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{
"id": "mp-1095855",
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{
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{
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{
"id": "mp-14339",
"created_at": "2022-09-04T14:48:30.221481Z",
"structure_string": "K4 Pd6 Se8\n1.0\n0.000000 5.609296 13.474988\n3.215515 0.000000 13.474988\n3.215515 5.609296 0.000000\nK Pd Se\n4 6 8\ndirect\n0.823368 0.823368 0.676632 K\n0.676632 0.676632 0.823368 K\n0.426632 0.426632 0.573368 K\n0.573368 0.573368 0.426632 K\n0.750929 0.750929 0.249071 Pd\n0.000929 0.000929 0.499071 Pd\n0.499071 0.499071 0.000929 Pd\n0.000000 0.000000 0.000000 Pd\n0.250000 0.250000 0.250000 Pd\n0.249071 0.249071 0.750929 Pd\n0.777984 0.099344 0.889267 Se\n0.099344 0.777984 0.233406 Se\n0.889267 0.233406 0.777984 Se\n0.016594 0.360733 0.150656 Se\n0.472016 0.150656 0.360733 Se\n0.233406 0.889267 0.099344 Se\n0.360733 0.016594 0.472016 Se\n0.150656 0.472016 0.016594 Se\n",
"nsites": 18,
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"elements": [
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"density": 4.873398960041949,
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"volume": 486.0906648868977,
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"formula_full": "K4 Pd6 Se8",
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{
"id": "mp-1094968",
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"elements": [
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"density": 3.962593365400241,
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{
"id": "mp-774456",
"created_at": "2022-09-04T14:48:30.228681Z",
"structure_string": "In4 H44 S8 O52\n1.0\n10.897196 0.000000 0.000000\n0.000000 9.282178 0.000000\n0.000000 1.740826 10.387905\nIn H S O\n4 44 8 52\ndirect\n0.637321 0.406485 0.208805 In\n0.862679 0.906485 0.208805 In\n0.137321 0.093515 0.791195 In\n0.362679 0.593515 0.791195 In\n0.677238 0.104549 0.088492 H\n0.869752 0.435715 0.095071 H\n0.822762 0.604549 0.088492 H\n0.309571 0.407208 0.144492 H\n0.209973 0.037539 0.248999 H\n0.630248 0.935715 0.095071 H\n0.190429 0.907208 0.144492 H\n0.177271 0.418474 0.222868 H\n0.290027 0.537539 0.248999 H\n0.480287 0.177685 0.323634 H\n0.081698 0.156622 0.343057 H\n0.976543 0.425126 0.346396 H\n0.322729 0.918474 0.222868 H\n0.213968 0.175465 0.393106 H\n0.019713 0.677685 0.323634 H\n0.472512 0.303399 0.409473 H\n0.418302 0.656622 0.343057 H\n0.096502 0.452554 0.418313 H\n0.523457 0.925126 0.346396 H\n0.286032 0.675465 0.393106 H\n0.027488 0.803399 0.409473 H\n0.403498 0.952554 0.418313 H\n0.596502 0.047446 0.581687 H\n0.972512 0.196601 0.590527 H\n0.713968 0.324535 0.606894 H\n0.476543 0.074874 0.653604 H\n0.903498 0.547446 0.581687 H\n0.581698 0.343378 0.656943 H\n0.527488 0.696601 0.590527 H\n0.980287 0.322315 