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{
"id": "mp-1195233",
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"structure_string": "Al2 Zn2 B10 H40 C10 N10 O20\n1.0\n7.554322 0.000000 0.000000\n3.480402 8.631423 0.000000\n3.237633 1.930985 13.455069\nAl Zn B H C N O\n2 2 10 40 10 10 20\ndirect\n0.236437 0.554547 0.951024 Al\n0.332197 0.111696 0.448696 Al\n0.649371 0.513843 0.565051 Zn\n0.625015 0.947500 0.088700 Zn\n0.004783 0.373458 0.908667 B\n0.678539 0.395868 0.894374 B\n0.963335 0.174847 0.825092 B\n0.116139 0.880465 0.825673 B\n0.159155 0.057894 0.670239 B\n0.167518 0.582515 0.173640 B\n0.215338 0.444967 0.341761 B\n0.061425 0.740589 0.316979 B\n0.106280 0.964365 0.372365 B\n0.778274 0.955575 0.397160 B\n0.700264 0.651183 0.745225 H\n0.747934 0.823263 0.683402 H\n0.992686 0.687689 0.556883 H\n0.037175 0.575466 0.674641 H\n0.327665 0.349396 0.615215 H\n0.344802 0.265871 0.740786 H\n0.702873 0.155564 0.696381 H\n0.590867 0.094516 0.620317 H\n0.677385 0.418465 0.347239 H\n0.829854 0.524980 0.345019 H\n0.752296 0.574160 0.183217 H\n0.500972 0.611715 0.226489 H\n0.952945 0.181260 0.085249 H\n0.926078 0.057580 0.198569 H\n0.642693 0.276465 0.219128 H\n0.622162 0.318256 0.092120 H\n0.568618 0.736520 0.885387 H\n0.401857 0.817565 0.987945 H\n0.402679 0.027058 0.840131 H\n0.654913 0.982273 0.836583 H\n0.592644 0.826201 0.553461 H\n0.452120 0.782749 0.654944 H\n0.972809 0.377375 0.631730 H\n0.021719 0.465897 0.516901 H\n0.508238 0.432584 0.751238 H\n0.324664 0.547348 0.697684 H\n0.687904 0.250037 0.486042 H\n0.865952 0.207229 0.544173 H\n0.414612 0.611297 0.430191 H\n0.542787 0.724001 0.418431 H\n0.683835 0.815115 0.266254 H\n0.452429 0.846281 0.265389 H\n0.977892 0.879658 0.109326 H\n0.936577 0.999505 0.002217 H\n0.382749 0.229178 0.155138 H\n0.477667 0.106426 0.245155 H\n0.820086 0.769906 0.951148 H\n0.718177 0.656238 0.030025 H\n0.332595 0.141130 0.977261 H\n0.535159 0.173912 0.929784 H\n0.738516 0.713106 0.671491 C\n0.937114 0.615123 0.620676 C\n0.420119 0.315502 0.672265 C\n0.614730 0.195394 0.637169 C\n0.681485 0.536954 0.341078 C\n0.629899 0.627309 0.239792 C\n0.865822 0.110448 0.129804 C\n0.655855 0.222585 0.153802 C\n0.537699 0.818511 0.937931 C\n0.517772 0.983059 0.885660 C\n0.587336 0.740385 0.612957 N\n0.929081 0.480796 0.583517 N\n0.452256 0.456418 0.686860 N\n0.720542 0.267054 0.548902 N\n0.552459 0.608925 0.428497 N\n0.591531 0.797271 0.229269 N\n0.884270 0.982146 0.077556 N\n0.509758 0.144903 0.171071 N\n0.693117 0.769968 0.997925 N\n0.479120 0.086114 0.961024 N\n0.121083 0.432121 0.935495 O\n0.802407 0.452255 0.924248 O\n0.485470 0.469684 0.912001 O\n0.077130 0.235627 0.868707 O\n0.754236 0.266691 0.844830 O\n0.030633 0.183604 0.715769 O\n0.992891 0.009318 0.869610 O\n0.151685 0.733713 0.874502 O\n0.202684 0.905417 0.725021 O\n0.243892 0.076092 0.574884 O\n0.189135 0.577327 0.076113 O\n0.231971 0.442976 0.239669 O\n0.276824 0.311467 0.404843 O\n0.081381 0.722178 0.212114 O\n0.135093 0.586270 0.378555 O\n0.175089 0.835947 0.323277 O\n0.851404 0.818658 0.355665 O\n0.231135 0.028607 0.384376 O\n0.905665 0.027415 0.407574 O\n0.586051 0.020310 0.430170 O\n",
