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{
"count": 146323,
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"results": [
{
"id": "mp-1076877",
"created_at": "2022-09-04T14:47:11.257676Z",
"structure_string": "Sr8 Ca24 Ti4 Mn28 O80\n1.0\n0.000251 0.010149 10.947834\n11.182847 0.007996 0.000337\n-5.579896 15.448143 -5.459926\nSr Ca Ti Mn O\n8 24 4 28 80\ndirect\n0.310573 0.561402 0.610112 Sr\n0.807246 0.060456 0.608412 Sr\n0.201126 0.440424 0.890505 Sr\n0.057447 0.297341 0.607920 Sr\n0.060005 0.800552 0.609526 Sr\n0.560686 0.301280 0.610711 Sr\n0.447174 0.202832 0.889107 Sr\n0.946388 0.198378 0.385675 Sr\n0.305390 0.068222 0.113032 Ca\n0.306698 0.061414 0.602307 Ca\n0.310331 0.566507 0.111820 Ca\n0.804596 0.067441 0.109920 Ca\n0.802916 0.562543 0.110889 Ca\n0.804051 0.564286 0.605089 Ca\n0.201248 0.434855 0.393081 Ca\n0.198423 0.933411 0.392062 Ca\n0.194815 0.936571 0.892365 Ca\n0.698473 0.434805 0.392748 Ca\n0.695407 0.430430 0.891947 Ca\n0.699598 0.933318 0.391480 Ca\n0.695675 0.941475 0.889385 Ca\n0.057328 0.295769 0.112696 Ca\n0.058003 0.792435 0.111034 Ca\n0.555392 0.296290 0.111529 Ca\n0.551630 0.790864 0.111213 Ca\n0.558094 0.792771 0.605438 Ca\n0.449887 0.206915 0.392196 Ca\n0.448680 0.705172 0.391787 Ca\n0.438517 0.704017 0.890979 Ca\n0.949741 0.207016 0.892250 Ca\n0.948724 0.705721 0.391614 Ca\n0.950612 0.707448 0.891205 Ca\n0.007355 0.001725 0.002260 Ti\n0.006080 0.500830 0.002005 Ti\n0.505958 0.001384 0.002961 Ti\n0.752352 0.749828 0.997501 Ti\n0.004506 0.997780 0.497146 Mn\n0.003020 0.500093 0.496603 Mn\n0.503506 0.997723 0.496956 Mn\n0.507998 0.501440 0.002144 Mn\n0.505385 0.501327 0.497968 Mn\n0.255954 0.251448 0.003163 Mn\n0.255359 0.248239 0.496514 Mn\n0.256360 0.753476 0.003299 Mn\n0.256610 0.749361 0.497446 Mn\n0.756964 0.249968 0.001983 Mn\n0.753686 0.249689 0.497426 Mn\n0.754190 0.747455 0.496270 Mn\n0.113841 0.089316 0.248054 Mn\n0.107605 0.093274 0.751798 Mn\n0.111026 0.593737 0.250923 Mn\n0.103800 0.598816 0.747509 Mn\n0.607560 0.090371 0.249777 Mn\n0.605380 0.092892 0.745106 Mn\n0.610389 0.591823 0.250317 Mn\n0.616374 0.603292 0.754002 Mn\n0.357025 0.404146 0.252258 Mn\n0.368229 0.406773 0.751082 Mn\n0.356799 0.904045 0.253260 Mn\n0.368005 0.906126 0.750084 Mn\n0.856997 0.407505 0.251977 Mn\n0.859476 0.409886 0.752188 Mn\n0.856189 0.895669 0.245589 Mn\n0.859001 0.901691 0.750873 Mn\n0.127914 0.118558 0.489997 O\n0.123365 0.120819 0.986147 O\n0.122024 0.620770 0.484756 O\n0.121697 0.626022 0.990354 O\n0.619785 0.117389 0.483635 O\n0.629689 0.117374 0.990803 O\n0.621779 0.617524 0.483980 O\n0.626762 0.623301 0.985653 O\n0.139246 0.381958 0.018736 O\n0.131867 0.378388 0.504142 O\n0.139683 0.884320 0.015859 O\n0.136086 0.879288 0.505479 O\n0.641798 0.375863 0.014379 O\n0.634046 0.381820 0.506651 O\n0.640897 0.880905 0.018733 O\n0.630334 0.873729 0.506169 O\n0.372038 0.113585 0.485103 O\n0.373579 0.116778 0.991859 O\n0.374633 0.617123 0.484095 O\n0.374822 0.629559 0.994439 O\n0.871545 0.114578 0.486564 O\n0.875778 0.117751 0.989067 O\n0.871120 0.615825 0.483893 O\n0.874659 0.617996 0.988410 O\n0.386166 0.382311 0.017148 O\n0.384542 0.379489 0.505334 O\n0.387022 0.883920 0.013223 O\n0.387499 0.882004 0.511550 O\n0.886161 0.382723 0.012529 O\n0.880789 0.384904 0.507662 O\n0.892640 0.887776 0.019748 O\n0.883482 0.877037 0.503390 O\n0.086325 0.097177 0.128431 O\n0.074173 0.078662 0.633555 O\n0.077391 0.592992 0.128425 O\n0.069701 0.584392 0.629594 O\n0.580524 0.093992 0.129072 O\n0.574300 0.083388 0.628639 O\n0.582825 0.592808 0.129679 O\n0.577946 0.591420 0.628657 O\n0.443788 0.408802 0.366600 O\n0.447437 0.416274 0.873068 O\n0.443294 0.907430 0.367649 O\n0.460025 0.908811 0.874757 O\n0.943553 0.415047 0.366135 O\n0.953646 0.408284 0.874895 O\n0.945264 0.908653 0.362223 O\n0.952143 0.906278 0.874822 O\n0.334731 0.289522 0.141641 O\n0.324563 0.292322 0.628267 O\n0.333805 0.792608 0.142069 O\n0.325733 0.790584 0.626570 O\n0.839031 0.291693 0.141721 O\n0.820350 0.294512 0.627591 O\n0.830736 0.782304 0.131673 O\n0.821284 0.787530 0.626115 O\n0.196981 0.211365 0.368525 O\n0.191654 0.206343 0.862735 O\n0.202493 0.714996 0.370429 O\n0.192046 0.710753 0.860754 O\n0.693548 0.213620 0.369558 O\n0.690847 0.203222 0.859303 O\n0.697084 0.713103 0.369163 O\n0.711569 0.727189 0.876275 O\n0.418833 0.068366 0.250415 O\n0.424107 0.078503 0.741916 O\n0.421448 0.567744 0.249633 O\n0.434490 0.579993 0.758452 O\n0.923125 0.053617 0.239698 O\n0.930197 0.078970 0.756963 O\n0.920238 0.570755 0.249398 O\n0.924063 0.585798 0.750299 O\n0.175379 0.418014 0.251097 O\n0.182713 0.443140 0.749472 O\n0.175172 0.913958 0.250121 O\n0.184979 0.937464 0.759350 O\n0.675076 0.416874 0.250109 O\n0.677552 0.432392 0.760119 O\n0.674900 0.915692 0.249248 O\n0.669635 0.927772 0.749156 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr-Ti",
"density": 4.100046351238652,
"density_atomic": 0.07609414590333995,
"volume": 1892.3926182563212,
"volume_molar": 7.914065778003134,
"formula_full": "Sr8 Ca24 Ti4 Mn28 O80",
"formula_reduced": "Sr2Ca6TiMn7O20",
"formula_anonymous": "AB2C6D7E20",
"energy": -1133.02893397,
"energy_per_atom": -7.868256485902778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1031.36493397,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 115.5408202,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:54.410000Z",
"spacegroup": 1
},
{
"id": "mp-1212196",
"created_at": "2022-09-04T14:41:20.505091Z",
"structure_string": "Rb16 Nb16 Si16 O88\n1.0\n7.443055 0.000000 0.000000\n0.000000 7.443055 0.000000\n0.000000 -0.000000 39.713654\nRb Nb Si O\n16 16 16 88\ndirect\n0.034416 0.034416 0.375000 Rb\n0.965584 0.965584 0.875000 Rb\n0.965584 0.034416 0.625000 Rb\n0.034416 0.965584 0.125000 Rb\n0.019016 0.469381 0.073734 Rb\n0.980984 0.530619 0.573734 Rb\n0.530619 0.019016 0.323734 Rb\n0.980984 0.469381 0.926266 Rb\n0.469381 0.980984 0.823734 Rb\n0.019016 0.530619 0.426266 Rb\n0.469381 0.019016 0.676266 Rb\n0.530619 0.980984 0.176266 Rb\n0.500000 0.374168 0.000000 Rb\n0.500000 0.625832 0.500000 Rb\n0.625832 0.500000 0.250000 Rb\n0.374168 0.500000 0.750000 Rb\n0.275203 0.499822 0.161591 Nb\n0.724797 0.500178 0.661591 Nb\n0.500178 0.275203 0.411591 Nb\n0.724797 0.499822 0.838409 Nb\n0.499822 0.724797 0.911591 Nb\n0.275203 0.500178 0.338409 Nb\n0.499822 0.275203 0.588409 Nb\n0.500178 0.724797 0.088409 Nb\n0.500966 0.230255 0.093818 Nb\n0.499034 0.769745 0.593818 Nb\n0.769745 0.500966 0.343818 Nb\n0.499034 0.230255 0.906182 Nb\n0.230255 0.499034 0.843818 Nb\n0.500966 0.769745 0.406182 Nb\n0.230255 0.500966 0.656182 Nb\n0.769745 0.499034 0.156182 Nb\n0.004914 0.220198 0.209629 Si\n0.995086 0.779802 0.709629 Si\n0.779802 0.004914 0.459629 Si\n0.995086 0.220198 0.790371 Si\n0.220198 0.995086 0.959629 Si\n0.004914 0.779802 0.290371 Si\n0.220198 0.004914 0.540371 Si\n0.779802 0.995086 0.040371 Si\n0.004865 0.214000 0.291410 Si\n0.995135 0.786000 0.791410 Si\n0.786000 0.004865 0.541410 Si\n0.995135 0.214000 0.708590 Si\n0.214000 0.995135 0.041410 Si\n0.004865 0.786000 0.208590 Si\n0.214000 0.004865 0.458590 Si\n0.786000 0.995135 0.958590 Si\n0.296593 0.175704 0.058690 O\n0.703407 0.824296 0.558690 O\n0.824296 0.296593 0.308690 O\n0.703407 0.175704 0.941310 O\n0.175704 0.703407 0.808690 O\n0.296593 0.824296 0.441310 O\n0.175704 0.296593 0.691310 O\n0.824296 0.703407 0.191310 O\n0.323527 0.305472 0.127667 