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{
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"results": [
{
"id": "mp-1200008",
"created_at": "2022-09-04T14:41:22.277572Z",
"structure_string": "Pu4 P8 H16 C4 O28\n1.0\n8.411993 0.078301 2.739648\n0.338374 8.389971 2.856824\n0.037663 0.016074 9.753011\nPu P H C O\n4 8 16 4 28\ndirect\n0.687049 0.947173 0.219985 Pu\n0.312951 0.052827 0.780015 Pu\n0.172791 0.424261 0.221844 Pu\n0.827209 0.575739 0.778156 Pu\n0.519542 0.270915 0.383953 P\n0.480458 0.729085 0.616047 P\n0.275108 0.022298 0.184657 P\n0.724892 0.977702 0.815343 P\n0.980968 0.230445 0.629390 P\n0.019032 0.769555 0.370610 P\n0.228707 0.461910 0.829899 P\n0.771293 0.538090 0.170101 P\n0.718173 0.219347 0.621293 H\n0.281827 0.780653 0.378707 H\n0.845527 0.072777 0.548857 H\n0.154473 0.927223 0.451143 H\n0.696900 0.415129 0.432662 H\n0.303100 0.584871 0.567338 H\n0.540334 0.538470 0.372481 H\n0.459666 0.461530 0.627519 H\n0.931147 0.192322 0.956178 H\n0.068853 0.807678 0.043822 H\n0.368548 0.745096 0.081110 H\n0.631452 0.254904 0.918890 H\n0.501935 0.602928 0.081408 H\n0.498065 0.397072 0.918592 H\n0.962648 0.187691 0.109268 H\n0.037352 0.812309 0.890732 H\n0.813365 0.127968 0.640727 C\n0.186635 0.872032 0.359273 C\n0.629813 0.443809 0.349039 C\n0.370187 0.556191 0.650961 C\n0.078105 0.663705 0.264765 O\n0.921895 0.336295 0.735235 O\n0.386545 0.324820 0.305863 O\n0.613455 0.675180 0.694137 O\n0.448270 0.028888 0.186548 O\n0.551730 0.971112 0.813452 O\n0.936391 0.453666 0.171096 O\n0.063609 0.546334 0.828904 O\n0.730072 0.026916 0.950055 O\n0.269928 0.973084 0.049945 O\n0.039018 0.329205 0.461503 O\n0.960982 0.670795 0.538497 O\n0.890893 0.894134 0.322682 O\n0.109107 0.105866 0.677318 O\n0.179173 0.181204 0.194174 O\n0.820827 0.818796 0.805826 O\n0.767533 0.714027 0.167252 O\n0.232467 0.285973 0.832748 O\n0.893808 0.151165 0.066320 O\n0.106192 0.848835 0.933680 O\n0.283204 0.475248 0.961438 O\n0.716796 0.524752 0.038562 O\n0.549211 0.787009 0.441588 O\n0.450789 0.212991 0.558412 O\n0.391109 0.632146 0.130665 O\n0.608891 0.367854 0.869335 O\n0.636073 0.143877 0.326663 O\n0.363927 0.856123 0.673337 O\n",
"nsites": 60,
"nelements": 5,
"elements": [
"Pu",
"P",
"H",
"C",
"O"
],
"chemical_system": "C-H-O-P-Pu",
"density": 4.196872529147896,
"density_atomic": 0.08735593905204984,
"volume": 686.8451149526287,
"volume_molar": 6.893796604271851,
"formula_full": "Pu4 P8 H16 C4 O28",
"formula_reduced": "PuP2H4CO7",
"formula_anonymous": "ABC2D4E7",
"energy": -451.04870031,
"energy_per_atom": -7.5174783385,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -431.81270031,
"band_gap": 0.1747999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0004224,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:19.981000Z",
"spacegroup": 2
},
{
"id": "mp-1071028",
"created_at": "2022-09-04T14:41:22.309849Z",
