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{
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{
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"updated_at": "2021-11-28T01:38:00.765000Z",
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{
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"created_at": "2022-09-04T14:41:09.058125Z",
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{
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{
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{
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"structure_string": "Ba32 Sn16 Se80\n1.0\n12.571135 0.000000 0.000000\n0.000000 17.593366 0.000000\n0.000000 0.000000 18.447931\nBa Sn Se\n32 16 80\ndirect\n0.363367 0.177449 0.003208 Ba\n0.863367 0.322551 0.996792 Ba\n0.636633 0.677449 0.496792 Ba\n0.136633 0.822551 0.503208 Ba\n0.358425 0.177450 0.253829 Ba\n0.858425 0.322550 0.746171 Ba\n0.641575 0.677450 0.246171 Ba\n0.141575 0.822550 0.753829 Ba\n0.495464 0.427381 0.743451 Ba\n0.995464 0.072619 0.256549 Ba\n0.504536 0.927381 0.756549 Ba\n0.004536 0.572619 0.243451 Ba\n0.489023 0.434484 0.494184 Ba\n0.989023 0.065516 0.505816 Ba\n0.510977 0.934484 0.005816 Ba\n0.010977 0.565516 0.994184 Ba\n0.366314 0.176811 0.753482 Ba\n0.866314 0.323189 0.246518 Ba\n0.633686 0.676811 0.746518 Ba\n0.133686 0.823189 0.253482 Ba\n0.867180 0.317437 0.496488 Ba\n0.367180 0.182563 0.503512 Ba\n0.132820 0.817437 0.003512 Ba\n0.632820 0.682563 0.996488 Ba\n0.005591 0.566505 0.746136 Ba\n0.505591 0.933495 0.253864 Ba\n0.994409 0.066505 0.753864 Ba\n0.494409 0.433495 0.246136 Ba\n0.006946 0.568759 0.493849 Ba\n0.506946 0.931241 0.506151 Ba\n0.993054 0.068759 0.006151 Ba\n0.493054 0.431241 0.993849 Ba\n0.184736 0.371206 0.871383 Sn\n0.684736 0.128794 0.128617 Sn\n0.815264 0.871206 0.628617 Sn\n0.315264 0.628794 0.371383 Sn\n0.181479 0.367352 0.072814 Sn\n0.681479 0.132648 0.927186 Sn\n0.818521 0.867352 0.427186 Sn\n0.318521 0.632648 0.572814 Sn\n0.679371 0.130338 0.328686 Sn\n0.179371 0.369662 0.671314 Sn\n0.320629 0.630338 0.171314 Sn\n0.820629 0.869662 0.828686 Sn\n0.151519 0.314157 0.360044 Sn\n0.651519 0.185843 0.639956 Sn\n0.848481 0.814157 0.139956 Sn\n0.348481 0.685843 0.860044 Sn\n0.357570 0.325199 0.369831 Se\n0.857570 0.174801 0.630169 Se\n0.642430 0.825199 0.130169 Se\n0.142430 0.674801 0.869831 Se\n0.362148 0.324570 0.123623 Se\n0.862148 0.175430 0.876377 Se\n0.637852 0.824570 0.376377 Se\n0.137852 0.675430 0.623623 Se\n0.013918 0.422590 0.368513 Se\n0.513918 0.077410 0.631487 Se\n0.986082 0.922590 0.131487 Se\n0.486082 0.577410 0.868513 Se\n0.508102 0.074987 0.879408 Se\n0.008102 0.425013 0.120592 Se\n0.491898 0.574987 0.620592 Se\n0.991898 0.925013 0.379408 Se\n0.379889 0.315951 0.872877 Se\n0.879889 0.184049 0.127123 Se\n0.620111 0.815951 0.627123 Se\n0.120111 0.684049 0.372877 Se\n0.857486 0.173998 0.381014 Se\n0.357486 0.326002 0.618986 Se\n0.142514 0.673998 0.118986 Se\n0.642514 0.826002 0.881014 Se\n0.489842 0.075248 0.131492 Se\n0.989842 0.424752 0.868508 Se\n0.510158 0.575248 0.368508 Se\n0.010158 0.924752 0.631492 Se\n0.621118 0.238429 0.241861 Se\n0.121118 0.261571 0.758139 Se\n0.378882 0.738429 0.258139 Se\n0.878882 0.761571 0.741861 Se\n0.188247 0.101282 0.128324 Se\n0.688247 0.398718 0.871676 Se\n0.811753 0.601282 0.371676 Se\n0.311753 0.898718 