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{
"count": 146323,
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"results": [
{
"id": "mp-15805",
"created_at": "2022-09-04T14:43:13.483903Z",
"structure_string": "Mn3 Zn1 N1\n1.0\n3.790356 0.000000 0.000000\n0.000000 3.790356 0.000000\n0.000000 0.000000 3.790356\nMn Zn N\n3 1 1\ndirect\n0.500000 0.000000 0.500000 Mn\n0.000000 0.500000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.500000 N\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Mn",
"Zn",
"N"
],
"chemical_system": "Mn-N-Zn",
"density": 7.447453627386044,
"density_atomic": 0.09181845875462025,
"volume": 54.455281299833445,
"volume_molar": 6.558747382259855,
"formula_full": "Mn3 Zn1 N1",
"formula_reduced": "Mn3ZnN",
"formula_anonymous": "ABC3",
"energy": -38.46321484,
"energy_per_atom": -7.6926429679999995,
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"energy_uncorrected": -38.10221484,
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"updated_at": "2021-11-28T01:36:09.299000Z",
"spacegroup": 221
},
{
"id": "mp-558390",
"created_at": "2022-09-04T14:43:13.811816Z",
"structure_string": "Rb2 Ga4 P10 O32\n1.0\n9.337576 0.000000 0.000000\n0.000000 7.498350 0.000000\n0.000000 3.864491 9.576457\nRb Ga P O\n2 4 10 32\ndirect\n0.798266 0.976445 0.772309 Rb\n0.201734 0.976445 0.272309 Rb\n0.368490 0.914982 0.872871 Ga\n0.138615 0.355648 0.481193 Ga\n0.631510 0.914982 0.372871 Ga\n0.861385 0.355648 0.981193 Ga\n0.584915 0.100936 0.039453 P\n0.415085 0.100936 0.539453 P\n0.863113 0.601259 0.383198 P\n0.874018 0.263361 0.311802 P\n0.125982 0.263361 0.811802 P\n0.294498 0.554448 0.138927 P\n0.136887 0.601259 0.883198 P\n0.456715 0.500223 0.499764 P\n0.705502 0.554448 0.638927 P\n0.543285 0.500223 0.999764 P\n0.454709 0.470050 0.142186 O\n0.505789 0.311343 0.969873 O\n0.229929 0.454773 0.278995 O\n0.253764 0.130354 0.519591 O\n0.701573 0.503493 0.028926 O\n0.936836 0.276085 0.171973 O\n0.479651 0.670630 0.884698 O\n0.215228 0.478574 0.029406 O\n0.988235 0.210741 0.426543 O\n0.196867 0.801484 0.817268 O\n0.770071 0.454773 0.778995 O\n0.534217 0.987460 0.953689 O\n0.298427 0.503493 0.528926 O\n0.739661 0.142744 0.358352 O\n0.704358 0.772048 0.576608 O\n0.023647 0.595940 0.410310 O\n0.537872 0.023274 0.191712 O\n0.063164 0.276085 0.671973 O\n0.803133 0.801484 0.317268 O\n0.746236 0.130354 0.019591 O\n0.011765 0.210741 0.926543 O\n0.545291 0.470050 0.642186 O\n0.822897 0.484024 0.289234 O\n0.465783 0.987460 0.453689 O\n0.520349 0.670630 0.384698 O\n0.295642 0.772048 0.076608 O\n0.260339 0.142744 0.858352 O\n0.462128 0.023274 0.691712 O\n0.976353 0.595940 0.910310 O\n0.494211 0.311343 0.469873 O\n0.177103 0.484024 0.789234 O\n0.784772 0.478574 0.529406 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Rb",
"Ga",
"P",
"O"
],
"chemical_system": "Ga-O-P-Rb",
"density": 3.149027546149303,
"density_atomic": 0.0715873880078628,
"volume": 670.5091683849105,
"volume_molar": 8.412292901842651,
"formula_full": "Rb2 Ga4 P10 O32",
"formula_reduced": "RbGa2P5O16",
"formula_anonymous": "AB2C5D16",
"energy": -351.86802491,
"energy_per_atom": -7.330583852291666,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -329.88402491,
"band_gap": 4.4174,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1.84e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:10.091000Z",
