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{
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{
"id": "mp-17999",
"created_at": "2022-09-04T14:40:07.556541Z",
"structure_string": "Na4 V4 F16\n1.0\n5.440531 0.000000 0.000000\n0.000000 7.730980 0.000000\n0.000000 1.810493 7.954526\nNa V F\n4 4 16\ndirect\n0.217879 0.894116 0.375852 Na\n0.717879 0.605884 0.624148 Na\n0.782121 0.105884 0.624148 Na\n0.282121 0.394116 0.375852 Na\n0.747329 0.702280 0.174877 V\n0.247329 0.797720 0.825123 V\n0.252671 0.297720 0.825123 V\n0.752671 0.202280 0.174877 V\n0.857163 0.951323 0.178005 F\n0.357163 0.548677 0.821995 F\n0.142837 0.048677 0.821995 F\n0.642837 0.451323 0.178005 F\n0.466145 0.793815 0.022157 F\n0.966146 0.706185 0.977843 F\n0.533855 0.206185 0.977843 F\n0.033855 0.293815 0.022157 F\n0.527436 0.688136 0.364495 F\n0.027436 0.811864 0.635505 F\n0.472564 0.311864 0.635505 F\n0.972564 0.188136 0.364495 F\n0.012609 0.626739 0.327480 F\n0.512609 0.873261 0.672520 F\n0.987391 0.373261 0.672520 F\n0.487391 0.126739 0.327480 F\n",
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},
{
"id": "mp-1200013",
"created_at": "2022-09-04T14:40:08.944322Z",
"structure_string": "Rb36 Mg12 B58 O116 F2\n1.0\n-11.201579 -0.000000 0.035545\n-5.600790 10.010119 0.017773\n0.025968 0.000000 -31.502944\nRb Mg B O F\n36 12 58 116 2\ndirect\n0.506499 0.672691 0.269016 Rb\n0.820810 0.672691 0.230984 Rb\n0.493501 0.327309 0.730984 Rb\n0.179190 0.327309 0.769016 Rb\n0.164147 0.984560 0.233597 Rb\n0.851294 0.984560 0.266403 Rb\n0.835853 0.015440 0.766403 Rb\n0.148706 0.015440 0.733597 Rb\n0.498082 0.362231 0.229678 Rb\n0.139687 0.362231 0.270322 Rb\n0.501918 0.637769 0.770322 Rb\n0.860313 0.637769 0.729678 Rb\n0.518742 0.747456 0.380010 Rb\n0.733801 0.747456 0.119990 Rb\n0.481258 0.252544 0.619990 Rb\n0.266199 0.252544 0.880010 Rb\n0.190389 0.696493 0.428477 Rb\n0.113117 0.696493 0.071523 Rb\n0.809611 0.303507 0.571523 Rb\n0.886883 0.303507 0.928477 Rb\n0.791183 0.384683 0.435027 Rb\n0.824133 0.384683 0.064973 Rb\n0.208817 0.615317 0.564973 Rb\n0.175867 0.615317 0.935027 Rb\n0.465559 0.360961 0.097872 Rb\n0.173480 0.360961 0.402128 Rb\n0.534441 0.639039 0.902128 Rb\n0.826520 0.639039 0.597872 Rb\n0.128678 0.050956 0.108540 Rb\n0.820366 0.050956 0.391460 Rb\n0.871322 0.949044 0.891460 Rb\n0.179634 0.949044 0.608540 Rb\n0.495075 0.053322 0.436974 Rb\n0.451603 0.053322 0.063026 Rb\n0.504925 0.946678 0.563026 Rb\n0.548397 0.946678 0.936974 Rb\n0.126458 0.077501 0.345325 Mg\n0.796041 0.077501 0.154675 Mg\n0.873542 0.922499 0.654675 Mg\n0.203959 0.922499 0.845325 Mg\n0.430315 0.693827 0.160688 Mg\n0.875858 0.693827 0.339312 Mg\n0.569685 0.306173 0.839312 Mg\n0.124142 0.306173 0.660688 Mg\n0.474997 0.675998 0.511765 Mg\n0.849005 0.675998 0.988235 Mg\n0.525003 0.324002 0.488235 Mg\n0.150995 0.324002 0.011765 Mg\n0.241468 0.777018 0.329939 B\n0.981514 0.777018 0.170061 B\n0.758532 0.222982 0.670061 B\n0.018486 0.222982 0.829939 B\n0.365853 0.519734 0.333641 B\n0.114413 0.519734 0.166359 B\n0.634147 0.480266 