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{
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{
"id": "mp-1099877",
"created_at": "2022-09-04T14:48:17.641593Z",
"structure_string": "Sr16 Ca16 Ti16 Mn16 O80\n1.0\n-0.000669 -0.012935 11.124294\n11.352260 -0.001329 -0.000617\n-5.677668 15.601305 -5.579580\nSr Ca Ti Mn O\n16 16 16 16 80\ndirect\n0.307577 0.563352 0.614990 Sr\n0.806238 0.062247 0.611859 Sr\n0.808603 0.563360 0.614812 Sr\n0.191121 0.434400 0.382841 Sr\n0.194830 0.438750 0.889690 Sr\n0.691328 0.434189 0.382590 Sr\n0.691524 0.932696 0.382695 Sr\n0.696031 0.936669 0.889519 Sr\n0.058684 0.298133 0.613038 Sr\n0.058722 0.801880 0.614012 Sr\n0.557681 0.300001 0.614043 Sr\n0.557393 0.800075 0.613136 Sr\n0.441126 0.198322 0.382714 Sr\n0.444329 0.199761 0.886643 Sr\n0.941763 0.198287 0.382684 Sr\n0.943738 0.200744 0.888319 Sr\n0.301834 0.068395 0.110535 Ca\n0.302994 0.065043 0.608824 Ca\n0.300805 0.568374 0.113997 Ca\n0.800267 0.067835 0.110196 Ca\n0.801834 0.568668 0.114042 Ca\n0.191372 0.929450 0.385609 Ca\n0.193824 0.934422 0.892493 Ca\n0.692982 0.436087 0.892808 Ca\n0.050892 0.292420 0.110675 Ca\n0.051653 0.794408 0.112812 Ca\n0.550107 0.291961 0.109342 Ca\n0.550626 0.793548 0.110140 Ca\n0.437655 0.705452 0.385604 Ca\n0.440652 0.707357 0.891371 Ca\n0.939543 0.704777 0.385941 Ca\n0.942986 0.707048 0.892818 Ca\n0.003829 0.000600 0.004399 Ti\n0.001972 0.997602 0.497916 Ti\n0.999890 0.502590 0.002840 Ti\n0.997987 0.500142 0.497568 Ti\n0.500722 0.000415 0.003034 Ti\n0.496892 0.998330 0.498052 Ti\n0.502327 0.502653 0.002876 Ti\n0.498203 0.499601 0.497545 Ti\n0.251321 0.251356 0.003220 Ti\n0.248768 0.247341 0.497198 Ti\n0.251822 0.752077 0.003558 Ti\n0.249179 0.749897 0.498144 Ti\n0.751815 0.254327 0.004708 Ti\n0.748444 0.249554 0.498393 Ti\n0.751694 0.748892 0.002010 Ti\n0.748496 0.747417 0.496883 Ti\n0.106395 0.087652 0.245850 Mn\n0.117927 0.093614 0.753282 Mn\n0.105689 0.597349 0.246917 Mn\n0.112739 0.602255 0.754493 Mn\n0.605202 0.089081 0.243800 Mn\n0.608185 0.099659 0.750583 Mn\n0.605212 0.593683 0.245610 Mn\n0.613599 0.596079 0.755861 Mn\n0.355433 0.408251 0.245745 Mn\n0.366372 0.407508 0.753343 Mn\n0.352853 0.899570 0.246089 Mn\n0.359965 0.904138 0.751818 Mn\n0.855639 0.408458 0.246140 Mn\n0.860140 0.410411 0.755888 Mn\n0.859453 0.899491 0.244499 Mn\n0.866918 0.902614 0.752595 Mn\n0.127905 0.117525 0.487084 O\n0.131284 0.120620 0.989650 O\n0.122590 0.623510 0.485462 O\n0.126435 0.626094 0.988298 O\n0.625512 0.122071 0.488877 O\n0.629361 0.125524 0.991149 O\n0.624231 0.621483 0.487445 O\n0.629270 0.620692 0.986641 O\n0.143194 0.380390 0.019551 O\n0.135470 0.375544 0.507931 O\n0.145165 0.882167 0.018432 O\n0.139389 0.878893 0.507293 O\n0.644750 0.383796 0.020005 O\n0.634832 0.376658 0.506527 O\n0.642719 0.878079 0.017058 O\n0.633974 0.873372 0.504872 O\n0.373028 0.113573 0.486571 O\n0.376962 0.113308 0.988782 O\n0.377085 0.619161 0.487587 O\n0.381466 0.619466 0.988108 O\n0.878615 0.117090 0.490894 O\n0.880513 0.116819 0.991062 O\n0.876941 0.617741 0.487767 O\n0.877943 0.614659 0.986782 O\n0.392757 0.388619 0.017397 O\n0.384638 0.380954 0.507608 O\n0.394397 0.887686 0.019401 O\n0.385491 0.883604 0.510143 O\n0.891765 0.388850 0.018413 O\n0.884233 0.381344 0.506705 O\n0.895633 0.886438 0.018755 O\n0.887659 0.879466 0.506399 O\n0.089118 0.095441 0.126779 O\n0.084949 0.079386 0.625097 O\n0.085045 0.598711 0.125602 O\n0.073411 0.584461 0.624578 O\n0.586586 0.096373 0.125127 O\n0.576179 0.082990 0.623376 O\n0.585483 0.598820 0.125481 O\n0.574167 0.581279 0.625927 O\n0.445503 0.414410 0.371839 O\n0.460825 0.411326 0.878010 O\n0.447149 0.908676 0.372244 O\n0.456898 0.908902 0.877606 O\n0.946943 0.414110 0.371684 O\n0.957141 0.411458 0.878631 O\n0.953721 0.909343 0.371933 O\n0.960061 0.907346 0.878566 O\n0.338443 0.281068 0.126382 O\n0.325849 0.285770 0.624912 O\n0.334160 0.776517 0.125648 O\n0.322136 0.787737 0.624483 O\n0.837787 0.281634 0.126813 O\n0.823776 0.295896 0.626483 O\n0.838115 0.775125 0.124233 O\n0.825102 0.790107 0.623592 O\n0.196844 0.207090 0.371866 O\n0.205317 0.216132 0.878318 O\n0.206521 0.713809 0.372511 O\n0.212943 0.722188 0.878794 O\n0.697124 0.203601 0.371942 O\n0.700066 0.220394 0.877804 O\n0.707023 0.704649 0.371691 O\n0.715652 0.716207 0.878090 O\n0.417056 0.067154 0.240046 O\n0.418297 0.071754 0.742261 O\n0.418542 0.583704 0.249388 O\n0.429808 0.584153 0.759965 O\n0.917691 0.069611 0.239374 O\n0.933006 0.070784 0.750405 O\n0.918627 0.583817 0.249667 O\n0.929217 0.583761 0.760679 O\n0.166337 0.421969 0.239854 O\n0.181449 0.432307 0.751641 O\n0.166259 0.914986 0.248744 O\n0.179193 0.923959 0.760512 O\n0.665686 0.418929 0.238976 O\n0.675665 0.424830 0.759805 O\n0.671102 0.917606 0.240090 O\n0.683031 0.933803 0.752252 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr-Ti",
"density": 4.189036981163529,
"density_atomic": 0.0731216426146319,
"volume": 1969.3211866001636,
"volume_molar": 8.235784296775286,
"formula_full": "Sr16 Ca16 Ti16 Mn16 O80",
"formula_reduced": "SrCaTiMnO5",
"formula_anonymous": "ABCDE5",
"energy": -1173.5817760999998,
"energy_per_atom": -8.149873445138887,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1091.9337761,
"band_gap": 0.8357999999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 79.734043,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:47.166000Z",
"spacegroup": 1
},
{
"id": "mp-1182737",
"created_at": "2022-09-04T14:47:02.667355Z",
