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{
"id": "mp-1192827",
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{
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"elements": [
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"density": 6.151695678087466,
"density_atomic": 0.07143590180680427,
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"formula_full": "La24 Sm8 V12 Cr20 O80",
"formula_reduced": "La6Sm2V3Cr5O20",
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"energy": -1265.14322037,
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{
"id": "mp-762538",
"created_at": "2022-09-04T14:46:39.781522Z",
"structure_string": "Mn13 Fe11 O32\n1.0\n-6.128377 0.000000 0.000000\n3.055062 5.334437 0.000000\n2.964101 -1.681128 -20.071671\nMn Fe O\n13 11 32\ndirect\n0.189209 0.597249 0.282264 Mn\n0.499545 0.247855 0.249626 Mn\n0.750863 0.629112 0.375389 Mn\n0.312628 0.660101 0.468245 Mn\n0.810816 0.898052 0.217987 Mn\n0.687372 0.339899 0.531755 Mn\n0.500455 0.752145 0.750374 Mn\n0.249137 0.370888 0.624611 Mn\n0.810791 0.402751 0.717736 Mn\n0.694927 0.844355 0.031609 Mn\n0.189184 0.101948 0.782013 Mn\n0.000000 0.500000 0.000000 Mn\n0.305073 0.155645 0.968391 Mn\n0.753933 0.130230 0.375229 Fe\n0.250102 0.131408 0.374996 Fe\n0.246067 0.869770 0.624771 Fe\n0.749898 0.868592 0.625004 Fe\n0.000000 0.000000 0.500000 Fe\n0.248409 0.632196 0.875054 Fe\n0.748446 0.627526 0.875114 Fe\n0.743360 0.127778 0.874902 Fe\n0.256640 0.872222 0.125098 Fe\n0.251554 0.372474 0.124886 Fe\n0.751591 0.367804 0.124946 Fe\n0.095455 0.824110 0.432128 O\n0.660225 0.827299 0.433024 O\n0.846831 0.434888 0.318803 O\n0.406571 0.439300 0.319951 O\n0.396519 0.983665 0.311809 O\n0.893805 0.722507 0.563584 O\n0.602746 0.278853 0.429136 O\n0.106195 0.277493 0.436416 O\n0.397254 0.721147 0.570864 O\n0.897510 0.975360 0.320362 O\n0.593429 0.560700 0.680049 O\n0.153169 0.565112 0.681197 O\n0.339775 0.172701 0.566976 O\n0.904545 0.175890 0.567872 O\n0.613153 0.808322 0.927758 O\n0.102490 0.024640 0.679638 O\n0.395940 0.487041 0.813177 O\n0.884168 0.447691 0.821969 O\n0.603481 0.016335 0.688191 O\n0.098738 0.772386 0.936039 O\n0.098516 0.334261 0.935493 O\n0.636616 0.324677 0.928637 O\n0.847295 0.929320 0.818751 O\n0.391207 0.927380 0.818450 O\n0.901484 0.665739 0.064507 O\n0.363384 0.675323 0.071363 O\n0.901262 0.227614 0.063961 O\n0.115832 0.552309 0.178031 O\n0.604060 0.512959 0.186823 O\n0.386847 0.191678 0.072242 O\n0.608793 0.072620 0.181550 O\n0.152705 0.070680 0.181249 O\n",
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{
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"created_at": "2022-09-04T14:42:49.209843Z",
"structure_string": "Mn13 Fe11 O32\n1.0\n-6.068018 0.000000 0.000000\n3.017417 5.376384 0.000000\n-0.087643 -2.823320 -20.158097\nMn Fe O\n13 11 32\ndirect\n0.094470 0.906637 0.281288 Mn\n0.746005 0.243620 0.249846 Mn\n0.125499 0.380040 0.375225 Mn\n0.155468 0.848626 0.469716 Mn\n0.404229 0.590137 0.219261 Mn\n0.844532 0.151374 0.530284 Mn\n0.253995 0.756380 0.750154 Mn\n0.874501 0.619960 0.624775 Mn\n0.905530 0.093363 0.718712 Mn\n0.348614 0.663174 0.031011 Mn\n0.595771 0.409863 0.780739 Mn\n0.000000 0.000000 0.000000 Mn\n0.651386 0.336826 0.968989 Mn\n0.624044 0.875524 0.375558 Fe\n0.627312 0.378598 0.374984 Fe\n0.375956 0.124476 0.624442 Fe\n0.372688 0.621402 0.625016 Fe\n0.500000 0.500000 0.500000 Fe\n0.122622 0.872796 0.874587 Fe\n0.121870 0.372985 0.874847 Fe\n0.624557 0.873372 0.874945 Fe\n0.375443 0.126628 0.125055 Fe\n0.878130 0.627015 0.125153 Fe\n0.877378 0.127204 0.125413 Fe\n0.322886 0.229241 0.433822 O\n0.346915 0.692046 0.438372 O\n0.902387 0.066283 0.310872 O\n0.931779 0.534460 0.319575 O\n0.473650 0.089424 0.316423 O\n0.221293 0.332899 0.566694 O\n0.816826 0.188455 0.426894 O\n0.778707 0.667101 0.433306 O\n0.183174 0.811545 0.573106 O\n0.434172 0.564008 0.323114 O\n0.068221 0.465540 0.680425 O\n0.097613 0.933717 0.689128 O\n0.653085 0.307954 0.561628 O\n0.677114 0.770759 0.566178 O\n0.304029 0.677764 0.927716 O\n0.565828 0.435992 0.676886 O\n0.976980 0.586888 0.814915 O\n0.944512 0.070153 0.821962 O\n0.526350 0.910576 0.683577 O\n0.268822 0.160620 0.935308 O\n0.818171 0.707722 0.929394 O\n0.825603 0.161013 0.935470 O\n0.420115 0.585554 0.813426 O\n0.429358 0.038796 0.820215 O\n0.181829 0.292278 0.070606 O\n0.174397 0.838987 0.064530 O\n0.731178 0.839380 0.064692 O\n0.055488 0.929847 0.178038 O\n0.023020 0.413112 0.185085 O\n0.695971 0.322236 0.072284 O\n0.570642 0.961204 0.179785 O\n0.579885 0.414446 0.186574 O\n",
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"formula_full": "Mn13 Fe11 O32",
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{
"id": "mp-1076877",
"created_at": "2022-09-04T14:47:11.257676Z",
"structure_string": "Sr8 Ca24 Ti4 Mn28 O80\n1.0\n0.000251 0.010149 10.947834\n11.182847 0.007996 0.000337\n-5.579896 15.448143 -5.459926\nSr Ca Ti Mn O\n8 24 4 28 80\ndirect\n0.310573 0.561402 0.610112 Sr\n0.807246 0.060456 0.608412 Sr\n0.201126 0.440424 0.890505 Sr\n0.057447 0.297341 0.607920 Sr\n0.060005 0.800552 0.609526 Sr\n0.560686 0.301280 0.610711 Sr\n0.447174 0.202832 0.889107 Sr\n0.946388 0.198378 0.385675 Sr\n0.305390 0.068222 0.113032 Ca\n0.306698 0.061414 0.602307 Ca\n0.310331 0.566507 0.111820 Ca\n0.804596 0.067441 0.109920 Ca\n0.802916 0.562543 0.110889 Ca\n0.804051 0.564286 0.605089 Ca\n0.201248 0.434855 0.393081 Ca\n0.198423 0.933411 0.392062 Ca\n0.194815 0.936571 0.892365 Ca\n0.698473 0.434805 0.392748 Ca\n0.695407 0.430430 0.891947 Ca\n0.699598 0.933318 0.391480 Ca\n0.695675 0.941475 0.889385 Ca\n0.057328 0.295769 0.112696 Ca\n0.058003 0.792435 0.111034 Ca\n0.555392 0.296290 0.111529 Ca\n0.551630 0.790864 0.111213 Ca\n0.558094 0.792771 0.605438 Ca\n0.449887 0.206915 0.392196 Ca\n0.448680 0.705172 0.391787 Ca\n0.438517 0.704017 0.890979 Ca\n0.949741 0.207016 0.892250 