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{
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{
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{
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"structure_string": "Cs4 P8 H12 N4\n1.0\n6.956061 0.000000 0.000000\n0.000000 13.220202 0.000000\n-1.860998 0.000000 6.409055\nCs P H N\n4 8 12 4\ndirect\n0.765313 0.620620 0.311603 Cs\n0.234687 0.120620 0.188397 Cs\n0.234687 0.379380 0.688397 Cs\n0.765313 0.879380 0.811603 Cs\n0.206946 0.523748 0.143243 P\n0.793054 0.023748 0.356757 P\n0.793054 0.476252 0.856757 P\n0.206946 0.976252 0.643243 P\n0.999283 0.898733 0.388870 P\n0.000717 0.398733 0.111130 P\n0.000717 0.101267 0.611130 P\n0.999283 0.601267 0.888870 P\n0.321494 0.764248 0.141843 H\n0.678506 0.264248 0.358157 H\n0.678506 0.235752 0.858157 H\n0.321494 0.735752 0.641843 H\n0.353584 0.853983 0.985841 H\n0.646416 0.353983 0.514159 H\n0.646416 0.146017 0.014159 H\n0.353584 0.646017 0.485841 H\n0.484418 0.853323 0.231511 H\n0.515582 0.353323 0.268489 H\n0.515582 0.146677 0.768489 H\n0.484418 0.646677 0.731511 H\n0.429302 0.807122 0.105676 N\n0.570698 0.307122 0.394324 N\n0.570698 0.192878 0.894324 N\n0.429302 0.692878 0.605676 N\n",
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{
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{
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"structure_string": "Mn6 O4 F8\n1.0\n4.761966 0.000000 0.000000\n0.000000 5.801483 0.000000\n0.000000 0.498052 7.984906\nMn O F\n6 4 8\ndirect\n0.498181 0.571412 0.648351 Mn\n0.490080 0.228578 0.001084 Mn\n0.526341 0.904914 0.326067 Mn\n0.990080 0.771422 0.998916 Mn\n0.998181 0.428588 0.351649 Mn\n0.026341 0.095086 0.673933 Mn\n0.188482 0.043511 0.894495 O\n0.193340 0.386315 0.568944 O\n0.688482 0.956489 0.105505 O\n0.693340 0.613685 0.431056 O\n0.194269 0.714037 0.228537 F\n0.309566 0.885686 0.545893 F\n0.305100 0.545784 0.895659 F\n0.294642 0.213331 0.248738 F\n0.694269 0.285963 0.771463 F\n0.805100 0.454216 0.104341 F\n0.809566 0.114314 0.454107 F\n0.794642 0.786669 0.751262 F\n",
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{
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"structure_string": "Sr6 U2 Te8 O28\n1.0\n2.868627 10.510418 0.000000\n-2.868627 10.510418 0.000000\n0.000000 0.871370 13.214857\nSr U Te O\n6 2 8 28\ndirect\n0.293855 0.827522 0.941914 Sr\n0.827522 0.293855 0.441914 Sr\n0.172478 0.706145 0.558086 Sr\n0.721451 0.278549 0.750000 Sr\n0.706145 0.172478 0.058086 Sr\n0.278549 0.721451 0.250000 Sr\n0.000000 0.500000 0.500000 U\n0.500000 0.000000 0.000000 U\n0.538139 0.113152 0.663517 Te\n0.825613 0.375589 0.127337 Te\n0.461861 0.886848 0.336483 Te\n0.375589 0.825613 0.627337 Te\n0.624411 0.174387 0.372663 Te\n0.113152 0.538139 0.163517 Te\n0.174387 0.624411 0.872663 Te\n0.886848 0.461861 0.836483 Te\n0.925421 0.259958 0.865150 O\n0.723118 0.458212 0.264971 O\n0.352931 0.304253 0.059124 O\n0.074579 0.740042 0.134850 O\n0.465636 0.454058 0.413685 O\n0.695747 0.647069 0.440876 O\n0.936017 