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{
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{
"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,
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"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 104.0000062,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:06.189000Z",
"spacegroup": 1
},
{
"id": "mp-1197878",
"created_at": "2022-09-04T14:40:08.701098Z",
"structure_string": "Sm4 P8 H64 C24 N4 O52\n1.0\n8.979673 0.000000 0.000000\n0.000000 13.030450 0.000000\n0.000000 5.883511 13.613780\nSm P H C N O\n4 8 64 24 4 52\ndirect\n0.247595 0.910192 0.165823 Sm\n0.747595 0.089808 0.334177 Sm\n0.752405 0.089808 0.834177 Sm\n0.252405 0.910192 0.665823 Sm\n0.394211 0.170431 0.191985 P\n0.894211 0.829569 0.308015 P\n0.605789 0.829569 0.808015 P\n0.105789 0.170431 0.691985 P\n0.894272 0.378372 0.286259 P\n0.394272 0.621628 0.213741 P\n0.105728 0.621628 0.713741 P\n0.605728 0.378372 0.786259 P\n0.758367 0.448677 0.147727 H\n0.258367 0.551323 0.352273 H\n0.241633 0.551323 0.852273 H\n0.741633 0.448677 0.647727 H\n0.438802 0.885562 0.345399 H\n0.938802 0.114438 0.154601 H\n0.561198 0.114438 0.654601 H\n0.061198 0.885562 0.845399 H\n0.351198 0.771510 0.382945 H\n0.851198 0.228490 0.117055 H\n0.648802 0.228490 0.617055 H\n0.148802 0.771510 0.882945 H\n0.375336 0.730510 0.531020 H\n0.875336 0.269490 0.968980 H\n0.624664 0.269490 0.468980 H\n0.124664 0.730510 0.031020 H\n0.254371 0.640789 0.542127 H\n0.754371 0.359211 0.957873 H\n0.745629 0.359211 0.457873 H\n0.245629 0.640789 0.042127 H\n0.527023 0.493767 0.108794 H\n0.027023 0.506233 0.391206 H\n0.472977 0.506233 0.891206 H\n0.972977 0.493767 0.608794 H\n0.075969 0.220011 0.234751 H\n0.575969 0.779989 0.265249 H\n0.924031 0.779989 0.765249 H\n0.424031 0.220011 0.734751 H\n0.284174 0.175131 0.340765 H\n0.784174 0.824869 0.159235 H\n0.715826 0.824869 0.659235 H\n0.215826 0.175131 0.840765 H\n0.371209 0.305124 0.264976 H\n0.871209 0.694876 0.235024 H\n0.628791 0.694876 0.735024 H\n0.128791 0.305124 0.764976 H\n0.158127 0.425668 0.261990 H\n0.658127 0.574332 0.238010 H\n0.841873 0.574332 0.738010 H\n0.341873 0.425668 0.761990 H\n0.121774 0.295989 0.362261 H\n0.621774 0.704011 0.137739 H\n0.878226 0.704011 0.637739 H\n0.378226 0.295989 0.862261 H\n0.044526 0.388569 0.092611 H\n0.544526 0.611431 0.407389 H\n0.955474 0.611431 0.907389 H\n0.455474 0.388569 0.592611 H\n0.227854 0.431970 0.110720 H\n0.727854 0.568030 0.389280 H\n0.772146 0.568030 0.889280 H\n0.272146 0.431970 0.610720 H\n0.155676 0.225483 0.065106 H\n0.655676 0.774517 0.434894 H\n0.844324 0.774517 0.934894 H\n0.344324 0.225483 0.565106 H\n0.220450 0.358348 0.979630 H\n0.720450 0.641652 0.520370 H\n0.779550 0.641652 0.020370 H\n0.279550 0.358348 0.479630 H\n0.570827 0.383922 0.093715 H\n0.070827 0.616078 0.406285 H\n0.429173 0.616078 0.906285 H\n0.929173 0.383922 0.593715 H\n0.300614 0.236204 0.265119 C\n0.800614 0.763796 0.234881 C\n0.699386 0.763796 0.734881 C\n0.199386 0.236204 0.765119 C\n0.094195 0.347566 0.285393 C\n0.594195 0.652434 0.214607 C\n0.905805 