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{
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"results": [
{
"id": "mp-720244",
"created_at": "2022-09-04T14:46:15.749315Z",
"structure_string": "Na2 Ca2 Mg2 Al2 Si8 O24\n1.0\n7.955820 0.000000 0.000000\n0.000000 7.583996 0.000000\n0.000000 2.057817 8.680488\nNa Ca Mg Al Si O\n2 2 2 2 8 24\ndirect\n0.189365 0.634999 0.054237 Na\n0.810635 0.134999 0.054237 Na\n0.166091 0.011786 0.231701 Ca\n0.833909 0.511786 0.231701 Ca\n0.130404 0.420068 0.800837 Mg\n0.869596 0.920068 0.800837 Mg\n0.117236 0.528901 0.431746 Al\n0.882764 0.028901 0.431746 Al\n0.223696 0.027055 0.829747 Si\n0.367963 0.224956 0.527027 Si\n0.776304 0.527055 0.829747 Si\n0.632037 0.724956 0.527027 Si\n0.471683 0.354076 0.036381 Si\n0.528317 0.854076 0.036381 Si\n0.760378 0.318510 0.576873 Si\n0.239622 0.818510 0.576873 Si\n0.936061 0.389623 0.474572 O\n0.063939 0.889623 0.474572 O\n0.739143 0.715292 0.700343 O\n0.384232 0.993578 0.951708 O\n0.061654 0.678913 0.256499 O\n0.260857 0.215292 0.700343 O\n0.790593 0.347403 0.759022 O\n0.615768 0.493578 0.951708 O\n0.938346 0.178913 0.256499 O\n0.714387 0.888941 0.977507 O\n0.209407 0.847403 0.759022 O\n0.285613 0.388941 0.977507 O\n0.709801 0.892434 0.403610 O\n0.160446 0.596937 0.608583 O\n0.947705 0.544304 0.921622 O\n0.290199 0.392434 0.403610 O\n0.839554 0.096937 0.608583 O\n0.536521 0.181020 0.151617 O\n0.435963 0.731968 0.571730 O\n0.052295 0.044304 0.921622 O\n0.463479 0.681020 0.151617 O\n0.564037 0.231968 0.571730 O\n0.325110 0.034336 0.481740 O\n0.674890 0.534336 0.481740 O\n",
"nsites": 40,
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"elements": [
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"Ca",
"Mg",
"Al",
"Si",
"O"
],
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"density": 2.654871901633535,
"density_atomic": 0.07637176127119812,
"volume": 523.7537976629733,
"volume_molar": 7.885297732777461,
"formula_full": "Na2 Ca2 Mg2 Al2 Si8 O24",
"formula_reduced": "NaCaMgAl(SiO3)4",
"formula_anonymous": "ABCDE4F12",
"energy": -297.78800543,
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"updated_at": "2021-11-28T01:37:26.095000Z",
"spacegroup": 7
},
{
"id": "mp-755564",
"created_at": "2022-09-04T14:46:16.479936Z",
"structure_string": "Li4 Mg4 Mn2 Fe2 P8 O32\n1.0\n4.810548 0.032822 5.958749\n0.066917 10.095365 0.002905\n-4.851396 -0.029374 5.991477\nLi Mg Mn Fe P O\n4 4 2 2 8 32\ndirect\n0.268405 0.002966 0.265176 Li\n0.768420 0.002963 0.765199 Li\n0.729040 0.505217 0.237407 Li\n0.229055 0.505214 0.737414 Li\n0.388386 0.720032 0.361360 Mg\n0.888343 0.720037 0.861358 Mg\n0.612841 0.223301 0.136862 Mg\n0.112828 0.223329 0.636850 Mg\n0.901335 0.782674 0.347699 Mn\n0.401295 0.782727 0.847614 Mn\n0.110793 0.277062 0.138842 Fe\n0.610830 0.277071 0.638862 Fe\n0.169438 0.600354 0.080840 