"structure_string": "Cs12 Si6 S36 O126\n1.0\n17.154699 -0.000008 0.000010\n-8.577356 14.856402 0.000002\n0.000007 0.000005 12.008145\nCs Si S O\n12 6 36 126\ndirect\n0.694577 0.005918 0.418893 Cs\n0.311338 0.305425 0.418895 Cs\n0.994086 0.688653 0.418898 Cs\n0.305423 0.994082 0.581107 Cs\n0.688662 0.694575 0.581105 Cs\n0.005914 0.311347 0.581102 Cs\n0.642617 0.993238 0.922586 Cs\n0.350619 0.357385 0.922583 Cs\n0.006764 0.649377 0.922584 Cs\n0.357383 0.006762 0.077414 Cs\n0.649381 0.642615 0.077417 Cs\n0.993236 0.350623 0.077416 Cs\n1.000000 1.000000 0.209157 Si\n0.000000 0.000000 0.790843 Si\n0.333336 0.666668 0.283109 Si\n0.666664 0.333332 0.716891 Si\n0.666664 0.333332 0.281138 Si\n0.333336 0.666668 0.718862 Si\n0.808924 0.942576 0.130770 S\n0.133653 0.191077 0.130770 S\n0.057423 0.866347 0.130772 S\n0.191076 0.057424 0.869230 S\n0.866347 0.808923 0.869230 S\n0.942577 0.133653 0.869228 S\n0.827171 0.850055 0.322487 S\n0.022885 0.172829 0.322488 S\n0.149943 0.977114 0.322487 S\n0.172829 0.149945 0.677513 S\n0.977115 0.827171 0.677512 S\n0.850057 0.022886 0.677513 S\n0.618998 0.145302 0.634066 S\n0.526302 0.381000 0.634066 S\n0.854694 0.473695 0.634065 S\n0.381002 0.854698 0.365934 S\n0.473698 0.619000 0.365934 S\n0.145306 0.526305 0.365935 S\n0.482915 0.845686 0.178713 S\n0.362774 0.517087 0.178713 S\n0.154317 0.637229 0.178713 S\n0.517085 0.154314 0.821287 S\n0.637226 0.482913 0.821287 S\n0.845683 0.362771 0.821287 S\n0.477962 0.192666 0.360711 S\n0.714703 0.522034 0.360711 S\n0.807330 0.285296 0.360711 S\n0.522038 0.807334 0.639289 S\n0.285297 0.477966 0.639289 S\n0.192670 0.714704 0.639289 S\n0.298756 0.807721 0.834965 S\n0.508969 0.701249 0.834965 S\n0.192281 0.491035 0.834963 S\n0.701244 0.192279 0.165035 S\n0.491031 0.298751 0.165035 S\n0.807719 0.508965 0.165037 S\n0.787169 0.998825 0.196447 O\n0.211656 0.212831 0.196448 O\n0.001176 0.788345 0.196448 O\n0.212831 0.001175 0.803553 O\n0.788344 0.787169 0.803552 O\n0.998824 0.211655 0.803552 O\n0.909753 0.981073 0.118826 O\n0.071320 0.090247 0.118827 O\n0.018927 0.928680 0.118826 O\n0.090247 0.018927 0.881174 O\n0.928680 0.909753 0.881173 O\n0.981073 0.071320 0.881174 O\n0.765782 0.908932 0.025635 O\n0.143150 0.234217 0.025635 O\n0.091068 0.856851 0.025634 O\n0.234218 0.091068 0.974365 O\n0.856850 0.765783 0.974365 O\n0.908932 0.143149 0.974366 O\n0.927096 0.907790 0.297033 O\n0.980693 0.072904 0.297034 O\n0.092210 0.019306 0.297033 O\n0.072904 0.092210 0.702967 O\n0.019307 0.927096 0.702966 O\n0.907790 0.980694 0.702967 O\n0.798061 0.890872 0.404822 O\n0.092810 0.201939 0.404823 O\n0.109128 0.907190 0.404821 O\n0.201939 0.109128 0.595178 O\n0.907190 0.798061 0.595177 O\n0.890872 0.092810 0.595179 O\n0.779043 0.848261 0.202063 O\n0.069219 0.220958 0.202063 O\n0.151739 0.930782 0.202062 O\n0.220957 0.151739 0.797937 O\n0.930781 0.779042 0.797937 O\n0.848261 0.069218 0.797938 O\n0.521459 0.112660 0.697736 O\n0.591201 0.478539 0.697736 O\n0.887333 0.408796 0.697735 O\n0.478541 0.887340 0.302264 O\n0.408799 0.521461 0.302264 O\n0.112667 0.591204 0.302265 O\n0.657904 0.246616 0.626562 O\n0.588707 0.342090 0.626563 O\n0.753379 0.411289 0.626563 O\n0.342096 0.753384 0.373438 O\n0.411293 0.657910 0.373437 O\n0.246621 0.588711 0.373437 O\n0.591472 0.105954 0.525695 O\n0.514482 0.408527 0.525695 O\n0.894041 0.485517 0.525695 O\n0.408528 0.894046 0.474305 O\n0.485518 0.591473 0.474305 O\n0.105959 0.514483 0.474305 O\n0.421908 0.744880 0.194382 O\n0.322978 0.578097 0.194380 O\n0.255124 0.677028 0.194381 O\n0.578092 0.255120 0.805618 O\n0.677022 0.421903 0.805620 O\n0.744876 0.322972 0.805619 O\n0.671894 0.121229 0.703030 O\n0.449333 0.328106 0.703032 O\n0.878768 0.550664 0.703031 O\n0.328106 0.878771 0.296970 O\n0.550667 0.671894 0.296968 O\n0.121232 0.449336 0.296969 O\n0.447858 0.880497 0.095974 O\n0.432641 0.552142 0.095972 O\n0.119506 0.567362 0.095974 O\n0.552142 0.119503 0.904026 O\n0.567359 0.447858 0.904028 O\n0.880494 0.432638 0.904026 O\n0.575404 0.869077 0.172640 O\n0.293674 0.424600 0.172641 O\n0.130928 0.706328 0.172643 O\n0.424596 0.130923 0.827360 O\n0.706326 0.575400 0.827359 O\n0.869072 0.293672 0.827357 O\n0.803556 0.757968 0.336241 O\n0.954412 0.196445 0.336244 O\n0.242032 0.045588 0.336241 O\n0.196444 0.242032 0.663759 O\n0.045588 0.803555 0.663756 O\n0.757968 0.954412 0.663759 O\n0.578005 0.258812 0.371914 O\n0.680802 0.421991 0.371914 O\n0.741184 0.319193 0.371915 O\n0.421995 0.741188 0.628086 O\n0.319198 0.578009 0.628086 O\n0.258816 0.680807 0.628085 O\n0.348755 0.757909 0.805876 O\n0.409159 0.651251 0.805876 O\n0.242096 0.590846 0.805877 O\n0.651245 0.242091 0.194124 O\n0.590841 0.348749 0.194124 O\n0.757904 0.409154 0.194123 O\n0.434173 0.184248 0.465352 O\n0.750074 0.565823 0.465352 O\n0.815750 0.249926 0.465352 O\n0.565827 0.815752 0.534648 O\n0.249926 0.434177 0.534648 O\n0.184250 0.750074 0.534648 O\n0.459225 0.113579 0.299373 O\n0.654353 0.540773 0.299372 O\n0.886417 0.345648 0.299373 O\n0.540775 0.886421 0.700627 O\n0.345647 0.459227 0.700628 O\n0.113583 0.654352 0.700627 O\n0.443319 0.251161 0.285775 O\n0.807840 0.556675 0.285777 O\n0.748836 0.192160 0.285776 O\n0.556681 0.748839 0.714225 O\n0.192160 0.443325 0.714223 O\n0.251164 0.807840 0.714224 O\n0.361390 0.901506 0.850524 O\n0.540119 0.638612 0.850525 O\n0.098498 0.459887 0.850523 O\n0.638610 0.098494 0.149476 O\n0.459881 0.361388 0.149475 O\n0.901502 0.540113 0.149477 O\n0.228983 0.760230 0.915385 O\n0.531252 0.771020 0.915386 O\n0.239770 0.468750 0.915385 O\n0.771017 0.239770 0.084615 O\n0.468748 0.228980 0.084614 O\n0.760230 0.531250 0.084615 O\n",
"nsites": 180,
