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{
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{
"id": "mp-1178615",
"created_at": "2022-09-04T14:45:26.474008Z",
"structure_string": "Zr2 As4 O20\n1.0\n6.970298 0.000000 0.000000\n0.000000 5.652409 0.000000\n0.000000 2.841898 12.807522\nZr As O\n2 4 20\ndirect\n0.244694 0.834282 0.870538 Zr\n0.744694 0.165718 0.129462 Zr\n0.247136 0.250486 0.055132 As\n0.747136 0.749514 0.944868 As\n0.353701 0.397901 0.697126 As\n0.853701 0.602099 0.302874 As\n0.250743 0.095069 0.956686 O\n0.750743 0.904931 0.043314 O\n0.444976 0.178694 0.132515 O\n0.944976 0.821306 0.867485 O\n0.047446 0.175618 0.129847 O\n0.547446 0.824382 0.870153 O\n0.245505 0.554301 0.001502 O\n0.745505 0.445699 0.998498 O\n0.248436 0.119601 0.727157 O\n0.748436 0.880399 0.272843 O\n0.257738 0.588261 0.767136 O\n0.757738 0.411739 0.232864 O\n0.667025 0.286346 0.689954 O\n0.167025 0.713654 0.310046 O\n0.324224 0.607356 0.532759 O\n0.824224 0.392644 0.467241 O\n0.175507 0.921930 0.327666 O\n0.675507 0.078070 0.672334 O\n0.889570 0.179444 0.479172 O\n0.389570 0.820556 0.520828 O\n",
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"formula_full": "Zr2 As4 O20",
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},
{
"id": "mp-771879",
"created_at": "2022-09-04T14:45:26.516065Z",
"structure_string": "Sr8 La4 Cl28\n1.0\n13.811549 0.000000 0.000000\n0.000000 7.193917 0.000000\n0.000000 0.096777 12.449097\nSr La Cl\n8 4 28\ndirect\n0.520030 0.801342 0.714396 Sr\n0.138738 0.734575 0.643884 Sr\n0.788395 0.732558 0.146684 Sr\n0.394573 0.734394 0.191804 Sr\n0.894573 0.265606 0.808196 Sr\n0.288395 0.267442 0.853316 Sr\n0.638738 0.265425 0.356116 Sr\n0.020030 0.198658 0.285604 Sr\n0.846980 0.814669 0.559582 La\n0.069116 0.791426 0.026607 La\n0.569116 0.208574 0.973393 La\n0.346980 0.185331 0.440418 La\n0.660811 0.904172 0.879462 Cl\n0.406852 0.964496 0.987687 Cl\n0.521954 0.002796 0.503055 Cl\n0.179598 0.910784 0.854456 Cl\n0.273925 0.844989 0.378714 Cl\n0.757782 0.904279 0.366323 Cl\n0.943108 0.861181 0.760117 Cl\n0.985316 0.803603 0.238600 Cl\n0.334232 0.593262 0.697152 Cl\n0.597061 0.568290 0.184210 Cl\n0.681918 0.616311 0.612798 Cl\n0.714969 0.427437 0.891339 Cl\n0.968981 0.504482 0.573575 Cl\n0.428716 0.488388 0.976829 Cl\n0.928716 0.511612 0.023171 Cl\n0.468981 0.495518 0.426425 Cl\n0.214969 0.572563 0.108661 Cl\n0.181918 0.383689 0.387202 Cl\n0.097061 0.431710 0.815790 Cl\n0.834232 0.406738 0.302848 Cl\n0.485316 0.196397 0.761400 Cl\n0.443108 0.138819 0.239883 Cl\n0.257782 0.095721 0.633677 Cl\n0.773925 0.155011 0.621286 Cl\n0.679598 0.089216 0.145544 Cl\n0.021954 0.997204 0.496945 Cl\n0.906852 0.035504 0.012313 Cl\n0.160811 0.095828 0.120538 Cl\n",
"nsites": 40,
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"elements": [
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"La",
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],
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"density": 3.0195639416155404,
"density_atomic": 0.03233808729897825,
"volume": 1236.9315361846966,
"volume_molar": 18.622439553468194,
"formula_full": "Sr8 La4 Cl28",
"formula_reduced": "Sr2LaCl7",
"formula_anonymous": "AB2C7",
"energy": -196.93669632,
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"total_magnetization": 6.88e-05,