P\n0.669432 0.600363 0.580848 P\n0.333553 0.096401 0.916715 P\n0.833537 0.096391 0.416726 P\n0.660454 0.903961 0.088427 P\n0.160452 0.903968 0.588440 P\n0.837033 0.402859 0.913966 P\n0.337038 0.402857 0.413965 P\n0.203098 0.450008 0.046610 O\n0.703081 0.450012 0.546651 O\n0.137629 0.661538 0.903504 O\n0.637636 0.661531 0.403481 O\n0.334651 0.673428 0.115685 O\n0.834670 0.673419 0.615701 O\n0.500413 0.389890 0.263055 O\n0.000398 0.389896 0.763050 O\n0.497930 0.890801 0.238760 O\n0.997928 0.890787 0.738767 O\n0.164520 0.173018 0.888553 O\n0.664502 0.173011 0.388571 O\n0.357684 0.161542 0.097517 O\n0.857672 0.161531 0.597538 O\n0.294988 0.947311 0.955256 O\n0.794995 0.947305 0.455253 O\n0.709428 0.047026 0.036693 O\n0.209395 0.047035 0.536680 O\n0.635950 0.833251 0.908665 O\n0.135985 0.833251 0.408656 O\n0.828127 0.824245 0.120313 O\n0.328134 0.824227 0.620329 O\n0.496723 0.113980 0.765271 O\n0.996707 0.113965 0.265286 O\n0.502983 0.619032 0.736127 O\n0.002989 0.619053 0.236116 O\n0.672067 0.323090 0.876925 O\n0.172072 0.323097 0.376902 O\n0.866662 0.330903 0.091040 O\n0.366650 0.330906 0.591044 O\n0.785912 0.546083 0.968717 O\n0.285914 0.546085 0.468714 O\n",
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"elements": [
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"Mn",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Li-Mg-Mn-O-P",
"density": 3.1522538599882397,
"density_atomic": 0.08922658690833717,
"volume": 582.7859363646826,
"volume_molar": 6.749267195647156,
"formula_full": "Li4 Mg4 Mn2 Fe2 P8 O32",
"formula_reduced": "Li2Mg2MnFe(PO4)4",
"formula_anonymous": "ABC2D2E4F16",
"energy": -390.47107889,
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"updated_at": "2021-11-28T01:37:28.803000Z",
"spacegroup": 1
},
{
"id": "mp-1204043",
"created_at": "2022-09-04T14:46:19.731580Z",
"structure_string": "Co4 H72 C4 N24 Cl4 O12\n1.0\n10.161826 0.000000 0.000000\n0.000000 10.161826 0.000000\n0.000000 0.000000 10.161826\nCo H C N Cl O\n4 72 4 24 4 12\ndirect\n0.990755 0.990755 0.990755 Co\n0.009245 0.490755 0.509245 Co\n0.490755 0.509245 0.009245 Co\n0.509245 0.009245 0.490755 Co\n0.548182 0.952633 0.730057 H\n0.269943 0.048182 0.547367 H\n0.452633 0.769943 0.451818 H\n0.048182 0.547367 0.269943 H\n0.769943 0.451818 0.452633 H\n0.952633 0.730057 0.548182 H\n0.451818 0.452633 0.769943 H\n0.730057 0.548182 0.952633 H\n0.547367 0.269943 0.048182 H\n0.951818 0.047367 0.230057 H\n0.230057 0.951818 0.047367 H\n0.047367 0.230057 0.951818 H\n0.115606 0.714496 0.532708 H\n0.467292 0.615606 0.785504 H\n0.214496 0.967292 0.884394 H\n0.615606 0.785504 0.467292 H\n0.967292 0.884394 0.214496 H\n0.714496 0.532708 0.115606 H\n0.884394 0.214496 0.967292 H\n0.532708 0.115606 0.714496 H\n0.785504 0.467292 0.615606 H\n0.384394 0.285504 0.032708 H\n0.032708 0.384394 0.285504 H\n0.285504 