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{
"id": "mp-1247632",
"created_at": "2022-09-04T14:45:29.305909Z",
"structure_string": "Sr4 Ca28 Mn32 O92\n1.0\n10.904333 -0.004457 -0.023966\n-0.006066 15.288699 -0.012150\n-0.023588 -0.008624 10.755649\nSr Ca Mn O\n4 28 32 92\ndirect\n0.014452 0.123185 0.501067 Sr\n0.493373 0.380459 0.997177 Sr\n0.237256 0.383760 0.252548 Sr\n0.249558 0.119164 0.257961 Sr\n0.018480 0.117047 0.988336 Ca\n0.022643 0.625737 0.495072 Ca\n0.022402 0.626461 0.994936 Ca\n0.526921 0.129631 0.508465 Ca\n0.533482 0.121434 0.975030 Ca\n0.524053 0.625013 0.496204 Ca\n0.522111 0.625868 0.994966 Ca\n0.478221 0.381885 0.512134 Ca\n0.478858 0.870775 0.997150 Ca\n0.479802 0.865923 0.514808 Ca\n0.968640 0.383561 0.999109 Ca\n0.975400 0.377492 0.503414 Ca\n0.976389 0.872841 0.005055 Ca\n0.973424 0.872585 0.504742 Ca\n0.224041 0.379837 0.740083 Ca\n0.224188 0.871855 0.243519 Ca\n0.227240 0.872823 0.748475 Ca\n0.738027 0.382611 0.246990 Ca\n0.727621 0.377958 0.745222 Ca\n0.735034 0.867477 0.245776 Ca\n0.727872 0.873107 0.745887 Ca\n0.273850 0.120269 0.745219 Ca\n0.272444 0.626650 0.255066 Ca\n0.272835 0.625960 0.755402 Ca\n0.778771 0.120732 0.253973 Ca\n0.774439 0.123715 0.755814 Ca\n0.772509 0.625234 0.254758 Ca\n0.772351 0.625404 0.754872 Ca\n0.997871 0.996240 0.248245 Mn\n0.996810 0.996512 0.752853 Mn\n0.999965 0.502100 0.249100 Mn\n0.999492 0.501128 0.749209 Mn\n0.511323 0.984644 0.239536 Mn\n0.500933 0.998097 0.748491 Mn\n0.501547 0.505278 0.251149 Mn\n0.499966 0.502811 0.748064 Mn\n0.251673 0.000365 0.998542 Mn\n0.239672 0.993052 0.508802 Mn\n0.249127 0.503457 0.000090 Mn\n0.249715 0.502652 0.502615 Mn\n0.752233 0.998741 0.996867 Mn\n0.746586 0.998915 0.500218 Mn\n0.750190 0.503441 0.000379 Mn\n0.750592 0.500942 0.500216 Mn\n0.256284 0.246357 0.968991 Mn\n0.249973 0.250624 0.501419 Mn\n0.249618 0.750259 0.000364 Mn\n0.250291 0.749801 0.499906 Mn\n0.752333 0.248634 0.999772 Mn\n0.751083 0.249739 0.505710 Mn\n0.749795 0.750076 0.999318 Mn\n0.750183 0.748789 0.500454 Mn\n0.991555 0.251567 0.257840 Mn\n0.996194 0.250765 0.749394 Mn\n0.999895 0.748831 0.249391 Mn\n0.000066 0.749620 0.749722 Mn\n0.520570 0.257970 0.267249 Mn\n0.503110 0.251000 0.745393 Mn\n0.499283 0.748781 0.251222 Mn\n0.500409 0.748707 0.751187 Mn\n0.103977 0.269478 0.603991 O\n0.104266 0.770724 0.104060 O\n0.105235 0.772069 0.602981 O\n0.592442 0.253132 0.109967 O\n0.597954 0.267284 0.599252 O\n0.605568 0.773336 0.105815 O\n0.607506 0.767742 0.606101 O\n0.396329 0.221442 0.373651 O\n0.407116 0.230933 0.897722 O\n0.396137 0.727266 0.397534 O\n0.396438 0.730356 0.896603 O\n0.885779 0.233181 0.399850 O\n0.896830 0.231595 0.901616 O\n0.895516 0.729973 0.396890 O\n0.895523 0.729300 0.896327 O\n0.144511 0.239832 0.348792 O\n0.136713 0.228356 0.851714 O\n0.146153 0.730351 0.352241 O\n0.146162 0.730174 0.852649 O\n0.651070 0.219921 0.358469 O\n0.647423 0.229473 0.853508 O\n0.646971 0.728944 0.353418 O\n0.645644 0.729011 0.854713 O\n0.351977 0.267199 0.648433 O\n0.355816 0.772143 0.146623 O\n0.355000 0.770683 0.646707 O\n0.859650 0.273765 0.141512 O\n0.850506 0.271245 0.647696 O\n0.855560 0.769516 0.145273 O\n0.855234 0.771229 0.645811 O\n0.360223 0.488239 0.140876 O\n0.354478 0.481900 0.646338 O\n0.358907 0.990796 0.157644 O\n0.357452 0.978260 0.641443 O\n0.856439 0.481121 0.144202 O\n0.854721 0.479385 0.645903 O\n0.852683 0.979326 0.146880 O\n0.851151 0.978992 0.646072 O\n0.140516 0.009382 0.359773 O\n0.146730 0.021728 0.856704 O\n0.145804 0.520597 0.353715 O\n0.146959 0.518283 0.851907 O\n0.622867 0.030253 0.354895 O\n0.647510 0.020481 0.850561 O\n0.646557 0.520665 0.354465 O\n0.644455 0.519953 0.855113 O\n0.395205 0.020362 0.894635 O\n0.394713 0.520807 0.396125 O\n0.394029 0.519496 0.893278 O\n0.884805 0.018232 0.388512 O\n0.894038 0.017122 0.897023 O\n0.896132 0.519375 0.396539 O\n0.896331 0.519052 0.897726 O\n0.102479 0.481639 0.102790 O\n0.104353 0.479394 0.604321 O\n0.106012 0.981099 0.105412 O\n0.098455 0.977251 0.613048 O\n0.612958 0.484992 0.111475 O\n0.605994 0.482723 0.603027 O\n0.605288 0.984941 0.093852 O\n0.599712 0.980842 0.598984 O\n0.007803 0.376446 0.281777 O\n0.009495 0.376039 0.788365 O\n0.007697 0.873316 0.288558 O\n0.009813 0.873495 0.792241 O\n0.498919 0.379053 0.281173 O\n0.510197 0.375723 0.774832 O\n0.508708 0.871538 0.300400 O\n0.511676 0.874301 0.786418 O\n0.490442 0.124554 0.716861 O\n0.490322 0.628375 0.210009 O\n0.489489 0.625608 0.710643 O\n0.999573 0.127211 0.210756 O\n0.987491 0.124171 0.722646 O\n0.988444 0.625362 0.210038 O\n0.988745 0.625234 0.710319 O\n0.240272 0.135627 0.037626 O\n0.256699 0.120254 0.524397 O\n0.237654 0.626149 0.038602 O\n0.238268 0.626075 0.540562 O\n0.743551 0.124236 0.039038 O\n0.742749 0.124204 0.542886 O\n0.739952 0.626489 0.039257 O\n0.740539 0.625199 0.539930 O\n0.265514 0.375383 0.472876 O\n0.250634 0.366206 0.989288 O\n0.268058 0.875054 0.458073 O\n0.262938 0.876717 0.964684 O\n0.755221 0.375457 0.461438 O\n0.750231 0.375119 0.964199 O\n0.756531 0.875108 0.459470 O\n0.759602 0.874447 0.960430 O\n",
"nsites": 156,
"nelements": 4,
"elements": [
"Sr",
"Ca",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr",
"density": 4.354975782289189,
"density_atomic": 0.08700030643979854,
"volume": 1793.0971324560455,
"volume_molar": 6.921976492309405,
"formula_full": "Sr4 Ca28 Mn32 O92",
"formula_reduced": "SrCa7Mn8O23",
"formula_anonymous": "AB7C8D23",
"energy": -1199.88333668,
"energy_per_atom": -7.69155985051282,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -1083.30333668,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 104.0072811,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:58.548000Z",
"spacegroup": 1
},
{
"id": "mp-770641",
"created_at": "2022-09-04T14:45:57.949652Z",
