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"results": [
{
"id": "mp-1213657",
"created_at": "2022-09-04T14:45:19.969365Z",
"structure_string": "Fe8 Ag2 As2 Xe4 F12\n1.0\n7.295762 0.000000 0.000000\n0.000000 7.295762 0.000000\n-3.647881 -3.647881 11.997934\nFe Ag As Xe F\n8 2 2 4 12\ndirect\n0.276047 0.177623 0.178184 Fe\n0.902138 0.000562 0.178184 Fe\n0.999438 0.723953 0.821816 Fe\n0.776047 0.500562 0.178184 Fe\n0.822377 0.097862 0.821816 Fe\n0.402138 0.677623 0.178184 Fe\n0.499438 0.597862 0.821816 Fe\n0.322377 0.223953 0.821816 Fe\n0.000000 0.500000 0.000000 Ag\n0.500000 0.000000 0.000000 Ag\n0.000000 0.000000 0.000000 As\n0.500000 0.500000 0.000000 As\n0.475101 0.475101 0.500000 Xe\n0.024899 0.024899 0.500000 Xe\n0.975101 0.524899 0.500000 Xe\n0.524899 0.975101 0.500000 Xe\n0.258238 0.456654 0.195937 F\n0.937698 0.739283 0.195937 F\n0.260717 0.741762 0.804063 F\n0.758238 0.239283 0.195937 F\n0.543346 0.062302 0.804063 F\n0.437698 0.956654 0.195937 F\n0.760717 0.562302 0.804063 F\n0.043346 0.241762 0.804063 F\n0.143881 0.143881 0.287762 F\n0.856119 0.856119 0.712238 F\n0.643881 0.643881 0.287762 F\n0.356119 0.356119 0.712238 F\n",
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"formula_full": "Fe8 Ag2 As2 Xe4 F12",
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},
{
"id": "mp-1229321",
"created_at": "2022-09-04T14:45:19.988261Z",
"structure_string": "Cs12 Mg12 P36 O108\n1.0\n-0.020107 0.000000 -12.205859\n0.000000 -12.258575 0.000000\n-18.389860 0.000000 2.182228\nCs Mg P O\n12 12 36 108\ndirect\n0.004073 0.133025 0.419176 Cs\n0.504073 0.866975 0.419176 Cs\n0.896585 0.735792 0.501326 Cs\n0.396585 0.264208 0.501326 Cs\n0.198261 0.110509 0.082570 Cs\n0.698261 0.889491 0.082570 Cs\n0.159394 0.621066 0.907883 Cs\n0.659394 0.378934 0.907883 Cs\n0.319717 0.700071 0.188385 Cs\n0.819717 0.299929 0.188385 Cs\n0.272729 0.233381 0.807431 Cs\n0.772729 0.766619 0.807431 Cs\n0.091139 0.963045 0.625315 Mg\n0.591139 0.036955 0.625315 Mg\n0.648599 0.562773 0.369378 Mg\n0.148599 0.437227 0.369378 Mg\n0.000529 0.923753 0.960813 Mg\n0.500529 0.076247 0.960813 Mg\n0.067790 0.462588 0.704794 Mg\n0.567790 0.537412 0.704794 Mg\n0.184467 0.934973 0.299476 Mg\n0.684467 0.065027 0.299476 Mg\n0.493943 0.579248 0.032061 Mg\n0.993943 0.420752 0.032061 Mg\n0.063805 0.416477 0.532120 P\n0.563805 0.583523 0.532120 P\n0.646028 0.605852 0.191848 P\n0.146028 0.394148 0.191848 P\n0.711105 0.795822 0.288636 P\n0.211105 0.204178 0.288636 P\n0.307339 0.578659 0.722930 P\n0.807339 0.421341 0.722930 P\n0.462480 0.810388 0.943529 P\n0.962480 0.189612 0.943529 P\n0.112435 0.722564 0.702179 P\n0.612435 0.277436 0.702179 P\n0.911998 0.924961 0.274918 P\n0.411998 0.075039 0.274918 P\n0.697074 0.300783 0.386088 P\n0.197074 0.699217 0.386088 P\n0.259523 0.942209 0.925715 P\n0.759523 0.057791 0.925715 P\n0.893273 0.440461 0.406634 P\n0.393273 0.559539 0.406634 P\n0.851989 