0.652434 0.714607 C\n0.405805 0.347566 0.785393 C\n0.158032 0.360184 0.117201 C\n0.658032 0.639816 0.382799 C\n0.841968 0.639816 0.882799 C\n0.341968 0.360184 0.617201 C\n0.221062 0.300015 0.056806 C\n0.721062 0.699985 0.443194 C\n0.778938 0.699985 0.943194 C\n0.278938 0.300015 0.556806 C\n0.011455 0.947785 0.988042 C\n0.511455 0.052215 0.511958 C\n0.988545 0.052215 0.011958 C\n0.488545 0.947785 0.488042 C\n0.440909 0.034664 0.961988 C\n0.940909 0.965336 0.538012 C\n0.559091 0.965336 0.038012 C\n0.059091 0.034664 0.461988 C\n0.150179 0.285368 0.225326 N\n0.650179 0.714632 0.274674 N\n0.849821 0.714632 0.774674 N\n0.349821 0.285368 0.725326 N\n0.558188 0.163575 0.214878 O\n0.058188 0.836425 0.285122 O\n0.441812 0.836425 0.785122 O\n0.941812 0.163575 0.714878 O\n0.310338 0.066775 0.201086 O\n0.810338 0.933225 0.298914 O\n0.689662 0.933225 0.798914 O\n0.189662 0.066775 0.701086 O\n0.375998 0.267129 0.082508 O\n0.875998 0.732871 0.417492 O\n0.624002 0.732871 0.917492 O\n0.124002 0.267129 0.582508 O\n0.803473 0.272037 0.314643 O\n0.303473 0.727963 0.185357 O\n0.196527 0.727963 0.685357 O\n0.696527 0.272037 0.814643 O\n0.858707 0.460652 0.176488 O\n0.358707 0.539348 0.323512 O\n0.141293 0.539348 0.823512 O\n0.641293 0.460652 0.676488 O\n0.886028 0.436978 0.356562 O\n0.386028 0.563022 0.143438 O\n0.113972 0.563022 0.643438 O\n0.613972 0.436978 0.856562 O\n0.960709 0.953941 0.906093 O\n0.460709 0.046059 0.593907 O\n0.039291 0.046059 0.093907 O\n0.539291 0.953941 0.406093 O\n0.078210 0.865215 0.051557 O\n0.578210 0.134785 0.448443 O\n0.921790 0.134785 0.948443 O\n0.421790 0.865215 0.551557 O\n0.485732 0.086730 0.874557 O\n0.985732 0.913270 0.625443 O\n0.514268 0.913270 0.125443 O\n0.014268 0.086730 0.374557 O\n0.309841 0.034248 0.993330 O\n0.809841 0.965752 0.506670 O\n0.690159 0.965752 0.006670 O\n0.190159 0.034248 0.493330 O\n0.390883 0.832170 0.321480 O\n0.890883 0.167830 0.178520 O\n0.609117 0.167830 0.678520 O\n0.109117 0.832170 0.821480 O\n0.341370 0.678537 0.501871 O\n0.841370 0.321463 0.998129 O\n0.658630 0.321463 0.498129 O\n0.158630 0.678537 0.001871 O\n0.611596 0.453345 0.093665 O\n0.111596 0.546655 0.406335 O\n0.388404 0.546655 0.906335 O\n0.888404 0.453345 0.593665 O\n",
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"elements": [
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"H",
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],
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"density": 2.178686678094065,
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"volume": 1592.9372350837505,
"volume_molar": 6.149289904820229,
"formula_full": "Sm4 P8 H64 C24 N4 O52",
"formula_reduced": "SmP2H16C6NO13",
"formula_anonymous": "ABC2D6E13F16",
"energy": -997.27093493,
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"energy_uncorrected": -960.1029349299998,
"band_gap": 3.6671,
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"total_magnetization": 1.35e-05,
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"updated_at": "2021-11-28T01:34:52.763000Z",
"spacegroup": 14
},
{
