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{
"count": 146323,
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{
"id": "mp-686599",
"created_at": "2022-09-04T14:48:30.900367Z",
"structure_string": "Sr2 Nd20 Se24 Cl16 O72\n1.0\n15.646842 0.000000 0.000000\n0.000000 13.411957 0.000000\n0.000000 3.666137 13.051585\nSr Nd Se Cl O\n2 20 24 16 72\ndirect\n0.601558 0.022808 0.833529 Sr\n0.398442 0.522808 0.333529 Sr\n0.008844 0.012808 0.497274 Nd\n0.247375 0.049143 0.463344 Nd\n0.754279 0.250586 0.251163 Nd\n0.410156 0.254924 0.248166 Nd\n0.072426 0.256199 0.235383 Nd\n0.110986 0.195199 0.993964 Nd\n0.109890 0.315427 0.506342 Nd\n0.234338 0.465599 0.001087 Nd\n0.617217 0.474815 0.695639 Nd\n0.991156 0.512808 0.997274 Nd\n0.499675 0.500868 0.981313 Nd\n0.752625 0.549143 0.963344 Nd\n0.889014 0.695199 0.493964 Nd\n0.890110 0.815427 0.006342 Nd\n0.927574 0.756199 0.735383 Nd\n0.589844 0.754924 0.748166 Nd\n0.245721 0.750586 0.751163 Nd\n0.382783 0.974815 0.195639 Nd\n0.765662 0.965599 0.501087 Nd\n0.500325 0.000868 0.481313 Nd\n0.662340 0.986974 0.282902 Se\n0.935994 0.078614 0.209364 Se\n0.234129 0.052126 0.717983 Se\n0.862345 0.297963 0.965892 Se\n0.548421 0.209092 0.085077 Se\n0.704240 0.203236 0.636144 Se\n0.559983 0.289503 0.413770 Se\n0.830718 0.191772 0.526719 Se\n0.728818 0.260782 0.940946 Se\n0.944412 0.423663 0.294266 Se\n0.633780 0.504485 0.192264 Se\n0.765871 0.552126 0.217983 Se\n0.227178 0.359913 0.773623 Se\n0.337660 0.486974 0.782902 Se\n0.064006 0.578614 0.709364 Se\n0.295760 0.703236 0.136144 Se\n0.137655 0.797963 0.465892 Se\n0.451579 0.709092 0.585077 Se\n0.271182 0.760782 0.440946 Se\n0.440017 0.789503 0.913770 Se\n0.169282 0.691772 0.026719 Se\n0.772822 0.859913 0.273623 Se\n0.055588 0.923663 0.794266 Se\n0.366220 0.004485 0.692264 Se\n0.501828 0.972232 0.037480 Cl\n0.749104 0.944614 0.956945 Cl\n0.003792 0.969918 0.022179 Cl\n0.776893 0.336125 0.694408 Cl\n0.318493 0.234482 0.786666 Cl\n0.071108 0.217175 0.791364 Cl\n0.563473 0.246574 0.766140 Cl\n0.739655 0.580100 0.540493 Cl\n0.498172 0.472232 0.537480 Cl\n0.996208 0.469918 0.522179 Cl\n0.250896 0.444614 0.456945 Cl\n0.928892 0.717175 0.291364 Cl\n0.681507 0.734482 0.286666 Cl\n0.436527 0.746574 0.266140 Cl\n0.223107 0.836125 0.194408 Cl\n0.260345 0.080100 0.040493 Cl\n0.480960 0.971201 0.319758 O\n0.316695 0.093351 0.289259 O\n0.750231 0.059734 0.301041 O\n0.963444 0.101223 0.325014 O\n0.385473 0.072168 0.563703 O\n0.127466 0.132523 0.377303 O\n0.633783 0.097943 0.571691 O\n0.031118 0.129642 0.145331 O\n0.628987 0.174567 0.173332 O\n0.101155 0.129630 0.578700 O\n0.460387 0.141262 0.150375 O\n0.870413 0.065923 0.570353 O\n0.370176 0.110352 0.375533 O\n0.869775 0.182459 0.160896 O\n0.766627 0.162707 0.433925 O\n0.530070 0.176390 0.382852 O\n0.180701 0.220554 0.393406 O\n0.020132 0.175704 0.532202 O\n0.034769 