0.666359 B\n0.885587 0.480266 0.833641 B\n0.218653 0.653324 0.196546 B\n0.128023 0.653324 0.303454 B\n0.781347 0.346676 0.803454 B\n0.871977 0.346676 0.696546 B\n0.414738 0.690942 0.070474 B\n0.894320 0.690942 0.429526 B\n0.585262 0.309058 0.929526 B\n0.105680 0.309058 0.570474 B\n0.737895 0.489305 0.173651 B\n0.772799 0.489305 0.326349 B\n0.262105 0.510695 0.826349 B\n0.227201 0.510695 0.673651 B\n0.622296 0.381219 0.338303 B\n0.996485 0.381219 0.161697 B\n0.377704 0.618781 0.661697 B\n0.003515 0.618781 0.838303 B\n0.473754 0.368187 0.396077 B\n0.158059 0.368187 0.103923 B\n0.526246 0.631813 0.603923 B\n0.841941 0.631813 0.896077 B\n0.496308 0.007384 0.250000 B\n0.503692 0.992616 0.750000 B\n0.368243 0.088012 0.319863 B\n0.543745 0.088012 0.180137 B\n0.631757 0.911988 0.680137 B\n0.456255 0.911988 0.819863 B\n0.442949 0.937864 0.178814 B\n0.619187 0.937864 0.321186 B\n0.557051 0.062136 0.821186 B\n0.380813 0.062136 0.678814 B\n0.097709 0.094537 0.439296 B\n0.807754 0.094537 0.060704 B\n0.902291 0.905463 0.560704 B\n0.192246 0.905463 0.939296 B\n0.821614 0.844414 0.493348 B\n0.333972 0.844414 0.006652 B\n0.178386 0.155586 0.506652 B\n0.666028 0.155586 0.993348 B\n0.226969 0.917959 0.492695 B\n0.855072 0.917959 0.007305 B\n0.773031 0.082041 0.507305 B\n0.144928 0.082041 0.992695 B\n0.864608 0.251628 0.309802 B\n0.883764 0.251628 0.190198 B\n0.135392 0.748372 0.690198 B\n0.116236 0.748372 0.809802 B\n0.689109 0.727619 0.469580 B\n0.583272 0.727619 0.030420 B\n0.310891 0.272381 0.530420 B\n0.416728 0.272381 0.969580 B\n0.214037 0.535048 0.193620 O\n0.250915 0.535048 0.306380 O\n0.785963 0.464952 0.806380 O\n0.749085 0.464952 0.693620 O\n0.497529 0.439268 0.313132 O\n0.063203 0.439268 0.186868 O\n0.502471 0.560732 0.686868 O\n0.936797 0.560732 0.813132 O\n0.620791 0.605083 0.178278 O\n0.774126 0.605083 0.321722 O\n0.379209 0.394917 0.821722 O\n0.225874 0.394917 0.678278 O\n0.665725 0.485246 0.347201 O\n0.849028 0.485246 0.152799 O\n0.334275 0.514754 0.652799 O\n0.150972 0.514754 0.847201 O\n0.249979 0.153692 0.341482 O\n0.596329 0.153692 0.158518 O\n0.750021 0.846308 0.658518 O\n0.403671 0.846308 0.841482 O\n0.184243 0.458698 0.125616 O\n0.357059 0.458698 0.374384 O\n0.815757 0.541302 0.874384 O\n0.642941 0.541302 0.625616 O\n0.333820 0.658044 0.206024 O\n0.008136 0.658044 0.293976 O\n0.666180 0.341956 0.793976 O\n0.991864 0.341956 0.706024 O\n0.035960 0.128854 0.401071 O\n0.835185 0.128854 0.098929 O\n0.964040 0.871146 0.598929 O\n0.164815 0.871146 0.901071 O\n0.386177 0.642329 0.105547 O\n0.971494 0.642329 0.394453 O\n0.613823 0.357671 0.894453 O\n0.028506 0.357671 0.605547 O\n0.976864 0.132140 0.304284 O\n0.890996 0.132140 0.195716 O\n0.023136 0.867860 0.695716 O\n0.109004 0.867860 0.804284 O\n0.249862 0.889337 0.333811 O\n0.860801 0.889337 0.166189 O\n0.750138 0.110663 0.666189 O\n0.139199 0.110663 0.833811 O\n0.493242 0.014526 0.342707 O\n0.492232 0.014526 0.157293 O\n0.506758 0.985474 0.657293 O\n0.507768 0.985474 0.842707 O\n0.373815 0.091349 0.275913 O\n0.534836 0.091349 