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{
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"results": [
{
"id": "mp-1247703",
"created_at": "2022-09-04T14:48:06.460574Z",
"structure_string": "Ca32 Ti8 Mn24 O84\n1.0\n11.030245 -0.064681 -0.161607\n-0.088423 15.548484 -0.014488\n-0.157550 -0.009290 11.037355\nCa Ti Mn O\n32 8 24 84\ndirect\n0.976123 0.118487 0.529803 Ca\n0.979483 0.117272 0.018815 Ca\n0.995756 0.623474 0.514756 Ca\n0.016819 0.620276 0.997967 Ca\n0.538998 0.120433 0.480050 Ca\n0.544414 0.124197 0.983901 Ca\n0.534430 0.628152 0.512481 Ca\n0.532592 0.621897 0.973923 Ca\n0.511155 0.383542 0.987268 Ca\n0.492690 0.377441 0.522448 Ca\n0.519540 0.857138 0.973292 Ca\n0.499400 0.860782 0.498819 Ca\n0.965376 0.392431 0.007812 Ca\n0.961501 0.389560 0.501295 Ca\n0.954941 0.872743 0.998756 Ca\n0.967345 0.866870 0.513927 Ca\n0.244466 0.393393 0.226063 Ca\n0.239102 0.406370 0.770092 Ca\n0.237500 0.882975 0.280227 Ca\n0.232918 0.855915 0.737154 Ca\n0.757131 0.382369 0.250146 Ca\n0.732308 0.388053 0.757395 Ca\n0.741135 0.859215 0.249799 Ca\n0.724898 0.864110 0.740379 Ca\n0.225303 0.121369 0.223783 Ca\n0.223331 0.121322 0.728778 Ca\n0.235565 0.620567 0.269911 Ca\n0.265074 0.626363 0.736882 Ca\n0.768037 0.120741 0.249634 Ca\n0.771054 0.123871 0.751537 Ca\n0.782846 0.621822 0.260908 Ca\n0.772672 0.624119 0.757247 Ca\n0.987744 0.993295 0.262338 Ti\n0.992898 0.991805 0.762250 Ti\n0.237618 0.983804 0.010741 Ti\n0.237736 0.001548 0.511503 Ti\n0.264735 0.237947 0.942468 Ti\n0.255304 0.242654 0.438055 Ti\n0.986959 0.253169 0.271505 Ti\n0.991001 0.259410 0.778106 Ti\n0.006585 0.501266 0.251536 Mn\n0.997157 0.500493 0.757106 Mn\n0.500829 0.989163 0.217796 Mn\n0.500437 0.998167 0.720258 Mn\n0.508447 0.488673 0.246966 Mn\n0.497687 0.500578 0.751144 Mn\n0.258134 0.520920 0.010377 Mn\n0.234319 0.491147 0.512263 Mn\n0.742064 0.997349 0.989320 Mn\n0.743858 0.995915 0.489196 Mn\n0.750322 0.503355 0.004641 Mn\n0.743864 0.499696 0.503897 Mn\n0.263581 0.749512 0.984133 Mn\n0.250279 0.741703 0.495732 Mn\n0.748506 0.250070 0.007361 Mn\n0.745125 0.249656 0.504553 Mn\n0.753647 0.745287 0.001294 Mn\n0.753259 0.745682 0.503113 Mn\n0.001794 0.751623 0.264192 Mn\n0.001770 0.747502 0.752329 Mn\n0.508070 0.257844 0.258578 Mn\n0.510011 0.246855 0.754469 Mn\n0.502153 0.751279 0.262404 Mn\n0.500177 0.744149 0.745147 Mn\n0.108347 0.771057 0.598265 O\n0.569410 0.254954 0.093608 O\n0.565973 0.247421 0.588716 O\n0.590329 0.761446 0.115266 O\n0.608289 0.761308 0.602096 O\n0.383876 0.187602 0.363063 O\n0.389429 0.181940 0.863800 O\n0.395759 0.706024 0.384289 O\n0.407118 0.728536 0.893835 O\n0.926766 0.239215 0.418457 O\n0.927162 0.242487 0.923503 O\n0.894096 0.731257 0.406333 O\n0.904406 0.733320 0.899425 O\n0.167911 0.255780 0.292319 O\n0.175093 0.258489 0.799745 O\n0.164889 0.750313 0.335984 O\n0.150226 0.735825 0.846211 O\n0.657357 0.224088 0.352377 O\n0.662180 0.229546 0.854843 O\n0.652427 0.726127 0.356081 O\n0.646846 0.730562 0.854314 O\n0.352450 0.754942 0.639532 O\n0.851972 0.260819 0.161046 O\n0.864655 0.269114 0.660465 O\n0.870307 0.773596 0.143272 O\n0.856463 0.773301 0.648318 O\n0.362683 0.516679 0.163852 