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{
"id": "mp-1200564",
"created_at": "2022-09-04T14:46:56.095422Z",
"structure_string": "Zn2 Si6 Ge2 H70 C26 Br2 O2\n1.0\n10.114176 0.000000 0.000000\n-1.386504 10.934594 0.000000\n-3.729695 -1.026150 13.277225\nZn Si Ge H C Br O\n2 6 2 70 26 2 2\ndirect\n0.904200 0.868519 0.910908 Zn\n0.095800 0.131481 0.089092 Zn\n0.089628 0.725535 0.733489 Si\n0.910372 0.274465 0.266511 Si\n0.730387 0.552708 0.738862 Si\n0.269613 0.447292 0.261138 Si\n0.746519 0.872888 0.619091 Si\n0.253481 0.127112 0.380909 Si\n0.863295 0.752590 0.748873 Ge\n0.136705 0.247410 0.251127 Ge\n0.226405 0.907231 0.848113 H\n0.773595 0.092769 0.151887 H\n0.317508 0.852820 0.764906 H\n0.682492 0.147180 0.235094 H\n0.184149 0.944395 0.720077 H\n0.815851 0.055605 0.279923 H\n0.734416 0.469835 0.567063 H\n0.265584 0.530165 0.432937 H\n0.870089 0.422626 0.662580 H\n0.129911 0.577374 0.337420 H\n0.696659 0.351609 0.643567 H\n0.303341 0.648391 0.356433 H\n0.602353 0.917611 0.955739 H\n0.397647 0.082389 0.044261 H\n0.560696 0.761589 0.905655 H\n0.439304 0.238411 0.094345 H\n0.174084 0.635275 0.898929 H\n0.825916 0.364725 0.101071 H\n0.106070 0.516885 0.799833 H\n0.893930 0.483115 0.200167 H\n0.272134 0.602633 0.813956 H\n0.727866 0.397367 0.186044 H\n0.620395 0.625177 0.125280 H\n0.379605 0.374823 0.874720 H\n0.655482 0.754018 0.213093 H\n0.344518 0.245982 0.786907 H\n0.846995 0.687476 0.111082 H\n0.153005 0.312524 0.888918 H\n0.853206 0.838985 0.163482 H\n0.146794 0.161015 0.836518 H\n0.624163 0.704704 0.483650 H\n0.375837 0.295296 0.516350 H\n0.643262 0.850390 0.434013 H\n0.356738 0.149610 0.565987 H\n0.786838 0.767393 0.467254 H\n0.213162 0.232607 0.532746 H\n0.504541 0.596584 0.625749 H\n0.495459 0.403416 0.374251 H\n0.481698 0.466696 0.694773 H\n0.518302 0.533304 0.305227 H\n0.506450 0.617637 0.754212 H\n0.493550 0.382363 0.245788 H\n0.882848 0.471129 0.889734 H\n0.117152 0.528871 0.110266 H\n0.747663 0.537355 0.922386 H\n0.252337 0.462645 0.077614 H\n0.711753 0.390219 0.854371 H\n0.288247 0.609781 0.145629 H\n0.508006 0.835354 0.644701 H\n0.491994 0.164646 0.355299 H\n0.606195 0.971558 0.715902 H\n0.393805 0.028442 0.284098 H\n0.534074 0.971985 0.583836 H\n0.465926 0.028015 0.416164 H\n0.519262 0.872108 0.096071 H\n0.480738 0.127892 0.903929 H\n0.442168 0.729042 0.030724 H\n0.557832 0.270958 0.969276 H\n0.049237 0.738652 0.547182 H\n0.950763 0.261348 0.452818 H\n0.196464 0.666472 0.600563 H\n0.803536 0.333528 0.399437 H\n0.027270 0.582611 0.575867 H\n0.972730 0.417389 0.424133 H\n0.953774 0.004830 0.593724 H\n0.046226 0.995170 0.406276 H\n0.799107 0.072339 0.553028 H\n0.200893 0.927661 0.446972 H\n0.886554 0.078850 0.683687 H\n0.113446 0.921150 0.316313 H\n0.215449 0.872270 0.770405 C\n0.784551 0.127730 0.229595 C\n0.761659 0.439739 0.643763 C\n0.238341 0.560261 0.356237 C\n0.607845 0.822021 