0.331970 0.024289 O\n0.192226 0.265745 0.114892 O\n0.516957 0.328665 0.103509 O\n0.793973 0.403989 0.115173 O\n0.872338 0.324789 0.330020 O\n0.345642 0.386429 0.115348 O\n0.478407 0.365467 0.340957 O\n0.646236 0.328708 0.335401 O\n0.037723 0.358776 0.352516 O\n0.172178 0.361052 0.143954 O\n0.975004 0.411851 0.174110 O\n0.706576 0.383997 0.099554 O\n0.870093 0.433072 0.923345 O\n0.325368 0.407833 0.209547 O\n0.099838 0.390818 0.949569 O\n0.432409 0.556188 0.137764 O\n0.588843 0.413200 0.881739 O\n0.614527 0.572168 0.063703 O\n0.365657 0.442396 0.911809 O\n0.366217 0.597943 0.071691 O\n0.519040 0.471201 0.819758 O\n0.898845 0.629630 0.078700 O\n0.683305 0.593351 0.789259 O\n0.129587 0.565923 0.070353 O\n0.249769 0.559734 0.801041 O\n0.036556 0.601223 0.825014 O\n0.872534 0.632523 0.877303 O\n0.968882 0.629642 0.645331 O\n0.371013 0.674567 0.673332 O\n0.539613 0.641262 0.650375 O\n0.629824 0.610352 0.875533 O\n0.130225 0.682459 0.660896 O\n0.233373 0.662707 0.933925 O\n0.469930 0.676390 0.882852 O\n0.819299 0.720554 0.893406 O\n0.979868 0.675704 0.032202 O\n0.965231 0.831970 0.524289 O\n0.807774 0.765745 0.614892 O\n0.483043 0.828665 0.603509 O\n0.206027 0.903989 0.615173 O\n0.127662 0.824789 0.830020 O\n0.654358 0.886429 0.615348 O\n0.129907 0.933072 0.423345 O\n0.521593 0.865467 0.840957 O\n0.900162 0.890818 0.449569 O\n0.353764 0.828708 0.835401 O\n0.962277 0.858776 0.852516 O\n0.411157 0.913200 0.381739 O\n0.827822 0.861052 0.643954 O\n0.634343 0.942396 0.411809 O\n0.024996 0.911851 0.674110 O\n0.293424 0.883997 0.599554 O\n0.674632 0.907833 0.709547 O\n0.567591 0.056188 0.637764 O\n",
"nsites": 134,
"nelements": 5,
"elements": [
"Sr",
"Nd",
"Se",
"Cl",
"O"
],
"chemical_system": "Cl-Nd-O-Se-Sr",
"density": 4.046451405366181,
"density_atomic": 0.04892408282714741,
"volume": 2738.9373955855735,
"volume_molar": 12.309154126152333,
"formula_full": "Sr2 Nd20 Se24 Cl16 O72",
"formula_reduced": "SrNd10Se12(Cl2O9)4",
"formula_anonymous": "AB8C10D12E36",
"energy": -781.4028806,
"energy_per_atom": -5.831364780597015,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -769.8108806,
"band_gap": 0.25,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 2.4208193,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:56.592000Z",
"spacegroup": 7
},
{
"id": "mp-667448",
"created_at": "2022-09-04T14:45:57.919718Z",
"structure_string": "Si48 O96\n1.0\n-10.027903 10.027903 6.809103\n10.027903 -10.027903 6.809103\n10.027903 10.027903 -6.809103\nSi O\n48 96\ndirect\n0.021406 0.950581 0.682900 Si\n0.680690 0.674076 0.383050 Si\n0.070520 0.080055 0.155064 Si\n0.433449 0.585777 0.300835 Si\n0.043030 0.976337 0.311029 Si\n0.035136 0.588887 0.323689 Si\n0.284943 0.132615 0.699165 Si\n0.089346 0.703075 0.756258 Si\n0.416111 0.971962 0.676436 Si\n0.869674 0.719356 0.303040 Si\n0.665308 0.732001 0.688971 