Ca\n0.948724 0.705721 0.391614 Ca\n0.950612 0.707448 0.891205 Ca\n0.007355 0.001725 0.002260 Ti\n0.006080 0.500830 0.002005 Ti\n0.505958 0.001384 0.002961 Ti\n0.752352 0.749828 0.997501 Ti\n0.004506 0.997780 0.497146 Mn\n0.003020 0.500093 0.496603 Mn\n0.503506 0.997723 0.496956 Mn\n0.507998 0.501440 0.002144 Mn\n0.505385 0.501327 0.497968 Mn\n0.255954 0.251448 0.003163 Mn\n0.255359 0.248239 0.496514 Mn\n0.256360 0.753476 0.003299 Mn\n0.256610 0.749361 0.497446 Mn\n0.756964 0.249968 0.001983 Mn\n0.753686 0.249689 0.497426 Mn\n0.754190 0.747455 0.496270 Mn\n0.113841 0.089316 0.248054 Mn\n0.107605 0.093274 0.751798 Mn\n0.111026 0.593737 0.250923 Mn\n0.103800 0.598816 0.747509 Mn\n0.607560 0.090371 0.249777 Mn\n0.605380 0.092892 0.745106 Mn\n0.610389 0.591823 0.250317 Mn\n0.616374 0.603292 0.754002 Mn\n0.357025 0.404146 0.252258 Mn\n0.368229 0.406773 0.751082 Mn\n0.356799 0.904045 0.253260 Mn\n0.368005 0.906126 0.750084 Mn\n0.856997 0.407505 0.251977 Mn\n0.859476 0.409886 0.752188 Mn\n0.856189 0.895669 0.245589 Mn\n0.859001 0.901691 0.750873 Mn\n0.127914 0.118558 0.489997 O\n0.123365 0.120819 0.986147 O\n0.122024 0.620770 0.484756 O\n0.121697 0.626022 0.990354 O\n0.619785 0.117389 0.483635 O\n0.629689 0.117374 0.990803 O\n0.621779 0.617524 0.483980 O\n0.626762 0.623301 0.985653 O\n0.139246 0.381958 0.018736 O\n0.131867 0.378388 0.504142 O\n0.139683 0.884320 0.015859 O\n0.136086 0.879288 0.505479 O\n0.641798 0.375863 0.014379 O\n0.634046 0.381820 0.506651 O\n0.640897 0.880905 0.018733 O\n0.630334 0.873729 0.506169 O\n0.372038 0.113585 0.485103 O\n0.373579 0.116778 0.991859 O\n0.374633 0.617123 0.484095 O\n0.374822 0.629559 0.994439 O\n0.871545 0.114578 0.486564 O\n0.875778 0.117751 0.989067 O\n0.871120 0.615825 0.483893 O\n0.874659 0.617996 0.988410 O\n0.386166 0.382311 0.017148 O\n0.384542 0.379489 0.505334 O\n0.387022 0.883920 0.013223 O\n0.387499 0.882004 0.511550 O\n0.886161 0.382723 0.012529 O\n0.880789 0.384904 0.507662 O\n0.892640 0.887776 0.019748 O\n0.883482 0.877037 0.503390 O\n0.086325 0.097177 0.128431 O\n0.074173 0.078662 0.633555 O\n0.077391 0.592992 0.128425 O\n0.069701 0.584392 0.629594 O\n0.580524 0.093992 0.129072 O\n0.574300 0.083388 0.628639 O\n0.582825 0.592808 0.129679 O\n0.577946 0.591420 0.628657 O\n0.443788 0.408802 0.366600 O\n0.447437 0.416274 0.873068 O\n0.443294 0.907430 0.367649 O\n0.460025 0.908811 0.874757 O\n0.943553 0.415047 0.366135 O\n0.953646 0.408284 0.874895 O\n0.945264 0.908653 0.362223 O\n0.952143 0.906278 0.874822 O\n0.334731 0.289522 0.141641 O\n0.324563 0.292322 0.628267 O\n0.333805 0.792608 0.142069 O\n0.325733 0.790584 0.626570 O\n0.839031 0.291693 0.141721 O\n0.820350 0.294512 0.627591 O\n0.830736 0.782304 0.131673 O\n0.821284 0.787530 0.626115 O\n0.196981 0.211365 0.368525 O\n0.191654 0.206343 0.862735 O\n0.202493 0.714996 0.370429 O\n0.192046 0.710753 0.860754 O\n0.693548 0.213620 0.369558 O\n0.690847 0.203222 0.859303 O\n0.697084 0.713103 0.369163 O\n0.711569 0.727189 0.876275 O\n0.418833 0.068366 0.250415 O\n0.424107 0.078503 0.741916 O\n0.421448 0.567744 0.249633 O\n0.434490 0.579993 0.758452 O\n0.923125 0.053617 0.239698 O\n0.930197 0.078970 0.756963 O\n0.920238 0.570755 0.249398 O\n0.924063 0.585798 0.750299 O\n0.175379 0.418014 0.251097 O\n0.182713 0.443140 0.749472 O\n0.175172 0.913958 0.250121 O\n0.184979 0.937464 0.759350 O\n0.675076 0.416874 0.250109 O\n0.677552 0.432392 0.760119 O\n0.674900 0.915692 0.249248 O\n0.669635 0.927772 0.749156 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr-Ti",
"density": 4.100046351238652,
"density_atomic": 0.07609414590333995,
"volume": 1892.3926182563212,
"volume_molar": 7.914065778003134,
"formula_full": "Sr8 Ca24 Ti4 Mn28 O80",
"formula_reduced": "Sr2Ca6TiMn7O20",
"formula_anonymous": "AB2C6D7E20",
"energy": -1133.02893397,
"energy_per_atom": -7.868256485902778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1031.36493397,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 115.5408202,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:54.410000Z",
"spacegroup": 1
},
{
"id": "mp-1076192",
"created_at": "2022-09-04T14:41:51.178810Z",
"structure_string": "Sr20 Ca12 Ti4 Mn28 O80\n1.0\n-0.001130 -0.013616 11.058226\n11.204486 0.005837 -0.001099\n-5.592762 15.846415 -5.546970\nSr Ca Ti Mn O\n20 12 4 28 80\ndirect\n0.307906 0.058271 0.607908 Sr\n0.309457 0.559016 0.608389 Sr\n0.807423 0.058832 0.608217 Sr\n0.807634 0.558619 0.609718 Sr\n0.197495 0.438848 0.388456 Sr\n0.199304 0.440219 0.891338 Sr\n0.697847 0.439260 0.388550 Sr\n0.698521 0.940919 0.387622 Sr\n0.699818 0.941230 0.890512 Sr\n0.059180 0.298830 0.608613 Sr\n0.059907 0.800930 0.609538 Sr\n0.559158 0.302267 0.610233 Sr\n0.558927 0.800016 0.609141 Sr\n0.448190 0.199185 0.388561 Sr\n0.448603 0.205081 0.891065 Sr\n0.446837 0.700158 0.388423 Sr\n0.443465 0.695755 0.890309 Sr\n0.947961 0.195828 0.387288 Sr\n0.947733 0.202927 0.890081 Sr\n0.949751 0.699793 0.388038 Sr\n0.305650 0.065832 0.108397 Ca\n0.309661 0.565865 0.107249 Ca\n0.804426 0.067737 0.108961 Ca\n0.801000 0.561280 0.108868 Ca\n0.198384 0.937112 0.393672 Ca\n0.195686 0.937330 0.892346 Ca\n0.697404 0.434630 0.893883 Ca\n0.054921 0.292404 0.109119 Ca\n0.059925 0.795953 0.110073 Ca\n0.554122 0.294698 0.107823 Ca\n0.549496 0.793077 0.109704 Ca\n0.952582 0.706320 0.894822 Ca\n0.009123 0.001386 0.004146 Ti\n0.007622 0.505588 0.006276 Ti\n0.503058 0.000144 0.000500 Ti\n0.756046 0.749192 0.003501 Ti\n0.003682 0.997300 0.496828 Mn\n0.003024 0.499482 0.498875 Mn\n0.502744 0.999743 0.498112 Mn\n0.506572 0.500334 0.003724 Mn\n0.504592 0.501045 0.499980 Mn\n0.255541 0.251549 0.003509 Mn\n0.252598 0.247744 0.496416 Mn\n0.255971 0.753476 0.003961 Mn\n0.254247 0.749753 0.498722 Mn\n0.757589 0.252759 0.004382 Mn\n0.753719 0.249676 0.499111 Mn\n0.754502 0.749202 0.499889 Mn\n0.107106 0.090525 0.246162 Mn\n0.111119 0.094216 