0.975199 C\n0.392155 0.177979 0.024801 C\n0.166653 0.608670 0.820071 C\n0.833347 0.391330 0.179929 C\n0.648668 0.725569 0.134618 C\n0.351332 0.274431 0.865382 C\n0.786488 0.764032 0.110933 C\n0.213512 0.235968 0.889067 C\n0.695637 0.790024 0.489133 C\n0.304363 0.209976 0.510867 C\n0.537787 0.560164 0.699881 C\n0.462213 0.439836 0.300119 C\n0.772598 0.482116 0.863559 C\n0.227402 0.517884 0.136441 C\n0.583156 0.916039 0.643954 C\n0.416844 0.083961 0.356046 C\n0.541438 0.789154 0.059774 C\n0.458562 0.210846 0.940226 C\n0.088989 0.673083 0.601650 C\n0.911011 0.326917 0.398350 C\n0.858424 0.020985 0.612523 C\n0.141576 0.979015 0.387477 C\n0.878732 0.097384 0.938568 Br\n0.121268 0.902616 0.061432 Br\n0.753057 0.805369 0.009547 O\n0.246943 0.194631 0.990453 O\n",
"nsites": 110,
"nelements": 7,
"elements": [
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"Si",
"Ge",
"H",
"C",
"Br",
"O"
],
"chemical_system": "Br-C-Ge-H-O-Si-Zn",
"density": 1.1526304818312592,
"density_atomic": 0.07491213956235893,
"volume": 1468.3868414735769,
"volume_molar": 8.038938408623352,
"formula_full": "Zn2 Si6 Ge2 H70 C26 Br2 O2",
"formula_reduced": "ZnSi3GeH35C13BrO",
"formula_anonymous": "ABCDE3F13G35",
"energy": -560.74061595,
"energy_per_atom": -5.097641963181818,
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"energy_uncorrected": -559.36661595,
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"updated_at": "2021-11-28T01:37:48.912000Z",
"spacegroup": 2
},
{
"id": "mp-1200262",
"created_at": "2022-09-04T14:47:00.093790Z",
"structure_string": "Na8 Zn2 P6 H64 C6 N2 O44\n1.0\n11.244583 0.000000 0.000000\n-5.198958 10.129075 0.000000\n-1.555184 -5.382821 11.199592\nNa Zn P H C N O\n8 2 6 64 6 2 44\ndirect\n0.016688 0.416974 0.806544 Na\n0.983312 0.583026 0.193456 Na\n0.827098 0.453053 0.412154 Na\n0.172902 0.546947 0.587846 Na\n0.759736 0.470619 0.687869 Na\n0.240264 0.529381 0.312131 Na\n0.383011 0.814118 0.973709 Na\n0.616989 0.185882 0.026291 Na\n0.923257 0.894312 0.860622 Zn\n0.076743 0.105688 0.139378 Zn\n0.052072 0.789142 0.683230 P\n0.947928 0.210858 0.316770 P\n0.129298 0.240386 0.934410 P\n0.870702 0.759614 0.065590 P\n0.676959 0.848309 0.683659 P\n0.323041 0.151691 0.316341 P\n0.666099 0.923774 0.940875 H\n0.333901 0.076226 0.059125 H\n0.698306 0.999133 0.080756 H\n0.301694 0.000867 0.919244 H\n0.081065 0.708384 0.865684 H\n0.918935 0.291616 0.134316 H\n0.767469 0.248298 0.579826 H\n0.232531 0.751702 0.420174 H\n0.627524 0.634255 0.766776 H\n0.372476 0.365745 0.233224 H\n0.662960 0.568659 0.539299 H\n0.337040 0.431341 0.460701 H\n0.370788 0.518226 0.969286 H\n0.629212 0.481774 0.030714 H\n0.567746 0.186124 0.262175 H\n0.432254 0.813876 0.737825 H\n0.532222 0.157132 0.469759 H\n0.467778 0.842868 0.530241 H\n0.851344 0.503203 0.928435 H\n0.148656 0.496797 0.071565 H\n0.645607 0.576198 0.860317 H\n0.354393 0.423802 