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"updated_at": "2021-11-28T01:37:00.694000Z",
"spacegroup": 4
},
{
"id": "mp-1341886",
"created_at": "2022-09-04T14:45:26.726433Z",
"structure_string": "Zn2 Cr4 O14\n1.0\n7.091779 0.000000 0.000000\n0.000000 6.196733 0.000000\n0.000000 2.413225 7.228331\nZn Cr O\n2 4 14\ndirect\n0.156163 0.117224 0.336648 Zn\n0.656163 0.882776 0.663352 Zn\n0.134798 0.900871 0.788858 Cr\n0.634798 0.099129 0.211142 Cr\n0.678601 0.348296 0.782748 Cr\n0.178601 0.651704 0.217252 Cr\n0.355918 0.599093 0.350800 O\n0.855918 0.400907 0.649200 O\n0.747319 0.055847 0.413211 O\n0.247319 0.944153 0.586789 O\n0.041341 0.419891 0.268952 O\n0.541341 0.580109 0.731048 O\n0.419051 0.192629 0.226229 O\n0.919051 0.807371 0.773771 O\n0.064109 0.878517 0.236433 O\n0.564109 0.121483 0.763567 O\n0.255858 0.713776 0.983223 O\n0.755858 0.286224 0.016777 O\n0.121786 0.137682 0.829292 O\n0.621786 0.862318 0.170708 O\n",
"nsites": 20,
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"elements": [
"Zn",
"Cr",
"O"
],
"chemical_system": "Cr-O-Zn",
"density": 2.9419991798706504,
"density_atomic": 0.06296134352217073,
"volume": 317.65522908445166,
"volume_molar": 9.564822513483069,
"formula_full": "Zn2 Cr4 O14",
"formula_reduced": "ZnCr2O7",
"formula_anonymous": "AB2C7",
"energy": -142.11695122,
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},
{
"id": "mp-1216271",
"created_at": "2022-09-04T14:45:27.219906Z",
"structure_string": "Y6 Er2 Ti8 Si4 O36\n1.0\n11.236689 0.000000 0.000000\n0.000000 4.905543 0.000000\n0.000000 1.236340 12.341377\nY Er Ti Si O\n6 2 8 4 36\ndirect\n0.358936 0.696991 0.930905 Y\n0.858936 0.303009 0.069095 Y\n0.637740 0.736045 0.421927 Y\n0.137740 0.263955 0.578073 Y\n0.362232 0.763978 0.577942 Y\n0.862232 0.236022 0.422058 Y\n0.640712 0.804377 0.069057 Er\n0.140712 0.195623 0.930943 Er\n0.836745 0.949113 0.850088 Ti\n0.336745 0.050887 0.149912 Ti\n0.163427 0.551041 0.149874 Ti\n0.663427 0.448959 0.850126 Ti\n0.835997 0.584729 0.639495 Ti\n0.335997 0.415271 0.360505 Ti\n0.164003 0.915362 0.360534 Ti\n0.664003 0.084638 0.639466 Ti\n0.594243 0.321782 0.247402 Si\n0.094243 0.678218 0.752598 Si\n0.405603 0.178590 0.752412 Si\n0.905603 0.821410 0.247588 Si\n0.840065 0.754952 0.134326 O\n0.340065 0.245048 0.865674 O\n0.158880 0.747053 0.865821 O\n0.658880 0.252947 0.134179 O\n0.788478 0.916750 0.553065 O\n0.288478 0.083250 0.446935 O\n0.211499 0.583224 0.446927 O\n0.711499 0.416776 0.553073 O\n0.949575 0.078733 0.933497 O\n0.449575 0.921267 0.066503 O\n0.052242 0.420535 0.065414 O\n0.552242 0.579465 0.934586 O\n0.598758 0.657444 0.245302 O\n0.098758 0.342556 0.754698 O\n0.401613 0.843231 0.753547 O\n0.901613 0.156769 0.246453 O\n0.949936 0.770900 0.745695 O\n0.449936 0.229100 0.254305 O\n0.049930 0.728919 0.254185 O\n0.549930 0.271081 0.745815 O\n0.788877 0.617045 0.935447 O\n0.288877 0.382955 0.064553 O\n0.210546 0.884937 0.064023 O\n0.710546 0.115063 0.935977 O\n0.952235 0.446860 0.562145 O\n0.452235 0.553140 0.437855 O\n0.047815 0.053114 0.437901 O\n0.547815 0.946886 0.562099 O\n0.836103 0.686920 0.356361 O\n0.336103 0.313080 0.643639 O\n0.163823 0.812734 0.643726 O\n0.663823 0.187266 0.356274 O\n0.707528 0.767477 0.744516 O\n0.207528 0.232523 0.255484 O\n0.292459 0.732596 0.255381 O\n0.792459 0.267404 0.744619 O\n",
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"elements": [