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],
"chemical_system": "Al-B-C-H-N-O-Zn",
"density": 1.7287505848315758,
"density_atomic": 0.10714305644804276,
"volume": 877.3317013369293,
"volume_molar": 5.6206542538949655,
"formula_full": "Al2 Zn2 B10 H40 C10 N10 O20",
"formula_reduced": "AlZnB5H20C5(NO2)5",
"formula_anonymous": "ABC5D5E5F10G20",
"energy": -600.6539572500001,
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"updated_at": "2021-11-28T01:35:54.991000Z",
"spacegroup": 1
},
{
"id": "mp-707645",
"created_at": "2022-09-04T14:43:09.614051Z",
"structure_string": "Na4 Ca6 B10 H4 S4 Cl2 O36\n1.0\n3.958870 5.115810 0.000000\n-3.958870 5.115810 0.000000\n0.000000 1.044184 18.953031\nNa Ca B H S Cl O\n4 6 10 4 4 2 36\ndirect\n0.118163 0.580602 0.578103 Na\n0.419398 0.881837 0.921897 Na\n0.881837 0.419398 0.421897 Na\n0.580602 0.118163 0.078103 Na\n0.389965 0.610035 0.750000 Ca\n0.610035 0.389965 0.250000 Ca\n0.827681 0.345820 0.902918 Ca\n0.654180 0.172319 0.597082 Ca\n0.172319 0.654180 0.097082 Ca\n0.345820 0.827681 0.402918 Ca\n0.153653 0.185712 0.681873 B\n0.814288 0.846347 0.818127 B\n0.846347 0.814288 0.318127 B\n0.185712 0.153653 0.181873 B\n0.968892 0.506228 0.751541 B\n0.493772 0.031108 0.748459 B\n0.031108 0.493772 0.248459 B\n0.506228 0.968892 0.251541 B\n0.810728 0.189272 0.750000 B\n0.189272 0.810728 0.250000 B\n0.880499 0.806203 0.924278 H\n0.193797 0.119501 0.575722 H\n0.119501 0.193797 0.075722 H\n0.806203 0.880499 0.424278 H\n0.339153 0.383950 0.922691 S\n0.616050 0.660847 0.577309 S\n0.660847 0.616050 0.077309 S\n0.383950 0.339153 0.422691 S\n0.000000 0.000000 0.500000 Cl\n0.000000 0.000000 0.000000 Cl\n0.440217 0.530081 0.875473 O\n0.469919 0.559783 0.624527 O\n0.559783 0.469919 0.124527 O\n0.530081 0.440217 0.375473 O\n0.217194 0.506039 0.980684 O\n0.493961 0.782806 0.519316 O\n0.782806 0.493961 0.019316 O\n0.506039 0.217194 0.480684 O\n0.202850 0.289557 0.879333 O\n0.710443 0.797150 0.620667 O\n0.797150 0.710443 0.120667 O\n0.289557 0.202850 0.379333 O\n0.520170 0.209711 0.949760 O\n0.790289 0.479830 0.550240 O\n0.479830 0.790289 0.050240 O\n0.209711 0.520170 0.449760 O\n0.982623 0.699525 0.774441 O\n0.300475 0.017377 0.725559 O\n0.017377 0.300475 0.225559 O\n0.699525 0.982623 0.274441 O\n0.141319 0.404043 0.710127 O\n0.595957 0.858681 0.789873 O\n0.858681 0.595957 0.289873 O\n0.404043 0.141319 0.210127 O\n0.943614 0.141380 0.685354 O\n0.858620 0.056386 0.814646 O\n0.056386 0.858620 0.314646 O\n0.141380 0.943614 0.185354 O\n0.802087 0.415302 0.771592 O\n0.584698 0.197913 0.728408 O\n0.197913 0.584698 0.228408 O\n0.415302 0.802087 0.271592 O\n0.249675 0.198648 0.610250 O\n0.801352 0.750325 0.889750 O\n0.750325 0.801352 0.389750 O\n0.198648 0.249675 0.110250 O\n",
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"density": 2.638229174741521,
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"formula_full": "Na4 Ca6 B10 H4 S4 Cl2 O36",