0.032708 0.384394 H\n0.523282 0.787459 0.601869 H\n0.398131 0.023282 0.712541 H\n0.287459 0.898131 0.476718 H\n0.023282 0.712541 0.398131 H\n0.898131 0.476718 0.287459 H\n0.787459 0.601869 0.523282 H\n0.476718 0.287459 0.898131 H\n0.601869 0.523282 0.787459 H\n0.712541 0.398131 0.023282 H\n0.976718 0.212541 0.101869 H\n0.101869 0.976718 0.212541 H\n0.212541 0.101869 0.976718 H\n0.080824 0.782110 0.896645 H\n0.103355 0.580824 0.717890 H\n0.282110 0.603355 0.919176 H\n0.580824 0.717890 0.103355 H\n0.603355 0.919176 0.282110 H\n0.782110 0.896645 0.080824 H\n0.919176 0.282110 0.603355 H\n0.896645 0.080824 0.782110 H\n0.717890 0.103355 0.580824 H\n0.419176 0.217890 0.396645 H\n0.396645 0.419176 0.217890 H\n0.217890 0.396645 0.419176 H\n0.929815 0.749384 0.947104 H\n0.052896 0.429815 0.750616 H\n0.249384 0.552896 0.070185 H\n0.429815 0.750616 0.052896 H\n0.552896 0.070185 0.249384 H\n0.749384 0.947104 0.929815 H\n0.070185 0.249384 0.552896 H\n0.947104 0.929815 0.749384 H\n0.750616 0.052896 0.429815 H\n0.570185 0.250616 0.447104 H\n0.447104 0.570185 0.250616 H\n0.250616 0.447104 0.570185 H\n0.943254 0.555642 0.740827 H\n0.259173 0.443254 0.944358 H\n0.055642 0.759173 0.056746 H\n0.443254 0.944358 0.259173 H\n0.759173 0.056746 0.055642 H\n0.555642 0.740827 0.943254 H\n0.056746 0.055642 0.759173 H\n0.740827 0.943254 0.555642 H\n0.944358 0.259173 0.443254 H\n0.556746 0.444358 0.240827 H\n0.240827 0.556746 0.444358 H\n0.444358 0.240827 0.556746 H\n0.752954 0.752954 0.752954 C\n0.247046 0.252954 0.747046 C\n0.252954 0.747046 0.247046 C\n0.747046 0.247046 0.252954 C\n0.527007 0.815971 0.505162 N\n0.494838 0.027007 0.684029 N\n0.315971 0.994838 0.472993 N\n0.027007 0.684029 0.494838 N\n0.994838 0.472993 0.315971 N\n0.815971 0.505162 0.527007 N\n0.472993 0.315971 0.994838 N\n0.505162 0.527007 0.815971 N\n0.684029 0.494838 0.027007 N\n0.972993 0.184029 0.005162 N\n0.005162 0.972993 0.184029 N\n0.184029 0.005162 0.972993 N\n0.014493 0.799354 0.971541 N\n0.028459 0.514493 0.700646 N\n0.299354 0.528459 0.985507 N\n0.514493 0.700646 0.028459 N\n0.528459 0.985507 0.299354 N\n0.799354 0.971541 0.014493 N\n0.985507 0.299354 0.528459 N\n0.971541 0.014493 0.799354 N\n0.700646 0.028459 0.514493 N\n0.485507 0.200646 0.471541 N\n0.471541 0.485507 0.200646 N\n0.200646 0.471541 0.485507 N\n0.259498 0.759498 0.740502 Cl\n0.759498 0.740502 0.259498 Cl\n0.740502 0.259498 0.759498 Cl\n0.240502 0.240502 0.240502 Cl\n0.798094 0.648453 0.812832 O\n0.187168 0.298094 0.851547 O\n0.148453 0.687168 0.201906 O\n0.298094 0.851547 0.187168 O\n0.687168 0.201906 0.148453 O\n0.648453 0.812832 0.798094 O\n0.201906 0.148453 0.687168 O\n0.812832 0.798094 0.648453 O\n0.851547 0.187168 0.298094 O\n0.701906 0.351547 0.312832 O\n0.312832 0.701906 0.351547 O\n0.351547 0.312832 0.701906 O\n",
"nsites": 120,
