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{
"id": "mp-710380",
"created_at": "2022-09-04T14:43:23.702236Z",
"structure_string": "Al8 Si16 H8 C48 N8 Cl24\n1.0\n9.520081 0.000000 0.000000\n0.000000 16.672593 0.000000\n0.000000 0.000000 17.840705\nAl Si H C N Cl\n8 16 8 48 8 24\ndirect\n0.029338 0.903772 0.865596 Al\n0.470662 0.096228 0.365596 Al\n0.529338 0.596228 0.134404 Al\n0.970662 0.403772 0.634404 Al\n0.970662 0.096228 0.134404 Al\n0.529338 0.903772 0.634404 Al\n0.470662 0.403772 0.865596 Al\n0.029338 0.596228 0.365596 Al\n0.162059 0.815892 0.117955 Si\n0.337941 0.184108 0.617955 Si\n0.662059 0.684108 0.882045 Si\n0.837941 0.315892 0.382045 Si\n0.837941 0.184108 0.882045 Si\n0.662059 0.815892 0.382045 Si\n0.337941 0.315892 0.117955 Si\n0.162059 0.684108 0.617955 Si\n0.359288 0.932597 0.902559 Si\n0.140712 0.067403 0.402559 Si\n0.859288 0.567403 0.097441 Si\n0.640712 0.432597 0.597441 Si\n0.640712 0.067403 0.097441 Si\n0.859288 0.932597 0.597441 Si\n0.140712 0.432597 0.902559 Si\n0.359288 0.567403 0.402559 Si\n0.166271 0.981902 0.959782 H\n0.333729 0.018098 0.459782 H\n0.666271 0.518098 0.040218 H\n0.833729 0.481902 0.540218 H\n0.833729 0.018098 0.040218 H\n0.666271 0.981902 0.540218 H\n0.333729 0.481902 0.959782 H\n0.166271 0.518098 0.459782 H\n0.004454 0.777054 0.179345 C\n0.495546 0.222946 0.679345 C\n0.504454 0.722946 0.820655 C\n0.995546 0.277054 0.320655 C\n0.995546 0.222946 0.820655 C\n0.504454 0.777054 0.320655 C\n0.495546 0.277054 0.179345 C\n0.004454 0.722946 0.679345 C\n0.016791 0.729623 0.116222 C\n0.483209 0.270377 0.616222 C\n0.516791 0.770377 0.883778 C\n0.983209 0.229623 0.383778 C\n0.983209 0.270377 0.883778 C\n0.516791 0.729623 0.383778 C\n0.483209 0.229623 0.116222 C\n0.016791 0.770377 0.616222 C\n0.485224 0.967078 0.977409 C\n0.014776 0.032922 0.477409 C\n0.985224 0.532922 0.022591 C\n0.514776 0.467078 0.522591 C\n0.514776 0.032922 0.022591 C\n0.985224 0.967078 0.522591 C\n0.014776 0.467078 0.977409 C\n0.485224 0.532922 0.477409 C\n0.474823 0.839559 0.914184 C\n0.025177 0.160441 0.414184 C\n0.974823 0.660441 0.085816 C\n0.525177 0.339559 0.585816 C\n0.525177 0.160441 0.085816 C\n0.974823 0.839559 0.585816 C\n0.025177 0.339559 0.914184 C\n0.474823 0.660441 0.414184 C\n0.067974 0.836000 0.214075 C\n0.432026 0.164000 0.714075 C\n0.567974 0.664000 0.785925 C\n0.932026 0.336000 0.285925 C\n0.932026 0.164000 0.785925 C\n0.567974 0.836000 0.285925 C\n0.432026 0.336000 0.214075 C\n0.067974 0.664000 0.714075 C\n0.521327 0.889036 0.972406 C\n0.978673 0.110964 0.472406 C\n0.021327 0.610964 0.027594 C\n0.478673 0.389036 0.527594 C\n0.478673 0.110964 0.027594 C\n0.021327 0.889036 0.527594 C\n0.978673 0.389036 0.972406 C\n0.521327 0.610964 0.472406 C\n0.187162 0.940145 0.918522 N\n0.312838 0.059855 0.418522 N\n0.687162 0.559855 0.081478 N\n0.812838 0.440145 