O\n0.676473 0.694528 0.627668 O\n0.694528 0.323527 0.377667 O\n0.676473 0.305472 0.872332 O\n0.305472 0.676473 0.877668 O\n0.323527 0.694528 0.372333 O\n0.305472 0.323527 0.622332 O\n0.694528 0.676473 0.122332 O\n0.007998 0.003782 0.200274 O\n0.992002 0.996218 0.700274 O\n0.996218 0.007998 0.450274 O\n0.992002 0.003782 0.799726 O\n0.003782 0.992002 0.950274 O\n0.007998 0.996218 0.299726 O\n0.003782 0.007998 0.549726 O\n0.996218 0.992002 0.049726 O\n0.242806 0.007754 0.000649 O\n0.757194 0.992246 0.500649 O\n0.992246 0.242806 0.250649 O\n0.757194 0.007754 0.999351 O\n0.007754 0.757194 0.750649 O\n0.242806 0.992246 0.499351 O\n0.007754 0.242806 0.749351 O\n0.992246 0.757194 0.249351 O\n0.693468 0.175795 0.056833 O\n0.306532 0.824205 0.556833 O\n0.824205 0.693468 0.306833 O\n0.306532 0.175795 0.943167 O\n0.175795 0.306532 0.806833 O\n0.693468 0.824205 0.443167 O\n0.175795 0.693468 0.693167 O\n0.824205 0.306532 0.193167 O\n0.694634 0.694634 0.375000 O\n0.305366 0.305366 0.875000 O\n0.305366 0.694634 0.625000 O\n0.694634 0.305366 0.125000 O\n0.494106 0.485725 0.072145 O\n0.505894 0.514275 0.572145 O\n0.514275 0.494106 0.322145 O\n0.505894 0.485725 0.927855 O\n0.485725 0.505894 0.822145 O\n0.494106 0.514275 0.427855 O\n0.485725 0.494106 0.677855 O\n0.514275 0.505894 0.177855 O\n0.322923 0.322923 0.375000 O\n0.677077 0.677077 0.875000 O\n0.677077 0.322923 0.625000 O\n0.322923 0.677077 0.125000 O\n0.392506 0.082438 0.247922 O\n0.607494 0.917562 0.747922 O\n0.917562 0.392506 0.497922 O\n0.607494 0.082438 0.752078 O\n0.082438 0.607494 0.997922 O\n0.392506 0.917562 0.252078 O\n0.082438 0.392506 0.502078 O\n0.917562 0.607494 0.002078 O\n0.188818 0.310103 0.195213 O\n0.811182 0.689897 0.695213 O\n0.689897 0.188818 0.445213 O\n0.811182 0.310103 0.804787 O\n0.310103 0.811182 0.945213 O\n0.188818 0.689897 0.304787 O\n0.310103 0.188818 0.554787 O\n0.689897 0.811182 0.054787 O\n0.012440 0.500893 0.143029 O\n0.987560 0.499107 0.643029 O\n0.499107 0.012440 0.393029 O\n0.987560 0.500893 0.856971 O\n0.500893 0.987560 0.893029 O\n0.012440 0.499107 0.356971 O\n0.500893 0.012440 0.606971 O\n0.499107 0.987560 0.106971 O\n0.188970 0.298050 0.307059 O\n0.811030 0.701950 0.807059 O\n0.701950 0.188970 0.557059 O\n0.811030 0.298050 0.692941 O\n0.298050 0.811030 0.057059 O\n0.188970 0.701950 0.192941 O\n0.298050 0.188970 0.442941 O\n0.701950 0.811030 0.942941 O\n",
"nsites": 136,
"nelements": 4,
"elements": [
"Rb",
"Nb",
"Si",
"O"
],
"chemical_system": "Nb-O-Rb-Si",
"density": 3.555885307001218,
"density_atomic": 0.061815388665345875,
"volume": 2200.099407871919,
"volume_molar": 9.742138470733344,
"formula_full": "Rb16 Nb16 Si16 O88",
"formula_reduced": "Rb2Nb2Si2O11",
"formula_anonymous": "A2B2C2D11",
"energy": -1045.5557099799998,
"energy_per_atom": -7.687909632205881,
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"energy_uncorrected": -1031.38770998,
"band_gap": 0.5318,
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"total_magnetization": 7.9978649,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:14.067000Z",
"spacegroup": 91
},
{
"id": "mp-556437",
"created_at": "2022-09-04T14:48:27.578999Z",
"structure_string": "Gd40 S56 O4\n1.0\n-7.384708 7.384708 9.804177\n7.384708 -7.384708 9.804177\n7.384708 7.384708 -9.804177\nGd S O\n40 56 4\ndirect\n0.064507 0.926255 0.125464 Gd\n0.689044 0.314507 0.638252 Gd\n0.549373 0.699416 0.405099 Gd\n0.885172 0.614828 0.000000 Gd\n0.073745 0.199208 0.138252 Gd\n0.560956 0.699208 0.125464 Gd\n0.894274 0.799373 0.349957 Gd\n0.564507 0.439044 0.138252 Gd\n0.176255 0.814507 0.625464 Gd\n0.294317 0.144274 0.594901 Gd\n0.685493 0.323745 0.374536 Gd\n0.800792 0.939044 0.874536 Gd\n0.449208 0.823745 0.638252 Gd\n0.455683 0.105726 0.905099 Gd\n0.049373 0.644274 0.849957 Gd\n0.200627 0.550584 0.094901 Gd\n0.635172 0.135172 0.770344 Gd\n0.794317 0.199416 0.150043 Gd\n0.364828 0.864828 0.229656 Gd\n0.385172 0.385172 0.270344 Gd\n0.355726 0.205683 0.405099 Gd\n0.800584 0.950627 0.594901 Gd\n0.394274 0.044317 0.094901 Gd\n0.189044 0.550792 0.374536 Gd\n0.676255 0.050792 0.361748 Gd\n0.949416 0.299373 0.905099 Gd\n0.864828 0.635172 0.500000 Gd\n0.573745 0.435493 0.874536 Gd\n0.300792 0.426255 0.861748 Gd\n0.449416 0.544317 0.650043 Gd\n0.949208 0.310956 0.625464 Gd\n0.114828 0.114828 0.729656 Gd\n0.060956 0.935493 0.861748 Gd\n0.955683 0.050584 0.349957 Gd\n0.135172 0.364828 0.500000 Gd\n0.855726 0.450627 0.150043 Gd\n0.185493 0.810956 0.361748 Gd\n0.300584 0.705683 0.849957 Gd\n0.700627 0.605726 0.650043 Gd\n0.614828 0.885172 0.000000 Gd\n0.125000 0.226167 0.601167 S\n0.632659 0.915087 0.641153 S\n0.761130 0.604062 0.107335 S\n0.753273 0.145938 0.657068 S\n0.708915 0.687735 0.332957 S\n0.403795 0.011130 0.657068 S\n0.476066 0.258494 0.141153 S\n0.488870 0.096205 0.342932 S\n0.812265 0.791085 0.667043 S\n0.903795 0.246727 0.392665 S\n0.312265 0.645222 0.021180 S\n0.541085 0.374042 0.478820 S\n0.008494 0.367341 0.282428 S\n0.132659 0.491506 0.717572 S\n0.253273 0.596205 0.607335 S\n0.854778 0.187735 0.978820 S\n0.165087 0.382659 0.141153 S\n0.665087 0.523934 0.782428 S\n0.773833 0.375000 0.898833 S\n0.996727 0.104062 0.842932 S\n0.625000 0.023833 0.898833 S\n0.854062 0.511130 0.607335 S\n0.125958 0.958915 0.521180 S\n0.346205 0.238870 0.842932 S\n0.395938 0.503273 0.157068 S\n0.273833 0.375000 0.398833 S\n0.208915 0.875958 0.021180 S\n0.508494 0.226066 0.641153 S\n0.741506 0.882659 0.217572 S\n0.125000 0.726167 0.101167 S\n0.124042 0.145222 0.332957 S\n0.625000 0.523833 0.398833 S\n0.261130 0.153795 0.157068 S\n0.476167 0.875000 0.101167 S\n0.437735 0.604778 0.478820 S\n0.846205 0.003273 0.107335 S\n0.241506 0.023934 0.858847 S\n0.273934 0.991506 0.358847 S\n0.895222 0.062265 0.521180 S\n0.895938 0.738870 0.892665 S\n0.988870 0.645938 0.392665 S\n0.041085 0.562265 0.167043 S\n0.937735 0.458915 0.832957 S\n0.354062 0.746727 0.342932 S\n0.976066 0.834913 0.217572 S\n0.773934 0.415087 0.282428 S\n0.624042 0.291085 0.978820 S\n0.617341 0.758494 0.782428 S\n0.084913 0.726066 0.717572 S\n0.976167 0.875000 0.601167 S\n0.625958 0.104778 0.167043 S\n0.395222 0.874042 0.832957 S\n0.584913 0.867341 0.358847 S\n0.117341 0.334913 0.858847 S\n0.354778 0.375958 0.667043 S\n0.496727 0.653795 0.892665 S\n0.500000 0.500000 0.000000 O\n0.000000 0.000000 0.000000 O\n0.250000 0.750000 0.500000 O\n0.750000 0.250000 0.500000 O\n",
"nsites": 100,
"nelements": 3,
"elements": [
"Gd",
"S",
"O"
],
"chemical_system": "Gd-O-S",
"density": 6.327754259575231,
"density_atomic": 0.04675867655639125,
"volume": 2138.640512620142,
"volume_molar": 12.879194202037052,
"formula_full": "Gd40 S56 O4",
"formula_reduced": "Gd10S14O",
"formula_anonymous": "AB10C14",
"energy": -1062.40993172,
"energy_per_atom": -10.6240993172,
"energy_above_hull": null,
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"energy_uncorrected": -1031.49393172,
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"updated_at": "2021-11-28T01:39:42.961000Z",
"spacegroup": 142
},
{
"id": "mp-1202769",
"created_at": "2022-09-04T14:48:04.226016Z",
