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{
"id": "mp-1198405",
"created_at": "2022-09-04T14:43:17.881122Z",
"structure_string": "Na4 Cu4 P4 H32 C8 S4 O32\n1.0\n14.962926 0.000000 0.000000\n0.000000 7.872912 0.000000\n-0.208444 0.000000 7.701511\nNa Cu P H C S O\n4 4 4 32 8 4 32\ndirect\n0.966233 0.309785 0.064145 Na\n0.033767 0.809785 0.435855 Na\n0.033767 0.690215 0.935855 Na\n0.966233 0.190215 0.564145 Na\n0.476870 0.198537 0.071511 Cu\n0.523130 0.698537 0.428489 Cu\n0.523130 0.801463 0.928489 Cu\n0.476870 0.301463 0.571511 Cu\n0.604307 0.445859 0.849611 P\n0.395693 0.945859 0.650389 P\n0.395693 0.554141 0.150389 P\n0.604307 0.054141 0.349611 P\n0.377890 0.072507 0.297533 H\n0.622110 0.572507 0.202467 H\n0.622110 0.927493 0.702467 H\n0.377890 0.427493 0.797533 H\n0.383608 0.950531 0.134931 H\n0.616392 0.450531 0.365069 H\n0.616392 0.049469 0.865069 H\n0.383608 0.549469 0.634931 H\n0.723238 0.318802 0.699837 H\n0.276762 0.818802 0.800163 H\n0.276762 0.681198 0.300163 H\n0.723238 0.181198 0.199837 H\n0.755752 0.371825 0.917365 H\n0.244248 0.871825 0.582635 H\n0.244248 0.628175 0.082635 H\n0.755752 0.128175 0.417365 H\n0.729631 0.636598 0.623954 H\n0.270369 0.136598 0.876046 H\n0.270369 0.363402 0.376046 H\n0.729631 0.863402 0.123954 H\n0.770913 0.676564 0.838965 H\n0.229087 0.176564 0.661035 H\n0.229087 0.323436 0.161035 H\n0.770913 0.823436 0.338965 H\n0.862079 0.582294 0.153181 H\n0.137921 0.082294 0.346819 H\n0.137921 0.417706 0.846819 H\n0.862079 0.917706 0.653181 H\n0.843908 0.452894 0.299779 H\n0.156092 0.952894 0.200221 H\n0.156092 0.547106 0.700221 H\n0.843908 0.047106 0.799779 H\n0.721299 0.418484 0.799402 C\n0.278701 0.918484 0.700598 C\n0.278701 0.581516 0.200598 C\n0.721299 0.081516 0.299402 C\n0.765358 0.580601 0.736291 C\n0.234642 0.080601 0.763709 C\n0.234642 0.419399 0.263709 C\n0.765358 0.919399 0.236291 C\n0.877157 0.544046 0.664759 S\n0.122843 0.044046 0.835241 S\n0.122843 0.455954 0.335241 S\n0.877157 0.955954 0.164759 S\n0.371661 0.069911 0.168267 O\n0.628339 0.569911 0.331733 O\n0.628339 0.930089 0.831733 O\n0.371661 0.430089 0.668267 O\n0.596177 0.598587 0.976286 O\n0.403823 0.098587 0.523714 O\n0.403823 0.401413 0.023714 O\n0.596177 0.901413 0.476286 O\n0.578449 0.275235 0.935289 O\n0.421551 0.775235 0.564711 O\n0.421551 0.724765 0.064711 O\n0.578449 0.224765 0.435289 O\n0.551549 0.482026 0.677829 O\n0.448451 0.982026 0.822171 O\n0.448451 0.517974 0.322171 O\n0.551549 0.017974 0.177829 O\n0.931437 0.477466 0.811445 O\n0.068563 0.977466 0.688555 O\n0.068563 0.522534 0.188555 O\n0.931437 0.022534 0.311445 O\n0.869791 0.419361 0.522737 O\n0.130209 0.919361 0.977263 O\n0.130209 0.580639 0.477263 O\n0.869791 0.080639 0.022737 O\n0.910365 0.710705 0.606060 O\n0.089635 0.210705 0.893940 O\n0.089635 0.289295 0.393940 O\n0.910365 0.789295 0.106060 O\n0.844604 0.463686 0.172718 O\n0.155396 0.963686 0.327282 O\n0.155396 0.536314 0.827282 O\n0.844604 0.036314 0.672718 O\n",