0.581478 N\n0.812838 0.059855 0.081478 N\n0.687162 0.940145 0.581478 N\n0.312838 0.440145 0.918522 N\n0.187162 0.559855 0.418522 N\n0.849599 0.968032 0.909430 Cl\n0.650401 0.031968 0.409430 Cl\n0.349599 0.531968 0.090570 Cl\n0.150401 0.468032 0.590570 Cl\n0.150401 0.031968 0.090570 Cl\n0.349599 0.968032 0.590570 Cl\n0.650401 0.468032 0.909430 Cl\n0.849599 0.531968 0.409430 Cl\n0.004424 0.777292 0.885963 Cl\n0.495576 0.222708 0.385963 Cl\n0.504424 0.722708 0.114037 Cl\n0.995576 0.277292 0.614037 Cl\n0.995576 0.222708 0.114037 Cl\n0.504424 0.777292 0.614037 Cl\n0.495576 0.277292 0.885963 Cl\n0.004424 0.722708 0.385963 Cl\n0.062686 0.932157 0.748673 Cl\n0.437314 0.067843 0.248673 Cl\n0.562686 0.567843 0.251327 Cl\n0.937314 0.432157 0.751327 Cl\n0.937314 0.067843 0.251327 Cl\n0.562686 0.932157 0.751327 Cl\n0.437314 0.432157 0.748673 Cl\n0.062686 0.567843 0.248673 Cl\n",
"nsites": 112,
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"elements": [
"Al",
"Si",
"H",
"C",
"N",
"Cl"
],
"chemical_system": "Al-C-Cl-H-N-Si",
"density": 1.2975387870766495,
"density_atomic": 0.03955143256761798,
"volume": 2831.7558361134556,
"volume_molar": 15.226100216988144,
"formula_full": "Al8 Si16 H8 C48 N8 Cl24",
"formula_reduced": "AlSi2HC6NCl3",
"formula_anonymous": "ABCD2E3F6",
"energy": -686.5009440700001,
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"updated_at": "2021-11-28T01:36:15.445000Z",
"spacegroup": 61
},
{
"id": "mp-1200331",
"created_at": "2022-09-04T14:43:17.767101Z",
"structure_string": "Mg2 B4 H8 C16 N16 O4\n1.0\n-6.239687 6.239687 4.706197\n6.239687 -6.239687 4.706197\n6.239687 6.239687 -4.706197\nMg B H C N O\n2 4 8 16 16 4\ndirect\n0.500000 0.500000 0.000000 Mg\n0.750000 0.250000 0.500000 Mg\n0.125000 0.659259 0.034259 B\n0.625000 0.090741 0.965741 B\n0.340741 0.375000 0.465741 B\n0.909259 0.875000 0.534259 B\n0.272062 0.184068 0.018266 H\n0.084198 0.565932 0.587994 H\n0.165802 0.253796 0.981734 H\n0.977938 0.496204 0.412006 H\n0.815932 0.834198 0.087994 H\n0.503796 0.915802 0.481734 H\n0.746204 0.727938 0.912006 H\n0.434068 0.022062 0.518266 H\n0.276483 0.643446 0.045249 C\n0.651803 0.106554 0.133037 C\n0.598197 0.231234 0.954751 C\n0.973517 0.518766 0.866963 C\n0.356554 0.401803 0.633037 C\n0.481234 0.348197 0.454751 C\n0.768766 0.723517 0.366963 C\n0.893446 0.026483 0.545249 C\n0.193133 0.851284 0.052245 C\n0.450962 0.898716 0.841849 C\n0.799038 0.140888 0.947755 C\n0.056867 0.609112 0.158151 C\n0.148716 0.200962 0.341849 C\n0.390888 0.549038 0.447755 C\n0.859112 0.806867 0.658151 C\n0.101284 0.943133 0.552245 C\n0.376987 0.619056 0.044066 N\n0.675010 0.130944 0.257931 N\n0.574990 0.332922 0.955934 N\n0.873013 0.417078 0.742069 N\n0.380944 0.425010 0.757931 N\n0.582922 0.324990 0.455934 N\n0.667078 0.623013 0.242069 N\n0.869056 0.126987 0.544066 N\n0.240113 0.989391 0.059001 N\n0.319610 0.760609 0.750722 N\n0.930390 0.181112 0.940999 N\n0.009887 0.568888 0.249278 N\n0.010609 0.069610 0.250722 N\n0.431112 0.680390 0.440999 N\n0.818888 0.759887 0.749278 N\n0.239391 0.990113 0.559001 N\n0.281248 0.281248 0.000000 O\n0.968752 0.468752 0.500000 O\n0.718752 0.718752 0.000000 O\n0.531248 0.031248 0.500000 O\n",
