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{
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"results": [
{
"id": "mp-1232043",
"created_at": "2022-09-04T14:40:07.321671Z",
"structure_string": "La8 Mg4 Se16\n1.0\n7.865294 0.000000 0.000000\n-0.001928 9.163205 0.000000\n-1.464478 -2.362297 13.473185\nLa Mg Se\n8 4 16\ndirect\n0.866049 0.300934 0.690631 La\n0.133951 0.699066 0.309369 La\n0.755757 0.131204 0.000427 La\n0.244243 0.868796 0.999573 La\n0.631460 0.442695 0.307365 La\n0.368540 0.557305 0.692635 La\n0.635163 0.960945 0.311404 La\n0.364837 0.039055 0.688596 La\n0.863583 0.798905 0.701899 Mg\n0.136417 0.201095 0.298101 Mg\n0.751229 0.619329 0.992316 Mg\n0.248771 0.380671 0.007684 Mg\n0.913314 0.361291 0.900251 Se\n0.086686 0.638709 0.099749 Se\n0.885181 0.837518 0.891569 Se\n0.114819 0.162482 0.108431 Se\n0.846627 0.219800 0.374355 Se\n0.153373 0.780200 0.625645 Se\n0.805794 0.719564 0.382295 Se\n0.194206 0.280436 0.617705 Se\n0.703364 0.013060 0.628736 Se\n0.296636 0.986940 0.371264 Se\n0.699818 0.551292 0.623781 Se\n0.300182 0.448708 0.376219 Se\n0.613684 0.889351 0.101489 Se\n0.386316 0.110649 0.898511 Se\n0.589157 0.413403 0.098429 Se\n0.410843 0.586597 0.901571 Se\n",
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},
{
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"created_at": "2022-09-04T14:39:50.047045Z",
"structure_string": "Rb4 O12\n1.0\n6.176114 0.000000 0.000000\n0.000000 6.656225 0.000000\n0.000000 5.027069 7.486696\nRb O\n4 12\ndirect\n0.743320 0.223470 0.414581 Rb\n0.243320 0.776530 0.085419 Rb\n0.256680 0.776530 0.585419 Rb\n0.756680 0.223470 0.914581 Rb\n0.437411 0.107335 0.202715 O\n0.937411 0.892665 0.297285 O\n0.562589 0.892665 0.797285 O\n0.062589 0.107335 0.702715 O\n0.205809 0.290480 0.599880 O\n0.705809 0.709520 0.900120 O\n0.794191 0.709520 0.400120 O\n0.294191 0.290480 0.099880 O\n0.257136 0.314792 0.442588 O\n0.757136 0.685208 0.057412 O\n0.742864 0.685208 0.557412 O\n0.242864 0.314792 0.942588 O\n",
"nsites": 16,
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"elements": [
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],
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"density": 2.8803564579102354,
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"volume_molar": 11.584156501476006,
"formula_full": "Rb4 O12",
"formula_reduced": "RbO3",
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},
{
"id": "mp-1200432",
"created_at": "2022-09-04T14:40:08.021460Z",