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"elements": [
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"N",
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],
"chemical_system": "C-Cl-Co-H-N-O",
"density": 1.6241031380206952,
"density_atomic": 0.11435785040399818,
"volume": 1049.3376674716208,
"volume_molar": 5.266049281903478,
"formula_full": "Co4 H72 C4 N24 Cl4 O12",
"formula_reduced": "CoH18CN6ClO3",
"formula_anonymous": "ABCD3E6F18",
"energy": -664.4286154600001,
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"updated_at": "2021-11-28T01:37:24.889000Z",
"spacegroup": 198
},
{
"id": "mp-1226397",
"created_at": "2022-09-04T14:46:19.670909Z",
"structure_string": "Cu1 H16 Pt1 C4 N4 O11\n1.0\n3.487891 8.519175 0.000000\n-3.487891 8.519175 0.000000\n0.000000 3.262533 6.711081\nCu H Pt C N O\n1 16 1 4 4 11\ndirect\n0.532232 0.467768 0.500000 Cu\n0.823420 0.377029 0.015230 H\n0.379008 0.822910 0.783976 H\n0.622971 0.176580 0.984770 H\n0.177090 0.620992 0.216024 H\n0.778298 0.389587 0.811998 H\n0.391448 0.777778 0.019284 H\n0.610413 0.221702 0.188002 H\n0.222222 0.608552 0.980716 H\n0.783199 0.821218 0.799060 H\n0.818696 0.784015 0.595381 H\n0.178782 0.216801 0.200940 H\n0.215985 0.181304 0.404619 H\n0.007527 0.304779 0.811334 H\n0.304323 0.007987 0.876980 H\n0.695221 0.992473 0.188666 H\n0.992013 0.695677 0.123020 H\n0.000610 0.999390 0.000000 Pt\n0.330105 0.328711 0.567340 C\n0.325688 0.332999 0.774146 C\n0.671289 0.669895 0.432660 C\n0.667001 0.674312 0.225854 C\n0.889296 0.302420 0.899015 N\n0.303465 0.888880 0.909014 N\n0.697580 0.110704 0.100985 N\n0.111120 0.696535 0.090986 N\n0.403000 0.407774 0.414983 O\n0.405730 0.404402 0.775326 O\n0.592226 0.597000 0.585017 O\n0.595598 0.594270 0.224674 O\n0.854062 0.826398 0.660532 O\n0.173602 0.145938 0.339468 O\n0.261554 0.255208 0.558730 O\n0.246108 0.270165 0.923921 O\n0.744792 0.738446 0.441270 O\n0.729835 0.753892 0.076079 O\n0.799994 0.200006 0.500000 O\n",
"nsites": 37,
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],
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"density": 2.3100337050456496,
"density_atomic": 0.09277240257339253,
"volume": 398.8255016973306,
"volume_molar": 6.491306242970118,
"formula_full": "Cu1 H16 Pt1 C4 N4 O11",
"formula_reduced": "CuH16PtC4N4O11",
"formula_anonymous": "ABC4D4E11F16",
"energy": -222.65619161,
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"updated_at": "2021-11-28T01:37:24.108000Z",
"spacegroup": 5
},
{
"id": "mp-1227719",
"created_at": "2022-09-04T14:46:16.048486Z",