0.750824 Mn\n0.109730 0.596963 0.246209 Mn\n0.108569 0.599880 0.751443 Mn\n0.605484 0.091205 0.242781 Mn\n0.610686 0.099814 0.749396 Mn\n0.608170 0.592160 0.246447 Mn\n0.619988 0.597630 0.754877 Mn\n0.356427 0.402195 0.246463 Mn\n0.364128 0.403726 0.749923 Mn\n0.353689 0.905271 0.249261 Mn\n0.362620 0.904078 0.752611 Mn\n0.858907 0.402126 0.247030 Mn\n0.861398 0.409510 0.757553 Mn\n0.860524 0.900812 0.243915 Mn\n0.868176 0.902189 0.752609 Mn\n0.125914 0.118766 0.491785 O\n0.126697 0.119095 0.991123 O\n0.124281 0.621614 0.493007 O\n0.121271 0.626022 0.990244 O\n0.625471 0.124028 0.494816 O\n0.626838 0.121686 0.996437 O\n0.624578 0.622472 0.492820 O\n0.633032 0.623120 0.991868 O\n0.134286 0.383534 0.014945 O\n0.130297 0.375375 0.503819 O\n0.137473 0.882695 0.014392 O\n0.131291 0.877481 0.503849 O\n0.640145 0.376849 0.014228 O\n0.629624 0.376040 0.502472 O\n0.640067 0.880030 0.017150 O\n0.629366 0.876583 0.502991 O\n0.371809 0.116815 0.490032 O\n0.374652 0.115108 0.992839 O\n0.374953 0.620534 0.492290 O\n0.373473 0.627391 0.998301 O\n0.876740 0.121112 0.494935 O\n0.879449 0.120535 0.995103 O\n0.874710 0.621415 0.493344 O\n0.876441 0.618064 0.987125 O\n0.383232 0.378753 0.014915 O\n0.380810 0.377381 0.503607 O\n0.388203 0.885002 0.016191 O\n0.379701 0.878748 0.503413 O\n0.886130 0.388224 0.013825 O\n0.880465 0.377535 0.503485 O\n0.891662 0.885238 0.015793 O\n0.880888 0.877293 0.503089 O\n0.084155 0.090815 0.128492 O\n0.077046 0.078874 0.635228 O\n0.076926 0.596426 0.126099 O\n0.071125 0.581750 0.635976 O\n0.577341 0.092046 0.129707 O\n0.572309 0.082454 0.634088 O\n0.585494 0.598000 0.137443 O\n0.577135 0.580834 0.633806 O\n0.436284 0.420697 0.361882 O\n0.444787 0.416624 0.865222 O\n0.438787 0.921590 0.363584 O\n0.451859 0.915613 0.877520 O\n0.935380 0.420250 0.362575 O\n0.947788 0.416923 0.872848 O\n0.943912 0.919317 0.365768 O\n0.951080 0.910812 0.875157 O\n0.334770 0.286073 0.139341 O\n0.324562 0.301503 0.635360 O\n0.328088 0.790288 0.141024 O\n0.321097 0.800536 0.630930 O\n0.840818 0.288432 0.139675 O\n0.826063 0.312245 0.643412 O\n0.837059 0.778645 0.125870 O\n0.824282 0.802508 0.633681 O\n0.184755 0.195509 0.362899 O\n0.189458 0.203742 0.862025 O\n0.190206 0.705800 0.367049 O\n0.191639 0.712750 0.862957 O\n0.682859 0.187579 0.356888 O\n0.691166 0.208362 0.862765 O\n0.685511 0.691512 0.361100 O\n0.705788 0.713851 0.876197 O\n0.423332 0.063483 0.240144 O\n0.437527 0.071379 0.752239 O\n0.428978 0.563278 0.239697 O\n0.437799 0.564067 0.751571 O\n0.924203 0.069070 0.239032 O\n0.937010 0.070975 0.751413 O\n0.924060 0.559669 0.239864 O\n0.935813 0.576825 0.760181 O\n0.179881 0.422471 0.240066 O\n0.186937 0.439546 0.752386 O\n0.176035 0.919390 0.248593 O\n0.184004 0.934983 0.759935 O\n0.675396 0.422816 0.240021 O\n0.687694 0.426916 0.760569 O\n0.673727 0.927257 0.238759 O\n0.690403 0.942083 0.752375 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr-Ti",
"density": 4.435367955846946,
"density_atomic": 0.07336035603429428,
"volume": 1962.9130471052147,
"volume_molar": 8.208985187019524,
"formula_full": "Sr20 Ca12 Ti4 Mn28 O80",
"formula_reduced": "Sr5Ca3TiMn7O20",
"formula_anonymous": "AB3C5D7E20",
"energy": -1127.73222355,
"energy_per_atom": -7.831473774652778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1026.06822355,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 115.5486799,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:27.993000Z",
"spacegroup": 1
},
{
"id": "mp-1099799",
"created_at": "2022-09-04T14:45:29.582935Z",
"structure_string": "Sr16 Ca16 Ti4 Mn28 O80\n1.0\n-0.007829 -0.007498 11.043066\n11.233300 -0.006289 -0.007877\n-5.620583 15.708383 -5.527803\nSr Ca Ti Mn O\n16 16 4 28 80\ndirect\n0.309673 0.561219 0.610491 Sr\n0.806735 0.058112 0.607914 Sr\n0.806978 0.560751 0.610336 Sr\n0.197502 0.439133 0.388852 Sr\n0.199446 0.440611 0.891086 Sr\n0.697231 0.439379 0.388482 Sr\n0.698454 0.938238 0.387926 Sr\n0.698079 0.938965 0.889819 Sr\n0.058798 0.297257 0.608796 Sr\n0.059906 0.801385 0.609965 Sr\n0.558404 0.300579 0.610208 Sr\n0.557169 0.799517 0.609157 Sr\n0.446678 0.199628 0.388835 Sr\n0.446751 0.202437 0.888371 Sr\n0.948692 0.197509 0.388144 Sr\n0.946943 0.201429 0.889283 Sr\n0.305657 0.065815 0.109107 Ca\n0.305690 0.060044 0.603822 Ca\n0.310528 0.566352 0.109999 Ca\n0.805824 0.067816 0.109872 Ca\n0.803585 0.562622 0.110986 Ca\n0.198816 0.934892 0.393528 Ca\n0.195997 0.935655 0.891335 Ca\n0.695477 0.434825 0.892398 Ca\n0.055920 0.292578 0.108846 Ca\n0.059337 0.795124 0.109570 Ca\n0.555979 0.295388 0.107753 Ca\n0.551227 0.793168 0.109018 Ca\n0.447766 0.706249 0.393660 Ca\n0.442370 0.701328 0.891854 Ca\n0.951471 0.706767 0.393100 Ca\n0.950333 0.705878 0.893861 Ca\n0.008224 0.000167 0.002954 Ti\n0.006525 0.504425 0.005123 Ti\n0.502684 0.998832 0.999455 Ti\n0.754077 0.748568 0.002077 Ti\n0.006092 0.996651 0.497747 Mn\n0.003670 0.500257 0.498596 Mn\n0.503078 0.998723 0.498592 Mn\n0.506010 0.500583 0.002295 Mn\n0.504477 0.501310 0.499474 Mn\n0.255933 0.251532 0.002875 Mn\n0.254104 0.248061 0.497895 Mn\n0.255586 0.752150 0.001985 Mn\n0.255142 0.750234 0.498699 Mn\n0.756407 0.252069 0.003167 Mn\n0.754411 0.249654 0.499542 Mn\n0.754910 0.748166 0.498725 Mn\n0.108164 0.091162 0.246859 Mn\n0.112120 0.095028 0.749651 Mn\n0.109634 0.599035 0.248875 Mn\n0.111094 0.599681 0.750692 Mn\n0.607138 0.092900 0.244340 Mn\n0.606595 0.098301 0.747281 Mn\n0.608982 0.595596 0.248868 Mn\n0.614498 0.598690 0.754806 Mn\n0.357585 0.405317 0.248844 Mn\n0.364175 0.403023 0.750805 Mn\n0.356387 0.901662 0.250102 Mn\n0.361201 0.904047 0.750316 Mn\n0.860165 0.405333 0.249472 Mn\n0.861296 0.407682 0.755701 Mn\n0.860859 0.899521 0.245951 Mn\n0.866296 0.902101 0.751664 Mn\n0.127849 0.116351 0.491485 O\n0.127025 0.118514 0.990904 O\n0.120786 0.623449 0.488472 O\n0.121820 0.625380 0.990290 O\n0.623307 0.121046 0.492101 O\n0.625204 0.120326 