0.977213 0.384189 O\n0.171328 0.266084 0.904255 O\n0.063983 0.022787 0.615811 O\n0.534364 0.545942 0.586315 O\n0.541788 0.276882 0.235029 O\n0.961847 0.654032 0.396301 O\n0.458212 0.723118 0.764971 O\n0.345968 0.038153 0.103699 O\n0.654032 0.961847 0.896301 O\n0.259958 0.925421 0.365150 O\n0.977213 0.936017 0.884189 O\n0.647069 0.695747 0.940876 O\n0.740042 0.074579 0.634850 O\n0.545942 0.534364 0.086315 O\n0.454058 0.465636 0.913685 O\n0.304253 0.352931 0.559124 O\n0.828672 0.733916 0.095745 O\n0.733916 0.828672 0.595745 O\n0.022787 0.063983 0.115811 O\n0.266084 0.171328 0.404255 O\n0.276882 0.541788 0.735029 O\n0.038153 0.345968 0.603699 O\n",
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{
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{
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},
{
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"structure_string": "Na6 Li6 P12 H48 O60\n1.0\n14.333439 -5.292856 0.000000\n14.333439 5.292856 0.000000\n12.378966 0.000000 8.956730\nNa Li P H O\n6 6 12 48 60\ndirect\n0.367567 0.367567 0.367567 Na\n0.867567 0.867567 0.867567 Na\n0.632433 0.632433 0.632433 Na\n0.132433 0.132433 0.132433 Na\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 Na\n0.755635 0.744365 0.250000 Li\n0.250000 0.755635 0.744365 Li\n0.744365 0.250000 0.755635 Li\n0.750000 0.244365 0.255635 Li\n0.255635 0.750000 0.244365 Li\n0.244365 0.255635 0.750000 Li\n0.201553 0.716471 0.121690 P\n0.121690 0.201553 0.716471 P\n0.716471 0.121690 0.201553 P\n0.621690 0.216471 0.701553 P\n0.701553 0.621690 0.216471 P\n0.216471 0.701553 0.621690 P\n0.798447 0.283529 0.878310 P\n0.878310 0.798447 0.283529 P\n0.283529 0.878310 0.798447 P\n0.378310 0.783529 0.298447 P\n0.298447 0.378310 0.783529 P\n0.783529 0.298447 0.378310 P\n0.035430 0.745617 0.000763 H\n0.000763 0.035430 0.745617 H\n0.745617 0.000763 0.035430 H\n0.500763 0.245617 0.535430 H\n0.535430 0.500763 0.245617 H\n0.245617 0.535430 0.500763 H\n0.964570 0.254383 0.999237 H\n0.999237 0.964570 0.254383 H\n0.254383 0.999237 0.964570 H\n0.499237 0.754383 0.464570 H\n0.464570 0.499237 0.754383 H\n0.754383 0.464570 0.499237 H\n0.908594 0.385609 0.010096 H\n0.010096 0.908594 0.385609 H\n0.385609 0.010096 0.908594 H\n0.510096 0.885609 0.408594 H\n0.408594 0.510096 0.885609 H\n0.885609 0.408594 0.510096 H\n0.091406 0.614391 0.989904 H\n0.989904 0.091406 0.614391 H\n0.614391 0.989904 0.091406 H\n0.489904 0.114391 0.591406 H\n0.591406 0.489904 0.114391 H\n0.114391 0.591406 0.489904 H\n0.557840 0.883408 0.654601 H\n0.654601 0.557840 0.883408 H\n0.883408 0.654601 0.557840 H\n0.154601 0.383408 0.057840 H\n0.057840 0.154601 0.383408 H\n0.383408 0.057840 0.154601 H\n0.442160 0.116592 0.345399 H\n0.345399 0.442160 0.116592 H\n0.116592 0.345399 0.442160 H\n0.845399 0.616592 0.942160 H\n0.942160 0.845399 0.616592 H\n0.616592 0.942160 0.845399 H\n0.005377 0.449713 0.177180 H\n0.177180 0.005377 0.449713 H\n0.449713 0.177180 0.005377 H\n0.677180 0.949713 0.505377 H\n0.505377 0.677180 0.949713 H\n0.949713 0.505377 