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{
"id": "mp-29401",
"created_at": "2022-09-04T14:40:32.619619Z",
"structure_string": "Er20 C8 Br36\n1.0\n16.454052 0.000000 0.000000\n0.000000 10.157481 0.000000\n0.000000 7.114314 11.394755\nEr C Br\n20 8 36\ndirect\n0.813824 0.209655 0.945702 Er\n0.313824 0.790345 0.554298 Er\n0.186176 0.790345 0.054298 Er\n0.686176 0.209655 0.445702 Er\n0.944027 0.989021 0.262496 Er\n0.444027 0.010979 0.237504 Er\n0.055973 0.010979 0.737504 Er\n0.555973 0.989021 0.762496 Er\n0.441522 0.645487 0.809950 Er\n0.941522 0.354513 0.690050 Er\n0.558478 0.354513 0.190050 Er\n0.058478 0.645487 0.309950 Er\n0.462368 0.160779 0.467020 Er\n0.962368 0.839221 0.032980 Er\n0.537632 0.839221 0.532980 Er\n0.037632 0.160779 0.967020 Er\n0.339339 0.986855 0.719455 Er\n0.839339 0.013145 0.780545 Er\n0.660661 0.013145 0.280545 Er\n0.160661 0.986855 0.219455 Er\n0.411496 0.873693 0.617919 C\n0.911496 0.126307 0.882081 C\n0.588504 0.126307 0.382081 C\n0.088504 0.873693 0.117919 C\n0.970556 0.073148 0.831470 C\n0.470556 0.926852 0.668530 C\n0.029444 0.926852 0.168530 C\n0.529444 0.073148 0.331470 C\n0.317736 0.698178 0.936137 Br\n0.817736 0.301822 0.563863 Br\n0.682264 0.301822 0.063863 Br\n0.182264 0.698178 0.436137 Br\n0.433386 0.087386 0.844351 Br\n0.933386 0.912614 0.655649 Br\n0.566614 0.912614 0.155649 Br\n0.066614 0.087386 0.344351 Br\n0.561335 0.536938 0.734842 Br\n0.061335 0.463062 0.765158 Br\n0.438665 0.463062 0.265158 Br\n0.938665 0.536938 0.234842 Br\n0.328848 0.279541 0.531290 Br\n0.828848 0.720459 0.968710 Br\n0.671152 0.720459 0.468710 Br\n0.171152 0.279541 0.031290 Br\n0.306595 0.904808 0.139900 Br\n0.806595 0.095192 0.360100 Br\n0.693405 0.095192 0.860100 Br\n0.193405 0.904808 0.639900 Br\n0.201446 0.079189 0.826712 Br\n0.701446 0.920811 0.673288 Br\n0.798554 0.920811 0.173288 Br\n0.298554 0.079189 0.326712 Br\n0.179837 0.499833 0.251090 Br\n0.679837 0.500167 0.248910 Br\n0.820163 0.500167 0.748910 Br\n0.320163 0.499833 0.751090 Br\n0.057165 0.319946 0.541724 Br\n0.557165 0.680054 0.958276 Br\n0.942835 0.680054 0.458276 Br\n0.442835 0.319946 0.041724 Br\n0.070329 0.704573 0.940640 Br\n0.570329 0.295427 0.559360 Br\n0.929671 0.295427 0.059360 Br\n0.429671 0.704573 0.440640 Br\n",
"nsites": 64,
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"elements": [
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"C",
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],
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"density": 5.508733401984319,
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"volume": 1904.425008543984,
"volume_molar": 17.919867919243863,
"formula_full": "Er20 C8 Br36",
"formula_reduced": "Er5C2Br9",
"formula_anonymous": "A2B5C9",
"energy": -344.77375903,
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"energy_uncorrected": -325.54975903,
"band_gap": 1.7638000000000005,