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],
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"density": 4.733525929324018,
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"volume": 680.2821366464366,
"volume_molar": 7.315633541782849,
"formula_full": "Y6 Er2 Ti8 Si4 O36",
"formula_reduced": "Y3ErTi4(SiO9)2",
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"energy": -517.34650865,
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"spacegroup": 4
},
{
"id": "mp-680446",
"created_at": "2022-09-04T14:45:27.024221Z",
"structure_string": "Cu36 P48 Se48 Br36\n1.0\n6.507259 0.000000 0.000000\n0.000000 19.288221 0.000000\n0.000000 0.075720 34.061192\nCu P Se Br\n36 48 48 36\ndirect\n0.739011 0.124101 0.070205 Cu\n0.965068 0.123219 0.735392 Cu\n0.272827 0.675924 0.646196 Cu\n0.239011 0.875899 0.929795 Cu\n0.234877 0.696125 0.858403 Cu\n0.748981 0.828279 0.532202 Cu\n0.752334 0.801786 0.985753 Cu\n0.770169 0.625706 0.581957 Cu\n0.249753 0.697128 0.525311 Cu\n0.465068 0.876781 0.264608 Cu\n0.270169 0.374294 0.418043 Cu\n0.731135 0.824727 0.864363 Cu\n0.470244 0.677449 0.312594 Cu\n0.951661 0.304645 0.809127 Cu\n0.777171 0.798989 0.652345 Cu\n0.749753 0.302872 0.474689 Cu\n0.469529 0.200905 0.680436 Cu\n0.467329 0.372628 0.751219 Cu\n0.746114 0.625498 0.916533 Cu\n0.231135 0.175273 0.135637 Cu\n0.772827 0.324076 0.353804 Cu\n0.248981 0.171721 0.467798 Cu\n0.451661 0.695355 0.190873 Cu\n0.248940 0.678781 0.979706 Cu\n0.748940 0.321219 0.020294 Cu\n0.734877 0.303875 0.141597 Cu\n0.967329 0.627372 0.248781 Cu\n0.277171 0.201011 0.347655 Cu\n0.952221 0.830718 0.198119 Cu\n0.969529 0.799095 0.319564 Cu\n0.452221 0.169282 0.801881 Cu\n0.252334 0.198214 0.014247 Cu\n0.246114 0.374502 0.083467 Cu\n0.970244 0.322551 0.687406 Cu\n0.263623 0.876092 0.597928 Cu\n0.763623 0.123908 0.402072 Cu\n0.362686 0.985155 0.593813 P\n0.106852 0.559249 0.064218 P\n0.839742 0.015199 0.072677 P\n0.370360 0.483307 0.419707 P\n0.805384 0.878013 0.475032 P\n0.350014 0.483147 0.083506 P\n0.405206 0.621277 0.367692 P\n0.868763 0.876671 0.141430 P\n0.913285 0.860323 0.373133 P\n0.144732 0.544723 0.725953 P\n0.898693 0.011440 0.739395 P\n0.368392 0.642063 0.136423 P\n0.367519 0.622387 0.700480 P\n0.640234 0.939490 0.719928 P\n0.305862 0.642274 0.469904 P\n0.105403 0.068713 0.939016 P\n0.348597 0.622473 0.032784 P\n0.410597 0.485072 0.752817 P\n0.606852 0.440751 0.935782 P\n0.299990 0.641969 0.803103 P\n0.142108 0.554059 0.390005 P\n0.368763 0.123329 0.858570 P\n0.850014 0.516853 0.916494 P\n0.795418 0.874462 0.807484 P\n0.867519 0.377613 0.299520 P\n0.295418 0.125538 0.192516 P\n0.642108 0.445941 0.609995 P\n0.413285 0.139677 0.626867 P\n0.339742 0.984801 0.927323 P\n0.873509 0.857311 0.704985 P\n0.910597 0.514928 0.247183 P\n0.355351 0.137810 0.962860 P\n0.644732 0.455277 0.274047 P\n0.799990 0.358031 0.196897 P\n0.605403 0.931287 0.060984 P\n0.868392 0.357937 0.863577 P\n0.140234 0.060510 0.280072 P\n0.373509 0.142689 0.295015 P\n0.643820 0.931908 0.385294 P\n0.305384 0.121987 0.524968 P\n0.848597 0.377527 0.967216 P\n0.862686 0.014845 0.406187 P\n0.143820 0.068092 0.614706 P\n0.905206 0.378723 0.632308 P\n0.398693 0.988560 0.260605 P\n0.805862 0.357726 0.530096 P\n0.855351 0.862190 0.037140 P\n0.870360 0.516693 0.580293 P\n0.539353 0.037763 0.974986 Se\n0.042282 