"structure_string": "La2 As2 Ir2\n1.0\n-2.120577 2.120577 7.487506\n2.120577 -2.120577 7.487506\n2.120577 2.120577 -7.487506\nLa As Ir\n2 2 2\ndirect\n0.749730 0.249730 0.500000 La\n0.999730 0.999730 0.000000 La\n0.326957 0.826957 0.500000 As\n0.576957 0.576957 0.000000 As\n0.161313 0.661313 0.500000 Ir\n0.411313 0.411313 0.000000 Ir\n",
"nsites": 6,
"nelements": 3,
"elements": [
"La",
"As",
"Ir"
],
"chemical_system": "As-Ir-La",
"density": 10.012603013316001,
"density_atomic": 0.04454982293500303,
"volume": 134.68066997154705,
"volume_molar": 13.51776587032936,
"formula_full": "La2 As2 Ir2",
"formula_reduced": "LaAsIr",
"formula_anonymous": "ABC",
"energy": -43.11719081,
"energy_per_atom": -7.186198468333333,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -43.11719081,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010729,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:26.677000Z",
"spacegroup": 109
},
{
"id": "mp-19942",
"created_at": "2022-09-04T14:41:19.114453Z",
"structure_string": "Ba2 Gd2 Au2 Se6\n1.0\n2.140152 -7.181523 0.000000\n2.140152 7.181523 0.000000\n0.000000 0.000000 10.845068\nBa Gd Au Se\n2 2 2 6\ndirect\n0.752175 0.247825 0.250000 Ba\n0.247825 0.752175 0.750000 Ba\n0.000000 0.000000 0.500000 Gd\n0.000000 0.000000 0.000000 Gd\n0.535258 0.464742 0.750000 Au\n0.464742 0.535258 0.250000 Au\n0.078945 0.921055 0.250000 Se\n0.921055 0.078945 0.750000 Se\n0.637930 0.362070 0.550903 Se\n0.637930 0.362070 0.949097 Se\n0.362070 0.637930 0.050903 Se\n0.362070 0.637930 0.449097 Se\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Ba",
"Gd",
"Au",
"Se"
],
"chemical_system": "Au-Ba-Gd-Se",
"density": 7.256707739545914,
"density_atomic": 0.035996294466547396,
"volume": 333.3676473602586,
"volume_molar": 16.72989081027933,
"formula_full": "Ba2 Gd2 Au2 Se6",
"formula_reduced": "BaGdAuSe3",
"formula_anonymous": "ABCD3",
"energy": -80.53361149999999,
"energy_per_atom": -6.711134291666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -77.7016115,
"band_gap": 0.8572000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.9999997,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:17.154000Z",
"spacegroup": 63
},
{
"id": "mp-1198469",
"created_at": "2022-09-04T14:41:22.711126Z",
"structure_string": "La4 H160 C52 N36 O76\n1.0\n-10.149732 0.000000 0.631440\n0.058239 0.000000 -18.481945\n0.000000 -19.821003 0.000000\nLa H C N O\n4 160 52 36 76\ndirect\n0.768890 0.224906 0.911559 La\n0.231110 0.275094 0.411559 La\n0.231110 0.775094 0.088441 La\n0.768890 0.724906 0.588441 La\n0.952553 0.059101 0.696602 H\n0.047447 0.440899 0.196602 H\n0.047447 0.940899 0.303398 H\n0.952553 0.559101 0.803398 H\n0.915498 0.976260 0.649662 H\n0.084502 0.523740 0.149662 H\n0.084502 0.023740 0.350338 H\n0.915498 0.476260 0.850338 H\n0.961207 0.058364 0.605625 H\n0.038793 0.441636 0.105625 H\n0.038793 0.941636 0.394375 H\n0.961207 0.558364 0.894375 H\n0.765331 0.035451 0.540293 H\n0.234669 0.464549 0.040293 H\n0.234669 0.964549 0.459707 H\n0.765331 0.535451 0.959707 H\n0.712490 0.957324 0.589775 H\n0.287510 0.542676 0.089775 H\n0.287510 0.042676 0.410225 H\n0.712490 0.457324 0.910225 H\n0.606316 