"structure_string": "Ca8 Al32 Pb4 O60\n1.0\n5.421903 0.000000 0.000000\n0.000000 8.973825 0.000000\n0.000000 0.000000 28.290085\nCa Al Pb O\n8 32 4 60\ndirect\n0.560352 0.933440 0.610653 Ca\n0.060352 0.566560 0.889347 Ca\n0.439648 0.066560 0.110653 Ca\n0.939648 0.433440 0.389347 Ca\n0.439648 0.066560 0.389347 Ca\n0.939648 0.433440 0.110653 Ca\n0.560352 0.933440 0.889347 Ca\n0.060352 0.566560 0.610653 Ca\n0.626177 0.663183 0.538995 Al\n0.126177 0.836817 0.961005 Al\n0.373823 0.336817 0.038995 Al\n0.873823 0.163183 0.461005 Al\n0.373823 0.336817 0.461005 Al\n0.873823 0.163183 0.038995 Al\n0.626177 0.663183 0.961005 Al\n0.126177 0.836817 0.538995 Al\n0.518650 0.652832 0.689365 Al\n0.018650 0.847168 0.810635 Al\n0.481350 0.347168 0.189365 Al\n0.981350 0.152832 0.310635 Al\n0.481350 0.347168 0.310635 Al\n0.981350 0.152832 0.189365 Al\n0.518650 0.652832 0.810635 Al\n0.018650 0.847168 0.689365 Al\n0.473199 0.312291 0.661673 Al\n0.973199 0.187709 0.838327 Al\n0.526801 0.687709 0.161673 Al\n0.026801 0.812291 0.338327 Al\n0.526801 0.687709 0.338327 Al\n0.026801 0.812291 0.161673 Al\n0.473199 0.312291 0.838327 Al\n0.973199 0.187709 0.661673 Al\n0.690183 0.306352 0.558719 Al\n0.190183 0.193648 0.941281 Al\n0.309817 0.693648 0.058719 Al\n0.809817 0.806352 0.441281 Al\n0.309817 0.693648 0.441281 Al\n0.809817 0.806352 0.058719 Al\n0.690183 0.306352 0.941281 Al\n0.190183 0.193648 0.558719 Al\n0.929563 0.456791 0.750000 Pb\n0.429563 0.043209 0.750000 Pb\n0.070437 0.543209 0.250000 Pb\n0.570437 0.956791 0.250000 Pb\n0.898134 0.196243 0.523388 O\n0.398134 0.303757 0.976612 O\n0.101866 0.803757 0.023388 O\n0.601866 0.696243 0.476612 O\n0.101866 0.803757 0.476612 O\n0.601866 0.696243 0.023388 O\n0.898134 0.196243 0.976612 O\n0.398134 0.303757 0.523388 O\n0.541381 0.602591 0.750000 O\n0.041381 0.897409 0.750000 O\n0.458619 0.397409 0.250000 O\n0.958619 0.102591 0.250000 O\n0.387293 0.499696 0.659070 O\n0.887293 0.000304 0.840930 O\n0.612707 0.500304 0.159070 O\n0.112707 0.999696 0.340930 O\n0.612707 0.500304 0.340930 O\n0.112707 0.999696 0.159070 O\n0.387293 0.499696 0.840930 O\n0.887293 0.000304 0.659070 O\n0.333044 0.809749 0.673362 O\n0.833044 0.690251 0.826638 O\n0.666956 0.190251 0.173362 O\n0.166956 0.309749 0.326638 O\n0.666956 0.190251 0.326638 O\n0.166956 0.309749 0.173362 O\n0.333044 0.809749 0.826638 O\n0.833044 0.690251 0.673362 O\n0.530061 0.217091 0.606887 O\n0.030061 0.282909 0.893113 O\n0.469939 0.782909 0.106887 O\n0.969939 0.717091 0.393113 O\n0.469939 0.782909 0.393113 O\n0.969939 0.717091 0.106887 O\n0.530061 0.217091 0.893113 O\n0.030061 0.282909 0.606887 O\n0.755407 0.496347 0.558357 O\n0.255407 0.003653 0.941643 O\n0.244593 0.503653 0.058357 O\n0.744593 0.996347 0.441643 O\n0.244593 0.503653 0.441643 O\n0.744593 0.996347 0.058357 O\n0.755407 0.496347 0.941643 O\n0.255407 0.003653 0.558357 O\n0.257213 0.201143 0.693384 O\n0.757213 0.298857 0.806616 O\n0.742787 0.798857 0.193384 O\n0.242787 0.701143 0.306616 O\n0.742787 0.798857 0.306616 O\n0.242787 0.701143 0.193384 O\n0.257213 0.201143 0.806616 O\n0.757213 0.298857 0.693384 O\n0.834371 0.795925 0.563698 O\n0.334371 0.704075 0.936302 O\n0.165629 0.204075 0.063698 O\n0.665629 0.295925 0.436302 O\n0.165629 0.204075 0.436302 O\n0.665629 0.295925 0.063698 O\n0.834371 0.795925 0.936302 O\n0.334371 0.704075 0.563698 O\n",
