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{
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{
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{
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"created_at": "2022-09-04T14:46:52.130442Z",
"structure_string": "Ba6 Al4 Ga4 Fe4 O24\n1.0\n9.094677 0.000000 0.000000\n0.000000 9.316799 0.000000\n0.000000 4.608563 8.131197\nBa Al Ga Fe O\n6 4 4 4 24\ndirect\n0.235271 0.666263 0.658360 Ba\n0.735271 0.333737 0.341640 Ba\n0.238394 0.340947 0.328960 Ba\n0.738394 0.659053 0.671040 Ba\n0.243154 0.992791 0.010822 Ba\n0.743154 0.007209 0.989178 Ba\n0.042407 0.321834 0.670816 Al\n0.542407 0.678166 0.329184 Al\n0.935073 0.993549 0.672146 Al\n0.435073 0.006451 0.327854 Al\n0.040787 0.002939 0.339089 Ga\n0.540787 0.997061 0.660911 Ga\n0.040106 0.669205 0.005544 Ga\n0.540106 0.330795 0.994456 Ga\n0.944216 0.330351 0.996691 Fe\n0.444216 0.669649 0.003309 Fe\n0.935135 0.657761 0.348555 Fe\n0.435135 0.342239 0.651445 Fe\n0.982737 0.530621 0.574961 O\n0.482737 0.469379 0.425039 O\n0.741511 0.333069 0.953720 O\n0.241511 0.666931 0.046280 O\n0.972799 0.207701 0.580506 O\n0.472799 0.792299 0.419494 O\n0.993510 0.890682 0.881922 O\n0.493510 0.109318 0.118078 O\n0.998628 0.880339 0.235872 O\n0.498628 0.119661 0.764128 O\n0.969925 0.554394 0.220680 O\n0.469925 0.445606 0.779320 O\n0.732283 0.659368 0.370844 O\n0.232283 0.340632 0.629156 O\n0.999998 0.894588 0.562803 O\n0.499998 0.105412 0.437197 O\n0.020351 0.220444 0.888167 O\n0.520351 0.779556 0.111833 O\n0.004343 0.554381 0.894174 O\n0.504343 0.445619 0.105826 O\n0.742572 0.970213 0.679826 O\n0.242572 0.029787 0.320174 O\n0.968899 0.217089 0.228197 O\n0.468899 0.782911 0.771803 O\n",
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"formula_full": "Ba6 Al4 Ga4 Fe4 O24",
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{
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"structure_string": "Sb50 N50\n1.0\n15.303272 0.576550 -0.417121\n0.579282 16.855588 0.850309\n-0.438295 0.763470 15.317498\nSb N\n50 50\ndirect\n0.413074 0.203020 0.825314 Sb\n0.462056 0.487147 0.330435 Sb\n0.818685 0.513940 0.367824 Sb\n0.969812 0.663280 0.424099 Sb\n0.286635 0.892580 0.487495 Sb\n0.867377 0.299157 0.603076 Sb\n0.317019 0.743209 0.398759 Sb\n0.594934 0.243495 0.825351 Sb\n0.793315 0.163686 0.148206 Sb\n0.291910 0.999337 0.628155 Sb\n0.408537 0.636923 0.130713 Sb\n0.908419 0.527087 0.170144 Sb\n0.630511 0.472481 0.100199 Sb\n0.902632 0.140636 0.354349 Sb\n0.486235 0.747149 0.258461 Sb\n0.450550 0.045177 0.681038 Sb\n0.702133 0.535235 0.511560 Sb\n0.388891 0.377816 0.661349 Sb\n0.355329 0.230740 0.589271 Sb\n0.237230 0.682254 0.589163 Sb\n0.866385 0.831648 0.331898 Sb\n0.084847 0.574935 0.157393 Sb\n0.068178 0.216441 0.456868 Sb\n0.077647 0.854267 0.540774 Sb\n0.922417 0.335968 0.425326 