0.994396 O\n0.621100 0.622478 0.488316 O\n0.627859 0.623415 0.988299 O\n0.134109 0.384236 0.015256 O\n0.132217 0.377108 0.506654 O\n0.137445 0.881425 0.013599 O\n0.136613 0.880568 0.507918 O\n0.640456 0.378270 0.013784 O\n0.630544 0.378300 0.505205 O\n0.639078 0.879794 0.015958 O\n0.628383 0.874328 0.503187 O\n0.371469 0.114658 0.490628 O\n0.374424 0.113455 0.991325 O\n0.375215 0.621290 0.487778 O\n0.374781 0.628188 0.993059 O\n0.877203 0.118086 0.492610 O\n0.877944 0.119903 0.993903 O\n0.875264 0.621142 0.489211 O\n0.875789 0.617818 0.987358 O\n0.383545 0.379853 0.014666 O\n0.381953 0.379414 0.506805 O\n0.387939 0.882998 0.014235 O\n0.381116 0.882432 0.507549 O\n0.885938 0.387774 0.013906 O\n0.881889 0.379888 0.506053 O\n0.890844 0.883770 0.015120 O\n0.884165 0.876516 0.504442 O\n0.081762 0.091578 0.128352 O\n0.080449 0.080964 0.633613 O\n0.074627 0.596994 0.127325 O\n0.073034 0.585077 0.634105 O\n0.577445 0.091792 0.130034 O\n0.573498 0.083335 0.631508 O\n0.581133 0.598197 0.137302 O\n0.575309 0.585210 0.633251 O\n0.437752 0.414854 0.363423 O\n0.444850 0.411797 0.864917 O\n0.439559 0.910541 0.365382 O\n0.450932 0.907480 0.875424 O\n0.938178 0.414918 0.364511 O\n0.946079 0.415535 0.872448 O\n0.947857 0.906260 0.367297 O\n0.950303 0.908494 0.874490 O\n0.334802 0.289007 0.140226 O\n0.326580 0.293980 0.635733 O\n0.329440 0.789078 0.139999 O\n0.321646 0.792822 0.628444 O\n0.838345 0.291376 0.140536 O\n0.825868 0.305469 0.640208 O\n0.832154 0.778470 0.125820 O\n0.823677 0.796988 0.630414 O\n0.188264 0.199422 0.365169 O\n0.189422 0.204733 0.862107 O\n0.198343 0.710849 0.369407 O\n0.195514 0.711760 0.861885 O\n0.686128 0.193357 0.359249 O\n0.687730 0.208096 0.860884 O\n0.693501 0.696959 0.363876 O\n0.706066 0.713267 0.875441 O\n0.424587 0.062245 0.241642 O\n0.427284 0.071260 0.743661 O\n0.429721 0.572331 0.248650 O\n0.432964 0.571094 0.758403 O\n0.924491 0.067340 0.240573 O\n0.937298 0.069643 0.750241 O\n0.924112 0.568433 0.248550 O\n0.938384 0.574502 0.759117 O\n0.179504 0.424545 0.240927 O\n0.185705 0.438379 0.751218 O\n0.178840 0.921659 0.248440 O\n0.183344 0.936418 0.759573 O\n0.674644 0.426370 0.240752 O\n0.686278 0.430708 0.758755 O\n0.673833 0.929284 0.240480 O\n0.686556 0.943842 0.751965 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr-Ti",
"density": 4.307729601256873,
"density_atomic": 0.0739307553020124,
"volume": 1947.768549255986,
"volume_molar": 8.145650258000376,
"formula_full": "Sr16 Ca16 Ti4 Mn28 O80",
"formula_reduced": "Sr4Ca4TiMn7O20",
"formula_anonymous": "AB4C4D7E20",
"energy": -1129.13615259,
"energy_per_atom": -7.841223281874999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1027.47215259,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 115.5522249,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:01.597000Z",
"spacegroup": 1
},
{
"id": "mp-1077695",
"created_at": "2022-09-04T14:41:35.767605Z",
"structure_string": "Sr12 Ca20 Ti4 Mn28 O80\n1.0\n-0.003886 -0.001310 10.998933\n11.198979 -0.007151 -0.003934\n-5.606807 15.602226 -5.499214\nSr Ca Ti Mn O\n12 20 4 28 80\ndirect\n0.311332 0.561016 0.609875 Sr\n0.805944 0.057606 0.606867 Sr\n0.806302 0.560276 0.609566 Sr\n0.197953 0.438120 0.388300 Sr\n0.200165 0.440396 0.891302 Sr\n0.697445 0.937495 0.386699 Sr\n0.058356 0.296675 0.607659 Sr\n0.059727 0.801182 0.609936 Sr\n0.559357 0.299893 0.609997 Sr\n0.446928 0.203265 0.888564 Sr\n0.947197 0.197199 0.386612 Sr\n0.947201 0.202009 0.889027 Sr\n0.306250 0.067017 0.111139 Ca\n0.305156 0.059859 0.602787 Ca\n0.312186 0.567911 0.111097 Ca\n0.805171 0.068560 0.109725 Ca\n0.803135 0.562064 0.111775 Ca\n0.198288 0.934412 0.392750 Ca\n0.194674 0.936619 0.892025 Ca\n0.699755 0.436371 0.392695 Ca\n0.695798 0.433433 0.893335 Ca\n0.697985 0.937452 0.890486 Ca\n0.055420 0.292743 0.109552 Ca\n0.058883 0.796252 0.110195 Ca\n0.554984 0.296072 0.109980 Ca\n0.550649 0.792873 0.109768 Ca\n0.556347 0.794020 0.605899 Ca\n0.450209 0.206742 0.392803 Ca\n0.448270 0.706391 0.393619 Ca\n0.441981 0.701221 0.891878 Ca\n0.951512 0.706387 0.392938 Ca\n0.949530 0.707452 0.894292 Ca\n0.007624 0.000623 0.002950 Ti\n0.007374 0.505714 0.006193 Ti\n0.503970 0.998656 0.998680 Ti\n0.754918 0.749491 0.001969 Ti\n0.005581 0.995923 0.497033 Mn\n0.002461 0.499567 0.497133 Mn\n0.502861 0.998006 0.498138 Mn\n0.506856 0.500928 0.003099 Mn\n0.504567 0.500922 0.497619 Mn\n0.256057 0.251607 0.003327 Mn\n0.254461 0.247613 0.496241 Mn\n0.256291 0.753312 0.003081 Mn\n0.256968 0.750614 0.499317 Mn\n0.756369 0.250827 0.002683 Mn\n0.752390 0.248993 0.497101 Mn\n0.753246 0.746262 0.497088 Mn\n0.111019 0.089843 0.247446 Mn\n0.111817 0.092477 0.749809 Mn\n0.110121 0.598654 0.249585 Mn\n0.111252 0.599214 0.750269 Mn\n0.604748 0.096868 0.245602 Mn\n0.603326 0.091988 0.745823 Mn\n0.609674 0.593176 0.251515 Mn\n0.616489 0.603857 0.754887 Mn\n0.360306 0.403899 0.249597 Mn\n0.365360 0.403471 0.749958 Mn\n0.355907 0.906010 0.252771 Mn\n0.366716 0.904949 0.750095 Mn\n0.856322 0.406884 0.251120 Mn\n0.860136 0.409885 0.756311 Mn\n0.860254 0.899812 0.244759 Mn\n0.859298 0.900500 0.750405 Mn\n0.127948 0.116928 0.491386 O\n0.126800 0.120051 0.990431 O\n0.121214 0.624067 0.488976 O\n0.122320 0.626126 0.990882 O\n0.619204 0.121306 0.488699 O\n0.627404 0.117075 0.991968 O\n0.620883 0.617026 0.483806 O\n0.627219 0.623494 0.986407 O\n0.134926 0.384785 0.016192 O\n0.131265 0.377232 0.505126 O\n0.138948 0.882681 0.014758 O\n0.137346 0.880225 0.507656 O\n0.639769 0.376635 0.014046 O\n0.628492 0.377161 0.501544 O\n0.641138 0.881297 0.018316 O\n0.626871 0.871913 0.504919 O\n0.372662 0.115075 0.488208 O\n0.374798 0.113006 0.990034 O\n0.378247 0.622327 0.487966 O\n0.375668 0.628895 0.995318 O\n0.876260 0.118162 0.492707 O\n0.874925 0.116897 0.991894 O\n0.871144 0.615903 0.485577 O\n0.873747 0.615875 0.984385 O\n0.383505 0.380138 0.015531 O\n0.384127 0.378520 0.505135 