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{
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"results": [
{
"id": "mp-39144",
"created_at": "2022-09-04T14:48:15.750449Z",
"structure_string": "Sr1 Li1 Pr1 Te1 O6\n1.0\n2.808561 4.904026 0.000000\n-2.808561 4.904026 0.000000\n0.000000 3.289131 4.664887\nSr Li Pr Te O\n1 1 1 1 6\ndirect\n0.750638 0.750638 0.244779 Sr\n0.999202 0.999202 0.504665 Li\n0.251317 0.251317 0.763703 Pr\n0.501013 0.501013 0.998204 Te\n0.736643 0.736643 0.691448 O\n0.687623 0.218606 0.803213 O\n0.794585 0.294417 0.182079 O\n0.294417 0.794585 0.182079 O\n0.218606 0.687623 0.803213 O\n0.265957 0.265957 0.326614 O\n",
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],
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"formula_full": "Sr1 Li1 Pr1 Te1 O6",
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"spacegroup": 8
},
{
"id": "mp-1202482",
"created_at": "2022-09-04T14:48:16.529339Z",
"structure_string": "Cd12 H72 S16 N8 O84\n1.0\n0.000000 10.249130 0.000000\n-0.109561 0.000000 10.144997\n19.389085 0.000000 -4.361386\nCd H S N O\n12 72 16 8 84\ndirect\n0.134844 0.946845 0.342712 Cd\n0.634844 0.553155 0.657288 Cd\n0.865156 0.053155 0.657288 Cd\n0.365156 0.446845 0.342712 Cd\n0.847225 0.673062 0.324403 Cd\n0.347225 0.826938 0.675597 Cd\n0.152775 0.326938 0.675597 Cd\n0.652775 0.173062 0.324403 Cd\n0.782711 0.944902 0.059135 Cd\n0.282711 0.555098 0.940865 Cd\n0.217289 0.055098 0.940865 Cd\n0.717289 0.444902 0.059135 Cd\n0.491173 0.795720 0.202312 H\n0.991173 0.704280 0.797688 H\n0.508827 0.204280 0.797688 H\n0.008827 0.295720 0.202312 H\n0.411124 0.718600 0.257026 H\n0.911124 0.781400 0.742974 H\n0.588876 0.281400 0.742974 H\n0.088876 0.218600 0.257026 H\n0.575686 0.724176 0.258152 H\n0.075686 0.775824 0.741848 H\n0.424314 0.275824 0.741848 H\n0.924314 0.224176 0.258152 H\n0.484493 0.865746 0.288741 H\n0.984493 0.634254 0.711259 H\n0.515507 0.134254 0.711259 H\n0.015507 0.365746 0.288741 H\n0.353790 0.313260 0.073760 H\n0.853790 0.186740 0.926240 H\n0.646210 0.686740 0.926240 H\n0.146210 0.813260 0.073760 H\n0.297484 0.272491 0.147476 H\n0.797484 0.227509 0.852524 H\n0.702516 0.727509 0.852524 H\n0.202516 0.772491 0.147476 H\n0.426258 0.374403 0.152406 H\n0.926258 0.125597 0.847594 H\n0.573742 0.625597 0.847594 H\n0.073742 0.874403 0.152406 H\n0.281321 0.433729 0.135649 H\n0.781321 0.066271 0.864351 H\n0.718679 0.566271 0.864351 H\n0.218679 0.933729 0.135649 H\n0.239358 0.943825 0.474773 H\n0.739358 0.556175 0.525227 H\n0.760642 0.056175 0.525227 H\n0.260642 0.443825 0.474773 H\n0.305893 0.066299 0.452557 H\n0.805893 0.433701 0.547443 H\n0.694107 0.933701 0.547443 H\n0.194107 0.566299 0.452557 H\n0.912883 0.919691 0.421248 H\n0.412883 0.580309 