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{
"count": 146323,
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"results": [
{
"id": "mp-1211782",
"created_at": "2022-09-04T14:40:53.496530Z",
"structure_string": "K4 Zr24 N4 Cl60\n1.0\n9.750281 0.000000 0.000000\n0.000000 14.016891 0.000000\n0.000000 0.000000 18.603944\nK Zr N Cl\n4 24 4 60\ndirect\n0.830761 0.247176 0.750000 K\n0.169239 0.752824 0.250000 K\n0.830761 0.752824 0.750000 K\n0.169239 0.247176 0.250000 K\n0.115538 0.500000 0.750000 Zr\n0.884462 0.500000 0.250000 Zr\n0.080780 0.000000 0.112719 Zr\n0.919220 0.000000 0.887281 Zr\n0.080780 0.000000 0.387281 Zr\n0.919220 0.000000 0.612719 Zr\n0.342475 0.384636 0.663036 Zr\n0.657525 0.615364 0.336964 Zr\n0.342475 0.615364 0.836964 Zr\n0.657525 0.384636 0.336964 Zr\n0.657525 0.384636 0.163036 Zr\n0.342475 0.615364 0.663036 Zr\n0.657525 0.615364 0.163036 Zr\n0.342475 0.384636 0.836964 Zr\n0.571531 0.500000 0.750000 Zr\n0.428469 0.500000 0.250000 Zr\n0.156054 0.114948 0.529519 Zr\n0.843946 0.885052 0.470481 Zr\n0.156054 0.885052 0.970481 Zr\n0.843946 0.114948 0.470481 Zr\n0.843946 0.114948 0.029519 Zr\n0.156054 0.885052 0.529519 Zr\n0.843946 0.885052 0.029519 Zr\n0.156054 0.114948 0.970481 Zr\n0.000000 0.000000 0.500000 N\n0.000000 0.000000 0.000000 N\n0.343848 0.500000 0.750000 N\n0.656152 0.500000 0.250000 N\n0.816063 0.000000 0.750000 Cl\n0.183937 0.000000 0.250000 Cl\n0.842766 0.500000 0.750000 Cl\n0.157234 0.500000 0.250000 Cl\n0.342349 0.500000 0.557202 Cl\n0.657651 0.500000 0.442798 Cl\n0.342349 0.500000 0.942798 Cl\n0.657651 0.500000 0.057202 Cl\n0.000000 0.255151 0.500000 Cl\n0.000000 0.744849 0.500000 Cl\n0.000000 0.744849 0.000000 Cl\n0.000000 0.255151 0.000000 Cl\n0.349945 0.244060 0.750000 Cl\n0.650055 0.755940 0.250000 Cl\n0.349945 0.755940 0.750000 Cl\n0.650055 0.244060 0.250000 Cl\n0.341408 0.249246 0.562004 Cl\n0.658592 0.750754 0.437996 Cl\n0.341408 0.750754 0.937996 Cl\n0.658592 0.249246 0.437996 Cl\n0.658592 0.249246 0.062004 Cl\n0.341408 0.750754 0.562004 Cl\n0.658592 0.750754 0.062004 Cl\n0.341408 0.249246 0.937996 Cl\n0.082056 0.126161 0.660631 Cl\n0.917944 0.873839 0.339369 Cl\n0.082056 0.873839 0.839369 Cl\n0.917944 0.126161 0.339369 Cl\n0.917944 0.126161 0.160631 Cl\n0.082056 0.873839 0.660631 Cl\n0.917944 0.873839 0.160631 Cl\n0.082056 0.126161 0.839369 Cl\n0.081525 0.373098 0.654263 Cl\n0.918475 0.626902 0.345737 Cl\n0.081525 0.626902 0.845737 Cl\n0.918475 0.373098 0.345737 Cl\n0.918475 0.373098 0.154263 Cl\n0.081525 0.626902 0.654263 Cl\n0.918475 0.626902 0.154263 Cl\n0.081525 0.373098 0.845737 Cl\n0.345709 0.000000 0.566268 Cl\n0.654291 0.000000 0.433732 Cl\n0.345709 0.000000 0.933732 Cl\n0.654291 0.000000 0.066268 Cl\n0.604395 0.372100 0.652689 Cl\n0.395605 0.627900 0.347311 Cl\n0.604395 0.627900 0.847311 Cl\n0.395605 0.372100 0.347311 Cl\n0.395605 0.372100 0.152689 Cl\n0.604395 0.627900 0.652689 Cl\n0.395605 0.627900 0.152689 Cl\n0.604395 0.372100 0.847311 Cl\n0.264197 0.128712 0.096099 Cl\n0.735803 0.871288 0.903901 Cl\n0.264197 0.871288 0.403901 Cl\n0.735803 0.128712 0.903901 Cl\n0.735803 0.128712 0.596099 Cl\n0.264197 0.871288 0.096099 Cl\n0.735803 0.871288 0.596099 Cl\n0.264197 0.128712 0.403901 Cl\n",