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"elements": [
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],
"chemical_system": "B-C-H-Mg-N-O",
"density": 1.3145171841848067,
"density_atomic": 0.06822040616151162,
"volume": 732.9185329331686,
"volume_molar": 8.827477141872475,
"formula_full": "Mg2 B4 H8 C16 N16 O4",
"formula_reduced": "MgB2H4C8(N4O)2",
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"energy": -375.99344258,
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"updated_at": "2021-11-28T01:36:02.901000Z",
"spacegroup": 122
},
{
"id": "mp-1198378",
"created_at": "2022-09-04T14:43:17.684293Z",
"structure_string": "Na8 Li8 Fe8 P8 O32 F8\n1.0\n6.423274 0.000000 0.000000\n0.000000 11.163425 0.000000\n0.000000 0.000000 11.562395\nNa Li Fe P O F\n8 8 8 8 32 8\ndirect\n0.005373 0.222732 0.657134 Na\n0.494627 0.722732 0.842866 Na\n0.505373 0.777268 0.342866 Na\n0.994627 0.277268 0.157134 Na\n0.994627 0.777268 0.342866 Na\n0.505373 0.277268 0.157134 Na\n0.494627 0.222732 0.657134 Na\n0.005373 0.722732 0.842866 Na\n0.250000 0.269501 0.413682 Li\n0.250000 0.769501 0.086318 Li\n0.750000 0.730499 0.586318 Li\n0.750000 0.230499 0.913682 Li\n0.250000 0.444260 0.769396 Li\n0.250000 0.944260 0.730604 Li\n0.750000 0.555740 0.230604 Li\n0.750000 0.055740 0.269396 Li\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.000000 0.500000 0.500000 Fe\n0.000000 0.000000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.250000 0.041925 0.258805 P\n0.250000 0.541925 0.241195 P\n0.750000 0.958075 0.741195 P\n0.750000 0.458075 0.758805 P\n0.250000 0.246106 0.923083 P\n0.250000 0.746106 0.576917 P\n0.750000 0.753894 0.076917 P\n0.750000 0.253894 0.423083 P\n0.050512 0.180661 0.966189 O\n0.449488 0.680661 0.533811 O\n0.550512 0.819339 0.033811 O\n0.949488 0.319339 0.466189 O\n0.949488 0.819339 0.033811 O\n0.550512 0.319339 0.466189 O\n0.449488 0.180661 0.966189 O\n0.050512 0.680661 0.533811 O\n0.250000 0.263552 0.791895 O\n0.250000 0.763552 0.708105 O\n0.750000 0.736448 0.208105 O\n0.750000 0.236448 0.291895 O\n0.250000 0.180272 0.262143 O\n0.250000 0.680272 0.237857 O\n0.750000 0.819728 0.737857 O\n0.750000 0.319728 0.762143 O\n0.250000 0.373215 0.982709 O\n0.250000 0.873215 0.517291 O\n0.750000 0.626785 0.017291 O\n0.750000 0.126785 0.482709 O\n0.250000 0.493232 0.367815 O\n0.250000 0.993232 0.132185 O\n0.750000 0.506768 0.632185 O\n0.750000 0.006768 0.867815 O\n0.549315 0.006880 0.679097 O\n0.950685 0.506880 0.820903 O\n0.049315 0.993120 0.320903 O\n0.450685 0.493120 0.179097 O\n0.450685 0.993120 0.320903 O\n0.049315 0.493120 0.179097 O\n0.950685 0.006880 0.679097 O\n0.549315 0.506880 0.820903 O\n0.250000 0.130400 0.530427 F\n0.250000 0.630400 0.969573 F\n0.750000 0.869600 0.469573 F\n0.750000 0.369600 0.030427 F\n0.250000 0.437551 0.607057 F\n0.250000 0.937551 0.892943 F\n0.750000 0.562449 0.392943 F\n0.750000 0.062449 0.107057 F\n",
