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{
"id": "mp-705834",
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"structure_string": "Ba2 Fe30 O46\n1.0\n5.864190 -0.021737 27.525069\n2.881077 5.107698 27.525069\n-0.037377 -0.021737 28.142793\nBa Fe O\n2 30 46\ndirect\n0.098994 0.098994 0.098994 Ba\n0.901006 0.901006 0.901006 Ba\n0.304576 0.805114 0.304576 Fe\n0.774378 0.273950 0.774378 Fe\n0.774378 0.774378 0.273950 Fe\n0.726050 0.225622 0.225622 Fe\n0.225622 0.225622 0.726050 Fe\n0.748700 0.748700 0.748700 Fe\n0.194886 0.695424 0.695424 Fe\n0.218132 0.218132 0.218132 Fe\n0.637715 0.637715 0.637715 Fe\n0.977665 0.977665 0.977665 Fe\n0.695424 0.194886 0.695424 Fe\n0.175027 0.175027 0.175027 Fe\n0.432929 0.432929 0.432929 Fe\n0.296340 0.296340 0.296340 Fe\n0.824973 0.824973 0.824973 Fe\n0.304576 0.304576 0.805114 Fe\n0.805114 0.304576 0.304576 Fe\n0.500000 0.000000 0.500000 Fe\n0.781868 0.781868 0.781868 Fe\n0.362285 0.362285 0.362285 Fe\n0.225622 0.726050 0.225622 Fe\n0.251300 0.251300 0.251300 Fe\n0.273950 0.774378 0.774378 Fe\n0.703660 0.703660 0.703660 Fe\n0.500000 0.500000 0.000000 Fe\n0.695424 0.695424 0.194886 Fe\n0.567071 0.567071 0.567071 Fe\n0.500000 0.500000 0.500000 Fe\n0.022335 0.022335 0.022335 Fe\n0.000000 0.500000 0.500000 Fe\n0.968011 0.968011 0.443458 O\n0.385078 0.385078 0.933887 O\n0.044522 0.044522 0.044522 O\n0.904289 0.904289 0.402538 O\n0.807304 0.340796 0.807304 O\n0.459011 0.459011 0.459011 O\n0.031989 0.556542 0.031989 O\n0.472963 0.472963 0.925058 O\n0.095711 0.095711 0.597462 O\n0.597462 0.095711 0.095711 O\n0.151625 0.151625 0.151625 O\n0.527037 0.527037 0.074942 O\n0.807304 0.807304 0.340796 O\n0.527037 0.074942 0.527037 O\n0.192696 0.659204 0.192696 O\n0.363961 0.363961 0.815537 O\n0.363961 0.815537 0.363961 O\n0.815537 0.363961 0.363961 O\n0.443458 0.968011 0.968011 O\n0.933887 0.385078 0.385078 O\n0.031989 0.031989 0.556542 O\n0.540989 0.540989 0.540989 O\n0.074942 0.527037 0.527037 O\n0.192696 0.192696 0.659204 O\n0.184463 0.636039 0.636039 O\n0.848375 0.848375 0.848375 O\n0.904289 0.402538 0.904289 O\n0.556542 0.031989 0.031989 O\n0.472963 0.925058 0.472963 O\n0.681053 0.681053 0.681053 O\n0.595326 0.595326 0.595326 O\n0.614922 0.614922 0.066113 O\n0.066113 0.614922 0.614922 O\n0.925058 0.472963 0.472963 O\n0.659204 0.192696 0.192696 O\n0.340796 0.807304 0.807304 O\n0.402538 0.904289 0.904289 O\n0.385078 0.933887 0.385078 O\n0.955478 0.955478 0.955478 O\n0.095711 0.597462 0.095711 O\n0.404674 0.404674 0.404674 O\n0.636039 0.636039 0.184463 O\n0.614922 0.066113 0.614922 O\n0.968011 0.443458 0.968011 O\n0.636039 0.184463 0.636039 O\n0.318947 0.318947 0.318947 O\n",
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"formula_full": "Ba2 Fe30 O46",
"formula_reduced": "BaFe15O23",
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"updated_at": "2021-11-28T01:35:44.929000Z",
"spacegroup": 166
},
{
"id": "mp-1076863",