"nelements": 4,
"elements": [
"Cs",
"Si",
"S",
"O"
],
"chemical_system": "Cs-O-S-Si",
"density": 2.676974604736693,
"density_atomic": 0.05881660516876427,
"volume": 3060.3602415256805,
"volume_molar": 10.238844528208471,
"formula_full": "Cs12 Si6 S36 O126",
"formula_reduced": "Cs2Si(S2O7)3",
"formula_anonymous": "AB2C6D21",
"energy": -1172.78860131,
"energy_per_atom": -6.5154922295,
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"energy_uncorrected": -1086.22660131,
"band_gap": 5.2785,
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"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:46.775000Z",
"spacegroup": 147
},
{
"id": "mp-1215058",
"created_at": "2022-09-04T14:39:07.895609Z",
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"id": "mp-1076170",
"created_at": "2022-09-04T14:42:24.892754Z",
"structure_string": "Sr24 Ca8 Ti24 Mn8 O80\n1.0\n-0.007109 -0.021856 11.170254\n11.408466 0.004924 -0.007221\n-5.694062 15.820300 -5.611959\nSr Ca Ti Mn O\n24 8 24 8 80\ndirect\n0.303576 0.060382 0.609168 Sr\n0.308911 0.561982 0.611665 Sr\n0.810894 0.062838 0.611322 Sr\n0.809011 0.561426 0.613807 Sr\n0.198297 0.435896 0.387694 Sr\n0.196830 0.439856 0.889537 Sr\n0.197611 0.934563 0.387395 Sr\n0.697732 0.434928 0.388705 Sr\n0.697048 0.439377 0.889986 Sr\n0.696809 0.935008 0.387815 Sr\n0.700693 0.936304 0.893986 Sr\n0.061410 0.297166 0.111616 Sr\n0.059413 0.298655 0.611944 Sr\n0.059115 0.802584 0.613190 Sr\n0.557797 0.300139 0.611662 Sr\n0.556687 0.794050 0.110913 Sr\n0.556415 0.793912 0.608454 Sr\n0.447074 0.200691 0.387657 Sr\n0.446883 0.201754 0.892346 Sr\n0.446791 0.702154 0.388250 Sr\n0.446241 0.701122 0.891306 Sr\n0.945927 0.203294 0.388167 Sr\n0.948561 0.202054 0.891458 Sr\n0.945211 0.702364 0.387212 Sr\n0.305579 0.063986 0.104001 Ca\n0.303820 0.566437 0.102395 Ca\n0.802969 0.064928 0.105375 Ca\n0.804885 0.568042 0.104876 Ca\n0.196009 0.934323 0.892878 Ca\n0.060213 0.787795 0.104441 Ca\n0.558877 0.287493 0.105782 Ca\n0.947608 0.706468 0.891870 Ca\n0.007231 0.997954 0.001641 Ti\n0.003933 0.000306 0.498545 Ti\n0.004667 0.499758 0.998735 Ti\n0.005783 0.504182 0.503267 Ti\n0.505178 0.999335 0.000291 Ti\n0.502225 0.997451 0.494817 Ti\n0.506041 0.497754 0.001695 Ti\n0.505357 0.500874 0.500891 Ti\n0.256674 0.251249 0.000389 Ti\n0.255112 0.248706 0.501536 Ti\n0.254369 0.753440 0.001917 Ti\n0.253795 0.748663 0.500041 Ti\n0.759141 0.254202 0.007327 Ti\n0.755727 0.250504 0.502775 Ti\n0.759191 0.752248 0.002311 Ti\n0.754876 0.749445 0.501793 Ti\n0.101760 0.087570 0.244302 Ti\n0.107186 0.597647 0.246119 Ti\n0.604281 0.098218 0.246477 Ti\n0.607652 0.088597 0.751470 Ti\n0.603453 0.587639 0.245394 Ti\n0.368287 0.406814 0.246138 Ti\n0.855964 0.403343 0.245985 Ti\n0.860046 0.899076 0.246773 Ti\n0.109830 0.095072 0.753229 Mn\n0.109212 0.601253 0.753854 Mn\n0.614161 0.596394 0.752270 Mn\n0.361169 0.407120 0.751750 Mn\n0.357779 0.900250 0.244967 Mn\n0.357174 0.897574 0.752838 Mn\n0.862196 0.409741 0.752987 Mn\n0.867594 0.901900 0.752536 Mn\n0.124280 0.120681 0.489221 O\n0.129647 0.119669 0.994236 O\n0.122446 0.619572 0.488638 O\n0.123605 0.625682 0.992366 O\n0.625326 0.121669 0.493273 O\n0.627200 0.123754 0.995944 O\n0.622422 0.619306 0.488757 O\n0.629962 0.622973 0.997108 O\n0.140923 0.384574 0.016855 O\n0.129591 0.375745 0.502008 O\n0.139631 0.883084 0.018429 O\n0.129654 0.875545 0.502993 O\n0.637801 0.380453 0.015640 O\n0.630954 0.374692 0.503539 O\n0.640584 0.883365 0.015122 O\n0.631875 0.876701 0.506785 O\n0.373881 0.118735 0.490420 O\n0.378299 0.121521 0.997095 O\n0.373942 0.619340 0.489603 O\n0.375598 0.617930 0.994068 O\n0.873216 0.119045 0.489027 O\n0.876738 0.119384 0.995298 O\n0.873853 0.618742 0.489143 O\n0.881248 0.623968 0.997835 O\n0.390580 0.381702 0.018453 O\n0.379824 0.376456 0.501502 O\n0.386557 0.888103 0.016411 O\n0.381669 0.878493 0.505644 O\n0.885396 0.386057 0.014172 O\n0.880589 0.377549 0.502569 O\n0.891021 0.884720 0.018824 O\n0.879003 0.875898 0.502592 O\n0.081642 0.094572 0.136975 O\n0.075841 0.081789 0.628195 O\n0.082735 0.598659 0.135800 O\n0.071135 0.584133 0.626264 O\n0.585599 0.096959 0.135815 O\n0.582862 0.094294 0.643798 O\n0.577430 0.587115 0.134480 O\n0.574415 0.583172 0.626315 O\n0.438047 0.411908 0.359853 O\n0.448650 0.412495 0.876425 O\n0.442860 0.914284 0.367773 O\n0.451970 0.915809 0.876504 O\n0.934221 0.415793 0.360469 O\n0.949383 0.413990 0.876875 O\n0.939009 0.918375 0.363931 O\n0.950396 0.905783 0.875847 O\n0.328575 0.285461 0.137985 O\n0.323447 0.292320 0.626474 O\n0.325422 0.780042 0.128448 O\n0.322090 0.793861 0.628569 O\n0.824993 0.286977 0.134838 O\n0.827031 0.296484 0.627237 O\n0.827266 0.787648 0.134849 O\n0.822677 0.790657 0.628057 O\n0.184191 0.194882 0.357267 O\n0.200388 0.212906 0.877517 O\n0.184552 0.698891 0.362441 O\n0.200696 0.720626 0.877750 O\n0.684438 0.197477 0.362638 O\n0.690799 0.202982 0.859801 O\n0.680605 0.692335 0.360929 O\n0.708138 0.710544 0.877734 O\n0.434546 0.067648 0.239667 O\n0.443522 0.066605 0.751337 O\n0.426816 0.565551 0.239291 O\n0.429997 0.575443 0.752418 O\n0.932914 0.055237 0.240494 O\n0.925609 0.072189 0.752326 O\n0.936413 0.548013 0.238906 O\n0.926918 0.584988 0.759898 O\n0.199692 0.455534 0.248278 O\n0.177230 0.432392 0.751387 O\n0.169906 0.937203 0.240767 O\n0.178409 0.928200 0.760621 O\n0.684056 0.434540 0.240420 O\n0.677847 0.427529 0.751106 O\n0.692900 0.953588 0.247834 O\n0.674467 0.940761 0.751893 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr-Ti",
"density": 4.360931493777163,
"density_atomic": 0.07146474258260813,