"nsites": 72,
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],
"chemical_system": "F-Fe-Li-Na-O-P",
"density": 3.2004751120921897,
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"formula_full": "Na8 Li8 Fe8 P8 O32 F8",
"formula_reduced": "NaLiFePO4F",
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"energy": -484.65292779999993,
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"updated_at": "2021-11-28T01:36:16.378000Z",
"spacegroup": 62
},
{
"id": "mp-1213451",
"created_at": "2022-09-04T14:43:18.909316Z",
"structure_string": "Cu2 Si3 H24 C8 N20 F18\n1.0\n7.635287 0.000000 0.000000\n3.317233 7.862170 0.000000\n0.407404 0.489090 12.216513\nCu Si H C N F\n2 3 24 8 20 18\ndirect\n0.269759 0.334930 0.643040 Cu\n0.730241 0.665070 0.356960 Cu\n0.188779 0.050874 0.317299 Si\n0.811221 0.949126 0.682701 Si\n0.500000 0.500000 0.000000 Si\n0.033676 0.669508 0.518205 H\n0.966324 0.330492 0.481795 H\n0.590115 0.161353 0.490649 H\n0.409885 0.838647 0.509351 H\n0.059675 0.408112 0.229599 H\n0.940325 0.591888 0.770401 H\n0.433332 0.035662 0.801913 H\n0.566668 0.964338 0.198087 H\n0.037010 0.716819 0.998127 H\n0.962990 0.283181 0.001873 H\n0.073784 0.755566 0.395098 H\n0.926216 0.244434 0.604902 H\n0.204985 0.990267 0.077938 H\n0.795015 0.009733 0.922062 H\n0.614739 0.136987 0.013100 H\n0.385261 0.863013 0.986900 H\n0.183408 0.438561 0.112652 H\n0.816592 0.561439 0.887348 H\n0.672827 0.333249 0.206806 H\n0.327173 0.666751 0.793194 H\n0.359440 0.575426 0.272666 H\n0.640560 0.424574 0.727334 H\n0.788851 0.170422 0.305040 H\n0.211149 0.829578 0.694960 H\n0.220692 0.104326 0.930702 C\n0.779308 0.895674 0.069298 C\n0.530054 0.341654 0.353049 C\n0.469946 0.658346 0.646951 C\n0.262417 0.515660 0.430777 C\n0.737583 0.484340 0.569223 C\n0.062625 0.359222 0.851281 C\n0.937375 0.640778 0.148719 C\n0.270702 0.973602 0.002115 N\n0.729298 0.026398 0.997885 N\n0.064963 0.482496 0.162168 N\n0.935037 0.517504 0.837832 N\n0.093301 0.646412 0.441137 N\n0.906699 0.353588 0.558863 N\n0.305344 0.118977 0.835526 N\n0.694656 0.881023 0.164474 N\n0.376225 0.491085 0.338640 N\n0.623775 0.508915 0.661360 N\n0.066638 0.254360 0.941268 N\n0.933362 0.745640 0.058732 N\n0.341945 0.386451 0.503224 N\n0.658055 0.613549 0.496776 N\n0.207670 0.277590 0.783587 N\n0.792330 0.722410 0.216413 N\n0.509998 0.279414 0.453004 N\n0.490002 0.720586 0.546996 N\n0.671166 0.275328 0.281971 N\n0.328834 0.724672 0.718029 N\n0.077534 