"structure_string": "Rb16 Nb16 Si16 O88\n1.0\n7.439093 0.000000 0.000000\n0.000000 7.439093 0.000000\n0.000000 0.000000 39.690828\nRb Nb Si O\n16 16 16 88\ndirect\n0.012335 0.535114 0.572691 Rb\n0.987665 0.464886 0.072691 Rb\n0.464886 0.012335 0.322691 Rb\n0.535114 0.987665 0.822691 Rb\n0.987665 0.535114 0.427309 Rb\n0.012335 0.464886 0.927309 Rb\n0.535114 0.012335 0.677309 Rb\n0.464886 0.987665 0.177309 Rb\n0.033600 0.033600 0.625000 Rb\n0.966400 0.966400 0.125000 Rb\n0.966400 0.033600 0.375000 Rb\n0.033600 0.966400 0.875000 Rb\n0.629903 0.500000 0.750000 Rb\n0.370097 0.500000 0.250000 Rb\n0.500000 0.629903 0.500000 Rb\n0.500000 0.370097 0.000000 Rb\n0.275156 0.499873 0.661578 Nb\n0.724844 0.500127 0.161578 Nb\n0.500127 0.275156 0.411578 Nb\n0.499873 0.724844 0.911578 Nb\n0.724844 0.499873 0.338422 Nb\n0.275156 0.500127 0.838422 Nb\n0.499873 0.275156 0.588422 Nb\n0.500127 0.724844 0.088422 Nb\n0.769998 0.500045 0.655963 Nb\n0.230002 0.499955 0.155963 Nb\n0.499955 0.769998 0.405963 Nb\n0.500045 0.230002 0.905963 Nb\n0.230002 0.500045 0.344037 Nb\n0.769998 0.499955 0.844037 Nb\n0.500045 0.769998 0.594037 Nb\n0.499955 0.230002 0.094037 Nb\n0.004924 0.779880 0.709554 Si\n0.995076 0.220120 0.209554 Si\n0.220120 0.004924 0.459554 Si\n0.779880 0.995076 0.959554 Si\n0.995076 0.779880 0.290446 Si\n0.004924 0.220120 0.790446 Si\n0.779880 0.004924 0.540446 Si\n0.220120 0.995076 0.040446 Si\n0.005033 0.214575 0.708754 Si\n0.994967 0.785425 0.208754 Si\n0.785425 0.005033 0.458754 Si\n0.214575 0.994967 0.958754 Si\n0.994967 0.214575 0.291246 Si\n0.005033 0.785425 0.791246 Si\n0.214575 0.005033 0.541246 Si\n0.785425 0.994967 0.041246 Si\n0.823922 0.693934 0.693068 O\n0.176078 0.306066 0.193068 O\n0.306066 0.823922 0.443068 O\n0.693934 0.176078 0.943068 O\n0.176078 0.693934 0.306932 O\n0.823922 0.306066 0.806932 O\n0.693934 0.823922 0.556932 O\n0.306066 0.176078 0.056932 O\n0.189466 0.691968 0.694912 O\n0.810534 0.308032 0.194912 O\n0.308032 0.189466 0.444912 O\n0.691968 0.810534 0.944912 O\n0.810534 0.691968 0.305088 O\n0.189466 0.308032 0.805088 O\n0.691968 0.189466 0.555088 O\n0.308032 0.810534 0.055088 O\n0.991440 0.755360 0.750517 O\n0.008560 0.244640 0.250517 O\n0.244640 0.991440 0.500517 O\n0.755360 0.008560 0.000517 O\n0.008560 0.755360 0.249483 O\n0.991440 0.244640 0.749483 O\n0.755360 0.991440 0.499483 O\n0.244640 0.008560 0.999483 O\n0.007824 0.996706 0.700602 O\n0.992176 0.003294 0.200602 O\n0.003294 0.007824 0.450602 O\n0.996706 0.992176 0.950602 O\n0.992176 0.996706 0.299398 O\n0.007824 0.003294 0.799398 O\n0.996706 0.007824 0.549398 O\n0.003294 0.992176 0.049398 O\n0.824453 0.296407 0.691270 O\n0.175547 0.703593 0.191270 O\n0.703593 0.824453 0.441270 O\n0.296407 0.175547 0.941270 O\n0.175547 0.296407 0.308730 O\n0.824453 0.703593 0.808730 O\n0.296407 0.824453 0.558730 O\n0.703593 0.175547 0.058730 O\n0.189298 0.299055 0.693182 O\n0.810702 0.700945 0.193182 O\n0.700945 0.189298 0.443182 O\n0.299055 0.810702 0.943182 O\n0.810702 0.299055 0.306818 O\n0.189298 0.700945 0.806818 O\n0.299055 0.189298 0.556818 O\n0.700945 0.810702 0.056818 O\n0.694981 0.323004 0.622337 O\n0.305019 0.676996 0.122337 O\n0.676996 0.694981 0.372337 O\n0.323004 0.305019 0.872337 O\n0.305019 0.323004 0.377663 O\n0.694981 0.676996 0.877663 O\n0.323004 0.694981 0.627663 O\n0.676996 0.305019 0.127663 O\n0.514393 0.495479 0.677768 O\n0.485607 0.504521 0.177768 O\n0.504521 0.514393 0.427768 O\n0.495479 0.485607 0.927768 O\n0.485607 0.495479 0.322232 O\n0.514393 0.504521 0.822232 O\n0.495479 0.514393 0.572232 O\n0.504521 0.485607 0.072232 O\n0.323809 0.323809 0.625000 O\n0.676191 0.676191 0.125000 O\n0.676191 0.323809 0.375000 O\n0.323809 0.676191 0.875000 O\n0.012790 0.499419 0.642828 O\n0.987210 0.500581 0.142828 O\n0.500581 0.012790 0.392828 O\n0.499419 0.987210 0.892828 O\n0.987210 0.499419 0.357172 O\n0.012790 0.500581 0.857172 O\n0.499419 0.012790 0.607172 O\n0.500581 0.987210 0.107172 O\n0.694440 0.694440 0.625000 O\n0.305560 0.305560 0.125000 O\n0.305560 0.694440 0.375000 O\n0.694440 0.305560 0.875000 O\n0.395091 0.916580 0.749552 O\n0.604909 0.083420 0.249552 O\n0.083420 0.395091 0.499552 O\n0.916580 0.604909 0.999552 O\n0.604909 0.916580 0.250448 O\n0.395091 0.083420 0.750448 O\n0.916580 0.395091 0.500448 O\n0.083420 0.604909 0.000448 O\n",
"nsites": 136,
"nelements": 4,
"elements": [
"Rb",
"Nb",
"Si",
"O"
],
"chemical_system": "Nb-O-Rb-Si",
"density": 3.561721137425281,
"density_atomic": 0.061916838542016024,
"volume": 2196.4945756671996,
"volume_molar": 9.726176112679667,
"formula_full": "Rb16 Nb16 Si16 O88",
"formula_reduced": "Rb2Nb2Si2O11",
"formula_anonymous": "A2B2C2D11",
"energy": -1045.68810758,
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"energy_uncorrected": -1031.52010758,
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"total_magnetization": 7.9987137,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:23.665000Z",
"spacegroup": 95
},
{
"id": "mp-1099913",
"created_at": "2022-09-04T14:47:20.931670Z",
"structure_string": "K20 Na12 Nb24 W8 O80\n1.0\n-0.023589 0.001120 11.580406\n11.747419 -0.031093 -0.023740\n-5.904297 15.699427 -5.777497\nK Na Nb W O\n20 12 24 8 80\ndirect\n0.301588 0.064870 0.115841 K\n0.305172 0.563433 0.106914 K\n0.798703 0.061536 0.106402 K\n0.811454 0.563788 0.117148 K\n0.814229 0.570482 0.619781 K\n0.204111 0.932425 0.390861 K\n0.194472 0.930287 0.880127 K\n0.696366 0.438598 0.388167 K\n0.687471 0.425683 0.882446 K\n0.695588 0.930311 0.384649 K\n0.692203 0.919524 0.876123 K\n0.050188 0.291709 0.108245 K\n0.063047 0.793872 0.112189 K\n0.554604 0.301932 0.115930 K\n0.561275 0.798135 0.116681 K\n0.436338 0.199065 0.385041 K\n0.454363 0.712266 0.398121 K\n0.447525 0.706121 0.887566 K\n0.949710 0.697372 0.385868 K\n0.941347 0.698716 0.879743 K\n0.298606 0.076953 0.604125 Na\n0.303240 0.569362 0.604682 Na\n0.801081 0.069427 0.599991 Na\n0.203696 0.439200 0.405735 Na\n0.196416 0.426613 0.895520 Na\n0.045365 0.278222 0.604182 Na\n0.059982 0.791930 0.608628 Na\n0.551574 0.283536 0.598823 Na\n0.557160 0.791832 0.609346 Na\n0.438359 0.215573 0.894439 Na\n0.956672 0.220485 0.407006 Na\n0.947046 0.216136 0.896411 Na\n0.007029 0.000042 0.502761 Nb\n0.009167 0.503114 0.505257 Nb\n0.507036 0.503041 0.503668 Nb\n0.255356 0.254358 0.503937 Nb\n0.259378 0.752635 0.505778 Nb\n0.746972 0.245306 0.995993 Nb\n0.756466 0.247791 0.499813 Nb\n0.758653 0.752183 0.504255 Nb\n0.092721 0.088329 0.253492 Nb\n0.085106 0.085380 0.746326 Nb\n0.148519 0.582195 0.253218 Nb\n0.135753 0.568274 0.748726 Nb\n0.615487 0.098506 0.249736 Nb\n0.583262 0.080766 0.746378 Nb\n0.606426 0.594594 0.250548 Nb\n0.596159 0.568670 0.743581 Nb\n0.342738 0.423492 0.253994 Nb\n0.333763 0.420070 0.746332 Nb\n0.363557 0.889403 0.251890 Nb\n0.371912 0.926983 0.745517 Nb\n0.877761 0.402746 0.252517 Nb\n0.858625 0.396985 0.745656 Nb\n0.892795 0.931649 0.253465 Nb\n0.876676 0.934279 0.747561 Nb\n0.998470 0.995932 0.995776 W\n0.000990 0.495637 0.996306 W\n0.499794 0.998246 0.995798 W\n0.508956 0.004904 0.509230 W\n0.498423 0.497598 0.995482 W\n0.247746 0.246672 0.996416 W\n0.251236 0.746545 0.994982 W\n0.753042 0.745633 0.998765 W\n0.124360 0.124912 0.499253 O\n0.118151 0.119988 0.990428 O\n0.133455 0.623912 0.501113 O\n0.119507 0.611912 0.980720 O\n0.634757 0.132183 0.501163 O\n0.621591 0.122073 0.989510 O\n0.632223 0.628513 0.504243 O\n0.625936 0.619096 0.995708 O\n0.123415 0.370865 0.996830 O\n0.135155 0.380261 0.511209 O\n0.127249 0.875244 0.002099 O\n0.137004 0.880253 0.513901 O\n0.625597 0.367245 0.998603 O\n0.632505 0.380432 0.510471 O\n0.629603 0.875700 0.002919 O\n0.649716 0.881432 0.522159 O\n0.372090 0.132083 0.500560 O\n0.372429 0.120816 