0.077487 0.608277 P\n0.351989 0.922513 0.608277 P\n0.973455 0.689430 0.050668 P\n0.473455 0.310570 0.050668 P\n0.697167 0.102364 0.474510 P\n0.197167 0.897636 0.474510 P\n0.045102 0.223801 0.627611 P\n0.545102 0.776199 0.627611 P\n0.467257 0.613881 0.854980 P\n0.967257 0.386119 0.854980 P\n0.092708 0.913705 0.798667 P\n0.592708 0.086295 0.798667 P\n0.767594 0.563519 0.064200 P\n0.267594 0.436481 0.064200 P\n0.028060 0.882802 0.143298 P\n0.528060 0.117198 0.143298 P\n0.235154 0.484689 0.738750 O\n0.735154 0.515311 0.738750 O\n0.016386 0.298015 0.554591 O\n0.516386 0.701985 0.554591 O\n0.335544 0.837010 0.912616 O\n0.835544 0.162990 0.912616 O\n0.844605 0.027393 0.275885 O\n0.344605 0.972607 0.275885 O\n0.924381 0.982879 0.593952 O\n0.424381 0.017121 0.593952 O\n0.147784 0.396782 0.480246 O\n0.647784 0.603218 0.480246 O\n0.330533 0.039388 0.948112 O\n0.830533 0.960612 0.948112 O\n0.642399 0.537789 0.257699 O\n0.142399 0.462211 0.257699 O\n0.022525 0.753495 0.123904 O\n0.522525 0.246505 0.123904 O\n0.001371 0.948742 0.075479 O\n0.501371 0.051258 0.075479 O\n0.557121 0.570885 0.814677 O\n0.057121 0.429115 0.814677 O\n0.952321 0.467823 0.487646 O\n0.452321 0.532177 0.487646 O\n0.033984 0.583434 0.051300 O\n0.533984 0.416566 0.051300 O\n0.531399 0.911672 0.947500 O\n0.031399 0.088328 0.947500 O\n0.021373 0.919854 0.320030 O\n0.521373 0.080146 0.320030 O\n0.977106 0.401847 0.358916 O\n0.477106 0.598153 0.358916 O\n0.442709 0.552776 0.921837 O\n0.942709 0.447224 0.921837 O\n0.729796 0.038817 0.410609 O\n0.229796 0.961183 0.410609 O\n0.923588 0.180976 0.641611 O\n0.423588 0.819024 0.641611 O\n0.819470 0.534728 0.384095 O\n0.319470 0.465272 0.384095 O\n0.142149 0.797824 0.774993 O\n0.642149 0.202176 0.774993 O\n0.113744 0.129239 0.608070 O\n0.613744 0.870761 0.608070 O\n0.234661 0.680829 0.689201 O\n0.734661 0.319171 0.689201 O\n0.842846 0.820029 0.297569 O\n0.342846 0.179971 0.297569 O\n0.758463 0.060535 0.652010 O\n0.258463 0.939465 0.652010 O\n0.608178 0.057229 0.514965 O\n0.108178 0.942771 0.514965 O\n0.656699 0.224039 0.448976 O\n0.156699 0.775961 0.448976 O\n0.830808 0.461920 0.050845 O\n0.330808 0.538080 0.050845 O\n0.400618 0.561098 0.679303 O\n0.900618 0.438902 0.679303 O\n0.008853 0.889966 0.850213 O\n0.508853 0.110034 0.850213 O\n0.202990 0.966285 0.844291 O\n0.702990 0.033715 0.844291 O\n0.044834 0.628743 0.724236 O\n0.544834 0.371257 0.724236 O\n0.743715 0.556658 0.148394 O\n0.243715 0.443342 0.148394 O\n0.543733 0.623550 0.139769 O\n0.043733 0.376450 0.139769 O\n0.463174 0.742932 0.011307 O\n0.963174 0.257068 0.011307 O\n0.924361 0.896941 0.190044 O\n0.424361 0.103059 0.190044 O\n0.092084 0.486590 0.597338 O\n0.592084 0.513410 0.597338 O\n0.499951 0.739488 0.877217 O\n-0.000049 0.260512 0.877217 O\n0.972817 0.761173 0.985024 O\n0.472817 0.238827 0.985024 O\n0.648262 0.900109 0.274110 O\n0.148262 0.099891 0.274110 O\n0.846458 0.670917 0.065865 O\n0.346458 