0.578752 H\n0.087117 0.080309 0.578752 H\n0.587117 0.419691 0.421248 H\n0.005642 0.799209 0.437496 H\n0.505642 0.700791 0.562504 H\n0.994358 0.200791 0.562504 H\n0.494358 0.299209 0.437496 H\n0.877401 0.437070 0.389064 H\n0.377401 0.062930 0.610936 H\n0.122599 0.562930 0.610936 H\n0.622599 0.937070 0.389064 H\n0.978192 0.551284 0.421848 H\n0.478192 0.948716 0.578152 H\n0.021808 0.448716 0.578152 H\n0.521808 0.051284 0.421848 H\n0.574471 0.058139 0.153483 H\n0.074471 0.441861 0.846517 H\n0.425529 0.941861 0.846517 H\n0.925529 0.558139 0.153483 H\n0.640488 0.181439 0.131591 H\n0.140488 0.318561 0.868409 H\n0.359512 0.818561 0.868409 H\n0.859512 0.681439 0.131591 H\n0.606547 0.951038 0.944463 H\n0.106547 0.548962 0.055537 H\n0.393453 0.048962 0.055537 H\n0.893453 0.451038 0.944463 H\n0.644981 0.100903 0.977473 H\n0.144981 0.399097 0.022527 H\n0.355019 0.899097 0.022527 H\n0.855019 0.600903 0.977473 H\n0.340213 0.111836 0.253273 S\n0.840213 0.388164 0.746727 S\n0.659787 0.888164 0.746727 S\n0.159787 0.611836 0.253273 S\n0.855435 0.931884 0.232156 S\n0.355435 0.568116 0.767844 S\n0.144565 0.068116 0.767844 S\n0.644565 0.431884 0.232156 S\n0.587560 0.688861 0.438572 S\n0.087560 0.811139 0.561428 S\n0.412440 0.311139 0.561428 S\n0.912440 0.188861 0.438572 S\n0.525556 0.720839 0.059835 S\n0.025556 0.779161 0.940165 S\n0.474444 0.279161 0.940165 S\n0.974444 0.220839 0.059835 S\n0.491478 0.776011 0.252115 N\n0.991478 0.723989 0.747885 N\n0.508522 0.223989 0.747885 N\n0.008522 0.276011 0.252115 N\n0.339342 0.347889 0.126606 N\n0.839341 0.152111 0.873394 N\n0.660659 0.652111 0.873394 N\n0.160659 0.847889 0.126606 N\n0.486059 0.111230 0.244689 O\n0.986059 0.388770 0.755311 O\n0.513941 0.888770 0.755311 O\n0.013941 0.611230 0.244689 O\n0.298414 0.226524 0.310899 O\n0.798414 0.273476 0.689101 O\n0.701586 0.773476 0.689101 O\n0.201586 0.726524 0.310899 O\n0.277110 0.122063 0.187518 O\n0.777110 0.377937 0.812482 O\n0.722890 0.877937 0.812482 O\n0.222890 0.622063 0.187518 O\n0.300017 0.982872 0.271578 O\n0.800017 0.517128 0.728422 O\n0.699983 0.017128 0.728422 O\n0.199984 0.482872 0.271578 O\n0.998031 0.944299 0.247919 O\n0.498031 0.555701 0.752081 O\n0.001969 0.055701 0.752081 O\n0.501969 0.444299 0.247919 O\n0.797485 0.070303 0.241936 O\n0.297485 0.429697 0.758064 O\n0.202515 0.929697 0.758064 O\n0.702515 0.570303 0.241936 O\n0.841220 0.859906 0.157481 O\n0.341220 0.640094 0.842519 O\n0.158780 0.140094 0.842519 O\n0.658780 0.359906 0.157481 O\n0.786563 0.857020 0.277340 O\n0.286563 0.642980 0.722660 O\n0.213437 0.142980 0.722660 O\n0.713437 0.357020 0.277340 O\n0.670964 0.761435 0.396666 O\n0.170964 0.738565 0.603334 O\n0.329036 0.238565 0.603334 O\n0.829036 0.261435 0.396666 O\n0.563737 0.783383 