"structure_string": "Ca8 Al6 Cr2 Si2 B2 O28\n1.0\n-0.008612 -0.044930 5.058387\n7.731755 7.759404 -0.082144\n-7.648752 7.675475 -0.055174\nCa Al Cr Si B O\n8 6 2 2 2 28\ndirect\n0.499838 0.237468 0.907579 Ca\n0.499968 0.737446 0.407594 Ca\n0.493089 0.421117 0.262281 Ca\n0.493058 0.921090 0.762323 Ca\n0.516559 0.736146 0.084488 Ca\n0.516514 0.236111 0.584486 Ca\n0.476591 0.596729 0.760467 Ca\n0.476649 0.096686 0.260446 Ca\n0.998893 0.502525 0.008695 Al\n0.998831 0.002530 0.508746 Al\n0.997724 0.507133 0.491225 Al\n0.997614 0.007087 0.991317 Al\n0.958798 0.751694 0.893481 Al\n0.958840 0.251703 0.393483 Al\n0.038309 0.887298 0.249093 Cr\n0.038407 0.387377 0.748924 Cr\n0.945348 0.251053 0.104957 Si\n0.945370 0.751029 0.604962 Si\n0.056464 0.603935 0.249664 B\n0.056367 0.103936 0.749712 B\n0.180983 0.736499 0.241526 O\n0.180738 0.236499 0.741616 O\n0.815174 0.253029 0.243254 O\n0.815203 0.753017 0.743251 O\n0.806176 0.367741 0.034244 O\n0.806186 0.867711 0.534261 O\n0.195639 0.554093 0.365123 O\n0.195535 0.054041 0.865211 O\n0.796458 0.621411 0.956799 O\n0.796424 0.121409 0.456773 O\n0.197218 0.472806 0.624594 O\n0.196874 0.972647 0.124656 O\n0.204856 0.459759 0.881776 O\n0.204893 0.959843 0.381825 O\n0.801517 0.877145 0.961568 O\n0.801562 0.377152 0.461594 O\n0.185978 0.542286 0.141618 O\n0.185937 0.042278 0.641655 O\n0.798925 0.130704 0.039834 O\n0.798943 0.630688 0.539824 O\n0.264197 0.249792 0.103832 O\n0.264216 0.749802 0.603833 O\n0.774900 0.601925 0.252128 O\n0.774884 0.101931 0.752120 O\n0.299850 0.750913 0.891209 O\n0.299852 0.250910 0.391210 O\n0.696815 0.387009 0.750408 O\n0.696836 0.886869 0.250334 O\n",
"nsites": 48,
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"elements": [
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],
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"density": 3.076495009411295,
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"volume": 600.3543307183264,
"volume_molar": 7.532121428044487,
"formula_full": "Ca8 Al6 Cr2 Si2 B2 O28",
"formula_reduced": "Ca4Al3CrSiBO14",
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"energy": -375.35917199,
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"updated_at": "2021-11-28T01:37:28.356000Z",
"spacegroup": 1
},
{
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{
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{
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{
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{
"id": "mp-1177623",
"created_at": "2022-09-04T14:46:17.779483Z",
"structure_string": "Li12 Mn4 Fe4 Co4 P12 O48\n1.0\n6.078336 0.000000 0.000000\n0.000000 10.475899 0.000000\n0.000000 0.010524 14.296581\nLi Mn Fe Co P O\n12 4 4 4 12 48\ndirect\n0.749599 0.001462 0.667397 Li\n0.248338 0.000907 0.999501 Li\n0.751662 0.000907 0.999501 Li\n0.249191 0.000942 0.333452 Li\n0.750809 0.000942 0.333452 Li\n0.250401 0.001462 0.667397 Li\n0.249753 0.498846 0.500511 Li\n0.750247 0.498846 0.500511 Li\n0.249258 0.498439 0.167488 Li\n0.750742 0.498439 0.167488 Li\n0.250436 0.498842 0.832767 Li\n0.749564 0.498842 0.832767 Li\n0.500000 0.781840 0.160562 Mn\n0.500000 