O\n0.388804 0.883812 0.014092 O\n0.385722 0.882873 0.511529 O\n0.885019 0.386477 0.013521 O\n0.878714 0.379341 0.503024 O\n0.892678 0.886041 0.017603 O\n0.883354 0.874682 0.503344 O\n0.085661 0.094420 0.128465 O\n0.079730 0.078142 0.632972 O\n0.074197 0.597863 0.127847 O\n0.070260 0.583381 0.632861 O\n0.575367 0.093992 0.129473 O\n0.574670 0.082183 0.630370 O\n0.583323 0.595500 0.138061 O\n0.574999 0.591326 0.630852 O\n0.439935 0.410154 0.364442 O\n0.444325 0.413189 0.865194 O\n0.438888 0.909314 0.367425 O\n0.459022 0.906429 0.874793 O\n0.939002 0.415754 0.365396 O\n0.947789 0.414618 0.871492 O\n0.948118 0.906753 0.366854 O\n0.951804 0.908442 0.874582 O\n0.338644 0.288855 0.140263 O\n0.326239 0.295877 0.632634 O\n0.332489 0.793548 0.141965 O\n0.326680 0.791756 0.627806 O\n0.837011 0.293173 0.141179 O\n0.822563 0.309600 0.639644 O\n0.834864 0.775281 0.125421 O\n0.818954 0.794268 0.626554 O\n0.194954 0.200741 0.367776 O\n0.189204 0.204623 0.862039 O\n0.200463 0.710954 0.370835 O\n0.198868 0.711572 0.861943 O\n0.686145 0.199437 0.360466 O\n0.685969 0.205060 0.858980 O\n0.693945 0.700922 0.366704 O\n0.709699 0.724576 0.875499 O\n0.422401 0.072229 0.249756 O\n0.423015 0.076902 0.742301 O\n0.427691 0.572724 0.249587 O\n0.434800 0.571683 0.758375 O\n0.923855 0.068109 0.239875 O\n0.933796 0.068986 0.749188 O\n0.922557 0.568956 0.249506 O\n0.938435 0.576557 0.759564 O\n0.180196 0.423736 0.241076 O\n0.185935 0.437659 0.750459 O\n0.176299 0.915828 0.249411 O\n0.186285 0.935451 0.759826 O\n0.672389 0.420979 0.249070 O\n0.686218 0.432391 0.759938 O\n0.671986 0.931186 0.240363 O\n0.672405 0.929365 0.751194 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr-Ti",
"density": 4.202693368316238,
"density_atomic": 0.07494884401209616,
"volume": 1921.3104871472003,
"volume_molar": 8.035001525878203,
"formula_full": "Sr12 Ca20 Ti4 Mn28 O80",
"formula_reduced": "Sr3Ca5TiMn7O20",
"formula_anonymous": "AB3C5D7E20",
"energy": -1130.99426498,
"energy_per_atom": -7.854126840138889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1029.33026498,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 115.5852959,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:29.584000Z",
"spacegroup": 1
},
{
"id": "mp-1076207",
"created_at": "2022-09-04T14:39:08.164046Z",
"structure_string": "Ca28 Mg4 Ti4 Mn28 O80\n1.0\n-0.024648 -0.057951 10.914664\n11.155274 0.014015 -0.024895\n-5.545438 15.023059 -5.524998\nCa Mg Ti Mn O\n28 4 4 28 80\ndirect\n0.306147 0.064840 0.605844 Ca\n0.309064 0.565163 0.608139 Ca\n0.807719 0.062112 0.605119 Ca\n0.802092 0.560472 0.109675 Ca\n0.806839 0.564761 0.608838 Ca\n0.195724 0.432206 0.390050 Ca\n0.203321 0.435512 0.895736 Ca\n0.194116 0.936386 0.388177 Ca\n0.190147 0.941622 0.893163 Ca\n0.694501 0.433201 0.391602 Ca\n0.686422 0.430357 0.889637 Ca\n0.690172 0.934116 0.389568 Ca\n0.692378 0.940768 0.889796 Ca\n0.055799 0.293584 0.111726 Ca\n0.051503 0.290181 0.605968 Ca\n0.056623 0.795144 0.608921 Ca\n0.555535 0.299666 0.111200 Ca\n0.557147 0.293511 0.606823 Ca\n0.547554 0.781109 0.112952 Ca\n0.557077 0.792473 0.607573 Ca\n0.441167 0.203292 0.386618 Ca\n0.444733 0.210019 0.892410 Ca\n0.444718 0.707067 0.388060 Ca\n0.432759 0.701195 0.885701 Ca\n0.939128 0.203442 0.386997 Ca\n0.945487 0.199034 0.890769 Ca\n0.953138 0.707395 0.391306 Ca\n0.947513 0.704925 0.890087 Ca\n0.282819 0.084886 0.123819 Mg\n0.276293 0.584585 0.119754 Mg\n0.778031 0.089553 0.121826 Mg\n0.032118 0.785308 0.124084 Mg\n0.013699 0.996718 0.008357 Ti\n0.005165 0.500107 0.996644 Ti\n0.504497 0.002138 0.002389 Ti\n0.758273 0.757765 0.003478 Ti\n0.004825 0.996194 0.496381 Mn\n0.008260 0.500157 0.499793 Mn\n0.503799 0.997714 0.497483 Mn\n0.505082 0.499581 0.000676 Mn\n0.507572 0.499186 0.498839 Mn\n0.260489 0.251692 0.005657 Mn\n0.254353 0.250927 0.498637 Mn\n0.261653 0.751964 0.001975 Mn\n0.259285 0.750173 0.500514 Mn\n0.758621 0.245086 0.000934 Mn\n0.755526 0.248486 0.498262 Mn\n0.755471 0.746685 0.497796 Mn\n0.091886 0.088134 0.245207 Mn\n0.107541 0.101393 0.750921 Mn\n0.108412 0.599912 0.250256 Mn\n0.105793 0.590367 0.750352 Mn\n0.594637 0.088931 0.245781 Mn\n0.610446 0.099738 0.748963 Mn\n0.598140 0.595505 0.247179 Mn\n0.615597 0.592927 0.752164 Mn\n0.355394 0.407104 0.246233 Mn\n0.355783 0.401155 0.748237 Mn\n0.339561 0.900747 0.240866 Mn\n0.364167 0.911224 0.751262 Mn\n0.858773 0.406105 0.251331 Mn\n0.858405 0.399392 0.750472 Mn\n0.850667 0.907378 0.245808 Mn\n0.864203 0.905001 0.750619 Mn\n0.122531 0.121305 0.488752 O\n0.117262 0.129577 0.984664 O\n0.124791 0.618334 0.482832 O\n0.121997 0.625122 0.980498 O\n0.619620 0.117678 0.483315 O\n0.619912 0.123308 0.979580 O\n0.623410 0.617231 0.483434 O\n0.624207 0.636146 0.988019 O\n0.164794 0.400022 0.034185 O\n0.140383 0.383351 0.518224 O\n0.179002 0.911737 0.026224 O\n0.139998 0.881322 0.517427 O\n0.643341 0.377484 0.009591 O\n0.639829 0.381019 0.516931 O\n0.678379 0.907934 0.028456 O\n0.636592 0.879066 0.512822 O\n0.371958 0.117632 0.487763 O\n0.371549 0.108784 0.981721 O\n0.373707 0.615378 0.481459 O\n0.368157 0.614804 0.979793 O\n0.869658 0.111458 0.480817 O\n0.873604 0.101772 0.989339 O\n0.872173 0.613330 0.478930 O\n0.868161 0.598617 0.979802 O\n0.392867 0.370947 0.011733 O\n0.387674 0.383867 0.513567 O\n0.412502 0.872791 0.016589 O\n0.389988 0.885560 0.517534 O\n0.898343 0.376528 0.017173 O\n0.888329 0.383682 0.514630 O\n0.933385 0.860875 0.026255 O\n0.884154 0.878052 0.507263 O\n0.101047 0.106669 0.133149 O\n0.073728 0.092174 0.632122 O\n0.090148 0.612772 0.129860 O\n0.081520 0.599749 0.629438 O\n0.594318 0.105530 0.128698 O\n0.581267 0.094740 0.631866 O\n0.593173 0.587443 0.133095 O\n0.582030 0.597899 0.629150 O\n0.452213 0.401480 0.368465 O\n0.447248 0.406390 0.866016 O\n0.438957 0.906173 0.367854 O\n0.465786 0.900561 0.873955 O\n0.954175 0.399655 0.370575 O\n0.969175 0.396673 0.875546 O\n0.955736 0.904715 