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{
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"results": [
{
"id": "mp-1099832",
"created_at": "2022-09-04T14:44:26.902917Z",
"structure_string": "La7 Sm1 Mn7 Cu1 O24\n1.0\n5.557567 -5.553298 0.000000\n5.557567 5.553298 0.000000\n0.008534 0.000000 7.856564\nLa Sm Mn Cu O\n7 1 7 1 24\ndirect\n0.753352 0.246889 0.246889 La\n0.753192 0.246774 0.753192 La\n0.753192 0.753192 0.246774 La\n0.753153 0.753153 0.753153 La\n0.246889 0.246889 0.753352 La\n0.246889 0.753352 0.246889 La\n0.246774 0.753192 0.753192 La\n0.245954 0.245954 0.245954 Sm\n0.000511 0.000511 0.499453 Mn\n0.000511 0.499453 0.000511 Mn\n0.000548 0.499543 0.499543 Mn\n0.499453 0.000511 0.000511 Mn\n0.499543 0.000548 0.499543 Mn\n0.499543 0.499543 0.000548 Mn\n0.499548 0.499548 0.499548 Mn\n0.999920 0.999920 0.999920 Cu\n0.744008 0.000115 0.000115 O\n0.750789 0.000189 0.499782 O\n0.750789 0.499782 0.000189 O\n0.752507 0.499857 0.499857 O\n0.255666 0.002302 0.002302 O\n0.249292 0.001862 0.498153 O\n0.249292 0.498153 0.001862 O\n0.247548 0.498308 0.498308 O\n0.002302 0.255666 0.002302 O\n0.001862 0.249292 0.498153 O\n0.000115 0.744008 0.000115 O\n0.000189 0.750789 0.499782 O\n0.498153 0.249292 0.001862 O\n0.498308 0.247548 0.498308 O\n0.499782 0.750789 0.000189 O\n0.499857 0.752507 0.499857 O\n0.002302 0.002302 0.255666 O\n0.000115 0.000115 0.744008 O\n0.001862 0.498153 0.249292 O\n0.000189 0.499782 0.750789 O\n0.498153 0.001862 0.249292 O\n0.499782 0.000189 0.750789 O\n0.498308 0.498308 0.247548 O\n0.499857 0.499857 0.752507 O\n",
"nsites": 40,
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"elements": [
"La",
"Sm",
"Mn",
"Cu",
"O"
],
"chemical_system": "Cu-La-Mn-O-Sm",
"density": 6.693484316999665,
"density_atomic": 0.08248246981992563,
"volume": 484.951530759534,
"volume_molar": 7.301115950028459,
"formula_full": "La7 Sm1 Mn7 Cu1 O24",
"formula_reduced": "La7SmMn7CuO24",
"formula_anonymous": "ABC7D7E24",
"energy": -340.16812611,
"energy_per_atom": -8.50420315275,
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"energy_uncorrected": -312.00412611,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:36:37.859000Z",
"spacegroup": 160
},
{
"id": "mp-560955",
"created_at": "2022-09-04T14:43:23.745647Z",
"structure_string": "Ba4 Mn6 Se12 O36\n1.0\n9.246166 0.000000 0.000000\n0.000000 5.567641 0.000000\n0.000000 1.433230 18.126373\nBa Mn Se O\n4 6 12 36\ndirect\n0.334987 0.980930 0.795993 Ba\n0.165013 0.980930 0.295993 Ba\n0.665013 0.019070 0.204007 Ba\n0.834987 0.019070 0.704007 Ba\n0.500785 0.515331 0.335861 Mn\n0.000000 0.000000 0.500000 Mn\n0.499215 0.484669 0.664139 Mn\n0.500000 0.000000 0.000000 Mn\n0.999215 0.515331 0.835861 Mn\n0.000785 0.484669 0.164139 Mn\n0.858876 0.010279 0.931781 Se\n0.641124 0.010279 0.431781 Se\n0.703581 0.498153 0.047623 Se\n0.296419 0.501847 0.952377 Se\n0.203581 0.501847 0.452377 Se\n0.146611 0.505438 0.687710 Se\n0.141124 0.989721 0.068219 Se\n0.853389 0.494562 0.312290 Se\n0.796419 