0.507463 O\n0.063737 0.716617 0.492537 O\n0.436263 0.216617 0.492537 O\n0.936263 0.283383 0.507463 O\n0.659029 0.566319 0.449742 O\n0.159029 0.933681 0.550258 O\n0.340971 0.433681 0.550258 O\n0.840971 0.066319 0.449742 O\n0.462374 0.647584 0.402590 O\n0.962374 0.852416 0.597410 O\n0.537626 0.352416 0.597410 O\n0.037626 0.147584 0.402590 O\n0.649576 0.753495 0.026255 O\n0.149576 0.746505 0.973745 O\n0.350424 0.246505 0.973745 O\n0.850424 0.253495 0.026255 O\n0.417123 0.718744 0.008521 O\n0.917123 0.781256 0.991479 O\n0.582877 0.281256 0.991479 O\n0.082877 0.218744 0.008521 O\n0.539616 0.585913 0.076991 O\n0.039616 0.914087 0.923009 O\n0.460384 0.414087 0.923009 O\n0.960384 0.085913 0.076991 O\n0.495963 0.826591 0.122615 O\n0.995963 0.673409 0.877385 O\n0.504037 0.173409 0.877385 O\n0.004037 0.326591 0.122615 O\n0.278541 0.972025 0.434455 O\n0.778541 0.527975 0.565545 O\n0.721459 0.027975 0.565545 O\n0.221459 0.472025 0.434455 O\n0.969214 0.839733 0.399443 O\n0.469214 0.660267 0.600557 O\n0.030786 0.160267 0.600557 O\n0.530786 0.339733 0.399443 O\n0.931363 0.511321 0.379012 O\n0.431363 0.988679 0.620988 O\n0.068637 0.488679 0.620988 O\n0.568637 0.011321 0.379012 O\n0.615271 0.085177 0.113838 O\n0.115271 0.414823 0.886162 O\n0.384729 0.914823 0.886162 O\n0.884729 0.585177 0.113838 O\n0.680218 0.007485 0.964778 O\n0.180218 0.492515 0.035222 O\n0.319782 0.992515 0.035222 O\n0.819782 0.507485 0.964778 O\n",
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"elements": [
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"S",
"N",
"O"
],
"chemical_system": "Cd-H-N-O-S",
"density": 2.7994898867043827,
"density_atomic": 0.09546875973805191,
"volume": 2011.1290910954685,
"volume_molar": 6.3079700380769665,
"formula_full": "Cd12 H72 S16 N8 O84",
"formula_reduced": "Cd3H18S4N2O21",
"formula_anonymous": "A2B3C4D18E21",
"energy": -1076.64586384,
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"updated_at": "2021-11-28T01:40:04.386000Z",
"spacegroup": 14
},
{
"id": "mp-849796",
"created_at": "2022-09-04T14:48:19.547980Z",
"structure_string": "Na2 Zn8 H36 S2 Cl2 O32\n1.0\n4.235618 -7.336305 0.000000\n4.235618 7.336305 0.000000\n0.000000 0.000000 13.189807\nNa Zn H S Cl O\n2 8 36 2 2 32\ndirect\n0.333333 0.666667 0.091890 Na\n0.666667 0.333333 0.908110 Na\n0.127524 0.713627 0.492586 Zn\n0.000000 0.000000 0.637539 Zn\n0.000000 0.000000 0.362461 Zn\n0.286373 0.413897 0.492586 Zn\n0.586103 0.872476 0.492586 Zn\n0.413897 0.127524 0.507414 Zn\n0.713627 0.586103 0.507414 Zn\n0.872476 0.286373 0.507414 Zn\n0.008831 0.459660 0.215896 H\n0.234025 0.909031 0.654805 H\n0.241363 0.923984 0.204778 H\n0.272511 0.951722 0.998240 H\n0.241966 0.822423 0.907535 H\n0.119388 0.478520 0.354780 H\n0.048278 