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{
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"results": [
{
"id": "mp-720941",
"created_at": "2022-09-04T14:47:29.820079Z",
"structure_string": "K8 Ba8 Cr16 P24 O96\n1.0\n9.944789 0.000000 0.000000\n0.000000 9.942021 0.000000\n0.000000 0.024542 19.889674\nK Ba Cr P O\n8 8 16 24 96\ndirect\n0.933215 0.066903 0.408345 K\n0.703759 0.298576 0.023247 K\n0.065888 0.433688 0.157732 K\n0.067105 0.433648 0.658474 K\n0.567105 0.566352 0.341526 K\n0.565888 0.566312 0.842268 K\n0.203759 0.701424 0.976753 K\n0.433215 0.933097 0.591655 K\n0.931431 0.069205 0.909717 Ba\n0.294403 0.206620 0.272667 Ba\n0.296509 0.207120 0.772587 Ba\n0.705286 0.294863 0.522319 Ba\n0.205286 0.705137 0.477681 Ba\n0.796509 0.792880 0.227413 Ba\n0.794403 0.793380 0.727333 Ba\n0.431431 0.930795 0.090283 Ba\n0.086320 0.088532 0.082140 Cr\n0.087097 0.086521 0.581364 Cr\n0.648426 0.149761 0.198304 Cr\n0.646508 0.147174 0.698696 Cr\n0.353107 0.355175 0.949016 Cr\n0.353028 0.353094 0.448514 Cr\n0.912900 0.413547 0.331367 Cr\n0.913906 0.414899 0.831904 Cr\n0.413906 0.585101 0.168096 Cr\n0.412900 0.586453 0.668633 Cr\n0.853107 0.644825 0.050984 Cr\n0.853028 0.646906 0.551486 Cr\n0.146508 0.852826 0.301304 Cr\n0.148426 0.850239 0.801696 Cr\n0.586320 0.911468 0.917860 Cr\n0.587097 0.913479 0.418636 Cr\n0.274445 0.039954 0.938464 P\n0.274369 0.040240 0.438710 P\n0.959653 0.127645 0.237955 P\n0.959781 0.127734 0.737327 P\n0.627528 0.225715 0.354866 P\n0.626782 0.226718 0.855395 P\n0.373114 0.275277 0.104229 P\n0.372389 0.274369 0.604823 P\n0.040271 0.372470 0.487759 P\n0.040629 0.374171 0.988326 P\n0.725930 0.459224 0.188372 P\n0.725587 0.459696 0.688791 P\n0.225930 0.540776 0.811628 P\n0.225587 0.540304 0.311209 P\n0.540629 0.625829 0.011674 P\n0.540271 0.627530 0.512241 P\n0.873114 0.724723 0.895771 P\n0.872389 0.725631 0.395177 P\n0.126782 0.773282 0.144605 P\n0.127528 0.774285 0.645134 P\n0.459781 0.872266 0.262673 P\n0.459653 0.872355 0.762045 P\n0.774445 0.960046 0.061536 P\n0.774369 0.959760 0.561290 P\n0.422465 0.004997 0.951854 O\n0.422230 0.005453 0.451113 O\n0.198752 0.014827 0.005484 O\n0.197921 0.013158 0.505134 O\n0.052579 0.023364 0.272597 O\n0.051431 0.023381 0.773382 O\n0.702835 0.049403 0.113896 O\n0.705043 0.052418 0.613398 O\n0.652140 0.077708 0.372240 O\n0.654054 0.077421 0.872296 O\n0.812178 0.076268 0.245096 O\n0.812422 0.076126 0.745458 O\n0.994489 0.152090 0.163981 O\n0.994631 0.152295 0.663711 O\n0.259469 0.187452 0.913013 O\n0.259795 0.187961 0.413127 O\n0.240881 0.196339 0.118769 O\n0.239624 0.197764 0.618309 O\n0.475196 0.202322 0.151424 O\n0.476610 0.204795 0.651198 O\n0.013313 0.239629 0.526101 O\n0.014216 0.237644 0.024571 O\n0.576474 0.239524 0.781069 O\n0.575996 0.240169 0.281126 O\n0.421995 0.258097 0.030995 O\n0.423789 0.259721 0.531060 O\n0.986877 0.260302 0.276113 O\n0.986478 0.259260 0.776782 O\n0.521303 0.294647 0.899923 O\n0.523326 0.295082 0.401233 O\n0.760317 0.302034 0.368380 O\n0.762230 0.299397 0.867429 O\n0.740922 0.311930 0.164033 O\n0.740263 0.312059 0.663176 O\n0.005379 0.347895 0.413876 O\n0.005119 0.345709 0.913852 O\n0.188244 0.421746 0.995207 O\n0.187891 0.423761 0.495111 O\n0.347569 0.422031 0.122613 O\n0.347797 0.422180 0.622190 O\n0.295161 0.447557 0.363383 O\n0.295389 0.446256 0.862772 O\n0.948730 0.476980 0.022756 O\n0.947613 0.476621 0.522575 O\n0.801693 0.487223 0.255286 O\n0.802200 0.486879 0.755081 O\n0.577822 0.494649 0.201249 O\n0.577784 0.494425 0.701070 O\n0.077784 0.505575 0.298930 O\n0.077822 0.505351 0.798751 O\n0.302200 0.513121 0.244919 O\n0.301693 0.512777 0.744714 O\n0.448730 0.523020 0.977244 O\n0.447613 0.523379 0.477425 O\n0.795389 0.553744 0.137228 O\n0.795161 0.552443 0.636617 O\n0.847569 0.577969 0.877387 O\n0.847797 0.577820 0.377810 O\n0.688244 0.578254 0.004793 O\n0.687891 0.576239 0.504889 O\n0.505119 0.654291 0.086148 O\n0.505379 0.652105 0.586124 O\n0.240263 0.687941 0.336824 O\n0.240922 0.688070 0.835967 O\n0.262230 0.700603 0.132571 O\n0.260317 0.697966 0.631620 O\n0.021303 0.705353 0.100077 O\n0.023326 0.704918 0.598767 O\n0.486478 0.740740 0.223218 O\n0.486877 0.739698 0.723887 O\n0.921995 0.741903 0.969005 O\n0.923789 0.740279 0.468940 O\n0.076474 0.760476 0.218931 O\n0.075996 0.759831 0.718874 O\n0.514216 0.762356 0.975429 O\n0.513313 0.760371 0.473899 O\n0.976610 0.795205 0.348802 O\n0.975196 0.797678 0.848576 O\n0.740881 0.803661 0.881231 O\n0.739624 0.802236 0.381691 O\n0.759469 0.812548 0.086987 O\n0.759795 0.812039 0.586873 O\n0.494631 0.847705 0.336289 O\n0.494489 0.847910 0.836019 O\n0.312422 0.923874 0.254542 O\n0.312178 0.923732 0.754904 O\n0.154054 0.922579 0.127704 O\n0.152140 0.922292 0.627760 O\n0.202835 0.950597 0.886104 O\n0.205043 0.947582 0.386602 O\n0.551431 0.976619 0.226618 O\n0.552579 0.976636 0.727403 O\n0.698752 0.985173 0.994516 O\n0.697921 0.986842 0.494866 O\n0.922465 0.995003 0.048146 O\n0.922230 0.994547 0.548887 O\n",