Si\n0.673298 0.075217 0.763825 Si\n0.057014 0.589535 0.904355 Si\n0.035198 0.128853 0.471006 Si\n0.291027 0.297640 0.616950 Si\n0.260325 0.583889 0.555850 Si\n0.295525 0.739675 0.323564 Si\n0.288553 0.964864 0.553751 Si\n0.924783 0.688608 0.598081 Si\n0.084544 0.929480 0.009535 Si\n0.661494 0.978594 0.929175 Si\n0.414223 0.715057 0.847672 Si\n0.657848 0.564192 0.528994 Si\n0.924991 0.915456 0.844936 Si\n0.416316 0.566634 0.696960 Si\n0.433366 0.130326 0.849682 Si\n0.435808 0.964802 0.093656 Si\n0.410465 0.314821 0.467479 Si\n0.280644 0.583684 0.150318 Si\n0.919945 0.075009 0.990465 Si\n0.023663 0.334692 0.066693 Si\n0.267999 0.956970 0.933307 Si\n0.265198 0.711447 0.676311 Si\n0.325924 0.708973 0.006614 Si\n0.871147 0.342152 0.906344 Si\n0.267681 0.338506 0.317100 Si\n0.028038 0.704475 0.444150 Si\n0.847341 0.942986 0.532521 Si\n0.666912 0.910654 0.613729 Si\n0.296925 0.053183 0.386271 Si\n0.685179 0.152659 0.095645 Si\n0.702360 0.319310 0.993386 Si\n0.090527 0.326702 0.401919 Si\n0.311392 0.909473 0.236175 Si\n0.867385 0.566551 0.152328 Si\n0.411113 0.734802 0.446249 Si\n0.946817 0.333088 0.243742 Si\n0.049419 0.732319 0.070825 Si\n0.342911 0.300197 0.537146 O\n0.176817 0.689717 0.344115 O\n0.030298 0.214709 0.432294 O\n0.637308 0.574949 0.427805 O\n0.955048 0.563087 0.221717 O\n0.570385 0.089390 0.123160 O\n0.964891 0.060507 0.083922 O\n0.785844 0.799295 0.778622 O\n0.955668 0.652381 0.511916 O\n0.162075 0.058114 0.714345 O\n0.787837 0.396009 0.390767 O\n0.020674 0.007222 0.221378 O\n0.119032 0.035109 0.095616 O\n0.005242 0.397070 0.609233 O\n0.152082 0.688048 0.690076 O\n0.162383 0.998611 0.339539 O\n0.353801 0.071668 0.909591 O\n0.175287 0.802075 0.156695 O\n0.147145 0.209504 0.572195 O\n0.763051 0.805765 0.462854 O\n0.552270 0.837925 0.896039 O\n0.167298 0.823183 0.512899 O\n0.324745 0.251047 0.686998 O\n0.355704 0.333194 0.382710 O\n0.162077 0.444210 0.090409 O\n0.556249 0.044332 0.696714 O\n0.659073 0.822844 0.660461 O\n0.349684 0.429969 0.673962 O\n0.712061 0.024464 0.697687 O\n0.341370 0.733331 0.778283 O\n0.041438 0.609746 0.807109 O\n0.362253 0.675255 0.926301 O\n0.966230 0.447224 0.876840 O\n0.345602 0.832702 0.655885 O\n0.251535 0.639952 0.224085 O\n0.324278 0.650316 0.080285 O\n0.343769 0.447730 0.285655 O\n0.666806 0.049516 0.022509 O\n0.001389 0.340927 0.163772 O\n0.140465 0.443751 0.488084 O\n0.310283 0.654398 0.487101 O\n0.389718 0.599942 0.207716 O\n0.570031 0.243993 0.919715 O\n0.765670 0.958562 0.568307 O\n0.910610 0.033770 0.480995 O\n0.645380 0.018593 0.843305 O\n0.537993 0.847918 0.535965 O\n0.392227 0.182003 0.792284 O\n0.756007 0.675722 0.326038 O\n0.266669 0.044952 0.608039 O\n0.941886 0.656231 0.103961 O\n0.780161 0.001076 0.958446 O\n0.436913 0.658630 0.391961 O\n0.950484 0.972993 0.617290 O\n0.197925 0.354620 0.373213 O\n0.603991 0.994758 0.391828 O\n0.939493 