"structure_string": "Li4 Mn28 O48\n1.0\n-4.793757 4.793757 9.292356\n4.793757 -4.793757 9.292356\n4.793757 4.793757 -9.292356\nLi Mn O\n4 28 48\ndirect\n0.500000 0.500000 0.000000 Li\n0.750000 0.250000 0.500000 Li\n0.000000 0.000000 0.000000 Li\n0.250000 0.750000 0.500000 Li\n0.375000 0.625000 0.750000 Mn\n0.875000 0.625000 0.250000 Mn\n0.975727 0.975727 0.451454 Mn\n0.571641 0.875000 0.196641 Mn\n0.375000 0.125000 0.750000 Mn\n0.875000 0.125000 0.250000 Mn\n0.071641 0.875000 0.696641 Mn\n0.475727 0.024273 0.000000 Mn\n0.125000 0.321641 0.696641 Mn\n0.375000 0.125000 0.250000 Mn\n0.000000 0.500000 0.500000 Mn\n0.250000 0.250000 0.000000 Mn\n0.875000 0.125000 0.750000 Mn\n0.625000 0.428359 0.303359 Mn\n0.225727 0.725727 0.951454 Mn\n0.024273 0.475727 0.000000 Mn\n0.375000 0.625000 0.250000 Mn\n0.875000 0.625000 0.750000 Mn\n0.678359 0.375000 0.803359 Mn\n0.178359 0.375000 0.303359 Mn\n0.725727 0.774273 0.500000 Mn\n0.524273 0.524273 0.548546 Mn\n0.125000 0.821641 0.196641 Mn\n0.500000 0.000000 0.500000 Mn\n0.750000 0.750000 0.000000 Mn\n0.625000 0.928359 0.803359 Mn\n0.274273 0.225727 0.500000 Mn\n0.774273 0.274273 0.048546 Mn\n0.057021 0.798857 0.456588 O\n0.498629 0.828284 0.954992 O\n0.769244 0.823271 0.231516 O\n0.171716 0.126708 0.670345 O\n0.078284 0.248629 0.454992 O\n0.269244 0.037728 0.945973 O\n0.998629 0.043637 0.670345 O\n0.899567 0.157731 0.456588 O\n0.350433 0.307021 0.758164 O\n0.462272 0.230756 0.054027 O\n0.787728 0.341755 0.268484 O\n0.557021 0.100433 0.258164 O\n0.407731 0.649567 0.956588 O\n0.842269 0.298857 0.741836 O\n0.176729 0.408245 0.945973 O\n0.073271 0.519244 0.731516 O\n0.548857 0.592269 0.241836 O\n0.701143 0.442979 0.543412 O\n0.876708 0.706363 0.454992 O\n0.373292 0.328284 0.329655 O\n0.091755 0.323271 0.054027 O\n0.158245 0.712272 0.731516 O\n0.456363 0.501371 0.329655 O\n0.793637 0.623292 0.545008 O\n0.293637 0.748629 0.170345 O\n0.956363 0.626708 0.954992 O\n0.658245 0.926729 0.445973 O\n0.591755 0.537728 0.768484 O\n0.376708 0.921716 0.170345 O\n0.873292 0.543637 0.045008 O\n0.201143 0.657731 0.258164 O\n0.048857 0.807021 0.956588 O\n0.573271 0.841755 0.554027 O\n0.676729 0.730756 0.768484 O\n0.342269 0.600433 0.543412 O\n0.907731 0.951143 0.758164 O\n0.192979 0.149567 0.241836 O\n0.287728 0.019244 0.445973 O\n0.962272 0.908245 0.231516 O\n0.399567 0.942979 0.741836 O\n0.850433 0.092269 0.043412 O\n0.751371 0.206363 0.829655 O\n0.480756 0.212272 0.554027 O\n0.671716 0.001371 0.045008 O\n0.578284 0.123292 0.829655 O\n0.980756 0.426729 0.268484 O\n0.251371 0.421716 0.545008 O\n0.692979 0.451143 0.043412 O\n",
"nsites": 80,
"nelements": 3,
"elements": [
"Li",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 4.53745334727458,
"density_atomic": 0.09365956254751957,
"volume": 854.1573099854146,
"volume_molar": 6.429819439893901,
"formula_full": "Li4 Mn28 O48",
"formula_reduced": "LiMn7O12",
"formula_anonymous": "AB7C12",
"energy": -657.81461995,
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"energy_uncorrected": -578.13461995,
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"total_magnetization": 104.0042049,
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"updated_at": "2021-11-28T01:37:13.538000Z",
"spacegroup": 142
},
{
"id": "mp-530048",
"created_at": "2022-09-04T14:45:56.142334Z",
"structure_string": "Fe21 O32\n1.0\n5.894409 -5.832208 0.000000\n5.894409 5.832208 0.000000\n0.123746 0.000000 8.291163\nFe O\n21 32\ndirect\n0.373187 0.876157 0.365014 Fe\n0.251103 0.500953 0.248942 Fe\n0.248942 0.251103 0.500953 Fe\n0.242750 0.000000 0.757250 Fe\n0.126164 0.126164 0.126164 Fe\n0.123843 0.626813 0.634986 Fe\n0.003912 0.500000 0.996088 Fe\n0.000000 0.757250 0.242750 Fe\n0.996088 0.003912 0.500000 Fe\n0.876157 0.365014 0.373187 Fe\n0.873836 0.873836 0.873836 Fe\n0.757250 0.242750 0.000000 Fe\n0.751058 0.499047 0.748897 Fe\n0.748897 0.751058 0.499047 Fe\n0.626813 0.634986 0.123843 Fe\n0.634986 0.123843 0.626813 Fe\n0.500953 0.248942 0.251103 Fe\n0.500000 0.500000 0.500000 Fe\n0.500000 0.996088 0.003912 Fe\n0.499047 0.748897 0.751058 Fe\n0.365014 0.373187 0.876157 Fe\n0.265161 0.013869 0.993196 O\n0.264231 0.264231 0.264231 O\n0.270004 0.760766 0.730271 O\n0.269729 0.239234 0.729996 O\n0.256250 0.487714 0.492287 O\n0.236148 0.014647 0.505816 O\n0.237252 0.491795 0.015383 O\n0.239234 0.729996 0.269729 O\n0.015383 0.237252 0.491795 O\n0.006804 0.986131 0.734839 O\n0.014647 0.505816 0.236148 O\n0.013869 0.993196 0.265161 O\n0.986131 0.734839 0.006804 O\n0.985353 0.763852 0.494184 O\n0.993196 0.265161 0.013869 O\n0.984617 0.508205 0.762748 O\n0.760766 0.730271 0.270004 O\n0.762748 0.984617 0.508205 O\n0.763852 0.494184 0.985353 O\n0.743750 0.507713 0.512286 O\n0.730271 0.270004 0.760766 O\n0.735769 0.735769 0.735769 O\n0.729996 0.269729 0.239234 O\n0.734839 0.006804 0.986131 O\n0.507713 0.512286 0.743750 O\n0.512286 0.743750 0.507713 O\n0.505816 0.236148 0.014647 O\n0.508205 0.762748 0.984617 O\n0.491795 0.015383 0.237252 O\n0.487714 0.492287 0.256250 O\n0.494184 0.985353 0.763852 O\n0.492287 0.256250 0.487714 O\n",
"nsites": 53,
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"elements": [
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],
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"density": 4.9074920386905925,
"density_atomic": 0.09297306516150712,
"volume": 570.0575742870437,
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"formula_full": "Fe21 O32",
"formula_reduced": "Fe21O32",
"formula_anonymous": "A21B32",
"energy": -415.50819615,
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"updated_at": "2021-11-28T01:37:11.393000Z",
"spacegroup": 155
},
{
"id": "mp-1247618",
"created_at": "2022-09-04T14:44:55.465265Z",
"structure_string": "Sr8 Ca24 Mn32 O92\n1.0\n10.920863 -0.004560 -0.030250\n-0.006288 15.388943 -0.019918\n-0.029741 -0.014087 10.819789\nSr Ca Mn O\n8 24 32 92\ndirect\n0.011591 0.121459 0.500854 Sr\n0.008841 0.120156 0.994566 Sr\n0.496446 0.381011 0.997245 Sr\n0.487738 0.381290 0.504806 Sr\n0.238465 0.385746 0.252802 Sr\n0.234533 0.378529 0.744505 Sr\n0.244527 0.116956 0.259516 Sr\n0.262361 0.120689 0.741200 Sr\n0.021056 0.626046 0.495555 Ca\n0.021623 0.626672 0.994670 Ca\n0.523995 0.130023 0.508343 Ca\n0.531752 0.121223 0.973200 Ca\n0.523545 0.624974 0.497845 Ca\n0.520392 0.625710 0.994949 Ca\n0.481083 0.869924 0.995580 Ca\n0.480543 0.865312 0.516285 Ca\n0.967275 0.384729 0.997895 Ca\n0.978212 0.377061 0.504963 Ca\n0.977623 0.872994 0.004487 Ca\n0.973111 0.872561 0.505264 Ca\n0.222583 0.871106 0.243211 Ca\n0.227443 0.871775 0.751148 Ca\n0.741958 0.384808 0.247936 Ca\n0.732526 0.378405 0.748590 Ca\n0.738275 0.866316 0.246594 Ca\n0.730206 0.873104 0.746405 Ca\n0.273462 0.627838 0.254585 Ca\n0.272038 0.626316 0.754517 Ca\n0.777779 0.120292 0.254275 Ca\n0.771318 0.123796 0.754536 Ca\n0.770968 0.624721 0.255181 Ca\n0.770184 0.625628 0.753894 Ca\n0.996343 0.993983 0.250709 Mn\n0.995646 0.994820 0.753261 Mn\n0.000634 0.503116 0.248964 