Sb\n0.126127 0.019061 0.475849 Sb\n0.744260 0.376760 0.997454 Sb\n0.575520 0.373925 0.690964 Sb\n0.625360 0.401092 0.443823 Sb\n0.832116 0.757626 0.502677 Sb\n0.031361 0.082618 0.639103 Sb\n0.951572 0.701305 0.171457 Sb\n0.862725 0.089466 0.542912 Sb\n0.207432 0.328309 0.453963 Sb\n0.273360 0.453623 0.225452 Sb\n0.314670 0.401606 0.852093 Sb\n0.762802 0.667443 0.265594 Sb\n0.125107 0.270518 0.668995 Sb\n0.577965 0.603131 0.218604 Sb\n0.215247 0.534571 0.390846 Sb\n0.450962 0.419593 0.123792 Sb\n0.630677 0.359497 0.260101 Sb\n0.916351 0.433681 0.020792 Sb\n0.551021 0.407702 0.874671 Sb\n0.846102 0.330782 0.159070 Sb\n0.021423 0.457287 0.502382 Sb\n0.049582 0.851894 0.352827 Sb\n0.664876 0.738118 0.400740 Sb\n0.484430 0.615973 0.473356 Sb\n0.035192 0.023111 0.303636 Sb\n0.132751 0.239770 0.252959 N\n0.239834 0.977975 0.203235 N\n0.179897 0.540519 0.255983 N\n0.942454 0.546508 0.418390 N\n0.422284 0.881691 0.896351 N\n0.842766 0.703997 0.887022 N\n0.967416 0.293252 0.855471 N\n0.193501 0.657697 0.978734 N\n0.164939 0.184462 0.230915 N\n0.614399 0.719873 0.896529 N\n0.248343 0.781702 0.779320 N\n0.402589 0.615416 0.689523 N\n0.170318 0.290550 0.006608 N\n0.292262 0.010995 0.233114 N\n0.208601 0.805161 0.543880 N\n0.289722 0.768616 0.841680 N\n0.428584 0.863857 0.968390 N\n0.073675 0.655613 0.802392 N\n0.795312 0.133090 0.275413 N\n0.599604 0.987316 0.926354 N\n0.852507 0.184914 0.611821 N\n0.919963 0.113007 0.111964 N\n0.927741 0.108559 0.033619 N\n0.018249 0.242369 0.860335 N\n0.227181 0.291654 0.591116 N\n0.022907 0.854739 0.780652 N\n0.392493 0.158024 0.703728 N\n0.322967 0.463039 0.353038 N\n0.193612 0.717660 0.002758 N\n0.018312 0.617250 0.814003 N\n0.327283 0.632724 0.705506 N\n0.617041 0.633784 0.458990 N\n0.749009 0.903223 0.121820 N\n0.144075 0.324582 0.059477 N\n0.820409 0.655500 0.933230 N\n0.475058 0.597317 0.675972 N\n0.352788 0.311617 0.776332 N\n0.445875 0.713260 0.383644 N\n0.782325 0.952230 0.086259 N\n0.957936 0.884733 0.792060 N\n0.380301 0.517443 0.175994 N\n0.141957 0.440582 0.442971 N\n0.898466 0.706299 0.301395 N\n0.424571 0.436641 0.898328 N\n0.493569 0.390289 0.255906 N\n0.074514 0.189508 0.592738 N\n0.578888 0.014983 0.985660 N\n0.337001 0.668535 0.510944 N\n0.587558 0.756769 0.835535 N\n0.938506 0.102876 0.960151 N\n",
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{
"id": "mp-774247",
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"structure_string": "Na12 Fe4 B4 S4 O28\n1.0\n0.042827 6.921075 5.292699\n0.044745 -6.921204 5.293560\n9.009162 -0.000888 -5.194572\nNa Fe B S O\n12 4 4 4 28\ndirect\n0.531662 0.280169 0.064354 Na\n0.029249 0.780193 0.064688 Na\n0.968242 0.219336 0.935639 Na\n0.471281 0.720640 0.936279 Na\n0.732221 0.741377 0.235445 Na\n0.234645 0.243237 0.234685 Na\n0.491908 0.981382 0.234981 Na\n0.992491 0.484671 0.235089 