O\n0.356549 0.487118 0.640684 O\n0.355952 0.033111 0.118160 O\n0.365867 0.049960 0.608314 O\n0.859493 0.486892 0.142889 O\n0.853668 0.477999 0.641332 O\n0.859416 0.977207 0.157623 O\n0.864969 0.980984 0.656207 O\n0.175498 0.015975 0.354199 O\n0.183904 0.008718 0.856003 O\n0.163734 0.493190 0.353761 O\n0.154566 0.526688 0.867185 O\n0.629387 0.023651 0.330965 O\n0.629872 0.035453 0.835090 O\n0.625779 0.526571 0.364047 O\n0.642915 0.517333 0.858191 O\n0.396042 0.511060 0.903552 O\n0.899216 0.014219 0.400211 O\n0.900966 0.008088 0.902470 O\n0.898769 0.515714 0.388342 O\n0.891492 0.518311 0.898794 O\n0.112311 0.480063 0.107533 O\n0.099127 0.470133 0.623725 O\n0.107089 0.971939 0.107160 O\n0.111092 0.989159 0.612967 O\n0.612549 0.482542 0.111134 O\n0.603671 0.483533 0.615376 O\n0.592233 0.985816 0.070836 O\n0.598114 0.983530 0.573440 O\n0.994579 0.372137 0.276282 O\n0.012108 0.377785 0.804167 O\n0.015975 0.876982 0.299278 O\n0.020690 0.875877 0.791845 O\n0.454307 0.379882 0.307506 O\n0.492241 0.374634 0.775613 O\n0.452615 0.873498 0.281083 O\n0.496220 0.871147 0.763665 O\n0.488688 0.622590 0.717906 O\n0.003516 0.124070 0.228527 O\n0.004578 0.127690 0.742640 O\n0.010097 0.631115 0.221704 O\n0.988650 0.625775 0.719611 O\n0.183587 0.159318 0.029108 O\n0.180299 0.163636 0.529925 O\n0.224399 0.649247 0.066263 O\n0.217399 0.613022 0.519331 O\n0.757231 0.122352 0.036405 O\n0.755217 0.123259 0.537688 O\n0.740781 0.625042 0.044858 O\n0.751745 0.623866 0.543660 O\n0.273742 0.350023 0.502814 O\n0.299473 0.339309 0.016764 O\n0.289114 0.892708 0.490536 O\n0.296388 0.875022 0.994298 O\n0.745298 0.374937 0.462842 O\n0.749648 0.377115 0.973313 O\n0.752003 0.871130 0.459696 O\n0.744482 0.871930 0.959065 O\n",
"nsites": 148,
"nelements": 4,
"elements": [
"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Ti",
"density": 3.7974606908467274,
"density_atomic": 0.07820404578733475,
"volume": 1892.4852098121091,
"volume_molar": 7.700548864666659,
"formula_full": "Ca32 Ti8 Mn24 O84",
"formula_reduced": "Ca8Ti2Mn6O21",
"formula_anonymous": "A2B6C8D21",
"energy": -1176.98511338,
"energy_per_atom": -7.952602117432432,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1079.24511338,
"band_gap": 0.0409000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 95.9991634,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:30.427000Z",
"spacegroup": 1
},
{
"id": "mp-776095",
"created_at": "2022-09-04T14:45:36.766010Z",
"structure_string": "Mn6 O10 F2\n1.0\n4.546964 0.000000 0.000000\n0.010454 5.453336 0.000000\n0.005943 0.470238 7.521835\nMn O F\n6 10 2\ndirect\n0.502042 0.489213 0.000539 Mn\n0.525855 0.842002 0.662150 Mn\n0.495314 0.166790 0.337026 Mn\n0.992242 0.323759 0.669059 Mn\n0.989996 0.663668 0.321301 Mn\n0.988232 0.013048 0.010040 Mn\n0.806201 0.370572 0.433773 O\n0.810154 0.036888 0.774693 O\n0.805824 0.705024 0.097749 O\n0.690116 0.200970 0.106958 O\n0.695157 0.538836 0.766948 O\n0.699243 0.871538 0.431802 O\n0.308388 0.128555 0.566955 O\n0.307133 0.461556 0.231495 O\n0.197134 0.957812 0.230557 O\n0.190883 0.294933 0.899233 O\n0.300584 0.801576 0.895648 F\n0.195500 0.633264 0.564073 F\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Mn",