Mn\n0.999517 0.502437 0.748580 Mn\n0.511325 0.983385 0.240224 Mn\n0.500631 0.996940 0.748595 Mn\n0.501875 0.506633 0.249060 Mn\n0.501648 0.504526 0.748683 Mn\n0.252146 0.998403 0.000864 Mn\n0.239239 0.990189 0.507331 Mn\n0.249127 0.504611 0.001959 Mn\n0.249423 0.504739 0.501002 Mn\n0.750369 0.996897 0.996721 Mn\n0.745234 0.998240 0.500008 Mn\n0.749945 0.505185 0.001308 Mn\n0.752603 0.502251 0.501158 Mn\n0.258337 0.246068 0.974180 Mn\n0.250411 0.250638 0.496001 Mn\n0.250044 0.750364 0.001046 Mn\n0.249999 0.749748 0.499799 Mn\n0.750045 0.249239 0.999680 Mn\n0.751932 0.249231 0.505607 Mn\n0.749767 0.749732 0.999563 Mn\n0.750262 0.748940 0.500044 Mn\n0.991328 0.253109 0.260467 Mn\n0.995046 0.252065 0.748865 Mn\n0.999703 0.748126 0.249147 Mn\n0.999699 0.749393 0.749388 Mn\n0.521913 0.257112 0.262018 Mn\n0.504872 0.249739 0.745041 Mn\n0.500139 0.749092 0.251573 Mn\n0.500712 0.748921 0.751636 Mn\n0.103766 0.263676 0.605467 O\n0.104800 0.770739 0.104733 O\n0.105432 0.772828 0.603224 O\n0.595085 0.250020 0.106476 O\n0.603692 0.262088 0.603223 O\n0.606988 0.773969 0.107417 O\n0.607846 0.766690 0.606438 O\n0.396345 0.223017 0.366218 O\n0.406704 0.234182 0.896280 O\n0.396606 0.727253 0.397431 O\n0.396456 0.730904 0.896885 O\n0.886785 0.234807 0.400827 O\n0.889286 0.237522 0.895559 O\n0.894964 0.730020 0.395694 O\n0.894723 0.729096 0.895285 O\n0.145857 0.242995 0.345919 O\n0.133153 0.235946 0.859998 O\n0.145645 0.730646 0.352100 O\n0.146052 0.730834 0.852971 O\n0.649979 0.220342 0.358366 O\n0.646150 0.229609 0.854505 O\n0.646975 0.728403 0.354241 O\n0.644860 0.728762 0.855976 O\n0.358332 0.260839 0.638556 O\n0.357066 0.772574 0.147328 O\n0.355121 0.770366 0.646979 O\n0.863011 0.272834 0.139615 O\n0.851275 0.271431 0.645680 O\n0.856713 0.768894 0.143435 O\n0.855756 0.771631 0.644542 O\n0.359830 0.492054 0.141332 O\n0.358047 0.490150 0.642482 O\n0.358587 0.989629 0.160949 O\n0.357689 0.975943 0.640299 O\n0.857264 0.482798 0.143074 O\n0.855751 0.480169 0.644613 O\n0.853209 0.979234 0.145362 O\n0.852851 0.977652 0.642847 O\n0.137238 0.004762 0.361175 O\n0.143426 0.014317 0.861921 O\n0.145031 0.522909 0.352954 O\n0.144555 0.519800 0.854596 O\n0.620970 0.030602 0.355121 O\n0.646846 0.018599 0.851321 O\n0.644716 0.519749 0.356666 O\n0.643203 0.521463 0.858016 O\n0.396782 0.016585 0.896446 O\n0.392855 0.522755 0.391719 O\n0.392682 0.517689 0.892570 O\n0.881789 0.016469 0.387840 O\n0.888939 0.011242 0.892589 O\n0.895231 0.519518 0.395218 O\n0.894113 0.519792 0.896856 O\n0.102313 0.482815 0.103118 O\n0.102370 0.483396 0.603182 O\n0.107482 0.979320 0.111092 O\n0.101417 0.978062 0.613916 O\n0.613310 0.487913 0.111413 O\n0.611888 0.488815 0.608949 O\n0.603496 0.985073 0.095544 O\n0.599615 0.980648 0.599040 O\n0.005972 0.377990 0.282536 O\n0.002346 0.378001 0.786056 O\n0.002716 0.871810 0.288865 O\n0.008628 0.872139 0.790950 O\n0.500576 0.378650 0.267880 O\n0.509271 0.376131 0.771151 O\n0.511379 0.871925 0.301537 O\n0.513150 0.873498 0.785044 O\n0.495719 0.122700 0.718961 O\n0.492546 0.629633 0.209754 O\n0.490603 0.627175 0.713277 O\n0.999789 0.126657 0.223988 O\n0.988770 0.123416 0.726163 O\n0.987970 0.625726 0.209881 O\n0.987812 0.626081 0.710551 O\n0.248093 0.133562 0.037201 O\n0.260454 0.115304 0.507830 O\n0.238496 0.627321 0.038138 O\n0.236902 0.628071 0.539716 O\n0.748223 0.123203 0.036395 O\n0.744385 0.123183 0.541206 O\n0.739704 0.627295 0.040017 O\n0.743456 0.626152 0.538680 O\n0.258219 0.378110 0.475743 O\n0.255038 0.364509 0.002275 O\n0.268889 0.873642 0.456914 O\n0.263859 0.875439 0.967297 O\n0.751238 0.375752 0.463241 O\n0.746314 0.376386 0.967917 O\n0.754721 0.874471 0.459889 O\n0.757692 0.873027 0.961357 O\n",
"nsites": 156,
"nelements": 4,
"elements": [
"Sr",
"Ca",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr",
"density": 4.46812816707555,
"density_atomic": 0.08579148211560933,
"volume": 1818.3623379973824,
"volume_molar": 7.019508943655726,
"formula_full": "Sr8 Ca24 Mn32 O92",
"formula_reduced": "Sr2Ca6Mn8O23",
"formula_anonymous": "A2B6C8D23",
"energy": -1197.87381413,
"energy_per_atom": -7.6786782957051285,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 104.0003109,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:46.714000Z",
"spacegroup": 1
},
{
"id": "mp-1197792",
"created_at": "2022-09-04T14:47:25.354917Z",
"structure_string": "Ca8 Fe24 P24 H16 O104\n1.0\n0.000000 -11.796667 0.000000\n-12.731824 -0.000000 0.000000\n0.000000 0.000000 -12.846413\nCa Fe P H O\n8 24 24 16 104\ndirect\n0.001236 0.243683 0.875620 Ca\n0.498764 0.743683 0.124380 Ca\n0.501236 0.756317 0.624380 Ca\n0.998764 0.256317 0.375620 Ca\n0.998764 0.756317 0.124380 Ca\n0.501236 0.256317 0.875620 Ca\n0.498764 0.243683 0.375620 Ca\n0.001236 0.743683 0.624380 Ca\n0.237369 0.147856 0.708883 Fe\n0.262631 0.647856 0.291117 Fe\n0.737369 0.852144 0.791117 Fe\n0.762631 0.352144 0.208883 Fe\n0.762631 0.852144 0.291117 Fe\n0.737369 0.352144 0.708883 Fe\n0.262631 0.147856 0.208883 Fe\n0.237369 0.647856 0.791117 Fe\n0.965477 0.989769 0.714806 Fe\n0.534523 0.489769 0.285194 Fe\n0.465477 0.010231 0.785194 Fe\n0.034523 0.510231 0.214806 Fe\n0.034523 0.010231 0.285194 Fe\n0.465477 0.510231 0.714806 Fe\n0.534523 0.989769 0.214806 Fe\n0.965477 0.489769 0.785194 Fe\n0.771224 0.171480 0.040852 Fe\n0.728776 0.671480 0.959148 Fe\n0.271224 0.828520 0.459148 Fe\n0.228776 0.328520 0.540852 Fe\n0.228776 0.828520 0.959148 Fe\n0.271224 0.328520 0.040852 Fe\n0.728776 0.171480 0.540852 Fe\n0.771224 0.671480 0.459148 Fe\n0.232161 0.887744 0.701256 P\n0.267839 0.387744 0.298744 P\n0.732161 0.112256 0.798744 P\n0.767839 0.612256 0.201256 P\n0.767839 0.112256 0.298744 P\n0.732161 0.612256 0.701256 P\n0.267839 0.887744 0.201256 P\n0.232161 0.387744 0.798744 P\n0.762452 0.904994 0.556624 P\n0.737548 0.404994 0.443376 P\n0.262452 0.095006 0.943376 P\n0.237548 0.595006 0.056624 P\n0.237548 0.095006 0.443376 P\n0.262452 0.595006 0.556624 P\n0.737548 0.904994 0.056624 P\n0.762452 0.404994 0.943376 P\n0.978312 0.236322 0.624297 P\n0.521688 0.736322 0.375703 P\n0.478312 0.763678 0.875703 P\n0.021688 0.263678 0.124297 P\n0.021688 0.763678 0.375703 P\n0.478312 0.263678 0.624297 P\n0.521688 0.236322 0.124297 P\n0.978312 0.736322 0.875703 P\n0.067037 0.002980 0.910475 H\n0.432963 0.502980 0.089525 H\n0.567037 0.997020 0.589525 H\n0.932963 0.497020 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O\n0.994661 0.527360 0.621235 O\n0.886416 0.909471 0.594341 O\n0.613584 0.409471 0.405659 O\n0.386416 0.090529 0.905659 O\n0.113584 0.590529 0.094341 O\n0.113584 0.090529 0.405659 O\n0.386416 0.590529 0.594341 O\n0.613584 0.909471 0.094341 O\n0.886416 0.409471 0.905659 O\n0.110104 0.906748 0.664913 O\n0.389896 0.406748 0.335087 O\n0.610104 0.093252 0.835087 O\n0.889896 0.593252 0.164913 O\n0.889896 0.093252 0.335087 O\n0.610104 0.593252 0.664913 O\n0.389896 0.906748 0.164913 O\n0.110104 0.406748 0.835087 O\n",
