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{
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{
"id": "mp-1233344",
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"structure_string": "Sr2 Mg1 Zn2 Sn2 P4 O16\n1.0\n5.619459 0.612353 -1.092544\n-0.803706 7.745303 -2.621703\n0.008816 -0.302672 9.374442\nSr Mg Zn Sn P O\n2 1 2 2 4 16\ndirect\n0.168821 0.775387 0.051526 Sr\n0.831871 0.201075 0.994270 Sr\n0.205655 0.371846 0.841140 Mg\n0.844537 0.425207 0.428492 Zn\n0.025622 0.686276 0.437821 Zn\n0.592737 0.816303 0.556264 Sn\n0.421099 0.178315 0.452902 Sn\n0.364380 0.429380 0.225618 P\n0.654703 0.555929 0.762574 P\n0.775031 0.969957 0.260428 P\n0.211826 0.027298 0.774291 P\n0.900281 0.522409 0.850053 O\n0.624111 0.389248 0.207050 O\n0.653224 0.743238 0.758540 O\n0.004877 0.152846 0.748327 O\n0.450472 0.530508 0.839404 O\n0.230999 0.873560 0.619540 O\n0.783851 0.157759 0.391343 O\n0.168516 0.962929 0.901157 O\n0.258661 0.284342 0.267067 O\n0.829986 0.983219 0.111499 O\n0.208241 0.441120 0.074788 O\n0.350762 0.609172 0.359747 O\n0.617049 0.429633 0.589015 O\n0.517844 0.910819 0.245621 O\n0.963075 0.844734 0.306671 O\n0.437007 0.144158 0.819854 O\n",
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},
{
"id": "mp-542264",
"created_at": "2022-09-04T14:41:02.217926Z",
"structure_string": "Ba2 Na2 Ce4 C8 O24 F2\n1.0\n2.574139 -4.458540 0.000000\n2.574139 4.458540 0.000000\n0.000000 0.000000 23.187470\nBa Na Ce C O F\n2 2 4 8 24 2\ndirect\n0.000000 0.000000 0.000000 Ba\n0.000000 0.000000 0.500000 Ba\n0.333333 0.666667 0.750000 Na\n0.666667 0.333333 0.250000 Na\n0.333333 0.666667 0.353117 Ce\n0.666667 0.333333 0.853117 Ce\n0.666667 0.333333 0.646883 Ce\n0.333333 0.666667 0.146883 Ce\n0.000000 0.000000 0.677397 C\n0.000000 0.000000 0.177397 C\n0.000000 0.000000 0.322603 C\n0.000000 0.000000 0.822603 C\n0.666667 0.333333 0.432987 C\n0.333333 0.666667 0.932987 C\n0.333333 0.666667 0.567013 C\n0.666667 0.333333 0.067013 C\n0.145182 0.290364 0.676117 O\n0.854818 0.145182 0.176117 O\n0.290364 0.145182 0.176117 O\n0.709636 0.854818 0.676117 O\n0.145182 0.854818 0.676117 O\n0.854818 0.709636 0.323883 O\n0.854818 0.145182 0.323883 O\n0.854818 0.709636 0.176117 O\n0.290364 0.145182 0.323883 O\n0.709636 0.854818 0.823883 O\n0.145182 0.290364 0.823883 O\n0.145182 0.854818 0.823883 O\n0.521109 0.042218 0.434332 O\n0.478891 0.521109 0.934332 O\n0.042218 0.521109 0.934332 O\n0.957782 0.478891 0.434332 O\n0.521109 0.478891 0.434332 O\n0.478891 0.957782 0.565668 O\n0.478891 0.521109 0.565668 O\n0.478891 0.957782 0.934332 O\n0.042218 0.521109 0.565668 O\n0.957782 0.478891 0.065668 O\n0.521109 0.042218 0.065668 O\n0.521109 0.478891 0.065668 O\n0.333333 0.666667 0.250000 F\n0.666667 0.333333 0.750000 F\n",
"nsites": 42,
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"elements": [
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"C",
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"F"
],
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"formula_full": "Ba2 Na2 Ce4 C8 O24 F2",
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},