"nsites": 88,
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"elements": [
"Na",
"Cu",
"P",
"H",
"C",
"S",
"O"
],
"chemical_system": "C-Cu-H-Na-O-P-S",
"density": 2.2670381647962228,
"density_atomic": 0.09699621932676694,
"volume": 907.2518559052295,
"volume_molar": 6.208634523900602,
"formula_full": "Na4 Cu4 P4 H32 C8 S4 O32",
"formula_reduced": "NaCuPH8C2SO8",
"formula_anonymous": "ABCDE2F8G8",
"energy": -512.93530771,
"energy_per_atom": -5.828810314886363,
"energy_above_hull": null,
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"energy_uncorrected": -490.95130771,
"band_gap": 0.8129000000000001,
"is_gap_direct": false,
"is_magnetic": true,
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"updated_at": "2021-11-28T01:36:08.142000Z",
"spacegroup": 14
},
{
"id": "mp-706285",
"created_at": "2022-09-04T14:46:08.630936Z",
"structure_string": "Na8 H16 Pt4 C16 Br8 N16 O8\n1.0\n6.553162 0.000000 0.000000\n0.000000 12.050799 0.000000\n0.000000 0.000000 15.236691\nNa H Pt C Br N O\n8 16 4 16 8 16 8\ndirect\n0.547905 0.739117 0.024454 Na\n0.952095 0.239117 0.475546 Na\n0.452095 0.260883 0.524454 Na\n0.047905 0.760883 0.975546 Na\n0.452095 0.260883 0.975546 Na\n0.047905 0.760883 0.524454 Na\n0.547905 0.739117 0.475546 Na\n0.952095 0.239117 0.024454 Na\n0.759554 0.963309 0.987134 H\n0.740446 0.463309 0.512866 H\n0.240446 0.036691 0.487134 H\n0.259554 0.536691 0.012866 H\n0.240446 0.036691 0.012866 H\n0.259554 0.536691 0.487134 H\n0.759554 0.963309 0.512866 H\n0.740446 0.463309 0.987134 H\n0.823471 0.914762 0.077698 H\n0.676529 0.414762 0.422302 H\n0.176529 0.085238 0.577698 H\n0.323471 0.585238 0.922302 H\n0.176529 0.085238 0.922302 H\n0.323471 0.585238 0.577698 H\n0.823471 0.914762 0.422302 H\n0.676529 0.414762 0.077698 H\n0.935597 0.492777 0.750000 Pt\n0.564403 0.992777 0.750000 Pt\n0.064403 0.507223 0.250000 Pt\n0.435597 0.007223 0.250000 Pt\n0.070780 0.399371 0.656797 C\n0.429220 0.899371 0.843203 C\n0.929220 0.600629 0.156797 C\n0.570780 0.100629 0.343203 C\n0.929220 0.600629 0.343203 C\n0.570780 0.100629 0.156797 C\n0.070780 0.399371 0.843203 C\n0.429220 0.899371 0.656797 C\n0.807095 0.585549 0.654632 C\n0.692905 0.085549 0.845368 C\n0.192905 0.414451 0.154632 C\n0.307095 0.914451 0.345368 C\n0.192905 0.414451 0.345368 C\n0.307095 0.914451 0.154632 C\n0.807095 0.585549 0.845368 C\n0.692905 0.085549 0.654632 C\n0.372689 0.632584 0.250000 Br\n0.127311 0.132584 0.250000 Br\n0.627311 0.367416 0.750000 Br\n0.872689 0.867416 0.750000 Br\n0.739127 0.877159 0.250000 Br\n0.760873 