0.329083 0.065865 O\n0.664895 0.591971 0.015380 O\n0.164895 0.408029 0.015380 O\n0.687093 0.727282 0.351590 O\n0.187093 0.272718 0.351590 O\n0.064555 0.985799 0.734393 O\n0.564555 0.014201 0.734393 O\n0.806806 0.129526 0.528262 O\n0.306806 0.870474 0.528262 O\n0.712045 0.232307 0.320181 O\n0.212045 0.767693 0.320181 O\n0.089708 0.295233 0.689662 O\n0.589708 0.704767 0.689662 O\n0.354159 0.631584 0.802834 O\n0.854159 0.368416 0.802834 O\n0.135834 0.900981 0.189329 O\n0.635834 0.099019 0.189329 O\n0.068295 0.792935 0.639349 O\n0.568295 0.207065 0.639349 O\n0.175437 0.905286 0.973771 O\n0.675437 0.094714 0.973771 O\n0.697176 0.726383 0.213311 O\n0.197176 0.273617 0.213311 O\n0.622403 0.397307 0.380143 O\n0.122403 0.602693 0.380143 O\n0.819627 0.334376 0.423598 O\n0.319627 0.665624 0.423598 O\n",
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"elements": [
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"O"
],
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"volume": 2752.147129421494,
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"formula_full": "Cs12 Mg12 P36 O108",
"formula_reduced": "CsMg(PO3)3",
"formula_anonymous": "ABC3D9",
"energy": -1231.23654059,
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"updated_at": "2021-11-28T01:36:57.148000Z",
"spacegroup": 7
},
{
"id": "mp-18822",
"created_at": "2022-09-04T14:45:20.006546Z",
"structure_string": "Mn8 P4 O16 F4\n1.0\n3.300702 6.812219 0.000000\n-3.300702 6.812219 0.000000\n0.000000 5.143488 8.856594\nMn P O F\n8 4 16 4\ndirect\n0.211159 0.676988 0.995035 Mn\n0.323012 0.788841 0.504965 Mn\n0.788841 0.323012 0.004965 Mn\n0.676988 0.211159 0.495035 Mn\n0.051234 0.260123 0.648882 Mn\n0.739877 0.948766 0.851118 Mn\n0.948766 0.739877 0.351118 Mn\n0.260123 0.051234 0.148882 Mn\n0.229755 0.418253 0.806245 P\n0.581747 0.770245 0.693755 P\n0.770245 0.581747 0.193755 P\n0.418253 0.229755 0.306245 P\n0.774596 0.612338 0.582876 O\n0.387662 0.225404 0.917124 O\n0.225404 0.387662 0.417124 O\n0.612338 0.774596 0.082876 O\n0.934430 0.644575 0.187775 O\n0.355425 0.065570 0.312225 O\n0.065570 0.355425 0.812225 O\n0.644575 0.934430 0.687775 O\n0.621493 0.548375 0.357598 O\n0.451625 0.378507 0.142402 O\n0.378507 0.451625 0.642402 O\n0.548375 0.621493 0.857598 O\n0.914037 0.350761 0.145165 O\n0.649239 0.085963 0.354835 O\n0.085963 0.649239 0.854835 O\n0.350761 0.914037 0.645165 O\n0.082608 0.889283 0.391982 F\n0.110717 0.917392 0.108018 F\n0.917392 0.110717 0.608018 F\n0.889283 0.082608 0.891982 F\n",
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"formula_full": "Mn8 P4 O16 F4",
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"spacegroup": 15
},
{
"id": "mp-1225689",
"created_at": "2022-09-04T14:45:20.008959Z",