0.676366 H\n0.786032 0.824535 0.606894 H\n0.677271 0.081526 0.777132 H\n0.023457 0.574874 0.653604 H\n0.918302 0.843378 0.656943 H\n0.519713 0.822315 0.676366 H\n0.709973 0.462461 0.751001 H\n0.822729 0.581526 0.777132 H\n0.809571 0.092792 0.855508 H\n0.369752 0.064285 0.904929 H\n0.790027 0.962461 0.751001 H\n0.690429 0.592792 0.855508 H\n0.177238 0.395451 0.911508 H\n0.130248 0.564285 0.904929 H\n0.322762 0.895451 0.911508 H\n0.980793 0.208236 0.025642 S\n0.519207 0.708236 0.025642 S\n0.809026 0.146875 0.398394 S\n0.690974 0.646875 0.398394 S\n0.309026 0.353125 0.601606 S\n0.190974 0.853125 0.601606 S\n0.480793 0.291764 0.974358 S\n0.019207 0.791764 0.974358 S\n0.371175 0.300878 0.052758 O\n0.596825 0.282232 0.056852 O\n0.994533 0.071513 0.126244 O\n0.983650 0.337120 0.089566 O\n0.128825 0.800878 0.052758 O\n0.798030 0.500907 0.108853 O\n0.903175 0.782232 0.056852 O\n0.505467 0.571513 0.126244 O\n0.516350 0.837120 0.089566 O\n0.251546 0.470072 0.187194 O\n0.701970 0.000907 0.108853 O\n0.762326 0.221354 0.270311 O\n0.456614 0.995634 0.345623 O\n0.168838 0.150939 0.319101 O\n0.248454 0.970072 0.187194 O\n0.483512 0.287065 0.319279 O\n0.737674 0.721354 0.270311 O\n0.043386 0.495634 0.345623 O\n0.331162 0.650939 0.319101 O\n0.930930 0.209571 0.424507 O\n0.016488 0.787065 0.319279 O\n0.674050 0.487492 0.386898 O\n0.722147 0.157245 0.502685 O\n0.569070 0.709571 0.424507 O\n0.825950 0.987492 0.386898 O\n0.222147 0.342755 0.497315 O\n0.777853 0.657245 0.502685 O\n0.174050 0.012508 0.613102 O\n0.430930 0.290429 0.575493 O\n0.277853 0.842755 0.497315 O\n0.325950 0.512508 0.613102 O\n0.983512 0.212935 0.680721 O\n0.069070 0.790429 0.575493 O\n0.668838 0.349061 0.680899 O\n0.956614 0.504366 0.654377 O\n0.262326 0.278646 0.729689 O\n0.516488 0.712935 0.680721 O\n0.751546 0.029928 0.812806 O\n0.831162 0.849061 0.680899 O\n0.543386 0.004366 0.654377 O\n0.237674 0.778646 0.729689 O\n0.298030 0.999093 0.891147 O\n0.748454 0.529928 0.812806 O\n0.483650 0.162880 0.910434 O\n0.494533 0.428487 0.873756 O\n0.096825 0.217768 0.943148 O\n0.201970 0.499093 0.891147 O\n0.871175 0.199122 0.947242 O\n0.016350 0.662880 0.910434 O\n0.005467 0.928487 0.873756 O\n0.403175 0.717768 0.943148 O\n0.628825 0.699122 0.947242 O\n",
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{
"id": "mp-1211265",
"created_at": "2022-09-04T14:48:30.234420Z",
"structure_string": "Rb4 Dy4 S8 O48\n1.0\n-6.066900 0.000000 0.580472\n-0.154485 0.000000 -9.150624\n0.000000 -20.013020 0.000000\nRb Dy S O\n4 4 8 48\ndirect\n0.843145 0.864685 0.710728 Rb\n0.156855 0.135315 0.289272 Rb\n0.156855 0.635315 0.210728 Rb\n0.843145 0.364685 0.789272 Rb\n0.381342 0.721756 0.860462 Dy\n0.618658 0.278244 0.139538 Dy\n0.618658 0.778244 0.360462 Dy\n0.381342 0.221756 0.639538 Dy\n0.367779 0.590721 0.721532 S\n0.632221 0.409279 0.278468 S\n0.632221 0.909279 