0.224087 O\n0.626185 0.908651 0.724087 O\n0.465164 0.908651 0.775913 O\n0.381027 0.882888 0.156117 O\n0.736085 0.882888 0.343883 O\n0.618973 0.117112 0.843883 O\n0.263915 0.117112 0.656117 O\n0.347568 0.656514 0.344526 O\n0.995919 0.656514 0.155474 O\n0.652432 0.343486 0.655474 O\n0.004081 0.343486 0.844526 O\n0.463262 0.920772 0.222489 O\n0.615966 0.920772 0.277511 O\n0.536738 0.079228 0.777511 O\n0.384034 0.079228 0.722489 O\n0.096432 0.776614 0.188875 O\n0.126955 0.776614 0.311125 O\n0.903568 0.223386 0.811125 O\n0.873045 0.223386 0.688875 O\n0.155865 0.960790 0.453624 O\n0.883345 0.960790 0.046376 O\n0.844135 0.039210 0.546376 O\n0.116655 0.039210 0.953624 O\n0.279863 0.788653 0.504079 O\n0.931484 0.788653 0.995921 O\n0.720137 0.211347 0.495921 O\n0.068516 0.211347 0.004079 O\n0.753008 0.369053 0.190418 O\n0.877939 0.369053 0.309582 O\n0.246992 0.630947 0.809582 O\n0.122061 0.630947 0.690418 O\n0.603652 0.332851 0.380710 O\n0.063497 0.332851 0.119290 O\n0.396348 0.667149 0.619290 O\n0.936503 0.667149 0.880710 O\n0.999559 0.264508 0.183554 O\n0.735933 0.264508 0.316446 O\n0.000441 0.735492 0.816446 O\n0.264067 0.735492 0.683554 O\n0.105046 0.188343 0.465615 O\n0.706612 0.188343 0.034385 O\n0.894954 0.811657 0.534385 O\n0.293388 0.811657 0.965615 O\n0.786941 0.661441 0.437269 O\n0.551618 0.661441 0.062731 O\n0.213059 0.338559 0.562731 O\n0.448382 0.338559 0.937269 O\n0.542318 0.684789 0.567088 O\n0.772893 0.684789 0.932912 O\n0.457682 0.315211 0.432912 O\n0.227107 0.315211 0.067088 O\n0.578949 0.710265 0.470250 O\n0.710787 0.710265 0.029750 O\n0.421051 0.289735 0.529750 O\n0.289213 0.289735 0.970250 O\n0.706723 0.813275 0.496727 O\n0.480002 0.813275 0.003273 O\n0.293277 0.186725 0.503273 O\n0.519998 0.186725 0.996727 O\n0.917133 0.767920 0.458906 O\n0.314948 0.767920 0.041094 O\n0.082867 0.232080 0.541094 O\n0.685052 0.232080 0.958906 O\n0.252398 0.989367 0.017392 O\n0.758235 0.989367 0.482608 O\n0.747602 0.010633 0.982608 O\n0.241765 0.010633 0.517392 O\n0.500000 0.500000 0.500000 F\n-0.000000 0.500000 -0.000000 F\n",
"nsites": 224,
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"elements": [
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"Mg",
"B",
"O",
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],
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"density": 2.7685764803386563,
"density_atomic": 0.06341317915042441,
"volume": 3532.388740022677,
"volume_molar": 9.49667063011411,
"formula_full": "Rb36 Mg12 B58 O116 F2",
"formula_reduced": "Rb18Mg6B29O58F",
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"energy": -1642.10337562,
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"updated_at": "2021-11-28T01:34:48.336000Z",
"spacegroup": 15
},
{
"id": "mp-1197677",
"created_at": "2022-09-04T14:40:07.721222Z",