0.677180 H\n0.994623 0.550287 0.822820 H\n0.822820 0.994623 0.550287 H\n0.550287 0.822820 0.994623 H\n0.322820 0.050287 0.494623 H\n0.494623 0.322820 0.050287 H\n0.050287 0.494623 0.322820 H\n0.721995 0.223855 0.917895 O\n0.917895 0.721995 0.223855 O\n0.223855 0.917895 0.721995 O\n0.417895 0.723855 0.221995 O\n0.221995 0.417895 0.723855 O\n0.723855 0.221995 0.417895 O\n0.278005 0.776145 0.082105 O\n0.082105 0.278005 0.776145 O\n0.776145 0.082105 0.278005 O\n0.582105 0.276145 0.778005 O\n0.778005 0.582105 0.276145 O\n0.276145 0.778005 0.582105 O\n0.701439 0.474544 0.282097 O\n0.282097 0.701439 0.474544 O\n0.474544 0.282097 0.701439 O\n0.782097 0.974544 0.201439 O\n0.201439 0.782097 0.974544 O\n0.974544 0.201439 0.782097 O\n0.298561 0.525456 0.717903 O\n0.717903 0.298561 0.525456 O\n0.525456 0.717903 0.298561 O\n0.217903 0.025456 0.798561 O\n0.798561 0.217903 0.025456 O\n0.025456 0.798561 0.217903 O\n0.201537 0.252493 0.550822 O\n0.550822 0.201537 0.252493 O\n0.252493 0.550822 0.201537 O\n0.050822 0.752493 0.701537 O\n0.701537 0.050822 0.752493 O\n0.752493 0.701537 0.050822 O\n0.798463 0.747507 0.449178 O\n0.449178 0.798463 0.747507 O\n0.747507 0.449178 0.798463 O\n0.949178 0.247507 0.298463 O\n0.298463 0.949178 0.247507 O\n0.247507 0.298463 0.949178 O\n0.068328 0.929633 0.278151 O\n0.278151 0.068328 0.929633 O\n0.929633 0.278151 0.068328 O\n0.778151 0.429633 0.568328 O\n0.568328 0.778151 0.429633 O\n0.429633 0.568328 0.778151 O\n0.931672 0.070367 0.721849 O\n0.721849 0.931672 0.070367 O\n0.070367 0.721849 0.931672 O\n0.221849 0.570367 0.431672 O\n0.431672 0.221849 0.570367 O\n0.570367 0.431672 0.221849 O\n0.889984 0.889753 0.566893 O\n0.566893 0.889984 0.889753 O\n0.889753 0.566893 0.889984 O\n0.066893 0.389753 0.389984 O\n0.389984 0.066893 0.389753 O\n0.389753 0.389984 0.066893 O\n0.110016 0.110247 0.433107 O\n0.433107 0.110016 0.110247 O\n0.110247 0.433107 0.110016 O\n0.933107 0.610247 0.610016 O\n0.610016 0.933107 0.610247 O\n0.610247 0.610016 0.933107 O\n",
"nsites": 132,
"nelements": 5,
"elements": [
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"Li",
"P",
"H",
"O"
],
"chemical_system": "H-Li-Na-O-P",
"density": 1.9056647825138733,
"density_atomic": 0.09713013041881198,
"volume": 1359.0015727440482,
"volume_molar": 6.200074821307604,
"formula_full": "Na6 Li6 P12 H48 O60",
"formula_reduced": "NaLiP2(H4O5)2",
"formula_anonymous": "ABC2D8E10",
"energy": -794.9208757800001,
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"energy_uncorrected": -753.70087578,
"band_gap": 5.129099999999999,
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"updated_at": "2021-11-28T01:35:29.741000Z",
"spacegroup": 167
},
{
"id": "mp-1195995",
"created_at": "2022-09-04T14:41:56.498614Z",