"nsites": 104,
"nelements": 4,
"elements": [
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"Al",
"Pb",
"O"
],
"chemical_system": "Al-Ca-O-Pb",
"density": 3.586334498476384,
"density_atomic": 0.07555613733275882,
"volume": 1376.4599895038414,
"volume_molar": 7.970419045481014,
"formula_full": "Ca8 Al32 Pb4 O60",
"formula_reduced": "Ca2Al8PbO15",
"formula_anonymous": "AB2C8D15",
"energy": -792.53511323,
"energy_per_atom": -7.620529934903846,
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"updated_at": "2021-11-28T01:34:55.463000Z",
"spacegroup": 62
},
{
"id": "mp-17234",
"created_at": "2022-09-04T14:39:59.961928Z",
"structure_string": "K4 Ti4 P8 O28\n1.0\n10.442528 0.000000 0.000000\n0.000000 7.520289 0.000000\n0.000000 2.370117 7.950075\nK Ti P O\n4 4 8 28\ndirect\n0.175565 0.180635 0.440853 K\n0.675565 0.819365 0.059147 K\n0.824435 0.819365 0.559147 K\n0.324435 0.180635 0.940853 K\n0.101629 0.764082 0.259561 Ti\n0.601629 0.235918 0.240439 Ti\n0.898371 0.235918 0.740439 Ti\n0.398371 0.764082 0.759561 Ti\n0.402220 0.866643 0.326450 P\n0.902220 0.133357 0.173550 P\n0.597780 0.133357 0.673550 P\n0.097780 0.866643 0.826450 P\n0.361240 0.556274 0.189856 P\n0.861240 0.443726 0.310144 P\n0.638760 0.443726 0.810144 P\n0.138760 0.556274 0.689856 P\n0.408537 0.849742 0.513548 O\n0.908537 0.150258 0.986452 O\n0.591463 0.150258 0.486452 O\n0.091463 0.849742 0.013548 O\n0.267956 0.921753 0.253864 O\n0.767956 0.078247 0.246136 O\n0.732044 0.078247 0.746136 O\n0.232044 0.921753 0.753864 O\n0.004410 0.004254 0.275886 O\n0.504410 0.995746 0.224114 O\n0.995590 0.995746 0.724114 O\n0.495590 0.004254 0.775886 O\n0.435842 0.661377 0.309842 O\n0.935842 0.338623 0.190158 O\n0.564158 0.338623 0.690158 O\n0.064158 0.661377 0.809842 O\n0.280873 0.544278 0.738051 O\n0.780873 0.455722 0.761949 O\n0.719127 0.455722 0.261949 O\n0.219127 0.544278 0.238052 O\n0.579748 0.636609 0.771264 O\n0.079748 0.363391 0.728736 O\n0.420252 0.363391 0.228736 O\n0.920252 0.636609 0.271264 O\n0.388411 0.676376 0.009498 O\n0.888411 0.323624 0.490502 O\n0.611589 0.323624 0.990502 O\n0.111589 0.676376 0.509498 O\n",
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"elements": [
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"formula_full": "K4 Ti4 P8 O28",
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},
{
"id": "mp-695935",
"created_at": "2022-09-04T14:40:04.911877Z",
"structure_string": "Na6 Zn1 H4 S4 O18\n1.0\n5.981876 -0.004444 1.353845\n1.333824 6.366505 2.344516\n0.011456 -0.011862 10.260141\nNa Zn H S O\n6 1 4 4 18\ndirect\n0.440113 0.292057 0.893232 Na\n0.559887 0.707943 0.106768 Na\n0.958249 0.784211 0.668142 Na\n0.041751 0.215789 0.331858 Na\n0.391304 0.261617 0.536551 Na\n0.608696 0.738383 0.463449 Na\n0.000000 0.000000 0.000000 Zn\n0.991056 0.367881 0.865535 H\n0.008944 0.632119 0.134465 H\n0.912533 0.356121 0.031113 