"nsites": 152,
"nelements": 5,
"elements": [
"K",
"Ba",
"Cr",
"P",
"O"
],
"chemical_system": "Ba-Cr-K-O-P",
"density": 3.8189539469003804,
"density_atomic": 0.07729398060037779,
"volume": 1966.5179464085859,
"volume_molar": 7.791215710749105,
"formula_full": "K8 Ba8 Cr16 P24 O96",
"formula_reduced": "KBaCr2(PO4)3",
"formula_anonymous": "ABC2D3E12",
"energy": -1206.5577716599998,
"energy_per_atom": -7.937880076710525,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1108.62177166,
"band_gap": 2.7328,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 47.9992299,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:13.522000Z",
"spacegroup": 4
},
{
"id": "mp-1076186",
"created_at": "2022-09-04T14:47:24.253006Z",
"structure_string": "Ba12 Sr20 Ti28 Mn4 O80\n1.0\n0.003386 -0.004630 11.418504\n11.459440 -0.009003 0.003643\n-5.743576 16.009182 -5.717528\nBa Sr Ti Mn O\n12 20 28 4 80\ndirect\n0.309496 0.060915 0.122084 Ba\n0.310327 0.563540 0.122650 Ba\n0.808057 0.061914 0.123660 Ba\n0.805514 0.561324 0.120147 Ba\n0.188697 0.937413 0.379328 Ba\n0.192128 0.936242 0.884797 Ba\n0.687291 0.433947 0.880092 Ba\n0.058928 0.310927 0.123375 Ba\n0.058824 0.810356 0.121255 Ba\n0.559107 0.309285 0.122816 Ba\n0.558707 0.809036 0.120972 Ba\n0.938951 0.699389 0.883531 Ba\n0.303438 0.060131 0.604525 Sr\n0.306171 0.561349 0.608815 Sr\n0.802603 0.056168 0.605461 Sr\n0.800377 0.567735 0.605465 Sr\n0.194615 0.443167 0.386952 Sr\n0.192887 0.438361 0.888261 Sr\n0.691325 0.437551 0.384500 Sr\n0.690999 0.942194 0.383506 Sr\n0.695356 0.945119 0.894618 Sr\n0.053445 0.298686 0.608107 Sr\n0.056460 0.791555 0.604615 Sr\n0.551654 0.293847 0.607759 Sr\n0.550626 0.795135 0.602234 Sr\n0.440162 0.193117 0.383951 Sr\n0.443751 0.198826 0.892338 Sr\n0.439676 0.694811 0.382987 Sr\n0.445274 0.699841 0.889301 Sr\n0.944767 0.196120 0.386232 Sr\n0.946686 0.200327 0.892442 Sr\n0.942070 0.692335 0.385091 Sr\n0.998800 0.004068 0.002920 Ti\n0.998252 0.997880 0.497539 Ti\n0.002771 0.502048 0.006943 Ti\n0.002871 0.499459 0.502132 Ti\n0.499052 0.998700 0.998263 Ti\n0.501116 0.996883 0.496521 Ti\n0.494168 0.495671 0.993251 Ti\n0.501801 0.499341 0.501408 Ti\n0.251708 0.253504 0.005659 Ti\n0.252551 0.253484 0.502890 Ti\n0.248556 0.746496 0.997011 Ti\n0.251773 0.749942 0.500385 Ti\n0.749752 0.248801 0.001105 Ti\n0.749661 0.248569 0.496304 Ti\n0.746180 0.749512 0.996487 Ti\n0.749678 0.751452 0.496304 Ti\n0.123707 0.116268 0.254526 Ti\n0.106951 0.088605 0.744454 Ti\n0.125327 0.609653 0.254966 Ti\n0.619415 0.113265 0.253966 Ti\n0.601697 0.089275 0.747857 Ti\n0.621588 0.613086 0.254377 Ti\n0.377876 0.389517 0.256151 Ti\n0.370483 0.890510 0.252406 Ti\n0.870962 0.394047 0.255252 Ti\n0.857089 0.405722 0.740480 Ti\n0.872062 0.892451 0.253966 Ti\n0.846956 0.909768 0.747961 Ti\n0.118741 0.587059 0.746680 Mn\n0.601985 0.606722 0.746153 Mn\n0.354414 0.402130 0.747292 Mn\n0.369434 0.902495 0.746645 Mn\n0.121117 0.125064 0.494314 O\n0.120237 0.125596 0.994856 O\n0.122272 0.621667 0.491864 O\n0.121574 0.619589 0.994571 O\n0.624842 0.123021 0.495211 O\n0.621396 0.121998 0.996538 O\n0.621752 0.620752 0.488970 O\n0.619753 0.623639 0.995067 O\n0.122785 0.373537 0.999233 O\n0.130346 0.377906 0.506514 O\n0.123739 0.874800 0.001263 O\n0.129946 0.878253 0.510030 O\n0.623330 0.372543 0.001052 O\n0.632705 0.379198 0.511080 O\n0.625547 0.876210 0.003123 O\n0.628701 0.877707 0.504378 O\n0.375855 0.121587 0.493293 O\n0.371192 0.122882 0.993933 O\n0.371261 0.618146 0.488755 O\n0.372221 0.620085 0.995175 O\n0.871412 0.120089 0.492383 O\n0.871488 0.124355 0.997526 O\n0.873648 0.622701 0.494275 O\n0.871981 0.620898 0.994843 O\n0.373991 0.375284 0.001168 O\n0.381472 0.379981 0.507468 O\n0.376908 0.875409 0.001938 O\n0.378803 0.875748 0.504376 O\n0.874770 0.372937 0.998229 O\n0.880111 0.380671 0.509275 O\n0.872498 0.879410 0.003390 O\n0.881386 0.880198 0.509936 O\n0.063189 0.074343 0.132047 O\n0.072194 0.096802 0.638082 O\n0.062125 0.566169 0.129857 O\n0.076648 0.585460 0.626643 O\n0.564381 0.071684 0.132440 O\n0.572994 0.076144 0.633663 O\n0.566416 0.574728 0.135004 O\n0.568447 0.589503 