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"total_magnetization": 0.0009762,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:04.190000Z",
"spacegroup": 14
},
{
"id": "mp-1031103",
"created_at": "2022-09-04T14:40:34.445351Z",
"structure_string": "Li1 Hf1 Mg6 O7\n1.0\n8.791141 0.000000 0.000000\n0.000000 4.284110 -0.000000\n-0.000000 0.000000 4.284110\nLi Hf Mg O\n1 1 6 7\ndirect\n0.988916 0.000000 0.000000 Li\n0.000804 0.500000 0.500000 Hf\n0.504611 0.000000 -0.000000 Mg\n0.501064 0.500000 0.500000 Mg\n0.256602 0.000000 0.500000 Mg\n0.746356 0.000000 0.500000 Mg\n0.256602 0.500000 0.000000 Mg\n0.746356 0.500000 -0.000000 Mg\n0.742475 0.000000 0.000000 O\n0.256244 0.500000 0.500000 O\n0.747678 0.500000 0.500000 O\n0.997555 0.000000 0.500000 O\n0.503591 0.000000 0.500000 O\n0.997555 0.500000 -0.000000 O\n0.503591 0.500000 -0.000000 O\n",
"nsites": 15,
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"elements": [
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],
"chemical_system": "Hf-Li-Mg-O",
"density": 4.561818812426618,
"density_atomic": 0.09296613730305832,
"volume": 161.34907220143847,
"volume_molar": 6.477778828616437,
"formula_full": "Li1 Hf1 Mg6 O7",
"formula_reduced": "LiHfMg6O7",
"formula_anonymous": "ABC6D7",
"energy": -96.27051417,
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"updated_at": "2021-11-28T01:35:04.423000Z",
"spacegroup": 99
},
{
"id": "mp-757625",
"created_at": "2022-09-04T14:40:32.239800Z",
"structure_string": "Li4 P8 W2 O26\n1.0\n5.185316 0.000000 0.000000\n1.400041 7.936219 0.000000\n1.445216 2.615435 13.347826\nLi P W O\n4 8 2 26\ndirect\n0.376612 0.328643 0.982226 Li\n0.069439 0.317222 0.510589 Li\n0.930561 0.682778 0.489411 Li\n0.623388 0.671357 0.017774 Li\n0.119217 0.795299 0.133844 P\n0.009806 0.903621 0.643933 P\n0.335880 0.571829 0.319415 P\n0.306039 0.661887 0.800981 P\n0.693961 0.338113 0.199019 P\n0.664120 0.428171 0.680585 P\n0.990194 0.096379 0.356067 P\n0.880783 0.204701 0.866156 P\n0.444995 0.053247 0.758928 W\n0.555005 0.946753 0.241072 W\n0.129631 0.646242 0.237398 O\n0.244119 0.714923 0.048095 O\n0.288893 0.031888 0.345482 O\n0.162617 0.044542 0.658188 O\n0.193678 0.524045 0.419024 O\n0.049265 0.751210 0.746575 O\n0.089755 0.820930 0.555666 O\n0.182467 0.143656 0.869376 O\n0.249979 0.941047 0.153683 O\n0.564952 0.198036 0.169673 O\n0.494590 0.399581 0.288777 O\n0.249500 0.519518 0.883088 O\n0.468729 0.302596 0.687023 O\n0.531271 0.697404 0.312977 O\n0.750500 0.480482 0.116912 O\n0.505410 0.600419 0.711223 O\n0.435048 0.801964 0.830327 O\n0.750021 0.058953 0.846317 O\n0.817533 0.856344 0.130624 O\n0.910245 0.179070 0.444334 O\n0.950735 0.248790 0.253425 O\n0.806322 0.475955 0.580976 O\n0.837383 0.955458 0.341812 O\n0.711107 0.968112 0.654518 O\n0.755881 0.285077 0.951905 O\n0.870369 0.353758 0.762602 O\n",
"nsites": 40,