{
"id": "mp-1196314",
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"structure_string": "Cu2 H48 C18 S6 I2 N12\n1.0\n8.230026 0.000000 0.000000\n1.269376 10.518642 0.000000\n2.189665 4.405824 12.262728\nCu H C S I N\n2 48 18 6 2 12\ndirect\n0.841505 0.603225 0.461449 Cu\n0.158495 0.396775 0.538551 Cu\n0.991240 0.388890 0.734357 H\n0.008760 0.611110 0.265643 H\n0.925662 0.685508 0.802218 H\n0.074338 0.314492 0.197782 H\n0.565006 0.690434 0.366465 H\n0.434994 0.309566 0.633535 H\n0.563732 0.985613 0.139222 H\n0.436268 0.014387 0.860778 H\n0.715527 0.828082 0.506770 H\n0.284473 0.171918 0.493230 H\n0.497819 0.764010 0.767661 H\n0.502181 0.235990 0.232339 H\n0.790187 0.507367 0.887957 H\n0.209813 0.492633 0.112043 H\n0.863219 0.336264 0.909437 H\n0.136781 0.663736 0.090563 H\n0.992812 0.449402 0.924391 H\n0.007188 0.550598 0.075609 H\n0.003010 0.864666 0.583590 H\n0.996990 0.135334 0.416410 H\n0.990197 0.895668 0.709758 H\n0.009803 0.104332 0.290242 H\n0.179867 0.830417 0.653366 H\n0.820133 0.169583 0.346634 H\n0.431072 0.788957 0.165064 H\n0.568928 0.211043 0.834936 H\n0.322396 0.715752 0.298017 H\n0.677604 0.284248 0.701983 H\n0.339391 0.893756 0.242624 H\n0.660609 0.106244 0.757376 H\n0.925790 0.992495 0.121476 H\n0.074210 0.007505 0.878524 H\n0.790434 0.082651 0.023189 H\n0.209566 0.917349 0.976811 H\n0.800966 0.135552 0.136081 H\n0.199034 0.864448 0.863919 H\n0.669713 0.922944 0.690630 H\n0.330287 0.077056 0.309370 H\n0.686132 0.023197 0.550188 H\n0.313868 0.976803 0.449812 H\n0.489453 0.973801 0.623434 H\n0.510547 0.026199 0.376566 H\n0.519642 0.484407 0.830499 H\n0.480358 0.515593 0.169501 H\n0.368791 0.586298 0.885710 H\n0.631209 0.413702 0.114290 H\n0.328168 0.534728 0.777720 H\n0.671832 0.465272 0.222280 H\n0.010161 0.588328 0.691965 C\n0.989839 0.411672 0.308035 C\n0.899495 0.440416 0.876784 C\n0.100505 0.559584 0.123216 C\n0.044570 0.828540 0.664265 C\n0.955430 0.171460 0.335735 C\n0.685402 0.848231 0.258084 C\n0.314598 0.151769 0.741916 C\n0.404081 0.795038 0.247836 C\n0.595919 0.204962 0.752164 C\n0.805226 0.047324 0.109893 C\n0.194774 0.952676 0.890107 C\n0.584154 0.702273 0.638473 C\n0.415846 0.297727 0.361527 C\n0.621532 0.940740 0.613384 C\n0.378468 0.059260 0.386616 C\n0.423427 0.567028 0.810645 C\n0.576573 0.432972 0.189355 C\n0.089119 0.605491 0.558463 S\n0.910881 0.394509 0.441537 S\n0.863322 0.806147 0.320218 S\n0.136678 0.193853 0.679782 S\n0.618007 0.568326 0.592176 S\n0.381993 0.431674 0.407824 S\n0.690904 0.792586 0.935006 I\n0.309096 0.207414 0.064994 I\n0.964085 0.468090 0.762468 N\n0.035915 0.531910 0.237532 N\n0.992232 0.694009 0.727575 N\n0.007768 0.305991 0.272425 N\n0.554394 0.772603 0.297909 N\n0.445606 0.227397 0.702091 N\n0.673511 0.959174 0.170074 N\n0.326489 0.040826 0.829926 N\n0.648562 0.822062 0.580279 N\n0.351438 0.177938 0.419721 N\n0.490144 0.691897 0.734419 N\n0.509856 0.308103 0.265581 N\n",
"nsites": 88,
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"elements": [
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],