"created_at": "2022-09-04T14:43:11.269300Z",
"structure_string": "Ba4 Fe4 O10\n1.0\n-2.903628 2.957986 8.197355\n2.903628 -2.957986 8.197355\n2.903628 2.957986 -8.197355\nBa Fe O\n4 4 10\ndirect\n0.878126 0.387523 0.489966 Ba\n0.121874 0.611840 0.509397 Ba\n0.397558 0.887523 0.509397 Ba\n0.602442 0.111840 0.489966 Ba\n0.000000 0.996854 0.996854 Fe\n0.500000 0.496854 0.996854 Fe\n0.819178 0.775464 0.094642 Fe\n0.180822 0.275464 0.956286 Fe\n0.751574 0.752709 0.495658 O\n0.248426 0.744083 0.001134 O\n0.757051 0.252709 0.001134 O\n0.242949 0.244083 0.495658 O\n0.822528 0.846637 0.950089 O\n0.177472 0.127561 0.024109 O\n0.396549 0.346637 0.024109 O\n0.603451 0.627561 0.950089 O\n0.909355 0.093329 0.502683 O\n0.090645 0.593329 0.183974 O\n",
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"formula_full": "Ba4 Fe4 O10",
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"updated_at": "2021-11-28T01:35:57.302000Z",
"spacegroup": 46
},
{
"id": "mp-1182448",
"created_at": "2022-09-04T14:43:00.206849Z",
"structure_string": "Ba4 Fe9 O20\n1.0\n2.993513 5.171450 0.000000\n-2.993513 5.171450 0.000000\n0.000000 0.157271 14.547138\nBa Fe O\n4 9 20\ndirect\n0.166565 0.166565 0.579506 Ba\n0.833435 0.833435 0.420494 Ba\n0.501228 0.501228 0.737387 Ba\n0.498772 0.498772 0.262613 Ba\n0.500000 0.500000 0.000000 Fe\n0.169913 0.169913 0.824593 Fe\n0.830087 0.830087 0.175407 Fe\n0.837351 0.837351 0.788659 Fe\n0.162649 0.162649 0.211341 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.842855 0.330513 0.924914 O\n0.330513 0.842855 0.924914 O\n0.157145 0.669487 0.075086 O\n0.669487 0.157145 0.075086 O\n0.013803 0.489537 0.754810 O\n0.489537 0.013803 0.754810 O\n0.986197 0.510463 0.245190 O\n0.510463 0.986197 0.245190 O\n0.201332 0.641298 0.570843 O\n0.641298 0.201332 0.570843 O\n0.798668 0.358702 0.429157 O\n0.358702 0.798668 0.429157 O\n0.330736 0.330736 0.925043 O\n0.669264 0.669264 0.074957 O\n0.012897 0.012897 0.753178 O\n0.987103 0.987103 0.246822 O\n0.357752 0.357752 0.423592 O\n0.642248 0.642248 0.576408 O\n0.834782 0.834782 0.925347 O\n0.165218 0.165218 0.074653 O\n",
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"density": 5.057906970270442,
"density_atomic": 0.07326775877441852,
"volume": 450.4027494767858,
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"formula_full": "Ba4 Fe9 O20",
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"formula_anonymous": "A4B9C20",
"energy": -244.41342406,
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},
{
"id": "mp-19285",
"created_at": "2022-09-04T14:42:48.961241Z",
"structure_string": "Ba2 Fe4 O8\n1.0\n2.752352 -4.767213 0.000000\n2.752352 4.767213 0.000000\n0.000000 0.000000 9.244761\nBa Fe O\n2 4 8\ndirect\n0.000000 0.000000 0.750000 Ba\n0.000000 0.000000 0.250000 Ba\n0.333333 0.666667 0.452280 Fe\n0.666667 0.333333 0.952280 Fe\n0.666667 0.333333 0.547720 Fe\n0.333333 0.666667 0.047720 Fe\n0.672216 0.000000 0.500000 O\n0.672216 0.672216 0.000000 O\n0.000000 0.327784 0.000000 O\n0.000000 0.672216 0.500000 O\n0.327784 0.327784 0.500000 O\n0.327784 0.000000 0.000000 O\n0.333333 0.666667 0.250000 O\n0.666667 0.333333 0.750000 O\n",