0.498153 0.547623 Se\n0.353389 0.505438 0.187710 Se\n0.358876 0.989721 0.568219 Se\n0.646611 0.494562 0.812290 Se\n0.565960 0.282612 0.759212 O\n0.042900 0.717427 0.082070 O\n0.181844 0.905544 0.577946 O\n0.683312 0.394752 0.622277 O\n0.324560 0.558438 0.718159 O\n0.610573 0.860454 0.353769 O\n0.824560 0.441562 0.781841 O\n0.568083 0.292289 0.068830 O\n0.110573 0.139546 0.146231 O\n0.934040 0.282612 0.259212 O\n0.636524 0.762510 0.076495 O\n0.457100 0.717427 0.582070 O\n0.363476 0.237490 0.923505 O\n0.068083 0.707711 0.431170 O\n0.065960 0.717388 0.740788 O\n0.599340 0.739121 0.753412 O\n0.675440 0.441562 0.281841 O\n0.434040 0.717388 0.240788 O\n0.400660 0.260879 0.246588 O\n0.183312 0.605248 0.877723 O\n0.900660 0.739121 0.253412 O\n0.389427 0.139546 0.646231 O\n0.863476 0.762510 0.576495 O\n0.931917 0.292289 0.568830 O\n0.816688 0.394752 0.122277 O\n0.316688 0.605248 0.377723 O\n0.318156 0.905544 0.077946 O\n0.542900 0.282573 0.417930 O\n0.175440 0.558438 0.218159 O\n0.136524 0.237490 0.423505 O\n0.889427 0.860454 0.853769 O\n0.099340 0.260879 0.746588 O\n0.681844 0.094456 0.922054 O\n0.431917 0.707711 0.931170 O\n0.818156 0.094456 0.422054 O\n0.957100 0.282573 0.917930 O\n",
"nsites": 58,
"nelements": 4,
"elements": [
"Ba",
"Mn",
"Se",
"O"
],
"chemical_system": "Ba-Mn-O-Se",
"density": 4.275204179118736,
"density_atomic": 0.0621561592137217,
"volume": 933.1335901977003,
"volume_molar": 9.688727289749494,
"formula_full": "Ba4 Mn6 Se12 O36",
"formula_reduced": "Ba2Mn3(SeO3)6",
"formula_anonymous": "A2B3C6D18",
"energy": -389.42585261,
"energy_per_atom": -6.714238838103448,
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"energy_uncorrected": -354.68585261,
"band_gap": 0.9861,
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"is_magnetic": true,
"total_magnetization": 25.9994556,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:14.821000Z",
"spacegroup": 14
},
{
"id": "mp-1247657",
"created_at": "2022-09-04T14:44:09.947518Z",
"structure_string": "Ca8 Mn6 Cr2 O22\n1.0\n7.671242 0.000000 0.000000\n0.000000 7.660459 0.000000\n0.000000 0.000000 7.652705\nCa Mn Cr O\n8 6 2 22\ndirect\n0.251915 0.250358 0.251308 Ca\n0.249772 0.249232 0.744283 Ca\n0.251915 0.749642 0.251308 Ca\n0.249772 0.750768 0.744283 Ca\n0.748085 0.250358 0.251308 Ca\n0.750228 0.249232 0.744283 Ca\n0.748085 0.749642 0.251308 Ca\n0.750228 0.750768 0.744283 Ca\n0.000000 0.000000 0.500520 Mn\n0.000000 0.500000 0.006071 Mn\n0.000000 0.500000 0.491019 Mn\n0.500000 0.000000 0.490570 Mn\n0.500000 0.500000 0.992971 Mn\n0.500000 0.500000 0.504857 Mn\n0.000000 0.000000 0.993775 Cr\n0.500000 0.000000 0.004126 Cr\n0.000000 0.000000 0.755301 O\n0.000000 0.500000 0.249120 O\n0.000000 0.500000 0.749712 O\n0.500000 0.000000 0.254975 O\n0.500000 0.000000 0.743745 O\n0.500000 0.500000 0.750372 O\n0.240166 0.000000 0.025661 O\n0.246874 0.000000 0.479193 O\n0.253671 0.500000 0.021391 O\n0.254128 0.500000 0.477626 O\n0.759834 0.000000 0.025661 O\n0.753126 0.000000 0.479193 O\n0.746329 0.500000 0.021391 O\n0.745872 0.500000 0.477626 O\n0.000000 0.244433 0.026082 O\n0.000000 0.247134 0.479097 O\n0.000000 0.755567 0.026082 O\n0.000000 0.752866 0.479097 O\n0.500000 0.258672 0.028252 O\n0.500000 0.254593 0.477948 O\n0.500000 0.741328 0.028252 O\n0.500000 0.745407 0.477948 O\n",