0.377159 0.250000 Br\n0.260873 0.122841 0.750000 Br\n0.239127 0.622841 0.750000 Br\n0.152054 0.346598 0.602664 N\n0.347946 0.846598 0.897336 N\n0.847946 0.653402 0.102664 N\n0.652054 0.153402 0.397336 N\n0.847946 0.653402 0.397336 N\n0.652054 0.153402 0.102664 N\n0.152054 0.346598 0.897336 N\n0.347946 0.846598 0.602664 N\n0.741475 0.637880 0.596328 N\n0.758525 0.137880 0.903672 N\n0.258525 0.362120 0.096328 N\n0.241475 0.862120 0.403672 N\n0.258525 0.362120 0.403672 N\n0.241475 0.862120 0.096328 N\n0.741475 0.637880 0.903672 N\n0.758525 0.137880 0.596328 N\n0.788981 0.893612 0.017431 O\n0.711019 0.393612 0.482569 O\n0.211019 0.106388 0.517431 O\n0.288981 0.606388 0.982569 O\n0.211019 0.106388 0.982569 O\n0.288981 0.606388 0.517431 O\n0.788981 0.893612 0.482569 O\n0.711019 0.393612 0.017431 O\n",
"nsites": 76,
"nelements": 7,
"elements": [
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"H",
"Pt",
"C",
"Br",
"N",
"O"
],
"chemical_system": "Br-C-H-N-Na-O-Pt",
"density": 2.986250440667207,
"density_atomic": 0.06316204535200323,
"volume": 1203.2542577817203,
"volume_molar": 9.534429618987954,
"formula_full": "Na8 H16 Pt4 C16 Br8 N16 O8",
"formula_reduced": "Na2H4PtC4Br2(N2O)2",
"formula_anonymous": "AB2C2D2E4F4G4",
"energy": -469.80466322,
"energy_per_atom": -6.181640305526316,
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"energy_uncorrected": -454.2606632200001,
"band_gap": 1.7953,
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"updated_at": "2021-11-28T01:37:23.612000Z",
"spacegroup": 62
},
{
"id": "mp-1202543",
"created_at": "2022-09-04T14:44:23.234261Z",
"structure_string": "Na4 H48 Ru4 C16 S8 Cl16 O8\n1.0\n8.198531 0.000000 0.000000\n0.000000 12.083532 0.000000\n0.000000 2.066894 13.829212\nNa H Ru C S Cl O\n4 48 4 16 8 16 8\ndirect\n0.002715 0.643505 0.515042 Na\n0.502715 0.356495 0.984958 Na\n0.997285 0.356495 0.484958 Na\n0.497285 0.643505 0.015042 Na\n0.228691 0.692585 0.256841 H\n0.728691 0.307415 0.243159 H\n0.771309 0.307415 0.743159 H\n0.271309 0.692585 0.756841 H\n0.446803 0.685936 0.273986 H\n0.946803 0.314064 0.226014 H\n0.553197 0.314064 0.726014 H\n0.053197 0.685936 0.773986 H\n0.319027 0.737772 0.362737 H\n0.819027 0.262228 0.137263 H\n0.680973 0.262228 0.637263 H\n0.180973 0.737772 0.862737 H\n0.250641 0.488766 0.220620 H\n0.750641 0.511234 0.279380 H\n0.749359 0.511234 0.779380 H\n0.249359 0.488766 0.720620 H\n0.307771 0.371190 0.309626 H\n0.807771 0.628810 0.190374 H\n0.692229 0.628810 0.690374 H\n0.192229 0.371190 0.809626 H\n0.461275 0.466997 0.254806 H\n0.961275 0.533003 0.245194 H\n0.538725 0.533003 0.745194 H\n0.038725 0.466997 0.754806 H\n0.813133 0.847235 0.786362 H\n0.313133 0.152765 0.713638 H\n0.186867 0.152765 0.213638 H\n0.686867 0.847235 