Na\n0.008085 0.517834 0.764613 Na\n0.508233 0.017082 0.764480 Na\n0.768729 0.759638 0.765752 Na\n0.267821 0.258095 0.764045 Na\n0.423356 0.673663 0.336208 Fe\n0.076204 0.826488 0.663827 Fe\n0.929160 0.178539 0.338772 Fe\n0.576000 0.325886 0.662723 Fe\n0.774463 0.024632 0.066131 B\n0.273072 0.522813 0.061773 B\n0.726076 0.476242 0.936776 B\n0.227229 0.976879 0.937828 B\n0.692849 0.442767 0.419810 S\n0.191806 0.942128 0.419139 S\n0.805678 0.054978 0.579809 S\n0.307533 0.558420 0.579764 S\n0.314917 0.064438 0.087203 O\n0.812346 0.562493 0.086351 O\n0.185717 0.435373 0.912416 O\n0.688813 0.939241 0.915963 O\n0.927125 0.177749 0.137756 O\n0.425447 0.674438 0.133104 O\n0.574237 0.323790 0.864737 O\n0.075384 0.824713 0.867003 O\n0.717473 0.966874 0.162754 O\n0.216592 0.467285 0.160335 O\n0.782762 0.533452 0.839217 O\n0.282742 0.032872 0.839077 O\n0.568102 0.319276 0.451816 O\n0.067603 0.818076 0.451087 O\n0.929738 0.176820 0.546377 O\n0.432027 0.684015 0.549421 O\n0.665645 0.915335 0.437378 O\n0.169064 0.419961 0.435562 O\n0.833114 0.581460 0.562655 O\n0.330842 0.082051 0.561918 O\n0.596577 0.520243 0.330866 O\n0.093966 0.016944 0.328230 O\n0.767210 0.344120 0.329181 O\n0.268635 0.845115 0.329996 O\n0.730339 0.153639 0.669328 O\n0.229830 0.653567 0.669033 O\n0.902067 0.978760 0.670166 O\n0.403694 0.480811 0.668461 O\n",
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{
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"structure_string": "Hf1 Mg30 Cd1 O32\n1.0\n8.661808 0.000000 0.000000\n0.000000 8.661808 0.000000\n0.000000 0.000000 8.652348\nHf Mg Cd O\n1 30 1 32\ndirect\n0.500000 0.500000 0.000000 Hf\n0.500000 0.000000 0.000000 Mg\n0.000000 0.500000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.242755 0.242755 0.000000 Mg\n0.757245 0.242755 0.000000 Mg\n0.242755 0.757245 0.000000 Mg\n0.757245 0.757245 0.000000 Mg\n0.248192 0.248192 0.500000 Mg\n0.751808 0.248192 0.500000 Mg\n0.248192 0.751808 0.500000 Mg\n0.751808 0.751808 0.500000 Mg\n0.248886 0.000000 0.252067 Mg\n0.751114 0.000000 0.252067 Mg\n0.242679 0.500000 0.256765 Mg\n0.757321 0.500000 0.256765 Mg\n0.248886 0.000000 0.747933 Mg\n0.751114 0.000000 0.747933 Mg\n0.242679 0.500000 0.743235 Mg\n0.757321 0.500000 0.743235 Mg\n0.000000 0.248886 0.252067 Mg\n0.500000 0.242679 0.256765 Mg\n0.000000 0.751114 0.252067 Mg\n0.500000 0.757321 0.256765 Mg\n0.000000 0.248886 0.747933 Mg\n0.500000 0.242679 0.743235 Mg\n0.000000 0.751114 0.747933 Mg\n0.500000 0.757321 0.743235 Mg\n0.000000 0.000000 0.000000 Cd\n0.000000 0.000000 0.275404 O\n0.500000 0.000000 0.254506 O\n0.000000 0.500000 0.254506 O\n0.500000 0.500000 0.244236 O\n0.000000 0.000000 0.724596 O\n0.500000 0.000000 0.745494 O\n0.000000 0.500000 0.745494 O\n0.500000 0.500000 0.755764 O\n0.252379 0.252379 0.250384 O\n0.747621 0.252379 0.250384 O\n0.252379 0.747621 0.250384 