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"updated_at": "2021-11-28T01:36:04.875000Z",
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{
"id": "mp-560581",
"created_at": "2022-09-04T14:43:45.342487Z",
"structure_string": "Li4 Be4 H32 C4 N4 O4 F16\n1.0\n4.920411 0.000000 0.000000\n0.000000 10.132170 0.000000\n0.000000 2.313224 12.466353\nLi Be H C N O F\n4 4 32 4 4 4 16\ndirect\n0.315140 0.853098 0.495860 Li\n0.684860 0.146902 0.504140 Li\n0.815140 0.646902 0.504140 Li\n0.184860 0.353098 0.495860 Li\n0.192631 0.126919 0.368138 Be\n0.692631 0.373081 0.631862 Be\n0.807369 0.873081 0.631862 Be\n0.307369 0.626919 0.368138 Be\n0.756246 0.923820 0.099875 H\n0.935590 0.051767 0.151585 H\n0.243754 0.076180 0.900125 H\n0.385252 0.168334 0.717386 H\n0.572264 0.043761 0.159713 H\n0.956016 0.838841 0.276211 H\n0.778260 0.954703 0.328838 H\n0.900241 0.249485 0.986338 H\n0.427736 0.956239 0.840287 H\n0.885252 0.331666 0.282614 H\n0.456016 0.661159 0.723789 H\n0.278260 0.545297 0.671162 H\n0.736659 0.257578 0.876766 H\n0.256246 0.576180 0.900125 H\n0.543984 0.338841 0.276211 H\n0.564410 0.551767 0.151585 H\n0.263341 0.742422 0.123234 H\n0.927736 0.543761 0.159713 H\n0.114748 0.668334 0.717386 H\n0.599759 0.749485 0.986338 H\n0.743754 0.423820 0.099875 H\n0.435590 0.448233 0.848415 H\n0.236659 0.242422 0.123234 H\n0.043984 0.161159 0.723789 H\n0.221740 0.045297 0.671162 H\n0.721740 0.454703 0.328838 H\n0.064410 0.948233 0.848415 H\n0.400241 0.250515 0.013662 H\n0.763341 0.757578 0.876766 H\n0.099759 0.750515 0.013662 H\n0.614748 0.831666 0.282614 H\n0.072264 0.456239 0.840287 H\n0.759324 0.984961 0.162619 C\n0.240676 0.015039 0.837381 C\n0.740676 0.484961 0.162619 C\n0.259324 0.515039 0.837381 C\n0.721265 0.396156 0.269766 N\n0.278735 0.603844 0.730234 N\n0.778735 0.896156 0.269766 N\n0.221265 0.103844 0.730234 N\n0.714730 0.250222 0.954827 O\n0.285270 0.749778 0.045173 O\n0.785270 0.750222 0.954827 O\n0.214730 0.249778 0.045173 O\n0.693822 0.015482 0.629547 F\n0.743351 0.769974 0.737871 F\n0.256649 0.230026 0.262129 F\n0.683211 0.813002 0.535337 F\n0.756649 0.269974 0.737871 F\n0.624506 0.617941 0.381682 F\n0.183211 0.686998 0.464663 F\n0.875494 0.117941 0.381682 F\n0.306178 0.984518 0.370453 F\n0.375494 0.382059 0.618318 F\n0.124506 0.882059 0.618318 F\n0.243351 0.730026 0.262129 F\n0.316789 0.186998 0.464663 F\n0.806178 0.515482 0.629547 F\n0.816789 0.313002 0.535337 F\n0.193822 0.484518 0.370453 F\n",
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{
"id": "mp-1197223",
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"structure_string": "Na4 Zn1 P4 H16 C2 N2 O16\n1.0\n5.627543 0.000000 0.000000\n-0.439756 6.196575 0.000000\n-0.562357 -0.529117 12.507214\nNa Zn P H C N O\n4 1 4 16 2 2 16\ndirect\n0.482222 0.907658 0.686319 Na\n0.517778 0.092342 0.313681 Na\n0.887794 0.903530 0.883591 Na\n0.112206 0.096470 0.116409 Na\n0.500000 0.500000 0.500000 Zn\n0.637913 0.395987 0.750598 P\n0.362087 0.604013 0.249402 P\n0.989505 0.698437 0.635378 P\n0.010495 0.301563 0.364622 P\n0.000056 0.110536 