"nsites": 92,
"nelements": 4,
"elements": [
"K",
"Zr",
"N",
"Cl"
],
"chemical_system": "Cl-K-N-Zr",
"density": 2.9578439988983267,
"density_atomic": 0.036183783443655325,
"volume": 2542.57546459343,
"volume_molar": 16.643203631200034,
"formula_full": "K4 Zr24 N4 Cl60",
"formula_reduced": "KZr6NCl15",
"formula_anonymous": "ABC6D15",
"energy": -558.3725320899999,
"energy_per_atom": -6.069266653152173,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -520.08853209,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0105571,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:00.789000Z",
"spacegroup": 51
},
{
"id": "mp-1202559",
"created_at": "2022-09-04T14:39:11.243340Z",
"structure_string": "Ga12 P16 H112 C28 N14 O64 F2\n1.0\n11.112588 -0.038190 -1.896594\n-4.094369 10.568235 -2.115874\n-0.017021 0.025156 21.657800\nGa P H C N O F\n12 16 112 28 14 64 2\ndirect\n0.661346 0.578919 0.073317 Ga\n0.338654 0.421081 0.926683 Ga\n0.327861 0.927465 0.425095 Ga\n0.672139 0.072535 0.574905 Ga\n0.163569 0.916368 0.255709 Ga\n0.836431 0.083632 0.744291 Ga\n0.490598 0.154700 0.326924 Ga\n0.509402 0.845300 0.673076 Ga\n0.535155 0.687642 0.829214 Ga\n0.464845 0.312358 0.170786 Ga\n0.851630 0.573721 0.256079 Ga\n0.148370 0.426279 0.743921 Ga\n0.247492 0.138534 0.378703 P\n0.752508 0.861466 0.621297 P\n0.729281 0.360800 0.122439 P\n0.270719 0.639200 0.877561 P\n0.851739 0.803854 0.193598 P\n0.148261 0.196146 0.806402 P\n0.392458 0.557443 0.682567 P\n0.607542 0.442557 0.317433 P\n0.624989 0.526060 0.921415 P\n0.375011 0.473940 0.078585 P\n0.621486 0.020073 0.423787 P\n0.378514 0.979927 0.576213 P\n0.147182 0.682438 0.311621 P\n0.852818 0.317562 0.688379 P\n0.371504 0.039168 0.178213 P\n0.628496 0.960832 0.821787 P\n0.254635 0.163446 0.558160 H\n0.745365 0.836554 0.441840 H\n0.216935 0.233447 0.497903 H\n0.783065 0.766553 0.502097 H\n0.291122 0.322669 0.575467 H\n0.708878 0.677331 0.424533 H\n0.257395 0.661386 0.058527 H\n0.742605 0.338614 0.941473 H\n0.224410 0.729893 0.997321 H\n0.775590 0.270107 0.002679 H\n0.291342 0.821355 0.074684 H\n0.708658 0.178645 0.925316 H\n0.564818 0.994179 0.121594 H\n0.435182 0.005821 0.878406 H\n0.706566 0.969899 0.145899 H\n0.293434 0.030101 0.854101 H\n0.705645 0.093524 0.111777 H\n0.294355 0.906476 0.888223 H\n0.414655 0.481970 0.383272 H\n0.585345 0.518030 0.616728 H\n0.273332 0.387257 0.395293 H\n0.726668 0.612743 0.604707 H\n0.279673 0.515865 0.363572 H\n0.720327 0.484135 0.636428 H\n0.832474 0.990703 0.275967 H\n0.167526 0.009297 0.724033 H\n0.966138 0.080510 0.335728 H\n0.033862 0.919490 0.664272 H\n0.818964 0.034513 0.353792 H\n0.181036 0.965487 0.646208 H\n0.467654 0.357653 0.666772 H\n0.532346 0.642347 0.333228 H\n0.594784 0.310898 0.683392 H\n0.405216 0.689102 0.316608 H\n0.439891 0.201782 0.658857 H\n0.560109 0.798218 0.341143 H\n0.148418 0.511598 0.214503 H\n0.851583 0.488402 0.785497 H\n0.180867 0.459080 0.143080 H\n0.819133 0.540920 0.856920 