"volume": 2014.9796220639332,
"volume_molar": 8.426729800417089,
"formula_full": "Sr24 Ca8 Ti24 Mn8 O80",
"formula_reduced": "Sr3CaTi3MnO10",
"formula_anonymous": "ABC3D3E10",
"energy": -1172.62264068,
"energy_per_atom": -8.1432127825,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1104.31864068,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 43.5954998,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:49.132000Z",
"spacegroup": 1
},
{
"id": "mp-1099889",
"created_at": "2022-09-04T14:48:08.293019Z",
"structure_string": "Sr28 Ca4 Ti28 Mn4 O80\n1.0\n0.000612 -0.000690 11.236240\n11.367582 -0.001485 0.000523\n-5.686579 15.773797 -5.619026\nSr Ca Ti Mn O\n28 4 28 4 80\ndirect\n0.304451 0.060056 0.606843 Sr\n0.306340 0.559654 0.608926 Sr\n0.802956 0.055747 0.607674 Sr\n0.810224 0.564338 0.120333 Sr\n0.804775 0.567469 0.609528 Sr\n0.190497 0.437475 0.381822 Sr\n0.196461 0.438484 0.890158 Sr\n0.192704 0.936687 0.382503 Sr\n0.201276 0.937312 0.895271 Sr\n0.692225 0.436560 0.382836 Sr\n0.693385 0.437868 0.891939 Sr\n0.690771 0.937356 0.380219 Sr\n0.698435 0.942359 0.894004 Sr\n0.061639 0.311698 0.121671 Sr\n0.056365 0.299284 0.610033 Sr\n0.055359 0.791640 0.604001 Sr\n0.562301 0.308272 0.120810 Sr\n0.551766 0.298838 0.610862 Sr\n0.560579 0.806462 0.118880 Sr\n0.551938 0.798329 0.606412 Sr\n0.444116 0.196019 0.384287 Sr\n0.447346 0.204142 0.894875 Sr\n0.440996 0.693918 0.379067 Sr\n0.448221 0.702668 0.892702 Sr\n0.938332 0.190628 0.381148 Sr\n0.945219 0.198611 0.894118 Sr\n0.939107 0.691696 0.378451 Sr\n0.944836 0.709133 0.890694 Sr\n0.313611 0.063997 0.111934 Ca\n0.320308 0.567490 0.113017 Ca\n0.804289 0.061663 0.113117 Ca\n0.063060 0.791871 0.109912 Ca\n0.007904 0.005341 0.007710 Ti\n0.998607 0.996756 0.494392 Ti\n0.005634 0.502274 0.004618 Ti\n0.000463 0.497532 0.499600 Ti\n0.504193 0.002401 0.002955 Ti\n0.499160 0.998194 0.496169 Ti\n0.503019 0.501133 0.000701 Ti\n0.501922 0.500736 0.500659 Ti\n0.255008 0.253388 0.007880 Ti\n0.251486 0.250099 0.500341 Ti\n0.251784 0.749250 0.001096 Ti\n0.250065 0.748630 0.497582 Ti\n0.754647 0.250186 0.004854 Ti\n0.748638 0.247640 0.497202 Ti\n0.756217 0.751460 0.002720 Ti\n0.749009 0.749700 0.496014 Ti\n0.113929 0.099281 0.246144 Ti\n0.105934 0.084883 0.750689 Ti\n0.120963 0.611598 0.248962 Ti\n0.612500 0.114081 0.248563 Ti\n0.601400 0.098264 0.750756 Ti\n0.619694 0.619712 0.248521 Ti\n0.375686 0.390192 0.249565 Ti\n0.365342 0.885580 0.245992 Ti\n0.866401 0.385540 0.250067 Ti\n0.855157 0.409518 0.751375 Ti\n0.864647 0.888053 0.247247 Ti\n0.855504 0.895524 0.750879 Ti\n0.114919 0.595130 0.750657 Mn\n0.608756 0.610570 0.751861 Mn\n0.360388 0.406076 0.750934 Mn\n0.361519 0.899016 0.750550 Mn\n0.122745 0.122165 0.492932 O\n0.124437 0.121273 0.991825 O\n0.119918 0.618984 0.487819 O\n0.121109 0.622235 0.992602 O\n0.623421 0.123745 0.497302 O\n0.624573 0.122522 0.996728 O\n0.621661 0.621236 0.491650 O\n0.626397 0.625401 0.997172 O\n0.132619 0.379818 0.009890 O\n0.127269 0.374240 0.502290 O\n0.135105 0.881486 0.014328 O\n0.128352 0.877472 0.505821 O\n0.633891 0.380420 0.012695 O\n0.630564 0.378720 0.509296 O\n0.638768 0.886818 0.016552 O\n0.627015 0.877373 0.504323 O\n0.370861 0.119913 0.490474 O\n0.373073 0.121420 0.995072 O\n0.369417 0.618282 0.486020 O\n0.372783 0.620221 0.994534 O\n0.872471 0.121112 0.494989 O\n0.875455 0.121489 0.998892 O\n0.871368 0.619674 0.490574 O\n0.875068 0.621620 0.992768 O\n0.379983 0.381100 0.011196 O\n0.376039 0.375614 0.499618 O\n0.382033 0.883331 0.014181 O\n0.376148 0.876486 0.502057 O\n0.881663 0.378282 0.008367 O\n0.877486 0.377898 0.506771 O\n0.890144 0.884651 0.018265 O\n0.878196 0.877679 0.503692 O\n0.083326 0.095651 0.133363 O\n0.080014 0.091838 0.643042 O\n0.066973 0.587385 0.129654 O\n0.070309 0.582632 0.626270 O\n0.561500 0.085312 0.129521 O\n0.565738 0.079728 0.633742 O\n0.560778 0.583518 0.127923 O\n0.561011 0.581869 0.623394 O\n0.441526 0.414815 0.367250 O\n0.448674 0.417363 0.876123 O\n0.434797 0.924579 0.367885 O\n0.442514 0.916589 0.874222 O\n0.934040 0.412373 0.369080 O\n0.937827 0.398274 0.858407 O\n0.938148 0.925291 0.369154 O\n0.936425 0.922420 0.870346 O\n0.313194 0.286648 0.130700 O\n0.323077 0.296170 0.624229 O\n0.313282 0.783824 0.128713 O\n0.320770 0.794247 0.626827 O\n0.817635 0.287209 0.132187 O\n0.829817 0.292221 0.644526 O\n0.822558 0.793211 0.131137 O\n0.819995 0.805479 0.632635 O\n0.184563 0.194139 0.364205 O\n0.189900 0.200285 0.857713 O\n0.182359 0.704497 0.368355 O\n0.192388 0.709202 0.874444 O\n0.678323 0.195538 0.371876 O\n0.686870 0.196790 0.868421 O\n0.680365 0.700760 0.369608 O\n0.695977 0.715061 0.879066 O\n0.457916 0.024322 0.241213 O\n0.437369 0.071417 0.751311 O\n0.474967 0.516350 0.241525 O\n0.429479 0.575651 0.751632 O\n0.959628 0.032912 0.240642 O\n0.943529 0.053656 0.751647 O\n0.986384 0.506149 0.247660 O\n0.929573 0.551614 0.750969 O\n0.233710 0.482010 0.250669 O\n0.178602 0.426487 0.750415 O\n0.204867 0.955804 0.241053 O\n0.174828 0.936769 0.750165 O\n0.738374 0.496601 0.248989 O\n0.696262 0.444116 0.751845 O\n0.726437 0.990211 0.249771 O\n0.690991 0.952870 0.750479 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr-Ti",
"density": 4.495118423487425,
"density_atomic": 0.07147712834042573,
"volume": 2014.630460728192,
"volume_molar": 8.425269592978351,
"formula_full": "Sr28 Ca4 Ti28 Mn4 O80",
"formula_reduced": "Sr7CaTi7MnO20",
"formula_anonymous": "ABC7D7E20",
"energy": -1172.49426159,