"O",
"F"
],
"chemical_system": "F-Mn-O",
"density": 4.697448328862082,
"density_atomic": 0.09650835874557159,
"volume": 186.51234187345406,
"volume_molar": 6.240019867995458,
"formula_full": "Mn6 O10 F2",
"formula_reduced": "Mn3O5F",
"formula_anonymous": "AB3C5",
"energy": -143.14721519,
"energy_per_atom": -7.952623066111111,
"energy_above_hull": null,
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"energy_uncorrected": -125.34521519,
"band_gap": 0.0,
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"total_magnetization": 20.0017548,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:07.631000Z",
"spacegroup": 1
},
{
"id": "mp-1208513",
"created_at": "2022-09-04T14:44:20.740207Z",
"structure_string": "Tb4 Be4 Ge2 O14\n1.0\n7.466474 0.000000 0.000000\n0.000000 7.466474 0.000000\n0.000000 0.000000 4.832842\nTb Be Ge O\n4 4 2 14\ndirect\n0.159028 0.340972 0.505384 Tb\n0.840972 0.659028 0.505384 Tb\n0.659028 0.159028 0.494616 Tb\n0.340972 0.840972 0.494616 Tb\n0.634254 0.865746 0.951179 Be\n0.365746 0.134254 0.951179 Be\n0.134254 0.634254 0.048821 Be\n0.865746 0.365746 0.048821 Be\n0.000000 0.000000 0.000000 Ge\n0.500000 0.500000 0.000000 Ge\n0.000000 0.500000 0.188304 O\n0.500000 0.000000 0.811696 O\n0.642032 0.857968 0.279242 O\n0.357968 0.142032 0.279242 O\n0.142032 0.642032 0.720758 O\n0.857968 0.357968 0.720758 O\n0.079390 0.827932 0.216541 O\n0.920610 0.172068 0.216541 O\n0.172068 0.079390 0.783459 O\n0.420610 0.327932 0.783459 O\n0.827932 0.920610 0.783459 O\n0.579390 0.672068 0.783459 O\n0.327932 0.579390 0.216541 O\n0.672068 0.420610 0.216541 O\n",
"nsites": 24,
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"elements": [
"Tb",
"Be",
"Ge",
"O"
],
"chemical_system": "Be-Ge-O-Tb",
"density": 6.416159924919667,
"density_atomic": 0.0890794507295204,
"volume": 269.42240666563225,
"volume_molar": 6.760415236826665,
"formula_full": "Tb4 Be4 Ge2 O14",
"formula_reduced": "Tb2Be2GeO7",
"formula_anonymous": "AB2C2D7",
"energy": -190.86421698,
"energy_per_atom": -7.9526757075,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -181.24621698,
"band_gap": 4.4749,
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"updated_at": "2021-11-28T01:36:20.121000Z",
"spacegroup": 113
},
{
"id": "mp-774570",
"created_at": "2022-09-04T14:40:58.139263Z",
"structure_string": "V2 Fe3 Co1 P6 O24\n1.0\n7.212144 -4.330529 0.000000\n7.212144 4.330529 0.000000\n4.611880 0.000000 7.035557\nV Fe Co P O\n2 3 1 6 24\ndirect\n0.001761 0.001761 0.001761 V\n0.499780 0.499780 0.499780 V\n0.647001 0.647001 0.647001 Fe\n0.854145 0.854145 0.854145 Fe\n0.353214 0.353214 0.353214 Fe\n0.147879 0.147879 0.147879 Co\n0.952720 0.249315 0.546788 P\n0.546788 0.952720 0.249315 P\n0.249315 0.546788 0.952720 P\n0.750638 0.452360 0.048031 P\n0.452360 0.048031 0.750638 P\n0.048031 0.750638 0.452360 P\n0.504816 0.107637 0.321849 O\n0.321849 0.504816 0.107637 O\n0.107637 0.321849 0.504816 O\n0.939051 0.094903 0.749001 O\n0.991640 0.176600 0.391575 O\n0.751058 0.405257 0.559431 O\n0.749001 0.939051 0.094903 O\n0.559431 0.751058 0.405257 O\n0.821786 0.608142 0.006837 O\n0.405257 0.559431 0.751058 O\n0.905681 0.250884 0.062778 O\n0.608142 0.006837 0.821786 O\n0.391575 0.991640 0.176601 O\n0.094903 0.749001 0.939051 O\n0.594842 0.438747 0.249782 O\n0.176601 0.391575 0.991640 O\n0.438747 0.249782 0.594842 O\n0.250884 0.062778 0.905681 O\n0.249782 0.594842 0.438747 O\n0.006837 0.821786 0.608142 O\n0.062778 0.905681 0.250884 O\n0.892390 0.678918 0.492789 O\n0.678918 0.492789 0.892390 O\n0.492789 0.892390 0.678918 O\n",