0.221532 S\n0.367779 0.090721 0.778468 S\n0.812801 0.747428 0.930056 S\n0.187199 0.252572 0.069944 S\n0.187199 0.752572 0.430056 S\n0.812801 0.247428 0.569944 S\n0.190548 0.995807 0.625908 O\n0.809452 0.004193 0.374092 O\n0.809452 0.504193 0.125908 O\n0.190548 0.495807 0.874092 O\n0.653839 0.613647 0.922209 O\n0.346161 0.386353 0.077791 O\n0.346161 0.886353 0.422209 O\n0.653839 0.113647 0.577791 O\n0.831075 0.878985 0.264370 O\n0.168925 0.121015 0.735630 O\n0.168925 0.621015 0.764370 O\n0.831075 0.378985 0.235630 O\n0.442480 0.992794 0.974854 O\n0.557520 0.007206 0.025146 O\n0.557520 0.507206 0.474854 O\n0.442480 0.492794 0.525146 O\n0.762663 0.725644 0.570770 O\n0.237337 0.274356 0.429230 O\n0.237337 0.774356 0.070770 O\n0.762663 0.225644 0.929230 O\n0.390337 0.691149 0.665646 O\n0.609663 0.308851 0.334354 O\n0.609663 0.808851 0.165646 O\n0.390337 0.191149 0.834354 O\n0.714851 0.859415 0.885456 O\n0.285149 0.140585 0.114544 O\n0.285149 0.640585 0.385456 O\n0.714851 0.359415 0.614544 O\n0.347760 0.933713 0.798742 O\n0.652240 0.066287 0.201258 O\n0.652240 0.566287 0.298742 O\n0.347760 0.433713 0.701258 O\n0.558292 0.616433 0.770736 O\n0.441708 0.383567 0.229264 O\n0.441708 0.883567 0.270736 O\n0.558292 0.116433 0.729264 O\n0.845209 0.793956 0.998332 O\n0.154791 0.206044 0.001668 O\n0.154791 0.706044 0.498332 O\n0.845209 0.293956 0.501668 O\n0.691014 0.798034 0.525156 O\n0.308986 0.201966 0.474844 O\n0.308986 0.701966 0.025156 O\n0.691014 0.298034 0.974844 O\n0.032763 0.717895 0.898445 O\n0.967237 0.282105 0.101555 O\n0.967237 0.782105 0.398445 O\n0.032763 0.217895 0.601555 O\n",
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{
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"structure_string": "Nd4 Zn34\n1.0\n9.081843 0.000000 0.000000\n-4.540922 7.865107 0.000000\n0.000000 0.000000 8.753003\nNd Zn\n4 34\ndirect\n0.000000 0.000000 0.250000 Nd\n0.000000 0.000000 0.750000 Nd\n0.333333 0.666667 0.750000 Nd\n0.666667 0.333333 0.250000 Nd\n0.333333 0.666667 0.400873 Zn\n0.666667 0.333333 0.599127 Zn\n0.666667 0.333333 0.900873 Zn\n0.333333 0.666667 0.099127 Zn\n0.500000 0.500000 0.500000 Zn\n0.500000 0.000000 0.500000 Zn\n0.000000 0.500000 0.500000 Zn\n0.500000 0.500000 0.000000 Zn\n0.500000 0.000000 0.000000 Zn\n0.000000 0.500000 0.000000 Zn\n0.329452 0.366815 0.250000 Zn\n0.633185 0.962637 0.250000 Zn\n0.037363 0.670548 0.250000 Zn\n0.633185 0.670548 0.250000 Zn\n0.037363 0.366815 0.250000 Zn\n0.329452 0.962637 0.250000 Zn\n0.670548 0.633185 0.750000 Zn\n0.366815 0.037363 0.750000 Zn\n0.962637 0.329452 0.750000 Zn\n0.366815 0.329452 0.750000 Zn\n0.962637 0.633185 0.750000 Zn\n0.670548 0.037363 0.750000 Zn\n0.161796 0.838204 0.517418 Zn\n0.161796 0.323593 0.517418 Zn\n0.676407 0.838204 0.517418 Zn\n0.838204 0.161796 0.482582 Zn\n0.838204 0.676407 0.482582 Zn\n0.323593 0.161796 0.482582 Zn\n0.838204 0.161796 0.017418 Zn\n0.838204 0.676407 0.017418 Zn\n0.323593 0.161796 0.017418 Zn\n0.161796 0.838204 0.982582 Zn\n0.161796 0.323593 0.982582 Zn\n0.676407 0.838204 0.982582 Zn\n",