0.286362 H\n0.823494 0.994208 0.737653 H\n0.323494 0.005792 0.762347 H\n0.176506 0.005792 0.262347 H\n0.676506 0.994208 0.237653 H\n0.007398 0.913304 0.752425 H\n0.507398 0.086696 0.747575 H\n0.992602 0.086696 0.247575 H\n0.492602 0.913304 0.252425 H\n0.581999 0.835975 0.665102 H\n0.081999 0.164025 0.834898 H\n0.418001 0.164025 0.334898 H\n0.918001 0.835975 0.165102 H\n0.608312 0.851063 0.535834 H\n0.108312 0.148937 0.964166 H\n0.391688 0.148937 0.464166 H\n0.891688 0.851063 0.035834 H\n0.604029 0.973328 0.594546 H\n0.104029 0.026672 0.905454 H\n0.395971 0.026672 0.405454 H\n0.895971 0.973328 0.094546 H\n0.500000 0.500000 0.500000 Ru\n0.000000 0.500000 0.000000 Ru\n0.000000 0.000000 0.500000 Ru\n0.500000 0.000000 0.000000 Ru\n0.327797 0.679176 0.310109 C\n0.827797 0.320824 0.189891 C\n0.672203 0.320824 0.689891 C\n0.172203 0.679176 0.810109 C\n0.334645 0.458346 0.279841 C\n0.834645 0.541654 0.220159 C\n0.665355 0.541654 0.720159 C\n0.165355 0.458346 0.779841 C\n0.876704 0.911491 0.736180 C\n0.376704 0.088509 0.763820 C\n0.123296 0.088509 0.263820 C\n0.623296 0.911491 0.236180 C\n0.639693 0.885204 0.601882 C\n0.139693 0.114796 0.898118 C\n0.360307 0.114796 0.398118 C\n0.860307 0.885204 0.101882 C\n0.306527 0.540477 0.374946 S\n0.806527 0.459523 0.125054 S\n0.693473 0.459523 0.625054 S\n0.193473 0.540477 0.874946 S\n0.857084 0.875280 0.616662 S\n0.357084 0.124720 0.883338 S\n0.142916 0.124720 0.383338 S\n0.642916 0.875280 0.116662 S\n0.678386 0.643147 0.427721 Cl\n0.178386 0.356853 0.072279 Cl\n0.321614 0.356853 0.572279 Cl\n0.821614 0.643147 0.927721 Cl\n0.645946 0.364172 0.426877 Cl\n0.145946 0.635828 0.073123 Cl\n0.354054 0.635828 0.573123 Cl\n0.854054 0.364172 0.926877 Cl\n0.235836 0.929570 0.584723 Cl\n0.735836 0.070430 0.915277 Cl\n0.764164 0.070430 0.415277 Cl\n0.264164 0.929570 0.084723 Cl\n0.981758 0.144356 0.599638 Cl\n0.481758 0.855644 0.900362 Cl\n0.018242 0.855644 0.400362 Cl\n0.518242 0.144356 0.099638 Cl\n0.130148 0.528251 0.405203 O\n0.630148 0.471749 0.094797 O\n0.869852 0.471749 0.594797 O\n0.369852 0.528251 0.905203 O\n0.900447 0.754181 0.624695 O\n0.400447 0.245819 0.875305 O\n0.099553 0.245819 0.375305 O\n0.599553 0.754181 0.124695 O\n",
"nsites": 104,
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"elements": [
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],
"chemical_system": "C-Cl-H-Na-O-Ru-S",
"density": 2.046618195710794,
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"volume": 1370.0214727305213,
"volume_molar": 7.9331366855824035,
"formula_full": "Na4 H48 Ru4 C16 S8 Cl16 O8",
"formula_reduced": "NaH12RuC4S2(Cl2O)2",
"formula_anonymous": "ABC2D2E4F4G12",
"energy": -518.14057152,
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"updated_at": "2021-11-28T01:36:36.520000Z",