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{
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{
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{
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"elements": [
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],
"chemical_system": "O-P-Tm",
"density": 3.533205692492736,
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"updated_at": "2021-11-28T01:37:15.691000Z",
"spacegroup": 14
},
{
"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",
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"elements": [
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"updated_at": "2021-11-28T01:36:58.548000Z",
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},
{
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"elements": [
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"updated_at": "2021-11-28T01:36:27.272000Z",
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{
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{
"id": "mp-680184",
"created_at": "2022-09-04T14:44:16.095446Z",
"structure_string": "Ta52 Se104\n1.0\n12.572450 -0.000001 0.000000\n-6.286224 10.888061 0.000000\n0.000000 0.000000 27.353532\nTa Se\n52 104\ndirect\n0.460744 0.845083 0.250000 Ta\n0.715285 0.784548 0.999964 Ta\n0.847302 0.361079 0.999371 Ta\n0.153189 0.614608 0.750000 Ta\n0.152698 0.638921 0.499372 Ta\n0.921488 0.690148 0.750000 Ta\n0.784548 0.069263 0.499964 Ta\n0.638921 0.486223 0.999371 Ta\n0.152698 0.638921 0.000629 Ta\n0.361079 0.513777 0.000629 Ta\n0.930737 0.715285 0.499964 Ta\n0.845083 0.384339 0.750000 Ta\n0.076366 0.309174 0.750000 Ta\n0.930737 0.715285 0.000036 Ta\n0.486223 0.847302 0.499372 Ta\n0.615661 0.460744 0.750000 Ta\n0.215452 0.930737 0.999964 Ta\n0.638921 0.486223 0.500629 Ta\n0.231341 0.921488 0.250000 Ta\n0.539256 0.154917 0.750000 Ta\n0.069263 0.284715 0.999964 Ta\n0.784548 0.069263 0.000036 Ta\n0.309174 0.232808 0.250000 Ta\n0.923634 0.690826 0.250000 Ta\n0.215452 0.930737 0.500036 Ta\n0.767192 0.076366 0.250000 Ta\n0.000000 0.000000 0.500000 Ta\n0.232808 0.923634 0.750000 Ta\n0.846811 0.385392 0.250000 Ta\n0.847302 0.361079 0.500629 Ta\n0.385392 0.538581 0.750000 Ta\n0.000000 0.000000 0.250000 Ta\n0.768659 0.078512 0.750000 Ta\n0.154917 0.615661 0.250000 Ta\n0.538581 0.153189 0.250000 Ta\n0.284715 0.215452 0.000036 Ta\n0.384339 0.539256 0.250000 Ta\n0.614608 0.461419 0.250000 Ta\n0.513777 0.152698 0.500629 Ta\n0.000000 0.000000 0.750000 Ta\n0.069263 0.284715 0.500036 Ta\n0.513777 0.152698 0.999371 Ta\n0.078512 0.309852 0.250000 Ta\n0.361079 0.513777 0.499372 Ta\n0.309852 0.231341 0.750000 Ta\n0.715285 0.784548 0.500036 Ta\n0.284715 0.215452 0.499964 Ta\n0.000000 0.000000 0.000000 Ta\n0.461419 0.846811 0.750000 Ta\n0.486223 0.847302 0.000629 Ta\n0.690148 0.768659 0.250000 Ta\n0.690826 0.767192 0.750000 Ta\n0.196245 0.485122 0.441814 Se\n0.876062 0.825549 0.934155 Se\n0.281588 0.794384 0.688652 Se\n0.711123 0.196245 0.558186 Se\n0.102585 0.743119 0.311364 Se\n0.803755 0.514878 0.941814 Se\n0.589073 0.025366 0.811278 Se\n0.563707 0.589073 0.188722 Se\n0.196245 