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{
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{
"id": "mp-1076885",
"created_at": "2022-09-04T14:48:17.728450Z",
"structure_string": "La28 Sm4 Ti12 V20 O80\n1.0\n0.007023 -0.001857 11.015152\n11.281513 0.007122 0.007346\n-5.633672 16.112417 -5.513023\nLa Sm Ti V O\n28 4 12 20 80\ndirect\n0.309013 0.058148 0.127323 La\n0.313284 0.063776 0.624940 La\n0.313744 0.559161 0.629135 La\n0.818038 0.065006 0.625078 La\n0.812816 0.559809 0.129324 La\n0.817659 0.559623 0.629278 La\n0.190158 0.436499 0.374390 La\n0.185267 0.440877 0.871481 La\n0.180908 0.942013 0.371200 La\n0.187293 0.938520 0.870676 La\n0.693921 0.439022 0.376842 La\n0.692142 0.940487 0.374605 La\n0.684342 0.940372 0.870024 La\n0.067923 0.318859 0.127910 La\n0.059351 0.313542 0.624595 La\n0.067493 0.819997 0.630163 La\n0.555289 0.321406 0.128149 La\n0.562852 0.318125 0.630285 La\n0.567588 0.818041 0.128213 La\n0.566529 0.821085 0.628517 La\n0.436705 0.186762 0.376374 La\n0.431102 0.180418 0.872059 La\n0.436400 0.679438 0.369972 La\n0.439050 0.681988 0.871438 La\n0.931519 0.176653 0.373304 La\n0.936004 0.177759 0.870345 La\n0.938122 0.684509 0.372067 La\n0.933306 0.678547 0.869215 La\n0.311473 0.562117 0.126179 Sm\n0.815119 0.061372 0.123342 Sm\n0.689881 0.437436 0.873701 Sm\n0.060812 0.815044 0.124765 Sm\n0.999461 0.999153 0.998457 Ti\n0.001877 0.500424 0.001565 Ti\n0.002682 0.498278 0.501236 Ti\n0.502669 0.002084 0.000360 Ti\n0.499268 0.000737 0.497925 Ti\n0.502738 0.500029 0.001274 Ti\n0.503207 0.501587 0.503580 Ti\n0.251239 0.748838 0.999780 Ti\n0.250860 0.751160 0.500355 Ti\n0.751485 0.250515 0.000784 Ti\n0.752598 0.748915 0.999826 Ti\n0.752419 0.751523 0.501226 Ti\n0.001700 0.996077 0.498255 V\n0.251340 0.251085 0.001282 V\n0.252000 0.250557 0.499130 V\n0.748687 0.251184 0.499527 V\n0.111537 0.137233 0.246769 V\n0.118144 0.138386 0.750648 V\n0.121877 0.641206 0.249102 V\n0.119086 0.641885 0.750804 V\n0.615072 0.136754 0.246974 V\n0.620845 0.143791 0.751474 V\n0.621068 0.640214 0.249746 V\n0.619075 0.643921 0.751153 V\n0.371476 0.364405 0.251809 V\n0.373575 0.362481 0.753384 V\n0.362354 0.857526 0.248725 V\n0.370764 0.858189 0.750132 V\n0.870746 0.358758 0.249300 V\n0.865137 0.359257 0.753378 V\n0.863551 0.858920 0.245813 V\n0.866932 0.856377 0.750156 V\n0.107289 0.108955 0.464426 O\n0.110093 0.105124 0.973549 O\n0.117313 0.611624 0.477688 O\n0.115029 0.612333 0.977367 O\n0.609026 0.108596 0.476360 O\n0.615288 0.112627 0.975888 O\n0.615634 0.613138 0.477524 O\n0.619209 0.610775 0.977629 O\n0.141148 0.399246 0.032303 O\n0.135868 0.392491 0.523739 O\n0.135282 0.884393 0.025447 O\n0.143913 0.882624 0.524911 O\n0.637565 0.386076 0.024759 O\n0.636471 0.395725 0.526628 O\n0.642949 0.889306 0.026647 O\n0.637880 0.887045 0.521591 O\n0.364375 0.104459 0.475922 O\n0.368143 0.108281 0.975273 O\n0.365976 0.615974 0.475240 O\n0.367910 0.616281 0.977954 O\n0.856884 0.105096 0.467474 O\n0.863507 0.113184 0.977760 O\n0.865697 0.616336 0.478186 O\n0.862830 0.612097 0.974035 O\n0.391554 0.399160 0.030441 O\n0.391844 0.394406 0.525127 O\n0.388357 0.887111 0.024254 O\n0.389336 0.882358 0.522716 O\n0.888548 0.387227 0.024802 O\n0.889118 0.392948 0.522988 O\n0.889960 0.887349 0.027387 O\n0.886036 0.880136 0.524120 O\n0.053474 0.098830 0.118324 O\n0.065270 0.105248 0.624250 O\n0.055307 0.604545 0.120055 O\n0.056853 0.601099 0.620873 O\n0.568115 0.097934 0.119472 O\n0.556568 0.094582 0.620549 O\n0.564327 0.600776 0.120771 O\n0.557320 0.602896 0.621874 O\n0.439654 0.405440 0.380510 O\n0.445424 0.404549 0.882068 O\n0.436447 0.897155 0.378284 O\n0.444447 0.901574 0.880532 O\n0.935093 0.403958 0.379506 O\n0.937115 0.402035 0.882526 O\n0.940928 0.890989 0.371565 O\n0.931341 0.901419 0.880262 O\n0.316718 0.264938 0.126694 O\n0.321808 0.272768 0.626448 O\n0.307171 0.768470 0.119263 O\n0.310960 0.770116 0.620314 O\n0.810233 0.269722 0.119944 O\n0.820502 0.274429 0.626379 O\n0.815575 0.769320 0.118724 O\n0.800924 0.771628 0.620318 O\n0.205341 0.226776 0.371907 O\n0.196113 0.235472 0.875918 O\n0.184164 0.726529 0.379337 O\n0.187682 0.724960 0.881082 O\n0.684681 0.230611 0.372788 O\n0.691620 0.231009 0.881615 O\n0.683791 0.723812 0.379660 O\n0.685509 0.729530 0.881285 O\n0.452787 0.032949 0.250051 O\n0.460194 0.032365 0.750990 O\n0.455070 0.527719 0.241035 O\n0.461225 0.530125 0.751306 O\n0.947097 0.030010 0.241976 O\n0.961482 0.025924 0.749696 O\n0.960597 0.529485 0.248571 O\n0.963160 0.525550 0.752684 O\n0.211044 0.470357 0.250653 O\n0.209188 0.467232 0.748789 O\n0.196812 0.962721 0.240432 O\n0.214701 0.974367 0.752923 O\n0.708283 0.466210 0.248920 O\n0.711371 0.475985 0.757768 O\n0.705438 0.970669 0.250044 O\n0.712473 0.974868 0.752112 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"La",