"energy_per_atom": -8.142321261041666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1110.86226159,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 39.9610046,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:27.846000Z",
"spacegroup": 1
},
{
"id": "mp-1099682",
"created_at": "2022-09-04T14:44:15.785570Z",
"structure_string": "Ba4 Sr28 Ti32 O80\n1.0\n-0.011455 0.011024 11.314798\n11.283031 -0.007520 -0.011503\n-5.644471 15.839322 -5.636832\nBa Sr Ti O\n4 28 32 80\ndirect\n0.308179 0.060962 0.122202 Ba\n0.307212 0.562850 0.122015 Ba\n0.808145 0.062830 0.121440 Ba\n0.058013 0.809144 0.121682 Ba\n0.304643 0.057613 0.612563 Sr\n0.305662 0.562558 0.615014 Sr\n0.804679 0.062521 0.614546 Sr\n0.805819 0.556411 0.113497 Sr\n0.805644 0.560898 0.614883 Sr\n0.191366 0.440922 0.385389 Sr\n0.191830 0.441634 0.886025 Sr\n0.189992 0.938123 0.382639 Sr\n0.189970 0.938298 0.884378 Sr\n0.690468 0.442402 0.384652 Sr\n0.689441 0.438190 0.883012 Sr\n0.689548 0.938766 0.382881 Sr\n0.689825 0.938936 0.884548 Sr\n0.054238 0.306392 0.114165 Sr\n0.055765 0.304718 0.613593 Sr\n0.056281 0.803711 0.616145 Sr\n0.555791 0.308354 0.114565 Sr\n0.556996 0.303087 0.614202 Sr\n0.556400 0.804155 0.116269 Sr\n0.555894 0.803189 0.614771 Sr\n0.438289 0.190533 0.384378 Sr\n0.441090 0.194729 0.884930 Sr\n0.440280 0.695216 0.384571 Sr\n0.440478 0.696901 0.884036 Sr\n0.941896 0.196375 0.384396 Sr\n0.939084 0.195602 0.882861 Sr\n0.942319 0.695236 0.387516 Sr\n0.941534 0.696650 0.885189 Sr\n0.996484 0.000083 0.997628 Ti\n0.997901 0.999477 0.499439 Ti\n0.995963 0.498013 0.997745 Ti\n0.998739 0.500614 0.500887 Ti\n0.496628 0.999901 0.998449 Ti\n0.498288 0.998866 0.499437 Ti\n0.498257 0.499920 0.998886 Ti\n0.498758 0.498759 0.500160 Ti\n0.247435 0.249367 0.998543 Ti\n0.248100 0.249931 0.499442 Ti\n0.248447 0.750256 0.998813 Ti\n0.248353 0.749914 0.500159 Ti\n0.746927 0.250207 0.998311 Ti\n0.749118 0.250699 0.499468 Ti\n0.745896 0.748040 0.997896 Ti\n0.749248 0.750963 0.500504 Ti\n0.118786 0.115845 0.252629 Ti\n0.114369 0.109579 0.749100 Ti\n0.119380 0.611707 0.251628 Ti\n0.113320 0.611112 0.749748 Ti\n0.624286 0.112062 0.252197 Ti\n0.617444 0.110154 0.748794 Ti\n0.620279 0.612238 0.251676 Ti\n0.612446 0.612910 0.749040 Ti\n0.369613 0.388043 0.252104 Ti\n0.365065 0.389325 0.749005 Ti\n0.373228 0.887959 0.253306 Ti\n0.366513 0.889394 0.749448 Ti\n0.869867 0.393494 0.251487 Ti\n0.861949 0.388992 0.749119 Ti\n0.869748 0.882534 0.251666 Ti\n0.866449 0.887299 0.749238 Ti\n0.118273 0.120662 0.491236 O\n0.118793 0.122712 0.992658 O\n0.120711 0.622843 0.495557 O\n0.119510 0.620889 0.993037 O\n0.619223 0.121987 0.491837 O\n0.618983 0.123839 0.994228 O\n0.618354 0.620648 0.490984 O\n0.619067 0.620477 0.992726 O\n0.121167 0.373771 0.001585 O\n0.126944 0.379045 0.507647 O\n0.122922 0.875803 0.000785 O\n0.126370 0.878289 0.506164 O\n0.623813 0.376974 0.003241 O\n0.626704 0.378096 0.505863 O\n0.621627 0.874596 0.003517 O\n0.627021 0.878384 0.506565 O\n0.368874 0.120785 0.492836 O\n0.369832 0.123140 0.992770 O\n0.370211 0.621204 0.494295 O\n0.371888 0.623084 0.993832 O\n0.869968 0.121753 0.493411 O\n0.869622 0.124274 0.992729 O\n0.870316 0.622326 0.495224 O\n0.867209 0.619731 0.991847 O\n0.375653 0.375660 0.002881 O\n0.377867 0.378588 0.509442 O\n0.374973 0.875859 0.002121 O\n0.376617 0.877145 0.506745 O\n0.871751 0.375842 0.000654 O\n0.877581 0.378608 0.507271 O\n0.871616 0.875958 0.000982 O\n0.878760 0.879580 0.510362 O\n0.062346 0.080559 0.130746 O\n0.065718 0.084593 0.630018 O\n0.054851 0.568078 0.128368 O\n0.062632 0.580277 0.629432 O\n0.562100 0.081870 0.131428 O\n0.561091 0.081012 0.628440 O\n0.567911 0.576582 0.130397 O\n0.564878 0.581205 0.628885 O\n0.428824 0.413621 0.371142 O\n0.431284 0.418938 0.868428 O\n0.433800 0.917945 0.373273 O\n0.432549 0.923630 0.870022 O\n0.933285 0.423821 0.372067 O\n0.932458 0.421329 0.868573 O\n0.929512 0.914136 0.371872 O\n0.930300 0.922562 0.869214 O\n0.312790 0.305593 0.129995 O\n0.310305 0.294035 0.630012 O\n0.316411 0.808727 0.130138 O\n0.310686 0.799433 0.629105 O\n0.813106 0.311104 0.128707 O\n0.811868 0.299196 0.628475 O\n0.809667 0.796492 0.130015 O\n0.808239 0.796509 0.629188 O\n0.184430 0.207783 0.372793 O\n0.182016 0.200554 0.867995 O\n0.182075 0.698664 0.372411 O\n0.183123 0.697283 0.869675 O\n0.688736 0.207229 0.370583 O\n0.677941 0.198628 0.868891 O\n0.690962 0.702967 0.371492 O\n0.679812 0.697919 0.868888 O\n0.499798 0.007215 0.258538 O\n0.471024 0.020625 0.747543 O\n0.490684 0.510587 0.257876 O\n0.472840 0.516808 0.747197 O\n0.997779 0.003003 0.257132 O\n0.972745 0.016281 0.747187 O\n0.974715 0.524856 0.253335 O\n0.972531 0.519003 0.748415 O\n0.232715 0.490381 0.252564 O\n0.223002 0.479229 0.748571 O\n0.249193 0.005316 0.257897 O\n0.222257 0.980349 0.749109 O\n0.723968 0.472775 0.251226 O\n0.722788 0.479598 0.748307 O\n0.741865 0.992936 0.251864 O\n0.722114 0.980643 0.748633 O\n",
"nsites": 144,
"nelements": 4,
"elements": [
"Ba",
"Sr",
"Ti",
"O"
],
"chemical_system": "Ba-O-Sr-Ti",
"density": 4.774139524695182,
"density_atomic": 0.0712043104614063,
"volume": 2022.349476694251,
"volume_molar": 8.457550843447999,
"formula_full": "Ba4 Sr28 Ti32 O80",
"formula_reduced": "BaSr7Ti8O20",
"formula_anonymous": "AB7C8D20",
"energy": -1172.42859139,
"energy_per_atom": -8.141865217986112,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1117.46859139,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.3342767,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:33.671000Z",
"spacegroup": 1
},
{
"id": "mp-1268192",
"created_at": "2022-09-04T14:39:33.918273Z",