0.023415 0.904384 O\n0.802637 0.234330 0.192891 O\n0.055772 0.059420 0.400975 O\n0.564049 0.637747 0.313002 O\n0.748953 0.435951 0.073699 O\n0.992778 0.214156 0.013451 O\n0.178285 0.219839 0.220915 O\n0.975536 0.673224 0.687597 O\n0.311952 0.002028 0.464035 O\n0.552776 0.429615 0.519005 O\n0.347619 0.859535 0.303286 O\n0.194235 0.657089 0.957286 O\n0.997972 0.462007 0.309924 O\n0.555790 0.646199 0.717867 O\n0.027007 0.644296 0.977491 O\n0.658445 0.654798 0.599025 O\n0.415867 0.027449 0.775915 O\n0.998924 0.957371 0.779085 O\n0.940580 0.341555 0.996353 O\n0.782415 0.598003 0.567706 O\n0.790496 0.362692 0.937641 O\n0.981407 0.824713 0.626787 O\n0.817997 0.610282 0.210224 O\n0.200705 0.979326 0.986549 O\n0.976585 0.880968 0.916078 O\n0.042629 0.821715 0.041554 O\n0.326776 0.014373 0.302313 O\n0.928332 0.837923 0.282133 O\n0.360048 0.584133 0.611583 O\n0.985627 0.287939 0.312403 O\n0.602930 0.212163 0.608172 O\n0.699803 0.236949 0.042714 O\n0.400058 0.607773 0.789776 O\n0.425051 0.852855 0.062359 O\n0.177156 0.837617 0.836228 O\n0.972551 0.748465 0.388417 O\n0.401997 0.969702 0.184412 O\n0.785291 0.217585 0.815588 O\n0.390254 0.197363 0.431693 O\n0.345202 0.944228 0.003647 O\n",
"nsites": 144,
"nelements": 2,
"elements": [
"Si",
"O"
],
"chemical_system": "O-Si",
"density": 1.748562647913141,
"density_atomic": 0.05257658188769893,
"volume": 2738.861957735806,
"volume_molar": 11.454036272009857,
"formula_full": "Si48 O96",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy": -1171.62906281,
"energy_per_atom": -8.136312936180556,
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"energy_uncorrected": -1105.67706281,
"band_gap": 5.482200000000001,
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"updated_at": "2021-11-28T01:37:11.238000Z",
"spacegroup": 82
},
{
"id": "mp-1097376",
"created_at": "2022-09-04T14:39:17.349016Z",
"structure_string": "Ba2 Sr1 Ca1\n1.0\n-7.829504 7.976100 10.955554\n7.829504 -7.976100 10.955554\n7.829504 7.976100 -10.955554\nBa Sr Ca\n2 1 1\ndirect\n0.248774 0.000000 0.248774 Ba\n0.751226 0.000000 0.751226 Ba\n0.500000 0.000000 0.500000 Sr\n0.000000 0.000000 0.000000 Ca\n",
"nsites": 4,
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"elements": [
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"Sr",
"Ca"
],
"chemical_system": "Ba-Ca-Sr",
"density": 0.24413839556478645,
"density_atomic": 0.0014616413324847755,
"volume": 2736.6494851373973,
"volume_molar": 412.0122102569734,
"formula_full": "Ba2 Sr1 Ca1",
"formula_reduced": "Ba2SrCa",
"formula_anonymous": "ABC2",
"energy": -1.36926461,
"energy_per_atom": -0.3423161525,
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"energy_uncorrected": -1.36926461,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 2.2780704,
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"updated_at": "2021-11-28T01:34:40.477000Z",