0.628324 Se\n0.508268 0.076625 0.383098 Se\n0.008268 0.423375 0.616902 Se\n0.491732 0.576625 0.116902 Se\n0.991732 0.923375 0.883098 Se\n0.239028 0.474411 0.761799 Se\n0.739028 0.025589 0.238201 Se\n0.760972 0.974411 0.738201 Se\n0.260972 0.525589 0.261799 Se\n0.621392 0.237129 0.019866 Se\n0.121392 0.262871 0.980134 Se\n0.378608 0.737129 0.480134 Se\n0.878608 0.762871 0.519866 Se\n0.188741 0.103709 0.387401 Se\n0.688741 0.396291 0.612599 Se\n0.811259 0.603709 0.112599 Se\n0.311259 0.896291 0.887401 Se\n0.187610 0.107401 0.880374 Se\n0.687610 0.392599 0.119626 Se\n0.812390 0.607401 0.619626 Se\n0.312390 0.892599 0.380374 Se\n0.239386 0.472691 0.981239 Se\n0.739386 0.027309 0.018761 Se\n0.760614 0.972691 0.518761 Se\n0.260614 0.527309 0.481239 Se\n0.811068 0.608402 0.873585 Se\n0.311068 0.891598 0.126415 Se\n0.188932 0.108402 0.626415 Se\n0.688932 0.391598 0.373585 Se\n0.248743 0.996059 0.053229 Se\n0.748743 0.503941 0.946771 Se\n0.751257 0.496059 0.446771 Se\n0.251257 0.003941 0.553229 Se\n0.250381 0.997283 0.306701 Se\n0.750381 0.502717 0.693299 Se\n0.749619 0.497283 0.193299 Se\n0.249619 0.002717 0.806701 Se\n0.112451 0.234099 0.474077 Se\n0.612451 0.265901 0.525923 Se\n0.887549 0.734099 0.025923 Se\n0.387549 0.765901 0.974077 Se\n0.110357 0.248448 0.238674 Se\n0.610357 0.251552 0.761326 Se\n0.889643 0.748448 0.261326 Se\n0.389643 0.751552 0.738674 Se\n",
"nsites": 128,
"nelements": 3,
"elements": [
"Ba",
"Sn",
"Se"
],
"chemical_system": "Ba-Se-Sn",
"density": 5.132330094499807,
"density_atomic": 0.031371759447569744,
"volume": 4080.1026864279265,
"volume_molar": 19.196056791346184,
"formula_full": "Ba32 Sn16 Se80",
"formula_reduced": "Ba2SnSe5",
"formula_anonymous": "AB2C5",
"energy": -598.7435762,
"energy_per_atom": -4.6776841890625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -560.9835762,
"band_gap": 1.1384,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.024864,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:09.051000Z",
"spacegroup": 19
},
{
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},
{
"id": "mp-777731",
"created_at": "2022-09-04T14:39:57.762322Z",
"structure_string": "Ba24 Y4 Br60\n1.0\n8.058559 7.867328 0.000000\n-8.058559 7.867328 0.000000\n0.000000 0.828973 32.363407\nBa Y Br\n24 4 60\ndirect\n0.026322 0.015531 0.382549 Ba\n0.015531 0.026322 0.882549 Ba\n0.462709 0.947593 0.361117 Ba\n0.251889 0.198954 0.254166 Ba\n0.947593 0.462709 0.861117 Ba\n0.198954 0.251889 0.754166 Ba\n0.084499 0.448606 0.369325 Ba\n0.326407 0.221379 0.475224 Ba\n0.448606 0.084499 0.869325 Ba\n0.221379 0.326407 0.975224 Ba\n0.550464 0.397523 0.354382 Ba\n0.397523 0.550464 0.854382 Ba\n0.602477 0.449536 0.145618 Ba\n0.449536 0.602477 0.645618 Ba\n0.778621 0.673593 0.024776 Ba\n0.551394 0.915501 0.130675 Ba\n0.673593 0.778621 0.524776 Ba\n0.915501 0.551394 0.630675 Ba\n0.801046 0.748111 0.245834 Ba\n0.052407 0.537291 0.138883 Ba\n0.748111 0.801046 0.745834 Ba\n0.537291 0.052407 0.638883 Ba\n0.984469 0.973678 0.117451 Ba\n0.973678 0.984469 0.617451 Ba\n0.287075 0.240214 0.112291 Y\n0.240214 0.287075 0.612291 Y\n0.759786 0.712925 0.387709 Y\n0.712925 0.759786 0.887709 Y\n0.104743 0.174931 0.053425 Br\n0.174931 0.104743 0.553425 Br\n0.081161 0.217411 0.168639 Br\n0.052283 0.248580 0.440347 Br\n0.217411 0.081161 0.668639 Br\n0.248580 0.052283 0.940347 Br\n0.243361 