"nsites": 36,
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"elements": [
"V",
"Fe",
"Co",
"P",
"O"
],
"chemical_system": "Co-Fe-O-P-V",
"density": 3.393738298028672,
"density_atomic": 0.08191598890894966,
"volume": 439.4746432227574,
"volume_molar": 7.3516060053839585,
"formula_full": "V2 Fe3 Co1 P6 O24",
"formula_reduced": "V2Fe3Co(PO4)6",
"formula_anonymous": "AB2C3D6E24",
"energy": -286.29639682,
"energy_per_atom": -7.952677689444444,
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"updated_at": "2021-11-28T01:35:12.354000Z",
"spacegroup": 146
},
{
"id": "mp-559586",
"created_at": "2022-09-04T14:42:49.936615Z",
"structure_string": "Ba4 Na8 Nd8 Si16 C4 O60\n1.0\n7.057606 0.000000 0.000000\n0.000000 13.612613 0.000000\n0.000000 0.000000 14.187093\nBa Na Nd Si C O\n4 8 8 16 4 60\ndirect\n0.410590 0.250000 0.140603 Ba\n0.910590 0.750000 0.359397 Ba\n0.089410 0.250000 0.640603 Ba\n0.589410 0.750000 0.859397 Ba\n0.763996 0.962776 0.470714 Na\n0.236004 0.037224 0.529286 Na\n0.263996 0.462776 0.029286 Na\n0.763996 0.537224 0.470714 Na\n0.736004 0.537224 0.970714 Na\n0.236004 0.462776 0.529286 Na\n0.263996 0.037224 0.029286 Na\n0.736004 0.962776 0.970714 Na\n0.881018 0.942812 0.712543 Nd\n0.381018 0.057188 0.787457 Nd\n0.118982 0.442812 0.287457 Nd\n0.618982 0.942812 0.212543 Nd\n0.618982 0.557188 0.212543 Nd\n0.381018 0.442812 0.787457 Nd\n0.118982 0.057188 0.287457 Nd\n0.881018 0.557188 0.712543 Nd\n0.118478 0.866556 0.149504 Si\n0.381522 0.866556 0.649504 Si\n0.619094 0.137144 0.574416 Si\n0.880906 0.137144 0.074416 Si\n0.380906 0.862856 0.425584 Si\n0.618478 0.366556 0.350496 Si\n0.381522 0.633444 0.649504 Si\n0.380906 0.637144 0.425584 Si\n0.881522 0.133444 0.850496 Si\n0.118478 0.633444 0.149504 Si\n0.119094 0.637144 0.925584 Si\n0.881522 0.366556 0.850496 Si\n0.119094 0.862856 0.925584 Si\n0.619094 0.362856 0.574416 Si\n0.618478 0.133444 0.350496 Si\n0.880906 0.362856 0.074416 Si\n0.879393 0.750000 0.598480 C\n0.620607 0.750000 0.098480 C\n0.379393 0.250000 0.901520 C\n0.120607 0.250000 0.401520 C\n0.051022 0.100413 0.778819 O\n0.948978 0.899587 0.221181 O\n0.556668 0.382798 0.461953 O\n0.868818 0.750000 0.690394 O\n0.614326 0.833281 0.054105 O\n0.207302 0.750000 0.918282 O\n0.551022 0.600413 0.721181 O\n0.576016 0.874772 0.366131 O\n0.576016 0.625228 0.366131 O\n0.631182 0.750000 0.190394 O\n0.385674 0.166719 0.945895 O\n0.293271 0.564078 0.899455 O\n0.948978 0.600413 0.221181 O\n0.448978 0.100413 0.278819 O\n0.293271 0.935922 0.899455 O\n0.707302 0.250000 0.581718 O\n0.885674 0.833281 0.554105 O\n0.292698 0.750000 0.418282 O\n0.706729 0.435922 0.100545 O\n0.131182 0.250000 0.309606 O\n0.204474 0.939232 0.672683 O\n0.943332 0.117202 0.961953 