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"formula_full": "Ba2 Fe4 O8",
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},
{
"id": "mp-1192651",
"created_at": "2022-09-04T14:40:11.639034Z",
"structure_string": "Ba6 Fe6 O18\n1.0\n2.858081 -4.950342 0.000000\n2.858081 4.950342 0.000000\n0.000000 0.000000 14.060108\nBa Fe O\n6 6 18\ndirect\n0.000000 0.000000 0.250000 Ba\n0.000000 0.000000 0.750000 Ba\n0.333333 0.666667 0.410718 Ba\n0.666667 0.333333 0.589282 Ba\n0.666667 0.333333 0.910718 Ba\n0.333333 0.666667 0.089282 Ba\n0.000000 0.000000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.333333 0.666667 0.652469 Fe\n0.666667 0.333333 0.347531 Fe\n0.666667 0.333333 0.152469 Fe\n0.333333 0.666667 0.847531 Fe\n0.515809 0.484191 0.250000 O\n0.515809 0.031618 0.250000 O\n0.968382 0.484191 0.250000 O\n0.484191 0.515809 0.750000 O\n0.484191 0.968382 0.750000 O\n0.031618 0.515809 0.750000 O\n0.837581 0.162419 0.420250 O\n0.837581 0.675161 0.420250 O\n0.324839 0.162419 0.420250 O\n0.162419 0.837581 0.579750 O\n0.162419 0.324839 0.579750 O\n0.675161 0.837581 0.579750 O\n0.162419 0.837581 0.920250 O\n0.162419 0.324839 0.920250 O\n0.675161 0.837581 0.920250 O\n0.837581 0.162419 0.079750 O\n0.837581 0.675161 0.079750 O\n0.324839 0.162419 0.079750 O\n",
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},
{
"id": "mp-1196071",
"created_at": "2022-09-04T14:41:49.967726Z",
"structure_string": "Ba28 Fe28 O70\n1.0\n-7.009182 0.000000 1.093254\n0.000000 -11.926672 0.000000\n6.986649 0.000000 22.751289\nBa Fe O\n28 28 70\ndirect\n0.557732 0.850760 0.613645 Ba\n0.942268 0.350760 0.886355 Ba\n0.442268 0.149240 0.386355 Ba\n0.057732 0.649240 0.113645 Ba\n0.579317 0.112890 0.828839 Ba\n0.920683 0.612890 0.671161 Ba\n0.420683 0.887110 0.171161 Ba\n0.079317 0.387110 0.328839 Ba\n0.678120 0.632194 0.822064 Ba\n0.821880 0.132194 0.677936 Ba\n0.321880 0.367806 0.177936 Ba\n0.178120 0.867806 0.322064 Ba\n0.213624 0.131989 0.538712 Ba\n0.286376 0.631989 0.961288 Ba\n0.786376 0.868011 0.461288 Ba\n0.713624 0.368011 0.038712 Ba\n0.043864 0.116283 0.100495 Ba\n0.456136 0.616283 0.399505 Ba\n0.956136 0.883717 0.899505 Ba\n0.543864 0.383717 0.600495 Ba\n0.196510 0.852463 0.757967 Ba\n0.303490 0.352463 0.742033 Ba\n0.803490 0.147537 0.242033 Ba\n0.696510 0.647537 0.257967 Ba\n0.183228 0.609911 0.535311 Ba\n0.316772 0.109911 0.964689 Ba\n0.816772 0.390089 0.464689 Ba\n0.683228 0.890089 0.035311 Ba\n0.078502 0.851186 0.602495 Fe\n0.421498 0.351186 0.897505 Fe\n0.921498 0.148814 0.397505 Fe\n0.578502 0.648814 0.102495 Fe\n0.301419 0.083747 0.685367 Fe\n0.198581 0.583747 0.814633 Fe\n0.698581 0.916253 0.314633 Fe\n0.801419 0.416253 0.185367 Fe\n0.696737 