"nsites": 176,
"nelements": 5,
"elements": [
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"Fe",
"P",
"H",
"O"
],
"chemical_system": "Ca-Fe-H-O-P",
"density": 3.5151110059275,
"density_atomic": 0.09121806200600234,
"volume": 1929.4424385865468,
"volume_molar": 6.601917019026046,
"formula_full": "Ca8 Fe24 P24 H16 O104",
"formula_reduced": "CaFe3P3H2O13",
"formula_anonymous": "AB2C3D3E13",
"energy": -1333.94949519,
"energy_per_atom": -7.579258495397728,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -1208.35749519,
"band_gap": 1.6496999999999995,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 104.0000089,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:02.224000Z",
"spacegroup": 61
},
{
"id": "mp-1247706",
"created_at": "2022-09-04T14:40:00.820442Z",
"structure_string": "Ca32 Mn32 O92\n1.0\n10.909971 -0.005931 -0.027367\n-0.008158 15.266997 -0.014364\n-0.026986 -0.010208 10.718201\nCa Mn O\n32 32 92\ndirect\n0.021277 0.123361 0.500817 Ca\n0.019615 0.117549 0.989594 Ca\n0.023008 0.625608 0.495303 Ca\n0.023413 0.626356 0.994454 Ca\n0.527291 0.129946 0.507525 Ca\n0.532488 0.122094 0.976804 Ca\n0.524224 0.624800 0.496174 Ca\n0.522800 0.625917 0.994142 Ca\n0.485976 0.383060 0.997035 Ca\n0.476968 0.381283 0.510196 Ca\n0.478803 0.870982 0.997490 Ca\n0.479153 0.866372 0.514019 Ca\n0.968572 0.382276 0.999583 Ca\n0.975607 0.376846 0.503574 Ca\n0.976280 0.873169 0.004705 Ca\n0.973626 0.873056 0.505429 Ca\n0.228849 0.390153 0.256618 Ca\n0.225306 0.378761 0.743339 Ca\n0.224679 0.872900 0.242758 Ca\n0.227457 0.874076 0.748162 Ca\n0.732143 0.381050 0.244508 Ca\n0.726447 0.377624 0.745329 Ca\n0.732744 0.868234 0.244512 Ca\n0.726986 0.873202 0.746302 Ca\n0.245584 0.119961 0.256836 Ca\n0.272704 0.122016 0.745220 Ca\n0.272275 0.626706 0.255859 Ca\n0.272715 0.625448 0.755620 Ca\n0.781220 0.120998 0.256418 Ca\n0.775345 0.123705 0.755410 Ca\n0.773201 0.625360 0.255427 Ca\n0.773198 0.625412 0.754630 Ca\n0.999494 0.997961 0.249176 Mn\n0.996676 0.997702 0.750746 Mn\n0.999302 0.501128 0.248826 Mn\n0.999830 0.500514 0.749493 Mn\n0.510112 0.986680 0.241399 Mn\n0.500700 0.998917 0.748723 Mn\n0.499591 0.503058 0.250511 Mn\n0.500305 0.501496 0.749554 Mn\n0.251457 0.001909 0.000676 Mn\n0.240135 0.995102 0.506318 Mn\n0.249625 0.501767 0.001938 Mn\n0.250128 0.501719 0.502212 Mn\n0.751786 0.000033 0.997684 Mn\n0.748610 0.000016 0.500532 Mn\n0.748794 0.501921 0.999867 Mn\n0.750479 0.499857 0.499492 Mn\n0.257487 0.246739 0.973572 Mn\n0.249859 0.250010 0.497162 Mn\n0.249905 0.750066 0.000466 Mn\n0.250144 0.750113 0.499557 Mn\n0.750736 0.249268 0.999129 Mn\n0.752763 0.248911 0.505306 Mn\n0.749669 0.749922 0.999655 Mn\n0.750312 0.749104 0.500272 Mn\n0.993554 0.250516 0.257668 Mn\n0.996957 0.249869 0.747672 Mn\n0.999862 0.749444 0.249729 Mn\n0.000247 0.749786 0.749713 Mn\n0.517170 0.256730 0.263648 Mn\n0.502899 0.251511 0.747130 Mn\n0.498937 0.748103 0.250927 Mn\n0.500266 0.748687 0.750899 Mn\n0.103628 0.268226 0.599037 O\n0.103823 0.770543 0.104174 O\n0.105336 0.771998 0.602730 O\n0.587157 0.260146 0.104709 O\n0.598368 0.268910 0.600027 O\n0.605124 0.772798 0.105371 O\n0.607463 0.767772 0.605882 O\n0.394397 0.212928 0.367648 O\n0.407315 0.231133 0.898945 O\n0.396249 0.727284 0.397716 O\n0.396493 0.730129 0.896444 O\n0.893091 0.228097 0.405284 O\n0.896478 0.229966 0.900804 O\n0.895663 0.729865 0.397133 O\n0.895571 0.729399 0.896724 O\n0.150916 0.237951 0.340179 O\n0.136160 0.227673 0.854340 O\n0.146130 0.730289 0.352271 O\n0.146109 0.729875 0.852763 O\n0.651822 0.221538 0.355327 O\n0.648237 0.228407 0.852423 O\n0.646792 0.729113 0.353070 O\n0.645881 0.729182 0.854392 O\n0.352987 0.268985 0.645429 O\n0.355660 0.771943 0.146775 O\n0.354751 0.770952 0.646507 O\n0.858827 0.273512 0.143425 O\n0.849733 0.272118 0.649243 O\n0.855237 0.769849 0.146297 O\n0.854937 0.771094 0.646059 O\n0.356982 0.480669 0.144809 O\n0.354799 0.479456 0.646669 O\n0.356014 0.996620 0.163833 O\n0.357820 0.979737 0.639950 O\n0.854868 0.479755 0.145467 O\n0.854656 0.479061 0.646018 O\n0.852579 0.980604 0.149444 O\n0.849353 0.978599 0.647572 O\n0.143829 0.015092 0.356292 O\n0.146491 0.023855 0.857139 O\n0.147353 0.519378 0.352185 O\n0.147727 0.517666 0.852973 O\n0.625955 0.030219 0.355553 O\n0.646879 0.021396 0.850781 O\n0.646652 0.519503 0.352208 O\n0.645923 0.520583 0.853421 O\n0.394443 0.021073 0.896149 O\n0.395077 0.521202 0.396844 O\n0.396393 0.517062 0.897359 O\n0.892361 0.022659 0.394899 O\n0.893464 0.019133 0.896197 O\n0.897239 0.518505 0.396738 O\n0.896804 0.518786 0.898393 O\n0.104174 0.478435 0.104262 O\n0.105185 0.478721 0.603747 O\n0.105107 0.981015 0.104677 O\n0.096669 0.979240 0.609622 O\n0.606844 0.479927 0.105665 O\n0.605866 0.480574 0.603356 O\n0.604403 0.985162 0.094430 O\n0.600147 0.980881 0.598984 O\n0.014599 0.375275 0.281657 O\n0.011018 0.375402 0.787833 O\n0.009626 0.874595 0.290232 O\n0.010323 0.874227 0.791514 O\n0.497895 0.377806 0.286009 O\n0.509995 0.375620 0.785052 O\n0.507629 0.871612 0.299232 O\n0.510708 0.874697 0.786655 O\n0.488988 0.125275 0.716967 O\n0.488959 0.626547 0.208537 O\n0.488758 0.624708 0.711140 O\n0.000308 0.126811 0.208635 O\n0.988124 0.124461 0.711783 O\n0.989156 0.624767 0.209622 O\n0.989397 0.624964 0.710514 O\n0.241647 0.137373 0.047554 O\n0.248611 0.122334 0.527046 O\n0.239441 0.624100 0.039823 O\n0.238525 0.625485 0.540226 O\n0.740752 0.125680 0.041915 O\n0.739876 0.124492 0.543928 O\n0.739028 0.625527 0.040146 O\n0.740252 0.624753 0.539277 O\n0.265368 0.374424 0.463872 O\n0.257712 0.367061 0.988125 O\n0.266901 0.875772 0.457328 O\n0.263113 0.877536 0.966211 O\n0.757489 0.374295 0.459347 O\n0.753173 0.374892 0.962240 O\n0.758101 0.876188 0.458064 O\n0.759615 0.875072 0.961195 O\n",
"nsites": 156,
"nelements": 3,
"elements": [
"Ca",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O",
"density": 4.197265474758913,