0.091022 0.192248 F\n0.922466 0.908978 0.807752 F\n0.718251 0.388441 0.060709 F\n0.281749 0.611559 0.939291 F\n0.303534 0.840782 0.292057 F\n0.696466 0.159218 0.707943 F\n0.425141 0.338154 0.040110 F\n0.574859 0.661846 0.959890 F\n0.074634 0.266255 0.344785 F\n0.925366 0.733745 0.655215 F\n0.373528 0.094707 0.257207 F\n0.626472 0.905293 0.742793 F\n0.998223 0.013516 0.372892 F\n0.001777 0.986484 0.627108 F\n0.413565 0.596628 0.119831 F\n0.586435 0.403372 0.880169 F\n0.294836 0.019367 0.443012 F\n0.705164 0.980633 0.556988 F\n",
"nsites": 75,
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"elements": [
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"H",
"C",
"N",
"F"
],
"chemical_system": "C-Cu-F-H-N-Si",
"density": 2.1595310157420378,
"density_atomic": 0.10226951716271644,
"volume": 733.3563517335363,
"volume_molar": 5.888500236505901,
"formula_full": "Cu2 Si3 H24 C8 N20 F18",
"formula_reduced": "Cu2Si3H24C8(N10F9)2",
"formula_anonymous": "A2B3C8D18E20F24",
"energy": -472.38219297,
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"updated_at": "2021-11-28T01:36:07.083000Z",
"spacegroup": 2
},
{
"id": "mp-1173861",
"created_at": "2022-09-04T14:43:24.739078Z",
"structure_string": "Na3 Mg4 In1 Si8 O22 F2\n1.0\n5.351448 0.000000 0.000000\n2.320283 9.666311 0.000000\n1.160752 4.832218 9.180149\nNa Mg In Si O F\n3 4 1 8 22 2\ndirect\n0.500048 0.273901 0.452987 Na\n0.499943 0.722778 0.555332 Na\n0.073949 0.470841 0.998933 Na\n0.999976 0.002449 0.994203 Mg\n0.500472 0.089698 0.819448 Mg\n0.500391 0.913551 0.171774 Mg\n0.999655 0.183245 0.633304 Mg\n0.999730 0.817874 0.363891 In\n0.796132 0.881152 0.666541 Si\n0.796765 0.539374 0.338095 Si\n0.203691 0.121379 0.338918 Si\n0.204305 0.452094 0.665572 Si\n0.291687 0.802389 0.832034 Si\n0.292636 0.632940 0.166341 Si\n0.707971 0.200888 0.166289 Si\n0.708894 0.365632 0.832115 Si\n0.291478 0.655104 0.999349 O\n0.709318 0.345562 0.999368 O\n0.787042 0.888879 0.509217 O\n0.797293 0.392585 0.494043 O\n0.203864 0.113776 0.493953 O\n0.214301 0.602031 0.509450 O\n0.080758 0.776832 0.746633 O\n0.079435 0.525522 0.252818 O\n0.922411 0.221804 0.252048 O\n0.921047 0.475848 0.747427 O\n0.730510 0.046317 0.670400 O\n0.720566 0.714616 0.328861 O\n0.280037 0.956303 0.328782 O\n0.270415 0.282849 0.670519 O\n0.217988 0.968770 0.833881 O\n0.217149 0.802372 0.166497 O\n0.782460 0.031357 0.166840 O\n0.781849 0.197837 0.833499 O\n0.579421 0.772650 0.765767 O\n0.579584 0.539574 0.233299 O\n0.417528 0.229045 0.230587 O\n0.417716 0.460644 0.768577 O\n0.710813 0.899715 0.001149 F\n0.287773 0.100821 0.001259 F\n",
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"id": "mp-1204766",
"created_at": "2022-09-04T14:43:16.764353Z",