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"elements": [
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"P",
"W",
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],
"chemical_system": "Li-O-P-W",
"density": 3.202102612583125,
"density_atomic": 0.0728216614057438,
"volume": 549.2871108382184,
"volume_molar": 8.269710747803682,
"formula_full": "Li4 P8 W2 O26",
"formula_reduced": "Li2P4WO13",
"formula_anonymous": "AB2C4D13",
"energy": -308.07708661,
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"updated_at": "2021-11-28T01:35:06.373000Z",
"spacegroup": 2
},
{
"id": "mp-1217403",
"created_at": "2022-09-04T14:40:33.021485Z",
"structure_string": "V4 Cd10 P16 O56\n1.0\n4.458748 -5.049627 0.000000\n4.458748 5.049627 0.000000\n0.000000 0.000000 24.567230\nV Cd P O\n4 10 16 56\ndirect\n0.763609 0.078888 0.621757 V\n0.078888 0.763609 0.378243 V\n0.236391 0.921112 0.121757 V\n0.921112 0.236391 0.878243 V\n0.419482 0.419482 0.500000 Cd\n0.580518 0.580518 0.000000 Cd\n0.541090 0.836827 0.863536 Cd\n0.836827 0.541090 0.136464 Cd\n0.458910 0.163173 0.363536 Cd\n0.163173 0.458910 0.636464 Cd\n0.808255 0.808255 0.500000 Cd\n0.191745 0.191745 0.000000 Cd\n0.796782 0.203218 0.250000 Cd\n0.203218 0.796782 0.750000 Cd\n0.246013 0.976339 0.614686 P\n0.976339 0.246013 0.385314 P\n0.753987 0.023661 0.114686 P\n0.023661 0.753987 0.885314 P\n0.102292 0.694989 0.005968 P\n0.694989 0.102292 0.994032 P\n0.897708 0.305011 0.505968 P\n0.305011 0.897708 0.494032 P\n0.424473 0.331626 0.873998 P\n0.331626 0.424473 0.126002 P\n0.575527 0.668374 0.373998 P\n0.668374 0.575527 0.626002 P\n0.703799 0.804991 0.730579 P\n0.804991 0.703799 0.269421 P\n0.296201 0.195009 0.230579 P\n0.195009 0.296201 0.769421 P\n0.735901 0.880635 0.241785 O\n0.880635 0.735901 0.758215 O\n0.264099 0.119365 0.741785 O\n0.119365 0.264099 0.258215 O\n0.896911 0.609668 0.025929 O\n0.609668 0.896911 0.974071 O\n0.103089 0.390332 0.525929 O\n0.390332 0.103089 0.474071 O\n0.097694 0.805405 0.947775 O\n0.805405 0.097694 0.052225 O\n0.902306 0.194595 0.447775 O\n0.194595 0.902306 0.552225 O\n0.461548 0.076327 0.614375 O\n0.076327 0.461548 0.385625 O\n0.538452 0.923673 0.114375 O\n0.923673 0.538452 0.885625 O\n0.803767 0.121167 0.539936 O\n0.121167 0.803767 0.460064 O\n0.196233 0.878833 0.039936 O\n0.878833 0.196233 0.960064 O\n0.242544 0.534061 0.002024 O\n0.534061 0.242544 0.997976 O\n0.757456 0.465939 0.502024 O\n0.465939 0.757456 0.497976 O\n0.501667 0.529077 0.902025 O\n0.529077 0.501667 0.097975 O\n0.498333 0.470923 0.402025 O\n0.470923 0.498333 0.597975 O\n0.750038 0.000905 0.697280 O\n0.000905 0.750038 0.302720 O\n0.249962 0.999095 0.197280 O\n0.999095 0.249962 0.802720 O\n0.809879 0.409919 0.628762 O\n0.409919 0.809879 0.371238 O\n0.190121 0.590081 0.128762 O\n0.590081 0.190121 0.871238 O\n0.771257 0.771544 0.599513 O\n0.771544 0.771257 0.400487 O\n0.228743 0.228456 