"structure_string": "Dy2 Tm2 Mn8\n1.0\n-2.543932 -4.409986 0.000294\n-5.087863 0.000000 0.000000\n0.000000 0.000521 -8.355796\nDy Tm Mn\n2 2 8\ndirect\n0.333355 0.333322 0.563390 Dy\n0.666645 0.666678 0.436610 Dy\n0.666664 0.666668 0.062356 Tm\n0.333336 0.333332 0.937644 Tm\n0.000000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.831479 0.337220 0.752554 Mn\n0.337204 0.831398 0.752480 Mn\n0.831479 0.831301 0.752554 Mn\n0.168521 0.662780 0.247446 Mn\n0.662796 0.168602 0.247520 Mn\n0.168521 0.168699 0.247446 Mn\n",
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],
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"density": 9.763760827305012,
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"formula_full": "Dy2 Tm2 Mn8",
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{
"id": "mp-1220929",
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"structure_string": "Na1 Si34\n1.0\n0.000000 7.360522 7.360522\n7.360522 0.000000 7.360522\n7.360522 7.360522 0.000000\nNa Si\n1 34\ndirect\n0.750000 0.750000 0.750000 Na\n0.000000 0.000000 0.000000 Si\n0.250000 0.250000 0.250000 Si\n0.361100 0.754353 0.754353 Si\n0.754353 0.361100 0.130194 Si\n0.754353 0.130194 0.361100 Si\n0.130194 0.754353 0.754353 Si\n0.754353 0.754353 0.361100 Si\n0.361100 0.130194 0.754353 Si\n0.130194 0.361100 0.754353 Si\n0.754353 0.754353 0.130194 Si\n0.754353 0.361100 0.754353 Si\n0.130194 0.754353 0.361100 Si\n0.361100 0.754353 0.130194 Si\n0.754353 0.130194 0.754353 Si\n0.889127 0.495746 0.495746 Si\n0.495746 0.889127 0.119382 Si\n0.495746 0.119382 0.889127 Si\n0.119382 0.495746 0.495746 Si\n0.495746 0.495746 0.889127 Si\n0.889127 0.119382 0.495746 Si\n0.119382 0.889127 0.495746 Si\n0.495746 0.495746 0.119382 Si\n0.495746 0.889127 0.495746 Si\n0.119382 0.495746 0.889127 Si\n0.889127 0.495746 0.119382 Si\n0.495746 0.119382 0.495746 Si\n0.276845 0.907718 0.907718 Si\n0.907718 0.276845 0.907718 Si\n0.907718 0.907718 0.276845 Si\n0.907718 0.907718 0.907718 Si\n0.973496 0.342168 0.342168 Si\n0.342168 0.973496 0.342168 Si\n0.342168 0.342168 0.973496 Si\n0.342168 0.342168 0.342168 Si\n",
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"formula_full": "Na1 Si34",
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{
"id": "mp-1102838",
"created_at": "2022-09-04T14:45:20.051631Z",
"structure_string": "Eu4 Zn2 Ge6\n1.0\n0.000000 4.411332 7.405249\n4.262169 0.000000 7.405249\n4.262169 4.411332 0.000000\nEu Zn Ge\n4 2 6\ndirect\n0.244632 0.755368 0.244632 Eu\n0.755368 0.244632 0.755368 Eu\n0.250000 0.250000 0.250000 Eu\n0.750000 0.750000 0.750000 Eu\n0.333537 0.333537 0.666463 Zn\n0.666463 0.666463 0.333537 Zn\n0.168889 0.168889 0.831111 Ge\n0.831111 0.831111 0.168889 Ge\n0.830363 0.338293 0.169637 Ge\n0.661707 0.169637 0.338293 Ge\n0.338293 0.830363 0.661707 Ge\n0.169637 0.661707 0.830363 Ge\n",
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"formula_full": "Eu4 Zn2 Ge6",
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{
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"id": "mp-1224522",
"created_at": "2022-09-04T14:45:18.071280Z",