"density_atomic": 0.08738336084307213,
"volume": 1785.2368974472545,
"volume_molar": 6.891633260495546,
"formula_full": "Ca32 Mn32 O92",
"formula_reduced": "Ca8Mn8O23",
"formula_anonymous": "A8B8C23",
"energy": -1202.59572299,
"energy_per_atom": -7.70894694224359,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1086.01572299,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 104.0000062,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:06.189000Z",
"spacegroup": 1
},
{
"id": "mp-1247676",
"created_at": "2022-09-04T14:41:48.094991Z",
"structure_string": "Sr12 Ca20 Mn32 O92\n1.0\n10.925037 -0.005407 -0.021689\n-0.007346 15.448903 -0.023600\n-0.020970 -0.016776 10.871774\nSr Ca Mn O\n12 20 32 92\ndirect\n0.008357 0.121699 0.501591 Sr\n0.007055 0.121167 0.995239 Sr\n0.011245 0.625735 0.498721 Sr\n0.498456 0.380602 0.996640 Sr\n0.489703 0.381268 0.505760 Sr\n0.490701 0.871630 0.992949 Sr\n0.240342 0.385592 0.254221 Sr\n0.234567 0.377579 0.742575 Sr\n0.232427 0.871553 0.243127 Sr\n0.240961 0.117845 0.258777 Sr\n0.262487 0.121625 0.740058 Sr\n0.263973 0.627739 0.251682 Sr\n0.019241 0.626492 0.994822 Ca\n0.523714 0.130848 0.509673 Ca\n0.530684 0.121463 0.972462 Ca\n0.521230 0.624748 0.496796 Ca\n0.519384 0.625338 0.995186 Ca\n0.482565 0.865461 0.518660 Ca\n0.967694 0.384605 0.998385 Ca\n0.979398 0.377912 0.503688 Ca\n0.980050 0.872306 0.005667 Ca\n0.972868 0.871434 0.503949 Ca\n0.227574 0.871777 0.751473 Ca\n0.745647 0.386880 0.250049 Ca\n0.734379 0.379280 0.748096 Ca\n0.746761 0.863926 0.250080 Ca\n0.732649 0.872240 0.746247 Ca\n0.272184 0.624974 0.755833 Ca\n0.776028 0.119740 0.252743 Ca\n0.769482 0.123943 0.756083 Ca\n0.766343 0.624544 0.253153 Ca\n0.767905 0.625923 0.754044 Ca\n0.995459 0.995119 0.251112 Mn\n0.995429 0.996139 0.754626 Mn\n0.999142 0.501185 0.248212 Mn\n0.999485 0.501295 0.750470 Mn\n0.514251 0.985735 0.241706 Mn\n0.501195 0.998158 0.746700 Mn\n0.502091 0.505196 0.249116 Mn\n0.502108 0.503985 0.748666 Mn\n0.251434 0.000416 0.999096 Mn\n0.236094 0.991171 0.510476 Mn\n0.249655 0.502952 0.000247 Mn\n0.249887 0.503414 0.502373 Mn\n0.752213 0.997272 0.997681 Mn\n0.745184 0.999019 0.501342 Mn\n0.749924 0.504615 0.000729 Mn\n0.750544 0.501327 0.500891 Mn\n0.258195 0.246736 0.973584 Mn\n0.250280 0.250544 0.495852 Mn\n0.250848 0.749550 0.996990 Mn\n0.249599 0.750055 0.503586 Mn\n0.750085 0.249555 0.999791 Mn\n0.752299 0.249412 0.505870 Mn\n0.751701 0.749005 0.999871 Mn\n0.748242 0.749192 0.500120 Mn\n0.990619 0.252848 0.260320 Mn\n0.994399 0.252297 0.749103 Mn\n0.998612 0.748749 0.248539 Mn\n0.999761 0.750445 0.751577 Mn\n0.522989 0.256189 0.262413 Mn\n0.505463 0.250145 0.744653 Mn\n0.502930 0.747618 0.250734 Mn\n0.500940 0.747491 0.749672 Mn\n0.103310 0.262966 0.605946 O\n0.105245 0.765896 0.104046 O\n0.105930 0.773825 0.607767 O\n0.595519 0.248057 0.107511 O\n0.604028 0.261694 0.603655 O\n0.614743 0.770760 0.114415 O\n0.608332 0.764441 0.605623 O\n0.396349 0.222258 0.364270 O\n0.406499 0.235698 0.896501 O\n0.396782 0.731729 0.397069 O\n0.395517 0.729091 0.891828 O\n0.886451 0.235570 0.401029 O\n0.888624 0.237915 0.894583 O\n0.887210 0.735273 0.389165 O\n0.895039 0.731596 0.896218 O\n0.145353 0.244071 0.346829 O\n0.134323 0.236666 0.859389 O\n0.139587 0.737057 0.359092 O\n0.146604 0.732561 0.851299 O\n0.648901 0.218835 0.359307 O\n0.645221 0.229448 0.855237 O\n0.645102 0.728430 0.356767 O\n0.643438 0.729669 0.857676 O\n0.358645 0.259219 0.638244 O\n0.363331 0.765203 0.140219 O\n0.355235 0.769483 0.647443 O\n0.863246 0.273144 0.138705 O\n0.851374 0.272255 0.644809 O\n0.859733 0.768380 0.139428 O\n0.857065 0.770727 0.642684 O\n0.362267 0.491439 0.138906 O\n0.358937 0.489856 0.642482 O\n0.365818 0.999103 0.158331 O\n0.355520 0.979078 0.639889 O\n0.858839 0.482344 0.139749 O\n0.857328 0.480985 0.642450 O\n0.854579 0.979920 0.143757 O\n0.853606 0.976937 0.641762 O\n0.136421 0.005097 0.364123 O\n0.142052 0.015530 0.860506 O\n0.140376 0.515687 0.358079 O\n0.145144 0.515489 0.853893 O\n0.618776 0.031399 0.359287 O\n0.645249 0.016971 0.853222 O\n0.643353 0.518722 0.357852 O\n0.643060 0.522081 0.858718 O\n0.395128 0.017679 0.892875 O\n0.392952 0.519677 0.391453 O\n0.393348 0.515882 0.891517 O\n0.879191 0.017391 0.386141 O\n0.889185 0.011233 0.891027 O\n0.888501 0.513019 0.389271 O\n0.893939 0.517687 0.897341 O\n0.103830 0.484050 0.104357 O\n0.104148 0.482269 0.606878 O\n0.108132 0.983320 0.111682 O\n0.101712 0.977652 0.611721 O\n0.615054 0.487209 0.113040 O\n0.612257 0.489532 0.609791 O\n0.608253 0.992249 0.102715 O\n0.598557 0.983583 0.597936 O\n0.004322 0.376422 0.279750 O\n-0.000060 0.377176 0.786661 O\n0.994437 0.873427 0.285253 O\n0.007235 0.873177 0.791510 O\n0.500895 0.377099 0.267947 O\n0.510638 0.376177 0.770206 O\n0.506958 0.874822 0.296976 O\n0.513710 0.873273 0.771772 O\n0.497897 0.123539 0.719900 O\n0.500426 0.628162 0.211919 O\n0.492191 0.626332 0.712768 O\n0.999501 0.127677 0.224860 O\n0.987740 0.123400 0.726386 O\n0.989050 0.625061 0.214563 O\n0.986849 0.625872 0.722485 O\n0.246027 0.135896 0.036200 O\n0.259994 0.114604 0.506271 O\n0.237918 0.625060 0.024996 O\n0.242530 0.627859 0.538378 O\n0.752695 0.123379 0.033747 O\n0.747246 0.123620 0.542472 O\n0.741711 0.626486 0.038151 O\n0.747639 0.625803 0.536984 O\n0.259742 0.376700 0.477650 O\n0.255108 0.363489 0.005653 O\n0.268715 0.875526 0.467469 O\n0.258641 0.875697 0.970843 O\n0.748082 0.374685 0.464549 O\n0.743651 0.376007 0.967816 O\n0.751190 0.875265 0.462282 O\n0.753185 0.873463 0.963423 O\n",
"nsites": 156,
"nelements": 4,
"elements": [
"Sr",
"Ca",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr",
"density": 4.59989366758162,
"density_atomic": 0.08501712411812072,
"volume": 1834.9244533755034,
"volume_molar": 7.083444450123934,
"formula_full": "Sr12 Ca20 Mn32 O92",
"formula_reduced": "Sr3Ca5Mn8O23",
"formula_anonymous": "A3B5C8D23",
"energy": -1195.50672123,
"energy_per_atom": -7.663504623269231,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -1078.92672123,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 104.0000027,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:36.633000Z",
"spacegroup": 1
},
{
"id": "mp-1247571",
"created_at": "2022-09-04T14:41:57.146056Z",