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"formula_full": "Cu2 H48 C18 S6 I2 N12",
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},
{
"id": "mp-698354",
"created_at": "2022-09-04T14:41:05.204357Z",
"structure_string": "P6 H36 Os2 C12 S12 O12\n1.0\n5.692451 7.178258 0.000000\n-5.692451 7.178258 0.000000\n0.000000 1.674000 13.067111\nP H Os C S O\n6 36 2 12 12 12\ndirect\n0.648694 0.709834 0.649234 P\n0.290166 0.351306 0.850766 P\n0.351306 0.290166 0.350766 P\n0.709834 0.648694 0.149234 P\n0.066083 0.933917 0.750000 P\n0.933917 0.066083 0.250000 P\n0.696244 0.080452 0.658787 H\n0.919548 0.303756 0.841213 H\n0.303756 0.919548 0.341213 H\n0.080452 0.696244 0.158787 H\n0.596998 0.981698 0.756805 H\n0.018302 0.403002 0.743195 H\n0.403002 0.018302 0.243195 H\n0.981698 0.596998 0.256805 H\n0.524354 0.033094 0.632889 H\n0.966906 0.475646 0.867111 H\n0.475646 0.966906 0.367111 H\n0.033094 0.524354 0.132889 H\n0.889805 0.408583 0.526819 H\n0.591417 0.110195 0.973181 H\n0.110195 0.591417 0.473181 H\n0.408583 0.889805 0.026819 H\n0.689671 0.459192 0.521655 H\n0.540808 0.310329 0.978345 H\n0.310329 0.540808 0.478345 H\n0.459192 0.689671 0.021655 H\n0.769201 0.389402 0.641651 H\n0.610598 0.230799 0.858349 H\n0.230799 0.610598 0.358349 H\n0.389402 0.769201 0.141651 H\n0.071728 0.202744 0.539015 H\n0.797256 0.928272 0.960985 H\n0.928272 0.797256 0.460985 H\n0.202744 0.071728 0.039015 H\n0.144029 0.004460 0.535075 H\n0.995540 0.855971 0.964925 H\n0.855971 0.995540 0.464925 H\n0.004460 0.144029 0.035075 H\n0.231182 0.112610 0.608403 H\n0.887390 0.768818 0.891597 H\n0.768818 0.887390 0.391597 H\n0.112610 0.231182 0.108403 H\n0.336645 0.663355 0.750000 Os\n0.663355 0.336645 0.250000 Os\n0.626562 0.997124 0.674262 C\n0.002876 0.373438 0.825738 C\n0.373438 0.002876 0.325738 C\n0.997124 0.626562 0.174262 C\n0.782955 0.456223 0.568712 C\n0.543777 0.217045 0.931288 C\n0.217045 0.543777 0.431288 C\n0.456223 0.782955 0.068712 C\n0.124614 0.100036 0.582618 C\n0.899964 0.875386 0.917382 C\n0.875386 0.899964 0.417382 C\n0.100036 0.124614 0.082618 C\n0.601198 0.629997 0.793117 S\n0.370003 0.398802 0.706883 S\n0.398802 0.370003 0.206883 S\n0.629997 0.601198 0.293117 S\n0.451583 0.732353 0.585259 S\n0.267647 0.548417 0.914741 S\n0.548417 0.267647 0.414741 S\n0.732353 0.451583 0.085259 S\n0.268141 0.908119 0.809002 S\n0.091881 0.731859 0.690998 S\n0.731859 0.091881 0.190998 S\n0.908119 0.268141 0.309002 S\n0.716845 0.858141 0.637123 O\n0.141859 0.283155 0.862877 O\n0.283155 0.141859 0.362877 O\n0.858141 0.716845 0.137123 O\n0.789357 0.608074 0.587451 O\n0.391926 0.210643 0.912549 O\n0.210643 0.391926 0.412549 O\n0.608074 0.789357 0.087451 O\n0.020514 0.078642 0.670751 O\n0.921358 0.979486 0.829249 O\n0.979486 0.921358 0.329249 O\n0.078642 0.020514 0.170751 O\n",
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},
{