"structure_string": "La18 Mn10 S42\n1.0\n7.771981 -8.912067 0.000000\n7.771981 8.912067 0.000000\n-2.447411 0.000000 11.568872\nLa Mn S\n18 10 42\ndirect\n0.119681 0.885872 0.750661 La\n0.455843 0.218808 0.079602 La\n0.781881 0.550123 0.413190 La\n0.413190 0.781881 0.550123 La\n0.750661 0.119681 0.885872 La\n0.079602 0.455843 0.218808 La\n0.218808 0.079602 0.455843 La\n0.550123 0.413190 0.781881 La\n0.885872 0.750661 0.119681 La\n0.218163 0.451171 0.586990 La\n0.547656 0.783981 0.923567 La\n0.882254 0.114065 0.250197 La\n0.923567 0.547656 0.783981 La\n0.250197 0.882254 0.114065 La\n0.586990 0.218163 0.451171 La\n0.114065 0.250197 0.882254 La\n0.451171 0.586990 0.218163 La\n0.783981 0.923567 0.547656 La\n0.719510 0.387897 0.053144 Mn\n0.053144 0.719510 0.387897 Mn\n0.387897 0.053144 0.719510 Mn\n0.886869 0.220660 0.553097 Mn\n0.220660 0.553097 0.886869 Mn\n0.553097 0.886869 0.220660 Mn\n0.846466 0.846466 0.846466 Mn\n0.166451 0.166451 0.166451 Mn\n0.666365 0.666365 0.666365 Mn\n0.346369 0.346369 0.346369 Mn\n0.544775 0.393962 0.309844 S\n0.879475 0.736325 0.653971 S\n0.222115 0.075855 0.989039 S\n0.989039 0.222115 0.075855 S\n0.309844 0.544775 0.393962 S\n0.653971 0.879475 0.736325 S\n0.736325 0.653971 0.879475 S\n0.075855 0.989039 0.222115 S\n0.393962 0.309844 0.544775 S\n0.134035 0.277139 0.358738 S\n0.469245 0.615192 0.702218 S\n0.787996 0.938590 0.022155 S\n0.702218 0.469245 0.615192 S\n0.022155 0.787996 0.938590 S\n0.358738 0.134035 0.277139 S\n0.938590 0.022155 0.787996 S\n0.277139 0.358738 0.134035 S\n0.615192 0.702218 0.469245 S\n0.844891 0.515580 0.179252 S\n0.179252 0.844891 0.515580 S\n0.515580 0.179252 0.844891 S\n0.679081 0.015884 0.345272 S\n0.015884 0.345272 0.679081 S\n0.345272 0.679081 0.015884 S\n0.546941 0.449737 0.028108 S\n0.881419 0.781534 0.365421 S\n0.213261 0.112878 0.700781 S\n0.700781 0.213261 0.112878 S\n0.028108 0.546941 0.449737 S\n0.365421 0.881419 0.781534 S\n0.781534 0.365421 0.881419 S\n0.112878 0.700781 0.213261 S\n0.449737 0.028108 0.546941 S\n0.971424 0.071417 0.483596 S\n0.304190 0.401928 0.819594 S\n0.638193 0.735149 0.155340 S\n0.819594 0.304190 0.401928 S\n0.155340 0.638193 0.735149 S\n0.483596 0.971424 0.071417 S\n0.735149 0.155340 0.638193 S\n0.071417 0.483596 0.971424 S\n0.401928 0.819594 0.304190 S\n",
"nsites": 70,
"nelements": 3,
"elements": [
"La",
"Mn",
"S"
],
"chemical_system": "La-Mn-S",
"density": 4.5552895990826325,
"density_atomic": 0.04367841349044074,
"volume": 1602.6223117128527,
"volume_molar": 13.787453066073423,
"formula_full": "La18 Mn10 S42",
"formula_reduced": "La9Mn5S21",
"formula_anonymous": "A5B9C21",
"energy": -475.47806502,
"energy_per_atom": -6.7925437859999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -454.35206502,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.3681402,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:59.008000Z",
"spacegroup": 146
}
]
}