0.623734 O\n0.437624 0.413590 0.373389 O\n0.437543 0.420318 0.873411 O\n0.441173 0.920289 0.372584 O\n0.442451 0.922590 0.869490 O\n0.937705 0.416767 0.373395 O\n0.933375 0.393891 0.845215 O\n0.932614 0.914824 0.373165 O\n0.922374 0.933038 0.863932 O\n0.312906 0.310629 0.130732 O\n0.324084 0.291631 0.624339 O\n0.315632 0.809922 0.130788 O\n0.326520 0.791918 0.626316 O\n0.814165 0.311159 0.132753 O\n0.832478 0.283710 0.639083 O\n0.815194 0.809213 0.133333 O\n0.813367 0.805743 0.634348 O\n0.188221 0.208314 0.372954 O\n0.184612 0.196502 0.852698 O\n0.182957 0.697941 0.373411 O\n0.193153 0.692763 0.870997 O\n0.688583 0.204997 0.374963 O\n0.684473 0.178730 0.864908 O\n0.690475 0.710657 0.372487 O\n0.685934 0.702886 0.872409 O\n0.493655 0.016759 0.260324 O\n0.439391 0.075543 0.746922 O\n0.492828 0.513905 0.261138 O\n0.428510 0.567647 0.748095 O\n0.993904 0.013658 0.259756 O\n0.948440 0.046653 0.746856 O\n0.985690 0.518473 0.257888 O\n0.933480 0.542050 0.736318 O\n0.240050 0.490898 0.259018 O\n0.176646 0.419407 0.747201 O\n0.248101 0.003666 0.255739 O\n0.187610 0.949630 0.737898 O\n0.740584 0.494466 0.261933 O\n0.701374 0.448644 0.737545 O\n0.742957 0.997271 0.260245 O\n0.679984 0.935567 0.746402 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Ba",
"Sr",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ba-Mn-O-Sr-Ti",
"density": 4.948783324701604,
"density_atomic": 0.06877111635709675,
"volume": 2093.902318704182,
"volume_molar": 8.756787847865947,
"formula_full": "Ba12 Sr20 Ti28 Mn4 O80",
"formula_reduced": "Ba3Sr5Ti7MnO20",
"formula_anonymous": "AB3C5D7E20",
"energy": -1170.34379454,
"energy_per_atom": -8.127387462083334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -1108.71179454,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 30.9427766,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:05.059000Z",
"spacegroup": 1
},
{
"id": "mp-729062",
"created_at": "2022-09-04T14:45:21.498817Z",
"structure_string": "Mg28 Si32 O96\n1.0\n5.341044 0.000000 0.000000\n0.000000 18.281548 0.000000\n0.000000 0.000000 18.830370\nMg Si O\n28 32 96\ndirect\n0.607857 0.657415 0.124941 Mg\n0.892143 0.842585 0.624941 Mg\n0.392143 0.157415 0.875059 Mg\n0.107857 0.342585 0.375059 Mg\n0.392143 0.342585 0.875059 Mg\n0.107857 0.157415 0.375059 Mg\n0.607857 0.842585 0.124941 Mg\n0.892143 0.657415 0.624941 Mg\n0.107211 0.570943 0.124610 Mg\n0.392789 0.929057 0.624610 Mg\n0.892789 0.070943 0.875390 Mg\n0.607211 0.429057 0.375390 Mg\n0.892789 0.429057 0.875390 Mg\n0.607211 0.070943 0.375390 Mg\n0.107211 0.929057 0.124610 Mg\n0.392789 0.570943 0.624610 Mg\n0.108815 0.750000 0.126105 Mg\n0.391185 0.750000 0.626105 Mg\n0.891185 0.250000 0.873895 Mg\n0.608815 0.250000 0.373895 Mg\n0.608511 0.492537 0.125500 Mg\n0.891489 0.007463 0.625500 Mg\n0.391489 0.992537 0.874500 Mg\n0.108511 0.507463 0.374500 Mg\n0.391489 0.507463 0.874500 Mg\n0.108511 0.992537 0.374500 Mg\n0.608511 0.007463 0.125500 Mg\n0.891489 0.492537 0.625500 Mg\n0.427773 0.334379 0.231740 Si\n0.072227 0.165621 0.731740 Si\n0.572227 0.834379 0.768260 Si\n0.927773 0.665621 0.268260 Si\n0.572227 0.665621 0.768260 Si\n0.927773 0.834379 0.268260 Si\n0.427773 0.165621 0.231740 Si\n0.072227 0.334379 0.731740 Si\n0.725127 0.333450 0.017281 Si\n0.774873 0.166550 0.517281 Si\n0.274873 0.833450 0.982719 Si\n0.225127 0.666550 0.482719 Si\n0.274873 0.666550 0.982719 Si\n0.225127 0.833450 0.482719 Si\n0.725127 0.166550 0.017281 Si\n0.774873 0.333450 0.517281 Si\n0.930362 0.420506 0.227385 Si\n0.569638 0.079494 0.727385 Si\n0.069638 0.920506 0.772615 Si\n0.430362 0.579494 0.272615 Si\n0.069638 0.579494 0.772615 Si\n0.430362 0.920506 0.272615 Si\n0.930362 0.079494 0.227385 Si\n0.569638 0.420506 0.727385 Si\n0.225257 0.418315 0.024270 Si\n0.274743 0.081685 0.524270 Si\n0.774743 0.918315 0.975730 Si\n0.725257 0.581685 0.475730 Si\n0.774743 0.581685 0.975730 Si\n0.725257 0.918315 0.475730 Si\n0.225257 0.081685 0.024270 Si\n0.274743 0.418315 0.524270 Si\n0.056328 0.338229 0.818386 O\n0.443672 0.161771 0.318386 O\n0.943672 0.838229 0.181614 O\n0.556328 0.661771 0.681614 O\n0.943672 0.661771 0.181614 O\n0.556328 0.838229 0.681614 O\n0.056328 0.161771 0.818386 O\n0.443672 0.338229 0.318386 O\n0.269595 0.661900 0.069430 O\n0.230405 0.838100 0.569430 O\n0.730405 0.161900 0.930570 O\n0.769595 0.338100 0.430570 O\n0.730405 0.338100 0.930570 O\n0.769595 0.161900 0.430570 O\n0.269595 0.838100 0.069430 O\n0.230405 0.661900 0.569430 O\n0.435363 0.574480 0.185350 O\n0.064637 0.925520 0.685350 O\n0.564637 0.074480 