"spacegroup": 71
},
{
"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 0.367296 O\n0.627632 0.673562 0.573108 O\n0.945436 0.809730 0.824145 O\n0.729712 0.090066 0.225889 O\n0.201136 0.070800 0.501453 O\n0.203132 0.480249 0.649323 O\n0.872368 0.326438 0.073108 O\n0.240448 0.311727 0.506736 O\n0.708673 0.426631 0.975610 O\n0.229712 0.409934 0.774111 O\n0.635043 0.802637 0.831426 O\n0.031340 0.966622 0.557730 O\n0.382478 0.327045 0.177124 O\n0.302148 0.799169 0.732191 O\n0.364957 0.302637 0.668574 O\n0.555844 0.303613 0.422533 O\n0.468660 0.033378 0.057730 O\n0.802148 0.700831 0.267809 O\n0.117848 0.721042 0.321999 O\n0.131584 0.785447 0.579042 O\n0.270288 0.590066 0.274111 O\n0.020581 0.504301 0.748408 O\n0.374684 0.183122 0.422315 O\n0.944156 0.696387 0.922533 O\n0.559012 0.330901 0.076703 O\n0.868416 0.285447 0.920958 O\n0.054564 0.309730 0.675855 O\n0.208672 0.073369 0.024390 O\n0.280950 0.560999 0.761444 O\n0.802394 0.809285 0.520256 O\n0.631584 0.714553 0.420958 O\n0.445436 0.690270 0.175855 O\n0.360185 0.303522 0.331655 O\n0.701136 0.429200 0.498547 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",
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{
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"elements": [
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],
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"formula_full": "Sm22 Hg90",
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"energy": -158.31065831,
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"spacegroup": 216
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{
"id": "mp-1194786",
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"structure_string": "Rb12 Bi8 I36\n1.0\n8.448282 0.000000 0.000000\n0.000000 15.130873 0.000000\n0.000000 14.903654 21.398504\nRb Bi I\n12 8 36\ndirect\n0.476786 0.191857 0.276487 Rb\n0.023214 0.191857 0.776487 Rb\n0.523214 0.808143 0.723513 Rb\n0.976786 0.808143 0.223513 Rb\n0.019851 0.874411 0.438640 Rb\n0.480149 0.874411 0.938640 Rb\n0.980149 0.125589 0.561360 Rb\n0.519851 0.125589 0.061360 Rb\n0.472793 0.541682 0.606445 Rb\n0.027207 0.541682 0.106445 Rb\n0.527207 0.458318 0.393555 Rb\n0.972793 0.458318 0.893555 Rb\n0.993297 0.674656 0.658579 Bi\n0.506703 0.674656 0.158579 Bi\n0.006703 0.325344 0.341421 Bi\n0.493297 0.325344 0.841421 Bi\n0.510040 0.820693 0.342538 Bi\n0.989960 0.820693 0.842538 Bi\n0.489960 0.179307 0.657462 Bi\n0.010040 0.179307 0.157462 Bi\n0.084343 0.740473 0.754208 I\n0.415657 0.740473 0.254208 I\n0.915657 0.259527 0.245792 I\n0.584343 0.259527 0.745792 I\n0.302479 0.313733 0.113235 I\n0.197521 0.313733 0.613235 I\n0.697521 0.686267 0.886765 I\n0.802479 0.686267 0.386765 I\n0.288156 0.788433 0.587113 I\n0.211844 0.788433 0.087113 I\n0.711844 0.211567 0.412887 I\n0.788156 0.211567 0.912887 I\n0.569408 0.910624 