"structure_string": "Sr4 Ca28 Mn24 Cr8 O88\n1.0\n10.872479 -0.040400 -0.046283\n-0.054630 15.585573 0.004767\n-0.044657 0.002985 10.875683\nSr Ca Mn Cr O\n4 28 24 8 88\ndirect\n0.997511 0.114981 0.503125 Sr\n0.500102 0.387020 0.998768 Sr\n0.242461 0.392155 0.253052 Sr\n0.227907 0.114755 0.234720 Sr\n0.994026 0.108565 0.006080 Ca\n0.015876 0.629245 0.495069 Ca\n0.015591 0.629676 0.997205 Ca\n0.541636 0.127750 0.483997 Ca\n0.546574 0.126359 0.980249 Ca\n0.522416 0.624527 0.497912 Ca\n0.522154 0.623698 0.998619 Ca\n0.498063 0.391209 0.502651 Ca\n0.495253 0.857184 0.001342 Ca\n0.496305 0.857219 0.501519 Ca\n0.964970 0.388215 0.002957 Ca\n0.961616 0.387904 0.501168 Ca\n0.969801 0.871502 0.009216 Ca\n0.968963 0.871907 0.504943 Ca\n0.235342 0.397972 0.743923 Ca\n0.224435 0.871399 0.254502 Ca\n0.227459 0.869660 0.753048 Ca\n0.736406 0.389881 0.252163 Ca\n0.732052 0.385675 0.747634 Ca\n0.742519 0.862129 0.252149 Ca\n0.739261 0.862602 0.748982 Ca\n0.224998 0.110074 0.740961 Ca\n0.269008 0.631911 0.256574 Ca\n0.270246 0.631202 0.757854 Ca\n0.775506 0.117070 0.248035 Ca\n0.780178 0.119025 0.752394 Ca\n0.770096 0.625531 0.253166 Ca\n0.769865 0.624364 0.756285 Ca\n0.001231 0.504003 0.250330 Mn\n0.000863 0.502921 0.750849 Mn\n0.508429 0.983702 0.233778 Mn\n0.507395 0.984545 0.736264 Mn\n0.499704 0.506304 0.251880 Mn\n0.496644 0.505532 0.749923 Mn\n0.248199 0.513480 0.002857 Mn\n0.247370 0.514038 0.504339 Mn\n0.744730 0.995693 0.994672 Mn\n0.741880 0.997606 0.496403 Mn\n0.750818 0.504347 0.001454 Mn\n0.748817 0.504923 0.503104 Mn\n0.251163 0.753825 0.004721 Mn\n0.251502 0.754146 0.505022 Mn\n0.755680 0.249977 0.001905 Mn\n0.749260 0.251222 0.502982 Mn\n0.750570 0.747223 0.000732 Mn\n0.750483 0.746932 0.501693 Mn\n0.001870 0.749856 0.251236 Mn\n0.001565 0.748971 0.749916 Mn\n0.519533 0.255928 0.252957 Mn\n0.514512 0.254257 0.748488 Mn\n0.500356 0.747029 0.253418 Mn\n0.500661 0.746363 0.753842 Mn\n0.992144 0.993485 0.253734 Cr\n0.994251 0.991206 0.756393 Cr\n0.237278 0.991324 0.007698 Cr\n0.237761 0.992734 0.514888 Cr\n0.262792 0.234423 0.939057 Cr\n0.267488 0.233945 0.457334 Cr\n0.979912 0.256203 0.264856 Cr\n0.987559 0.256149 0.766784 Cr\n0.108830 0.778584 0.106582 O\n0.108474 0.779458 0.606309 O\n0.588433 0.249614 0.089615 O\n0.584950 0.257937 0.584748 O\n0.611758 0.765953 0.113323 O\n0.611484 0.765284 0.613458 O\n0.393937 0.196548 0.356418 O\n0.394860 0.187703 0.852596 O\n0.397451 0.728882 0.399986 O\n0.397811 0.728201 0.899978 O\n0.907435 0.244666 0.419912 O\n0.923481 0.239722 0.926593 O\n0.893215 0.730087 0.392718 O\n0.894296 0.730707 0.892277 O\n0.155169 0.246421 0.336418 O\n0.170997 0.250493 0.801688 O\n0.148452 0.735830 0.355202 O\n0.148007 0.735751 0.854304 O\n0.660749 0.222590 0.353831 O\n0.662217 0.226416 0.851557 O\n0.644003 0.726120 0.359085 O\n0.643785 0.725506 0.858724 O\n0.358146 0.775460 0.148786 O\n0.358894 0.774427 0.648800 O\n0.848504 0.279732 0.152523 O\n0.855715 0.276800 0.652421 O\n0.860677 0.768901 0.141512 O\n0.861292 0.770071 0.641367 O\n0.361836 0.491778 0.136187 O\n0.355778 0.491413 0.639828 O\n0.352711 0.994350 0.157295 O\n0.347574 0.994404 0.669888 O\n0.859940 0.483184 0.143861 O\n0.857615 0.481449 0.645609 O\n0.843144 0.976128 0.141718 O\n0.846233 0.979482 0.647701 O\n0.141315 0.010109 0.366267 O\n0.141257 0.008253 0.859116 O\n0.146113 0.523579 0.356220 O\n0.148146 0.520890 0.853127 O\n0.625984 0.029584 0.344515 O\n0.632677 0.027524 0.843083 O\n0.641356 0.522438 0.360572 O\n0.639814 0.518154 0.858979 O\n0.390256 0.513464 0.395176 O\n0.389329 0.517902 0.891979 O\n0.878050 0.013862 0.390219 O\n0.887984 0.012728 0.890054 O\n0.894108 0.519362 0.395130 O\n0.895994 0.520426 0.894371 O\n0.108158 0.479647 0.104088 O\n0.107619 0.476490 0.604167 O\n0.097603 0.982369 0.107437 O\n0.096833 0.979061 0.615061 O\n0.615459 0.488985 0.116668 O\n0.609117 0.486692 0.612170 O\n0.589958 0.991958 0.078739 O\n0.584800 0.992515 0.579815 O\n0.012038 0.381282 0.287600 O\n0.016708 0.380638 0.790992 O\n0.003128 0.870443 0.292848 O\n0.004054 0.872673 0.793744 O\n0.496004 0.378837 0.277400 O\n0.487039 0.378102 0.768480 O\n0.516716 0.870234 0.291671 O\n0.516453 0.869517 0.791515 O\n0.486756 0.628507 0.213366 O\n0.488067 0.627731 0.711830 O\n0.992397 0.130069 0.220827 O\n0.999116 0.126484 0.730099 O\n0.993095 0.626919 0.211514 O\n0.992810 0.626720 0.709946 O\n0.218988 0.135319 0.015381 O\n0.241823 0.131413 0.535693 O\n0.233696 0.636171 0.042380 O\n0.233600 0.636240 0.543401 O\n0.757409 0.122594 0.032544 O\n0.749613 0.125827 0.540293 O\n0.745948 0.625888 0.036747 O\n0.745512 0.625165 0.540725 O\n0.291448 0.331464 0.531322 O\n0.277692 0.329219 0.022115 O\n0.282492 0.881772 0.465039 O\n0.282030 0.880122 0.961592 O\n0.743264 0.377867 0.467672 O\n0.748350 0.376405 0.964657 O\n0.745830 0.872650 0.466834 O\n0.747586 0.872741 0.961987 O\n",
"nsites": 152,
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"elements": [
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"Ca",
"Mn",
"Cr",
"O"
],
"chemical_system": "Ca-Cr-Mn-O-Sr",
"density": 4.158483196570186,
"density_atomic": 0.08248006164389642,
"volume": 1842.8696217063039,
"volume_molar": 7.301329121212707,
"formula_full": "Sr4 Ca28 Mn24 Cr8 O88",
"formula_reduced": "SrCa7Mn6Cr2O22",
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"energy": -1180.34399763,
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"updated_at": "2021-11-28T01:35:35.750000Z",
"spacegroup": 1
},
{
"id": "mp-1244882",
"created_at": "2022-09-04T14:45:26.637987Z",
"structure_string": "Co40 O40\n1.0\n10.018615 0.546325 0.558727\n0.542995 10.149596 -0.429763\n0.530806 -0.413676 10.349103\nCo O\n40 40\ndirect\n0.339902 0.808928 0.072655 Co\n0.019348 0.344362 0.722411 Co\n0.264337 0.049824 0.045144 Co\n0.469801 0.571522 0.258983 Co\n0.994931 0.002002 0.532259 Co\n0.673249 0.397284 0.497803 Co\n0.026438 0.068802 0.852413 Co\n0.720868 0.751898 0.895093 Co\n0.800706 0.283006 0.670619 Co\n0.180664 0.554228 0.124971 Co\n0.172459 0.065013 0.341105 Co\n0.629925 0.502018 0.819484 Co\n0.246207 0.939527 0.623815 Co\n0.733797 0.056742 0.036484 Co\n0.832902 0.612287 0.629223 Co\n0.239790 0.636034 0.568843 Co\n0.484290 0.216635 0.748659 Co\n0.474244 0.099997 0.461285 Co\n0.727067 0.954980 0.639070 Co\n0.313393 0.531801 0.862540 Co\n0.503770 0.354084 0.030176 Co\n0.878312 0.590716 0.221950 Co\n0.581208 0.891357 0.202052 Co\n0.507909 0.906409 0.856425 Co\n-0.002136 0.795987 0.351548 Co\n0.950220 0.487618 0.949658 Co\n0.931877 0.823429 0.043783 Co\n0.602175 0.213552 0.263492 Co\n0.078740 