0.031101 0.580424 H\n0.393684 0.468899 0.080424 H\n0.393684 0.968899 0.419576 H\n0.606316 0.531101 0.919576 H\n0.813835 0.152276 0.597357 H\n0.186165 0.347724 0.097357 H\n0.186165 0.847724 0.402643 H\n0.813835 0.652276 0.902643 H\n0.654284 0.142652 0.636242 H\n0.345716 0.357348 0.136242 H\n0.345716 0.857348 0.363758 H\n0.654284 0.642652 0.863758 H\n0.798456 0.156933 0.688010 H\n0.201544 0.343067 0.188010 H\n0.201544 0.843067 0.311990 H\n0.798456 0.656933 0.811990 H\n0.591162 0.031532 0.699750 H\n0.408838 0.468468 0.199750 H\n0.408838 0.968468 0.300250 H\n0.591162 0.531532 0.800250 H\n0.712369 0.966636 0.713690 H\n0.287631 0.533364 0.213690 H\n0.287631 0.033364 0.286310 H\n0.712369 0.466636 0.786310 H\n0.733160 0.055713 0.750696 H\n0.266840 0.444287 0.250696 H\n0.266840 0.944287 0.249304 H\n0.733160 0.555713 0.749304 H\n0.140104 0.081536 0.951255 H\n0.859896 0.418464 0.451255 H\n0.859896 0.918464 0.048745 H\n0.140104 0.581536 0.548745 H\n0.301064 0.123581 0.934856 H\n0.698936 0.376419 0.434856 H\n0.698936 0.876419 0.065144 H\n0.301064 0.623581 0.565144 H\n0.282833 0.029887 0.958989 H\n0.717167 0.470113 0.458989 H\n0.717167 0.970113 0.041011 H\n0.282833 0.529887 0.541011 H\n0.067470 0.058946 0.065047 H\n0.932530 0.441054 0.565047 H\n0.932530 0.941054 0.934953 H\n0.067470 0.558946 0.434953 H\n0.199443 0.998695 0.072060 H\n0.800557 0.501305 0.572060 H\n0.800557 0.001305 0.927940 H\n0.199443 0.498695 0.427940 H\n0.184019 0.069759 0.132876 H\n0.815981 0.430241 0.632876 H\n0.815981 0.930242 0.867124 H\n0.184019 0.569758 0.367124 H\n0.215269 0.193223 0.100074 H\n0.784731 0.306777 0.600074 H\n0.784731 0.806777 0.899926 H\n0.215269 0.693223 0.399926 H\n0.283145 0.217614 0.018761 H\n0.716855 0.282386 0.518761 H\n0.716855 0.782386 0.981239 H\n0.283145 0.717614 0.481239 H\n0.114230 0.182908 0.025607 H\n0.885770 0.317092 0.525607 H\n0.885770 0.817092 0.974393 H\n0.114230 0.682908 0.474393 H\n0.424654 0.046057 0.054915 H\n0.575346 0.453943 0.554915 H\n0.575346 0.953943 0.945085 H\n0.424654 0.546057 0.445085 H\n0.458684 0.138524 0.028083 H\n0.541316 0.361476 0.528083 H\n0.541316 0.861476 0.971917 H\n0.458684 0.638524 0.471917 H\n0.403262 0.118855 0.112771 H\n0.596738 0.381146 0.612771 H\n0.596738 0.881146 0.887229 H\n0.403262 0.618854 0.387229 H\n0.662810 0.079709 0.197242 H\n0.337190 0.420291 0.697242 H\n0.337190 0.920291 0.802758 H\n0.662810 0.579709 0.302758 H\n0.654187 0.033856 0.277226 H\n0.345813 0.466144 0.777226 H\n0.345813 0.966144 0.722774 H\n0.654187 0.533856 0.222774 H\n0.537492 0.099665 0.257259 H\n0.462508 0.400335 0.757259 H\n0.462508 0.900335 0.742741 H\n0.537492 0.599665 0.242741 H\n0.597327 0.160316 0.360776 H\n0.402673 0.339684 0.860776 H\n0.402673 0.839684 0.639224 H\n0.597327 0.660316 0.139224 H\n0.725093 0.100296 0.379859 H\n0.274907 0.399704 0.879859 H\n0.274907 0.899704 0.620141 H\n0.725093 0.600296 0.120141 H\n0.763480 0.196470 0.373977 H\n0.236520 0.303530 0.873977 H\n0.236520 0.803530 0.626023 H\n0.763480 0.696470 0.126023 H\n0.932596 