"structure_string": "Sr4 Ca28 Mn32 O88\n1.0\n10.898916 -0.027446 -0.078239\n-0.036373 15.607852 -0.009095\n-0.076348 -0.006804 10.843256\nSr Ca Mn O\n4 28 32 88\ndirect\n0.004177 0.117136 0.499536 Sr\n0.498072 0.387576 0.999844 Sr\n0.239961 0.388159 0.260763 Sr\n0.230766 0.116349 0.242595 Sr\n0.001382 0.108660 0.001418 Ca\n0.018339 0.627161 0.494959 Ca\n0.018489 0.627262 0.995990 Ca\n0.537000 0.126524 0.485331 Ca\n0.541602 0.125917 0.982565 Ca\n0.522633 0.625500 0.498137 Ca\n0.522168 0.625138 0.998875 Ca\n0.495246 0.392349 0.502825 Ca\n0.492240 0.857178 0.001259 Ca\n0.493827 0.856923 0.501554 Ca\n0.966546 0.387634 0.999298 Ca\n0.962910 0.386352 0.498124 Ca\n0.971117 0.872303 0.009094 Ca\n0.971446 0.873049 0.508614 Ca\n0.231009 0.395315 0.756409 Ca\n0.223852 0.871413 0.252849 Ca\n0.223587 0.870927 0.751186 Ca\n0.742309 0.392811 0.253229 Ca\n0.737123 0.389110 0.749626 Ca\n0.742818 0.861041 0.251964 Ca\n0.741703 0.861737 0.750063 Ca\n0.226148 0.111211 0.743547 Ca\n0.268951 0.629553 0.257760 Ca\n0.269435 0.629286 0.758275 Ca\n0.778760 0.118956 0.250139 Ca\n0.782867 0.119261 0.754818 Ca\n0.771439 0.625862 0.254050 Ca\n0.771209 0.625042 0.756705 Ca\n0.991196 0.991636 0.253841 Mn\n0.992423 0.991237 0.755155 Mn\n0.002185 0.503815 0.247911 Mn\n0.000679 0.503021 0.747934 Mn\n0.509977 0.982961 0.232399 Mn\n0.509254 0.983642 0.734950 Mn\n0.499914 0.506721 0.252376 Mn\n0.496894 0.505845 0.750596 Mn\n0.241826 0.994418 0.007855 Mn\n0.244312 0.994438 0.512801 Mn\n0.249604 0.506919 0.003795 Mn\n0.249140 0.506788 0.505820 Mn\n0.745183 0.996921 0.995366 Mn\n0.743003 0.998127 0.496325 Mn\n0.750335 0.504814 0.001603 Mn\n0.748238 0.504979 0.502770 Mn\n0.261632 0.240239 0.948879 Mn\n0.268089 0.240145 0.470596 Mn\n0.250516 0.752113 0.004710 Mn\n0.250949 0.752017 0.505247 Mn\n0.755979 0.249681 0.004958 Mn\n0.749287 0.251048 0.506306 Mn\n0.751033 0.747304 0.000844 Mn\n0.751237 0.746983 0.501528 Mn\n0.985517 0.255466 0.259169 Mn\n0.992294 0.255344 0.759790 Mn\n0.002134 0.748585 0.251351 Mn\n0.001783 0.748238 0.750928 Mn\n0.525566 0.257820 0.258764 Mn\n0.522167 0.255711 0.753103 Mn\n0.500221 0.746909 0.253719 Mn\n0.500261 0.746358 0.753801 Mn\n0.108331 0.776372 0.106028 O\n0.107955 0.776029 0.605594 O\n0.583728 0.251330 0.097096 O\n0.580242 0.258257 0.590877 O\n0.610921 0.765581 0.112279 O\n0.610832 0.764742 0.612393 O\n0.401913 0.207470 0.354997 O\n0.406367 0.199005 0.851010 O\n0.398014 0.729295 0.399587 O\n0.398124 0.729188 0.899769 O\n0.895307 0.242471 0.415470 O\n0.911726 0.237598 0.923558 O\n0.893137 0.728535 0.392728 O\n0.893297 0.728351 0.892579 O\n0.143006 0.242583 0.343048 O\n0.166728 0.249202 0.796597 O\n0.148476 0.735176 0.354638 O\n0.147754 0.734302 0.854657 O\n0.654468 0.216987 0.353288 O\n0.657556 0.221707 0.849785 O\n0.644847 0.726059 0.358204 O\n0.644307 0.725626 0.858184 O\n0.357891 0.774482 0.149057 O\n0.357994 0.773615 0.649492 O\n0.843355 0.275984 0.154907 O\n0.848019 0.274925 0.653303 O\n0.860239 0.767891 0.141458 O\n0.860598 0.768647 0.641318 O\n0.360465 0.488911 0.142393 O\n0.354289 0.488381 0.647091 O\n0.352537 0.992230 0.158791 O\n0.349487 0.992477 0.668972 O\n0.860349 0.483426 0.140203 O\n0.857524 0.481580 0.641801 O\n0.844422 0.977465 0.145268 O\n0.845973 0.979049 0.646994 O\n0.140536 0.009869 0.368493 O\n0.139676 0.011324 0.865189 O\n0.145947 0.520188 0.356364 O\n0.146600 0.519131 0.853967 O\n0.625494 0.030303 0.342896 O\n0.630480 0.028755 0.842332 O\n0.642964 0.522765 0.358959 O\n0.641668 0.518591 0.858014 O\n0.394359 0.516801 0.396967 O\n0.392740 0.520122 0.894343 O\n0.880492 0.014997 0.389650 O\n0.885932 0.014644 0.893927 O\n0.892586 0.517107 0.393393 O\n0.893902 0.518554 0.893121 O\n0.106898 0.479975 0.104388 O\n0.106016 0.476516 0.605043 O\n0.096992 0.982047 0.117519 O\n0.098432 0.979871 0.620096 O\n0.615092 0.489346 0.116520 O\n0.608292 0.487733 0.611674 O\n0.588173 0.991010 0.077637 O\n0.584994 0.991363 0.578657 O\n0.005810 0.379183 0.281512 O\n0.008492 0.378654 0.785877 O\n-0.000009 0.870332 0.291959 O\n0.000384 0.870571 0.793147 O\n0.500653 0.378912 0.277874 O\n0.495015 0.377414 0.769304 O\n0.517996 0.869517 0.291282 O\n0.518554 0.869169 0.790806 O\n0.486302 0.627817 0.213000 O\n0.486892 0.627108 0.711866 O\n0.994686 0.132429 0.216286 O\n0.000014 0.130353 0.727996 O\n0.994578 0.625124 0.212469 O\n0.993685 0.624423 0.711031 O\n0.237598 0.128690 0.016632 O\n0.254813 0.125425 0.531760 O\n0.236481 0.632344 0.040389 O\n0.236485 0.632002 0.540561 O\n0.750757 0.123801 0.036146 O\n0.746394 0.125595 0.541568 O\n0.744630 0.625726 0.037634 O\n0.744733 0.625140 0.540685 O\n0.282026 0.356033 0.497348 O\n0.267268 0.355754 0.985833 O\n0.281662 0.881172 0.464440 O\n0.279579 0.880805 0.961623 O\n0.740649 0.376815 0.468746 O\n0.746456 0.374981 0.966796 O\n0.748145 0.872745 0.466242 O\n0.749328 0.872803 0.963783 O\n",
"nsites": 152,
"nelements": 4,
"elements": [
"Sr",
"Ca",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr",
"density": 4.1761608367359715,
"density_atomic": 0.08241041510481865,
"volume": 1844.4270643057632,
"volume_molar": 7.307499607107157,
"formula_full": "Sr4 Ca28 Mn32 O88",
"formula_reduced": "SrCa7Mn8O22",
"formula_anonymous": "AB7C8D22",
"energy": -1172.40576886,
"energy_per_atom": -7.713195847763158,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1058.57376886,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 111.9999988,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:38.461000Z",
"spacegroup": 1
},
{
"id": "mp-1100247",
"created_at": "2022-09-04T14:40:08.751837Z",