0.139683 H\n0.697511 0.173947 0.240956 H\n0.302489 0.826053 0.759044 H\n0.565303 0.400663 0.476595 H\n0.434697 0.599337 0.523405 H\n0.902094 0.313850 0.538246 H\n0.097906 0.686150 0.461754 H\n0.516625 0.638851 0.974004 H\n0.483375 0.361149 0.025996 H\n0.081993 0.690335 0.981808 H\n0.918007 0.309665 0.018192 H\n0.240874 0.381995 0.684702 H\n0.759126 0.618005 0.315298 H\n0.520835 0.136368 0.586833 H\n0.479165 0.863632 0.413167 H\n0.744902 0.328914 0.849545 H\n0.255098 0.671086 0.150455 H\n0.647141 0.705829 0.436943 H\n0.352859 0.294171 0.563057 H\n0.309985 0.018617 0.688900 H\n0.690015 0.981383 0.311100 H\n0.471500 0.852394 0.220588 H\n0.528500 0.147606 0.779412 H\n0.286722 0.522861 0.793937 H\n0.713278 0.477139 0.206063 H\n0.387945 0.929731 0.219900 H\n0.612055 0.070269 0.780100 H\n0.558537 0.604465 0.301976 H\n0.441463 0.395535 0.698024 H\n0.355868 0.162054 0.663784 H\n0.644132 0.837946 0.336216 H\n0.184856 0.105670 0.782944 H\n0.815144 0.894330 0.217056 H\n0.028139 0.923082 0.571505 H\n0.971861 0.076918 0.428495 H\n0.863337 0.785652 0.567286 H\n0.136663 0.214348 0.432714 H\n0.107440 0.186858 0.724463 H\n0.892560 0.813142 0.275537 H\n0.860796 0.098914 0.754683 H\n0.139204 0.901086 0.245317 H\n0.830936 0.001704 0.600655 H\n0.169064 0.998296 0.399345 H\n0.971097 0.873721 0.625827 C\n0.028903 0.126279 0.374173 C\n0.098774 0.126467 0.779184 C\n0.901226 0.873533 0.220816 C\n0.842133 0.996377 0.687491 C\n0.157867 0.003623 0.312509 C\n0.963749 0.982773 0.724947 N\n0.036251 0.017227 0.275053 N\n0.209210 0.907874 0.753463 O\n0.790790 0.092126 0.246537 O\n0.029004 0.657498 0.577092 O\n0.970996 0.342502 0.422908 O\n0.970223 0.742816 0.769343 O\n0.029777 0.257184 0.230657 O\n0.068128 0.120850 0.982920 O\n0.931872 0.879150 0.017080 O\n0.289582 0.347928 0.992038 O\n0.710418 0.652072 0.007962 O\n0.046657 0.317361 0.938024 O\n0.953343 0.682639 0.061976 O\n0.626988 0.706703 0.572371 O\n0.373012 0.293297 0.427629 O\n0.570131 0.896517 0.682046 O\n0.429869 0.103483 0.317954 O\n0.718281 0.835269 0.801410 O\n0.281719 0.164731 0.198590 O\n0.819178 0.421224 0.849731 O\n0.180822 0.578776 0.150269 O\n0.667138 0.478620 0.511419 O\n0.332862 0.521380 0.488581 O\n0.630791 0.963208 0.002453 O\n0.369209 0.036792 0.997547 O\n0.124623 0.679153 0.917275 O\n0.875377 0.320847 0.082725 O\n0.652975 0.231850 0.238997 O\n0.347025 0.768150 0.761003 O\n0.386628 0.840254 0.170708 O\n0.613372 0.159746 0.829292 O\n0.610811 0.543410 0.771759 O\n0.389189 0.456590 0.228241 O\n0.653776 0.693332 0.355567 O\n0.346224 0.306668 0.644433 O\n0.204624 0.444928 0.722013 O\n0.795376 0.555072 0.277987 O\n0.415959 0.606009 0.953546 O\n0.584041 0.393991 0.046454 O\n0.588033 0.192795 0.553498 O\n0.411967 0.807205 0.446502 O\n0.870940 0.320203 0.609604 O\n0.129060 0.679797 0.390396 O\n0.381176 0.089563 0.666052 O\n0.618824 0.910437 0.333948 O\n",