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{
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{
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"created_at": "2022-09-04T14:48:30.244493Z",
"structure_string": "Mg12 Si12 Ni8 O48\n1.0\n-5.824663 5.824663 5.824663\n5.824663 -5.824663 5.824663\n5.824663 5.824663 -5.824663\nMg Si Ni O\n12 12 8 48\ndirect\n0.250000 0.375000 0.125000 Mg\n0.750000 0.125000 0.375000 Mg\n0.375000 0.125000 0.250000 Mg\n0.125000 0.375000 0.750000 Mg\n0.250000 0.875000 0.625000 Mg\n0.125000 0.250000 0.375000 Mg\n0.625000 0.250000 0.875000 Mg\n0.750000 0.625000 0.875000 Mg\n0.875000 0.750000 0.625000 Mg\n0.875000 0.625000 0.250000 Mg\n0.625000 0.875000 0.750000 Mg\n0.375000 0.750000 0.125000 Mg\n0.125000 0.750000 0.875000 Si\n0.875000 0.250000 0.125000 Si\n0.750000 0.375000 0.625000 Si\n0.125000 0.875000 0.250000 Si\n0.250000 0.125000 0.875000 Si\n0.375000 0.625000 0.750000 Si\n0.375000 0.250000 0.625000 Si\n0.875000 0.125000 0.750000 Si\n0.625000 0.375000 0.250000 Si\n0.750000 0.875000 0.125000 Si\n0.250000 0.625000 0.375000 Si\n0.625000 0.750000 0.375000 Si\n0.500000 0.000000 0.000000 Ni\n0.500000 0.500000 0.000000 Ni\n0.000000 0.500000 0.500000 Ni\n0.000000 0.000000 0.500000 Ni\n0.500000 0.500000 0.500000 Ni\n0.000000 0.500000 0.000000 Ni\n0.500000 0.000000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.587611 0.897237 0.374643 O\n0.374643 0.587611 0.897237 O\n0.287032 0.309626 0.912389 O\n0.477406 0.602763 0.190374 O\n0.309626 0.897237 0.022594 O\n0.125357 0.022594 0.212968 O\n0.374643 0.287032 0.477406 O\n0.897237 0.374643 0.587611 O\n0.190374 0.212968 0.587611 O\n0.477406 0.374643 0.287032 O\n0.897237 0.022594 0.309626 O\n0.602763 0.912389 0.125357 O\n0.912389 0.125357 0.602763 O\n0.287032 0.477406 0.374643 O\n0.587611 0.190374 0.212968 O\n0.212968 0.587611 0.190374 O\n0.022594 0.309626 0.897237 O\n0.912389 0.287032 0.309626 O\n0.022594 0.212968 0.125357 O\n0.809626 0.787032 0.412389 O\n0.190374 0.477406 0.602763 O\n0.602763 0.190374 0.477406 O\n0.212968 0.125357 0.022594 O\n0.125357 0.602763 0.912389 O\n0.412389 0.102763 0.625357 O\n0.625357 0.412389 0.102763 O\n0.712968 0.690374 0.087611 O\n0.522594 0.397237 0.809626 O\n0.690374 0.102763 0.977406 O\n0.874643 0.977406 0.787032 O\n0.625357 0.712968 0.522594 O\n0.102763 0.625357 0.412389 O\n0.874643 0.397237 0.087611 O\n0.787032 0.874643 0.977406 O\n0.397237 0.809626 0.522594 O\n0.690374 0.087611 0.712968 O\n0.809626 0.522594 0.397237 O\n0.977406 0.787032 0.874643 O\n0.087611 0.712968 0.690374 O\n0.977406 0.690374 0.102763 O\n0.787032 0.412389 0.809626 O\n0.412389 0.809626 0.787032 O\n0.712968 0.522594 0.625357 O\n0.087611 0.874643 0.397237 O\n0.397237 0.087611 0.874643 O\n0.102763 0.977406 0.690374 O\n0.522594 0.625357 0.712968 O\n0.309626 0.912389 0.287032 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