"Sm",
"Ti",
"V",
"O"
],
"chemical_system": "La-O-Sm-Ti-V",
"density": 6.106221168265939,
"density_atomic": 0.071907364951809,
"volume": 2002.5765107163388,
"volume_molar": 8.374859465419057,
"formula_full": "La28 Sm4 Ti12 V20 O80",
"formula_reduced": "La7SmTi3V5O20",
"formula_anonymous": "AB3C5D7E20",
"energy": -1273.21683773,
"energy_per_atom": -8.841783595347222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1184.25683773,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 58.4613125,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:36.143000Z",
"spacegroup": 1
},
{
"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-1076207",
"created_at": "2022-09-04T14:39:08.164046Z",
"structure_string": "Ca28 Mg4 Ti4 Mn28 O80\n1.0\n-0.024648 -0.057951 10.914664\n11.155274 0.014015 -0.024895\n-5.545438 15.023059 -5.524998\nCa Mg Ti Mn O\n28 4 4 28 80\ndirect\n0.306147 0.064840 0.605844 Ca\n0.309064 0.565163 0.608139 Ca\n0.807719 0.062112 0.605119 Ca\n0.802092 0.560472 0.109675 Ca\n0.806839 0.564761 0.608838 Ca\n0.195724 0.432206 0.390050 Ca\n0.203321 0.435512 0.895736 Ca\n0.194116 0.936386 0.388177 Ca\n0.190147 0.941622 0.893163 Ca\n0.694501 0.433201 0.391602 Ca\n0.686422 0.430357 0.889637 Ca\n0.690172 0.934116 0.389568 Ca\n0.692378 0.940768 0.889796 Ca\n0.055799 0.293584 0.111726 Ca\n0.051503 0.290181 0.605968 Ca\n0.056623 0.795144 0.608921 Ca\n0.555535 0.299666 0.111200 Ca\n0.557147 0.293511 0.606823 Ca\n0.547554 0.781109 0.112952 Ca\n0.557077 0.792473 0.607573 Ca\n0.441167 0.203292 0.386618 Ca\n0.444733 0.210019 0.892410 Ca\n0.444718 0.707067 0.388060 Ca\n0.432759 0.701195 0.885701 Ca\n0.939128 0.203442 0.386997 Ca\n0.945487 0.199034 0.890769 Ca\n0.953138 0.707395 0.391306 Ca\n0.947513 0.704925 0.890087 Ca\n0.282819 0.084886 0.123819 Mg\n0.276293 0.584585 0.119754 Mg\n0.778031 0.089553 0.121826 Mg\n0.032118 0.785308 0.124084 Mg\n0.013699 0.996718 0.008357 Ti\n0.005165 0.500107 0.996644 Ti\n0.504497 0.002138 0.002389 Ti\n0.758273 0.757765 0.003478 Ti\n0.004825 0.996194 0.496381 Mn\n0.008260 0.500157 0.499793 Mn\n0.503799 0.997714 0.497483 Mn\n0.505082 0.499581 0.000676 Mn\n0.507572 0.499186 0.498839 Mn\n0.260489 0.251692 0.005657 Mn\n0.254353 0.250927 0.498637 Mn\n0.261653 0.751964 0.001975 Mn\n0.259285 0.750173 0.500514 Mn\n0.758621 0.245086 0.000934 Mn\n0.755526 0.248486 0.498262 Mn\n0.755471 0.746685 0.497796 Mn\n0.091886 0.088134 0.245207 Mn\n0.107541 0.101393 0.750921 Mn\n0.108412 0.599912 0.250256 Mn\n0.105793 0.590367 0.750352 Mn\n0.594637 0.088931 0.245781 Mn\n0.610446 0.099738 0.748963 Mn\n0.598140 0.595505 0.247179 Mn\n0.615597 0.592927 0.752164 Mn\n0.355394 0.407104 0.246233 Mn\n0.355783 0.401155 0.748237 Mn\n0.339561 0.900747 0.240866 Mn\n0.364167 0.911224 0.751262 Mn\n0.858773 0.406105 0.251331 Mn\n0.858405 0.399392 0.750472 Mn\n0.850667 0.907378 0.245808 Mn\n0.864203 0.905001 0.750619 Mn\n0.122531 0.121305 0.488752 O\n0.117262 0.129577 0.984664 O\n0.124791 0.618334 0.482832 O\n0.121997 0.625122 0.980498 O\n0.619620 0.117678 0.483315 O\n0.619912 0.123308 0.979580 O\n0.623410 0.617231 0.483434 O\n0.624207 0.636146 0.988019 O\n0.164794 0.400022 0.034185 O\n0.140383 0.383351 0.518224 O\n0.179002 0.911737 0.026224 O\n0.139998 0.881322 0.517427 O\n0.643341 0.377484 0.009591 O\n0.639829 0.381019 0.516931 O\n0.678379 0.907934 0.028456 O\n0.636592 0.879066 0.512822 O\n0.371958 0.117632 0.487763 O\n0.371549 0.108784 0.981721 O\n0.373707 0.615378 0.481459 O\n0.368157 0.614804 0.979793 O\n0.869658 0.111458 0.480817 O\n0.873604 0.101772 0.989339 O\n0.872173 0.613330 0.478930 O\n0.868161 0.598617 0.979802 O\n0.392867 0.370947 0.011733 O\n0.387674 0.383867 0.513567 O\n0.412502 0.872791 0.016589 O\n0.389988 0.885560 0.517534 O\n0.898343 0.376528 0.017173 O\n0.888329 0.383682 0.514630 O\n0.933385 0.860875 0.026255 O\n0.884154 0.878052 0.507263 O\n0.101047 0.106669 0.133149 O\n0.073728 0.092174 0.632122 O\n0.090148 0.612772 0.129860 O\n0.081520 0.599749 0.629438 O\n0.594318 0.105530 0.128698 O\n0.581267 0.094740 0.631866 O\n0.593173 0.587443 0.133095 O\n0.582030 0.597899 0.629150 O\n0.452213 0.401480 0.368465 O\n0.447248 0.406390 0.866016 O\n0.438957 0.906173 0.367854 O\n0.465786 0.900561 0.873955 O\n0.954175 0.399655 0.370575 O\n0.969175 0.396673 0.875546 O\n0.955736 0.904715 0.368332 O\n0.960918 0.904095 0.876004 O\n0.340068 0.264170 0.130433 O\n0.329613 0.287851 0.632173 O\n0.338175 0.761734 0.127531 O\n0.336580 0.781768 0.630510 O\n0.825717 0.272622 0.129377 O\n0.832456 0.277335 0.627217 O\n0.848710 0.770524 0.130694 O\n0.835948 0.782994 0.627706 O\n0.194119 0.211462 0.369179 O\n0.197077 0.214698 0.869895 O\n0.200137 0.721209 0.371245 O\n0.203304 0.726547 0.871683 O\n0.694960 0.216437 0.368508 O\n0.707945 0.210210 0.867906 O\n0.679166 0.711167 0.364998 O\n0.714829 0.728267 0.876656 O\n0.400097 0.074975 0.238664 O\n0.428639 0.087600 0.750908 O\n0.406826 0.581659 0.236525 O\n0.423923 0.565595 0.749843 O\n0.897440 0.082371 0.237429 O\n0.925673 0.081460 0.749794 O\n0.921596 0.575890 0.249065 O\n0.917037 0.575260 0.750462 O\n0.169014 0.427801 0.249615 O\n0.174651 0.415468 0.750635 O\n0.147432 0.908901 0.239678 O\n0.176735 0.939649 0.751857 O\n0.669274 0.437034 0.251227 O\n0.669099 0.415433 0.752119 O\n0.662281 0.916498 0.248123 O\n0.676024 0.936515 0.749495 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Ca",