"nsites": 38,
"nelements": 4,
"elements": [
"Ca",
"Mn",
"Cr",
"O"
],
"chemical_system": "Ca-Cr-Mn-O",
"density": 4.084694493283396,
"density_atomic": 0.08449833441507297,
"volume": 449.7130063337851,
"volume_molar": 7.126934278275856,
"formula_full": "Ca8 Mn6 Cr2 O22",
"formula_reduced": "Ca4Mn3CrO11",
"formula_anonymous": "AB3C4D11",
"energy": -293.69317712000003,
"energy_per_atom": -7.728767818947369,
"energy_above_hull": null,
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"energy_uncorrected": -264.57317712,
"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:27.532000Z",
"spacegroup": 25
},
{
"id": "mp-759236",
"created_at": "2022-09-04T14:43:07.191515Z",
"structure_string": "Li8 Ti4 V10 O24\n1.0\n2.519318 -4.468827 -0.026858\n7.907195 4.457712 0.000000\n-0.956863 1.697306 9.800607\nLi Ti V O\n8 4 10 24\ndirect\n0.755490 0.082246 0.507906 Li\n0.257102 0.412427 0.997430 Li\n0.502093 0.418094 0.747151 Li\n0.742491 0.421393 0.509564 Li\n0.744510 0.582246 0.992094 Li\n0.997907 0.918094 0.752849 Li\n0.242898 0.912427 0.502570 Li\n0.757509 0.921393 0.990436 Li\n0.011382 0.245190 0.759601 Ti\n0.494930 0.248108 0.251639 Ti\n0.005070 0.748108 0.248361 Ti\n0.488618 0.745190 0.740399 Ti\n0.002663 0.083771 0.244974 V\n0.495654 0.077810 0.748513 V\n0.253281 0.259082 0.507618 V\n0.750474 0.249250 0.001780 V\n0.999284 0.424752 0.256037 V\n0.004346 0.577810 0.751487 V\n0.497337 0.583772 0.255026 V\n0.246719 0.759082 0.992382 V\n0.749526 0.749250 0.498220 V\n0.500716 0.924752 0.243963 V\n0.123223 0.093194 0.635596 O\n0.383376 0.093790 0.371821 O\n0.377996 0.248527 0.867257 O\n0.858602 0.093701 0.867170 O\n0.623069 0.098400 0.126827 O\n0.124251 0.258524 0.134030 O\n0.100046 0.404105 0.643651 O\n0.637272 0.240241 0.638672 O\n0.867040 0.248837 0.368157 O\n0.395547 0.404001 0.369227 O\n0.610886 0.409540 0.130505 O\n0.888013 0.401511 0.875555 O\n0.376777 0.593194 0.864404 O\n0.116624 0.593790 0.128179 O\n0.122004 0.748527 0.632743 O\n0.641398 0.593701 0.632830 O\n0.375749 0.758524 0.365970 O\n0.876931 0.598400 0.373173 O\n0.862728 0.740241 0.861328 O\n0.104453 0.904001 0.130773 O\n0.399954 0.904105 0.856349 O\n0.632960 0.748837 0.131843 O\n0.611987 0.901511 0.624445 O\n0.889114 0.909540 0.369495 O\n",
"nsites": 46,
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"elements": [
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"Ti",
"V",
"O"
],
"chemical_system": "Li-O-Ti-V",
"density": 4.153677328113943,
"density_atomic": 0.10089870132089929,
"volume": 455.9027955543364,
"volume_molar": 5.968501755881991,
"formula_full": "Li8 Ti4 V10 O24",
"formula_reduced": "Li4Ti2V5O12",
"formula_anonymous": "A2B4C5D12",
"energy": -376.53253074,