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"Si",
"Ni",
"O"
],
"chemical_system": "Mg-Ni-O-Si",
"density": 3.9204498735360755,
"density_atomic": 0.10120863926424088,
"volume": 790.44635499082,
"volume_molar": 5.9502240162295585,
"formula_full": "Mg12 Si12 Ni8 O48",
"formula_reduced": "Mg3Si3(NiO6)2",
"formula_anonymous": "A2B3C3D12",
"energy": -573.68534887,
"energy_per_atom": -7.1710668608749994,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -520.38134887,
"band_gap": 0.0819,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9966553,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:56.574000Z",
"spacegroup": 230
},
{
"id": "mp-1220624",
"created_at": "2022-09-04T14:48:30.247360Z",
"structure_string": "Nd8 Eu4 Be4 O20\n1.0\n6.609134 0.000000 0.000000\n0.000000 7.287868 0.000000\n0.000000 0.000000 9.608139\nNd Eu Be O\n8 4 4 20\ndirect\n0.096137 0.745598 0.523571 Nd\n0.403863 0.745598 0.023571 Nd\n0.903863 0.245598 0.476429 Nd\n0.596137 0.245598 0.976429 Nd\n0.922756 0.526306 0.172891 Nd\n0.077244 0.026306 0.827109 Nd\n0.422756 0.026306 0.327109 Nd\n0.577244 0.526306 0.672891 Nd\n0.583328 0.980328 0.675074 Eu\n0.416672 0.480328 0.324926 Eu\n0.083328 0.480328 0.824926 Eu\n0.916672 0.980328 0.175074 Eu\n0.691056 0.749416 0.400815 Be\n0.808944 0.749416 0.900815 Be\n0.308944 0.249416 0.599185 Be\n0.191056 0.249416 0.099185 Be\n0.164513 0.749114 0.277071 O\n0.335487 0.749114 0.777071 O\n0.835487 0.249114 0.722929 O\n0.664513 0.249114 0.222929 O\n0.634748 0.750427 0.228398 O\n0.865252 0.750427 0.728398 O\n0.365252 0.250427 0.771602 O\n0.134748 0.250427 0.271602 O\n0.020394 0.750208 0.990364 O\n0.479606 0.750208 0.490364 O\n0.979606 0.250208 0.009636 O\n0.520394 0.250208 0.509636 O\n0.311031 0.058798 0.067041 O\n0.194661 0.439805 0.566505 O\n0.688969 0.558798 0.932959 O\n0.805339 0.939805 0.433495 O\n0.694661 0.939805 0.933495 O\n0.811031 0.558798 0.432959 O\n0.305339 0.439805 0.066505 O\n0.188969 0.058798 0.567041 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
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"Be",
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],
"chemical_system": "Be-Eu-Nd-O",
"density": 7.598985223967748,
"density_atomic": 0.07778899635539838,
"volume": 462.7903905010555,
"volume_molar": 7.741635761035344,
"formula_full": "Nd8 Eu4 Be4 O20",
"formula_reduced": "Nd2EuBeO5",
"formula_anonymous": "ABC2D5",
"energy": -318.40967162,
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"decomposes_to": null,
"formation_energy": null,
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"updated_at": "2021-11-28T01:39:49.433000Z",
"spacegroup": 33
}
]
}