"Mg",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mg-Mn-O-Ti",
"density": 3.8450120356208535,
"density_atomic": 0.07884320072966014,
"volume": 1826.409870062878,
"volume_molar": 7.63812314095275,
"formula_full": "Ca28 Mg4 Ti4 Mn28 O80",
"formula_reduced": "Ca7MgTiMn7O20",
"formula_anonymous": "ABC7D7E20",
"energy": -1130.30321861,
"energy_per_atom": -7.849327907013889,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1028.63921861,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 115.5892299,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:37.471000Z",
"spacegroup": 1
},
{
"id": "mp-1198760",
"created_at": "2022-09-04T14:40:24.834892Z",
"structure_string": "Na40 Sn104\n1.0\n9.166974 -0.000000 0.000000\n-4.583487 9.857974 -0.000000\n0.000000 -0.000000 50.916933\nNa Sn\n40 104\ndirect\n0.416092 0.832184 0.250000 Na\n0.583908 0.167816 0.750000 Na\n0.942959 0.885918 0.250000 Na\n0.057041 0.114082 0.750000 Na\n0.930571 0.861142 0.020636 Na\n0.069429 0.138858 0.979364 Na\n0.930571 0.861142 0.479364 Na\n0.069429 0.138858 0.520636 Na\n0.578034 0.156067 0.074730 Na\n0.421966 0.843933 0.925270 Na\n0.578034 0.156067 0.425270 Na\n0.421966 0.843933 0.574730 Na\n0.198012 0.396025 0.142668 Na\n0.801988 0.603975 0.857332 Na\n0.198012 0.396025 0.357332 Na\n0.801988 0.603975 0.642668 Na\n0.357377 0.714754 0.750000 Na\n0.642623 0.285246 0.250000 Na\n0.095385 0.190771 0.414013 Na\n0.904615 0.809229 0.585987 Na\n0.095385 0.190771 0.085987 Na\n0.904615 0.809229 0.914013 Na\n0.899567 0.315422 0.875274 Na\n0.584144 0.684578 0.124726 Na\n0.899567 0.315422 0.624726 Na\n0.584144 0.684578 0.375274 Na\n0.100433 0.684578 0.124726 Na\n0.415856 0.315422 0.875274 Na\n0.100433 0.684578 0.375274 Na\n0.415856 0.315422 0.624726 Na\n0.931323 0.433207 0.312833 Na\n0.498116 0.566793 0.687167 Na\n0.931323 0.433207 0.187167 Na\n0.498116 0.566793 0.812833 Na\n0.068677 0.566793 0.687167 Na\n0.501884 0.433207 0.312833 Na\n0.068677 0.566793 0.812833 Na\n0.501884 0.433207 0.187167 Na\n0.197855 0.395711 0.250000 Na\n0.802145 0.604289 0.750000 Na\n0.400402 0.800805 0.050726 Sn\n0.599598 0.199195 0.949274 Sn\n0.400402 0.800805 0.449274 Sn\n0.599598 0.199195 0.550726 Sn\n0.001190 0.002380 0.152465 Sn\n0.998810 0.997620 0.847535 Sn\n0.001190 0.002380 0.347535 Sn\n0.998810 0.997620 0.652465 Sn\n0.871667 0.743334 0.080450 Sn\n0.128333 0.256666 0.919550 Sn\n0.871667 0.743334 0.419550 Sn\n0.128333 0.256666 0.580450 Sn\n0.583595 0.167189 0.190897 Sn\n0.416405 0.832811 0.809103 Sn\n0.583595 0.167189 0.309103 Sn\n0.416405 0.832811 0.690897 Sn\n0.860548 0.721097 0.169411 Sn\n0.139452 0.278903 0.830589 Sn\n0.860548 0.721097 0.330589 Sn\n0.139452 0.278903 0.669411 Sn\n0.278314 0.556628 0.081786 Sn\n0.721686 0.443372 0.918214 Sn\n0.278314 0.556628 0.418214 Sn\n0.721686 0.443372 0.581786 Sn\n0.769978 0.539955 0.038197 Sn\n0.230022 0.460045 0.961803 Sn\n0.769978 0.539955 0.461803 Sn\n0.230022 0.460045 0.538197 Sn\n0.340039 0.680079 0.178237 Sn\n0.659961 0.319921 0.821763 Sn\n0.340039 0.680079 0.321763 Sn\n0.659961 0.319921 0.678237 Sn\n0.202861 0.937875 0.068978 Sn\n0.264986 0.062125 0.931022 Sn\n0.202861 0.937875 0.431022 Sn\n0.264986 0.062125 0.568978 Sn\n0.797139 0.062125 0.931022 Sn\n0.735014 0.937875 0.068978 Sn\n0.797139 0.062125 0.568978 Sn\n0.735014 0.937875 0.431022 Sn\n0.473730 0.947461 0.153149 Sn\n0.526270 0.052539 0.846851 Sn\n0.473730 0.947461 0.346851 Sn\n0.526270 0.052539 0.653149 Sn\n0.288051 0.171014 0.031691 Sn\n0.117037 0.828986 0.968309 Sn\n0.288051 0.171014 0.468309 Sn\n0.117037 0.828986 0.531691 Sn\n0.711949 0.828986 0.968309 Sn\n0.882963 0.171014 0.031691 Sn\n0.711949 0.828986 0.531691 Sn\n0.882963 0.171014 0.468309 Sn\n0.095019 0.190037 0.197265 Sn\n0.904981 0.809963 0.802735 Sn\n0.095019 0.190037 0.302735 Sn\n0.904981 0.809963 0.697265 Sn\n0.510230 0.344043 0.122243 Sn\n0.166187 0.655957 0.877757 Sn\n0.510230 0.344043 0.377757 Sn\n0.166187 0.655957 0.622243 Sn\n0.489770 0.655957 0.877757 Sn\n0.833813 0.344043 0.122243 Sn\n0.489770 