0.368332 O\n0.960918 0.904095 0.876004 O\n0.340068 0.264170 0.130433 O\n0.329613 0.287851 0.632173 O\n0.338175 0.761734 0.127531 O\n0.336580 0.781768 0.630510 O\n0.825717 0.272622 0.129377 O\n0.832456 0.277335 0.627217 O\n0.848710 0.770524 0.130694 O\n0.835948 0.782994 0.627706 O\n0.194119 0.211462 0.369179 O\n0.197077 0.214698 0.869895 O\n0.200137 0.721209 0.371245 O\n0.203304 0.726547 0.871683 O\n0.694960 0.216437 0.368508 O\n0.707945 0.210210 0.867906 O\n0.679166 0.711167 0.364998 O\n0.714829 0.728267 0.876656 O\n0.400097 0.074975 0.238664 O\n0.428639 0.087600 0.750908 O\n0.406826 0.581659 0.236525 O\n0.423923 0.565595 0.749843 O\n0.897440 0.082371 0.237429 O\n0.925673 0.081460 0.749794 O\n0.921596 0.575890 0.249065 O\n0.917037 0.575260 0.750462 O\n0.169014 0.427801 0.249615 O\n0.174651 0.415468 0.750635 O\n0.147432 0.908901 0.239678 O\n0.176735 0.939649 0.751857 O\n0.669274 0.437034 0.251227 O\n0.669099 0.415433 0.752119 O\n0.662281 0.916498 0.248123 O\n0.676024 0.936515 0.749495 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Ca",
"Mg",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mg-Mn-O-Ti",
"density": 3.8450120356208535,
"density_atomic": 0.07884320072966014,
"volume": 1826.409870062878,
"volume_molar": 7.63812314095275,
"formula_full": "Ca28 Mg4 Ti4 Mn28 O80",
"formula_reduced": "Ca7MgTiMn7O20",
"formula_anonymous": "ABC7D7E20",
"energy": -1130.30321861,
"energy_per_atom": -7.849327907013889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1028.63921861,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 115.5892299,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:37.471000Z",
"spacegroup": 1
},
{
"id": "mp-1077688",
"created_at": "2022-09-04T14:40:25.463455Z",
"structure_string": "Sr4 Ca28 Ti4 Mn28 O80\n1.0\n-0.013575 0.007979 10.904118\n11.162224 0.002347 -0.013689\n-5.570524 15.398541 -5.434344\nSr Ca Ti Mn O\n4 28 4 28 80\ndirect\n0.309781 0.561618 0.609732 Sr\n0.057249 0.297264 0.609917 Sr\n0.561453 0.300129 0.611166 Sr\n0.446669 0.202001 0.888029 Sr\n0.305832 0.066528 0.112438 Ca\n0.304320 0.059659 0.603470 Ca\n0.310704 0.565695 0.111053 Ca\n0.807378 0.069106 0.112970 Ca\n0.805438 0.061935 0.604916 Ca\n0.804411 0.562867 0.112088 Ca\n0.805175 0.565006 0.606141 Ca\n0.199617 0.435409 0.392337 Ca\n0.199968 0.436566 0.893089 Ca\n0.196555 0.934287 0.391516 Ca\n0.193260 0.936167 0.889254 Ca\n0.699873 0.435401 0.392831 Ca\n0.694897 0.432663 0.891565 Ca\n0.700281 0.935203 0.390973 Ca\n0.696568 0.938067 0.889433 Ca\n0.057958 0.295738 0.111580 Ca\n0.060523 0.794681 0.111324 Ca\n0.055332 0.795993 0.606692 Ca\n0.556824 0.298161 0.111402 Ca\n0.552176 0.793684 0.112578 Ca\n0.556613 0.794845 0.606872 Ca\n0.448634 0.206070 0.392189 Ca\n0.449234 0.705476 0.392076 Ca\n0.441247 0.702582 0.891368 Ca\n0.947385 0.204305 0.390778 Ca\n0.948578 0.205209 0.888924 Ca\n0.949131 0.705095 0.391681 Ca\n0.948354 0.705599 0.889662 Ca\n0.006461 0.001331 0.000699 Ti\n0.005867 0.500189 0.000033 Ti\n0.505679 0.000965 0.002293 Ti\n0.755622 0.751069 0.002171 Ti\n0.005195 0.996102 0.497420 Mn\n0.003815 0.499922 0.497639 Mn\n0.505930 0.998139 0.498132 Mn\n0.507020 0.501789 0.001575 Mn\n0.506625 0.501221 0.498268 Mn\n0.255595 0.251080 0.001632 Mn\n0.254377 0.248253 0.496310 Mn\n0.254860 0.751339 0.000621 Mn\n0.256523 0.749523 0.498284 Mn\n0.757198 0.249681 0.001109 Mn\n0.755338 0.248642 0.497587 Mn\n0.756786 0.749742 0.499037 Mn\n0.109294 0.093711 0.249748 Mn\n0.102885 0.093143 0.747139 Mn\n0.111864 0.595092 0.250577 Mn\n0.106546 0.599131 0.749098 Mn\n0.610107 0.095015 0.250696 Mn\n0.609120 0.092616 0.745604 Mn\n0.612742 0.595678 0.251981 Mn\n0.615875 0.601928 0.753693 Mn\n0.359075 0.404592 0.252302 Mn\n0.363555 0.404264 0.751942 Mn\n0.359634 0.904771 0.252969 Mn\n0.361602 0.904324 0.748473 Mn\n0.858904 0.403396 0.252151 Mn\n0.862335 0.404745 0.751049 Mn\n0.857602 0.904222 0.249843 Mn\n0.860806 0.904184 0.748683 Mn\n0.123359 0.117183 0.486038 O\n0.122480 0.119652 0.985006 O\n0.121285 0.620403 0.485315 O\n0.122649 0.620492 0.985995 O\n0.621821 0.117007 0.483871 O\n0.628013 0.116816 0.989316 O\n0.622820 0.619673 0.484571 O\n0.624590 0.621567 0.986344 O\n0.140334 0.380322 0.017213 O\n0.130350 0.377244 0.504820 O\n0.138581 0.883070 0.015354 O\n0.136753 0.879934 0.513009 O\n0.640918 0.376029 0.014091 O\n0.636085 0.380737 0.507959 O\n0.639277 0.880828 0.017511 O\n0.636449 0.878370 0.511677 O\n0.372923 0.114233 0.486631 O\n0.370962 0.116389 0.989736 O\n0.373704 0.616536 0.483625 O\n0.370212 0.623626 0.989238 O\n0.872351 0.113933 0.484550 O\n0.874816 0.116930 0.986820 O\n0.872568 0.617280 0.484697 O\n0.873884 0.614687 0.984196 O\n0.385550 0.383912 0.014344 O\n0.384623 0.380010 0.506547 O\n0.387984 0.883441 0.014245 O\n0.387697 0.882368 0.512095 O\n0.886966 0.383115 0.012842 O\n0.882629 0.384942 0.510213 O\n0.890033 0.886576 0.017243 O\n0.887720 0.882198 0.513827 O\n0.081429 0.096040 0.128039 O\n0.076170 0.083447 0.630938 O\n0.078446 0.594037 0.127401 O\n0.073485 0.589040 0.631358 O\n0.578424 0.095034 0.128013 O\n0.580625 0.083776 0.629612 O\n0.579764 0.593514 0.129540 O\n0.578399 0.591932 0.629210 O\n0.446294 0.408996 0.366893 O\n0.448792 0.413993 0.870773 O\n0.445865 0.907337 0.367900 O\n0.453612 0.907246 0.873166 O\n0.944033 0.409140 0.367084 O\n0.957749 0.405081 0.873942 O\n0.949756 0.903126 0.370460 O\n0.952304 0.905385 0.872531 O\n0.334361 0.290164 0.140283 O\n0.321967 0.293535 0.631754 O\n0.331127 0.792295 0.139599 O\n0.327986 0.789060 0.626697 O\n0.836031 0.291847 0.139277 O\n0.821473 0.284240 0.627075 O\n0.833762 0.779547 0.127442 O\n0.828759 0.783545 0.627154 O\n0.199174 0.212132 0.369381 O\n0.187387 0.208467 0.859973 O\n0.200351 0.715925 0.371093 O\n0.192747 0.713854 0.861880 O\n0.700037 0.214902 0.370786 O\n0.693053 0.205074 0.859991 O\n0.699637 0.716232 0.371877 O\n0.707830 0.724343 0.874953 O\n0.419201 0.071311 0.250523 O\n0.425049 0.075744 0.741779 O\n0.421619 0.570175 0.250055 O\n0.431540 0.573235 0.757303 O\n0.919897 0.078916 0.249883 O\n0.921156 0.082380 0.748180 O\n0.921172 0.568672 0.250047 O\n0.926639 0.581245 0.749435 O\n0.176281 0.418971 0.250684 O\n0.180928 0.438529 0.757768 O\n0.175335 0.918308 0.250522 O\n0.171734 0.930190 0.750753 O\n0.675336 0.419176 0.250505 O\n0.679511 0.432054 0.759450 O\n0.667915 0.919095 0.249469 O\n0.671217 0.927397 0.749832 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr-Ti",