0.899358 0.760085 Fe\n0.803263 0.399358 0.739915 Fe\n0.303263 0.100642 0.239915 Fe\n0.196737 0.600642 0.260085 Fe\n0.797502 0.652480 0.971639 Fe\n0.702498 0.152480 0.528361 Fe\n0.202498 0.347520 0.028361 Fe\n0.297502 0.847520 0.471639 Fe\n0.463853 0.879202 0.899308 Fe\n0.036147 0.379202 0.600692 Fe\n0.536147 0.120798 0.100692 Fe\n0.963853 0.620798 0.399308 Fe\n0.401391 0.602577 0.674013 Fe\n0.098609 0.102577 0.825987 Fe\n0.598609 0.397423 0.325987 Fe\n0.901391 0.897423 0.174013 Fe\n0.821562 0.122699 0.964827 Fe\n0.678438 0.622699 0.535173 Fe\n0.178438 0.877301 0.035173 Fe\n0.321562 0.377301 0.464827 Fe\n0.500000 0.500000 0.500000 O\n0.000000 0.000000 0.000000 O\n0.354594 0.213542 0.648048 O\n0.145406 0.713542 0.851952 O\n0.645406 0.786458 0.351952 O\n0.854594 0.286458 0.148048 O\n0.791521 0.777001 0.726269 O\n0.708479 0.277001 0.773731 O\n0.208479 0.222999 0.273731 O\n0.291521 0.722999 0.226269 O\n0.887170 0.545927 0.926725 O\n0.612830 0.045927 0.573275 O\n0.112830 0.454073 0.073275 O\n0.387170 0.954073 0.426725 O\n0.497384 0.747710 0.502372 O\n0.002616 0.247710 0.997628 O\n0.502616 0.252290 0.497628 O\n0.997384 0.752290 0.002372 O\n0.632460 -0.000013 0.930234 O\n0.867540 0.499987 0.569766 O\n0.367540 0.000013 0.069766 O\n0.132460 0.500013 0.430234 O\n0.864432 0.760882 0.576910 O\n0.635568 0.260882 0.923090 O\n0.135568 0.239118 0.423090 O\n0.364432 0.739118 0.076910 O\n0.551181 0.620136 0.610255 O\n0.948819 0.120136 0.889745 O\n0.448819 0.379864 0.389745 O\n0.051181 0.879864 0.110255 O\n0.233887 0.483879 0.642883 O\n0.266113 0.983879 0.857117 O\n0.766113 0.516121 0.357117 O\n0.733887 0.016121 0.142883 O\n0.242851 0.746127 0.646764 O\n0.257149 0.246127 0.853236 O\n0.757149 0.253873 0.353236 O\n0.742851 0.753873 0.146764 O\n0.603638 0.502743 0.716161 O\n0.896362 0.002743 0.783839 O\n0.396362 0.497257 0.283839 O\n0.103638 0.997257 0.216161 O\n0.301627 0.630386 0.748598 O\n0.198373 0.130386 0.751402 O\n0.698373 0.369614 0.251402 O\n0.801627 0.869614 0.248598 O\n0.519238 0.988917 0.709446 O\n0.980762 0.488917 0.790554 O\n0.480762 0.011083 0.290554 O\n0.019238 0.511083 0.209446 O\n0.098678 0.989328 0.646125 O\n0.401322 0.489328 0.853875 O\n0.901322 0.010672 0.353875 O\n0.598678 0.510672 0.146125 O\n0.612466 0.742655 0.924989 O\n0.887534 0.242655 0.575011 O\n0.387534 0.257345 0.075011 O\n0.112466 0.757345 0.424989 O\n0.177708 0.896247 0.535533 O\n0.322292 0.396247 0.964467 O\n0.822292 0.103753 0.464467 O\n0.677708 0.603753 0.035533 O\n0.571693 0.857657 0.822678 O\n0.928307 0.357657 0.677322 O\n0.428307 0.142343 0.177322 O\n0.071693 0.642343 0.322678 O\n0.314207 0.868978 0.964703 O\n0.185793 0.368978 0.535297 O\n0.685793 0.131022 0.035297 O\n0.814207 0.631022 0.464703 O\n",
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"formula_full": "Ba28 Fe28 O70",
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{
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