0.320789 0.998240 H\n0.359132 0.880612 0.354780 H\n0.076016 0.317378 0.204778 H\n0.090969 0.324993 0.654805 H\n0.177577 0.419543 0.907535 H\n0.450828 0.991169 0.215896 H\n0.317378 0.241363 0.795222 H\n0.324993 0.234025 0.345195 H\n0.320789 0.272511 0.001760 H\n0.521480 0.640868 0.354780 H\n0.580457 0.758034 0.907535 H\n0.459660 0.450828 0.784104 H\n0.540340 0.549172 0.215896 H\n0.419543 0.241966 0.092465 H\n0.478520 0.359132 0.645220 H\n0.679211 0.727489 0.998240 H\n0.675007 0.765975 0.654805 H\n0.682622 0.758637 0.204778 H\n0.549172 0.008831 0.784104 H\n0.822423 0.580457 0.092465 H\n0.909031 0.675007 0.345195 H\n0.923984 0.682622 0.795222 H\n0.640868 0.119388 0.645220 H\n0.951722 0.679211 0.001760 H\n0.880612 0.521480 0.645220 H\n0.758034 0.177577 0.092465 H\n0.727489 0.048278 0.001760 H\n0.758637 0.076016 0.795222 H\n0.765975 0.090969 0.345195 H\n0.991169 0.540340 0.784104 H\n0.333333 0.666667 0.723200 S\n0.666667 0.333333 0.276800 S\n0.000000 0.000000 0.811073 Cl\n0.000000 0.000000 0.188927 Cl\n0.186377 0.936943 0.592956 O\n0.221399 0.821544 0.980781 O\n0.105547 0.478983 0.429269 O\n0.328306 0.880795 0.215455 O\n0.119205 0.447510 0.215455 O\n0.320418 0.826513 0.761272 O\n0.373436 0.894453 0.429269 O\n0.173487 0.493905 0.761272 O\n0.063057 0.249435 0.592956 O\n0.178456 0.399855 0.980781 O\n0.333333 0.666667 0.609766 O\n0.249435 0.186377 0.407044 O\n0.506095 0.679582 0.761272 O\n0.521017 0.626564 0.429269 O\n0.600145 0.778601 0.980781 O\n0.552490 0.671694 0.215455 O\n0.447510 0.328306 0.784545 O\n0.399855 0.221399 0.019219 O\n0.478983 0.373436 0.570731 O\n0.493905 0.320418 0.238728 O\n0.750565 0.813623 0.592956 O\n0.666667 0.333333 0.390234 O\n0.821544 0.600145 0.019219 O\n0.936943 0.750565 0.407044 O\n0.826513 0.506095 0.238728 O\n0.626564 0.105547 0.570731 O\n0.679582 0.173487 0.238728 O\n0.880795 0.552490 0.784545 O\n0.671694 0.119205 0.784545 O\n0.894453 0.521017 0.570731 O\n0.778601 0.178456 0.019219 O\n0.813623 0.063057 0.407044 O\n",
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"volume_molar": 6.020043786781309,
"formula_full": "Na2 Zn8 H36 S2 Cl2 O32",
"formula_reduced": "NaZn4H18SClO16",
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"energy": -426.4311310000001,
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"updated_at": "2021-11-28T01:39:08.768000Z",
"spacegroup": 147
},
{
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"created_at": "2022-09-04T14:48:20.050146Z",