"density": 3.969988603658636,
"density_atomic": 0.0768063207125673,
"volume": 1874.8456984275026,
"volume_molar": 7.84068381889648,
"formula_full": "Sr4 Ca28 Ti4 Mn28 O80",
"formula_reduced": "SrCa7TiMn7O20",
"formula_anonymous": "ABC7D7E20",
"energy": -1134.9204714,
"energy_per_atom": -7.8813921625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1033.2564714,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 115.6730124,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:48.132000Z",
"spacegroup": 1
},
{
"id": "mp-1099745",
"created_at": "2022-09-04T14:45:36.608264Z",
"structure_string": "Sr4 Ca28 Fe8 Co24 O80\n1.0\n-0.036398 0.007071 10.660556\n11.161460 0.007159 -0.037604\n-5.552895 15.220941 -5.302001\nSr Ca Fe Co O\n4 28 8 24 80\ndirect\n0.302812 0.561227 0.607308 Sr\n0.054714 0.297241 0.609537 Sr\n0.555711 0.293589 0.610401 Sr\n0.450524 0.200828 0.890809 Sr\n0.304417 0.069404 0.108588 Ca\n0.301961 0.065781 0.605071 Ca\n0.306375 0.567903 0.111609 Ca\n0.805665 0.064451 0.108546 Ca\n0.801794 0.065557 0.606412 Ca\n0.808683 0.565890 0.110577 Ca\n0.809109 0.567086 0.606004 Ca\n0.189174 0.433190 0.387696 Ca\n0.197038 0.434558 0.896918 Ca\n0.193019 0.930628 0.389322 Ca\n0.195894 0.936898 0.894715 Ca\n0.701656 0.434544 0.389987 Ca\n0.701658 0.431443 0.897762 Ca\n0.696422 0.930033 0.388762 Ca\n0.696921 0.937114 0.894914 Ca\n0.056195 0.293537 0.108717 Ca\n0.052075 0.793545 0.108821 Ca\n0.054454 0.787145 0.604616 Ca\n0.558266 0.291939 0.110130 Ca\n0.556149 0.792418 0.111300 Ca\n0.555566 0.793835 0.608092 Ca\n0.443033 0.207640 0.388151 Ca\n0.448140 0.705647 0.388706 Ca\n0.446481 0.714468 0.896079 Ca\n0.941709 0.208462 0.389297 Ca\n0.950029 0.209522 0.894720 Ca\n0.947137 0.703628 0.389515 Ca\n0.945113 0.714997 0.895366 Ca\n0.103836 0.088520 0.749850 Fe\n0.105278 0.597633 0.752974 Fe\n0.611733 0.597050 0.754108 Fe\n0.359329 0.412559 0.755346 Fe\n0.354663 0.909224 0.248779 Fe\n0.356131 0.907011 0.748158 Fe\n0.857465 0.410676 0.753344 Fe\n0.854777 0.908074 0.750757 Fe\n0.005732 0.001292 0.000997 Co\n0.003818 0.997886 0.498063 Co\n0.006869 0.500805 0.001288 Co\n0.001560 0.498163 0.494145 Co\n0.507162 0.000024 0.003350 Co\n0.502384 0.993659 0.492880 Co\n0.507995 0.500572 0.001778 Co\n0.504772 0.499109 0.495926 Co\n0.257021 0.251933 0.002270 Co\n0.247927 0.245462 0.491667 Co\n0.256516 0.752108 0.003031 Co\n0.254742 0.748447 0.497763 Co\n0.759491 0.250134 0.004129 Co\n0.752765 0.247598 0.495837 Co\n0.755868 0.750545 0.001177 Co\n0.758006 0.749489 0.499907 Co\n0.104316 0.092606 0.247860 Co\n0.109570 0.594528 0.249547 Co\n0.608942 0.094236 0.249896 Co\n0.610795 0.091931 0.749613 Co\n0.608907 0.593788 0.249669 Co\n0.357763 0.406664 0.249510 Co\n0.857964 0.406160 0.249556 Co\n0.857235 0.905019 0.249849 Co\n0.124670 0.121136 0.483670 O\n0.123617 0.121799 0.988511 O\n0.117755 0.615237 0.480086 O\n0.126994 0.628112 0.989484 O\n0.616533 0.113346 0.485288 O\n0.630129 0.119203 0.993563 O\n0.628252 0.626155 0.486829 O\n0.623479 0.617432 0.992031 O\n0.139470 0.385153 0.015862 O\n0.126168 0.376226 0.504006 O\n0.137271 0.884662 0.017715 O\n0.134190 0.880090 0.508724 O\n0.642464 0.381734 0.019174 O\n0.628315 0.382804 0.505252 O\n0.633350 0.877728 0.014738 O\n0.637190 0.881631 0.514370 O\n0.367990 0.109677 0.480466 O\n0.374969 0.116453 0.993887 O\n0.379318 0.612425 0.485519 O\n0.371971 0.616736 0.985009 O\n0.870256 0.112020 0.484470 O\n0.874431 0.116915 0.986773 O\n0.874371 0.615054 0.482222 O\n0.874630 0.617030 0.989073 O\n0.390535 0.389809 0.014545 O\n0.376704 0.370907 0.503394 O\n0.383228 0.879163 0.014774 O\n0.389818 0.883857 0.507817 O\n0.887297 0.381492 0.013863 O\n0.880833 0.387875 0.510167 O\n0.887461 0.885533 0.016618 O\n0.881807 0.876007 0.509921 O\n0.085943 0.103547 0.141578 O\n0.087605 0.093719 0.638655 O\n0.086656 0.604080 0.141838 O\n0.079357 0.598628 0.638077 O\n0.587923 0.102645 0.143014 O\n0.591961 0.094971 0.642232 O\n0.586920 0.603859 0.142218 O\n0.588760 0.600160 0.640360 O\n0.445993 0.397784 0.356962 O\n0.456709 0.401909 0.863814 O\n0.450331 0.890893 0.356534 O\n0.448223 0.901124 0.860004 O\n0.940237 0.401206 0.359989 O\n0.952109 0.396659 0.861530 O\n0.943411 0.895700 0.357187 O\n0.950645 0.898554 0.860797 O\n0.337085 0.291285 0.142172 O\n0.331127 0.291369 0.642865 O\n0.338936 0.784981 0.140090 O\n0.336773 0.790821 0.636649 O\n0.841369 0.287919 0.144114 O\n0.828138 0.288046 0.641749 O\n0.836038 0.788585 0.142669 O\n0.840676 0.786877 0.640297 O\n0.192039 0.210525 0.354497 O\n0.192994 0.212500 0.859617 O\n0.197533 0.709648 0.357083 O\n0.197859 0.720034 0.861062 O\n0.694670 0.210486 0.356994 O\n0.693739 0.207385 0.857676 O\n0.695529 0.710055 0.357256 O\n0.703389 0.719090 0.862879 O\n0.423854 0.069031 0.249177 O\n0.422972 0.062997 0.742023 O\n0.426098 0.568018 0.249830 O\n0.432053 0.573636 0.757869 O\n0.923642 0.067549 0.249751 O\n0.921118 0.069831 0.749874 O\n0.927263 0.566875 0.249705 O\n0.922879 0.572203 0.751675 O\n0.175188 0.432546 0.249121 O\n0.180439 0.442054 0.759547 O\n0.173171 0.931002 0.249300 O\n0.173559 0.928495 0.750290 O\n0.675915 0.432124 0.248860 O\n0.680221 0.438866 0.759910 O\n0.674754 0.932464 0.250141 O\n0.673506 0.926808 0.751176 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Fe",
"Co",
"O"
],
"chemical_system": "Ca-Co-Fe-O-Sr",
"density": 4.228295341812704,
"density_atomic": 0.0794735323070775,