0.676433 H\n0.999944 0.889464 0.323567 H\n0.190411 0.285028 0.621879 H\n0.809589 0.714972 0.378121 H\n0.909419 0.252035 0.566414 H\n0.090581 0.747965 0.433586 H\n0.351468 0.646867 0.900995 H\n0.648532 0.353133 0.099005 H\n0.280323 0.688342 0.021148 H\n0.719677 0.311658 0.978852 H\n0.191561 0.335636 0.948290 H\n0.808439 0.664364 0.051710 H\n0.351126 0.164361 0.900883 H\n0.648874 0.835639 0.099117 H\n0.071704 0.460954 0.777996 H\n0.928296 0.539046 0.222004 H\n0.946755 0.445604 0.707790 C\n0.053245 0.554396 0.292210 C\n0.010893 0.260912 0.638810 N\n0.989107 0.739088 0.361190 N\n0.500987 0.321308 0.642538 O\n0.499013 0.678692 0.357462 O\n0.566612 0.608316 0.801559 O\n0.433388 0.391684 0.198441 O\n0.631489 0.204217 0.826021 O\n0.368511 0.795783 0.173979 O\n0.753293 0.733340 0.572601 O\n0.246707 0.266660 0.427399 O\n0.049299 0.877548 0.722713 O\n0.950701 0.122452 0.277287 O\n0.202282 0.680898 0.562757 O\n0.797718 0.319102 0.437243 O\n0.214960 0.641776 0.948859 O\n0.785040 0.358224 0.051141 O\n0.207168 0.177624 0.942573 O\n0.792832 0.822376 0.057427 O\n",
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{
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"structure_string": "V2 Cu1 H14 C2 N2 O4 F8\n1.0\n6.241693 0.102608 2.597284\n2.023560 6.688045 1.038848\n0.024116 0.069540 7.637555\nV Cu H C N O F\n2 1 14 2 2 4 8\ndirect\n0.545020 0.657394 0.303149 V\n0.454980 0.342606 0.696851 V\n0.000000 0.500000 0.500000 Cu\n0.032372 0.908152 0.293033 H\n0.967628 0.091848 0.706967 H\n0.865846 0.147159 0.343174 H\n0.134154 0.852841 0.656826 H\n0.759836 0.983357 0.303374 H\n0.240164 0.016643 0.696626 H\n0.840383 0.217528 0.039230 H\n0.159617 0.782472 0.960770 H\n0.126407 0.135542 0.022168 H\n0.873593 0.864458 0.977832 H\n0.752769 0.657686 0.827846 H\n0.247231 0.342314 0.172154 H\n0.690691 0.820095 0.671351 H\n0.309309 0.179905 0.328649 H\n0.976208 0.087564 0.058751 C\n0.023792 0.912436 0.941249 C\n0.905235 0.026296 0.262960 N\n0.094765 0.973704 0.737040 N\n0.642995 0.628051 0.071537 O\n0.357005 0.371949 0.928463 O\n0.815584 0.708420 0.693296 O\n0.184416 0.291580 0.306704 O\n0.220735 0.727045 0.363664 F\n0.779265 0.272955 0.636336 F\n0.163342 0.375019 0.667801 F\n0.836658 0.624981 0.332199 F\n0.564157 0.370134 0.385173 F\n0.435843 0.629866 0.614827 F\n0.498877 0.941519 0.326057 F\n0.501123 0.058481 0.673943 F\n",
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{
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],
"chemical_system": "Ca-H-K-Na-O-Si-Ti",
"density": 2.7163736991880887,
"density_atomic": 0.07447539441713559,
"volume": 913.0532376791856,
"volume_molar": 8.086081056879104,
"formula_full": "K4 Na2 Ca4 Ti2 Si14 H2 O40",
"formula_reduced": "K2NaCa2TiSi7HO20",
"formula_anonymous": "ABCD2E2F7G20",
"energy": -284.97336217000003,
"energy_per_atom": -4.190784737794118,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -257.49336217,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.2830032,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:02.634000Z",
"spacegroup": 2
}
]
}