"structure_string": "Ti4 Fe4 P8 O32\n1.0\n0.012437 6.029976 4.985090\n0.012317 -6.029657 4.984648\n9.999104 0.000096 0.035618\nTi Fe P O\n4 4 8 32\ndirect\n0.610135 0.860081 0.223536 Ti\n0.109949 0.360021 0.223568 Ti\n0.389858 0.139921 0.776471 Ti\n0.890060 0.639995 0.776433 Ti\n0.110920 0.860952 0.270716 Fe\n0.889049 0.139044 0.729252 Fe\n0.610644 0.360704 0.271068 Fe\n0.389351 0.639299 0.728922 Fe\n0.347172 0.097202 0.097219 P\n0.846901 0.596865 0.097219 P\n0.652825 0.902793 0.902790 P\n0.153067 0.403110 0.902787 P\n0.820594 0.070553 0.397146 P\n0.320585 0.570663 0.396938 P\n0.179421 0.929458 0.602830 P\n0.679422 0.429345 0.603055 P\n0.695790 0.945752 0.052929 O\n0.195678 0.445708 0.052997 O\n0.304207 0.054240 0.947076 O\n0.804315 0.554286 0.947009 O\n0.498144 0.248274 0.106381 O\n0.998046 0.747980 0.106551 O\n0.501853 0.751730 0.893620 O\n0.001914 0.251998 0.893458 O\n0.470100 0.720128 0.353570 O\n0.970065 0.220047 0.353777 O\n0.529908 0.279880 0.646433 O\n0.029942 0.779964 0.646214 O\n0.193565 0.943693 0.453202 O\n0.693532 0.443318 0.453393 O\n0.806490 0.056308 0.546784 O\n0.306489 0.556676 0.546613 O\n0.176561 0.130726 0.169082 O\n0.676390 0.630595 0.168960 O\n0.380839 0.926646 0.169051 O\n0.880529 0.426290 0.168952 O\n0.619169 0.073358 0.830961 O\n0.119458 0.573697 0.831054 O\n0.823446 0.869275 0.830938 O\n0.323582 0.369385 0.831045 O\n0.840665 0.895819 0.325784 O\n0.340662 0.395835 0.325780 O\n0.645819 0.090677 0.325918 O\n0.145811 0.590718 0.325693 O\n0.159349 0.104192 0.674202 O\n0.659346 0.604182 0.674216 O\n0.354188 0.909327 0.674091 O\n0.854196 0.409288 0.674315 O\n",
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"formula_full": "Ti4 Fe4 P8 O32",
"formula_reduced": "TiFe(PO4)2",
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"energy": -399.13862566,
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"spacegroup": 11
},
{
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"id": "mp-1245236",
"created_at": "2022-09-04T14:48:16.294051Z",
"structure_string": "Zn50 S50\n1.0\n13.581037 0.050392 0.460622\n0.038832 13.318602 -0.312198\n0.456497 -0.282759 13.252382\nZn S\n50 50\ndirect\n0.397645 0.017613 0.073406 Zn\n0.488381 0.306152 0.470371 Zn\n0.739230 0.003166 0.741900 Zn\n0.629447 0.065601 0.982198 Zn\n0.301911 0.295703 0.451046 Zn\n0.679653 0.691299 0.187934 Zn\n0.751323 0.119438 0.253749 Zn\n0.045898 0.124322 0.368167 Zn\n0.856243 0.643218 0.752734 Zn\n0.076285 0.958407 0.178086 Zn\n0.767361 0.223353 0.883363 Zn\n0.767671 0.542667 0.992343 Zn\n0.276846 0.620937 0.619535 Zn\n0.813727 0.871629 0.989923 Zn\n0.628774 0.785363 0.603008 Zn\n0.743506 0.331767 0.106985 Zn\n0.429723 0.581810 0.095809 Zn\n0.072884 0.961851 0.735122 Zn\n0.005407 0.383587 0.997913 Zn\n0.036196 0.671241 0.716061 Zn\n0.115425 0.694079 0.129455 Zn\n0.238798 0.859025 0.970148 Zn\n0.606301 0.274443 0.668593 Zn\n0.199704 0.999391 0.556664 Zn\n0.811133 0.561776 0.505686 Zn\n0.940500 0.783207 0.116287 Zn\n0.575977 0.345394 0.864576 Zn\n0.133511 0.348297 0.622646 Zn\n0.891446 