0.099513 O\n0.228456 0.228743 0.900487 O\n0.467948 0.183510 0.270764 O\n0.183510 0.467948 0.729236 O\n0.532052 0.816490 0.770764 O\n0.816490 0.532052 0.229236 O\n0.088055 0.121951 0.625019 O\n0.121951 0.088055 0.374981 O\n0.911945 0.878049 0.125019 O\n0.878049 0.911945 0.874981 O\n0.368355 0.388185 0.812972 O\n0.388185 0.368355 0.187028 O\n0.631645 0.611815 0.312972 O\n0.611815 0.631645 0.687028 O\n0.794625 0.207964 0.150447 O\n0.207964 0.794625 0.849553 O\n0.205375 0.792036 0.650447 O\n0.792036 0.205375 0.349553 O\n",
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],
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"spacegroup": 20
},
{
"id": "mp-1199762",
"created_at": "2022-09-04T14:40:35.502888Z",
"structure_string": "Al36 P36 O144\n1.0\n0.036941 0.000000 -17.006216\n-9.362936 -16.230126 0.020390\n-9.362936 16.230126 0.020390\nAl P O\n36 36 144\ndirect\n0.871904 0.002409 0.576850 Al\n0.871904 0.576850 0.002409 Al\n0.866190 0.433071 0.433071 Al\n0.903335 0.169805 0.506099 Al\n0.903335 0.506099 0.169805 Al\n0.625798 0.999639 0.413429 Al\n0.625798 0.413429 0.999639 Al\n0.643501 0.168336 0.658474 Al\n0.643501 0.658474 0.168336 Al\n0.647574 0.329002 0.506638 Al\n0.647574 0.506638 0.329002 Al\n0.404204 0.010426 0.589650 Al\n0.404204 0.589650 0.010426 Al\n0.409422 0.426176 0.426176 Al\n0.372229 0.179847 0.504215 Al\n0.372229 0.504215 0.179847 Al\n0.152481 0.002408 0.424605 Al\n0.152481 0.424605 0.002408 Al\n0.136308 0.171148 0.669473 Al\n0.136308 0.669473 0.171148 Al\n0.126831 0.342863 0.503372 Al\n0.126831 0.503372 0.342863 Al\n0.886459 0.832672 0.336663 Al\n0.886459 0.336663 0.832672 Al\n0.898356 0.667694 0.504254 Al\n0.898356 0.504254 0.667694 Al\n0.644407 0.818105 0.489854 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{
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"created_at": "2022-09-04T14:40:30.121110Z",
"structure_string": "Cs4 V4 H96 S8 O80\n1.0\n12.524855 0.000000 0.000000\n0.000000 12.524855 0.000000\n0.000000 0.000000 12.524855\nCs V H S O\n4 4 96 8 80\ndirect\n0.000000 0.000000 0.500000 Cs\n0.000000 0.500000 0.000000 Cs\n0.500000 0.000000 0.000000 Cs\n0.500000 0.500000 0.500000 Cs\n0.500000 0.500000 0.000000 V\n0.500000 0.000000 0.500000 V\n0.000000 0.500000 0.500000 V\n0.000000 0.000000 0.000000 V\n0.219716 0.507663 0.231273 H\n0.780284 0.007663 0.268727 H\n0.280284 0.492337 0.731273 H\n0.719716 0.992337 0.768727 H\n0.231273 0.219716 0.507663 H\n0.268727 0.780284 0.007663 H\n0.731273 0.280284 0.492337 H\n0.768727 0.719716 0.992337 H\n0.507663 0.231273 0.219716 H\n0.007663 0.268727 0.780284 H\n0.492337 0.731273 0.280284 H\n0.992337 0.768727 0.719716 H\n0.780284 0.492337 0.768727 H\n0.219716 0.992337 0.731273 H\n0.719716 0.507663 0.268727 H\n0.280284 0.007663 0.231273 H\n0.768727 0.780284 0.492337 H\n0.731273 0.219716 0.992337 H\n0.268727 0.719716 0.507663 H\n0.231273 0.280284 0.007663 