0.499306 0.446824 Co\n0.162423 0.271505 0.945965 Co\n0.241675 0.240993 0.625040 Co\n0.684060 0.750708 0.403960 Co\n0.352001 0.841767 0.374763 Co\n0.716359 0.405563 0.175630 Co\n0.410024 0.397967 0.503763 Co\n0.797306 0.058306 0.383516 Co\n0.960972 0.274905 0.259486 Co\n0.283852 0.317390 0.244515 Co\n0.983723 0.775976 0.752648 Co\n0.498420 0.664991 0.642514 Co\n0.906407 0.414463 0.123681 O\n0.821314 0.113965 0.593324 O\n0.319422 0.919806 0.913703 O\n0.105012 0.356377 0.332131 O\n0.625112 0.904708 0.006280 O\n0.652361 0.250176 0.071308 O\n0.146154 0.462001 0.947260 O\n0.754126 0.301580 0.336135 O\n0.188583 0.216161 0.117429 O\n0.539407 0.265349 0.565643 O\n0.537312 0.910311 0.397974 O\n0.293824 0.968858 0.204507 O\n0.142263 0.879655 0.426087 O\n0.676783 0.587744 0.260565 O\n0.557646 0.684639 0.822304 O\n0.035178 0.640273 0.589940 O\n0.699472 0.038115 0.229017 O\n0.817053 0.877830 0.460548 O\n0.423200 0.252047 0.350026 O\n0.562090 0.033552 0.739842 O\n0.360841 0.534162 0.672805 O\n0.128116 0.385190 0.580709 O\n0.254298 0.669728 0.006830 O\n0.360719 0.780121 0.564933 O\n-0.015967 0.257871 0.871225 O\n0.053761 0.604138 0.302345 O\n0.917653 0.987429 0.974396 O\n0.676837 0.593718 0.532864 O\n0.819189 0.454225 0.747774 O\n0.793227 0.795356 0.720836 O\n0.345324 0.537985 0.407798 O\n0.285246 0.205826 0.786112 O\n0.367383 0.453955 0.145723 O\n0.454796 0.749786 0.204949 O\n0.981037 0.107856 0.348523 O\n0.883919 0.777676 0.208941 O\n0.910753 0.676676 0.914429 O\n0.276413 0.082529 0.508079 O\n0.061192 0.939518 0.702073 O\n0.490595 0.390938 0.856715 O\n",
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"elements": [
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],
"chemical_system": "Co-O",
"density": 4.766298186484728,
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"updated_at": "2021-11-28T01:36:58.284000Z",
"spacegroup": 1
},
{
"id": "mp-1247691",
"created_at": "2022-09-04T14:42:24.583848Z",
"structure_string": "Sr4 Ca28 Ti8 Mn24 O80\n1.0\n11.113177 -0.039886 -0.194823\n-0.052143 15.752508 -0.004401\n-0.193325 0.000957 11.215865\nSr Ca Ti Mn O\n4 28 8 24 80\ndirect\n0.991048 0.119876 0.518988 Sr\n0.510673 0.376749 0.999802 Sr\n0.242103 0.390874 0.240197 Sr\n0.230937 0.120074 0.234406 Sr\n0.980457 0.117567 0.021143 Ca\n0.985670 0.619879 0.514496 Ca\n0.985250 0.620019 0.018039 Ca\n0.547242 0.127170 0.481430 Ca\n0.548874 0.125820 0.982219 Ca\n0.552069 0.628678 0.483192 Ca\n0.552136 0.628490 0.983904 Ca\n0.514889 0.373862 0.502652 Ca\n0.524484 0.870978 0.982224 Ca\n0.524533 0.870578 0.481397 Ca\n0.961053 0.391480 0.005691 Ca\n0.958138 0.390331 0.505392 Ca\n0.950711 0.877118 0.003407 Ca\n0.949235 0.878134 0.503177 Ca\n0.242715 0.395603 0.731685 Ca\n0.242768 0.884491 0.271307 Ca\n0.246615 0.883587 0.768732 Ca\n0.756263 0.385033 0.262604 Ca\n0.752035 0.380875 0.759842 Ca\n0.731382 0.863378 0.246375 Ca\n0.730518 0.865564 0.745674 Ca\n0.228697 0.115299 0.742326 Ca\n0.225150 0.622128 0.240724 Ca\n0.224214 0.621889 0.742398 Ca\n0.761281 0.127516 0.249884 Ca\n0.768133 0.125453 0.752920 Ca\n0.781363 0.621049 0.256451 Ca\n0.783944 0.621079 0.758794 Ca\n0.979386 0.992437 0.258180 Ti\n0.983616 0.992207 0.761911 Ti\n0.236846 0.974612 0.019659 Ti\n0.238111 0.973990 0.525093 Ti\n0.262183 0.236812 0.944095 Ti\n0.268566 0.239810 0.458753 Ti\n0.985939 0.255389 0.273070 Ti\n0.995176 0.255803 0.775684 Ti\n0.000311 0.500316 0.256300 Mn\n0.000695 0.498336 0.756040 Mn\n0.502794 0.991638 0.224612 Mn\n0.502809 0.993255 0.727445 Mn\n0.505639 0.499257 0.240544 Mn\n0.501160 0.497076 0.737495 Mn\n0.233509 0.520552 0.012563 Mn\n0.232111 0.519720 0.515465 Mn\n0.743130 0.000972 0.990134 Mn\n0.740307 0.002058 0.490998 Mn\n0.748967 0.503736 0.001727 Mn\n0.746204 0.503144 0.503137 Mn\n0.273175 0.737902 0.954393 Mn\n0.274842 0.737091 0.454875 Mn\n0.751772 0.249682 0.003677 Mn\n0.747855 0.249326 0.506810 Mn\n0.757784 0.749314 0.002263 Mn\n0.757344 0.749115 0.503706 Mn\n0.999366 0.756401 0.263613 Mn\n0.999311 0.756157 0.762651 Mn\n0.507932 0.256711 0.258901 Mn\n0.504074 0.252981 0.755944 Mn\n0.507278 0.744024 0.249524 Mn\n0.507904 0.743757 0.749930 Mn\n0.574960 0.245725 0.100349 O\n0.574033 0.251278 0.597618 O\n0.594959 0.759396 0.095297 O\n0.593692 0.758468 0.594925 O\n0.391677 0.192317 0.371236 O\n0.390187 0.183738 0.868462 O\n0.400984 0.672306 0.353527 O\n0.400866 0.673798 0.854829 O\n0.905130 0.234137 0.401465 O\n0.920812 0.230794 0.908913 O\n0.907626 0.740985 0.419186 O\n0.907377 0.739684 0.917937 O\n0.159886 0.250413 0.328539 O\n0.173611 0.255084 0.800530 O\n0.171578 0.754200 0.301442 O\n0.171245 0.754175 0.799283 O\n0.655397 0.228461 0.357108 O\n0.658353 0.230200 0.853916 O\n0.659891 0.728067 0.355131 O\n0.659762 0.726870 0.855127 O\n0.867053 0.267954 0.149623 O\n0.877451 0.264226 0.649822 O\n0.861032 0.781425 0.148001 O\n0.859560 0.782004 0.648574 O\n0.358055 0.515323 0.143479 O\n0.349217 0.515911 0.649387 O\n0.353498 0.021136 0.121423 O\n0.346105 0.018306 0.638634 O\n0.855408 0.483539 0.146973 O\n0.852289 0.481025 0.648596 O\n0.854849 0.975312 0.156182 O\n0.856912 0.978300 0.659474 O\n0.192246 0.007964 0.374824 O\n0.191616 0.005071 0.867921 O\n0.158404 0.510570 0.357747 O\n0.161384 0.506197 0.853358 O\n0.626490 0.035665 0.337953 O\n0.631377 0.033725 0.837549 O\n0.638252 0.526904 0.354761 O\n0.633838 0.522588 0.855690 O\n0.894043 0.010832 0.397613 O\n0.899053 0.011901 0.902766 O\n0.890296 0.513102 0.396735 O\n0.892714 0.515730 0.895455 O\n0.097980 0.478625 0.114071 O\n0.097390 0.472489 0.614094 O\n0.105440 0.969780 0.113984 O\n0.103665 0.964983 0.612700 O\n0.605797 0.500717 0.100722 O\n0.596877 0.496213 0.593063 O\n0.598323 0.989859 0.077835 O\n0.593383 0.990279 0.577891 O\n0.999034 0.370314 0.295364 O\n0.000305 0.369610 0.801312 O\n0.016296 0.880217 0.301829 O\n0.015095 0.878831 0.804116 O\n0.467744 0.381730 0.297489 O\n0.456173 0.377724 0.784584 O\n0.461459 0.870136 0.280989 O\n0.465959 0.870295 0.781987 O\n0.002080 0.119185 0.231526 O\n0.012687 0.115790 0.739014 O\n0.995909 0.636535 0.228152 O\n0.996686 0.636336 0.724234 O\n0.183115 0.159172 0.028361 O\n0.206306 0.160461 0.552520 O\n0.195773 0.645072 0.040511 O\n0.197804 0.643469 0.540847 O\n0.759985 0.124108 0.038261 O\n0.754747 0.124261 0.542213 O\n0.761593 0.630504 0.041333 O\n0.760748 0.628898 0.543154 O\n0.301324 0.340668 0.529413 O\n0.292981 0.331437 0.028886 O\n0.296904 0.866422 0.499439 O\n0.294270 0.866441 0.997491 O\n0.743062 0.372703 0.471712 O\n0.748640 0.372553 0.967944 O\n0.740013 0.877972 0.457030 O\n0.741558 0.876665 0.955384 O\n",