0.988368 O\n0.380953 0.620664 0.501984 O\n0.369865 0.616625 0.986411 O\n0.877631 0.121442 0.491201 O\n0.866840 0.119318 0.986374 O\n0.885452 0.626795 0.502713 O\n0.874088 0.616908 0.992839 O\n0.373968 0.372228 0.995862 O\n0.380866 0.381297 0.509985 O\n0.379743 0.878402 0.005116 O\n0.384784 0.879132 0.520130 O\n0.873050 0.368483 0.000189 O\n0.889354 0.377901 0.512758 O\n0.875905 0.872665 0.998731 O\n0.886679 0.879076 0.506489 O\n0.051769 0.073234 0.136076 O\n0.061817 0.090870 0.635226 O\n0.081314 0.568702 0.134832 O\n0.091725 0.591431 0.642070 O\n0.569267 0.081326 0.131749 O\n0.567279 0.108078 0.644749 O\n0.566484 0.567386 0.131364 O\n0.577267 0.590560 0.639030 O\n0.439306 0.427148 0.367653 O\n0.428502 0.421906 0.857034 O\n0.444615 0.921113 0.371552 O\n0.436563 0.915690 0.854841 O\n0.944383 0.417273 0.372144 O\n0.925246 0.401501 0.860363 O\n0.950187 0.912487 0.361953 O\n0.937972 0.915406 0.854986 O\n0.309739 0.315411 0.137888 O\n0.315617 0.302417 0.636822 O\n0.317918 0.802019 0.130705 O\n0.336814 0.790503 0.643917 O\n0.817441 0.299354 0.129998 O\n0.836642 0.286388 0.634140 O\n0.836878 0.810311 0.141099 O\n0.854289 0.804885 0.645200 O\n0.178771 0.202358 0.369525 O\n0.177356 0.190536 0.858970 O\n0.201544 0.691168 0.373337 O\n0.195038 0.695291 0.855793 O\n0.692886 0.202233 0.370435 O\n0.674765 0.185611 0.860150 O\n0.689501 0.689613 0.375616 O\n0.679402 0.675363 0.859099 O\n0.464812 0.037319 0.251507 O\n0.410703 0.095562 0.747438 O\n0.447708 0.560577 0.254205 O\n0.424143 0.560395 0.736012 O\n0.926687 0.106995 0.266634 O\n0.911707 0.101072 0.746444 O\n0.980137 0.529775 0.251849 O\n0.968135 0.524922 0.748859 O\n0.179758 0.417149 0.265605 O\n0.163324 0.396489 0.747162 O\n0.227339 0.986934 0.255449 O\n0.197516 0.954984 0.734639 O\n0.736850 0.485165 0.255920 O\n0.684784 0.423059 0.731994 O\n0.726863 0.977589 0.253032 O\n0.700396 0.955237 0.735008 O\n",
"nsites": 144,
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"elements": [
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"Na",
"Nb",
"W",
"O"
],
"chemical_system": "K-Na-Nb-O-W",
"density": 4.699277886279302,
"density_atomic": 0.06748886306635656,
"volume": 2133.685373517346,
"volume_molar": 8.923162261718495,
"formula_full": "K20 Na12 Nb24 W8 O80",
"formula_reduced": "K5Na3Nb6(WO10)2",
"formula_anonymous": "A2B3C5D6E20",
"energy": -1122.16374792,
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"updated_at": "2021-11-28T01:38:06.732000Z",
"spacegroup": 1
},
{
"id": "mp-1247679",
"created_at": "2022-09-04T14:43:21.693660Z",
"structure_string": "Sr4 Ca28 Mn24 Al8 O84\n1.0\n10.924900 -0.029268 -0.040388\n-0.039539 15.395705 0.031704\n-0.038973 0.023009 10.845590\nSr Ca Mn Al O\n4 28 24 8 84\ndirect\n0.002389 0.131167 0.492080 Sr\n0.498713 0.358693 0.010501 Sr\n0.229908 0.372124 0.261132 Sr\n0.255831 0.126299 0.248119 Sr\n0.011776 0.119705 0.998268 Ca\n0.010004 0.619104 0.510729 Ca\n0.019469 0.619143 0.997744 Ca\n0.525377 0.129961 0.511656 Ca\n0.522327 0.120884 0.974183 Ca\n0.529068 0.624078 0.495083 Ca\n0.539022 0.627841 0.006499 Ca\n0.493205 0.382169 0.512872 Ca\n0.500092 0.871608 0.979671 Ca\n0.490467 0.873870 0.496855 Ca\n0.975676 0.388688 0.005887 Ca\n0.990130 0.393554 0.499449 Ca\n0.976827 0.877075 0.001422 Ca\n0.979350 0.867446 0.523937 Ca\n0.237058 0.384256 0.740044 Ca\n0.242030 0.886473 0.249374 Ca\n0.233307 0.885833 0.756467 Ca\n0.734532 0.399038 0.257528 Ca\n0.724022 0.385697 0.747714 Ca\n0.739030 0.863739 0.243149 Ca\n0.728389 0.872615 0.750350 Ca\n0.284449 0.120585 0.745304 Ca\n0.264913 0.615241 0.267064 Ca\n0.239302 0.621057 0.730991 Ca\n0.714611 0.124953 0.241734 Ca\n0.736770 0.113736 0.750405 Ca\n0.779194 0.627185 0.256819 Ca\n0.781009 0.628089 0.762379 Ca\n0.006186 0.986632 0.251776 Mn\n0.996942 0.994644 0.761625 Mn\n0.997305 0.502668 0.251012 Mn\n0.004566 0.501908 0.755450 Mn\n0.498493 0.503219 0.245097 Mn\n0.501774 0.504571 0.741355 Mn\n0.253832 0.001676 0.000900 Mn\n0.249496 0.501399 0.500661 Mn\n0.748694 0.997447 -0.000676 Mn\n0.735945 0.996312 0.516144 Mn\n0.750404 0.502430 0.001348 Mn\n0.753738 0.501669 0.501029 Mn\n0.266002 0.736463 0.991101 Mn\n0.245544 0.758453 0.481016 Mn\n0.774270 0.241662 0.981215 Mn\n0.756873 0.250685 0.492458 Mn\n0.758691 0.749622 0.003901 Mn\n0.757496 0.748150 0.507182 Mn\n0.993530 0.261671 0.749170 Mn\n0.003939 0.748430 0.260451 Mn\n0.007861 0.751129 0.760071 Mn\n0.507212 0.250858 0.747891 Mn\n0.510007 0.746124 0.259880 Mn\n0.506606 0.744976 0.753274 Mn\n0.505890 0.979770 0.226101 Al\n0.485992 0.992242 0.743178 Al\n0.225542 0.000304 0.519487 Al\n0.235598 0.495711 0.020642 Al\n0.245085 0.252682 0.945498 Al\n0.278134 0.241970 0.499202 Al\n0.969580 0.262874 0.255261 Al\n0.507085 0.263177 0.281576 Al\n0.131145 0.779458 0.618152 O\n0.529227 0.216361 0.138588 O\n0.627111 0.275433 0.620218 O\n0.606133 0.767734 0.108504 O\n0.601518 0.768945 0.605965 O\n0.378088 0.233167 0.368346 O\n0.392037 0.227944 0.883189 O\n0.407414 0.734334 0.404508 O\n0.416290 0.727099 0.908335 O\n0.860782 0.210984 0.350627 O\n0.897890 0.190889 0.844229 O\n0.906004 0.731242 0.414743 O\n0.907720 0.730745 0.905937 O\n0.107571 0.225082 0.314472 O\n0.153599 0.237131 0.806668 O\n0.173460 0.747086 0.298172 O\n0.148885 0.727588 0.861355 O\n0.629046 0.232187 0.375858 O\n0.640576 0.233793 0.863957 O\n0.662961 0.731361 0.360534 O\n0.658743 0.737352 0.859624 O\n0.379435 0.262006 0.627842 O\n0.919176 0.247742 0.099390 O\n0.906614 0.262114 0.597162 O\n0.871280 0.772944 0.145136 O\n0.861110 0.774685 0.654475 O\n0.364343 0.478952 0.125553 O\n0.360086 0.479834 0.638538 O\n0.363051 0.004504 0.157192 O\n0.349753 0.997882 0.635276 O\n0.856201 0.486657 0.144151 O\n0.861131 0.481958 0.643059 O\n0.851811 0.996501 0.174754 O\n0.857087 0.989282 0.654495 O\n0.129792 0.019722 0.368716 O\n0.146326 0.025643 0.857999 O\n0.139628 0.506869 0.357500 O\n0.179703 0.512904 0.864673 O\n0.571707 0.036985 0.349904 O\n0.641178 0.000492 0.857686 O\n0.642774 0.523675 0.349920 O\n0.635256 0.525345 0.858415 O\n0.391985 0.011961 0.889130 O\n0.391372 0.509430 0.389487 O\n0.898958 0.009638 0.909917 O\n0.895275 0.524488 0.391195 O\n0.896495 0.517241 0.898219 O\n0.101202 0.479837 0.112918 O\n0.113603 0.491473 0.613943 O\n0.110524 0.992220 0.107356 O\n0.094278 0.987515 0.615008 O\n0.609411 0.484241 0.106198 O\n0.615417 0.482966 0.600577 O\n0.609863 0.981037 0.103263 O\n0.593308 0.977580 0.615322 O\n0.982689 0.377091 0.279676 O\n0.013596 0.380550 0.788070 O\n0.011277 0.871368 0.301368 O\n0.022249 0.869519 0.799185 O\n0.508979 0.377387 0.277454 O\n0.500915 0.379227 0.785231 O\n0.491155 0.870651 0.275940 O\n0.466409 0.868251 0.764717 O\n0.510841 0.124326 0.724351 O\n0.478701 0.626534 0.212301 O\n0.465650 0.627120 0.709391 O\n0.999823 0.626314 0.213201 O\n0.001988 0.626566 0.721839 O\n0.205073 0.170085 0.045348 O\n0.231865 0.131387 0.526330 O\n0.240158 0.622202 0.049669 O\n0.230550 0.636979 0.514008 O\n0.738743 0.121676 0.027704 O\n0.743996 0.118258 0.531161 O\n0.749992 0.628573 0.040192 O\n0.746822 0.626949 0.548285 O\n0.207521 0.345587 0.497560 O\n0.245841 0.363396 0.988814 O\n0.272680 0.889559 0.463400 O\n0.271192 0.857123 0.017453 O\n0.765979 0.378960 0.462093 O\n0.761006 0.367181 0.972953 O\n0.763695 0.881130 0.458800 O\n0.764424 0.874971 0.973086 O\n",
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"elements": [
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"density_atomic": 0.08113385639302335,