"structure_string": "K20 Na12 Ta20 Nb12 O80\n1.0\n-0.005441 -0.018900 11.459687\n11.456509 -0.027884 -0.005735\n-5.763755 15.877305 -5.752392\nK Na Ta Nb O\n20 12 20 12 80\ndirect\n0.306568 0.056842 0.120218 K\n0.310394 0.557882 0.120581 K\n0.809209 0.059082 0.122360 K\n0.807724 0.559160 0.121061 K\n0.815230 0.572949 0.627631 K\n0.189537 0.941949 0.380047 K\n0.186405 0.925563 0.874727 K\n0.692046 0.443291 0.381924 K\n0.682239 0.422750 0.877704 K\n0.687337 0.938106 0.378761 K\n0.689103 0.924492 0.880797 K\n0.061276 0.310739 0.121954 K\n0.059035 0.810724 0.120872 K\n0.559398 0.313639 0.122373 K\n0.558117 0.809398 0.122511 K\n0.439524 0.187149 0.381342 K\n0.442669 0.689181 0.381277 K\n0.442253 0.705051 0.889753 K\n0.940218 0.690358 0.382006 K\n0.934781 0.693030 0.873017 K\n0.298854 0.076181 0.606672 Na\n0.301338 0.567342 0.601257 Na\n0.802338 0.066763 0.602268 Na\n0.195780 0.433463 0.383270 Na\n0.194660 0.427351 0.892261 Na\n0.049072 0.283819 0.606040 Na\n0.058113 0.798687 0.612738 Na\n0.552843 0.291859 0.609232 Na\n0.552048 0.787592 0.608420 Na\n0.441189 0.209621 0.895186 Na\n0.942023 0.193467 0.381707 Na\n0.946026 0.209475 0.898048 Na\n0.996986 0.998750 0.998658 Ta\n0.001278 0.000410 0.501689 Ta\n0.997429 0.497402 0.997624 Ta\n0.005542 0.503288 0.505919 Ta\n0.498902 0.000734 0.000920 Ta\n0.502153 0.001882 0.504222 Ta\n0.496635 0.499211 0.998089 Ta\n0.502651 0.499734 0.502725 Ta\n0.247124 0.246402 0.998307 Ta\n0.251570 0.254688 0.503635 Ta\n0.246254 0.746092 0.997554 Ta\n0.253799 0.752464 0.502870 Ta\n0.747849 0.246927 0.000270 Ta\n0.753894 0.251704 0.502312 Ta\n0.748722 0.746465 0.000050 Ta\n0.753571 0.754580 0.505249 Ta\n0.120188 0.118007 0.252430 Ta\n0.131113 0.616183 0.251032 Ta\n0.623954 0.112193 0.251925 Ta\n0.879527 0.388944 0.254100 Ta\n0.087504 0.088567 0.747015 Nb\n0.145762 0.562806 0.748872 Nb\n0.586055 0.075470 0.747540 Nb\n0.622729 0.618162 0.251671 Nb\n0.588763 0.577790 0.745708 Nb\n0.379230 0.379492 0.251523 Nb\n0.351237 0.427046 0.747271 Nb\n0.366680 0.877923 0.250397 Nb\n0.376344 0.928245 0.746798 Nb\n0.864096 0.388625 0.747957 Nb\n0.875935 0.877754 0.251282 Nb\n0.870757 0.933574 0.748911 Nb\n0.125822 0.128747 0.502922 O\n0.117133 0.120496 0.991516 O\n0.129870 0.628224 0.503733 O\n0.118309 0.617075 0.989701 O\n0.627773 0.126838 0.504163 O\n0.619713 0.122302 0.995716 O\n0.627790 0.628893 0.505703 O\n0.620737 0.620232 0.995617 O\n0.122026 0.372080 0.997476 O\n0.130765 0.381253 0.509235 O\n0.118800 0.871411 0.993965 O\n0.136196 0.883921 0.517407 O\n0.618718 0.368198 0.995084 O\n0.632603 0.378565 0.512461 O\n0.622975 0.874810 0.000122 O\n0.632510 0.884730 0.515402 O\n0.375889 0.129375 0.504632 O\n0.369805 0.119606 0.988814 O\n0.374560 0.624387 0.500438 O\n0.367435 0.618745 0.993243 O\n0.874837 0.123571 0.494934 O\n0.869786 0.121992 0.994294 O\n0.882527 0.629208 0.506717 O\n0.870686 0.617615 0.992554 O\n0.368290 0.369559 0.992100 O\n0.379001 0.380870 0.510283 O\n0.372531 0.876431 0.998844 O\n0.381539 0.881030 0.511960 O\n0.871921 0.369882 0.998724 O\n0.883805 0.378517 0.509332 O\n0.872377 0.870997 0.995933 O\n0.881340 0.882238 0.512117 O\n0.059472 0.067521 0.124366 O\n0.056767 0.088735 0.633965 O\n0.063457 0.567802 0.126131 O\n0.084387 0.579827 0.636717 O\n0.559427 0.068982 0.124983 O\n0.560991 0.089220 0.638328 O\n0.558025 0.562558 0.120784 O\n0.564425 0.577618 0.633030 O\n0.440005 0.429830 0.380434 O\n0.430489 0.435007 0.863970 O\n0.438393 0.934293 0.381664 O\n0.438272 0.926246 0.860645 O\n0.943142 0.430709 0.377711 O\n0.933664 0.413904 0.868840 O\n0.943902 0.928330 0.380872 O\n0.926483 0.935579 0.864580 O\n0.309502 0.302663 0.120049 O\n0.315018 0.309439 0.633030 O\n0.305007 0.805250 0.120615 O\n0.337724 0.801878 0.637749 O\n0.812496 0.307432 0.126386 O\n0.828772 0.290013 0.628925 O\n0.811500 0.804844 0.121432 O\n0.824828 0.813589 0.635984 O\n0.186653 0.201192 0.377860 O\n0.174880 0.188155 0.863312 O\n0.187906 0.697660 0.377833 O\n0.193093 0.685176 0.862452 O\n0.685949 0.197179 0.375860 O\n0.675765 0.176193 0.864584 O\n0.691094 0.698058 0.382236 O\n0.673348 0.675427 0.864213 O\n0.495134 0.008881 0.250654 O\n0.412334 0.101679 0.748829 O\n0.501294 0.498503 0.251663 O\n0.414587 0.584410 0.737258 O\n0.993770 0.017062 0.254619 O\n0.914702 0.103394 0.749113 O\n0.000091 0.505701 0.252955 O\n0.979734 0.511577 0.749221 O\n0.250984 0.506291 0.253205 O\n0.176075 0.390310 0.747939 O\n0.248306 0.013716 0.251717 O\n0.202016 0.957385 0.736923 O\n0.751053 0.493537 0.252653 O\n0.702077 0.442875 0.737619 O\n0.752769 0.011128 0.252793 O\n0.682589 0.932975 0.735620 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"K",
"Na",
"Ta",
"Nb",
"O"
],
"chemical_system": "K-Na-Nb-O-Ta",
"density": 5.641711372101421,
"density_atomic": 0.06918385639836841,
"volume": 2081.4104257333074,
"volume_molar": 8.704546224373267,
"formula_full": "K20 Na12 Ta20 Nb12 O80",
"formula_reduced": "K5Na3Ta5Nb3O20",
"formula_anonymous": "A3B3C5D5E20",
"energy": -1171.8434806,
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"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -1116.8834806,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 8.3491055,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:46.821000Z",
"spacegroup": 1
},
{
"id": "mp-667448",
"created_at": "2022-09-04T14:45:57.919718Z",