H\n0.026393 0.415413 0.150587 H\n0.973607 0.584587 0.849413 H\n0.029792 0.118803 0.536407 H\n0.970208 0.881197 0.463593 H\n0.107580 0.224340 0.614097 H\n0.892420 0.775660 0.385903 H\n0.947058 0.296140 0.554959 H\n0.052942 0.703860 0.445041 H\n0.104605 0.408293 0.566620 H\n0.895395 0.591707 0.433380 H\n0.022280 0.299303 0.489173 H\n0.977720 0.700697 0.510827 H\n0.103078 0.718048 0.109459 H\n0.896922 0.281952 0.890541 H\n0.033483 0.609786 0.031743 H\n0.966517 0.390214 0.968257 H\n0.940515 0.779897 0.046883 H\n0.059485 0.220103 0.953117 H\n0.019783 0.787137 0.982467 H\n0.980217 0.212863 0.017533 H\n0.095385 0.897612 0.059908 H\n0.904615 0.102388 0.940092 H\n0.566208 0.943683 0.011640 H\n0.433792 0.056317 0.988360 H\n0.579492 0.819190 0.046393 H\n0.420508 0.180810 0.953607 H\n0.733808 0.886841 0.972050 H\n0.266192 0.113159 0.027950 H\n0.816536 0.030036 0.033050 H\n0.183464 0.969964 0.966950 H\n0.810785 0.882979 0.050011 H\n0.189215 0.117021 0.949989 H\n0.427670 0.657685 0.464477 H\n0.572330 0.342315 0.535523 H\n0.412284 0.523604 0.496386 H\n0.587716 0.476396 0.503614 H\n0.266923 0.649986 0.526116 H\n0.733077 0.350014 0.473884 H\n0.175655 0.586151 0.444560 H\n0.824345 0.413849 0.555440 H\n0.187178 0.483440 0.495435 H\n0.812822 0.516560 0.504565 H\n0.747576 0.156787 0.286183 H\n0.252424 0.843213 0.713817 H\n0.897928 0.198669 0.264716 H\n0.102072 0.801331 0.735284 H\n0.897434 0.377911 0.348623 H\n0.102566 0.622089 0.651377 H\n0.855193 0.277526 0.400526 H\n0.144807 0.722474 0.599474 H\n0.010453 0.314218 0.382540 H\n0.989547 0.685782 0.617460 H\n0.558449 0.405060 0.781309 H\n0.441551 0.594940 0.218691 H\n0.394998 0.300146 0.757865 H\n0.605002 0.699854 0.242136 H\n0.513137 0.216368 0.831696 H\n0.486863 0.783632 0.168304 H\n0.475766 0.114860 0.753512 H\n0.524234 0.885140 0.246488 H\n0.634850 0.227235 0.788073 H\n0.365150 0.772765 0.211927 H\n0.081026 0.324665 0.240653 H\n0.918974 0.675335 0.759347 H\n0.230812 0.343497 0.220288 H\n0.769188 0.656503 0.779712 H\n0.065791 0.120601 0.170112 H\n0.934209 0.879399 0.829888 H\n0.115374 0.197358 0.110155 H\n0.884626 0.802642 0.889845 H\n0.962946 0.185520 0.128104 H\n0.037054 0.814480 0.871896 H\n0.093997 0.216164 0.561917 C\n0.906003 0.783836 0.438083 C\n0.039261 0.311060 0.541686 C\n0.960739 0.688940 0.458314 C\n0.093509 0.708436 0.057379 C\n0.906491 0.291564 0.942621 C\n0.034466 0.799002 0.034967 C\n0.965534 0.200998 0.965033 C\n0.631221 0.916828 0.044987 C\n0.368779 0.083172 0.955013 C\n0.755786 0.929927 0.024144 C\n0.244214 0.070073 0.975856 C\n0.360928 0.563691 0.463662 C\n0.639072 0.436309 0.536338 C\n0.240260 0.570694 0.483474 C\n0.759740 0.429306 0.516526 C\n0.851605 0.181004 0.304566 C\n0.148395 0.818996 0.695434 C\n0.907612 0.294358 0.362747 C\n0.092388 0.705642 0.637253 C\n0.493684 0.308329 0.755771 C\n0.506316 0.691671 0.244229 C\n0.532045 0.211104 0.783600 C\n0.467955 0.788896 0.216400 C\n0.128203 0.323522 0.200266 C\n0.871797 0.676478 0.799734 C\n0.063998 0.199557 0.148810 C\n0.936002 0.800443 0.851190 C\n0.223025 0.235097 0.547009 N\n0.776975 0.764903 0.452991 N\n0.225569 