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"elements": [
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],
"chemical_system": "C-H-N-Na-O-P-Zn",
"density": 1.782300817045559,
"density_atomic": 0.10348051661996928,
"volume": 1275.6024449005035,
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"formula_full": "Na8 Zn2 P6 H64 C6 N2 O44",
"formula_reduced": "Na4ZnP3H32C3NO22",
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"energy": -735.97685348,
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},
{
"id": "mp-1236476",
"created_at": "2022-09-04T14:47:15.579295Z",
"structure_string": "Ba1 Sr1 Li1 Nd1 Tl1 Cu2 O7\n1.0\n3.891150 0.000000 0.000000\n0.000000 3.907205 0.015722\n0.000000 0.053419 14.924579\nBa Sr Li Nd Tl Cu O\n1 1 1 1 1 2 7\ndirect\n0.500000 0.505297 0.786964 Ba\n0.500000 0.535886 0.125346 Sr\n0.500000 0.518586 0.361128 Li\n0.500000 0.512781 0.537339 Nd\n0.000000 0.062726 0.969825 Tl\n0.000000 0.009677 0.640739 Cu\n0.000000 0.016559 0.409384 Cu\n0.500000 0.010496 0.631741 O\n0.000000 0.509916 0.632451 O\n0.500000 0.016463 0.416020 O\n0.000000 0.516263 0.416339 O\n0.000000 0.990985 0.825341 O\n0.000000 0.976342 0.122678 O\n0.500000 0.415691 0.973664 O\n",
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],
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},
{
"id": "mp-1200090",
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"structure_string": "Na7 Ti1 Nb2 Si4 P2 O29 F1\n1.0\n5.545385 0.000000 0.000000\n-0.056632 7.279744 0.000000\n-1.416760 -0.558855 14.645856\nNa Ti Nb Si P O F\n7 1 2 4 2 29 1\ndirect\n0.376161 0.124274 0.442074 Na\n0.873629 0.385262 0.441591 Na\n0.381946 0.652364 0.439905 Na\n0.169122 0.871033 0.196807 Na\n0.690750 0.379938 0.078038 Na\n0.576496 0.887531 0.675337 Na\n0.042123 0.864913 0.837454 Na\n0.901433 0.886847 0.432327 Ti\n0.178000 0.375662 0.229249 Nb\n0.569763 0.395139 0.652409 Nb\n0.691495 0.663415 0.246994 Si\n0.677547 0.088795 0.253726 Si\n0.066643 0.683837 0.626276 Si\n0.058009 0.106113 0.633992 Si\n0.566417 0.624530 0.877285 P\n0.184465 0.149958 0.003081 P\n0.926388 0.575439 0.201633 O\n0.671254 0.875614 0.208575 O\n0.714074 0.675132 0.357872 O\n0.414057 0.171851 0.217211 O\n0.032566 0.092074 0.522889 O\n0.711878 0.086567 0.364416 O\n0.312287 0.208342 0.674316 O\n0.200246 0.393732 0.351038 O\n0.075382 0.895041 0.675547 O\n0.895097 0.197415 0.210570 O\n0.033211 0.690754 0.515769 O\n0.442287 0.555979 0.203407 O\n0.110318 0.966728 0.044338 O\n0.133454 0.886902 0.362595 O\n0.819850 0.193785 0.676811 O\n0.546793 0.378454 0.530241 O\n0.122651 0.318500 0.063783 O\n0.328312 0.597634 0.661485 O\n0.466146 0.149405 0.997873 O\n0.051781 0.154351 0.904055 O\n0.698840 0.609436 0.975843 O\n0.624484 0.447773 0.818537 O\n0.840082 0.582394 0.666742 O\n0.636999 0.796023 0.829858 O\n0.284658 0.628196 0.885559 O\n0.117088 0.618711 0.011319 O\n0.051562 0.383982 0.814589 O\n0.633212 0.155776 0.869673 O\n0.710546 0.897125 0.043506 O\n0.596697 0.887373 0.517102 F\n",
