
},
{
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"id": "mp-849796",
"created_at": "2022-09-04T14:48:19.547980Z",
"structure_string": "Na2 Zn8 H36 S2 Cl2 O32\n1.0\n4.235618 -7.336305 0.000000\n4.235618 7.336305 0.000000\n0.000000 0.000000 13.189807\nNa Zn H S Cl O\n2 8 36 2 2 32\ndirect\n0.333333 0.666667 0.091890 Na\n0.666667 0.333333 0.908110 Na\n0.127524 0.713627 0.492586 Zn\n0.000000 0.000000 0.637539 Zn\n0.000000 0.000000 0.362461 Zn\n0.286373 0.413897 0.492586 Zn\n0.586103 0.872476 0.492586 Zn\n0.413897 0.127524 0.507414 Zn\n0.713627 0.586103 0.507414 Zn\n0.872476 0.286373 0.507414 Zn\n0.008831 0.459660 0.215896 H\n0.234025 0.909031 0.654805 H\n0.241363 0.923984 0.204778 H\n0.272511 0.951722 0.998240 H\n0.241966 0.822423 0.907535 H\n0.119388 0.478520 0.354780 H\n0.048278 0.320789 0.998240 H\n0.359132 0.880612 0.354780 H\n0.076016 0.317378 0.204778 H\n0.090969 0.324993 0.654805 H\n0.177577 0.419543 0.907535 H\n0.450828 0.991169 0.215896 H\n0.317378 0.241363 0.795222 H\n0.324993 0.234025 0.345195 H\n0.320789 0.272511 0.001760 H\n0.521480 0.640868 0.354780 H\n0.580457 0.758034 0.907535 H\n0.459660 0.450828 0.784104 H\n0.540340 0.549172 0.215896 H\n0.419543 0.241966 0.092465 H\n0.478520 0.359132 0.645220 H\n0.679211 0.727489 0.998240 H\n0.675007 0.765975 0.654805 H\n0.682622 0.758637 0.204778 H\n0.549172 0.008831 0.784104 H\n0.822423 0.580457 0.092465 H\n0.909031 0.675007 0.345195 H\n0.923984 0.682622 0.795222 H\n0.640868 0.119388 0.645220 H\n0.951722 0.679211 0.001760 H\n0.880612 0.521480 0.645220 H\n0.758034 0.177577 0.092465 H\n0.727489 0.048278 0.001760 H\n0.758637 0.076016 0.795222 H\n0.765975 0.090969 0.345195 H\n0.991169 0.540340 0.784104 H\n0.333333 0.666667 0.723200 S\n0.666667 0.333333 0.276800 S\n0.000000 0.000000 0.811073 Cl\n0.000000 0.000000 0.188927 Cl\n0.186377 0.936943 0.592956 O\n0.221399 0.821544 0.980781 O\n0.105547 0.478983 0.429269 O\n0.328306 0.880795 0.215455 O\n0.119205 0.447510 0.215455 O\n0.320418 0.826513 0.761272 O\n0.373436 0.894453 0.429269 O\n0.173487 0.493905 0.761272 O\n0.063057 0.249435 0.592956 O\n0.178456 0.399855 0.980781 O\n0.333333 0.666667 0.609766 O\n0.249435 0.186377 0.407044 O\n0.506095 0.679582 0.761272 O\n0.521017 0.626564 0.429269 O\n0.600145 0.778601 0.980781 O\n0.552490 0.671694 0.215455 O\n0.447510 0.328306 0.784545 O\n0.399855 0.221399 0.019219 O\n0.478983 0.373436 0.570731 O\n0.493905 0.320418 0.238728 O\n0.750565 0.813623 0.592956 O\n0.666667 0.333333 0.390234 O\n0.821544 0.600145 0.019219 O\n0.936943 0.750565 0.407044 O\n0.826513 0.506095 0.238728 O\n0.626564 0.105547 0.570731 O\n0.679582 0.173487 0.238728 O\n0.880795 0.552490 0.784545 O\n0.671694 0.119205 0.784545 O\n0.894453 0.521017 0.570731 O\n0.778601 0.178456 0.019219 O\n0.813623 0.063057 0.407044 O\n",
"nsites": 82,
"nelements": 6,
"elements": [
"Na",
"Zn",
"H",
"S",
"Cl",
"O"
],
"chemical_system": "Cl-H-Na-O-S-Zn",
"density": 2.5373654235390615,
"density_atomic": 0.10003483318880996,
"volume": 819.7144673118987,
"volume_molar": 6.020043786781309,
"formula_full": "Na2 Zn8 H36 S2 Cl2 O32",
"formula_reduced": "NaZn4H18SClO16",
"formula_anonymous": "ABCD4E16F18",
"energy": -426.4311310000001,
"energy_per_atom": -5.200379646341465,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -403.219131,
"band_gap": 3.2778,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:08.768000Z",
"spacegroup": 147
}
]
}