"spacegroup": 14
},
{
"id": "mp-1221200",
"created_at": "2022-09-04T14:48:26.029770Z",
"structure_string": "Na8 Li8 Mn2 Fe6 P8 O32 F8\n1.0\n11.122789 0.000000 0.000000\n0.000000 6.440123 0.000000\n0.000000 6.392631 11.627793\nNa Li Mn Fe P O F\n8 8 2 6 8 32 8\ndirect\n0.273476 0.853551 0.153510 Na\n0.773476 0.146449 0.346490 Na\n0.726477 0.660314 0.846845 Na\n0.226477 0.339686 0.653155 Na\n0.726524 0.146449 0.846490 Na\n0.226524 0.853551 0.653510 Na\n0.273523 0.339686 0.153155 Na\n0.773523 0.660314 0.346845 Na\n0.222754 0.342134 0.908059 Li\n0.722754 0.657866 0.591941 Li\n0.777246 0.657866 0.091941 Li\n0.277246 0.342134 0.408059 Li\n0.549365 0.017516 0.232216 Li\n0.049365 0.982484 0.267784 Li\n0.450635 0.982484 0.767784 Li\n0.950635 0.017516 0.732216 Li\n0.500000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.500000 0.500000 0.000000 Fe\n0.000000 0.500000 0.500000 Fe\n0.500000 0.500000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.253946 0.829579 0.419661 P\n0.753946 0.170421 0.080339 P\n0.746054 0.170421 0.580339 P\n0.246054 0.829579 0.919661 P\n0.459789 0.493416 0.756787 P\n0.959789 0.506584 0.743213 P\n0.540211 0.506584 0.243213 P\n0.040211 0.493416 0.256787 P\n0.009395 0.378947 0.869436 O\n0.509395 0.621053 0.630564 O\n0.990605 0.621053 0.130564 O\n0.490605 0.378947 0.369436 O\n0.127677 0.766803 0.481659 O\n0.627677 0.233197 0.018341 O\n0.872323 0.233197 0.518341 O\n0.372323 0.766803 0.981659 O\n0.321197 0.491658 0.758698 O\n0.821197 0.508342 0.741302 O\n0.678803 0.508342 0.241302 O\n0.178803 0.491658 0.258698 O\n0.491214 0.369991 0.180026 O\n0.991214 0.630009 0.319974 O\n0.509386 0.233109 0.816504 O\n0.009386 0.766891 0.683496 O\n0.508786 0.630009 0.819974 O\n0.008786 0.369991 0.680026 O\n0.490614 0.766891 0.183496 O\n0.990614 0.233109 0.316504 O\n0.320366 0.588694 0.462129 O\n0.820366 0.411306 0.037871 O\n0.680333 0.013680 0.537612 O\n0.180333 0.986320 0.962388 O\n0.679634 0.411306 0.537871 O\n0.179634 0.588694 0.962129 O\n0.319667 0.986320 0.462388 O\n0.819667 0.013680 0.037612 O\n0.234497 0.960011 0.289862 O\n0.734497 0.039989 0.210138 O\n0.765503 0.039989 0.710138 O\n0.265503 0.960011 0.789862 O\n0.063246 0.143297 0.106726 F\n0.563246 0.856703 0.393274 F\n0.936754 0.856703 0.893274 F\n0.436754 0.143297 0.606726 F\n0.368422 0.223130 0.028492 F\n0.868422 0.776870 0.471508 F\n0.631578 0.776870 0.971508 F\n0.131578 0.223130 0.528492 F\n",
"nsites": 72,
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"elements": [
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"density": 3.182128745333926,
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"volume": 832.923571219953,
"volume_molar": 6.966643039178392,
"formula_full": "Na8 Li8 Mn2 Fe6 P8 O32 F8",