0.655957 0.622243 Sn\n0.833813 0.344043 0.377757 Sn\n0.291033 0.056062 0.122093 Sn\n0.234971 0.943938 0.877907 Sn\n0.291033 0.056062 0.377907 Sn\n0.234971 0.943938 0.622093 Sn\n0.708967 0.943938 0.877907 Sn\n0.765029 0.056062 0.122093 Sn\n0.708967 0.943938 0.622093 Sn\n0.765029 0.056062 0.377907 Sn\n0.776703 0.059925 0.220817 Sn\n0.716778 0.940075 0.779183 Sn\n0.776703 0.059925 0.279183 Sn\n0.716778 0.940075 0.720817 Sn\n0.223297 0.940075 0.779183 Sn\n0.283222 0.059925 0.220817 Sn\n0.223297 0.940075 0.720817 Sn\n0.283222 0.059925 0.279183 Sn\n0.427545 0.855089 0.994334 Sn\n0.572455 0.144911 0.005666 Sn\n0.427545 0.855089 0.505666 Sn\n0.572455 0.144911 0.494334 Sn\n0.942234 0.406752 0.066523 Sn\n0.535482 0.593248 0.933477 Sn\n0.942234 0.406752 0.433477 Sn\n0.535482 0.593248 0.566523 Sn\n0.057766 0.593248 0.933477 Sn\n0.464518 0.406752 0.066523 Sn\n0.057766 0.593248 0.566523 Sn\n0.464518 0.406752 0.433477 Sn\n0.119481 0.765314 0.206595 Sn\n0.354167 0.234686 0.793405 Sn\n0.119481 0.765314 0.293405 Sn\n0.354167 0.234686 0.706595 Sn\n0.880519 0.234686 0.793405 Sn\n0.645833 0.765314 0.206595 Sn\n0.880519 0.234686 0.706595 Sn\n0.645833 0.765314 0.293405 Sn\n0.955349 0.578353 0.250000 Sn\n0.376995 0.421647 0.750000 Sn\n0.044651 0.421647 0.750000 Sn\n0.623005 0.578353 0.250000 Sn\n",
"nsites": 144,
"nelements": 2,
"elements": [
"Na",
"Sn"
],
"chemical_system": "Na-Sn",
"density": 4.787343071645143,
"density_atomic": 0.03129583823213194,
"volume": 4601.25077756035,
"volume_molar": 19.24262489897769,
"formula_full": "Na40 Sn104",
"formula_reduced": "Na5Sn13",
"formula_anonymous": "A5B13",
"energy": -483.65310284,
"energy_per_atom": -3.3587021030555553,
"energy_above_hull": null,
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"formation_energy": null,
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"updated_at": "2021-11-28T01:34:54.055000Z",
"spacegroup": 63
},
{
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"created_at": "2022-09-04T14:41:10.196993Z",
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"updated_at": "2021-11-28T01:35:18.652000Z",
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{
"id": "mp-1099907",
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{
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"elements": [
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],
"chemical_system": "O-Si",
"density": 2.0860349747839497,
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"updated_at": "2021-11-28T01:35:38.171000Z",
"spacegroup": 223
},
{
"id": "mp-1076601",
"created_at": "2022-09-04T14:41:50.049235Z",
"structure_string": "Sr20 Ca12 Mn24 Fe8 O80\n1.0\n0.001209 -0.016945 11.043623\n11.134272 0.007488 0.001158\n-5.557359 15.972358 -5.546036\nSr Ca Mn Fe O\n20 12 24 8 80\ndirect\n0.308671 0.057011 0.609291 Sr\n0.308786 0.558120 0.609567 Sr\n0.808865 0.058185 0.609846 Sr\n0.810566 0.558292 0.611409 Sr\n0.196274 0.439740 0.386143 Sr\n0.200340 0.443563 0.893910 Sr\n0.697751 0.441101 0.386779 Sr\n0.698118 0.940945 0.386550 Sr\n0.700520 0.942461 0.893368 Sr\n0.060430 0.302292 0.610557 Sr\n0.059898 0.802434 0.610868 Sr\n0.559945 0.303520 0.610935 Sr\n0.560018 0.802152 0.610833 Sr\n0.447427 0.196991 0.386842 Sr\n0.452990 0.202050 0.893727 Sr\n0.447162 0.696431 0.386692 Sr\n0.450854 0.701668 0.894093 Sr\n0.946849 0.195060 0.385954 Sr\n0.948966 0.201152 0.893129 Sr\n0.947235 0.697281 0.386217 Sr\n0.303829 0.060906 0.104677 Ca\n0.303111 0.564614 0.104631 Ca\n0.803847 0.062006 0.103832 Ca\n0.804311 0.562631 0.103783 Ca\n0.199146 0.939179 0.392170 Ca\n0.202971 0.938843 0.898245 Ca\n0.704581 0.441178 0.898687 Ca\n0.053781 0.291465 0.105299 Ca\n0.056343 0.792733 0.106344 Ca\n0.555080 0.291224 0.104349 Ca\n0.555499 0.791941 0.104561 Ca\n0.954548 0.709307 0.899437 Ca\n0.002736 0.998958 0.497524 Mn\n0.002234 0.499496 0.498516 Mn\n0.503031 0.499434 0.498813 Mn\n0.257006 0.251124 0.003788 Mn\n0.251538 0.247626 0.496764 Mn\n0.251837 0.748718 0.497790 Mn\n0.752964 0.249946 0.498745 Mn\n0.753128 0.749074 0.499036 Mn\n0.105440 0.089367 0.243796 Mn\n0.115340 0.094862 0.756785 Mn\n0.104609 0.596729 0.242058 Mn\n0.111030 0.604281 0.756461 Mn\n0.603596 0.089986 0.242488 Mn\n0.614896 0.102687 0.752100 Mn\n0.604778 0.591541 0.242230 Mn\n0.617022 0.597079 0.756061 Mn\n0.352508 0.402360 0.240879 Mn\n0.365729 0.405769 0.754081 Mn\n0.352384 0.901857 0.246546 Mn\n0.361480 0.905979 0.755867 Mn\n0.855482 0.401595 0.242609 Mn\n0.861428 0.411082 0.758410 Mn\n0.857589 0.899361 0.241998 Mn\n0.868509 0.901104 0.754810 Mn\n0.008480 0.001015 0.003729 Fe\n0.006830 0.501764 0.002865 Fe\n0.506917 0.001779 0.004419 Fe\n0.502066 0.999569 0.497840 Fe\n0.507999 0.501739 0.004615 Fe\n0.256832 0.753502 0.004717 Fe\n0.758374 