0.417733 I\n0.930592 0.910624 0.917733 I\n0.430592 0.089376 0.582267 I\n0.069408 0.089376 0.082267 I\n0.193746 0.976834 0.281237 I\n0.306254 0.976834 0.781237 I\n0.806254 0.023166 0.718763 I\n0.693746 0.023166 0.218763 I\n0.925301 0.594212 0.579295 I\n0.574699 0.594212 0.079295 I\n0.074699 0.405788 0.420705 I\n0.425301 0.405788 0.920705 I\n0.307226 0.643894 0.442706 I\n0.192774 0.643894 0.942706 I\n0.692774 0.356106 0.557294 I\n0.807226 0.356106 0.057294 I\n0.320789 0.445814 0.255162 I\n0.179211 0.445814 0.755162 I\n0.679211 0.554186 0.744838 I\n0.820789 0.554186 0.244838 I\n0.203207 0.126516 0.420834 I\n0.296793 0.126516 0.920834 I\n0.796793 0.873484 0.579166 I\n0.703207 0.873484 0.079166 I\n",
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"elements": [
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],
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"density": 4.410925775751327,
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"formula_full": "Rb12 Bi8 I36",
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},
{
"id": "mp-567352",
"created_at": "2022-09-04T14:45:10.854298Z",
"structure_string": "Ga8 Sb32 Br32\n1.0\n10.399435 0.000000 0.000000\n0.000000 13.918372 0.000000\n0.000000 0.000000 18.888247\nGa Sb Br\n8 32 32\ndirect\n0.022437 0.803353 0.676622 Ga\n0.477563 0.803353 0.176622 Ga\n0.977563 0.303353 0.323378 Ga\n0.007732 0.487656 0.998067 Ga\n0.492268 0.487656 0.498067 Ga\n0.522437 0.303353 0.823378 Ga\n0.507732 0.987656 0.501933 Ga\n0.992268 0.987656 0.001933 Ga\n0.385404 0.597872 0.823228 Sb\n0.203231 0.754552 0.415128 Sb\n0.834884 0.647040 0.299752 Sb\n0.150450 0.356087 0.715922 Sb\n0.056854 0.161696 0.557464 Sb\n0.958387 0.871794 0.427279 Sb\n0.943146 0.661696 0.442536 Sb\n0.452725 0.734326 0.710197 Sb\n0.541613 0.871794 0.927279 Sb\n0.047275 0.734326 0.210197 Sb\n0.556854 0.661696 0.942536 Sb\n0.165116 0.147040 0.700248 Sb\n0.636948 0.390731 0.197323 Sb\n0.458387 0.371794 0.072721 Sb\n0.041613 0.371794 0.572721 Sb\n0.296769 0.754552 0.915128 Sb\n0.703231 0.254552 0.084872 Sb\n0.349550 0.356087 0.215922 Sb\n0.665116 0.647040 0.799752 Sb\n0.614596 0.097872 0.176772 Sb\n0.136948 0.890731 0.302677 Sb\n0.650450 0.856087 0.784078 Sb\n0.334884 0.147040 0.200248 Sb\n0.114596 0.597872 0.323228 Sb\n0.952725 0.234326 0.789803 Sb\n0.443146 0.161696 0.057464 Sb\n0.849550 0.856087 0.284078 Sb\n0.547275 0.234326 0.289803 Sb\n0.363052 0.890731 0.802677 Sb\n0.796769 0.254552 0.584872 Sb\n0.863052 0.390731 0.697323 Sb\n0.885404 0.097872 0.676772 Sb\n0.523214 0.818758 0.499095 Br\n0.817504 0.537168 0.058084 Br\n0.315306 0.887733 0.114667 Br\n0.172354 0.312101 0.387376 Br\n0.182496 0.037168 0.941916 Br\n0.188536 0.556815 0.055924 Br\n0.184694 0.887733 0.614667 Br\n0.920667 0.140774 0.307227 Br\n0.505294 0.046405 0.619713 Br\n0.503683 0.875759 0.289564 Br\n0.579333 