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"formula_full": "Na7 Ti1 Nb2 Si4 P2 O29 F1",
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{
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"structure_string": "Re4 H4 C4 S4 N8 Cl12 O4\n1.0\n7.844242 0.000000 0.000000\n0.000000 11.363811 0.000000\n0.000000 0.000000 11.737821\nRe H C S N Cl O\n4 4 4 4 8 12 4\ndirect\n0.301898 0.154123 0.656140 Re\n0.698102 0.845877 0.156140 Re\n0.698102 0.654123 0.656140 Re\n0.301898 0.345877 0.156140 Re\n0.266445 0.218841 0.527050 H\n0.733555 0.781159 0.027050 H\n0.733555 0.718841 0.527050 H\n0.266445 0.281159 0.027050 H\n0.155702 0.529831 0.933314 C\n0.844298 0.470169 0.433314 C\n0.844298 0.029831 0.933314 C\n0.155702 0.970169 0.433314 C\n0.074579 0.080100 0.498412 S\n0.925421 0.919900 0.998412 S\n0.925421 0.580100 0.498412 S\n0.074579 0.419900 0.998412 S\n0.187496 0.593409 0.833346 N\n0.812504 0.406591 0.333346 N\n0.812504 0.093409 0.833346 N\n0.187496 0.906591 0.333346 N\n0.262676 0.627886 0.925492 N\n0.737324 0.372114 0.425492 N\n0.737324 0.127886 0.925492 N\n0.262676 0.872114 0.425492 N\n0.520615 0.076127 0.548549 Cl\n0.479385 0.923873 0.048549 Cl\n0.479385 0.576127 0.548549 Cl\n0.520615 0.423873 0.048549 Cl\n0.484346 0.282700 0.738680 Cl\n0.515654 0.717300 0.238680 Cl\n0.515654 0.782700 0.738680 Cl\n0.484346 0.217300 0.238680 Cl\n0.075764 0.275578 0.702255 Cl\n0.924236 0.724422 0.202255 Cl\n0.924236 0.775578 0.702255 Cl\n0.075764 0.224422 0.202255 Cl\n0.246374 0.028519 0.730562 O\n0.753626 0.971481 0.230562 O\n0.753626 0.528519 0.730562 O\n0.246374 0.471481 0.230562 O\n",
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"Pb",
"O"
],
"chemical_system": "Ca-Cu-Fe-O-Pb-Sr-Y",
"density": 5.777633587414118,
"density_atomic": 0.07410897968869222,
"volume": 350.83467764928844,
"volume_molar": 8.126060816512464,
"formula_full": "Sr4 Ca1 Y1 Fe1 Cu4 Pb1 O14",
"formula_reduced": "Sr4CaYFeCu4PbO14",
"formula_anonymous": "ABCDE4F4G14",
"energy": -169.65221476,
"energy_per_atom": -6.525085183076923,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -157.77821476,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.8857941,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:54.268000Z",
"spacegroup": 119
},
{
"id": "mp-1197294",
"created_at": "2022-09-04T14:44:52.098779Z",
"structure_string": "Al8 Si8 P8 H72 C24 N8 Cl48\n1.0\n0.000000 -13.321522 0.000000\n-14.560164 0.000000 7.095609\n-0.040760 0.000000 -16.889159\nAl Si P H C N Cl\n8 8 8 72 24 8 48\ndirect\n0.410224 0.376455 0.114335 Al\n0.910224 0.623545 0.385665 Al\n0.589776 0.623545 0.885665 Al\n0.089776 0.376455 0.614335 Al\n0.406815 0.861947 0.626373 Al\n0.906815 0.138053 0.873627 Al\n0.593185 0.138053 0.373627 Al\n0.093185 0.861947 0.126373 