"structure_string": "Si48 O96\n1.0\n-10.027903 10.027903 6.809103\n10.027903 -10.027903 6.809103\n10.027903 10.027903 -6.809103\nSi O\n48 96\ndirect\n0.021406 0.950581 0.682900 Si\n0.680690 0.674076 0.383050 Si\n0.070520 0.080055 0.155064 Si\n0.433449 0.585777 0.300835 Si\n0.043030 0.976337 0.311029 Si\n0.035136 0.588887 0.323689 Si\n0.284943 0.132615 0.699165 Si\n0.089346 0.703075 0.756258 Si\n0.416111 0.971962 0.676436 Si\n0.869674 0.719356 0.303040 Si\n0.665308 0.732001 0.688971 Si\n0.673298 0.075217 0.763825 Si\n0.057014 0.589535 0.904355 Si\n0.035198 0.128853 0.471006 Si\n0.291027 0.297640 0.616950 Si\n0.260325 0.583889 0.555850 Si\n0.295525 0.739675 0.323564 Si\n0.288553 0.964864 0.553751 Si\n0.924783 0.688608 0.598081 Si\n0.084544 0.929480 0.009535 Si\n0.661494 0.978594 0.929175 Si\n0.414223 0.715057 0.847672 Si\n0.657848 0.564192 0.528994 Si\n0.924991 0.915456 0.844936 Si\n0.416316 0.566634 0.696960 Si\n0.433366 0.130326 0.849682 Si\n0.435808 0.964802 0.093656 Si\n0.410465 0.314821 0.467479 Si\n0.280644 0.583684 0.150318 Si\n0.919945 0.075009 0.990465 Si\n0.023663 0.334692 0.066693 Si\n0.267999 0.956970 0.933307 Si\n0.265198 0.711447 0.676311 Si\n0.325924 0.708973 0.006614 Si\n0.871147 0.342152 0.906344 Si\n0.267681 0.338506 0.317100 Si\n0.028038 0.704475 0.444150 Si\n0.847341 0.942986 0.532521 Si\n0.666912 0.910654 0.613729 Si\n0.296925 0.053183 0.386271 Si\n0.685179 0.152659 0.095645 Si\n0.702360 0.319310 0.993386 Si\n0.090527 0.326702 0.401919 Si\n0.311392 0.909473 0.236175 Si\n0.867385 0.566551 0.152328 Si\n0.411113 0.734802 0.446249 Si\n0.946817 0.333088 0.243742 Si\n0.049419 0.732319 0.070825 Si\n0.342911 0.300197 0.537146 O\n0.176817 0.689717 0.344115 O\n0.030298 0.214709 0.432294 O\n0.637308 0.574949 0.427805 O\n0.955048 0.563087 0.221717 O\n0.570385 0.089390 0.123160 O\n0.964891 0.060507 0.083922 O\n0.785844 0.799295 0.778622 O\n0.955668 0.652381 0.511916 O\n0.162075 0.058114 0.714345 O\n0.787837 0.396009 0.390767 O\n0.020674 0.007222 0.221378 O\n0.119032 0.035109 0.095616 O\n0.005242 0.397070 0.609233 O\n0.152082 0.688048 0.690076 O\n0.162383 0.998611 0.339539 O\n0.353801 0.071668 0.909591 O\n0.175287 0.802075 0.156695 O\n0.147145 0.209504 0.572195 O\n0.763051 0.805765 0.462854 O\n0.552270 0.837925 0.896039 O\n0.167298 0.823183 0.512899 O\n0.324745 0.251047 0.686998 O\n0.355704 0.333194 0.382710 O\n0.162077 0.444210 0.090409 O\n0.556249 0.044332 0.696714 O\n0.659073 0.822844 0.660461 O\n0.349684 0.429969 0.673962 O\n0.712061 0.024464 0.697687 O\n0.341370 0.733331 0.778283 O\n0.041438 0.609746 0.807109 O\n0.362253 0.675255 0.926301 O\n0.966230 0.447224 0.876840 O\n0.345602 0.832702 0.655885 O\n0.251535 0.639952 0.224085 O\n0.324278 0.650316 0.080285 O\n0.343769 0.447730 0.285655 O\n0.666806 0.049516 0.022509 O\n0.001389 0.340927 0.163772 O\n0.140465 0.443751 0.488084 O\n0.310283 0.654398 0.487101 O\n0.389718 0.599942 0.207716 O\n0.570031 0.243993 0.919715 O\n0.765670 0.958562 0.568307 O\n0.910610 0.033770 0.480995 O\n0.645380 0.018593 0.843305 O\n0.537993 0.847918 0.535965 O\n0.392227 0.182003 0.792284 O\n0.756007 0.675722 0.326038 O\n0.266669 0.044952 0.608039 O\n0.941886 0.656231 0.103961 O\n0.780161 0.001076 0.958446 O\n0.436913 0.658630 0.391961 O\n0.950484 0.972993 0.617290 O\n0.197925 0.354620 0.373213 O\n0.603991 0.994758 0.391828 O\n0.939493 0.023415 0.904384 O\n0.802637 0.234330 0.192891 O\n0.055772 0.059420 0.400975 O\n0.564049 0.637747 0.313002 O\n0.748953 0.435951 0.073699 O\n0.992778 0.214156 0.013451 O\n0.178285 0.219839 0.220915 O\n0.975536 0.673224 0.687597 O\n0.311952 0.002028 0.464035 O\n0.552776 0.429615 0.519005 O\n0.347619 0.859535 0.303286 O\n0.194235 0.657089 0.957286 O\n0.997972 0.462007 0.309924 O\n0.555790 0.646199 0.717867 O\n0.027007 0.644296 0.977491 O\n0.658445 0.654798 0.599025 O\n0.415867 0.027449 0.775915 O\n0.998924 0.957371 0.779085 O\n0.940580 0.341555 0.996353 O\n0.782415 0.598003 0.567706 O\n0.790496 0.362692 0.937641 O\n0.981407 0.824713 0.626787 O\n0.817997 0.610282 0.210224 O\n0.200705 0.979326 0.986549 O\n0.976585 0.880968 0.916078 O\n0.042629 0.821715 0.041554 O\n0.326776 0.014373 0.302313 O\n0.928332 0.837923 0.282133 O\n0.360048 0.584133 0.611583 O\n0.985627 0.287939 0.312403 O\n0.602930 0.212163 0.608172 O\n0.699803 0.236949 0.042714 O\n0.400058 0.607773 0.789776 O\n0.425051 0.852855 0.062359 O\n0.177156 0.837617 0.836228 O\n0.972551 0.748465 0.388417 O\n0.401997 0.969702 0.184412 O\n0.785291 0.217585 0.815588 O\n0.390254 0.197363 0.431693 O\n0.345202 0.944228 0.003647 O\n",
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"elements": [
"Si",
"O"
],
"chemical_system": "O-Si",
"density": 1.748562647913141,
"density_atomic": 0.05257658188769893,
"volume": 2738.861957735806,
"volume_molar": 11.454036272009857,
"formula_full": "Si48 O96",
"formula_reduced": "SiO2",
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"updated_at": "2021-11-28T01:37:11.238000Z",
"spacegroup": 82
},
{
"id": "mp-1099792",
"created_at": "2022-09-04T14:42:52.987164Z",
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"nelements": 4,
"elements": [
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"density": 4.944091955068979,
"density_atomic": 0.06901874990663501,
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"formula_full": "Ba12 Sr20 Ti32 O80",
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"updated_at": "2021-11-28T01:35:59.881000Z",
"spacegroup": 1
},
{
"id": "mp-1212505",
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"elements": [
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"formula_full": "K12 Sr6 Ge48 O108",
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"total_magnetization": 4.27e-05,
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"updated_at": "2021-11-28T01:35:37.636000Z",
"spacegroup": 165
}
]
}