"spacegroup": 7
},
{
"id": "mp-567899",
"created_at": "2022-09-04T14:43:17.805398Z",
"structure_string": "Rb4 Si8 H72 C24 N4\n1.0\n9.124197 0.000000 0.000000\n0.000000 10.706401 0.000000\n0.000000 2.314928 12.926224\nRb Si H C N\n4 8 72 24 4\ndirect\n0.055596 0.430073 0.870269 Rb\n0.555596 0.569927 0.629731 Rb\n0.444404 0.430073 0.370269 Rb\n0.944404 0.569927 0.129731 Rb\n0.745554 0.291496 0.051736 Si\n0.945059 0.786387 0.867775 Si\n0.445059 0.213613 0.632225 Si\n0.554941 0.786387 0.367775 Si\n0.254446 0.708504 0.948264 Si\n0.245554 0.708504 0.448264 Si\n0.054941 0.213613 0.132225 Si\n0.754446 0.291496 0.551736 Si\n0.724022 0.786211 0.216167 H\n0.317405 0.371908 0.723283 H\n0.817405 0.628092 0.776717 H\n0.741549 0.109815 0.954338 H\n0.221099 0.288027 0.522503 H\n0.275978 0.213789 0.783833 H\n0.099484 0.958806 0.762617 H\n0.693545 0.843049 0.520753 H\n0.935363 0.135137 0.503515 H\n0.700834 0.054845 0.086534 H\n0.799166 0.054845 0.586534 H\n0.400516 0.958806 0.262617 H\n0.414873 0.991501 0.730080 H\n0.707033 0.511431 0.943306 H\n0.682595 0.628092 0.276717 H\n0.207033 0.488569 0.556694 H\n0.241549 0.890185 0.545662 H\n0.278901 0.288027 0.022503 H\n0.786731 0.392476 0.364033 H\n0.447221 0.281646 0.808265 H\n0.193545 0.156951 0.979247 H\n0.900516 0.041194 0.237383 H\n0.564637 0.135137 0.003515 H\n0.513465 0.297366 0.157028 H\n0.196306 0.132831 0.591405 H\n0.585127 0.008499 0.269920 H\n0.446390 0.587725 0.064104 H\n0.258451 0.890185 0.045662 H\n0.803694 0.867169 0.408595 H\n0.806455 0.843049 0.020753 H\n0.136042 0.579786 0.323194 H\n0.169123 0.739709 0.260799 H\n0.303694 0.132831 0.091405 H\n0.669123 0.260291 0.239201 H\n0.721099 0.711973 0.977497 H\n0.013465 0.702634 0.342972 H\n0.553610 0.412275 0.935896 H\n0.224022 0.213789 0.283833 H\n0.286731 0.607524 0.135967 H\n0.792967 0.511431 0.443306 H\n0.966188 0.993623 0.122549 H\n0.946390 0.412275 0.435896 H\n0.085127 0.991501 0.230080 H\n0.292967 0.488569 0.056694 H\n0.052779 0.281646 0.308265 H\n0.486535 0.702634 0.842972 H\n0.914873 0.008499 0.769920 H\n0.636042 0.420214 0.176806 H\n0.778901 0.711973 0.477497 H\n0.435363 0.864863 0.996485 H\n0.306455 0.156951 0.479247 H\n0.182595 0.371908 0.223283 H\n0.064637 0.864863 0.496485 H\n0.775978 0.786211 0.716167 H\n0.947221 0.718354 0.691735 H\n0.713269 0.392476 0.864033 H\n0.330877 0.739709 0.760799 H\n0.863958 0.420214 0.676806 H\n0.033812 0.006377 0.877451 H\n0.299166 0.945155 0.913466 H\n0.830877 0.260291 0.739201 H\n0.363958 0.579786 0.823194 H\n0.599484 0.041194 0.737383 H\n0.986535 0.297366 0.657028 H\n0.533812 0.993623 0.622549 H\n0.213269 0.607524 0.635967 H\n0.466188 0.006377 0.377451 H\n0.200834 0.945155 0.413466 H\n0.053610 0.587725 0.564104 H\n0.696306 0.867169 0.908595 H\n0.552779 0.718354 0.191735 H\n0.758451 0.109815 0.454338 H\n0.504276 0.044461 0.685520 C\n0.778018 0.802900 0.951665 C\n0.870294 0.319914 0.667452 C\n0.370294 0.680086 0.832548 C\n0.682565 0.133302 0.021616 C\n0.864640 0.723485 0.751913 C\n0.174160 0.586357 0.561370 C\n0.129706 0.680086 0.332548 C\n0.495724 0.955539 0.314480 C\n0.825840 0.413643 0.438630 C\n0.817435 0.133302 0.521616 C\n0.629706 0.319914 0.167452 C\n0.317435 0.866698 0.978384 C\n0.635360 0.723485 0.251913 C\n0.721982 0.802900 0.451665 C\n0.674160 0.413643 0.938630 C\n0.325840 0.586357 0.061370 C\n0.004276 0.955539 0.814480 C\n0.182565 0.866698 0.478384 C\n0.364640 0.276515 0.748087 C\n0.221982 0.197100 0.048335 C\n0.278018 0.197100 0.548335 C\n0.995724 0.044461 0.185520 C\n0.135360 0.276515 0.248087 C\n0.927252 0.312468 0.067917 N\n0.072748 0.687532 0.932083 N\n0.572748 0.312468 0.567917 N\n0.427252 0.687532 0.432083 N\n",