Al\n0.341985 0.157601 0.021068 Si\n0.841985 0.842399 0.478932 Si\n0.658015 0.842399 0.978932 Si\n0.158015 0.157601 0.521068 Si\n0.344338 0.780479 0.415584 Si\n0.844338 0.219521 0.084416 Si\n0.655662 0.219521 0.584416 Si\n0.155662 0.780479 0.915584 Si\n0.438098 0.250181 0.919546 P\n0.938098 0.749819 0.580454 P\n0.561902 0.749819 0.080454 P\n0.061902 0.250181 0.419546 P\n0.438049 0.663364 0.492678 P\n0.938049 0.336636 0.007322 P\n0.561951 0.336636 0.507322 P\n0.061951 0.663364 0.992678 P\n0.287909 0.005018 0.919283 H\n0.787909 0.994982 0.580717 H\n0.712091 0.994982 0.080717 H\n0.212091 0.005018 0.419283 H\n0.309621 0.067381 0.857792 H\n0.809621 0.932619 0.642208 H\n0.690379 0.932619 0.142208 H\n0.190379 0.067381 0.357792 H\n0.412788 0.020767 0.892488 H\n0.912788 0.979233 0.607512 H\n0.587212 0.979233 0.107512 H\n0.087212 0.020767 0.392488 H\n0.205415 0.250199 0.123083 H\n0.705415 0.749801 0.376917 H\n0.794585 0.749801 0.876917 H\n0.294585 0.250199 0.623083 H\n0.171261 0.214565 0.010293 H\n0.671261 0.785435 0.489707 H\n0.828739 0.785435 0.989707 H\n0.328739 0.214565 0.510293 H\n0.169084 0.134395 0.055730 H\n0.669084 0.865605 0.444270 H\n0.830916 0.865605 0.944270 H\n0.330916 0.134395 0.555730 H\n0.427088 0.189959 0.163900 H\n0.927088 0.810041 0.336100 H\n0.572912 0.810041 0.836100 H\n0.072912 0.189959 0.663900 H\n0.373398 0.078528 0.113000 H\n0.873398 0.921472 0.387000 H\n0.626602 0.921472 0.887000 H\n0.126602 0.078528 0.613000 H\n0.489258 0.100891 0.073182 H\n0.989258 0.899109 0.426818 H\n0.510742 0.899109 0.926818 H\n0.010742 0.100891 0.573182 H\n0.317211 0.613302 0.313428 H\n0.817211 0.386698 0.186572 H\n0.682789 0.386698 0.686572 H\n0.182789 0.613302 0.813428 H\n0.306021 0.686859 0.261802 H\n0.806021 0.313141 0.238198 H\n0.693979 0.313141 0.738198 H\n0.193979 0.686859 0.761802 H\n0.427183 0.656407 0.283741 H\n0.927183 0.343593 0.216259 H\n0.572817 0.343593 0.716259 H\n0.072817 0.656407 0.783741 H\n0.490312 0.852415 0.377963 H\n0.990312 0.147585 0.122037 H\n0.509688 0.147585 0.622037 H\n0.009688 0.852415 0.877963 H\n0.373555 0.890461 0.354977 H\n0.873555 0.109539 0.145023 H\n0.626445 0.109539 0.645023 H\n0.126445 0.890461 0.854977 H\n0.418875 0.936964 0.465205 H\n0.918875 0.063036 0.034795 H\n0.581125 0.063036 0.534795 H\n0.081125 0.936964 0.965205 H\n0.200959 0.874246 0.505589 H\n0.700959 0.125754 0.994411 H\n0.799041 0.125754 0.494411 H\n0.299041 0.874246 0.005589 H\n0.168619 0.809083 0.392210 H\n0.668619 0.190917 0.107790 H\n0.831381 0.190917 0.607790 H\n0.331381 0.809083 0.892210 H\n0.175593 0.753926 0.462560 H\n0.675593 0.246074 0.037440 H\n0.824407 0.246074 0.537440 H\n0.324407 0.753926 0.962560 H\n0.339414 0.054415 0.912007 C\n0.839414 0.945585 0.587993 C\n0.660586 0.945585 0.087993 C\n0.160586 0.054415 0.412007 C\n0.209807 0.193931 0.056440 C\n0.709807 0.806069 0.443560 C\n0.790193 0.806069 0.943560 