0.485122 0.058186 Se\n0.564135 0.593348 0.556912 Se\n0.974634 0.563707 0.688722 Se\n0.333333 0.666667 0.311703 Se\n0.333333 0.666667 0.557240 Se\n0.949488 0.123938 0.934155 Se\n0.563707 0.589073 0.311278 Se\n0.718412 0.205616 0.311348 Se\n0.174451 0.050512 0.565845 Se\n0.050932 0.870715 0.810729 Se\n0.050512 0.876062 0.434155 Se\n0.180217 0.050932 0.189271 Se\n0.123938 0.174451 0.065845 Se\n0.406652 0.970787 0.556912 Se\n0.666667 0.333333 0.688297 Se\n0.666667 0.333333 0.811703 Se\n0.029213 0.435865 0.943088 Se\n0.593348 0.029213 0.443088 Se\n0.487205 0.281588 0.188652 Se\n0.205616 0.487205 0.688652 Se\n0.485122 0.288877 0.941814 Se\n0.050932 0.870715 0.689271 Se\n0.174451 0.050512 0.934155 Se\n0.436293 0.410927 0.811278 Se\n0.025366 0.436293 0.311278 Se\n0.333333 0.666667 0.942760 Se\n0.897415 0.256881 0.688636 Se\n0.281588 0.794384 0.811348 Se\n0.974634 0.563707 0.811278 Se\n0.564135 0.593348 0.943088 Se\n0.025366 0.436293 0.188722 Se\n0.640534 0.897415 0.188636 Se\n0.589073 0.025366 0.688722 Se\n0.803755 0.514878 0.558186 Se\n0.718412 0.205616 0.188652 Se\n0.870715 0.819783 0.310729 Se\n0.876062 0.825549 0.565845 Se\n0.514878 0.711123 0.441814 Se\n0.794384 0.512795 0.311348 Se\n0.749802 0.647524 0.435806 Se\n0.406652 0.970787 0.943088 Se\n0.593348 0.029213 0.056912 Se\n0.819783 0.949068 0.689271 Se\n0.123938 0.174451 0.434155 Se\n0.512795 0.718412 0.811348 Se\n0.666667 0.333333 0.442760 Se\n0.485122 0.288877 0.558186 Se\n0.512795 0.718412 0.688652 Se\n0.435865 0.406652 0.056912 Se\n0.794384 0.512795 0.188652 Se\n0.359466 0.102585 0.688636 Se\n0.250198 0.352476 0.564194 Se\n0.050512 0.876062 0.065845 Se\n0.102585 0.743119 0.188636 Se\n0.102278 0.749802 0.935806 Se\n0.647524 0.897722 0.935806 Se\n0.205616 0.487205 0.811348 Se\n0.970787 0.564135 0.443088 Se\n0.029213 0.435865 0.556912 Se\n0.487205 0.281588 0.311348 Se\n0.897415 0.256881 0.811364 Se\n0.970787 0.564135 0.056912 Se\n0.825549 0.949488 0.065845 Se\n0.825549 0.949488 0.434155 Se\n0.436293 0.410927 0.688722 Se\n0.129285 0.180217 0.689271 Se\n0.352476 0.102278 0.435806 Se\n0.743119 0.640534 0.811364 Se\n0.180217 0.050932 0.310729 Se\n0.819783 0.949068 0.810729 Se\n0.897722 0.250198 0.064194 Se\n0.129285 0.180217 0.810729 Se\n0.514878 0.711123 0.058186 Se\n0.333333 0.666667 0.188297 Se\n0.256881 0.359466 0.311364 Se\n0.743119 0.640534 0.688636 Se\n0.711123 0.196245 0.941814 Se\n0.640534 0.897415 0.311364 Se\n0.666667 0.333333 0.057240 Se\n0.949488 0.123938 0.565845 Se\n0.949068 0.129285 0.310729 Se\n0.410927 0.974634 0.188722 Se\n0.647524 0.897722 0.564194 Se\n0.102278 0.749802 0.564194 Se\n0.250198 0.352476 0.935806 Se\n0.897722 0.250198 0.435806 Se\n0.359466 0.102585 0.811364 Se\n0.410927 0.974634 0.311278 Se\n0.288877 0.803755 0.058186 Se\n0.870715 0.819783 0.189271 Se\n0.749802 0.647524 0.064194 Se\n0.435865 0.406652 0.443088 Se\n0.949068 0.129285 0.189271 Se\n0.352476 0.102278 0.064194 Se\n0.288877 0.803755 0.441814 Se\n0.256881 0.359466 0.188636 Se\n",
"nsites": 156,
"nelements": 2,
"elements": [
"Ta",
"Se"
],
"chemical_system": "Se-Ta",
"density": 7.814460352610975,