"nsites": 112,
"nelements": 5,
"elements": [
"Rb",
"Si",
"H",
"C",
"N"
],
"chemical_system": "C-H-N-Rb-Si",
"density": 1.2932250041626117,
"density_atomic": 0.08869684786726512,
"volume": 1262.7280753833334,
"volume_molar": 6.7895769746092185,
"formula_full": "Rb4 Si8 H72 C24 N4",
"formula_reduced": "RbSi2H18C6N",
"formula_anonymous": "ABC2D6E18",
"energy": -578.0146695799999,
"energy_per_atom": -5.1608452641071425,
"energy_above_hull": null,
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"energy_uncorrected": -576.57066958,
"band_gap": 3.1473,
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"is_magnetic": false,
"total_magnetization": 0.0003281,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:05.624000Z",
"spacegroup": 14
},
{
"id": "mp-699932",
"created_at": "2022-09-04T14:43:18.033995Z",
"structure_string": "Ba12 Li8 Mo16 P24 Cl8 O112\n1.0\n9.333587 0.000000 0.000000\n0.000000 15.931387 0.000000\n0.000000 0.000000 18.402499\nBa Li Mo P Cl O\n12 8 16 24 8 112\ndirect\n0.992549 0.552509 0.332012 Ba\n0.924019 0.033395 0.434572 Ba\n0.575981 0.966605 0.934572 Ba\n0.007451 0.052509 0.167988 Ba\n0.507451 0.447491 0.832012 Ba\n0.424019 0.466605 0.565428 Ba\n0.560307 0.510199 0.092263 Ba\n0.492549 0.947491 0.667988 Ba\n0.439693 0.010199 0.407737 Ba\n0.075981 0.533395 0.065428 Ba\n0.060307 0.989801 0.907737 Ba\n0.939693 0.489801 0.592263 Ba\n0.351068 0.947530 0.218021 Li\n0.851068 0.552470 0.781980 Li\n0.148932 0.052470 0.718020 Li\n0.579257 0.088200 0.132635 Li\n0.648932 0.447530 0.281979 Li\n0.420743 0.588200 0.367365 Li\n0.079257 0.411800 0.867365 Li\n0.920743 0.911800 0.632635 Li\n0.284561 0.720362 0.248691 Mo\n0.785865 0.806915 0.251374 Mo\n0.215439 0.279638 0.748691 Mo\n0.282987 0.794795 0.001227 Mo\n0.784561 0.779638 0.751309 Mo\n0.714821 0.294582 0.998650 Mo\n0.717013 0.294795 0.498773 Mo\n0.214821 0.205418 0.001350 Mo\n0.217013 0.205205 0.501227 Mo\n0.782987 0.705205 0.998773 Mo\n0.214135 0.306915 0.248626 Mo\n0.714135 0.193085 0.751374 Mo\n0.285179 0.794582 0.501350 Mo\n0.785179 0.705418 0.498650 Mo\n0.715439 0.220362 0.251309 Mo\n0.285865 0.693085 0.748626 Mo\n0.187638 0.995146 0.557777 P\n0.029152 0.774445 0.376863 P\n0.461605 0.246385 0.374592 P\n0.687638 0.504854 0.442223 P\n0.812362 0.495146 0.942223 P\n0.464253 0.241167 0.625533 P\n0.467240 0.270907 0.124687 P\n0.178563 0.491580 0.730953 P\n0.964253 0.258833 0.374467 P\n0.321437 0.508420 0.230953 P\n0.529152 0.725555 0.623137 P\n0.038395 0.753615 0.874592 P\n0.678563 0.008420 0.269047 P\n0.470848 0.225555 0.876863 P\n0.967240 0.229093 0.875313 P\n0.035747 0.758833 0.125533 P\n0.312362 0.004854 0.057777 P\n0.532760 0.770907 0.375313 P\n0.032760 0.729093 0.624687 P\n0.535747 0.741167 0.874467 P\n0.821437 0.991580 0.769047 P\n0.970848 0.274445 0.123137 P\n0.538395 0.746385 0.125408 P\n0.961605 0.253615 0.625408 P\n0.837732 0.505949 0.187798 Cl\n0.162268 0.005949 0.312202 Cl\n0.836044 0.003920 0.035500 Cl\n0.663956 0.996080 