0.169002 0.295889 H\n0.067404 0.330998 0.795889 H\n0.067404 0.830998 0.704111 H\n0.932596 0.669002 0.204111 H\n0.884240 0.074143 0.293000 H\n0.115760 0.425857 0.793000 H\n0.115760 0.925857 0.707000 H\n0.884240 0.574143 0.207000 H\n0.889545 0.126260 0.216345 H\n0.110455 0.373740 0.716345 H\n0.110455 0.873740 0.783655 H\n0.889545 0.626260 0.283655 H\n0.716128 0.205974 0.192026 H\n0.283872 0.294026 0.692026 H\n0.283872 0.794026 0.807974 H\n0.716128 0.705974 0.307974 H\n0.605960 0.228542 0.258947 H\n0.394040 0.271458 0.758947 H\n0.394040 0.771458 0.741053 H\n0.605960 0.728542 0.241053 H\n0.778407 0.255277 0.265148 H\n0.221593 0.244723 0.765148 H\n0.221593 0.744723 0.734852 H\n0.778407 0.755277 0.234852 H\n0.620703 0.332467 0.148809 H\n0.379297 0.167533 0.648809 H\n0.379297 0.667533 0.851191 H\n0.620703 0.832467 0.351191 H\n0.790420 0.361826 0.138255 H\n0.209580 0.138174 0.638255 H\n0.209580 0.638174 0.861745 H\n0.790420 0.861826 0.361745 H\n0.697402 0.396904 0.206116 H\n0.302598 0.103096 0.706116 H\n0.302598 0.603096 0.793884 H\n0.697402 0.896904 0.293884 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"structure_string": "Cs16 Te16 O40\n1.0\n11.167879 0.000000 0.000000\n0.000000 12.270626 0.000000\n0.000000 0.000000 12.307533\nCs Te O\n16 16 40\ndirect\n0.250571 0.247757 0.752662 Cs\n0.787723 0.004114 0.002789 Cs\n0.250571 0.747757 0.747338 Cs\n0.712277 0.004114 0.502789 Cs\n0.749429 0.252243 0.252662 Cs\n0.249429 0.747757 0.247338 Cs\n0.249429 0.247757 0.252662 Cs\n0.287723 0.995886 0.497211 Cs\n0.750571 0.752243 0.747338 Cs\n0.712277 0.504114 0.997211 Cs\n0.212277 0.495886 0.502789 Cs\n0.787723 0.504114 0.497211 Cs\n0.750571 0.252243 0.752662 Cs\n0.212277 0.995886 0.997211 Cs\n0.749429 0.752243 0.247338 Cs\n0.287723 0.495886 0.002789 Cs\n0.503702 0.989030 0.761370 Te\n0.005565 0.737666 0.986157 Te\n0.494435 0.737666 0.486157 Te\n0.003702 0.010970 0.738630 Te\n0.496298 0.510970 0.261370 Te\n0.503702 0.489030 0.738630 Te\n0.005565 0.237666 0.513843 Te\n0.994435 0.762334 0.486157 Te\n0.996298 0.489030 0.238630 Te\n0.505565 0.262334 0.513843 Te\n0.994435 0.262334 0.013843 Te\n0.494435 0.237666 0.013843 Te\n0.505565 0.762334 0.986157 Te\n0.496298 0.010970 0.238630 Te\n0.003702 0.510970 0.761370 Te\n0.996298 0.989030 0.261370 Te\n0.668711 0.005493 0.773298 O\n0.467789 0.891953 0.890981 O\n0.008158 0.384632 0.348943 O\n0.991842 0.615368 0.651057 O\n0.331289 0.494507 0.273298 O\n0.171246 0.727397 0.996897 O\n0.491842 0.384632 0.848943 O\n0.831289 0.005493 0.273298 O\n0.985826 0.848718 0.883137 O\n0.328754 0.727397 0.496897 O\n0.828754 0.272603 0.003103 O\n0.032211 0.391953 0.109019 O\n0.967789 0.108047 0.609019 O\n0.485826 0.151282 0.616863 O\n0.831289 0.505493 0.226702 O\n0.485826 0.651282 0.883137 O\n0.668711 0.505493 0.726702 O\n0.828754 0.772603 0.496897 O\n0.168711 0.494507 0.773298 O\n0.014174 0.151282 0.116863 O\n0.514174 0.348718 0.116863 O\n0.671246 0.272603 0.503103 O\n0.985826 0.348718 0.616863 O\n0.508158 0.115368 0.348943 O\n0.532211 