"density_atomic": 0.04166206034911782,
"volume": 3744.413951032627,
"volume_molar": 14.454735818478351,
"formula_full": "Ta52 Se104",
"formula_reduced": "TaSe2",
"formula_anonymous": "AB2",
"energy": -1155.50367062,
"energy_per_atom": -7.407074811666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -1106.41567062,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.0155191,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:26.746000Z",
"spacegroup": 176
},
{
"id": "mp-1247601",
"created_at": "2022-09-04T14:41:33.830713Z",
"structure_string": "Sr4 Ca28 Mn28 Cr4 O92\n1.0\n10.886129 -0.008881 -0.022707\n-0.012186 15.413778 -0.011624\n-0.022262 -0.008240 10.790663\nSr Ca Mn Cr O\n4 28 28 4 92\ndirect\n0.012767 0.119291 0.504918 Sr\n0.498431 0.381589 0.997485 Sr\n0.238199 0.384345 0.254974 Sr\n0.246032 0.117156 0.263806 Sr\n0.009632 0.116112 0.990662 Ca\n0.020045 0.626521 0.496168 Ca\n0.020065 0.626542 0.994597 Ca\n0.525171 0.129522 0.506830 Ca\n0.538687 0.120664 0.973863 Ca\n0.524884 0.625067 0.498088 Ca\n0.521029 0.625414 0.994484 Ca\n0.480306 0.385072 0.509964 Ca\n0.486573 0.867928 0.996641 Ca\n0.481996 0.864545 0.515638 Ca\n0.965501 0.385642 0.000338 Ca\n0.976217 0.378916 0.504036 Ca\n0.974507 0.872438 0.004251 Ca\n0.972763 0.873145 0.505941 Ca\n0.224957 0.380641 0.723149 Ca\n0.224842 0.871232 0.246493 Ca\n0.226903 0.869625 0.744435 Ca\n0.738338 0.387265 0.247220 Ca\n0.727615 0.380162 0.747518 Ca\n0.735325 0.865301 0.248508 Ca\n0.728827 0.872358 0.745077 Ca\n0.270250 0.113772 0.730543 Ca\n0.272766 0.627538 0.255981 Ca\n0.271515 0.625947 0.755116 Ca\n0.774891 0.118135 0.253251 Ca\n0.773486 0.123502 0.755749 Ca\n0.772065 0.625220 0.254573 Ca\n0.771208 0.626102 0.754628 Ca\n0.996836 0.995963 0.753863 Mn\n0.000442 0.502472 0.249844 Mn\n0.000360 0.501420 0.749295 Mn\n0.508986 0.983965 0.239931 Mn\n0.500436 0.997891 0.748037 Mn\n0.501255 0.505998 0.250964 Mn\n0.499563 0.503198 0.748568 Mn\n0.241177 0.990535 0.506036 Mn\n0.249147 0.506845 0.000872 Mn\n0.249881 0.504713 0.500840 Mn\n0.751201 0.997197 0.996052 Mn\n0.744468 0.999279 0.501067 Mn\n0.749966 0.504945 0.000507 Mn\n0.751145 0.501512 0.500887 Mn\n0.250023 0.250439 0.496583 Mn\n0.249859 0.749840 0.003174 Mn\n0.250341 0.749125 0.499966 Mn\n0.752524 0.249210 0.000261 Mn\n0.748836 0.250788 0.503649 Mn\n0.749864 0.749639 0.999815 Mn\n0.750496 0.748801 0.500452 Mn\n0.992948 0.252732 0.746649 Mn\n0.000550 0.748631 0.249281 Mn\n0.000447 0.749496 0.750190 Mn\n0.521625 0.258063 0.264815 Mn\n0.503275 0.250622 0.741061 Mn\n0.499549 0.748684 0.252392 Mn\n0.500220 0.748223 0.751938 Mn\n0.994550 0.995193 0.248313 Cr\n0.251310 0.991909 0.995464 Cr\n0.258054 0.242386 0.959112 Cr\n0.985101 0.251327 0.264967 Cr\n0.100939 0.268286 0.603080 O\n0.106472 0.774454 0.104630 O\n0.105554 0.772781 0.602924 O\n0.592224 0.250751 0.106606 O\n0.596979 0.267548 0.593787 O\n0.607799 0.773235 0.108890 O\n0.607957 0.766238 0.607335 O\n0.397374 0.221085 0.370000 O\n0.404281 0.232463 0.899537 O\n0.396341 0.726137 0.397534 O\n0.396770 0.731509 0.898541 O\n0.890645 0.229770 0.402529 O\n0.902287 0.235807 