0.535500 Cl\n0.336044 0.496080 0.964500 Cl\n0.337732 0.994051 0.812202 Cl\n0.163956 0.503920 0.464500 Cl\n0.662268 0.494051 0.687798 Cl\n0.450416 0.684311 0.822822 O\n0.439014 0.801040 0.920146 O\n0.302394 0.690715 0.479744 O\n0.796868 0.980249 0.850677 O\n0.874684 0.316878 0.577685 O\n0.945213 0.705946 0.419683 O\n0.703132 0.019751 0.350677 O\n0.566190 0.208403 0.166415 O\n0.440988 0.830901 0.423297 O\n0.127632 0.826438 0.426892 O\n0.624688 0.682638 0.923275 O\n0.259552 0.688273 0.006736 O\n0.864957 0.197363 0.331426 O\n0.639815 0.803522 0.168345 O\n0.479419 0.495699 0.248408 O\n0.625316 0.683122 0.077685 O\n0.531340 0.533378 0.442270 O\n0.219050 0.439001 0.261444 O\n0.197852 0.200831 0.232191 O\n0.875312 0.317362 0.423275 O\n0.054787 0.205946 0.080317 O\n0.940988 0.669099 0.576703 O\n0.560986 0.301040 0.579854 O\n0.291328 0.926631 0.524390 O\n0.694011 0.327093 0.260274 O\n0.298864 0.929200 0.001453 O\n0.444156 0.803613 0.077467 O\n0.135043 0.697363 0.168574 O\n0.072312 0.335695 0.162518 O\n0.124688 0.817362 0.076725 O\n0.798864 0.570800 0.998547 O\n0.791327 0.573369 0.475610 O\n0.697852 0.299169 0.767809 O\n0.572312 0.164305 0.837482 O\n0.780950 0.939001 0.238556 O\n0.860185 0.196478 0.668345 O\n0.066190 0.291597 0.833585 O\n0.805989 0.672907 0.760274 O\n0.882478 0.172955 0.822876 O\n0.927688 0.835695 0.337482 O\n0.375312 0.182638 0.576725 O\n0.433810 0.708403 0.333585 O\n0.445213 0.794054 0.580317 O\n0.617848 0.778958 0.678001 O\n0.125316 0.816878 0.922315 O\n0.059012 0.169099 0.923297 O\n0.520581 0.995699 0.251592 O\n0.055844 0.196387 0.577467 O\n0.139815 0.696478 0.831655 O\n0.979419 0.004301 0.751592 O\n0.244436 0.018414 0.632704 O\n0.296868 0.519751 0.149323 O\n0.117522 0.672955 0.677124 O\n0.933810 0.791597 0.666415 O\n0.719050 0.060999 0.738556 O\n0.755564 0.518414 0.867296 O\n0.427688 0.664305 0.662518 O\n0.744436 0.481586 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O\n0.554564 0.190270 0.324145 O\n0.194011 0.172907 0.739726 O\n0.372368 0.173562 0.926892 O\n0.770288 0.909934 0.725889 O\n0.697606 0.190715 0.020256 O\n0.305989 0.827093 0.239726 O\n0.197606 0.309285 0.979744 O\n0.882152 0.221042 0.178001 O\n0.255564 0.981586 0.132704 O\n0.049584 0.315689 0.322822 O\n0.368416 0.214553 0.079042 O\n0.759552 0.811727 0.993264 O\n0.060986 0.198960 0.420146 O\n0.968660 0.466622 0.942270 O\n0.382152 0.278958 0.821999 O\n0.740448 0.188273 0.493264 O\n0.549584 0.184311 0.677178 O\n0.939014 0.698960 0.079854 O\n0.617522 0.827045 0.322876 O\n0.554787 0.294054 0.919683 O\n0.950416 0.815689 0.177178 O\n",
"nsites": 180,
"nelements": 6,
"elements": [
"Ba",
"Li",
"Mo",
"P",
"Cl",
"O"
],
"chemical_system": "Ba-Cl-Li-Mo-O-P",
"density": 3.675849729936488,
"density_atomic": 0.0657799493649361,
"volume": 2736.3961471206107,
"volume_molar": 9.154979318378881,
"formula_full": "Ba12 Li8 Mo16 P24 Cl8 O112",
"formula_reduced": "Ba3Li2Mo4P6(ClO14)2",
"formula_anonymous": "A2B2C3D4E6F28",
"energy": -1386.49593043,
"energy_per_atom": -7.702755169055556,
"energy_above_hull": null,
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"energy_uncorrected": -1253.40793043,
"band_gap": 2.1138,
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"updated_at": "2021-11-28T01:36:13.407000Z",
"spacegroup": 19
},
{
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