C\n0.290193 0.193931 0.556440 C\n0.415596 0.130129 0.100410 C\n0.915596 0.869871 0.399590 C\n0.584404 0.869871 0.899590 C\n0.084404 0.130129 0.600410 C\n0.350676 0.673627 0.309940 C\n0.850676 0.326373 0.190060 C\n0.649324 0.326373 0.690060 C\n0.149324 0.673627 0.809940 C\n0.413980 0.874041 0.403206 C\n0.913980 0.125959 0.096794 C\n0.586020 0.125959 0.596794 C\n0.086020 0.874041 0.903206 C\n0.209832 0.807594 0.448075 C\n0.709832 0.192406 0.051925 C\n0.790168 0.192406 0.551925 C\n0.290168 0.807594 0.948075 C\n0.407691 0.255384 0.012225 N\n0.907691 0.744616 0.487775 N\n0.592309 0.744616 0.987775 N\n0.092309 0.255384 0.512225 N\n0.407704 0.762930 0.505914 N\n0.907704 0.237070 0.994086 N\n0.592296 0.237070 0.494086 N\n0.092296 0.762930 0.005914 N\n0.559037 0.431555 0.147246 Cl\n0.059037 0.568445 0.352754 Cl\n0.440963 0.568445 0.852754 Cl\n0.940963 0.431555 0.647246 Cl\n0.349827 0.367399 0.228219 Cl\n0.849827 0.632601 0.271781 Cl\n0.650173 0.632601 0.771781 Cl\n0.150173 0.367399 0.728219 Cl\n0.314813 0.463595 0.080823 Cl\n0.814813 0.536405 0.419177 Cl\n0.685187 0.536405 0.919177 Cl\n0.185187 0.463595 0.580823 Cl\n0.514897 0.358258 0.926208 Cl\n0.014897 0.641742 0.573792 Cl\n0.485103 0.641742 0.073792 Cl\n0.985103 0.358258 0.426208 Cl\n0.321467 0.241042 0.840770 Cl\n0.821467 0.758958 0.659230 Cl\n0.678533 0.758958 0.159230 Cl\n0.178533 0.241042 0.340770 Cl\n0.525539 0.144393 0.845639 Cl\n0.025539 0.855607 0.654361 Cl\n0.474461 0.855607 0.154361 Cl\n0.974461 0.144393 0.345639 Cl\n0.337596 0.983613 0.630640 Cl\n0.837596 0.016387 0.869360 Cl\n0.662404 0.016387 0.369360 Cl\n0.162404 0.983613 0.130640 Cl\n0.557273 0.896535 0.675065 Cl\n0.057273 0.103465 0.824935 Cl\n0.442727 0.103465 0.324935 Cl\n0.942727 0.896535 0.175065 Cl\n0.317022 0.815337 0.704748 Cl\n0.817022 0.184663 0.795252 Cl\n0.682978 0.184663 0.295252 Cl\n0.182978 0.815337 0.204748 Cl\n0.531028 0.594698 0.392583 Cl\n0.031028 0.405302 0.107417 Cl\n0.468972 0.405302 0.607417 Cl\n0.968972 0.594698 0.892583 Cl\n0.321731 0.577962 0.471945 Cl\n0.821731 0.422038 0.028055 Cl\n0.678269 0.422038 0.528055 Cl\n0.178269 0.577962 0.971945 Cl\n0.509836 0.660941 0.595107 Cl\n0.009836 0.339059 0.904893 Cl\n0.490164 0.339059 0.404893 Cl\n0.990164 0.660941 0.095107 Cl\n",
"nsites": 176,
"nelements": 7,
"elements": [
"Al",
"Si",
"P",
"H",
"C",
"N",
"Cl"
],
"chemical_system": "Al-C-Cl-H-N-P-Si",
"density": 1.4495213635520043,
"density_atomic": 0.0536628891122941,
"volume": 3279.7339634790296,
"volume_molar": 11.222170217854213,
"formula_full": "Al8 Si8 P8 H72 C24 N8 Cl48",
"formula_reduced": "AlSiPH9C3NCl6",
"formula_anonymous": "ABCDE3F6G9",
"energy": -871.0751025,
"energy_per_atom": -4.949290355113636,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -838.7151025,
"band_gap": 3.5842,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:44.031000Z",
"spacegroup": 14
}
]
}