0.140774 0.807227 Br\n0.311464 0.556815 0.555924 Br\n0.003683 0.375759 0.210436 Br\n0.684694 0.387733 0.885333 Br\n0.827646 0.812101 0.612624 Br\n0.815306 0.387733 0.385333 Br\n0.005294 0.546405 0.880287 Br\n0.079333 0.640774 0.692773 Br\n0.672354 0.812101 0.112624 Br\n0.811464 0.056815 0.944076 Br\n0.317504 0.037168 0.441916 Br\n0.420667 0.640774 0.192773 Br\n0.976786 0.818758 0.999095 Br\n0.476786 0.318758 0.500905 Br\n0.682496 0.537168 0.558084 Br\n0.023214 0.318758 0.000905 Br\n0.996317 0.875759 0.789564 Br\n0.494706 0.546405 0.380287 Br\n0.496317 0.375759 0.710436 Br\n0.688536 0.056815 0.444076 Br\n0.994706 0.046405 0.119713 Br\n0.327646 0.312101 0.887376 Br\n",
"nsites": 72,
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"elements": [
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],
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N\n0.750000 0.974473 0.467871 N\n0.750000 0.474473 0.032129 N\n0.250000 0.025527 0.532129 N\n0.250000 0.525527 0.967871 N\n0.750000 0.412276 0.707878 Cl\n0.750000 0.912276 0.792122 Cl\n0.250000 0.587724 0.292122 Cl\n0.250000 0.087724 0.207878 Cl\n0.750000 0.660310 0.414923 Cl\n0.750000 0.160310 0.085077 Cl\n0.250000 0.339690 0.585077 Cl\n0.250000 0.839690 0.914923 Cl\n0.750000 0.177196 0.451083 O\n0.750000 0.677196 0.048917 O\n0.250000 0.822804 0.548917 O\n0.250000 0.322804 0.951083 O\n",
"nsites": 208,
"nelements": 7,
"elements": [
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"P",
"H",
"C",
"N",
"Cl",
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],
"chemical_system": "C-Cl-H-N-O-P-Sn",
"density": 1.3654621536703402,
"density_atomic": 0.07612659689243471,
"volume": 2732.290795737259,
"volume_molar": 7.910692196722203,
"formula_full": "Sn8 P4 H128 C44 N12 Cl8 O4",
"formula_reduced": "Sn2PH32C11N3Cl2O",
"formula_anonymous": "ABC2D2E3F11G32",
"energy": -1079.50377036,
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"band_gap": 3.4304,
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"updated_at": "2021-11-28T01:35:15.387000Z",
"spacegroup": 62
},
{
"id": "mp-1195251",
"created_at": "2022-09-04T14:44:12.151984Z",
"structure_string": "Rb16 Ge4 P16 Se48\n1.0\n7.547933 0.000000 0.000000\n0.000000 14.601219 0.000000\n0.000000 0.000000 24.781430\nRb Ge P Se\n16 4 16 48\ndirect\n0.710349 0.529889 0.938541 Rb\n0.289651 0.470111 0.438541 Rb\n0.710349 0.970111 0.438541 Rb\n0.289651 0.029889 0.938541 Rb\n0.807350 0.876273 0.838242 Rb\n0.192650 0.123727 0.338242 Rb\n0.807350 0.623727 0.338242 Rb\n0.192650 0.376273 0.838242 Rb\n0.812186 0.176129 0.713103 Rb\n0.187814 0.823871 0.213103 Rb\n0.812186 0.323871 0.213103 Rb\n0.187814 0.676129 0.713103 Rb\n0.805121 0.334430 0.564287 Rb\n0.194879 0.665570 0.064287 Rb\n0.805121 0.165570 0.064287 Rb\n0.194879 0.834430 0.564287 Rb\n0.657036 0.580079 0.632261 Ge\n0.342964 0.419921 0.132261 