0.814650 O\n0.935363 0.425520 0.314650 O\n0.564637 0.425520 0.814650 O\n0.935363 0.074480 0.314650 O\n0.435363 0.925520 0.185350 O\n0.064637 0.574480 0.685350 O\n0.776155 0.573857 0.063286 O\n0.723845 0.926143 0.563286 O\n0.223845 0.073857 0.936714 O\n0.276155 0.426143 0.436714 O\n0.223845 0.426143 0.936714 O\n0.276155 0.073857 0.436714 O\n0.776155 0.926143 0.063286 O\n0.723845 0.573857 0.563286 O\n0.462212 0.750000 0.171569 O\n0.037788 0.750000 0.671569 O\n0.537788 0.250000 0.828431 O\n0.962212 0.250000 0.328431 O\n0.244439 0.250000 0.920685 O\n0.255561 0.250000 0.420685 O\n0.755561 0.750000 0.079315 O\n0.744439 0.750000 0.579315 O\n0.923170 0.497369 0.185660 O\n0.576830 0.002631 0.685660 O\n0.076830 0.997369 0.814340 O\n0.423170 0.502631 0.314340 O\n0.076830 0.502631 0.814340 O\n0.423170 0.997369 0.314340 O\n0.923170 0.002631 0.185660 O\n0.576830 0.497369 0.685660 O\n0.292390 0.491903 0.067700 O\n0.207610 0.008097 0.567700 O\n0.707610 0.991903 0.932300 O\n0.792390 0.508097 0.432300 O\n0.707610 0.508097 0.932300 O\n0.792390 0.991903 0.432300 O\n0.292390 0.008097 0.067700 O\n0.207610 0.491903 0.567700 O\n0.657017 0.384908 0.198438 O\n0.842983 0.115092 0.698438 O\n0.342983 0.884908 0.801562 O\n0.157017 0.615092 0.301562 O\n0.342983 0.615092 0.801562 O\n0.157017 0.884908 0.301562 O\n0.657017 0.115092 0.198438 O\n0.842983 0.384908 0.698438 O\n0.944756 0.387797 0.049198 O\n0.555244 0.112203 0.549198 O\n0.055244 0.887797 0.950802 O\n0.444756 0.612203 0.450802 O\n0.055244 0.612203 0.950802 O\n0.444756 0.887797 0.450802 O\n0.944756 0.112203 0.049198 O\n0.555244 0.387797 0.549198 O\n0.163054 0.132479 0.202454 O\n0.336946 0.367521 0.702454 O\n0.836946 0.632479 0.797546 O\n0.663054 0.867521 0.297546 O\n0.836946 0.867521 0.797546 O\n0.663054 0.632479 0.297546 O\n0.163054 0.367521 0.202454 O\n0.336946 0.132479 0.702454 O\n0.450518 0.359873 0.046797 O\n0.049482 0.140127 0.546797 O\n0.549482 0.859873 0.953203 O\n0.950518 0.640127 0.453203 O\n0.549482 0.640127 0.953203 O\n0.950518 0.859873 0.453203 O\n0.450518 0.140127 0.046797 O\n0.049482 0.359873 0.546797 O\n0.458480 0.250000 0.204293 O\n0.041520 0.250000 0.704293 O\n0.541520 0.750000 0.795707 O\n0.958480 0.750000 0.295707 O\n0.776711 0.250000 0.044605 O\n0.723289 0.250000 0.544605 O\n0.223289 0.750000 0.955395 O\n0.276711 0.750000 0.455395 O\n",
"nsites": 156,
"nelements": 3,
"elements": [
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],
"chemical_system": "Mg-O-Si",
"density": 2.813452714446362,
"density_atomic": 0.08484507188071996,
"volume": 1838.6453867269238,
"volume_molar": 7.097808542688571,
"formula_full": "Mg28 Si32 O96",
"formula_reduced": "Mg7(SiO3)8",
"formula_anonymous": "A7B8C24",
"energy": -1174.68103201,
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"updated_at": "2021-11-28T01:37:05.428000Z",
"spacegroup": 62
},
{
"id": "mp-1196318",
"created_at": "2022-09-04T14:46:34.760917Z",
"structure_string": "Cs8 Li12 B12 P24 Pb8 O96\n1.0\n12.954850 0.000000 0.000000\n0.000000 12.954850 0.000000\n0.000000 0.000000 12.954850\nCs Li B P Pb O\n8 12 12 24 8 96\ndirect\n0.648664 0.351336 0.851336 Cs\n0.148664 0.148664 0.148664 Cs\n0.851336 0.648664 0.351336 Cs\n0.351336 0.851336 0.648664 Cs\n0.651902 0.848098 0.151902 Cs\n0.848098 0.151902 0.651902 Cs\n0.348098 0.348098 0.348098 Cs\n0.151902 0.651902 0.848098 Cs\n0.696146 0.561909 0.099786 Li\n0.900214 0.196146 0.938091 Li\n0.061909 0.400214 0.303854 Li\n0.196146 0.938091 0.900214 Li\n0.400214 0.303854 0.061909 Li\n0.561909 0.099786 0.696146 Li\n0.303854 0.061909 0.400214 Li\n0.099786 0.696146 0.561909 Li\n0.938091 0.900214 0.196146 Li\n0.803854 0.438091 0.599786 Li\n0.599786 0.803854 0.438091 Li\n0.438091 0.599786 0.803854 Li\n0.646681 0.132054 0.118469 B\n0.881531 0.146681 0.367946 B\n0.632054 0.381531 0.353319 B\n0.146681 0.367946 0.881531 B\n0.381531 0.353319 0.632054 B\n0.132054 0.118469 0.646681 B\n0.353319 0.632054 0.381531 B\n0.118469 0.646681 0.132054 B\n0.367946 0.881531 0.146681 B\n0.853319 0.867946 0.618469 B\n0.618469 0.853319 0.867946 B\n0.867946 0.618469 0.853319 B\n0.946063 0.414498 0.816698 P\n0.183302 0.446063 0.085502 P\n0.914498 0.683302 0.053937 P\n0.446063 0.085502 0.183302 P\n0.683302 0.053937 0.914498 P\n0.414498 0.816698 0.946063 P\n0.053937 0.914498 0.683302 P\n0.816698 0.946063 0.414498 P\n0.085502 0.183302 0.446063 P\n0.553937 0.585502 0.316698 P\n0.316698 0.553937 0.585502 P\n0.585502 0.316698 0.553937 P\n0.621585 0.346208 0.137578 P\n0.862422 0.121585 0.153792 P\n0.846208 0.362422 0.378415 P\n0.121585 0.153792 0.862422 P\n0.362422 0.378415 0.846208 P\n0.346208 0.137578 0.621585 P\n0.378415 0.846208 0.362422 P\n0.137578 0.621585 0.346208 P\n0.153792 0.862422 0.121585 P\n0.878415 0.653792 0.637578 P\n0.637578 0.878415 0.653792 P\n0.653792 0.637578 0.878415 P\n0.596179 0.596179 0.596179 Pb\n0.403821 0.096179 0.903821 Pb\n0.096179 0.903821 0.403821 Pb\n0.903821 0.403821 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O\n0.607937 0.600780 0.981376 O\n",