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"volume_molar": 7.422475681209996,
"formula_full": "Sr4 Ca28 Mn24 Al8 O84",
"formula_reduced": "SrCa7Mn6Al2O21",
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"updated_at": "2021-11-28T01:36:14.251000Z",
"spacegroup": 1
},
{
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},
{
"id": "mp-1247590",
"created_at": "2022-09-04T14:40:37.474951Z",
"structure_string": "Sr4 Ca28 Mn32 O84\n1.0\n11.014219 -0.044711 -0.131589\n-0.059183 15.501537 -0.021457\n-0.128413 -0.013569 10.963002\nSr Ca Mn O\n4 28 32 84\ndirect\n0.003290 0.116795 0.503182 Sr\n0.506983 0.384793 0.986201 Sr\n0.237966 0.384542 0.247026 Sr\n0.230623 0.120721 0.242976 Sr\n0.999699 0.108711 0.003743 Ca\n0.008823 0.622005 0.509005 Ca\n0.016627 0.619738 0.992751 Ca\n0.541609 0.125485 0.477636 Ca\n0.544280 0.129325 0.983373 Ca\n0.530099 0.629891 0.511533 Ca\n0.533175 0.622217 0.974400 Ca\n0.501957 0.379890 0.513043 Ca\n0.515378 0.859587 0.984246 Ca\n0.492296 0.867154 0.508820 Ca\n0.967252 0.387603 0.003776 Ca\n0.958783 0.385840 0.499262 Ca\n0.957840 0.880387 0.000104 Ca\n0.968402 0.873300 0.512502 Ca\n0.233043 0.399501 0.769387 Ca\n0.228310 0.888876 0.271028 Ca\n0.218892 0.871953 0.739262 Ca\n0.762333 0.384035 0.254071 Ca\n0.740531 0.383488 0.754050 Ca\n0.762565 0.868833 0.256972 Ca\n0.739412 0.867438 0.749794 Ca\n0.226891 0.112688 0.749089 Ca\n0.238350 0.624783 0.259790 Ca\n0.267952 0.627729 0.741072 Ca\n0.778748 0.119303 0.249486 Ca\n0.784041 0.122848 0.753894 Ca\n0.781701 0.620909 0.252850 Ca\n0.772454 0.622861 0.758853 Ca\n0.991921 0.994365 0.253078 Mn\n0.993399 0.992646 0.754931 Mn\n0.003339 0.502408 0.250262 Mn\n0.996777 0.499925 0.752151 Mn\n0.507545 0.981868 0.229074 Mn\n0.508423 0.992045 0.735113 Mn\n0.509978 0.493919 0.244913 Mn\n0.495318 0.502408 0.747199 Mn\n0.241598 0.995117 0.012235 Mn\n0.243759 0.999699 0.517952 Mn\n0.253530 0.509879 0.007289 Mn\n0.238318 0.496482 0.511379 Mn\n0.742282 0.999887 0.994654 Mn\n0.744245 0.998418 0.495965 Mn\n0.752882 0.503549 0.000349 Mn\n0.744102 0.503505 0.503694 Mn\n0.265380 0.240927 0.952364 Mn\n0.268785 0.245846 0.472354 Mn\n0.259992 0.753542 0.975039 Mn\n0.248747 0.751051 0.498672 Mn\n0.759182 0.248638 0.003342 Mn\n0.751620 0.249562 0.505478 Mn\n0.754611 0.746485 0.000063 Mn\n0.752921 0.745955 0.505839 Mn\n0.988105 0.253160 0.259529 Mn\n0.997136 0.255525 0.762982 Mn\n0.997441 0.750099 0.263560 Mn\n0.996814 0.749182 0.748763 Mn\n0.522680 0.256570 0.258720 Mn\n0.516845 0.248276 0.748492 Mn\n0.520415 0.749206 0.262928 Mn\n0.502918 0.747773 0.747062 Mn\n0.098585 0.770603 0.606928 O\n0.585154 0.255018 0.100097 O\n0.585049 0.252310 0.590533 O\n0.597410 0.755695 0.108776 O\n0.602297 0.763043 0.602657 O\n0.403223 0.203830 0.354584 O\n0.404537 0.190613 0.850587 O\n0.406059 0.698878 0.362282 O\n0.410227 0.731346 0.898035 O\n0.896015 0.243281 0.413829 O\n0.912574 0.235921 0.922223 O\n0.893335 0.729517 0.407109 O\n0.898424 0.732026 0.901394 O\n0.144144 0.246974 0.336421 O\n0.170274 0.253752 0.793569 O\n0.160036 0.749688 0.335545 O\n0.144926 0.737023 0.847571 O\n0.655834 0.218840 0.350949 O\n0.659997 0.228187 0.853522 O\n0.658606 0.721250 0.354345 O\n0.649443 0.728640 0.854543 O\n0.355779 0.765920 0.644863 O\n0.848149 0.271370 0.153916 O\n0.853295 0.273534 0.651617 O\n0.866079 0.770251 0.140940 O\n0.851701 0.770246 0.647546 O\n0.362299 0.515543 0.162294 O\n0.349004 0.494510 0.646636 O\n0.350595 0.000990 0.161996 O\n0.348892 0.994689 0.669288 O\n0.861089 0.487083 0.142823 O\n0.853267 0.479515 0.643776 O\n0.844979 0.979488 0.139615 O\n0.848456 0.979922 0.643815 O\n0.146965 0.010315 0.370124 O\n0.148782 0.000381 0.863644 O\n0.148586 0.509868 0.357299 O\n0.145998 0.523851 0.859178 O\n0.628150 0.024240 0.339962 O\n0.632917 0.032057 0.842689 O\n0.625200 0.528438 0.365307 O\n0.640883 0.513473 0.856949 O\n0.391697 0.517812 0.897607 O\n0.881270 0.013783 0.386556 O\n0.886424 0.012298 0.894018 O\n0.888074 0.516594 0.389933 O\n0.891824 0.517255 0.895123 O\n0.109896 0.483900 0.105176 O\n0.095883 0.473875 0.614537 O\n0.096022 0.974471 0.118641 O\n0.097699 0.978225 0.620422 O\n0.616083 0.493992 0.109340 O\n0.599724 0.488753 0.609279 O\n0.586632 0.992218 0.076238 O\n0.588158 0.994599 0.579905 O\n0.996536 0.378628 0.279591 O\n0.005946 0.378552 0.796684 O\n0.995848 0.872001 0.293908 O\n0.997543 0.870847 0.791364 O\n0.478967 0.377375 0.290528 O\n0.484960 0.370825 0.758908 O\n0.475279 0.870094 0.291932 O\n0.518194 0.873222 0.778380 O\n0.489461 0.626653 0.719676 O\n0.995170 0.128716 0.217099 O\n0.002269 0.128609 0.732813 O\n0.006396 0.628413 0.217255 O\n0.986910 0.623883 0.716256 O\n0.223729 0.126379 0.016824 O\n0.245488 0.127861 0.538627 O\n0.228997 0.650415 0.051883 O\n0.230197 0.625037 0.523943 O\n0.750815 0.124131 0.036780 O\n0.751223 0.124356 0.538519 O\n0.747708 0.625750 0.036220 O\n0.745689 0.625343 0.546268 O\n0.285908 0.372648 0.483175 O\n0.277632 0.360812 0.998407 O\n0.282055 0.880915 0.474942 O\n0.291757 0.874029 0.992565 O\n0.736771 0.376260 0.467158 O\n0.751227 0.375221 0.970282 O\n0.744399 0.872795 0.465554 O\n0.740718 0.873780 0.964921 O\n",
"nsites": 148,
"nelements": 4,
"elements": [
"Sr",
"Ca",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr",
"density": 4.058966966251043,
"density_atomic": 0.0790809835905667,
"volume": 1871.4992312975533,
"volume_molar": 7.615156623720043,
"formula_full": "Sr4 Ca28 Mn32 O84",
"formula_reduced": "SrCa7Mn8O21",
"formula_anonymous": "AB7C8D21",
"energy": -1143.73988475,
"energy_per_atom": -7.727972194256758,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1032.65588475,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 120.0000025,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:02.601000Z",
"spacegroup": 1
},
{
"id": "mp-728793",
"created_at": "2022-09-04T14:46:09.629406Z",
"structure_string": "Mn2 H60 C16 N52 O36\n1.0\n9.571633 0.000000 0.000000\n-3.227882 12.674210 0.000000\n-3.558342 -5.166530 13.246710\nMn H C N O\n2 60 16 52 36\ndirect\n0.730510 0.667875 0.866277 Mn\n0.269490 0.332125 0.133723 Mn\n0.985390 0.725763 0.832550 H\n0.014610 0.274237 0.167450 H\n0.084006 0.671184 0.710675 H\n0.915994 0.328816 0.289325 H\n0.965476 0.568109 0.594929 H\n0.034524 0.431891 0.405071 H\n0.729033 0.468468 0.571484 H\n0.270967 0.531532 0.428516 H\n0.472256 0.514993 0.749100 H\n0.527744 0.485007 0.250900 H\n0.365660 0.399014 0.590520 H\n0.634340 0.600986 0.409480 H\n0.482197 0.375370 0.515057 H\n0.517803 0.624630 0.484943 H\n0.812278 0.491706 0.881633 H\n0.187722 0.508294 0.118367 H\n0.886362 0.433552 0.014052 H\n0.113638 0.566448 0.985948 H\n0.855299 0.495934 0.126204 H\n0.144701 0.504066 0.873796 H\n0.746843 0.624729 0.143649 H\n0.253157 0.375271 0.856351 H\n0.479382 0.670246 0.911678 H\n0.520618 0.329754 0.088322 H\n0.448640 0.715226 0.065155 H\n0.551360 0.284774 0.934845 H\n0.548856 0.673318 0.155837 H\n0.451144 0.326682 0.844163 H\n0.608906 0.766840 0.754122 H\n0.391094 0.233160 0.245878 H\n0.505290 0.908082 0.794015 H\n0.494710 0.091918 0.205985 H\n0.593415 0.019167 0.912255 H\n0.406585 0.980833 0.087745 H\n0.753114 0.996549 0.037033 H\n0.246886 0.003451 0.962967 H\n0.988157 0.780137 0.014547 H\n0.011843 0.219863 0.985453 H\n0.072188 0.944947 0.150208 H\n0.927812 0.055053 0.849792 H\n0.979708 0.040933 0.151086 H\n0.020292 0.959067 0.848914 H\n0.986872 0.160205 0.403339 H\n0.013128 