"structure_string": "Ba4 Mo30 Se38\n1.0\n-4.974866 -8.616722 -0.000000\n4.974866 -8.616722 -0.000000\n-0.000000 -5.744481 19.392933\nBa Mo Se\n4 30 38\ndirect\n0.615114 0.615114 0.154657 Ba\n0.115114 0.115114 0.654657 Ba\n0.384886 0.384886 0.845343 Ba\n0.884886 0.884886 0.345343 Ba\n0.499873 0.684371 0.441897 Mo\n0.684371 0.373859 0.441897 Mo\n0.373859 0.499873 0.441897 Mo\n0.999873 0.873859 0.941897 Mo\n0.873859 0.184371 0.941897 Mo\n0.184371 0.999873 0.941897 Mo\n0.500127 0.315629 0.558103 Mo\n0.315629 0.626141 0.558103 Mo\n0.626141 0.500127 0.558103 Mo\n0.000127 0.126141 0.058103 Mo\n0.126141 0.815629 0.058103 Mo\n0.815629 0.000127 0.058103 Mo\n0.721997 0.858519 0.867574 Mo\n0.858519 0.551910 0.867574 Mo\n0.551910 0.721997 0.867574 Mo\n0.221997 0.051910 0.367574 Mo\n0.051910 0.358519 0.367574 Mo\n0.358519 0.221997 0.367574 Mo\n0.278003 0.141481 0.132426 Mo\n0.141481 0.448090 0.132426 Mo\n0.448090 0.278003 0.132426 Mo\n0.778003 0.948090 0.632426 Mo\n0.948090 0.641481 0.632426 Mo\n0.641481 0.778003 0.632426 Mo\n0.593223 0.906777 0.750000 Mo\n0.906777 0.750000 0.750000 Mo\n0.750000 0.593223 0.750000 Mo\n0.093223 0.250000 0.250000 Mo\n0.250000 0.406777 0.250000 Mo\n0.406777 0.093223 0.250000 Mo\n0.800052 0.556135 0.448777 Se\n0.556135 0.195036 0.448777 Se\n0.195036 0.800052 0.448777 Se\n0.300052 0.695036 0.948777 Se\n0.695036 0.056135 0.948777 Se\n0.056135 0.300052 0.948777 Se\n0.199948 0.443865 0.551223 Se\n0.443865 0.804964 0.551223 Se\n0.804964 0.199948 0.551223 Se\n0.699948 0.304964 0.051223 Se\n0.304964 0.943865 0.051223 Se\n0.943865 0.699948 0.051223 Se\n0.422153 0.031346 0.858588 Se\n0.031346 0.687913 0.858588 Se\n0.687913 0.422153 0.858588 Se\n0.922153 0.187913 0.358588 Se\n0.187913 0.531346 0.358588 Se\n0.531346 0.922153 0.358588 Se\n0.577847 0.968654 0.141412 Se\n0.968654 0.312087 0.141412 Se\n0.312087 0.577847 0.141412 Se\n0.077847 0.812087 0.641412 Se\n0.812087 0.468654 0.641412 Se\n0.468654 0.077847 0.641412 Se\n0.054181 0.445819 0.750000 Se\n0.445819 0.750000 0.750000 Se\n0.750000 0.054181 0.750000 Se\n0.554181 0.250000 0.250000 Se\n0.250000 0.945819 0.250000 Se\n0.945819 0.554181 0.250000 Se\n0.554526 0.554526 0.336422 Se\n0.054526 0.054526 0.836422 Se\n0.445474 0.445474 0.663578 Se\n0.945474 0.945474 0.163578 Se\n0.675579 0.675579 0.973264 Se\n0.175579 0.175579 0.473264 Se\n0.324421 0.324421 0.026736 Se\n0.824421 0.824421 0.526736 Se\n",
"nsites": 72,
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"elements": [
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],
"chemical_system": "Ba-Mo-Se",
"density": 6.419884180856217,
"density_atomic": 0.04330474990561477,
"volume": 1662.6351648936482,
"volume_molar": 13.906420827104666,
"formula_full": "Ba4 Mo30 Se38",
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"energy": -533.98861537,
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"updated_at": "2021-11-28T01:34:48.707000Z",
"spacegroup": 167
},
{
"id": "mp-1201630",
"created_at": "2022-09-04T14:40:07.496948Z",