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"elements": [
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"B",
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],
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"volume_molar": 8.183292715443935,
"formula_full": "Cs8 Li12 B12 P24 Pb8 O96",
"formula_reduced": "Cs2Li3B3P6(PbO12)2",
"formula_anonymous": "A2B2C3D3E6F24",
"energy": -1175.08617637,
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"updated_at": "2021-11-28T01:37:43.446000Z",
"spacegroup": 198
},
{
"id": "mp-1247628",
"created_at": "2022-09-04T14:39:48.225308Z",
"structure_string": "Ca32 Ti4 Mn28 O92\n1.0\n10.893259 -0.006661 -0.023595\n-0.009164 15.319420 -0.004668\n-0.023141 -0.003360 10.752811\nCa Ti Mn O\n32 4 28 92\ndirect\n0.019292 0.118138 0.506627 Ca\n0.012472 0.118706 0.994458 Ca\n0.020227 0.625658 0.497548 Ca\n0.021732 0.625734 0.994204 Ca\n0.526397 0.129296 0.504486 Ca\n0.535537 0.122348 0.973348 Ca\n0.525827 0.625080 0.498597 Ca\n0.522100 0.624678 0.993945 Ca\n0.492875 0.384554 0.996102 Ca\n0.478736 0.384684 0.508575 Ca\n0.487999 0.867387 0.995297 Ca\n0.481385 0.864774 0.514872 Ca\n0.967519 0.384640 0.999083 Ca\n0.975769 0.380170 0.507318 Ca\n0.974099 0.871851 0.004017 Ca\n0.972522 0.872740 0.508019 Ca\n0.230317 0.389976 0.253944 Ca\n0.225020 0.378958 0.729682 Ca\n0.228043 0.870357 0.245617 Ca\n0.228041 0.870389 0.744434 Ca\n0.730596 0.384592 0.244956 Ca\n0.727766 0.380271 0.748096 Ca\n0.732153 0.866444 0.246043 Ca\n0.727603 0.871589 0.745803 Ca\n0.241448 0.119704 0.264126 Ca\n0.270921 0.117964 0.732068 Ca\n0.273902 0.626586 0.256345 Ca\n0.271158 0.624270 0.755749 Ca\n0.774227 0.117576 0.252130 Ca\n0.775188 0.123658 0.756620 Ca\n0.771718 0.625014 0.255885 Ca\n0.772074 0.625906 0.754086 Ca\n0.996944 0.993585 0.250874 Ti\n0.251442 0.995486 0.995493 Ti\n0.257728 0.245230 0.963630 Ti\n0.985984 0.250946 0.269199 Ti\n0.995306 0.997604 0.751820 Mn\n-0.000021 0.502577 0.249429 Mn\n0.000993 0.500774 0.750125 Mn\n0.507427 0.986962 0.242609 Mn\n0.501745 0.998853 0.747447 Mn\n0.499428 0.503831 0.251612 Mn\n0.500064 0.501464 0.750342 Mn\n0.242150 0.993361 0.504973 Mn\n0.249766 0.501734 0.003940 Mn\n0.250635 0.503194 0.500400 Mn\n0.749596 0.998196 0.996580 Mn\n0.746350 0.000655 0.501966 Mn\n0.748912 0.503150 0.000824 Mn\n0.751035 0.500436 0.500321 Mn\n0.251811 0.250872 0.492846 Mn\n0.250534 0.747882 0.002092 Mn\n0.250353 0.748981 0.500045 Mn\n0.750846 0.250260 0.998721 Mn\n0.749025 0.250194 0.505946 Mn\n0.750177 0.748882 0.000529 Mn\n0.750709 0.749150 0.499991 Mn\n0.995160 0.251185 0.744024 Mn\n0.000712 0.747377 0.250401 Mn\n0.000799 0.749667 0.750608 Mn\n0.518893 0.256276 0.260568 Mn\n0.505210 0.250570 0.742731 Mn\n0.499524 0.747883 0.251805 Mn\n0.500033 0.747672 0.751223 Mn\n0.098368 0.266403 0.598864 O\n0.106004 0.771945 0.104912 O\n0.106154 0.772572 0.603195 O\n0.589370 0.259446 0.100545 O\n0.598041 0.269539 0.593606 O\n0.607304 0.772147 0.108870 O\n0.607879 0.765708 0.606616 O\n0.399543 0.210432 0.362255 O\n0.405614 0.231088 0.890677 O\n0.396231 0.726337 0.397515 O\n0.396887 0.730682 0.898039 O\n0.897438 0.229688 0.406826 O\n0.900648 0.234205 0.903824 O\n0.896836 0.729926 0.395591 O\n0.895791 0.730068 0.896196 O\n0.150348 0.242811 0.337984 O\n0.145330 0.229908 0.843169 O\n0.147002 0.730440 0.351625 O\n0.147650 0.730858 0.853292 O\n0.656088 0.222479 0.352716 O\n0.650104 0.228895 0.849682 O\n0.646504 0.728580 0.353905 O\n0.644805 0.729032 0.855956 O\n0.353252 0.266121 0.641581 O\n0.357716 0.773072 0.145977 O\n0.354918 0.769320 0.646066 O\n0.858931 0.271428 0.145465 O\n0.848226 0.273779 0.651150 O\n0.857326 0.769896 0.144920 O\n0.856672 0.771320 0.645269 O\n0.356760 0.484607 0.148388 O\n0.355407 0.481795 0.645268 O\n0.353549 0.998000 0.163869 O\n0.353904 0.980528 0.644821 O\n0.855738 0.481187 0.145272 O\n0.856623 0.478791 0.645410 O\n0.851858 0.981402 0.145706 O\n0.850688 0.977378 0.648462 O\n0.140308 0.010219 0.359287 O\n0.145448 0.025184 0.861353 O\n0.147611 0.520380 0.351313 O\n0.148984 0.514520 0.853365 O\n0.625626 0.029809 0.355422 