0.209299 0.608578 Zn\n0.437731 0.264798 0.782723 Zn\n0.788181 0.316597 0.393218 Zn\n0.314662 0.011288 0.804684 Zn\n0.877149 0.041767 0.142294 Zn\n0.222923 0.145554 0.127348 Zn\n0.440046 0.659953 0.788530 Zn\n0.506018 0.886870 0.867094 Zn\n0.755132 0.971860 0.467600 Zn\n0.149379 0.535184 0.410935 Zn\n0.234993 0.520320 0.895352 Zn\n0.319251 0.034186 0.323475 Zn\n0.996548 0.651145 0.987202 Zn\n0.555031 0.930486 0.385656 Zn\n0.274415 0.341754 0.719993 Zn\n0.044948 0.793882 0.359616 Zn\n0.173298 0.823472 0.572119 Zn\n0.921488 0.527313 0.241933 Zn\n0.974819 0.493467 0.737625 Zn\n0.204902 0.455674 0.126155 Zn\n0.382714 0.218124 0.611096 Zn\n0.418333 0.718155 0.356162 Zn\n0.537790 0.933524 0.031534 S\n0.690676 0.285267 0.258476 S\n0.889847 0.457554 0.401423 S\n0.263786 0.033804 0.976483 S\n0.304172 0.581452 0.334266 S\n0.785285 0.025557 0.912104 S\n0.204230 0.842984 0.141015 S\n0.058826 0.637465 0.299398 S\n0.469263 0.086058 0.783144 S\n0.977326 0.327594 0.699940 S\n0.064403 0.517313 0.890299 S\n0.839478 0.691623 0.921609 S\n0.100192 0.808831 0.794698 S\n0.325412 0.354879 0.910620 S\n0.766610 0.671046 0.623898 S\n0.041749 0.419330 0.163032 S\n0.977855 0.934701 0.032484 S\n0.621800 0.240174 0.994995 S\n0.354383 0.821126 0.832580 S\n0.099758 0.247350 0.934355 S\n0.670099 0.817821 0.438135 S\n0.839428 0.366810 0.963059 S\n0.371278 0.137964 0.200387 S\n0.988264 0.941871 0.341126 S\n0.216031 0.290429 0.012826 S\n0.207308 0.118896 0.436764 S\n0.511783 0.686580 0.205278 S\n0.635085 0.357756 0.521151 S\n0.393738 0.456036 0.308872 S\n0.127981 0.650510 0.558436 S\n0.769235 0.541223 0.166350 S\n0.638228 0.867250 0.756177 S\n0.516668 0.654415 0.621694 S\n0.197381 0.080729 0.716516 S\n0.850870 0.941192 0.606027 S\n0.888611 0.179930 0.437515 S\n0.969633 0.037519 0.627749 S\n0.777164 0.827367 0.159995 S\n0.148916 0.369273 0.444962 S\n0.400092 0.717091 0.548059 S\n0.521757 0.618892 0.935030 S\n0.394332 0.894932 0.373689 S\n0.745784 0.182597 0.715943 S\n0.257477 0.603273 0.048850 S\n0.381801 0.418383 0.156646 S\n0.646354 0.073666 0.393341 S\n0.504131 0.092229 0.626008 S\n0.632598 0.513271 0.890346 S\n0.327851 0.530950 0.744811 S\n0.066149 0.135259 0.191847 S\n",
"nsites": 100,
"nelements": 2,
"elements": [
"Zn",
"S"
],
"chemical_system": "S-Zn",
"density": 3.3818512427536533,
"density_atomic": 0.04178752122675067,
"volume": 2393.0589100361394,
"volume_molar": 14.411337603209809,
"formula_full": "Zn50 S50",
"formula_reduced": "ZnS",
"formula_anonymous": "AB",
"energy": -333.21197957,
"energy_per_atom": -3.3321197956999997,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -308.06197957,
"band_gap": 0.8343999999999998,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:40:09.091000Z",
"spacegroup": 1
}
]
}