0.108047 0.109019 O\n0.991842 0.115368 0.848943 O\n0.008158 0.884632 0.151057 O\n0.168711 0.994507 0.726702 O\n0.014174 0.651282 0.383137 O\n0.491842 0.884632 0.651057 O\n0.514174 0.848718 0.383137 O\n0.331289 0.994507 0.226702 O\n0.532211 0.608047 0.390981 O\n0.508158 0.615368 0.151057 O\n0.171246 0.227397 0.503103 O\n0.328754 0.227397 0.003103 O\n0.671246 0.772603 0.996897 O\n0.967789 0.608047 0.890981 O\n0.032211 0.891953 0.390981 O\n0.467789 0.391953 0.609019 O\n",
"nsites": 72,
"nelements": 3,
"elements": [
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"Te",
"O"
],
"chemical_system": "Cs-O-Te",
"density": 4.733810185304437,
"density_atomic": 0.04268979490447256,
"volume": 1686.5857557084828,
"volume_molar": 14.10674558984369,
"formula_full": "Cs16 Te16 O40",
"formula_reduced": "Cs2Te2O5",
"formula_anonymous": "A2B2C5",
"energy": -388.28952015,
"energy_per_atom": -5.392910002083333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -360.80952015,
"band_gap": 2.6609000000000003,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:10.711000Z",
"spacegroup": 61
},
{
"id": "mp-558807",
"created_at": "2022-09-04T14:41:24.582870Z",
"structure_string": "Zn4 Ag4 P4 S16\n1.0\n6.180351 0.000000 0.000000\n0.000000 7.664909 0.000000\n0.000000 0.000000 12.730579\nZn Ag P S\n4 4 4 16\ndirect\n0.503022 0.512998 0.658957 Zn\n0.003022 0.487002 0.341043 Zn\n0.503022 0.987002 0.158957 Zn\n0.003022 0.012998 0.841043 Zn\n0.500111 0.220447 0.428255 Ag\n0.000111 0.720447 0.071745 Ag\n0.000111 0.779553 0.571745 Ag\n0.500111 0.279553 0.928255 Ag\n0.505570 0.731136 0.404895 P\n0.005570 0.231136 0.095105 P\n0.505570 0.768864 0.904895 P\n0.005570 0.268864 0.595105 P\n0.617728 0.989914 0.830382 S\n0.117728 0.489914 0.669618 S\n0.171889 0.749451 0.886720 S\n0.171889 0.750549 0.386720 S\n0.643489 0.553094 0.832914 S\n0.643489 0.946906 0.332914 S\n0.587490 0.765603 0.561659 S\n0.117728 0.010086 0.169618 S\n0.587490 0.734397 0.061659 S\n0.671889 0.249451 0.613280 S\n0.087490 0.234397 0.438341 S\n0.143489 0.446906 0.167086 S\n0.143489 0.053094 0.667086 S\n0.671889 0.250549 0.113280 S\n0.087490 0.265603 0.938341 S\n0.617728 0.510086 0.330382 S\n",
"nsites": 28,
"nelements": 4,
"elements": [
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"Ag",
"P",
"S"
],
"chemical_system": "Ag-P-S-Zn",
"density": 3.6622396149991565,
"density_atomic": 0.04642904292038436,
"volume": 603.0707987673549,
"volume_molar": 12.97063299436659,
"formula_full": "Zn4 Ag4 P4 S16",
"formula_reduced": "ZnAgPS4",
"formula_anonymous": "ABCD4",
"energy": -122.32471539,
"energy_per_atom": -4.368739835357142,
"energy_above_hull": null,
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"decomposes_to": null,
"formation_energy": null,
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"band_gap": 2.1934,
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"is_magnetic": false,
"total_magnetization": 0.0054811,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:30.085000Z",
"spacegroup": 33
}
]
}