0.904233 O\n0.896217 0.730797 0.395015 O\n0.895347 0.729460 0.895559 O\n0.144567 0.242250 0.346132 O\n0.153705 0.227556 0.842091 O\n0.146942 0.731738 0.351566 O\n0.146955 0.731519 0.853419 O\n0.652780 0.219076 0.355820 O\n0.647201 0.229753 0.852504 O\n0.646899 0.728104 0.354559 O\n0.644517 0.729036 0.856357 O\n0.351365 0.262495 0.647360 O\n0.357677 0.775026 0.146351 O\n0.355111 0.769299 0.646294 O\n0.859610 0.275798 0.141931 O\n0.848572 0.272698 0.649760 O\n0.857565 0.769782 0.143800 O\n0.856571 0.771477 0.644879 O\n0.361179 0.487779 0.139862 O\n0.355530 0.485237 0.644423 O\n0.355693 0.990752 0.157809 O\n0.354264 0.978542 0.645239 O\n0.858059 0.483447 0.143671 O\n0.856113 0.478611 0.645317 O\n0.852475 0.978756 0.147179 O\n0.852261 0.978295 0.645468 O\n0.136554 0.004525 0.359288 O\n0.145794 0.025038 0.861160 O\n0.146390 0.522484 0.353394 O\n0.148015 0.515923 0.851747 O\n0.620555 0.030676 0.355352 O\n0.647958 0.019541 0.849880 O\n0.646342 0.521114 0.355534 O\n0.643717 0.520491 0.856363 O\n0.391744 0.022600 0.901110 O\n0.394994 0.522054 0.395291 O\n0.394213 0.516475 0.894008 O\n0.881835 0.018372 0.387396 O\n0.894983 0.014003 0.898872 O\n0.896266 0.520369 0.395187 O\n0.895814 0.518773 0.896566 O\n0.104290 0.481364 0.102624 O\n0.104197 0.480698 0.603101 O\n0.109459 0.984284 0.102149 O\n0.099913 0.978394 0.615989 O\n0.613517 0.486657 0.112805 O\n0.607319 0.483974 0.604656 O\n0.603451 0.986441 0.093013 O\n0.597236 0.981086 0.598723 O\n0.007592 0.378368 0.283906 O\n0.013487 0.375549 0.789170 O\n0.003279 0.873652 0.286003 O\n0.010874 0.873415 0.792995 O\n0.501343 0.379463 0.280224 O\n0.507195 0.375351 0.772341 O\n0.510493 0.871198 0.301342 O\n0.509908 0.874354 0.785043 O\n0.489693 0.123930 0.718578 O\n0.490426 0.628925 0.209299 O\n0.489673 0.625836 0.713517 O\n0.998466 0.124127 0.214795 O\n0.988177 0.125240 0.727298 O\n0.990697 0.626320 0.209246 O\n0.990081 0.625205 0.711781 O\n0.234499 0.152750 0.049373 O\n0.257289 0.116330 0.513607 O\n0.238238 0.631549 0.039331 O\n0.236532 0.627370 0.540467 O\n0.750253 0.123410 0.036220 O\n0.742278 0.124274 0.543242 O\n0.740814 0.627335 0.038700 O\n0.744610 0.625222 0.539519 O\n0.265147 0.377540 0.477368 O\n0.248453 0.346119 0.012560 O\n0.270207 0.873510 0.458113 O\n0.265106 0.878294 0.961255 O\n0.755710 0.375382 0.460976 O\n0.746432 0.376027 0.966941 O\n0.754028 0.874575 0.461901 O\n0.756656 0.873793 0.960811 O\n",
"nsites": 156,
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"elements": [
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"Ca",
"Mn",
"Cr",
"O"
],
"chemical_system": "Ca-Cr-Mn-O-Sr",
"density": 4.302026894757442,
"density_atomic": 0.08615813570098935,
"volume": 1810.6241358494096,
"volume_molar": 6.989636800986222,
"formula_full": "Sr4 Ca28 Mn28 Cr4 O92",
"formula_reduced": "SrCa7Mn7CrO23",
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"energy": -1204.45113551,
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"total_magnetization": 99.9999983,
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"updated_at": "2021-11-28T01:35:27.193000Z",
"spacegroup": 1
}
]
}