0.253516 0.005090 Fe\n0.758528 0.750937 0.003073 Fe\n0.125170 0.118477 0.491803 O\n0.130958 0.123010 0.994738 O\n0.125694 0.623865 0.494700 O\n0.124396 0.625724 0.993544 O\n0.626046 0.124917 0.496581 O\n0.627836 0.125147 0.997641 O\n0.624294 0.622976 0.495311 O\n0.629472 0.619854 0.993849 O\n0.138903 0.378859 0.015558 O\n0.129133 0.373612 0.501807 O\n0.136772 0.881045 0.013098 O\n0.128273 0.875782 0.498885 O\n0.636276 0.381036 0.014564 O\n0.627567 0.375285 0.500460 O\n0.636472 0.879775 0.015540 O\n0.628228 0.874618 0.500937 O\n0.370885 0.118875 0.491416 O\n0.372825 0.121049 0.994678 O\n0.375306 0.622024 0.495303 O\n0.378179 0.623176 0.998914 O\n0.876698 0.123078 0.496915 O\n0.879462 0.122029 0.996282 O\n0.874186 0.623672 0.495181 O\n0.875490 0.618884 0.989906 O\n0.385227 0.381231 0.014613 O\n0.379049 0.375889 0.501229 O\n0.385717 0.885234 0.015285 O\n0.375617 0.875421 0.499058 O\n0.885715 0.385333 0.014031 O\n0.877167 0.374774 0.500876 O\n0.888764 0.882352 0.014259 O\n0.878351 0.876892 0.500997 O\n0.088781 0.092633 0.135019 O\n0.082160 0.079321 0.643148 O\n0.083082 0.595333 0.132229 O\n0.071051 0.581361 0.641323 O\n0.580187 0.096000 0.133749 O\n0.571573 0.077772 0.633598 O\n0.583265 0.595421 0.133448 O\n0.580985 0.578026 0.641761 O\n0.429932 0.420647 0.354322 O\n0.444745 0.418818 0.869132 O\n0.436705 0.925031 0.362465 O\n0.444604 0.919705 0.870973 O\n0.931315 0.422617 0.356966 O\n0.946668 0.414002 0.869986 O\n0.934229 0.922526 0.356741 O\n0.950260 0.911465 0.870213 O\n0.329963 0.288104 0.131307 O\n0.326444 0.307186 0.640216 O\n0.325539 0.791616 0.136657 O\n0.322213 0.809704 0.641157 O\n0.835867 0.288369 0.134190 O\n0.826096 0.316397 0.643850 O\n0.836697 0.786143 0.133394 O\n0.826119 0.807493 0.639594 O\n0.180777 0.189059 0.356937 O\n0.194106 0.205334 0.871543 O\n0.181301 0.693031 0.356196 O\n0.196091 0.709600 0.870121 O\n0.680715 0.183242 0.356639 O\n0.691670 0.208780 0.868032 O\n0.681137 0.685141 0.356405 O\n0.697194 0.705139 0.868479 O\n0.426550 0.062037 0.238660 O\n0.439197 0.065206 0.753170 O\n0.427316 0.565005 0.237226 O\n0.442534 0.569718 0.753283 O\n0.927848 0.064583 0.237009 O\n0.940258 0.067622 0.753036 O\n0.928822 0.564712 0.237585 O\n0.938734 0.579279 0.762970 O\n0.177644 0.426458 0.238179 O\n0.192683 0.441735 0.754340 O\n0.176676 0.920065 0.246958 O\n0.186912 0.929171 0.761822 O\n0.677977 0.423339 0.237429 O\n0.687538 0.428705 0.761698 O\n0.680047 0.923253 0.237424 O\n0.694630 0.939892 0.754232 O\n",
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"Mn",
"Fe",
"O"
],
"chemical_system": "Ca-Fe-Mn-O-Sr",
"density": 4.464285741915933,
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"formula_full": "Sr20 Ca12 Mn24 Fe8 O80",
"formula_reduced": "Sr5Ca3Mn6(FeO10)2",
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},
{
"id": "mp-1076418",
"created_at": "2022-09-04T14:48:12.896346Z",
"structure_string": "La28 Sm4 Mn8 Fe24 O80\n1.0\n0.001054 0.019537 11.116040\n11.833073 0.001338 0.000759\n-5.915378 15.839255 -5.530134\nLa Sm Mn Fe O\n28 4 8 24 80\ndirect\n0.303045 0.062925 0.113682 La\n0.301599 0.063238 0.608235 La\n0.300845 0.565744 0.609914 La\n0.803910 0.064440 0.612457 La\n0.805160 0.563829 0.112469 La\n0.800676 0.564806 0.609408 La\n0.191524 0.434884 0.388444 La\n0.188674 0.434432 0.891843 La\n0.190420 0.934009 0.385522 La\n0.188733 0.937919 0.889498 La\n0.691047 0.435010 0.387083 La\n0.691876 0.936290 0.389517 La\n0.689409 0.935221 0.888964 La\n0.051890 0.296740 0.110519 La\n0.050699 0.293952 0.609788 La\n0.050624 0.797279 0.610048 La\n0.555759 0.296517 0.112461 La\n0.551576 0.296465 0.611301 La\n0.549538 0.798107 0.111319 La\n0.553755 0.794869 0.610997 La\n0.442700 0.201759 0.387329 La\n0.443479 0.206659 0.890965 La\n0.442265 0.704412 0.388180 La\n0.438519 0.705143 0.889823 La\n0.942384 0.203658 0.387649 La\n0.937597 0.201851 0.887862 La\n0.941836 0.701491 0.386611 La\n0.939642 0.705282 0.892193 La\n0.300731 0.566804 0.109244 Sm\n0.802772 0.065689 0.108853 Sm\n0.688272 0.434650 0.892372 Sm\n0.054807 0.796006 0.112438 Sm\n0.107742 0.597197 0.750492 Mn\n0.609234 0.100098 0.750104 Mn\n0.609568 0.597892 0.752346 Mn\n0.357584 0.404539 0.248134 Mn\n0.359923 0.402001 0.750755 Mn\n0.357052 0.903463 0.750103 Mn\n0.856802 0.402271 0.751978 Mn\n0.858787 0.902403 0.246736 Mn\n0.004943 0.999568 0.002663 Fe\n0.003983 0.998059 0.497729 Fe\n0.004553 0.500785 0.001489 Fe\n0.004127 0.500017 0.499691 Fe\n0.505938 0.000598 0.001042 Fe\n0.504432 0.000091 0.499252 Fe\n0.505248 0.501497 0.000881 Fe\n0.504178 0.498682 0.498896 Fe\n0.256762 0.251010 0.003145 Fe\n0.254493 0.249335 0.499066 Fe\n0.253318 0.750737 0.000585 Fe\n0.254546 0.749218 0.498609 Fe\n0.755118 0.250409 0.000592 Fe\n0.754406 0.249818 