"structure_string": "Ca2 Mg4 Mn2 Fe4 P8 O52\n1.0\n6.914031 0.000000 0.000000\n0.000000 10.313359 0.000000\n0.000000 5.026936 13.748426\nCa Mg Mn Fe P O\n2 4 2 4 8 52\ndirect\n0.025116 0.000000 0.250000 Ca\n0.974884 0.000000 0.750000 Ca\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.507140 0.500000 0.250000 Mg\n0.492860 0.500000 0.750000 Mg\n0.525425 0.000000 0.250000 Mn\n0.474575 0.000000 0.750000 Mn\n0.000000 0.000000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.722822 0.186637 0.301201 P\n0.722822 0.813363 0.198799 P\n0.277178 0.813363 0.698799 P\n0.277178 0.186637 0.801201 P\n0.256715 0.800166 0.423232 P\n0.256715 0.199834 0.076768 P\n0.743285 0.199834 0.576768 P\n0.743285 0.800166 0.923232 P\n0.728119 0.139253 0.207453 O\n0.728119 0.860747 0.292547 O\n0.271881 0.860747 0.792547 O\n0.271881 0.139253 0.707453 O\n0.673796 0.335162 0.278838 O\n0.673796 0.664838 0.221162 O\n0.326204 0.664838 0.721162 O\n0.326204 0.335162 0.778838 O\n0.912971 0.137254 0.356159 O\n0.912971 0.862746 0.143841 O\n0.087029 0.862746 0.643841 O\n0.087029 0.137254 0.856159 O\n0.548622 0.081603 0.351133 O\n0.548622 0.918397 0.148867 O\n0.451378 0.918397 0.648867 O\n0.451378 0.081603 0.851133 O\n0.323234 0.870729 0.312799 O\n0.323234 0.129271 0.187201 O\n0.676766 0.129271 0.687201 O\n0.676766 0.870729 0.812799 O\n0.206978 0.650340 0.444651 O\n0.206978 0.349660 0.055349 O\n0.793022 0.349660 0.555349 O\n0.793022 0.650340 0.944651 O\n0.064338 0.880184 0.425851 O\n0.064338 0.119816 0.074149 O\n0.935662 0.119816 0.574149 O\n0.935662 0.880184 0.925851 O\n0.411741 0.824594 0.491223 O\n0.411741 0.175406 0.008777 O\n0.588259 0.175406 0.508777 O\n0.588259 0.824594 0.991223 O\n0.249374 0.068750 0.480165 O\n0.249374 0.931250 0.019835 O\n0.750626 0.931250 0.519835 O\n0.750626 0.068750 0.980165 O\n0.240294 0.379486 0.297807 O\n0.240294 0.620514 0.202193 O\n0.759706 0.620514 0.702193 O\n0.759706 0.379486 0.797807 O\n0.763656 0.363211 0.003597 O\n0.763656 0.636789 0.496403 O\n0.236344 0.636789 0.996403 O\n0.236344 0.363211 0.503597 O\n0.939586 0.452521 0.872001 O\n0.939586 0.547479 0.627999 O\n0.060414 0.547479 0.127999 O\n0.060414 0.452521 0.372001 O\n0.407410 0.541131 0.103998 O\n0.407410 0.458869 0.396002 O\n0.592590 0.458869 0.896002 O\n0.592590 0.541131 0.603998 O\n",
"nsites": 72,
"nelements": 6,
"elements": [
"Ca",
"Mg",
"Mn",
"Fe",
"P",
"O"
],
"chemical_system": "Ca-Fe-Mg-Mn-O-P",
"density": 2.693819948672888,
"density_atomic": 0.0734426025060444,
"volume": 980.3574157666095,
"volume_molar": 8.199792156744953,
"formula_full": "Ca2 Mg4 Mn2 Fe4 P8 O52",
"formula_reduced": "CaMg2MnFe2(P2O13)2",
"formula_anonymous": "ABC2D2E4F26",
"energy": -481.52803351,
"energy_per_atom": -6.687889354305556,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -433.44403351,
"band_gap": 0.3988,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 37.9839738,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:02.415000Z",
"spacegroup": 13
}
]
}