0.478153 0.969163 Se\n0.608230 0.534267 0.703948 Se\n0.948374 0.802082 0.763299 Se\n0.542282 0.521847 0.030837 Se\n0.439919 0.698586 0.750252 Se\n0.039353 0.962237 0.025014 Se\n0.477114 0.540482 0.811071 Se\n0.501573 0.892717 0.440378 Se\n0.492517 0.531539 0.139014 Se\n0.993662 0.098722 0.225278 Se\n0.001573 0.107283 0.559622 Se\n0.992517 0.468461 0.860986 Se\n0.498536 0.398786 0.224645 Se\n0.972105 0.304814 0.581392 Se\n0.489691 0.692572 0.080280 Se\n0.604505 0.522718 0.373963 Se\n0.448374 0.197918 0.236701 Se\n0.603981 0.052452 0.302458 Se\n0.104505 0.477282 0.626037 Se\n0.481535 0.191608 0.567561 Se\n0.606320 0.039884 0.632360 Se\n0.500845 0.387603 0.560807 Se\n0.530721 0.886992 0.119596 Se\n0.530585 0.380392 0.882289 Se\n0.451576 0.535726 0.478401 Se\n0.439055 0.012447 0.529945 Se\n0.951576 0.464274 0.521599 Se\n0.000845 0.612397 0.439193 Se\n0.981018 0.987623 0.132494 Se\n0.939919 0.301414 0.249748 Se\n0.998536 0.601214 0.775355 Se\n0.030721 0.113008 0.880404 Se\n0.481018 0.012377 0.867506 Se\n0.106320 0.960116 0.367640 Se\n0.977114 0.459518 0.188929 Se\n0.989691 0.307428 0.919720 Se\n0.981535 0.808392 0.432439 Se\n0.493662 0.901278 0.774722 Se\n0.472105 0.695186 0.418608 Se\n0.103981 0.947548 0.697542 Se\n0.108230 0.465733 0.296052 Se\n0.961173 0.979181 0.803000 Se\n0.030585 0.619608 0.117711 Se\n0.939055 0.987553 0.470055 Se\n0.500182 0.189372 0.908303 Se\n0.461173 0.020819 0.197000 Se\n0.000182 0.810628 0.091697 Se\n0.357909 0.803279 0.985662 Br\n0.840184 0.181765 0.133616 Br\n0.868705 0.198104 0.679795 Br\n0.860427 0.877471 0.263624 Br\n0.847990 0.875031 0.927258 Br\n0.368452 0.323315 0.686089 Br\n0.340210 0.816227 0.203821 Br\n0.347990 0.124969 0.072742 Br\n0.380277 0.323861 0.353557 Br\n0.371200 0.124133 0.404586 Br\n0.856542 0.678868 0.980388 Br\n0.340184 0.818235 0.866384 Br\n0.840210 0.183773 0.796179 Br\n0.358386 0.818563 0.534058 Br\n0.375497 0.625384 0.582317 Br\n0.858386 0.181437 0.465942 Br\n0.840429 0.705824 0.197130 Br\n0.352863 0.625615 0.916259 Br\n0.858590 0.703549 0.527100 Br\n0.857909 0.196721 0.014338 Br\n0.875497 0.374616 0.417683 Br\n0.368705 0.801896 0.320205 Br\n0.382302 0.800905 0.652494 Br\n0.364114 0.624022 0.250126 Br\n0.880277 0.676139 0.646443 Br\n0.871200 0.875867 0.595414 Br\n0.882302 0.199095 0.347506 Br\n0.868452 0.676685 0.313911 Br\n0.864114 0.375978 0.749874 Br\n0.358590 0.296451 0.472900 Br\n0.342471 0.299812 0.139547 Br\n0.356542 0.321132 0.019612 Br\n0.842471 0.700188 0.860453 Br\n0.340429 0.294176 0.802870 Br\n0.852863 0.374385 0.083741 Br\n0.360427 0.122529 0.736376 Br\n",
"nsites": 168,
"nelements": 4,
"elements": [
"Cu",
"P",
"Se",
"Br"
],
"chemical_system": "Br-Cu-P-Se",
"density": 4.055476979465903,
"density_atomic": 0.03929697975779092,
"volume": 4275.137708685938,
"volume_molar": 15.324691101244401,
"formula_full": "Cu36 P48 Se48 Br36",
"formula_reduced": "Cu3P4Se4Br3",
"formula_anonymous": "A3B3C4D4",
"energy": -712.16644955,
"energy_per_atom": -4.239086009226191,
"energy_above_hull": null,
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"energy_uncorrected": -670.28644955,
"band_gap": 1.1478000000000002,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 4.46e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:04.467000Z",
"spacegroup": 4
},
{
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