0.781034 0.826338 Mn\n0.000000 0.719063 0.659958 Mn\n0.500000 0.279532 0.006763 Mn\n0.500000 0.781530 0.492244 Fe\n0.000000 0.719498 0.992528 Fe\n0.000000 0.718562 0.326003 Fe\n0.500000 0.280301 0.341951 Fe\n0.500000 0.276446 0.673211 Co\n0.000000 0.222817 0.839346 Co\n0.000000 0.219996 0.506742 Co\n0.000000 0.219497 0.173543 Co\n0.000000 0.909971 0.806143 P\n0.000000 0.907519 0.138122 P\n0.000000 0.907931 0.471953 P\n0.500000 0.592393 0.307328 P\n0.500000 0.590988 0.637360 P\n0.500000 0.592641 0.973018 P\n0.000000 0.404309 0.361143 P\n0.000000 0.404891 0.028895 P\n0.000000 0.402717 0.693950 P\n0.500000 0.094697 0.859544 P\n0.500000 0.096164 0.194972 P\n0.500000 0.096446 0.527192 P\n0.500000 0.959908 0.238356 O\n0.500000 0.959175 0.569103 O\n0.500000 0.958332 0.902743 O\n0.000000 0.906159 0.579397 O\n0.000000 0.903957 0.913615 O\n0.000000 0.902525 0.245756 O\n0.202220 0.837762 0.092587 O\n0.797780 0.837762 0.092587 O\n0.203032 0.836269 0.427938 O\n0.796968 0.836269 0.427938 O\n0.202104 0.840024 0.760508 O\n0.797896 0.840024 0.760508 O\n0.702038 0.661698 0.592173 O\n0.297962 0.661698 0.592173 O\n0.703433 0.663333 0.263156 O\n0.296567 0.663333 0.263156 O\n0.703556 0.663822 0.929564 O\n0.296444 0.663822 0.929564 O\n0.500000 0.594882 0.414724 O\n0.500000 0.592943 0.080481 O\n0.500000 0.595758 0.744980 O\n0.000000 0.541573 0.402648 O\n0.000000 0.543241 0.068289 O\n0.000000 0.539527 0.736924 O\n0.500000 0.455731 0.265227 O\n0.500000 0.456819 0.929392 O\n0.500000 0.452735 0.598017 O\n0.000000 0.402388 0.253605 O\n0.000000 0.399275 0.921173 O\n0.000000 0.402605 0.586355 O\n0.201197 0.335080 0.075147 O\n0.201628 0.332670 0.406137 O\n0.203756 0.331666 0.737872 O\n0.796244 0.331666 0.737872 O\n0.798803 0.335080 0.075147 O\n0.798372 0.332670 0.406137 O\n0.704794 0.164700 0.902976 O\n0.295206 0.164700 0.902976 O\n0.704421 0.167579 0.238086 O\n0.703784 0.168175 0.571187 O\n0.295579 0.167579 0.238086 O\n0.296216 0.168175 0.571187 O\n0.500000 0.096539 0.751768 O\n0.500000 0.097134 0.419695 O\n0.500000 0.094608 0.087358 O\n0.000000 0.047851 0.766053 O\n0.000000 0.046027 0.098399 O\n0.000000 0.045095 0.430239 O\n",
"nsites": 84,
"nelements": 6,
"elements": [
"Li",
"Mn",
"Fe",
"Co",
"P",
"O"
],
"chemical_system": "Co-Fe-Li-Mn-O-P",
"density": 3.469035812563488,
"density_atomic": 0.09227224575375326,
"volume": 910.3495781837869,
"volume_molar": 6.526492024558798,
"formula_full": "Li12 Mn4 Fe4 Co4 P12 O48",
"formula_reduced": "Li3MnFeCo(PO4)3",
"formula_anonymous": "ABCD3E3F12",
"energy": -633.7157018600001,
"energy_per_atom": -7.544234545952382,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -578.49170186,
"band_gap": 2.1681000000000004,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 48.0000312,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:26.985000Z",
"spacegroup": 6
}
]
}