0.839795 0.596661 H\n0.809499 0.176735 0.397283 H\n0.190501 0.823265 0.602717 H\n0.138945 0.154030 0.545125 H\n0.861055 0.845970 0.454875 H\n0.078923 0.143631 0.647576 H\n0.921077 0.856369 0.352424 H\n0.846021 0.174207 0.647994 H\n0.153979 0.825793 0.352006 H\n0.475070 0.074622 0.396812 H\n0.524930 0.925378 0.603188 H\n0.624033 0.018635 0.387392 H\n0.375967 0.981365 0.612608 H\n0.478608 0.174306 0.556434 H\n0.521392 0.825694 0.443566 H\n0.655207 0.240461 0.659724 H\n0.344793 0.759539 0.340276 H\n0.862172 0.604553 0.702107 C\n0.137828 0.395447 0.297893 C\n0.590831 0.496381 0.657841 C\n0.409169 0.503619 0.342159 C\n0.796126 0.559416 0.014988 C\n0.203874 0.440584 0.985012 C\n0.610276 0.653331 0.028778 C\n0.389724 0.346669 0.971222 C\n0.882847 0.893032 0.027639 C\n0.117153 0.106968 0.972361 C\n0.669189 0.881236 0.891530 C\n0.330811 0.118764 0.108470 C\n0.921904 0.153073 0.524738 C\n0.078096 0.846927 0.475262 C\n0.660688 0.139632 0.525369 C\n0.339312 0.860368 0.474631 C\n0.878740 0.664835 0.795299 N\n0.121260 0.335165 0.204701 N\n0.976033 0.621051 0.663972 N\n0.023967 0.378949 0.336028 N\n0.725696 0.522646 0.637914 N\n0.274304 0.477354 0.362086 N\n0.578510 0.549732 0.744818 N\n0.421490 0.450268 0.255182 N\n0.472336 0.411994 0.583988 N\n0.527664 0.588006 0.416012 N\n0.787853 0.557701 0.923681 N\n0.212147 0.442299 0.076319 N\n0.863833 0.498853 0.058781 N\n0.136167 0.501147 0.941219 N\n0.734744 0.627051 0.072050 N\n0.265256 0.372949 0.927950 N\n0.579972 0.655811 0.937277 N\n0.420028 0.344189 0.062723 N\n0.519659 0.672360 0.084142 N\n0.480341 0.327640 0.915858 N\n0.669147 0.786245 0.828640 N\n0.330853 0.213755 0.171360 N\n0.588259 0.943249 0.863048 N\n0.411741 0.056751 0.136952 N\n0.757284 0.921882 0.992081 N\n0.242716 0.078118 0.007919 N\n0.890276 0.793636 0.981253 N\n0.109724 0.206364 0.018747 N\n0.997269 0.971854 0.108994 N\n0.002731 0.028146 0.891006 N\n0.899088 0.156740 0.433143 N\n0.100912 0.843260 0.566857 N\n0.054523 0.150505 0.577183 N\n0.945477 0.849495 0.422817 N\n0.811416 0.152149 0.570155 N\n0.188584 0.847851 0.429845 N\n0.586868 0.079383 0.428241 N\n0.413132 0.920617 0.571759 N\n0.593548 0.189328 0.585348 N\n0.406452 0.810672 0.414652 N\n0.288006 0.790087 0.920464 N\n0.711994 0.209913 0.079536 N\n0.344726 0.686607 0.603098 N\n0.655274 0.313393 0.396902 N\n0.166553 0.416962 0.689085 N\n0.833447 0.583038 0.310915 N\n0.224188 0.117681 0.372214 N\n0.775812 0.882319 0.627786 N\n0.831665 0.263146 0.833493 N\n0.168335 0.736854 0.166507 N\n0.728418 0.922227 0.257046 N\n0.271582 0.077773 0.742954 N\n0.269873 0.691965 0.862853 O\n0.730127 0.308035 0.137147 O\n0.402983 0.841258 0.000841 O\n0.597017 0.158742 0.999159 O\n0.190133 0.837618 0.897728 O\n0.809867 0.162382 0.102272 O\n0.324340 0.751534 0.676981 O\n0.675660 0.248466 0.323019 O\n0.231629 0.624290 0.523530 O\n0.768371 0.375710 0.476470 O\n0.478966 0.685388 0.607855 O\n0.521034 0.314612 0.392145 O\n0.289939 0.421658 0.753952 O\n0.710061 0.578342 0.246048 O\n0.047415 0.407659 0.712283 O\n0.952585 0.592341 0.287717 O\n0.170885 0.422148 0.605327 O\n0.829115 0.577852 0.394673 O\n0.287134 0.063607 0.319302 O\n0.712866 0.936393 0.680698 O\n0.114745 0.145470 0.331018 O\n0.885255 0.854530 0.668982 O\n0.271291 0.144417 0.468201 O\n0.728709 0.855583 0.531799 O\n0.758078 0.318086 0.794929 O\n0.241922 0.681914 0.205071 O\n0.871351 0.189433 0.779574 O\n0.128649 0.810567 0.220426 O\n0.865262 0.282663 0.927647 O\n0.134738 0.717337 0.072353 O\n0.826860 0.876378 0.239387 O\n0.173140 0.123622 0.760613 O\n0.664376 0.900637 0.320119 O\n0.335624 0.099363 0.679881 O\n0.694729 0.987389 0.213750 O\n0.305271 0.012611 0.786250 O\n",
"nsites": 166,
"nelements": 5,
"elements": [
"Mn",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-Mn-N-O",
"density": 1.7223871578635055,
"density_atomic": 0.10329828761675613,
"volume": 1606.9966291781293,
"volume_molar": 5.8298553625037455,
"formula_full": "Mn2 H60 C16 N52 O36",
"formula_reduced": "MnH30C8(N13O9)2",
"formula_anonymous": "AB8C18D26E30",
"energy": -1061.05656217,
"energy_per_atom": -6.391907001024096,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -1032.98856217,
"band_gap": 1.6095,
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"is_magnetic": true,
"total_magnetization": 1.9792677,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:19.752000Z",
"spacegroup": 2
},
{
"id": "mp-1220926",
"created_at": "2022-09-04T14:42:26.540453Z",
"structure_string": "Rb12 Na12 Sc8 Mo24 O96\n1.0\n11.001908 0.000000 0.000000\n0.000000 12.709525 -0.004895\n0.000000 -0.007251 18.987957\nRb Na Sc Mo O\n12 12 8 24 96\ndirect\n0.775920 0.341965 0.037405 Rb\n0.714943 0.659365 0.034780 Rb\n0.275920 0.658035 0.462595 Rb\n0.214943 0.340635 0.465220 Rb\n0.224080 0.658035 0.962595 Rb\n0.285057 0.340635 0.965220 Rb\n0.724080 0.341965 0.537405 Rb\n0.785057 0.659365 0.534780 Rb\n0.743855 0.000119 0.066670 Rb\n0.243855 0.999881 0.433330 Rb\n0.256145 0.999881 0.933330 Rb\n0.756145 0.000119 0.566670 Rb\n0.499554 0.328984 0.750031 Na\n0.999554 0.671016 0.749969 Na\n0.500446 0.671016 0.249969 Na\n0.000446 0.328984 0.250031 Na\n0.498427 0.992340 0.247321 Na\n0.998427 0.007660 0.252679 Na\n0.501573 0.007660 0.752679 Na\n0.001573 0.992340 0.747321 Na\n0.571046 0.837559 0.900323 Na\n0.071046 0.162441 0.599677 Na\n0.428954 0.162441 0.099677 Na\n0.928954 0.837559 0.400323 Na\n0.250056 0.498979 0.784252 Sc\n0.750056 0.501021 0.715748 Sc\n0.749944 0.501021 0.215748 Sc\n0.249944 0.498979 0.284252 Sc\n0.925235 0.161735 0.899183 Sc\n0.425235 0.838265 0.600817 Sc\n0.074765 0.838265 0.100817 Sc\n0.574765 0.161735 0.399183 Sc\n0.585217 0.143183 0.910804 Mo\n0.923306 0.861929 0.915459 Mo\n0.085217 0.856817 0.589196 Mo\n0.423306 0.138071 0.584541 Mo\n0.414783 0.856817 0.089196 Mo\n0.076694 0.138071 0.084541 Mo\n0.914783 0.143183 0.410804 Mo\n0.576694 0.861929 0.415459 Mo\n0.212730 0.198198 0.790165 Mo\n0.282595 0.801480 0.785275 Mo\n0.712730 0.801802 0.709835 Mo\n0.782595 0.198520 0.714725 Mo\n0.787270 0.801802 0.209835 Mo\n0.717405 0.198520 0.214725 Mo\n0.287270 0.198198 0.290165 Mo\n0.217405 0.801480 0.285275 Mo\n0.453324 0.533346 0.620967 Mo\n0.046441 0.472122 0.621453 Mo\n0.953324 0.466654 0.879033 Mo\n0.546441 0.527878 0.878547 Mo\n0.546676 0.466654 0.379033 Mo\n0.953559 0.527878 0.378547 Mo\n0.046676 0.533346 0.120967 Mo\n0.453559 0.472122 0.121453 Mo\n0.400306 0.451691 0.553282 O\n0.101085 0.553098 0.553162 O\n0.900306 0.548309 0.946718 O\n0.601085 0.446902 0.946838 O\n0.599694 0.548309 0.446718 O\n0.898915 0.446902 0.446838 O\n0.099694 0.451691 0.053282 O\n0.398915 0.553098 0.053162 O\n0.483715 0.165875 0.982159 O\n0.021956 0.837330 0.991422 O\n0.983715 0.834125 0.517841 O\n0.521956 0.162670 0.508578 O\n0.516285 0.834125 0.017841 O\n0.978044 0.162670 0.008578 O\n0.016285 0.165875 0.482159 O\n0.478044 0.837330 0.491422 O\n0.748420 0.151348 0.938902 O\n0.772291 0.850282 0.945725 O\n0.248420 0.848652 0.561098 O\n0.272291 0.149718 0.554275 O\n0.251580 0.848652 0.061098 O\n0.227709 0.149718 0.054275 O\n0.751580 0.151348 0.438902 O\n0.727709 0.850282 0.445725 O\n0.616429 0.513819 0.632284 O\n0.880322 0.486790 0.633531 O\n0.116429 0.486181 0.867716 O\n0.380322 0.513210 0.866469 O\n0.383571 0.486181 0.367716 O\n0.119678 0.513210 0.366469 O\n0.883571 0.513819 0.132284 O\n0.619678 0.486790 0.133531 O\n0.419244 0.668037 0.597683 O\n0.082566 0.342901 0.597204 O\n0.919244 