O\n0.648181 0.020261 0.849069 O\n0.646746 0.519315 0.353688 O\n0.645345 0.521004 0.855277 O\n0.394449 0.021595 0.897233 O\n0.396181 0.522977 0.397574 O\n0.396817 0.513503 0.898826 O\n0.887694 0.020865 0.393922 O\n0.894991 0.016737 0.898873 O\n0.898192 0.518404 0.396162 O\n0.896328 0.517892 0.897161 O\n0.102361 0.481544 0.104735 O\n0.106372 0.479967 0.603432 O\n0.107072 0.984668 0.107851 O\n0.096746 0.981125 0.612073 O\n0.606890 0.481762 0.108316 O\n0.607466 0.482139 0.605167 O\n0.601791 0.986254 0.093724 O\n0.597448 0.980924 0.597817 O\n0.010837 0.376279 0.278466 O\n0.012771 0.374962 0.787072 O\n0.004822 0.872565 0.285521 O\n0.012476 0.874720 0.792184 O\n0.498530 0.377758 0.284984 O\n0.509379 0.374999 0.781712 O\n0.507800 0.871826 0.299462 O\n0.509227 0.874336 0.783642 O\n0.490831 0.124396 0.714344 O\n0.490964 0.627318 0.208961 O\n0.488614 0.624624 0.714126 O\n0.999288 0.130219 0.215716 O\n0.986477 0.125183 0.714655 O\n0.988694 0.625375 0.209011 O\n0.991171 0.624982 0.713101 O\n0.233235 0.150955 0.062150 O\n0.248449 0.120218 0.515949 O\n0.239578 0.627551 0.039162 O\n0.236669 0.626142 0.540416 O\n0.744680 0.124829 0.037473 O\n0.740875 0.125733 0.543902 O\n0.740369 0.625881 0.039734 O\n0.744985 0.624524 0.537887 O\n0.264917 0.376632 0.464399 O\n0.255164 0.358535 0.012979 O\n0.268469 0.874563 0.458117 O\n0.263076 0.878823 0.967856 O\n0.758446 0.373984 0.459823 O\n0.748855 0.375390 0.966043 O\n0.755413 0.875592 0.460782 O\n0.755666 0.874507 0.961945 O\n",
"nsites": 156,
"nelements": 4,
"elements": [
"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Ti",
"density": 4.149651448493413,
"density_atomic": 0.08693700175587253,
"volume": 1794.4028071966757,
"volume_molar": 6.927016849408667,
"formula_full": "Ca32 Ti4 Mn28 O92",
"formula_reduced": "Ca8TiMn7O23",
"formula_anonymous": "AB7C8D23",
"energy": -1219.15139946,
"energy_per_atom": -7.815073073461538,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1109.24339946,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 91.9999995,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.900000Z",
"spacegroup": 1
},
{
"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-1099889",
"created_at": "2022-09-04T14:48:08.293019Z",
"structure_string": "Sr28 Ca4 Ti28 Mn4 O80\n1.0\n0.000612 -0.000690 11.236240\n11.367582 -0.001485 0.000523\n-5.686579 15.773797 -5.619026\nSr Ca Ti Mn O\n28 4 28 4 80\ndirect\n0.304451 0.060056 0.606843 Sr\n0.306340 0.559654 0.608926 Sr\n0.802956 0.055747 0.607674 Sr\n0.810224 0.564338 0.120333 Sr\n0.804775 0.567469 0.609528 Sr\n0.190497 0.437475 0.381822 Sr\n0.196461 0.438484 0.890158 Sr\n0.192704 0.936687 0.382503 Sr\n0.201276 0.937312 0.895271 Sr\n0.692225 0.436560 0.382836 Sr\n0.693385 0.437868 0.891939 Sr\n0.690771 0.937356 0.380219 Sr\n0.698435 0.942359 0.894004 Sr\n0.061639 0.311698 0.121671 Sr\n0.056365 0.299284 0.610033 Sr\n0.055359 0.791640 0.604001 Sr\n0.562301 0.308272 0.120810 Sr\n0.551766 0.298838 0.610862 Sr\n0.560579 0.806462 0.118880 Sr\n0.551938 0.798329 0.606412 Sr\n0.444116 0.196019 0.384287 Sr\n0.447346 0.204142 0.894875 Sr\n0.440996 0.693918 0.379067 Sr\n0.448221 0.702668 0.892702 Sr\n0.938332 0.190628 0.381148 Sr\n0.945219 0.198611 0.894118 Sr\n0.939107 0.691696 0.378451 Sr\n0.944836 0.709133 0.890694 Sr\n0.313611 0.063997 0.111934 Ca\n0.320308 0.567490 0.113017 Ca\n0.804289 0.061663 0.113117 Ca\n0.063060 0.791871 0.109912 Ca\n0.007904 0.005341 0.007710 Ti\n0.998607 0.996756 0.494392 Ti\n0.005634 0.502274 0.004618 Ti\n0.000463 0.497532 0.499600 Ti\n0.504193 0.002401 0.002955 Ti\n0.499160 0.998194 0.496169 Ti\n0.503019 0.501133 0.000701 Ti\n0.501922 0.500736 0.500659 Ti\n0.255008 0.253388 0.007880 Ti\n0.251486 0.250099 0.500341 Ti\n0.251784 0.749250 0.001096 Ti\n0.250065 0.748630 0.497582 Ti\n0.754647 0.250186 0.004854 Ti\n0.748638 0.247640 0.497202 Ti\n0.756217 0.751460 0.002720 Ti\n0.749009 0.749700 0.496014 Ti\n0.113929 0.099281 0.246144 Ti\n0.105934 0.084883 0.750689 Ti\n0.120963 0.611598 0.248962 Ti\n0.612500 0.114081 0.248563 Ti\n0.601400 0.098264 0.750756 Ti\n0.619694 0.619712 0.248521 Ti\n0.375686 0.390192 0.249565 Ti\n0.365342 0.885580 0.245992 Ti\n0.866401 0.385540 0.250067 Ti\n0.855157 0.409518 0.751375 Ti\n0.864647 0.888053 0.247247 Ti\n0.855504 0.895524 0.750879 Ti\n0.114919 0.595130 0.750657 Mn\n0.608756 0.610570 0.751861 Mn\n0.360388 0.406076 0.750934 Mn\n0.361519 0.899016 0.750550 Mn\n0.122745 0.122165 0.492932 O\n0.124437 0.121273 0.991825 O\n0.119918 0.618984 0.487819 O\n0.121109 0.622235 0.992602 O\n0.623421 0.123745 