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"updated_at": "2021-11-28T01:36:02.068000Z",
"spacegroup": 4
},
{
"id": "mp-39207",
"created_at": "2022-09-04T14:40:10.232184Z",
"structure_string": "Ca3 La5 Mn7 Ni1 O24\n1.0\n5.495316 0.000000 0.000000\n-0.000634 7.784299 0.000000\n-0.016788 -0.002791 11.058740\nCa La Mn Ni O\n3 5 7 1 24\ndirect\n0.486964 0.751655 0.270171 Ca\n0.989115 0.250970 0.482585 Ca\n0.515876 0.248756 0.727626 Ca\n0.007331 0.753887 0.018871 La\n0.505202 0.247687 0.237860 La\n0.003044 0.749200 0.510818 La\n0.493602 0.751835 0.765245 La\n0.995408 0.246112 0.983398 La\n0.999495 0.502792 0.252437 Mn\n0.498774 0.495361 0.500176 Mn\n0.000437 0.493312 0.747359 Mn\n0.001557 0.998998 0.252315 Mn\n0.499793 0.003662 0.500423 Mn\n0.998522 0.004785 0.747628 Mn\n0.501191 0.500274 0.000514 Mn\n0.500295 0.000635 0.999947 Ni\n0.431737 0.258382 0.014234 O\n0.789563 0.036323 0.113611 O\n0.784865 0.462964 0.109235 O\n0.280407 0.544188 0.141535 O\n0.273202 0.960749 0.145573 O\n0.919665 0.751849 0.248673 O\n0.066521 0.249411 0.256303 O\n0.720476 0.038034 0.361655 O\n0.718044 0.463131 0.361621 O\n0.218871 0.537718 0.388529 O\n0.221385 0.961114 0.390367 O\n0.564607 0.751533 0.498096 O\n0.420316 0.247888 0.503418 O\n0.783668 0.460087 0.608585 O\n0.785837 0.040443 0.606208 O\n0.278418 0.540143 0.639287 O\n0.279434 0.959242 0.638934 O\n0.931934 0.750455 0.740923 O\n0.086055 0.248201 0.758849 O\n0.725658 0.039801 0.853345 O\n0.722270 0.455454 0.857401 O\n0.218700 0.539189 0.891523 O\n0.209906 0.961406 0.886906 O\n0.571855 0.742370 0.987817 O\n",
"nsites": 40,
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"elements": [
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"La",
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],
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"density": 5.763763938227478,
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"volume": 473.06174299855024,
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"formula_full": "Ca3 La5 Mn7 Ni1 O24",
"formula_reduced": "Ca3La5Mn7NiO24",
"formula_anonymous": "AB3C5D7E24",
"energy": -330.74310433,
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"band_gap": 0.0,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:34:50.341000Z",
"spacegroup": 1
},
{
"id": "mp-1177743",
"created_at": "2022-09-04T14:41:35.423333Z",
"structure_string": "Li32 Ti3 Cr13 O48\n1.0\n-5.059929 0.000000 0.000000\n-0.025551 -8.750269 0.000000\n1.674847 2.806282 19.253381\nLi Ti Cr O\n32 3 13 48\ndirect\n0.991382 0.172936 0.249528 Li\n0.876806 0.374885 0.374262 Li\n0.746885 0.250678 0.999794 Li\n0.740233 0.918956 0.000966 Li\n0.990459 0.168819 0.749989 Li\n0.754723 0.579972 0.500481 Li\n0.873305 0.375101 0.875822 Li\n0.744377 0.251937 0.500494 Li\n0.743615 0.922052 0.500202 Li\n0.625309 0.125216 0.125186 Li\n0.758298 0.580490 0.000602 Li\n0.508172 0.333273 0.250032 Li\n0.625877 0.125898 0.625242 Li\n0.503748 0.998994 0.250073 Li\n0.485427 0.665794 0.249494 Li\n0.515212 0.330583 0.750477 Li\n0.376353 0.874148 0.375043 