H\n0.492337 0.768727 0.780284 H\n0.992337 0.731273 0.219716 H\n0.507663 0.268727 0.719716 H\n0.007663 0.231273 0.280284 H\n0.181056 0.625901 0.222507 H\n0.818944 0.125901 0.277493 H\n0.318944 0.374099 0.722507 H\n0.681056 0.874099 0.777493 H\n0.222507 0.181056 0.625901 H\n0.277493 0.818944 0.125901 H\n0.722507 0.318944 0.374099 H\n0.777493 0.681056 0.874099 H\n0.625901 0.222507 0.181056 H\n0.125901 0.277493 0.818944 H\n0.374099 0.722507 0.318944 H\n0.874099 0.777493 0.681056 H\n0.818944 0.374099 0.777493 H\n0.181056 0.874099 0.722507 H\n0.681056 0.625901 0.277493 H\n0.318944 0.125901 0.222507 H\n0.777493 0.818944 0.374099 H\n0.722507 0.181056 0.874099 H\n0.277493 0.681056 0.625901 H\n0.222507 0.318944 0.125901 H\n0.374099 0.777493 0.818944 H\n0.874099 0.722507 0.181056 H\n0.625901 0.277493 0.681056 H\n0.125901 0.222507 0.318944 H\n0.478930 0.708981 0.936859 H\n0.521070 0.208981 0.563141 H\n0.021070 0.291019 0.436859 H\n0.978930 0.791019 0.063141 H\n0.936859 0.478930 0.708981 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H\n0.025741 0.705443 0.438925 H\n0.974259 0.205443 0.061075 H\n0.938925 0.474259 0.294557 H\n0.561075 0.525741 0.794557 H\n0.438925 0.025741 0.705443 H\n0.061075 0.974259 0.205443 H\n0.294557 0.938925 0.474259 H\n0.794557 0.561075 0.525741 H\n0.705443 0.438925 0.025741 H\n0.205443 0.061075 0.974259 H\n0.172852 0.827148 0.327148 S\n0.827148 0.327148 0.172852 S\n0.327148 0.172852 0.827148 S\n0.672852 0.672852 0.672852 S\n0.827148 0.172852 0.672852 S\n0.172852 0.672852 0.827148 S\n0.672852 0.827148 0.172852 S\n0.327148 0.327148 0.327148 S\n0.242021 0.757979 0.257979 O\n0.757979 0.257979 0.242021 O\n0.257979 0.242021 0.757979 O\n0.742021 0.742021 0.742021 O\n0.757979 0.242021 0.742021 O\n0.242021 0.742021 0.757979 O\n0.742021 0.757979 0.242021 O\n0.257979 0.257979 0.257979 O\n0.064118 0.778837 0.336622 O\n0.935882 0.278837 0.163378 O\n0.435882 0.221163 0.836622 O\n0.564118 0.721163 0.663378 O\n0.336622 0.064118 0.778837 O\n0.163378 0.935882 0.278837 O\n0.836622 0.435882 0.221163 O\n0.663378 0.564118 0.721163 O\n0.778837 0.336622 0.064118 O\n0.278837 0.163378 0.935882 O\n0.221163 0.836622 0.435882 O\n0.721163 0.663378 0.564118 O\n0.935882 0.221163 0.663378 O\n0.064118 0.721163 0.836622 O\n0.564118 0.778837 0.163378 O\n0.435882 0.278837 0.336622 O\n0.663378 0.935882 0.221163 O\n0.836622 0.064118 0.721163 O\n0.163378 0.564118 0.778837 O\n0.336622 0.435882 0.278837 O\n0.221163 0.663378 0.935882 O\n0.721163 0.836622 0.064118 O\n0.778837 0.163378 0.564118 O\n0.278837 0.336622 0.435882 O\n0.157176 0.551316 0.211071 O\n0.842824 0.051316 0.288929 O\n0.342824 0.448684 0.711071 O\n0.657176 0.948684 0.788929 O\n0.211071 0.157176 0.551316 O\n0.288929 0.842824 0.051316 O\n0.711071 0.342824 0.448684 O\n0.788929 0.657176 0.948684 O\n0.551316 0.211071 0.157176 O\n0.051316 0.288929 0.842824 O\n0.448684 0.711071 0.342824 