O\n0.747621 0.747621 0.250384 O\n0.252379 0.252379 0.749616 O\n0.747621 0.252379 0.749616 O\n0.252379 0.747621 0.749616 O\n0.747621 0.747621 0.749616 O\n0.276574 0.000000 0.000000 O\n0.723426 0.000000 0.000000 O\n0.258405 0.500000 0.000000 O\n0.741595 0.500000 0.000000 O\n0.255926 0.000000 0.500000 O\n0.744074 0.000000 0.500000 O\n0.253893 0.500000 0.500000 O\n0.746107 0.500000 0.500000 O\n0.000000 0.276574 0.000000 O\n0.500000 0.258405 0.000000 O\n0.000000 0.723426 0.000000 O\n0.500000 0.741595 0.000000 O\n0.000000 0.255926 0.500000 O\n0.500000 0.253893 0.500000 O\n0.000000 0.744074 0.500000 O\n0.500000 0.746107 0.500000 O\n",
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{
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"id": "mp-1173448",
"created_at": "2022-09-04T14:47:03.636382Z",
"structure_string": "Re12 Se8 Cl20\n1.0\n9.480977 0.000000 0.000000\n1.258766 9.419414 0.000000\n1.212014 1.070154 12.550177\nRe Se Cl\n12 8 20\ndirect\n0.014414 0.007479 0.851701 Re\n0.086049 0.164990 0.995588 Re\n0.179266 0.892329 0.000963 Re\n0.317710 0.521000 0.571428 Re\n0.428836 0.438795 0.382123 Re\n0.471240 0.686946 0.441563 Re\n0.531551 0.310656 0.559665 Re\n0.573681 0.558951 0.618394 Re\n0.684152 0.476972 0.429493 Re\n0.820192 0.105343 0.000967 Re\n0.914947 0.832771 0.006357 Re\n0.986248 0.989609 0.149273 Re\n0.241514 0.050755 0.137680 Se\n0.103637 0.747521 0.860805 Se\n0.364612 0.756984 0.624658 Se\n0.422526 0.400709 0.736402 Se\n0.576219 0.599400 0.262613 Se\n0.633226 0.242961 0.375021 Se\n0.729561 0.935900 0.148135 Se\n0.774039 0.353559 0.601569 Se\n0.029009 0.027565 0.667065 Cl\n0.075104 0.734173 0.145036 Cl\n0.079668 0.543263 0.649722 Cl\n0.232633 0.648774 0.398952 Cl\n0.187711 0.375705 0.983296 Cl\n0.284079 0.282503 0.510791 Cl\n0.260847 0.064112 0.855278 Cl\n0.322976 0.366716 0.238512 Cl\n0.403891 0.757450 0.002025 Cl\n0.432534 0.927851 0.366148 Cl\n0.563481 0.069148 0.635520 Cl\n0.598908 0.242870 0.995704 Cl\n0.674872 0.639280 0.762636 Cl\n0.710051 0.721170 0.486035 Cl\n0.810782 0.622302 0.015767 Cl\n0.899249 0.246337 0.133944 Cl\n0.766078 0.952195 0.865844 Cl\n0.921757 0.457713 0.344412 Cl\n0.922773 0.271268 0.853412 Cl\n0.969977 0.975972 0.335502 Cl\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Re",
"Se",
"Cl"
],
"chemical_system": "Cl-Re-Se",
"density": 5.29694575282978,
"density_atomic": 0.03568889997678322,
"volume": 1120.796662996654,
"volume_molar": 16.873988169760338,
"formula_full": "Re12 Se8 Cl20",
"formula_reduced": "Re3Se2Cl5",
"formula_anonymous": "A2B3C5",
"energy": -254.29723574,
"energy_per_atom": -6.3574308935,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -238.24123574,
"band_gap": 0.9387,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 6.3e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:54.996000Z",
"spacegroup": 1
}
]
}