"structure_string": "Co4 H48 C8 Br16 N8\n1.0\n8.204433 0.000000 0.000000\n0.000000 13.409305 0.000000\n-1.286944 0.000000 11.527408\nCo H C Br N\n4 48 8 16 8\ndirect\n0.732415 0.937755 0.271565 Co\n0.267585 0.437755 0.228435 Co\n0.267585 0.062245 0.728435 Co\n0.732415 0.562245 0.771565 Co\n0.279576 0.723718 0.039101 H\n0.720424 0.223718 0.460899 H\n0.720424 0.276282 0.960899 H\n0.279576 0.776282 0.539101 H\n0.284313 0.800476 0.923671 H\n0.715687 0.300476 0.576329 H\n0.715687 0.199524 0.076329 H\n0.284313 0.699524 0.423671 H\n0.418258 0.816146 0.042184 H\n0.581742 0.316146 0.457816 H\n0.581742 0.183854 0.957816 H\n0.418258 0.683854 0.542184 H\n0.800978 0.837154 0.583375 H\n0.199022 0.337154 0.916625 H\n0.199022 0.162846 0.416625 H\n0.800978 0.662846 0.083375 H\n0.674364 0.933781 0.582706 H\n0.325636 0.433781 0.917294 H\n0.325636 0.066219 0.417294 H\n0.674364 0.566219 0.082706 H\n0.874651 0.951389 0.619557 H\n0.125349 0.451389 0.880443 H\n0.125349 0.048611 0.380443 H\n0.874651 0.548611 0.119557 H\n0.806000 0.358771 0.343364 H\n0.194000 0.858771 0.156636 H\n0.194000 0.641229 0.656636 H\n0.806000 0.141229 0.843364 H\n0.797782 0.440278 0.466384 H\n0.202218 0.940278 0.033616 H\n0.202218 0.559722 0.533616 H\n0.797782 0.059722 0.966384 H\n0.946470 0.341936 0.471245 H\n0.053530 0.841936 0.028755 H\n0.053530 0.658064 0.528755 H\n0.946470 0.158064 0.971245 H\n0.861705 0.838606 0.789105 H\n0.138295 0.338606 0.710895 H\n0.138295 0.161394 0.210895 H\n0.861705 0.661394 0.289105 H\n0.748897 0.953149 0.794726 H\n0.251103 0.453149 0.705274 H\n0.251103 0.046851 0.205274 H\n0.748897 0.546851 0.294726 H\n0.643079 0.839861 0.754171 H\n0.356921 0.339861 0.745829 H\n0.356921 0.160139 0.245829 H\n0.643079 0.660139 0.254171 H\n0.821834 0.364362 0.438078 C\n0.178166 0.864362 0.061922 C\n0.178166 0.635638 0.561922 C\n0.821834 0.135638 0.938078 C\n0.756620 0.881841 0.750375 C\n0.243380 0.381841 0.749625 C\n0.243380 0.118159 0.249625 C\n0.756620 0.618159 0.250375 C\n0.985758 0.880258 0.374080 Br\n0.014242 0.380258 0.125920 Br\n0.014242 0.119742 0.625920 Br\n0.985758 0.619742 0.874080 Br\n0.692463 0.865437 0.079693 Br\n0.307537 0.365437 0.420307 Br\n0.307537 0.134563 0.920307 Br\n0.692463 0.634563 0.579693 Br\n0.755231 0.117294 0.266663 Br\n0.244769 0.617294 0.233337 Br\n0.244769 0.882706 0.733337 Br\n0.755231 0.382706 0.766663 Br\n0.504035 0.892042 0.372295 Br\n0.495965 0.392042 0.127705 Br\n0.495965 0.107958 0.627705 Br\n0.504035 0.607958 0.872295 Br\n0.296993 0.796343 0.013907 N\n0.703007 0.296343 0.486093 N\n0.703007 0.203657 0.986093 N\n0.296993 0.703657 0.513907 N\n0.778411 0.902026 0.626712 N\n0.221589 0.402026 0.873288 N\n0.221589 0.097974 0.373288 N\n0.778411 0.597974 0.126712 N\n",
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"elements": [
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],
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"density": 2.3185249412235853,
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"volume": 1268.1963726881074,
"volume_molar": 9.091972699582383,
"formula_full": "Co4 H48 C8 Br16 N8",
"formula_reduced": "CoH12C2(Br2N)2",
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"energy": -401.88224915,
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"updated_at": "2021-11-28T01:35:34.329000Z",
"spacegroup": 14
}
]
}