"formula_reduced": "Na4Li4MnFe3P4(O4F)4",
"formula_anonymous": "AB3C4D4E4F4G16",
"energy": -500.30654029,
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"updated_at": "2021-11-28T01:39:23.498000Z",
"spacegroup": 14
},
{
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"id": "mp-1195293",
"created_at": "2022-09-04T14:45:17.176450Z",
"structure_string": "Na4 Sb10 C4 S4 N4 O6 F18\n1.0\n7.150351 0.000000 0.000000\n1.187837 9.478702 0.000000\n2.982200 3.400534 12.895882\nNa Sb C S N O F\n4 10 4 4 4 6 18\ndirect\n0.878339 0.704291 0.459648 Na\n0.121661 0.295709 0.540352 Na\n0.335447 0.857106 0.585678 Na\n0.664553 0.142894 0.414322 Na\n0.561434 0.356869 0.614428 Sb\n0.438566 0.643131 0.385572 Sb\n0.236042 0.080094 0.798247 Sb\n0.763958 0.919906 0.201753 Sb\n0.704127 0.957281 0.724856 Sb\n0.295873 0.042719 0.275144 Sb\n0.451936 0.658387 0.857960 Sb\n0.548064 0.341613 0.142040 Sb\n0.959309 0.572520 0.736353 Sb\n0.040691 0.427480 0.263647 Sb\n0.743378 0.265424 0.871918 C\n0.256622 0.734576 0.128082 C\n0.958007 0.711114 0.955752 C\n0.041993 0.288886 0.044248 C\n0.753593 0.091933 0.922589 S\n0.246407 0.908067 0.077411 S\n0.752187 0.702089 0.034695 S\n0.247813 0.297911 0.965305 S\n0.731994 0.394705 0.835273 N\n0.268006 0.605295 0.164727 N\n0.104895 0.720383 0.893674 N\n0.895105 0.279617 0.106326 N\n0.501115 0.141772 0.726143 O\n0.498885 0.858228 0.273857 O\n0.445818 0.879042 0.807942 O\n0.554182 0.120958 0.192058 O\n0.727741 0.704591 0.770977 O\n0.272259 0.295409 0.229023 O\n0.462697 0.259137 0.525310 F\n0.537303 0.740863 0.474690 F\n0.810595 0.230673 0.597491 F\n0.189405 0.769327 0.402509 F\n0.696136 0.474011 0.466492 F\n0.303864 0.525989 0.533508 F\n0.181456 0.027460 0.674630 F\n0.818544 0.972540 0.325370 F\n0.161132 0.287700 0.712616 F\n0.838868 0.712300 0.287384 F\n0.640109 0.949407 0.589799 F\n0.359891 0.050593 0.410201 F\n0.387892 0.642844 0.727499 F\n0.612108 0.357156 0.272501 F\n0.869820 0.529046 0.619162 F\n0.130180 0.470954 0.380838 F\n0.040727 0.760188 0.625867 F\n0.959273 0.239812 0.374133 F\n",
"nsites": 50,
"nelements": 7,
"elements": [
"Na",
"Sb",
"C",
"S",
"N",
"O",
"F"
],
"chemical_system": "C-F-N-Na-O-S-Sb",
"density": 3.7614517339221414,
"density_atomic": 0.0572061503004378,
"volume": 874.0318958260219,
"volume_molar": 10.527086210787923,
"formula_full": "Na4 Sb10 C4 S4 N4 O6 F18",
"formula_reduced": "Na2Sb5C2S2N2(OF3)3",
"formula_anonymous": "A2B2C2D2E3F5G9",
"energy": -290.79661641,
"energy_per_atom": -5.815932328200001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -274.90261641,
"band_gap": 3.0602,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 9.22e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:59.496000Z",
"spacegroup": 2
}
]
}