H\n0.087467 0.643879 0.968887 H\n0.875486 0.266589 0.674708 S\n0.124514 0.733411 0.325292 S\n0.445828 0.794655 0.800828 S\n0.554172 0.205345 0.199172 S\n0.823291 0.116961 0.818305 O\n0.176709 0.883039 0.181695 O\n0.012414 0.144931 0.578699 O\n0.987586 0.855069 0.421301 O\n0.012745 0.410583 0.684141 O\n0.987255 0.589417 0.315859 O\n0.653289 0.386266 0.626644 O\n0.346711 0.613734 0.373356 O\n0.635122 0.647792 0.873571 O\n0.364878 0.352208 0.126429 O\n0.536296 0.901180 0.653977 O\n0.463704 0.098820 0.346023 O\n0.334154 0.958167 0.876046 O\n0.665846 0.041833 0.123954 O\n0.270270 0.676916 0.802921 O\n0.729730 0.323084 0.197079 O\n0.033730 0.302737 0.961742 O\n0.966270 0.697263 0.038258 O\n",
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},
{
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"created_at": "2022-09-04T14:40:11.479384Z",
"structure_string": "Ba8 Si8 S48 O168\n1.0\n0.000000 -13.774874 0.000000\n-15.574684 0.000000 0.000000\n0.000000 0.000000 -16.756349\nBa Si S O\n8 8 48 168\ndirect\n0.760010 0.701241 0.992520 Ba\n0.739990 0.201241 0.007480 Ba\n0.260010 0.298759 0.507480 Ba\n0.239990 0.798759 0.492520 Ba\n0.239990 0.298759 0.007480 Ba\n0.260010 0.798759 0.992520 Ba\n0.739990 0.701241 0.492520 Ba\n0.760010 0.201241 0.507480 Ba\n0.873673 0.895441 0.748567 Si\n0.626327 0.395441 0.251433 Si\n0.373673 0.104559 0.751433 Si\n0.126327 0.604559 0.248567 Si\n0.126327 0.104559 0.251433 Si\n0.373673 0.604559 0.748567 Si\n0.626327 0.895441 0.248567 Si\n0.873673 0.395441 0.751433 Si\n0.976265 0.865155 0.906716 S\n0.523735 0.365155 0.093284 S\n0.476265 0.134845 0.593284 S\n0.023735 0.634845 0.406716 S\n0.023735 0.134845 0.093284 S\n0.476265 0.634845 0.906716 S\n0.523735 0.865155 0.406716 S\n0.976265 0.365155 0.593284 S\n0.742359 0.738842 0.753178 S\n0.757641 0.238842 0.246822 S\n0.242359 0.261158 0.746822 S\n0.257641 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{
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{
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"structure_string": "Rb6 Ge2 F14\n1.0\n8.244431 0.000000 0.000000\n0.000000 8.244431 0.000000\n0.000000 0.000000 6.013013\nRb Ge F\n6 2 14\ndirect\n0.695738 0.195738 0.500000 Rb\n0.304262 0.804262 0.500000 Rb\n0.195738 0.304262 0.500000 Rb\n0.804262 0.695738 0.500000 Rb\n0.000000 0.000000 0.000000 Rb\n0.500000 0.500000 0.000000 Rb\n0.500000 0.000000 0.000000 Ge\n0.000000 0.500000 0.000000 Ge\n0.109381 0.609381 0.219761 F\n0.890619 0.390619 0.780239 F\n0.890619 0.390619 0.219761 F\n0.609381 0.890619 0.219761 F\n0.609381 0.890619 0.780239 F\n0.109381 0.609381 0.780239 F\n0.390619 0.109381 0.780239 F\n0.390619 0.109381 0.219761 F\n0.657774 0.157774 0.000000 F\n0.342226 0.842226 0.000000 F\n0.157774 0.342226 0.000000 F\n0.842226 0.657774 0.000000 F\n0.000000 0.000000 0.500000 F\n0.500000 0.500000 0.500000 F\n",
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}