0.497302 O\n0.624573 0.122522 0.996728 O\n0.621661 0.621236 0.491650 O\n0.626397 0.625401 0.997172 O\n0.132619 0.379818 0.009890 O\n0.127269 0.374240 0.502290 O\n0.135105 0.881486 0.014328 O\n0.128352 0.877472 0.505821 O\n0.633891 0.380420 0.012695 O\n0.630564 0.378720 0.509296 O\n0.638768 0.886818 0.016552 O\n0.627015 0.877373 0.504323 O\n0.370861 0.119913 0.490474 O\n0.373073 0.121420 0.995072 O\n0.369417 0.618282 0.486020 O\n0.372783 0.620221 0.994534 O\n0.872471 0.121112 0.494989 O\n0.875455 0.121489 0.998892 O\n0.871368 0.619674 0.490574 O\n0.875068 0.621620 0.992768 O\n0.379983 0.381100 0.011196 O\n0.376039 0.375614 0.499618 O\n0.382033 0.883331 0.014181 O\n0.376148 0.876486 0.502057 O\n0.881663 0.378282 0.008367 O\n0.877486 0.377898 0.506771 O\n0.890144 0.884651 0.018265 O\n0.878196 0.877679 0.503692 O\n0.083326 0.095651 0.133363 O\n0.080014 0.091838 0.643042 O\n0.066973 0.587385 0.129654 O\n0.070309 0.582632 0.626270 O\n0.561500 0.085312 0.129521 O\n0.565738 0.079728 0.633742 O\n0.560778 0.583518 0.127923 O\n0.561011 0.581869 0.623394 O\n0.441526 0.414815 0.367250 O\n0.448674 0.417363 0.876123 O\n0.434797 0.924579 0.367885 O\n0.442514 0.916589 0.874222 O\n0.934040 0.412373 0.369080 O\n0.937827 0.398274 0.858407 O\n0.938148 0.925291 0.369154 O\n0.936425 0.922420 0.870346 O\n0.313194 0.286648 0.130700 O\n0.323077 0.296170 0.624229 O\n0.313282 0.783824 0.128713 O\n0.320770 0.794247 0.626827 O\n0.817635 0.287209 0.132187 O\n0.829817 0.292221 0.644526 O\n0.822558 0.793211 0.131137 O\n0.819995 0.805479 0.632635 O\n0.184563 0.194139 0.364205 O\n0.189900 0.200285 0.857713 O\n0.182359 0.704497 0.368355 O\n0.192388 0.709202 0.874444 O\n0.678323 0.195538 0.371876 O\n0.686870 0.196790 0.868421 O\n0.680365 0.700760 0.369608 O\n0.695977 0.715061 0.879066 O\n0.457916 0.024322 0.241213 O\n0.437369 0.071417 0.751311 O\n0.474967 0.516350 0.241525 O\n0.429479 0.575651 0.751632 O\n0.959628 0.032912 0.240642 O\n0.943529 0.053656 0.751647 O\n0.986384 0.506149 0.247660 O\n0.929573 0.551614 0.750969 O\n0.233710 0.482010 0.250669 O\n0.178602 0.426487 0.750415 O\n0.204867 0.955804 0.241053 O\n0.174828 0.936769 0.750165 O\n0.738374 0.496601 0.248989 O\n0.696262 0.444116 0.751845 O\n0.726437 0.990211 0.249771 O\n0.690991 0.952870 0.750479 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr-Ti",
"density": 4.495118423487425,
"density_atomic": 0.07147712834042573,
"volume": 2014.630460728192,
"volume_molar": 8.425269592978351,
"formula_full": "Sr28 Ca4 Ti28 Mn4 O80",
"formula_reduced": "Sr7CaTi7MnO20",
"formula_anonymous": "ABC7D7E20",
"energy": -1172.49426159,
"energy_per_atom": -8.142321261041666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1110.86226159,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 39.9610046,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:27.846000Z",
"spacegroup": 1
},
{
"id": "mp-1247623",
"created_at": "2022-09-04T14:43:00.625730Z",
"structure_string": "Sr4 Ca28 Mn28 Cr4 O96\n1.0\n10.849965 0.001540 -0.002151\n0.002155 15.192027 -0.000790\n-0.002124 -0.000558 10.709959\nSr Ca Mn Cr O\n4 28 28 4 96\ndirect\n0.017212 0.124856 0.497031 Sr\n0.483082 0.375347 0.002572 Sr\n0.231907 0.375779 0.246787 Sr\n0.268526 0.124609 0.253845 Sr\n0.020265 0.124841 0.995335 Ca\n0.022641 0.625062 0.495208 Ca\n0.022513 0.625078 0.995918 Ca\n0.522575 0.124907 0.496228 Ca\n0.523845 0.124846 0.994510 Ca\n0.522639 0.625119 0.495583 Ca\n0.522481 0.625199 0.995678 Ca\n0.478221 0.374799 0.505526 Ca\n0.478208 0.874721 0.004138 Ca\n0.477645 0.875179 0.504777 Ca\n0.977409 0.375374 0.004026 Ca\n0.977061 0.375486 0.504873 Ca\n0.977152 0.874619 0.004263 Ca\n0.977540 0.874520 0.504465 Ca\n0.227494 0.375579 0.744058 Ca\n0.227885 0.874227 0.246194 Ca\n0.227724 0.874410 0.744924 Ca\n0.728337 0.374993 0.246493 Ca\n0.727629 0.374661 0.744923 Ca\n0.727180 0.875007 0.245667 Ca\n0.727285 0.875322 0.745268 Ca\n0.273260 0.124810 0.754617 Ca\n0.272469 0.625304 0.254203 Ca\n0.272830 0.625213 0.754664 Ca\n0.770046 0.124938 0.253781 Ca\n0.771743 0.125022 0.754717 Ca\n0.772553 0.625004 0.254311 Ca\n0.772441 0.624960 0.754526 Ca\n-0.000010 0.999395 0.751257 Mn\n0.999099 0.500772 0.250086 Mn\n0.999861 0.500240 0.749931 Mn\n0.500772 0.999256 0.250297 Mn\n0.500232 -0.000040 0.750211 Mn\n0.501541 0.501533 0.250770 Mn\n0.500021 0.500652 0.748480 Mn\n0.250801 0.998928 0.500919 Mn\n0.249317 0.501327 0.998729 Mn\n0.249882 0.500811 0.501444 Mn\n0.749653 0.999491 0.999711 Mn\n0.748689 0.999299 0.499893 Mn\n0.751348 0.500840 0.000335 Mn\n0.749984 0.500277 0.500326 