"volume": 1811.9239930546803,
"volume_molar": 7.577542592080935,
"formula_full": "Sr4 Ca28 Fe8 Co24 O80",
"formula_reduced": "SrCa7Fe2(Co3O10)2",
"formula_anonymous": "AB2C6D7E20",
"energy": -1015.59237154,
"energy_per_atom": -7.052724802361111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -903.27237154,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 115.9980497,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:10.281000Z",
"spacegroup": 1
},
{
"id": "mp-1247704",
"created_at": "2022-09-04T14:45:27.532844Z",
"structure_string": "Ca32 Mn28 Cr4 O84\n1.0\n10.967618 -0.051564 -0.166400\n-0.067344 15.435192 0.015687\n-0.160977 0.013332 10.971595\nCa Mn Cr O\n32 28 4 84\ndirect\n0.997082 0.107415 0.511578 Ca\n0.997671 0.111890 0.007019 Ca\n0.010371 0.623708 0.510977 Ca\n0.016362 0.622156 0.991803 Ca\n0.543170 0.125641 0.477110 Ca\n0.545161 0.128843 0.988128 Ca\n0.528462 0.629239 0.511983 Ca\n0.532440 0.621956 0.973378 Ca\n0.511897 0.386719 0.985193 Ca\n0.495447 0.379896 0.511907 Ca\n0.517453 0.860857 0.981804 Ca\n0.491291 0.868890 0.511424 Ca\n0.964439 0.386366 0.005585 Ca\n0.960460 0.387742 0.502542 Ca\n0.956340 0.880558 0.002047 Ca\n0.968565 0.872538 0.509744 Ca\n0.233217 0.393229 0.251741 Ca\n0.236077 0.403856 0.770218 Ca\n0.229354 0.889244 0.270679 Ca\n0.222025 0.873266 0.734705 Ca\n0.748718 0.379806 0.247659 Ca\n0.732955 0.384052 0.752910 Ca\n0.758990 0.869302 0.254266 Ca\n0.736739 0.867236 0.749004 Ca\n0.226654 0.118777 0.240816 Ca\n0.221546 0.111602 0.734760 Ca\n0.238091 0.625713 0.261627 Ca\n0.265865 0.631181 0.740409 Ca\n0.782053 0.116018 0.255144 Ca\n0.781282 0.122565 0.753277 Ca\n0.782892 0.622158 0.254082 Ca\n0.773121 0.623469 0.757242 Ca\n0.993593 0.993653 0.756374 Mn\n0.001361 0.501324 0.253065 Mn\n0.996820 0.499877 0.754478 Mn\n0.504467 0.984971 0.233185 Mn\n0.507140 0.995595 0.736229 Mn\n0.506038 0.490856 0.244395 Mn\n0.496016 0.501142 0.748777 Mn\n0.239735 0.003348 0.511507 Mn\n0.252600 0.515869 0.012208 Mn\n0.238040 0.496232 0.510094 Mn\n0.742258 0.001320 0.997089 Mn\n0.745695 0.997857 0.496374 Mn\n0.751507 0.503033 0.001401 Mn\n0.744307 0.503019 0.501348 Mn\n0.265689 0.244493 0.447919 Mn\n0.260796 0.756324 0.979084 Mn\n0.248995 0.751889 0.498221 Mn\n0.757015 0.249076 0.003708 Mn\n0.751400 0.250540 0.503537 Mn\n0.753951 0.746154 0.000489 Mn\n0.752744 0.746114 0.504797 Mn\n0.992965 0.256664 0.762402 Mn\n0.998296 0.750961 0.262609 Mn\n0.997700 0.750459 0.750125 Mn\n0.516518 0.253054 0.252259 Mn\n0.509417 0.247514 0.751396 Mn\n0.519166 0.749364 0.261980 Mn\n0.503454 0.747350 0.747403 Mn\n0.995394 0.997109 0.254093 Cr\n0.238270 0.995273 0.016623 Cr\n0.268764 0.232849 0.946664 Cr\n0.992226 0.253043 0.267022 Cr\n0.099640 0.770833 0.608826 O\n0.588663 0.262925 0.095585 O\n0.569656 0.250999 0.586950 O\n0.595681 0.755239 0.107719 O\n0.603198 0.762055 0.600064 O\n0.400893 0.187534 0.342154 O\n0.391138 0.180748 0.857447 O\n0.406547 0.696924 0.360268 O\n0.408094 0.731035 0.895566 O\n0.927291 0.235550 0.413176 O\n0.908792 0.235218 0.920604 O\n0.893929 0.729067 0.407737 O\n0.898410 0.733186 0.900922 O\n0.160154 0.253968 0.283361 O\n0.172884 0.250715 0.810840 O\n0.160490 0.749095 0.337277 O\n0.145350 0.738095 0.850668 O\n0.659802 0.223443 0.344222 O\n0.657241 0.226693 0.856391 O\n0.659215 0.722161 0.352656 O\n0.649281 0.728022 0.854225 O\n0.355200 0.766367 0.641791 O\n0.865793 0.275270 0.153238 O\n0.855422 0.277614 0.652769 O\n0.866308 0.770847 0.141555 O\n0.851407 0.770349 0.647700 O\n0.354120 0.510754 0.166493 O\n0.352475 0.487787 0.643833 O\n0.347480 0.008389 0.166810 O\n0.346526 0.001925 0.658621 O\n0.858248 0.483203 0.146020 O\n0.854521 0.479436 0.645704 O\n0.845369 0.979371 0.142632 O\n0.848833 0.978846 0.647245 O\n0.148193 0.013418 0.361252 O\n0.149475 0.008645 0.862625 O\n0.149126 0.511616 0.357128 O\n0.149117 0.524876 0.862756 O\n0.632422 0.022580 0.342269 O\n0.634995 0.032081 0.851290 O\n0.623765 0.527654 0.362469 O\n0.642111 0.516279 0.856764 O\n0.391358 0.509727 0.905643 O\n0.886785 0.014855 0.393437 O\n0.887037 0.014539 0.895772 O\n0.893244 0.521005 0.389514 O\n0.893024 0.516327 0.897839 O\n0.110961 0.476902 0.107234 O\n0.098523 0.474765 0.618473 O\n0.099327 0.972379 0.109858 O\n0.095634 0.980700 0.618777 O\n0.609801 0.489250 0.105945 O\n0.601092 0.485877 0.611656 O\n0.586337 0.992065 0.080542 O\n0.593747 0.993824 0.582032 O\n0.001728 0.380146 0.294268 O\n0.015502 0.378265 0.799814 O\n0.000857 0.872414 0.294085 O\n0.003088 0.873264 0.794731 O\n0.473103 0.374559 0.293462 O\n0.490176 0.374634 0.774018 O\n0.473063 0.870574 0.291327 O\n0.515344 0.871278 0.773695 O\n0.484935 0.623775 0.719868 O\n0.998199 0.127783 0.217691 O\n0.999200 0.129892 0.724521 O\n0.006614 0.627576 0.213587 O\n0.988839 0.624476 0.718862 O\n0.218586 0.137288 0.030363 O\n0.220673 0.132942 0.529105 O\n0.230361 0.651704 0.055589 O\n0.232632 0.623458 0.525927 O\n0.750388 0.125981 0.044199 O\n0.754615 0.124821 0.536402 O\n0.746980 0.624421 0.038337 O\n0.744331 0.624430 0.545599 O\n0.278304 0.372249 0.472627 O\n0.302446 0.331935 0.016260 O\n0.279863 0.883863 0.474603 O\n0.296646 0.878188 0.994831 O\n0.742403 0.377436 0.461468 O\n0.747553 0.375437 0.969562 O\n0.746729 0.872226 0.463239 O\n0.739893 0.874336 0.965614 O\n",
"nsites": 148,
"nelements": 4,
"elements": [
"Ca",
"Mn",
"Cr",
"O"
],
"chemical_system": "Ca-Cr-Mn-O",
"density": 3.910301622496516,
"density_atomic": 0.07970281572616374,
"volume": 1856.8980110876635,
"volume_molar": 7.555744053874291,
"formula_full": "Ca32 Mn28 Cr4 O84",
"formula_reduced": "Ca8Mn7CrO21",
"formula_anonymous": "AB7C8D21",
"energy": -1150.52418456,
"energy_per_atom": -7.773812057837839,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -1038.11618456,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 115.9992381,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:03.514000Z",
"spacegroup": 1
}
]
}