O\n0.948684 0.788929 0.657176 O\n0.842824 0.448684 0.788929 O\n0.157176 0.948684 0.711071 O\n0.657176 0.551316 0.288929 O\n0.342824 0.051316 0.211071 O\n0.788929 0.842824 0.448684 O\n0.711071 0.157176 0.948684 O\n0.288929 0.657176 0.551316 O\n0.211071 0.342824 0.051316 O\n0.448684 0.788929 0.842824 O\n0.948684 0.711071 0.157176 O\n0.551316 0.288929 0.657176 O\n0.051316 0.211071 0.342824 O\n0.501192 0.661421 0.999056 O\n0.498808 0.161421 0.500944 O\n0.998808 0.338579 0.499056 O\n0.001192 0.838579 0.000944 O\n0.999056 0.501192 0.661421 O\n0.500944 0.498808 0.161421 O\n0.499056 0.998808 0.338579 O\n0.000944 0.001192 0.838579 O\n0.661421 0.999056 0.501192 O\n0.161421 0.500944 0.498808 O\n0.338579 0.499056 0.998808 O\n0.838579 0.000944 0.001192 O\n0.498808 0.338579 0.000944 O\n0.501192 0.838579 0.499056 O\n0.001192 0.661421 0.500944 O\n0.998808 0.161421 0.999056 O\n0.000944 0.498808 0.338579 O\n0.499056 0.501192 0.838579 O\n0.500944 0.001192 0.661421 O\n0.999056 0.998808 0.161421 O\n0.338579 0.000944 0.498808 O\n0.838579 0.499056 0.501192 O\n0.661421 0.500944 0.001192 O\n0.161421 0.999056 0.998808 O\n",
"nsites": 192,
"nelements": 5,
"elements": [
"Cs",
"V",
"H",
"S",
"O"
],
"chemical_system": "Cs-H-O-S-V",
"density": 2.001827931549849,
"density_atomic": 0.09771992128144649,
"volume": 1964.7989630181366,
"volume_molar": 6.162654125206903,
"formula_full": "Cs4 V4 H96 S8 O80",
"formula_reduced": "CsVH24(SO10)2",
"formula_anonymous": "ABC2D20E24",
"energy": -1082.92647921,
"energy_per_atom": -5.64024207921875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1021.16647921,
"band_gap": 4.8327,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 8.0026526,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:00.823000Z",
"spacegroup": 205
},
{
"id": "mp-20187",
"created_at": "2022-09-04T14:40:33.791585Z",
"structure_string": "Li2 In2 Se4\n1.0\n-3.019413 3.019413 5.975039\n3.019413 -3.019413 5.975039\n3.019413 3.019413 -5.975039\nLi In Se\n2 2 4\ndirect\n0.250000 0.750000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 In\n0.750000 0.250000 0.500000 In\n0.617707 0.625000 0.492707 Se\n0.375000 0.867707 0.992707 Se\n0.132293 0.125000 0.507293 Se\n0.875000 0.382293 0.007293 Se\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Li",
"In",
"Se"
],
"chemical_system": "In-Li-Se",
"density": 4.262782502646249,
"density_atomic": 0.03671505728935267,
"volume": 217.894253492558,
"volume_molar": 16.402373316591323,
"formula_full": "Li2 In2 Se4",
"formula_reduced": "LiInSe2",
"formula_anonymous": "ABC2",
"energy": -32.15660156,
"energy_per_atom": -4.019575195,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -30.26860156,
"band_gap": 1.5731,
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"is_magnetic": false,
"total_magnetization": 9.7e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:06.036000Z",
"spacegroup": 122
}
]
}