0.457581 0.065572 Br\n0.513678 0.166444 0.295681 Br\n0.457581 0.243361 0.565572 Br\n0.018650 0.719097 0.388425 Br\n0.166444 0.513678 0.795681 Br\n0.313499 0.439371 0.172462 Br\n0.719097 0.018650 0.888425 Br\n0.559740 0.169341 0.417274 Br\n0.300211 0.441220 0.301225 Br\n0.500152 0.254412 0.068681 Br\n0.030063 0.735056 0.066579 Br\n0.773409 0.991368 0.187905 Br\n0.439371 0.313499 0.672462 Br\n0.169341 0.559740 0.917274 Br\n0.441220 0.300211 0.801225 Br\n0.254412 0.500152 0.568681 Br\n0.735056 0.030063 0.566579 Br\n0.991368 0.773409 0.687905 Br\n0.458168 0.168178 0.177789 Br\n0.339247 0.459424 0.419253 Br\n0.050510 0.780612 0.192590 Br\n0.168178 0.458168 0.677789 Br\n0.459424 0.339247 0.919253 Br\n0.780612 0.050510 0.692590 Br\n0.219388 0.949490 0.307410 Br\n0.540576 0.660753 0.080747 Br\n0.831822 0.541832 0.322211 Br\n0.949490 0.219388 0.807410 Br\n0.660753 0.540576 0.580747 Br\n0.541832 0.831822 0.822211 Br\n0.008632 0.226591 0.312095 Br\n0.264944 0.969937 0.433421 Br\n0.745588 0.499848 0.431319 Br\n0.558780 0.699789 0.198775 Br\n0.830659 0.440260 0.082726 Br\n0.560629 0.686501 0.327538 Br\n0.226591 0.008632 0.812095 Br\n0.969937 0.264944 0.933421 Br\n0.499848 0.745588 0.931319 Br\n0.699789 0.558780 0.698775 Br\n0.440260 0.830659 0.582726 Br\n0.280903 0.981350 0.111575 Br\n0.686501 0.560629 0.827538 Br\n0.833556 0.486322 0.204319 Br\n0.981350 0.280903 0.611575 Br\n0.542419 0.756639 0.434428 Br\n0.486322 0.833556 0.704319 Br\n0.756639 0.542419 0.934428 Br\n0.751420 0.947717 0.059653 Br\n0.782589 0.918839 0.331361 Br\n0.947717 0.751420 0.559653 Br\n0.918839 0.782589 0.831361 Br\n0.825069 0.895257 0.446575 Br\n0.895257 0.825069 0.946575 Br\n",
"nsites": 88,
"nelements": 3,
"elements": [
"Ba",
"Y",
"Br"
],
"chemical_system": "Ba-Br-Y",
"density": 3.417562432446541,
"density_atomic": 0.02144439482934051,
"volume": 4103.636437415208,
"volume_molar": 28.082586652249223,
"formula_full": "Ba24 Y4 Br60",
"formula_reduced": "Ba6YBr15",
"formula_anonymous": "AB6C15",
"energy": -387.59286914,
"energy_per_atom": -4.4044644220454545,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -355.55286914,
"band_gap": 3.8411,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001397,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:44.873000Z",
"spacegroup": 15
},
{
"id": "mp-1206305",
"created_at": "2022-09-04T14:43:02.086178Z",
"structure_string": "Zn1 Br6\n1.0\n5.360610 -8.077178 0.000000\n5.360610 8.077178 0.000000\n0.000000 0.000000 47.410312\nZn Br\n1 6\ndirect\n0.000000 0.000000 0.000000 Zn\n0.000000 0.000000 0.249992 Br\n0.000000 0.000000 0.750008 Br\n0.257582 0.013876 0.000000 Br\n0.742418 0.986124 0.000000 Br\n0.013876 0.257582 0.000000 Br\n0.986124 0.742418 0.000000 Br\n",
"nsites": 7,
"nelements": 2,
"elements": [
"Zn",
"Br"
],
"chemical_system": "Br-Zn",
"density": 0.22036155433919802,
"density_atomic": 0.0017049881507675694,
"volume": 4105.600380183679,
"volume_molar": 353.2071913396518,
"formula_full": "Zn1 Br6",
"formula_reduced": "ZnBr6",
"formula_anonymous": "AB6",
"energy": -12.22040737,
"energy_per_atom": -1.7457724814285716,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -9.01640737,
"band_gap": 0.2128999999999994,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.77316,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:01.932000Z",
"spacegroup": 65
}
]
}