"structure_string": "Ti4 As8 Pb8 O36\n1.0\n16.757510 0.000000 0.000000\n0.000000 7.012029 0.000000\n0.000000 3.092175 6.745965\nTi As Pb O\n4 8 8 36\ndirect\n0.255254 0.243529 0.280177 Ti\n0.755254 0.756471 0.219823 Ti\n0.744746 0.756471 0.719823 Ti\n0.244746 0.243529 0.780177 Ti\n0.338223 0.744576 0.518846 As\n0.838223 0.255424 0.981154 As\n0.661777 0.255424 0.481154 As\n0.161777 0.744576 0.018846 As\n0.578085 0.760837 0.988293 As\n0.078085 0.239163 0.511707 As\n0.421915 0.239163 0.011707 As\n0.921915 0.760837 0.488293 As\n0.379560 0.736974 0.046078 Pb\n0.879560 0.263026 0.453922 Pb\n0.620440 0.263026 0.953922 Pb\n0.120440 0.736974 0.546078 Pb\n0.445484 0.229159 0.537639 Pb\n0.945484 0.770841 0.962361 Pb\n0.554516 0.770841 0.462361 Pb\n0.054516 0.229159 0.037639 Pb\n0.281066 0.943538 0.341019 O\n0.781066 0.056462 0.158981 O\n0.718934 0.056462 0.658981 O\n0.218934 0.943538 0.841019 O\n0.399683 0.846647 0.642648 O\n0.899683 0.153353 0.857352 O\n0.600317 0.153353 0.357352 O\n0.100317 0.846647 0.142648 O\n0.270148 0.562238 0.672591 O\n0.770148 0.437762 0.827409 O\n0.729852 0.437762 0.327409 O\n0.229852 0.562238 0.172591 O\n0.396848 0.622050 0.406798 O\n0.896848 0.377950 0.093202 O\n0.603152 0.377950 0.593202 O\n0.103152 0.622050 0.906798 O\n0.637106 0.651689 0.861488 O\n0.137106 0.348311 0.638512 O\n0.362894 0.348311 0.138512 O\n0.862894 0.651689 0.361488 O\n0.513507 0.586063 0.151328 O\n0.013507 0.413937 0.348672 O\n0.486493 0.413937 0.848672 O\n0.986493 0.586063 0.651328 O\n0.640387 0.833063 0.141091 O\n0.140387 0.166937 0.358909 O\n0.359613 0.166937 0.858909 O\n0.859613 0.833063 0.641091 O\n0.533217 0.979666 0.821229 O\n0.033217 0.020334 0.678771 O\n0.466783 0.020334 0.178771 O\n0.966783 0.979666 0.321229 O\n0.288244 0.241216 0.504988 O\n0.788244 0.758784 0.995012 O\n0.711756 0.758784 0.495012 O\n0.211756 0.241216 0.004988 O\n",
"nsites": 56,
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"elements": [
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],
"chemical_system": "As-O-Pb-Ti",
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"is_theoretical": false,
"updated_at": "2021-11-28T01:34:49.131000Z",
"spacegroup": 139
},
{
"id": "mp-3771",
"created_at": "2022-09-04T14:40:08.160289Z",
"structure_string": "Mg2 Ti2 O6\n1.0\n4.907656 -2.551594 0.000000\n4.907656 2.551594 0.000000\n3.581029 0.000000 4.215680\nMg Ti O\n2 2 6\ndirect\n0.645269 0.645269 0.645269 Mg\n0.354731 0.354731 0.354731 Mg\n0.856389 0.856389 0.856389 Ti\n0.143611 0.143611 0.143611 Ti\n0.562990 0.951835 0.225245 O\n0.951835 0.225245 0.562990 O\n0.225245 0.562990 0.951835 O\n0.437010 0.048165 0.774755 O\n0.774755 0.437010 0.048165 O\n0.048165 0.774755 0.437010 O\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Mg",
"Ti",
"O"
],
"chemical_system": "Mg-O-Ti",
"density": 3.780006601689055,
"density_atomic": 0.09471454585649106,
"volume": 105.58040382890852,
"volume_molar": 6.358200533553301,
"formula_full": "Mg2 Ti2 O6",
"formula_reduced": "MgTiO3",
"formula_anonymous": "ABC3",
"energy": -82.36905655,
"energy_per_atom": -8.236905655,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -78.24705655,
"band_gap": 3.5295,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4e-07,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:49.306000Z",
"spacegroup": 148
}
]
}