Ge\n0.657036 0.919921 0.132261 Ge\n0.342964 0.080079 0.632261 Ge\n0.697521 0.595140 0.779474 P\n0.302479 0.404860 0.279474 P\n0.697521 0.904860 0.279474 P\n0.302479 0.095140 0.779474 P\n0.248999 0.951314 0.744116 P\n0.751001 0.048686 0.244116 P\n0.248999 0.548686 0.244116 P\n0.751001 0.451314 0.744116 P\n0.853925 0.607880 0.500239 P\n0.146075 0.392120 0.000239 P\n0.853925 0.892120 0.000239 P\n0.146075 0.107880 0.500239 P\n0.629048 0.710621 0.516172 P\n0.370952 0.289379 0.016172 P\n0.629048 0.789379 0.016172 P\n0.370952 0.210621 0.516172 P\n0.444285 0.594863 0.819272 Se\n0.555715 0.405137 0.319272 Se\n0.444285 0.905137 0.319272 Se\n0.555715 0.094863 0.819272 Se\n0.927786 0.632518 0.826542 Se\n0.072214 0.367482 0.326542 Se\n0.927786 0.867482 0.326542 Se\n0.072214 0.132518 0.826542 Se\n0.695449 0.691456 0.702913 Se\n0.304551 0.308544 0.202913 Se\n0.695449 0.808544 0.202913 Se\n0.304551 0.191456 0.702913 Se\n0.315840 0.852457 0.804991 Se\n0.684160 0.147543 0.304991 Se\n0.315840 0.647543 0.304991 Se\n0.684160 0.352457 0.804991 Se\n0.989631 0.940679 0.706779 Se\n0.010369 0.059321 0.206779 Se\n0.989631 0.559321 0.206779 Se\n0.010369 0.440679 0.706779 Se\n0.459731 0.945390 0.675651 Se\n0.540269 0.054610 0.175651 Se\n0.459731 0.554610 0.175651 Se\n0.540269 0.445390 0.675651 Se\n0.940855 0.566853 0.587561 Se\n0.059145 0.433147 0.087561 Se\n0.940855 0.933147 0.087561 Se\n0.059145 0.066853 0.587561 Se\n0.762090 0.012386 0.957545 Se\n0.237910 0.987614 0.457545 Se\n0.762090 0.487614 0.457545 Se\n0.237910 0.512386 0.957545 Se\n0.928205 0.317764 0.964140 Se\n0.071795 0.682236 0.464140 Se\n0.928205 0.182236 0.464140 Se\n0.071795 0.817764 0.964140 Se\n0.435861 0.614907 0.565564 Se\n0.564139 0.385093 0.065564 Se\n0.435861 0.885093 0.065564 Se\n0.564139 0.114907 0.565564 Se\n0.512293 0.755158 0.939852 Se\n0.487707 0.244842 0.439852 Se\n0.512293 0.744842 0.439852 Se\n0.487707 0.255158 0.939852 Se\n0.714897 0.820068 0.568846 Se\n0.285103 0.179932 0.068846 Se\n0.714897 0.679932 0.068846 Se\n0.285103 0.320068 0.568846 Se\n",
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"elements": [
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],
"chemical_system": "Ge-P-Rb-Se",
"density": 3.6137893050672867,
"density_atomic": 0.030756419175387562,
"volume": 2731.1371821600073,
"volume_molar": 19.580110173615864,
"formula_full": "Rb16 Ge4 P16 Se48",
"formula_reduced": "Rb4Ge(PSe3)4",
"formula_anonymous": "AB4C4D12",
"energy": -356.36509367,
"energy_per_atom": -4.242441591309524,
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"energy_uncorrected": -333.70909367,
"band_gap": 1.3687,
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"is_magnetic": false,
"total_magnetization": 0.1019076,
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"updated_at": "2021-11-28T01:36:28.480000Z",
"spacegroup": 29
}
]
}