O\n0.204474 0.560768 0.672683 O\n0.795526 0.060768 0.327317 O\n0.076016 0.374772 0.133869 O\n0.114326 0.166719 0.445895 O\n0.169108 0.750000 0.168190 O\n0.423984 0.125228 0.633869 O\n0.051022 0.399587 0.778819 O\n0.368818 0.250000 0.809606 O\n0.614326 0.666719 0.054105 O\n0.669108 0.250000 0.331810 O\n0.923984 0.625228 0.866131 O\n0.206729 0.564078 0.399455 O\n0.114326 0.333281 0.445895 O\n0.295526 0.560768 0.172683 O\n0.295526 0.939232 0.172683 O\n0.793271 0.435922 0.600545 O\n0.206729 0.935922 0.399455 O\n0.385674 0.333281 0.945895 O\n0.706729 0.064078 0.100545 O\n0.330892 0.750000 0.668190 O\n0.056668 0.882798 0.038047 O\n0.551022 0.899587 0.721181 O\n0.443332 0.617202 0.538047 O\n0.943332 0.382798 0.961953 O\n0.793271 0.064078 0.600545 O\n0.056668 0.617202 0.038047 O\n0.795526 0.439232 0.327317 O\n0.076016 0.125228 0.133869 O\n0.556668 0.117202 0.461953 O\n0.443332 0.882798 0.538047 O\n0.830892 0.250000 0.831810 O\n0.923984 0.874772 0.866131 O\n0.423984 0.374772 0.633869 O\n0.885674 0.666719 0.554105 O\n0.704474 0.060768 0.827317 O\n0.704474 0.439232 0.827317 O\n0.792698 0.250000 0.081718 O\n0.448978 0.399587 0.278819 O\n",
"nsites": 100,
"nelements": 6,
"elements": [
"Ba",
"Na",
"Nd",
"Si",
"C",
"O"
],
"chemical_system": "Ba-C-Na-Nd-O-Si",
"density": 4.074673108829034,
"density_atomic": 0.0733681683191661,
"volume": 1362.9889131888935,
"volume_molar": 8.208111089542937,
"formula_full": "Ba4 Na8 Nd8 Si16 C4 O60",
"formula_reduced": "BaNa2Nd2Si4CO15",
"formula_anonymous": "ABC2D2E4F15",
"energy": -795.26954117,
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"updated_at": "2021-11-28T01:35:54.232000Z",
"spacegroup": 62
},
{
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"created_at": "2022-09-04T14:46:20.952240Z",
"structure_string": "Sr4 Y2 Os2 O12\n1.0\n5.846439 0.000000 0.000000\n0.000000 5.885426 0.000000\n-5.816993 0.000000 8.276128\nSr Y Os O\n4 2 2 12\ndirect\n0.257788 0.033586 0.750928 Sr\n0.257788 0.466414 0.250928 Sr\n0.742212 0.966414 0.249072 Sr\n0.742212 0.533586 0.749072 Sr\n0.000000 0.500000 0.500000 Y\n0.000000 0.000000 0.000000 Y\n0.500000 0.000000 0.500000 Os\n0.500000 0.500000 0.000000 Os\n0.191388 0.480937 0.766303 O\n0.191388 0.019063 0.266303 O\n0.808612 0.519063 0.233697 O\n0.808612 0.980937 0.733697 O\n0.731276 0.199806 0.461277 O\n0.731276 0.300194 0.961277 O\n0.268724 0.800194 0.538723 O\n0.268724 0.699806 0.038723 O\n0.656411 0.728773 0.459941 O\n0.656411 0.771227 0.959941 O\n0.343589 0.271227 0.540059 O\n0.343589 0.228773 0.040059 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Sr",
"Y",
"Os",
"O"
],
"chemical_system": "O-Os-Sr-Y",
"density": 6.418582038026508,
"density_atomic": 0.07023174683309553,
"volume": 284.77150151952844,
"volume_molar": 8.57467033293577,
"formula_full": "Sr4 Y2 Os2 O12",
"formula_reduced": "Sr2YOsO6",
"formula_anonymous": "ABC2D6",
"energy": -159.0577734,
"energy_per_atom": -7.95288867,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -150.8137734,
"band_gap": 0.173,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0103358,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:30.012000Z",
"spacegroup": 14
}
]
}