0.331963 0.902317 O\n0.582566 0.657099 0.902796 O\n0.580756 0.331963 0.402317 O\n0.917434 0.657099 0.402796 O\n0.080756 0.668037 0.097683 O\n0.417434 0.342901 0.097204 O\n0.551206 0.015753 0.877698 O\n0.948461 0.997426 0.884187 O\n0.051206 0.984247 0.622302 O\n0.448461 0.002574 0.615813 O\n0.448794 0.984247 0.122302 O\n0.051539 0.002574 0.115813 O\n0.948794 0.015753 0.377698 O\n0.551539 0.997426 0.384187 O\n0.383411 0.497827 0.704070 O\n0.117656 0.504230 0.706113 O\n0.883411 0.502173 0.795930 O\n0.617656 0.495770 0.793887 O\n0.616589 0.502173 0.295930 O\n0.882344 0.495770 0.293887 O\n0.116589 0.497827 0.204070 O\n0.382344 0.504230 0.206113 O\n0.117016 0.180285 0.868480 O\n0.366784 0.817646 0.863786 O\n0.617016 0.819715 0.631520 O\n0.866784 0.182354 0.636214 O\n0.882984 0.819715 0.131520 O\n0.633216 0.182354 0.136214 O\n0.382984 0.180285 0.368480 O\n0.133216 0.817646 0.363786 O\n0.334133 0.107603 0.795684 O\n0.161877 0.891859 0.793747 O\n0.834133 0.892397 0.704316 O\n0.661877 0.108141 0.706253 O\n0.665867 0.892397 0.204316 O\n0.838123 0.108141 0.206253 O\n0.165867 0.107603 0.295684 O\n0.338123 0.891859 0.293747 O\n0.125573 0.165337 0.716295 O\n0.374996 0.833918 0.707984 O\n0.625573 0.834663 0.783705 O\n0.874996 0.166082 0.792016 O\n0.874427 0.834663 0.283705 O\n0.625004 0.166082 0.292016 O\n0.374427 0.165337 0.216295 O\n0.125004 0.833918 0.207984 O\n0.272650 0.334108 0.787298 O\n0.224559 0.666117 0.786527 O\n0.772650 0.665892 0.712702 O\n0.724559 0.333883 0.713473 O\n0.727350 0.665892 0.212702 O\n0.775441 0.333883 0.213473 O\n0.227350 0.334108 0.287298 O\n0.275441 0.666117 0.286527 O\n0.555105 0.237076 0.844616 O\n0.947500 0.768055 0.848598 O\n0.055105 0.762924 0.655384 O\n0.447500 0.231945 0.651402 O\n0.444895 0.762924 0.155384 O\n0.052500 0.231945 0.151402 O\n0.944895 0.237076 0.344616 O\n0.552500 0.768055 0.348598 O\n",
"nsites": 152,
"nelements": 5,
"elements": [
"Rb",
"Na",
"Sc",
"Mo",
"O"
],
"chemical_system": "Mo-Na-O-Rb-Sc",
"density": 3.439599655203093,
"density_atomic": 0.05724902353599573,
"volume": 2655.067119257133,
"volume_molar": 10.519202578561949,
"formula_full": "Rb12 Na12 Sc8 Mo24 O96",
"formula_reduced": "Rb3Na3Sc2(MoO4)6",
"formula_anonymous": "A2B3C3D6E24",
"energy": -1175.8240155,
"energy_per_atom": -7.735684312500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1033.0240155,
"band_gap": 3.4467,
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"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:44.113000Z",
"spacegroup": 14
},
{
"id": "mp-601211",
"created_at": "2022-09-04T14:44:56.467022Z",
"structure_string": "Sb8 H96 C40 N24 Cl32\n1.0\n10.125822 0.000000 0.000000\n0.000000 15.604420 0.000000\n0.000000 5.188086 16.678853\nSb H C N Cl\n8 96 40 24 32\ndirect\n0.533055 0.734856 0.667293 Sb\n0.145870 0.216478 0.830929 Sb\n0.033055 0.765144 0.332707 Sb\n0.645870 0.283522 0.169071 Sb\n0.354130 0.716478 0.830929 Sb\n0.466945 0.265144 0.332707 Sb\n0.854130 0.783522 0.169071 Sb\n0.966945 0.234856 0.667293 Sb\n0.814877 0.335749 0.352956 H\n0.341839 0.391359 0.511069 H\n0.621755 0.073776 0.843648 H\n0.378245 0.926224 0.156352 H\n0.459706 0.969224 0.585508 H\n0.005631 0.113186 0.416723 H\n0.924654 0.803604 0.664672 H\n0.662359 0.995900 0.790596 H\n0.182236 0.706512 0.170232 H\n0.040294 0.469224 0.585508 H\n0.096179 0.659466 0.736755 H\n0.837641 0.495900 0.790596 H\n0.216998 0.877875 0.978999 H\n0.795721 0.534831 0.514387 H\n0.648988 0.769509 0.935320 H\n0.989965 0.985654 0.206363 H\n0.481853 0.393293 0.682759 H\n0.841839 0.108641 0.488931 H\n0.575346 0.303604 0.664672 H\n0.817764 0.293488 0.829768 H\n0.292696 0.470371 0.019255 H\n0.597453 0.422370 0.835902 H\n0.851012 0.269509 0.935320 H\n0.903821 0.340534 0.263245 H\n0.314366 0.732189 0.098286 H\n0.642508 0.093161 0.972579 H\n0.489060 0.186154 0.643405 H\n0.317764 0.206512 0.170232 H\n0.673363 0.962506 0.399479 H\n0.596179 0.840534 0.263245 H\n0.716998 0.622125 0.021001 H\n0.010035 0.014346 0.793637 H\n0.348777 0.500893 0.525638 H\n0.351012 0.230491 0.064680 H\n0.162359 0.504100 0.209404 H\n0.848777 0.999107 0.474362 H\n0.424654 0.696396 0.335328 H\n0.685123 0.835749 0.352956 H\n0.158161 0.891359 0.511069 H\n0.602336 0.044785 0.315124 H\n0.682236 0.793488 0.829768 H\n0.185123 0.664251 0.647044 H\n0.632580 0.496803 0.738394 H\n0.651223 0.499107 0.474362 H\n0.792696 0.029629 0.980745 H\n0.494369 0.613186 0.416723 H\n0.658161 0.608641 0.488931 H\n0.173363 0.537494 0.600521 H\n0.402547 0.577630 0.164098 H\n0.142508 0.406839 0.027421 H\n0.314877 0.164251 0.647044 H\n0.897664 0.544785 0.315124 H\n0.171540 0.538369 0.102767 H\n0.489965 0.514346 0.793637 H\n0.704279 0.034831 0.514387 H\n0.540294 0.030776 0.414492 H\n0.326637 0.037494 0.600521 H\n0.010940 0.686154 0.643405 H\n0.102336 0.455215 0.684876 H\n0.867420 0.996803 0.738394 H\n0.685634 0.267811 0.901714 H\n0.337641 0.004100 0.209404 H\n0.295721 0.965169 0.485613 H\n0.397664 0.955215 0.684876 H\n0.783002 0.122125 0.021001 H\n0.357492 0.906839 0.027421 H\n0.204279 0.465169 0.485613 H\n0.828460 0.461631 0.897233 H\n0.185634 0.232189 0.098286 H\n0.148988 0.730491 0.064680 H\n0.994369 0.886814 0.583277 H\n0.328460 0.038369 0.102767 H\n0.505631 0.386814 0.583277 H\n0.989060 0.313846 0.356595 H\n0.981853 0.106707 0.317241 H\n0.403821 0.159466 0.736755 H\n0.075346 0.196396 0.335328 H\n0.207304 0.970371 0.019255 H\n0.510940 0.813846 0.356595 H\n0.367420 0.503197 0.261606 H\n0.671540 0.961631 0.897233 H\n0.959706 0.530776 0.414492 H\n0.518147 0.606707 0.317241 H\n0.902547 0.922370 0.835902 H\n0.878245 0.573776 0.843648 H\n0.097453 0.077630 0.164098 H\n0.151223 0.000893 0.525638 H\n0.283002 0.377875 0.978999 H\n0.018147 0.893293 0.682759 H\n0.857492 0.593161 0.972579 H\n0.826637 0.462506 0.399479 H\n0.814366 0.767811 0.901714 H\n0.510035 0.485654 0.206363 H\n0.132580 0.003197 0.261606 H\n0.121755 0.426224 0.156352 H\n0.707304 0.529629 0.980745 H\n0.187387 0.481856 0.157131 C\n0.248800 0.903305 0.028404 C\n0.748941 0.176307 0.343163 C\n0.788800 0.253121 0.889906 C\n0.312613 0.981856 0.157131 C\n0.285881 0.442479 0.528529 C\n0.863200 0.128010 0.840923 C\n0.251200 0.403305 0.028404 C\n0.214119 0.942479 0.528529 C\n0.211200 0.746879 0.110094 C\n0.871182 0.529768 0.378245 C\n0.395545 0.193934 0.672330 C\n0.248941 0.323693 0.656837 C\n0.510583 0.652704 0.353982 C\n0.371182 0.970232 0.621755 C\n0.895545 0.306066 0.327670 C\n0.989417 0.152704 0.353982 C\n0.628818 0.029768 0.378245 C\n0.751059 0.676307 0.343163 C\n0.128818 0.470232 0.621755 C\n0.687387 0.018144 0.842869 C\n0.751200 0.096695 0.971596 C\n0.907163 0.992579 0.798181 C\n0.010583 0.847296 0.646018 C\n0.812613 0.518144 0.842869 C\n0.251059 0.823693 0.656837 C\n0.748800 0.596695 0.971596 C\n0.592837 0.492579 0.798181 C\n0.604455 0.806066 0.327670 C\n0.489417 0.347296 0.646018 C\n0.092837 0.007421 0.201819 C\n0.136800 0.871990 0.159077 C\n0.288800 0.246879 0.110094 C\n0.714119 0.557521 0.471471 C\n0.711200 0.753121 0.889906 C\n0.407163 0.507421 0.201819 C\n0.636800 0.628010 0.840923 C\n0.104455 0.693934 0.672330 C\n0.785881 0.057521 0.471471 C\n0.363200 0.371990 0.159077 C\n0.272440 0.908322 0.608187 N\n0.627733 0.709905 0.343190 N\n0.174661 0.952720 0.165787 N\n0.151480 0.274278 0.703702 N\n0.539411 0.677814 0.793906 N\n0.199978 0.841891 0.103382 N\n0.674661 0.547280 0.834213 N\n0.300022 0.341891 0.103382 N\n0.772440 0.591678 0.391813 