0.732093 0.045853 N\n0.774431 0.267907 0.954147 N\n0.655056 -0.000072 0.111132 N\n0.344944 0.000072 0.888868 N\n0.329159 0.480958 0.396603 N\n0.670841 0.519042 0.603397 N\n0.869333 0.065132 0.319714 N\n0.130667 0.934868 0.680286 N\n0.499158 0.292588 0.686377 N\n0.500842 0.707412 0.313623 N\n0.120429 0.434248 0.174558 N\n0.879571 0.565752 0.825442 N\n0.801866 0.713709 0.123560 O\n0.198134 0.286291 0.876440 O\n0.645073 0.604512 0.991642 O\n0.354927 0.395488 0.008358 O\n0.486171 0.420416 0.900187 O\n0.513829 0.579584 0.099813 O\n0.687336 0.428276 0.070847 O\n0.312664 0.571724 0.929153 O\n0.192459 0.781566 0.377895 O\n0.807541 0.218434 0.622105 O\n0.293745 0.075200 0.431641 O\n0.706255 0.924800 0.568359 O\n0.487703 0.919256 0.422306 O\n0.512297 0.080744 0.577694 O\n0.688220 0.102185 0.493903 O\n0.311780 0.897815 0.506097 O\n0.140047 0.746781 0.254702 O\n0.859953 0.253219 0.745298 O\n0.138863 0.035460 0.321156 O\n0.861137 0.964540 0.678844 O\n0.243281 0.956365 0.190073 O\n0.756719 0.043635 0.809927 O\n0.996254 0.875594 0.201545 O\n0.003746 0.124406 0.798455 O\n0.364300 0.210462 0.352836 O\n0.635700 0.789538 0.647164 O\n0.485130 0.091525 0.240639 O\n0.514870 0.908474 0.759361 O\n0.388396 0.677627 0.662682 O\n0.611604 0.322373 0.337318 O\n0.604298 0.113799 0.382958 O\n0.395702 0.886201 0.617042 O\n0.344196 0.155407 0.159811 O\n0.655804 0.844593 0.840189 O\n0.500612 0.590100 0.746072 O\n0.499388 0.409900 0.253928 O\n0.631977 0.620864 0.878171 O\n0.368023 0.379136 0.121829 O\n0.611646 0.298418 0.149730 O\n0.388354 0.701582 0.850270 O\n0.829518 0.720054 0.243995 O\n0.170482 0.279946 0.756005 O\n0.839520 0.462352 0.179824 O\n0.160480 0.537648 0.820176 O\n0.007060 0.593705 0.308618 O\n0.992940 0.406295 0.691382 O\n0.257974 0.488743 0.694331 O\n0.742026 0.511257 0.305669 O\n0.194901 0.234208 0.410526 O\n0.805099 0.765792 0.589474 O\n0.778300 0.262403 0.091481 O\n0.221700 0.737597 0.908519 O\n0.778361 0.893485 0.203082 O\n0.221639 0.106515 0.796918 O\n0.727577 0.469670 0.912839 O\n0.272423 0.530330 0.087161 O\n0.231756 0.602378 0.304934 O\n0.768244 0.397622 0.695066 O\n0.407970 0.965531 0.123461 O\n0.592030 0.034469 0.876539 O\n0.419928 0.465721 0.630576 O\n0.580072 0.534279 0.369424 O\n0.701619 0.947214 0.396840 O\n0.298381 0.052786 0.603160 O\n0.343553 0.966223 0.317670 F\n0.656447 0.033777 0.682330 F\n",
"nsites": 248,
"nelements": 7,
"elements": [
"Ga",
"P",
"H",
"C",
"N",
"O",
"F"
],
"chemical_system": "C-F-Ga-H-N-O-P",
"density": 1.9866506545356952,
"density_atomic": 0.09761629704311203,
"volume": 2540.559389283854,
"volume_molar": 6.169196069115728,
"formula_full": "Ga12 P16 H112 C28 N14 O64 F2",
"formula_reduced": "Ga6P8H56C14N7O32F",
"formula_anonymous": "AB6C7D8E14F32G56",
"energy": -1490.44740552,
"energy_per_atom": -6.009868570645161,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1445.55540552,
"band_gap": 4.2694,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 9.8e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:40.501000Z",
"spacegroup": 2
},
{
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