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"elements": [
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"Ca",
"Ti",
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"O"
],
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"density": 3.768090725100312,
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"volume_molar": 8.20866845993669,
"formula_full": "Sr4 Ca28 Ti8 Mn24 O80",
"formula_reduced": "SrCa7Ti2Mn6O20",
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"energy": -1144.26745219,
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"updated_at": "2021-11-28T01:35:47.115000Z",
"spacegroup": 1
},
{
"id": "mp-776633",
"created_at": "2022-09-04T14:42:09.849777Z",
"structure_string": "Zn9 Fe21 O40\n1.0\n4.278587 -4.261031 -0.001432\n-4.284330 -0.007403 -4.284571\n12.890925 17.095120 -12.862096\nZn Fe O\n9 21 40\ndirect\n0.250228 0.875640 0.125251 Zn\n0.749955 0.875192 0.125126 Zn\n0.049772 0.274360 0.324749 Zn\n0.550045 0.274808 0.324874 Zn\n0.850301 0.675386 0.526306 Zn\n0.749986 0.876376 0.624833 Zn\n0.650000 0.075000 0.725000 Zn\n0.449699 0.474614 0.923694 Zn\n0.550014 0.273624 0.825167 Zn\n0.350674 0.675796 0.025687 Fe\n0.000299 0.005622 0.001419 Fe\n0.249548 0.374485 0.125350 Fe\n0.050452 0.775515 0.324650 Fe\n0.696540 0.342653 0.048915 Fe\n0.494393 0.740318 0.248283 Fe\n0.150000 0.075000 0.225000 Fe\n0.603460 0.807347 0.401085 Fe\n0.805607 0.409682 0.201717 Fe\n0.350438 0.676436 0.525930 Fe\n0.105597 0.546063 0.651465 Fe\n0.299701 0.144378 0.448581 Fe\n0.949326 0.474204 0.424313 Fe\n0.194403 0.603937 0.798535 Fe\n0.394833 0.204428 0.599504 Fe\n0.849339 0.175929 0.525706 Fe\n0.150000 0.075000 0.725000 Fe\n0.450661 0.974071 0.924294 Fe\n0.650000 0.575000 0.725000 Fe\n0.905167 0.945572 0.850496 Fe\n0.949562 0.473564 0.924070 Fe\n0.066337 0.525043 0.075433 O\n0.532550 0.524899 0.074633 O\n0.334249 0.926366 0.274565 O\n0.440699 0.710933 0.170699 O\n0.058046 0.038329 0.078535 O\n0.960231 0.745257 0.175828 O\n0.233663 0.624957 0.374567 O\n0.433731 0.224992 0.175158 O\n0.866269 0.925008 0.274842 O\n0.145572 0.802770 0.474901 O\n0.538564 0.005526 0.073953 O\n0.339769 0.404743 0.274172 O\n0.142218 0.336606 0.474961 O\n0.051663 0.519683 0.572183 O\n0.241954 0.111671 0.371465 O\n0.767450 0.625101 0.375367 O\n0.648382 0.831904 0.479140 O\n0.965751 0.223634 0.175435 O\n0.859301 0.439067 0.279301 O\n0.347953 0.939894 0.772761 O\n0.761436 0.144474 0.376047 O\n0.546483 0.537616 0.572395 O\n0.034458 0.025768 0.572164 O\n0.669940 0.329171 0.474141 O\n0.467884 0.725638 0.677296 O\n0.947527 0.732478 0.678454 O\n0.852954 0.917392 0.771285 O\n0.248337 0.630317 0.877817 O\n0.157782 0.813394 0.975039 O\n0.549570 0.020542 0.571762 O\n0.352473 0.417522 0.771546 O\n0.447046 0.232608 0.678715 O\n0.154427 0.347230 0.975099 O\n0.832116 0.424362 0.772704 O\n0.630060 0.820829 0.975859 O\n0.952047 0.210106 0.677239 O\n0.753517 0.612384 0.877605 O\n0.265542 0.124232 0.877836 O\n0.750430 0.129458 0.878238 O\n0.651618 0.318096 0.970860 O\n",
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"elements": [
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],
"chemical_system": "Fe-O-Zn",
"density": 5.085927658905353,
"density_atomic": 0.08928001470550462,
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"volume_molar": 6.745228234856799,
"formula_full": "Zn9 Fe21 O40",
"formula_reduced": "Zn9Fe21O40",
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"energy": -501.54852021,
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"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -426.69252021,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 103.9998585,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:37.102000Z",
"spacegroup": 2
},
{
"id": "mp-558179",
"created_at": "2022-09-04T14:41:22.393477Z",
"structure_string": "Fe24 B8 O40\n1.0\n6.108592 0.000000 0.000000\n0.000000 9.456375 0.000000\n0.000000 0.000000 12.569573\nFe B O\n24 8 40\ndirect\n0.750000 0.496739 0.002246 Fe\n0.750000 0.003261 0.502246 Fe\n0.750000 0.255952 0.611243 Fe\n0.512156 0.000005 0.278051 Fe\n0.012156 0.999995 0.721949 Fe\n0.250000 0.259854 0.611692 Fe\n0.512156 0.499995 0.778051 Fe\n0.987844 0.499995 0.778051 Fe\n0.750000 0.244048 0.111243 Fe\n0.250000 0.240146 0.111692 Fe\n0.012156 0.500005 0.221949 Fe\n0.500000 0.500000 0.500000 Fe\n0.250000 0.996739 0.497754 Fe\n0.250000 0.503261 0.997754 Fe\n0.487844 0.999995 0.721949 Fe\n0.487844 0.500005 0.221949 Fe\n0.987844 0.000005 0.278051 Fe\n0.750000 0.740146 0.388308 Fe\n0.000000 0.500000 0.500000 Fe\n0.750000 0.759854 0.888308 Fe\n0.000000 0.000000 0.000000 Fe\n0.250000 0.755952 0.888757 Fe\n0.500000 0.000000 0.000000 Fe\n0.250000 0.744048 0.388757 Fe\n0.250000 0.270659 0.360435 B\n0.750000 0.222729 0.858504 B\n0.250000 0.777271 0.141496 B\n0.750000 0.770659 0.139565 B\n0.250000 0.722729 0.641496 B\n0.250000 0.229341 0.860435 B\n0.750000 0.729341 0.639565 B\n0.750000 0.277271 0.358504 B\n0.750000 0.350208 0.454470 O\n0.250000 0.630380 0.140861 O\n0.498407 0.896793 0.857195 O\n0.504275 0.890186 0.422336 O\n0.250000 0.650098 0.737143 O\n0.250000 0.375516 0.858620 O\n0.995725 0.609814 0.922336 O\n0.998407 0.396793 0.642805 O\n0.501593 0.396793 0.642805 O\n0.995725 0.890186 0.422336 O\n0.998407 0.103207 0.142805 O\n0.495725 0.390186 0.077664 O\n0.501593 0.103207 0.142805 O\n0.504275 0.609814 0.922336 O\n0.495725 0.109814 0.577664 O\n0.250000 0.156165 0.764609 O\n0.750000 0.653502 0.544916 O\n0.250000 0.343835 0.264609 O\n0.250000 0.850208 0.045530 O\n0.750000 0.624484 0.141380 O\n0.004275 0.390186 0.077664 O\n0.750000 0.149792 0.954470 O\n0.250000 0.649792 0.545530 O\n0.498407 0.603207 0.357195 O\n0.750000 0.875516 0.641380 O\n0.001593 0.896793 0.857195 O\n0.250000 0.346498 0.455084 O\n0.750000 0.843835 0.235391 O\n0.250000 0.153502 0.955084 O\n0.750000 0.130380 0.359139 O\n0.004275 0.109814 0.577664 O\n0.750000 0.846498 0.044916 O\n0.750000 0.656165 0.735391 O\n0.250000 0.869620 0.640861 O\n0.001593 0.603207 0.357195 O\n0.250000 0.849902 0.237143 O\n0.750000 0.349902 0.262857 O\n0.750000 0.369620 0.859139 O\n0.750000 0.150098 0.762857 O\n0.250000 0.124484 0.358620 O\n",
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}
]
}