N\n0.348520 0.774278 0.703702 N\n0.372267 0.290095 0.656810 N\n0.127733 0.790095 0.656810 N\n0.848520 0.725722 0.296298 N\n0.651480 0.225722 0.296298 N\n0.872267 0.209905 0.343190 N\n0.800022 0.158109 0.896618 N\n0.825339 0.047280 0.834213 N\n0.699978 0.658109 0.896618 N\n0.325339 0.452720 0.165787 N\n0.460589 0.322186 0.206094 N\n0.039411 0.822186 0.206094 N\n0.960589 0.177814 0.793906 N\n0.227560 0.408322 0.608187 N\n0.727560 0.091678 0.391813 N\n0.572178 0.389440 0.366935 Cl\n0.493836 0.183434 0.473016 Cl\n0.404245 0.652579 0.972216 Cl\n0.258748 0.330830 0.354846 Cl\n0.427822 0.610560 0.633065 Cl\n0.338617 0.137150 0.321604 Cl\n0.919586 0.639175 0.155770 Cl\n0.235112 0.070488 0.836912 Cl\n0.080414 0.360825 0.844230 Cl\n0.904245 0.847421 0.027784 Cl\n0.764888 0.929512 0.163088 Cl\n0.580414 0.139175 0.155770 Cl\n0.927822 0.889440 0.366935 Cl\n0.130922 0.759962 0.854417 Cl\n0.095755 0.152579 0.972216 Cl\n0.741252 0.669170 0.645154 Cl\n0.735112 0.429512 0.163088 Cl\n0.072178 0.110560 0.633065 Cl\n0.506164 0.816566 0.526984 Cl\n0.419586 0.860825 0.844230 Cl\n0.661383 0.862850 0.678396 Cl\n0.758748 0.169170 0.645154 Cl\n0.161383 0.637150 0.321604 Cl\n0.630922 0.740038 0.145583 Cl\n0.838617 0.362850 0.678396 Cl\n0.993836 0.316566 0.526984 Cl\n0.241252 0.830830 0.354846 Cl\n0.595755 0.347421 0.027784 Cl\n0.006164 0.683434 0.473016 Cl\n0.264888 0.570488 0.836912 Cl\n0.369078 0.259962 0.854417 Cl\n0.869078 0.240038 0.145583 Cl\n",
"nsites": 200,
"nelements": 5,
"elements": [
"Sb",
"H",
"C",
"N",
"Cl"
],
"chemical_system": "C-Cl-H-N-Sb",
"density": 1.904096573081712,
"density_atomic": 0.0758902345153532,
"volume": 2635.3851885849476,
"volume_molar": 7.93533028123885,
"formula_full": "Sb8 H96 C40 N24 Cl32",
"formula_reduced": "SbH12C5N3Cl4",
"formula_anonymous": "AB3C4D5E12",
"energy": -1062.97190051,
"energy_per_atom": -5.31485950255,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -1033.12390051,
"band_gap": 1.3002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0015418,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:47.191000Z",
"spacegroup": 14
},
{
"id": "mp-704755",
"created_at": "2022-09-04T14:43:10.245400Z",
"structure_string": "Fe12 P4 W4 C60 Br4 O60\n1.0\n28.677058 0.000000 0.000000\n0.000000 9.225003 0.000000\n0.000000 9.097472 9.348294\nFe P W C Br O\n12 4 4 60 4 60\ndirect\n0.542293 0.025524 0.793114 Fe\n0.930074 0.838395 0.220059 Fe\n0.188091 0.979336 0.709802 Fe\n0.811909 0.020664 0.290198 Fe\n0.688091 0.020664 0.790198 Fe\n0.957707 0.025524 0.293114 Fe\n0.311909 0.979336 0.209802 Fe\n0.042293 0.974476 0.706886 Fe\n0.069926 0.161605 0.779941 Fe\n0.457707 0.974476 0.206886 Fe\n0.569926 0.838395 0.720059 Fe\n0.430074 0.161605 0.279941 Fe\n0.614454 0.055452 0.705868 P\n0.885546 0.055452 0.205868 P\n0.114454 0.944548 0.794132 P\n0.385546 0.944548 0.294132 P\n0.159848 0.610321 0.011427 W\n0.340152 0.610321 0.511427 W\n0.840152 0.389679 0.988573 W\n0.659848 0.389679 0.488573 W\n0.404833 0.485575 0.536404 C\n0.517922 0.681181 0.789794 C\n0.592493 0.827813 0.595927 C\n0.092493 0.172187 0.904073 C\n0.395266 0.367773 0.132573 C\n0.747480 0.099308 0.780934 C\n0.962172 0.248153 0.262081 C\n0.169468 0.324372 0.209405 C\n0.537828 0.248153 0.762081 C\n0.433185 0.136772 0.031463 C\n0.811441 0.511632 0.061132 C\n0.983659 0.075775 0.639049 C\n0.669468 0.675628 0.290595 C\n0.867117 0.307086 0.886286 C\n0.687546 0.775318 0.968610 C\n0.095167 0.485575 0.036404 C\n0.688559 0.511632 0.561132 C\n0.812454 0.775318 0.468610 C\n0.330532 0.324372 0.709405 C\n0.604734 0.632227 0.867427 C\n0.312454 0.224682 0.031390 C\n0.161373 0.857637 0.657269 C\n0.104734 0.367773 0.632573 C\n0.017922 0.318819 0.710206 C\n0.202261 0.082766 0.785244 C\n0.226082 0.669653 0.040458 C\n0.407507 0.172187 0.404073 C\n0.904833 0.514425 0.963596 C\n0.016341 0.924225 0.360951 C\n0.907507 0.827813 0.095927 C\n0.311441 0.488368 0.438868 C\n0.037828 0.751847 0.737919 C\n0.247480 0.900692 0.719066 C\n0.895266 0.632227 0.367427 C\n0.726082 0.330347 0.459542 C\n0.752520 0.099308 0.280934 C\n0.702261 0.917234 0.714756 C\n0.462172 0.751847 0.237919 C\n0.982078 0.681181 0.289794 C\n0.187546 0.224682 0.531390 C\n0.933185 0.863228 0.468537 C\n0.516341 0.075775 0.139049 C\n0.482078 0.318819 0.210206 C\n0.566815 0.863228 0.968537 C\n0.132883 0.692914 0.113714 C\n0.483659 0.924225 0.860951 C\n0.773918 0.330347 0.959542 C\n0.252520 0.900692 0.219066 C\n0.273918 0.669653 0.540458 C\n0.838627 0.142363 0.342731 C\n0.661373 0.142363 0.842731 C\n0.595167 0.514425 0.463596 C\n0.367117 0.692914 0.613714 C\n0.797739 0.917234 0.214756 C\n0.188559 0.488368 0.938868 C\n0.338627 0.857637 0.157269 C\n0.066815 0.136772 0.531463 C\n0.297739 0.082766 0.285244 C\n0.830532 0.675628 0.790595 C\n0.632883 0.307086 0.386286 C\n0.980347 0.138783 0.063611 Br\n0.519653 0.138783 0.563611 Br\n0.480347 0.861217 0.436389 Br\n0.019653 0.861217 0.936389 Br\n0.737179 0.311641 0.932552 O\n0.464360 0.614333 0.251036 O\n0.143803 0.785705 0.622137 O\n0.856197 0.214295 0.377863 O\n0.964360 0.385667 0.248964 O\n0.946273 0.135081 0.595780 O\n0.295476 0.405273 0.409715 O\n0.439384 0.398649 0.567206 O\n0.704524 0.594727 0.590285 O\n0.372631 0.501587 0.038492 O\n0.035640 0.614333 0.751036 O\n0.204524 0.405273 0.909715 O\n0.188641 0.383751 0.416625 O\n0.175632 0.158717 0.317494 O\n0.795476 0.594727 0.090285 O\n0.127369 0.501587 0.538492 O\n0.288815 0.155414 0.327534 O\n0.560616 0.601351 0.432794 O\n0.762821 0.311641 0.432552 O\n0.311359 0.383751 0.916625 O\n0.484782 0.581803 0.835935 O\n0.785176 0.146464 0.777089 O\n0.015218 0.581803 0.335935 O\n0.984782 0.418197 0.664065 O\n0.119076 0.728519 0.177336 O\n0.811359 0.616249 0.583375 O\n0.515218 0.418197 0.164065 O\n0.711185 0.844586 0.672466 O\n0.643803 0.214295 0.877863 O\n0.060616 0.398649 0.067206 O\n0.417238 0.239921 0.917798 O\n0.237179 0.688359 0.567448 O\n0.392573 0.188483 0.477898 O\n0.285176 0.853536 0.722911 O\n0.917238 0.760079 0.582202 O\n0.553727 0.135081 0.095780 O\n0.082762 0.239921 0.417798 O\n0.675632 0.841283 0.182506 O\n0.053727 0.864919 0.404220 O\n0.324368 0.158717 0.817494 O\n0.582762 0.760079 0.082202 O\n0.688641 0.616249 0.083375 O\n0.214824 0.853536 0.222911 O\n0.535640 0.385667 0.748964 O\n0.714824 0.146464 0.277089 O\n0.607427 0.811517 0.522102 O\n0.380924 0.728519 0.677336 O\n0.356197 0.785705 0.122137 O\n0.619076 0.271481 0.322664 O\n0.446273 0.864919 0.904220 O\n0.824368 0.841283 0.682506 O\n0.627369 0.498413 0.961508 O\n0.939384 0.601351 0.932794 O\n0.788815 0.844586 0.172466 O\n0.892573 0.811517 0.022102 O\n0.872631 0.498413 0.461508 O\n0.262821 0.688359 0.067448 O\n0.211185 0.155414 0.827534 O\n0.880924 0.271481 0.822664 O\n0.107427 0.188483 0.977898 O\n",
"nsites": 144,
"nelements": 6,
"elements": [
"Fe",
"P",
"W",
"C",
"Br",
"O"
],
"chemical_system": "Br-C-Fe-O-P-W",
"density": 2.369971987508381,
"density_atomic": 0.05822761730889361,
"volume": 2473.053280474962,
"volume_molar": 10.342413168055542,
"formula_full": "Fe12 P4 W4 C60 Br4 O60",
"formula_reduced": "Fe3PWC15BrO15",
"formula_anonymous": "ABCD3E15F15",
"energy": -1121.31237194,
"energy_per_atom": -7.786891471805556,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1033.13237194,
"band_gap": 2.4331,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.2821738,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:05.955000Z",
"spacegroup": 14
}
]
}