0.499638 Fe\n0.756547 0.750474 0.002284 Fe\n0.753571 0.749690 0.498498 Fe\n0.107958 0.101669 0.248016 Fe\n0.111667 0.104432 0.750749 Fe\n0.114018 0.603335 0.248480 Fe\n0.614899 0.101895 0.249341 Fe\n0.608928 0.603695 0.248188 Fe\n0.358903 0.894614 0.248653 Fe\n0.861517 0.395604 0.249247 Fe\n0.862051 0.895853 0.750822 Fe\n0.115281 0.115492 0.476703 O\n0.112569 0.121052 0.977550 O\n0.114331 0.615699 0.475243 O\n0.113646 0.621892 0.980966 O\n0.614415 0.116445 0.474863 O\n0.614131 0.121725 0.978144 O\n0.614469 0.616119 0.476771 O\n0.612329 0.620207 0.974679 O\n0.143654 0.391270 0.028549 O\n0.136342 0.382155 0.521606 O\n0.136665 0.884941 0.026742 O\n0.137433 0.882473 0.523099 O\n0.637856 0.386533 0.021004 O\n0.638353 0.383954 0.524894 O\n0.642960 0.891277 0.027895 O\n0.636446 0.882923 0.520760 O\n0.364444 0.109350 0.475954 O\n0.363782 0.106095 0.976391 O\n0.363614 0.608267 0.474302 O\n0.362585 0.607634 0.980019 O\n0.865435 0.110380 0.475153 O\n0.863456 0.105757 0.981875 O\n0.864757 0.610889 0.477464 O\n0.857855 0.600101 0.971330 O\n0.388676 0.391022 0.026741 O\n0.386498 0.389073 0.521629 O\n0.387983 0.887661 0.024086 O\n0.387595 0.888136 0.521887 O\n0.888397 0.387077 0.023408 O\n0.887487 0.388843 0.522667 O\n0.892709 0.888223 0.031319 O\n0.885932 0.889324 0.520642 O\n0.095514 0.117953 0.140158 O\n0.092398 0.114071 0.639583 O\n0.102465 0.618480 0.140066 O\n0.095874 0.617852 0.639466 O\n0.605378 0.115982 0.141049 O\n0.596774 0.116870 0.638097 O\n0.597100 0.617775 0.139596 O\n0.596910 0.615915 0.640356 O\n0.456126 0.381980 0.358932 O\n0.465707 0.384080 0.860761 O\n0.450462 0.884905 0.359537 O\n0.458462 0.882891 0.860827 O\n0.952082 0.384863 0.360095 O\n0.962188 0.381033 0.861388 O\n0.957180 0.881701 0.358339 O\n0.954044 0.886283 0.861879 O\n0.350642 0.268130 0.140603 O\n0.346572 0.271967 0.639017 O\n0.343071 0.771997 0.139463 O\n0.347456 0.772611 0.639218 O\n0.841708 0.272955 0.139257 O\n0.845984 0.272243 0.640162 O\n0.859762 0.767495 0.140234 O\n0.842036 0.775917 0.639290 O\n0.200045 0.222796 0.358787 O\n0.207509 0.225575 0.860755 O\n0.203603 0.725923 0.359117 O\n0.206575 0.728592 0.861349 O\n0.703313 0.225868 0.359483 O\n0.708922 0.229983 0.861705 O\n0.700725 0.724504 0.359139 O\n0.709219 0.730811 0.861982 O\n0.424154 0.064592 0.250412 O\n0.419720 0.072387 0.750030 O\n0.414635 0.572262 0.244346 O\n0.418160 0.571694 0.749835 O\n0.914439 0.071738 0.244526 O\n0.920956 0.066902 0.750451 O\n0.924113 0.565592 0.249752 O\n0.917567 0.571256 0.750681 O\n0.168817 0.430460 0.249697 O\n0.169640 0.427907 0.750739 O\n0.165296 0.928374 0.244906 O\n0.167915 0.931135 0.750128 O\n0.670728 0.434035 0.249807 O\n0.668283 0.428431 0.755995 O\n0.670569 0.929152 0.249696 O\n0.670560 0.931066 0.749782 O\n",
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"elements": [
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"Sm",
"Mn",
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"O"
],
"chemical_system": "Fe-La-Mn-O-Sm",
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"formula_full": "La28 Sm4 Mn8 Fe24 O80",
"formula_reduced": "La7SmMn2(Fe3O10)2",
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"updated_at": "2021-11-28T01:38:35.527000Z",
"spacegroup": 1
},
{
"id": "mp-680498",
"created_at": "2022-09-04T14:41:26.251216Z",
"structure_string": "Rb16 Ta16 P16 S96\n1.0\n18.030596 0.000000 0.000000\n0.000000 14.458827 0.000000\n0.000000 4.639172 15.471773\nRb Ta P S\n16 16 16 96\ndirect\n0.374190 0.053121 0.488903 Rb\n0.625810 0.946879 0.511097 Rb\n0.932401 0.851870 0.455423 Rb\n0.432401 0.648130 0.044577 Rb\n0.484582 0.489006 0.371212 Rb\n0.327576 0.144304 0.022782 Rb\n0.672424 0.855696 0.977218 Rb\n0.984582 0.010994 0.128788 Rb\n0.015418 0.989006 0.871212 Rb\n0.827576 0.355696 0.477218 Rb\n0.874190 0.446879 0.011097 Rb\n0.567599 0.351870 0.955423 Rb\n0.067599 0.148130 0.544577 Rb\n0.515418 0.510994 0.628788 Rb\n0.172424 0.644304 0.522782 Rb\n0.125810 0.553121 0.988903 Rb\n0.387859 0.751830 0.753766 Ta\n0.887859 0.748170 0.746234 Ta\n0.287027 0.292563 0.730632 Ta\n0.877846 0.672299 0.164465 Ta\n0.122154 0.327701 0.835535 Ta\n0.612141 0.248170 0.246234 Ta\n0.723107 0.637166 0.694809 Ta\n0.776893 0.137166 0.194809 Ta\n0.712973 0.707437 0.269368 Ta\n0.276893 0.362834 0.305191 Ta\n0.377846 0.827701 0.335535 Ta\n0.787027 0.207437 0.769368 Ta\n0.112141 0.251830 0.253766 Ta\n0.622154 0.172299 0.664465 Ta\n0.223107 0.862834 0.805191 Ta\n0.212973 0.792563 0.230632 Ta\n0.558662 0.692549 0.832313 P\n0.941338 0.192549 0.332313 P\n0.212421 0.840053 0.015352 P\n0.441338 0.307451 0.167687 P\n0.058662 0.807451 0.667687 P\n0.610370 0.251198 0.451383 P\n0.287579 0.340053 0.515352 P\n0.110370 0.248802 0.048617 P\n0.389630 0.748802 0.548617 