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"structure_string": "K1 Na1 Ca1 Mg5 Si8 O24\n1.0\n-0.015984 -0.000077 5.319597\n-9.852017 -0.000885 2.624919\n4.925212 -9.150491 -1.312305\nK Na Ca Mg Si O\n1 1 1 5 8 24\ndirect\n0.968944 0.515508 0.002524 K\n0.500041 0.723306 0.446827 Na\n0.500295 0.278595 0.558341 Ca\n0.500435 0.906064 0.811676 Mg\n0.500444 0.092956 0.185667 Mg\n0.999125 0.999568 0.998727 Mg\n0.000120 0.818741 0.636626 Mg\n0.999949 0.178339 0.356138 Mg\n0.701541 0.187710 0.830147 Si\n0.700442 0.357654 0.170026 Si\n0.299776 0.813109 0.170227 Si\n0.298717 0.643112 0.829939 Si\n0.193341 0.112978 0.656576 Si\n0.195169 0.455024 0.342727 Si\n0.804984 0.888424 0.343463 Si\n0.806844 0.543900 0.655970 Si\n0.407759 0.221748 0.763867 O\n0.404843 0.451771 0.232501 O\n0.596021 0.780881 0.231970 O\n0.593154 0.542945 0.764375 O\n0.270091 0.949669 0.658746 O\n0.276346 0.290436 0.347004 O\n0.723434 0.056957 0.347273 O\n0.729788 0.709400 0.658329 O\n0.314983 0.086955 0.999894 O\n0.685993 0.912028 0.999944 O\n0.786604 0.021461 0.824309 O\n0.787074 0.196362 0.175649 O\n0.212790 0.980008 0.175955 O\n0.213343 0.803339 0.823900 O\n0.201851 0.122802 0.508947 O\n0.198015 0.606745 0.495531 O\n0.801322 0.888625 0.495478 O\n0.797801 0.386235 0.509082 O\n0.898389 0.213758 0.737713 O\n0.905865 0.469090 0.258380 O\n0.093477 0.789731 0.257791 O\n0.100857 0.525196 0.738388 O\n0.701468 0.327980 0.999692 O\n0.301564 0.672188 0.999683 O\n",
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{
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C\n0.804982 0.170334 0.110688 C\n0.304982 0.329666 0.389312 C\n0.195018 0.670334 0.889312 C\n0.695018 0.829666 0.610688 C\n0.195018 0.829666 0.889312 C\n0.695018 0.670334 0.610688 C\n0.804982 0.329666 0.110688 C\n0.304982 0.170334 0.389312 C\n0.764159 0.250000 0.878793 C\n0.264159 0.250000 0.621207 C\n0.235841 0.750000 0.121207 C\n0.735841 0.750000 0.378793 C\n0.976368 0.170757 0.810359 C\n0.476368 0.329243 0.689641 C\n0.023632 0.670757 0.189641 C\n0.523632 0.829243 0.310359 C\n0.023632 0.829243 0.189641 C\n0.523632 0.670757 0.310359 C\n0.976368 0.329243 0.810359 C\n0.476368 0.170757 0.689641 C\n0.212828 0.250000 0.906001 N\n0.712828 0.250000 0.593999 N\n0.787172 0.750000 0.093999 N\n0.287172 0.750000 0.406001 N\n0.988615 0.250000 0.997678 N\n0.488615 0.250000 0.502322 N\n0.011385 0.750000 0.002322 N\n0.511385 0.750000 0.497678 N\n0.216765 0.165648 0.079598 O\n0.716765 0.334352 0.420402 O\n0.783235 0.665648 0.920402 O\n0.283235 0.834352 0.579598 O\n0.783235 0.834352 0.920402 O\n0.283235 0.665648 0.579598 O\n0.216765 0.334352 0.079598 O\n0.716765 0.165648 0.420402 O\n",
"nsites": 228,
"nelements": 6,
"elements": [
"Si",
"Mo",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-Mo-N-O-Si",
"density": 0.9782572794635165,
"density_atomic": 0.07483669645086466,
"volume": 3046.6336812408254,
"volume_molar": 8.047042487977729,
"formula_full": "Si16 Mo4 H144 C48 N8 O8",
"formula_reduced": "Si4MoH36C12(NO)2",
"formula_anonymous": "AB2C2D4E12F36",
"energy": -1243.7910055,
"energy_per_atom": -5.4552237083333335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1222.5990055,
"band_gap": 3.6819,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0770945,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:14.570000Z",
"spacegroup": 62
}
]
}