Mn\n0.250454 0.250412 0.502266 Mn\n0.250041 0.749946 0.999710 Mn\n0.250170 0.749887 0.500015 Mn\n0.750866 0.249549 0.000150 Mn\n0.748743 0.250470 0.500134 Mn\n0.750115 0.750088 0.999886 Mn\n0.749884 0.749918 0.500133 Mn\n0.999788 0.250473 0.751194 Mn\n0.999896 0.749715 0.249982 Mn\n0.999967 0.749863 0.749993 Mn\n0.501995 0.249048 0.250757 Mn\n0.500136 0.249210 0.748761 Mn\n0.500282 0.750155 0.250227 Mn\n0.500097 0.750113 0.750041 Mn\n0.997702 0.997905 0.248710 Cr\n0.250058 0.998771 0.998122 Cr\n0.248994 0.249695 0.997156 Cr\n0.996798 0.251535 0.248816 Cr\n0.102530 0.267511 0.104107 O\n0.104815 0.271439 0.605629 O\n0.104077 0.770819 0.102986 O\n0.103937 0.770263 0.603068 O\n0.608800 0.266866 0.107197 O\n0.604371 0.269740 0.602410 O\n0.603993 0.770290 0.103006 O\n0.603972 0.770260 0.603026 O\n0.397666 0.232071 0.397912 O\n0.396181 0.229240 0.894277 O\n0.396032 0.729609 0.396969 O\n0.396183 0.729677 0.896934 O\n0.889638 0.232709 0.391630 O\n0.896054 0.230327 0.897885 O\n0.896071 0.729795 0.397072 O\n0.896161 0.729726 0.897004 O\n0.142361 0.234954 0.357591 O\n0.145044 0.229896 0.853461 O\n0.146234 0.729782 0.353100 O\n0.145978 0.729822 0.852881 O\n0.645919 0.229638 0.353804 O\n0.645899 0.230272 0.853638 O\n0.646105 0.729591 0.352952 O\n0.646108 0.729584 0.853073 O\n0.358164 0.265654 0.141481 O\n0.353770 0.269760 0.648104 O\n0.353975 0.770488 0.146779 O\n0.354036 0.770230 0.647021 O\n0.853385 0.269629 0.145674 O\n0.854945 0.269910 0.646354 O\n0.853924 0.770626 0.147048 O\n0.853984 0.770382 0.647042 O\n0.356662 0.485480 0.143899 O\n0.353900 0.480653 0.647296 O\n0.355335 0.978768 0.144691 O\n0.353909 0.979353 0.647892 O\n0.854219 0.479588 0.146828 O\n0.854020 0.479653 0.647010 O\n0.852973 0.980023 0.145831 O\n0.854911 0.980036 0.646422 O\n0.144015 0.013846 0.356224 O\n0.145220 0.019773 0.854090 O\n0.144776 0.521613 0.354686 O\n0.145781 0.520533 0.852336 O\n0.645915 0.020126 0.353025 O\n0.646411 0.020274 0.853058 O\n0.646160 0.520649 0.353821 O\n0.645475 0.519884 0.853711 O\n0.398201 0.018356 0.398316 O\n0.397083 0.019486 0.896632 O\n0.395585 0.519943 0.396712 O\n0.394826 0.521747 0.894669 O\n0.890280 0.016702 0.391594 O\n0.896091 0.019615 0.897968 O\n0.895616 0.520599 0.397241 O\n0.896092 0.520335 0.896880 O\n0.102042 0.481357 0.101530 O\n0.103553 0.479997 0.603487 O\n0.104437 0.980845 0.104597 O\n0.105231 0.978263 0.605217 O\n0.608821 0.483686 0.107485 O\n0.604278 0.480397 0.602337 O\n0.603894 0.979215 0.102737 O\n0.604053 0.979564 0.603060 O\n0.003859 0.375800 0.288274 O\n0.009714 0.375127 0.789616 O\n0.009308 0.874288 0.287857 O\n0.009895 0.874858 0.789778 O\n0.509209 0.375326 0.287676 O\n0.510223 0.375153 0.780639 O\n0.510140 0.874705 0.289415 O\n0.509888 0.874874 0.789431 O\n0.496563 0.124144 0.210744 O\n0.490418 0.124724 0.710532 O\n0.490438 0.625923 0.211360 O\n0.490484 0.625238 0.710338 O\n0.991222 0.124449 0.214099 O\n0.989546 0.124967 0.719293 O\n0.989949 0.625264 0.210715 O\n0.990036 0.625012 0.710624 O\n0.239446 0.124533 0.029074 O\n0.246290 0.124864 0.538666 O\n0.239651 0.625618 0.038911 O\n0.240341 0.625177 0.539654 O\n0.741472 0.124505 0.038952 O\n0.741080 0.124893 0.539023 O\n0.740750 0.625507 0.039010 O\n0.740212 0.625092 0.539418 O\n0.260635 0.375618 0.469397 O\n0.254437 0.374577 0.961795 O\n0.260367 0.874342 0.461021 O\n0.259636 0.875155 0.960797 O\n0.759418 0.375511 0.461229 O\n0.758770 0.375175 0.961287 O\n0.759638 0.874486 0.460870 O\n0.759880 0.874819 0.960584 O\n",
"nsites": 160,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Mn",
"Cr",
"O"
],
"chemical_system": "Ca-Cr-Mn-O-Sr",
"density": 4.472544082801655,
"density_atomic": 0.09063337250632003,
"volume": 1765.354146882738,
"volume_molar": 6.644506977360978,
"formula_full": "Sr4 Ca28 Mn28 Cr4 O96",
"formula_reduced": "SrCa7Mn7CrO24",
"formula_anonymous": "ABC7D7E24",
"energy": -1231.80581942,
"energy_per_atom": -7.698786371375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1111.15381942,
"band_gap": 0.2398000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 92.0000446,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:59.937000Z",
"spacegroup": 1
},
{
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"elements": [
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},
{
"id": "mp-1099892",
"created_at": "2022-09-04T14:47:30.296365Z",
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],
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"formula_reduced": "La6Sm2Cr3(FeO4)5",
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}
]
}