P\n0.712421 0.659947 0.484648 P\n0.955175 0.286056 0.697823 P\n0.455175 0.213944 0.802177 P\n0.044825 0.713944 0.302177 P\n0.787579 0.159947 0.984648 P\n0.889630 0.751198 0.951383 P\n0.544825 0.786056 0.197823 P\n0.200034 0.188588 0.355894 S\n0.286205 0.862692 0.666778 S\n0.957444 0.554715 0.171017 S\n0.550629 0.280242 0.738663 S\n0.211337 0.411632 0.424936 S\n0.346578 0.646631 0.653881 S\n0.440986 0.696415 0.458184 S\n0.136278 0.742085 0.762498 S\n0.265053 0.936837 0.274453 S\n0.653422 0.353369 0.346119 S\n0.256470 0.723695 0.108011 S\n0.332457 0.424046 0.584963 S\n0.478391 0.613537 0.788545 S\n0.716461 0.314393 0.670177 S\n0.891522 0.168830 0.683768 S\n0.457444 0.945285 0.328983 S\n0.234947 0.436837 0.774453 S\n0.543027 0.171594 0.395082 S\n0.299966 0.688588 0.855894 S\n0.360336 0.295290 0.435293 S\n0.043027 0.328406 0.104918 S\n0.139664 0.795290 0.935293 S\n0.713795 0.137308 0.333222 S\n0.307940 0.831959 0.470700 S\n0.449371 0.719758 0.261337 S\n0.059014 0.196415 0.958184 S\n0.101926 0.875056 0.553412 S\n0.542556 0.054715 0.671017 S\n0.989178 0.690559 0.668839 S\n0.116504 0.676720 0.216332 S\n0.161385 0.995066 0.738448 S\n0.456973 0.828406 0.604918 S\n0.979162 0.384964 0.588462 S\n0.192060 0.331959 0.970700 S\n0.213795 0.362692 0.166778 S\n0.108478 0.831170 0.316232 S\n0.021609 0.113537 0.288545 S\n0.765053 0.563163 0.225547 S\n0.711337 0.088368 0.075064 S\n0.799966 0.811412 0.644106 S\n0.807940 0.668041 0.029300 S\n0.661385 0.504934 0.761552 S\n0.667543 0.575954 0.415037 S\n0.601926 0.624944 0.946588 S\n0.846578 0.853369 0.846119 S\n0.216461 0.185607 0.829823 S\n0.288663 0.911632 0.924936 S\n0.863722 0.257915 0.237502 S\n0.153422 0.146631 0.153881 S\n0.860336 0.204710 0.064707 S\n0.489178 0.809441 0.831161 S\n0.398074 0.375056 0.053412 S\n0.510822 0.190559 0.168839 S\n0.956973 0.671594 0.895082 S\n0.559014 0.303585 0.541816 S\n0.692060 0.168041 0.529300 S\n0.020838 0.615036 0.411538 S\n0.700034 0.311412 0.144106 S\n0.940986 0.803585 0.041816 S\n0.167543 0.924046 0.084963 S\n0.786205 0.637308 0.833222 S\n0.850143 0.574543 0.759045 S\n0.898074 0.124944 0.446588 S\n0.838615 0.004934 0.261552 S\n0.756470 0.776305 0.391989 S\n0.383496 0.176720 0.716332 S\n0.010822 0.309441 0.331161 S\n0.830088 0.600435 0.315348 S\n0.521609 0.386463 0.211455 S\n0.350143 0.925457 0.740955 S\n0.734947 0.063163 0.725547 S\n0.608478 0.668830 0.183768 S\n0.669912 0.100435 0.815348 S\n0.616504 0.823280 0.283668 S\n0.649857 0.074543 0.259045 S\n0.330088 0.899565 0.184652 S\n0.949371 0.780242 0.238663 S\n0.050629 0.219758 0.761337 S\n0.338615 0.495066 0.238448 S\n0.283539 0.685607 0.329823 S\n0.788663 0.588368 0.575064 S\n0.169912 0.399565 0.684652 S\n0.363722 0.242085 0.262498 S\n0.639664 0.704710 0.564707 S\n0.978391 0.886463 0.711455 S\n0.149857 0.425457 0.240955 S\n0.479162 0.115036 0.911538 S\n0.883496 0.323280 0.783668 S\n0.832457 0.075954 0.915037 S\n0.520838 0.884964 0.088462 S\n0.243530 0.223695 0.608011 S\n0.743530 0.276305 0.891989 S\n0.391522 0.331170 0.816232 S\n0.783539 0.814393 0.170177 S\n0.636278 0.757915 0.737502 S\n0.042556 0.445285 0.828983 S\n",
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"elements": [
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"P",
"S"
],
"chemical_system": "P-Rb-S-Ta",
"density": 3.2261637229286153,
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"volume": 4033.5108434993435,
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"formula_full": "Rb16 Ta16 P16 S96",
"formula_reduced": "RbTaPS6",
"formula_anonymous": "ABCD6",
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},
{
"id": "mp-1076193",
"created_at": "2022-09-04T14:46:52.830948Z",
"structure_string": "Ba4 Sr28 Ti28 Mn4 O80\n1.0\n0.002846 0.001917 11.332359\n11.392364 -0.000270 0.002989\n-5.697423 15.946056 -5.665633\nBa Sr Ti Mn O\n4 28 28 4 80\ndirect\n0.311052 0.060926 0.124134 Ba\n0.310939 0.564047 0.122741 Ba\n0.811387 0.063672 0.124251 Ba\n0.060954 0.809647 0.122930 Ba\n0.302540 0.058638 0.604895 Sr\n0.304409 0.561402 0.608948 Sr\n0.801721 0.059049 0.605728 Sr\n0.807600 0.558560 0.114294 Sr\n0.802181 0.566354 0.606734 Sr\n0.194449 0.440952 0.385432 Sr\n0.196228 0.438959 0.889818 Sr\n0.191346 0.936774 0.380385 Sr\n0.200635 0.938325 0.894473 Sr\n0.690727 0.439676 0.382697 Sr\n0.689924 0.435745 0.888380 Sr\n0.688898 0.938330 0.378795 Sr\n0.696131 0.942976 0.895676 Sr\n0.058747 0.308744 0.116775 Sr\n0.056535 0.298063 0.609618 Sr\n0.057225 0.793237 0.605677 Sr\n0.559347 0.307537 0.116343 Sr\n0.550820 0.294920 0.608954 Sr\n0.559625 0.803011 0.116156 Sr\n0.551323 0.795204 0.603427 Sr\n0.439508 0.190412 0.383401 Sr\n0.447270 0.202450 0.892507 Sr\n0.441212 0.693649 0.381235 Sr\n0.444864 0.701660 0.889411 