Li\n0.491349 0.002393 0.750069 Li\n0.244848 0.753345 0.000712 Li\n0.492053 0.668836 0.749667 Li\n0.242503 0.419431 0.999489 Li\n0.373555 0.875980 0.874839 Li\n0.255616 0.078188 0.499243 Li\n0.257818 0.746733 0.499673 Li\n0.124823 0.624959 0.124957 Li\n0.242652 0.423049 0.500122 Li\n0.010394 0.830128 0.250098 Li\n0.263275 0.079349 0.000096 Li\n0.127411 0.624694 0.624227 Li\n0.004475 0.496943 0.249612 Li\n0.010042 0.829548 0.750360 Li\n0.000619 0.498996 0.749941 Li\n0.875002 0.712138 0.376456 Ti\n0.873839 0.037274 0.873392 Ti\n0.128691 0.288539 0.626516 Ti\n0.873953 0.047292 0.374746 Cr\n0.876230 0.702676 0.875272 Cr\n0.614961 0.788535 0.123771 Cr\n0.635170 0.461424 0.126604 Cr\n0.622407 0.796667 0.624182 Cr\n0.628589 0.461514 0.625004 Cr\n0.380275 0.538361 0.374663 Cr\n0.370046 0.203010 0.373559 Cr\n0.380033 0.547603 0.876442 Cr\n0.369089 0.212139 0.875360 Cr\n0.113753 0.960483 0.123895 Cr\n0.136779 0.289471 0.126052 Cr\n0.121831 0.952358 0.624513 Cr\n0.964699 0.101440 0.068124 O\n0.920269 0.781617 0.068962 O\n0.921330 0.425229 0.068546 O\n0.964203 0.103818 0.568636 O\n0.827970 0.962136 0.180548 O\n0.830048 0.318871 0.182150 O\n0.936225 0.788043 0.568507 O\n0.919295 0.429191 0.567324 O\n0.785736 0.638071 0.181807 O\n0.715058 0.859443 0.318118 O\n0.813764 0.959605 0.681524 O\n0.826228 0.320662 0.683952 O\n0.670654 0.532912 0.318455 O\n0.684648 0.174616 0.317150 O\n0.784210 0.641028 0.679779 O\n0.712198 0.852219 0.818209 O\n0.462949 0.612153 0.068734 O\n0.575032 0.717506 0.432506 O\n0.565192 0.077711 0.432344 O\n0.688333 0.537495 0.818937 O\n0.674086 0.179497 0.817956 O\n0.421087 0.931427 0.067844 O\n0.423237 0.288214 0.069500 O\n0.532625 0.394449 0.429822 O\n0.460800 0.611229 0.568795 O\n0.563475 0.713435 0.931472 O\n0.568995 0.074881 0.932488 O\n0.328205 0.824637 0.181584 O\n0.328676 0.468168 0.180958 O\n0.434470 0.925165 0.567466 O\n0.431546 0.287508 0.568511 O\n0.538620 0.398658 0.931841 O\n0.286206 0.148074 0.181406 O\n0.211880 0.352144 0.318556 O\n0.313749 0.824808 0.682302 O\n0.325924 0.466710 0.681508 O\n0.181020 0.675549 0.317359 O\n0.185536 0.037240 0.318113 O\n0.287677 0.139739 0.681607 O\n0.217562 0.355862 0.820075 O\n0.075679 0.570370 0.431950 O\n0.062159 0.212110 0.430979 O\n0.185005 0.672449 0.817376 O\n0.174600 0.033052 0.817414 O\n0.037916 0.897264 0.431415 O\n0.064797 0.574958 0.932937 O\n0.079674 0.216887 0.931993 O\n0.034481 0.889964 0.931241 O\n",
"nsites": 96,
"nelements": 4,
"elements": [
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"Ti",
"Cr",
"O"
],
"chemical_system": "Cr-Li-O-Ti",
"density": 3.5250630764310027,
"density_atomic": 0.11261556000053569,
"volume": 852.4576887913478,
"volume_molar": 5.347521035256011,
"formula_full": "Li32 Ti3 Cr13 O48",
"formula_reduced": "Li32Ti3Cr13O48",
"formula_anonymous": "A3B13C32D48",
"energy": -675.62798757,
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"total_magnetization": 25.9996198,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:46.227000Z",
"spacegroup": 14
}
]
}