Sr\n0.944407 0.196997 0.383575 Sr\n0.945072 0.201123 0.891547 Sr\n0.943283 0.693603 0.384292 Sr\n0.945596 0.708798 0.892685 Sr\n0.001727 0.004566 0.002253 Ti\n0.997634 0.995979 0.494282 Ti\n0.001134 0.500644 0.002585 Ti\n0.001511 0.500098 0.501817 Ti\n0.500352 0.000426 0.999553 Ti\n0.499701 0.996261 0.496201 Ti\n0.499995 0.498699 0.996429 Ti\n0.502304 0.498497 0.500877 Ti\n0.252994 0.251449 0.003715 Ti\n0.251477 0.251110 0.501290 Ti\n0.250228 0.748513 0.997772 Ti\n0.250991 0.749706 0.498520 Ti\n0.752752 0.251888 0.002909 Ti\n0.749489 0.248844 0.495209 Ti\n0.748517 0.747362 0.996444 Ti\n0.749897 0.750365 0.494896 Ti\n0.122185 0.115428 0.253961 Ti\n0.109089 0.084493 0.749205 Ti\n0.119584 0.610693 0.252000 Ti\n0.625277 0.111122 0.251430 Ti\n0.600817 0.089589 0.748979 Ti\n0.620320 0.613800 0.250029 Ti\n0.373138 0.389106 0.252769 Ti\n0.374979 0.887330 0.252339 Ti\n0.867615 0.395120 0.252430 Ti\n0.852709 0.412684 0.748734 Ti\n0.871847 0.881970 0.250563 Ti\n0.849586 0.909724 0.749158 Ti\n0.110549 0.592742 0.749621 Mn\n0.604825 0.603874 0.748559 Mn\n0.355571 0.404987 0.748865 Mn\n0.364617 0.901800 0.749127 Mn\n0.120844 0.120289 0.490777 O\n0.121455 0.123198 0.992154 O\n0.121997 0.621570 0.492154 O\n0.120694 0.620930 0.991373 O\n0.623395 0.123766 0.495377 O\n0.622954 0.125822 0.997749 O\n0.621083 0.620120 0.488540 O\n0.623709 0.621957 0.994082 O\n0.123166 0.372457 0.000629 O\n0.128054 0.377431 0.505336 O\n0.125873 0.876920 0.001266 O\n0.128236 0.877036 0.505555 O\n0.629152 0.377721 0.005683 O\n0.631072 0.377813 0.508026 O\n0.627423 0.876472 0.007068 O\n0.628837 0.877345 0.504161 O\n0.371547 0.119288 0.490942 O\n0.372223 0.122132 0.993039 O\n0.371781 0.619026 0.489941 O\n0.375208 0.622623 0.994895 O\n0.873219 0.121557 0.495325 O\n0.874076 0.125968 0.995298 O\n0.873271 0.623042 0.494950 O\n0.869712 0.617332 0.989545 O\n0.379800 0.376268 0.004241 O\n0.380787 0.378800 0.506969 O\n0.380464 0.878708 0.005584 O\n0.376758 0.875505 0.502884 O\n0.873842 0.375042 0.998725 O\n0.879697 0.379984 0.507890 O\n0.876874 0.878622 0.004143 O\n0.882132 0.880908 0.510848 O\n0.065626 0.082768 0.131807 O\n0.084127 0.092446 0.643115 O\n0.056763 0.565318 0.126909 O\n0.069224 0.584359 0.627368 O\n0.563980 0.083017 0.132254 O\n0.569416 0.075618 0.633659 O\n0.571997 0.577644 0.131081 O\n0.572680 0.585744 0.625195 O\n0.434989 0.411780 0.370729 O\n0.445997 0.419122 0.873527 O\n0.438408 0.919273 0.372783 O\n0.444212 0.921705 0.872072 O\n0.935251 0.423716 0.371582 O\n0.936021 0.399421 0.852669 O\n0.930781 0.915983 0.372360 O\n0.928643 0.922700 0.863331 O\n0.313851 0.306805 0.129732 O\n0.320431 0.291981 0.624738 O\n0.317960 0.808843 0.129890 O\n0.320267 0.796026 0.626797 O\n0.818711 0.312335 0.129608 O\n0.831910 0.295713 0.644257 O\n0.813996 0.795944 0.130220 O\n0.813851 0.804773 0.635856 O\n0.187051 0.208412 0.372118 O\n0.188018 0.197741 0.855903 O\n0.183119 0.699020 0.371306 O\n0.192938 0.705882 0.871395 O\n0.690961 0.203156 0.372765 O\n0.681962 0.189288 0.864526 O\n0.694656 0.704184 0.371315 O\n0.691680 0.707355 0.872540 O\n0.497975 0.012614 0.259865 O\n0.435864 0.075452 0.748303 O\n0.490114 0.514348 0.258110 O\n0.426547 0.572526 0.748603 O\n0.996824 0.005945 0.258221 O\n0.945454 0.053057 0.748238 O\n0.973353 0.526035 0.252066 O\n0.921065 0.559835 0.749374 O\n0.231285 0.486706 0.252738 O\n0.174539 0.425165 0.749494 O\n0.247525 0.001141 0.257413 O\n0.179286 0.939123 0.749706 O\n0.722025 0.468494 0.251695 O\n0.692052 0.437499 0.748497 O\n0.739573 0.989485 0.251409 O\n0.680338 0.936538 0.749275 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Ba",
"Sr",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ba-Mn-O-Sr-Ti",
"density": 4.7124741570007584,
"density_atomic": 0.06994435031004131,
"volume": 2058.7795777885317,
"volume_molar": 8.609903063372158,
"formula_full": "Ba4 Sr28 Ti28 Mn4 O80",
"formula_reduced": "BaSr7Ti7MnO20",
"formula_anonymous": "ABC7D7E20",
"energy": -1171.34718278,
"energy_per_atom": -8.134355435972221,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1109.71518278,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 28.5363019,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:42.952000Z",
"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",
"nsites": 144,
"nelements": 2,
"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",
"formula_anonymous": "AB2",
"energy": -1171.62906281,
"energy_per_atom": -8.136312936180556,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -1105.67706281,
"band_gap": 5.482200000000001,
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"is_magnetic": true,
"total_magnetization": 8.0055547,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:11.238000Z",
"spacegroup": 82
}
]
}