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"results": [
{
"id": "mp-535004",
"created_at": "2022-09-04T14:46:12.770333Z",
"structure_string": "Zn8 P12 H76 C16 N8 O48\n1.0\n19.556891 0.001220 -0.212036\n0.002567 9.870071 0.171127\n-4.791828 -1.756238 8.553523\nZn P H C N O\n8 12 76 16 8 48\ndirect\n0.051143 0.376199 0.358229 Zn\n0.127481 0.876815 0.356531 Zn\n0.372519 0.123185 0.643469 Zn\n0.448857 0.623801 0.641771 Zn\n0.551653 0.374746 0.357541 Zn\n0.627907 0.874063 0.359741 Zn\n0.872093 0.125937 0.640259 Zn\n0.948347 0.625254 0.642459 Zn\n0.005478 0.683521 0.380983 P\n0.022167 0.757930 0.000788 P\n0.185103 0.183206 0.380504 P\n0.314897 0.816794 0.619496 P\n0.494522 0.316479 0.619017 P\n0.503767 0.679610 0.375815 P\n0.477833 0.242070 0.999212 P\n0.522971 0.742090 0.999606 P\n0.684142 0.179940 0.375276 P\n0.815858 0.820060 0.624724 P\n0.996233 0.320390 0.624185 P\n0.977029 0.257910 0.000394 P\n0.055565 0.364021 0.880326 H\n0.044848 0.885050 0.762468 H\n0.035414 0.041464 0.708276 H\n0.054444 0.908080 0.609064 H\n0.163484 0.019690 0.946264 H\n0.172414 0.606679 0.850388 H\n0.162048 0.195163 0.790671 H\n0.180097 0.890304 0.822318 H\n0.153323 0.559615 0.656045 H\n0.173482 0.067619 0.657044 H\n0.232207 0.388474 0.827510 H\n0.229202 0.691501 0.787549 H\n0.250836 0.112247 0.852691 H\n0.004023 0.034229 0.999430 H\n0.308754 0.521844 0.949373 H\n0.125006 0.144791 0.126469 H\n0.162889 0.616343 0.231228 H\n0.179244 0.459849 0.284175 H\n0.251823 0.407838 0.613581 H\n0.248177 0.592162 0.386419 H\n0.320756 0.540151 0.715825 H\n0.337111 0.383657 0.768772 H\n0.374994 0.855209 0.873531 H\n0.191246 0.478156 0.050627 H\n0.495977 0.965771 0.000570 H\n0.249164 0.887753 0.147309 H\n0.270798 0.308499 0.212451 H\n0.267793 0.611526 0.172490 H\n0.326518 0.932381 0.342956 H\n0.346677 0.440385 0.343955 H\n0.319903 0.109696 0.177682 H\n0.337952 0.804837 0.209329 H\n0.327586 0.393321 0.149612 H\n0.505611 0.466028 0.001354 H\n0.336516 0.980310 0.053736 H\n0.562008 0.354649 0.873113 H\n0.445556 0.091920 0.390936 H\n0.547466 0.881326 0.766276 H\n0.537196 0.037705 0.713621 H\n0.464586 0.958536 0.291724 H\n0.455152 0.114950 0.237532 H\n0.555689 0.905966 0.611234 H\n0.444435 0.635979 0.119674 H\n0.665246 0.019010 0.948183 H\n0.676047 0.612024 0.853613 H\n0.664854 0.191375 0.790481 H\n0.682011 0.887432 0.826238 H\n0.655306 0.568836 0.657538 H\n0.675344 0.061694 0.657445 H\n0.730604 0.389759 0.821883 H\n0.734107 0.694910 0.792146 H\n0.753048 0.106666 0.852427 H\n0.809866 0.518104 0.944784 H\n0.615577 0.136349 0.118779 H\n0.664518 0.616831 0.239664 H\n0.682350 0.460976 0.294804 H\n0.748763 0.405662 0.606892 H\n0.751237 0.594338 0.393108 H\n0.817650 0.539024 0.705196 H\n0.835482 0.383169 0.760336 H\n0.884423 0.863651 0.881221 H\n0.690134 0.481896 0.055216 H\n0.746952 0.893334 0.147573 H\n0.765893 0.305090 0.207854 H\n0.769396 0.610241 0.178117 H\n0.824656 0.938306 0.342555 H\n0.844694 0.431164 0.342462 H\n0.817989 0.112569 0.173762 H\n0.835146 0.808625 0.209519 H\n0.823953 0.387976 0.146387 H\n0.834754 0.980990 0.051817 H\n0.944311 0.094034 0.388766 H\n0.962804 0.962295 0.286379 H\n0.952534 0.118674 0.233724 H\n0.937992 0.645351 0.126887 H\n0.994389 0.533972 0.998646 H\n0.153528 0.987403 0.827063 C\n0.186554 0.097025 0.778705 C\n0.200442 0.592291 0.777655 C\n0.259721 0.486304 0.830256 C\n0.240279 0.513696 0.169744 C\n0.299558 0.407709 0.222345 C\n0.313446 0.902975 0.221295 C\n0.346472 0.012597 0.172936 C\n0.655493 0.984794 0.829386 C\n0.688713 0.092473 0.779124 C\n0.703155 0.596992 0.779214 C\n0.759763 0.486354 0.826091 C\n0.740237 0.513646 0.173909 C\n0.796845 0.403008 0.220786 C\n0.811287 0.907527 0.220876 C\n0.844507 0.015206 0.170614 C\n0.066490 0.954535 0.720921 N\n0.294941 0.453485 0.726169 N\n0.205059 0.546515 0.273831 N\n0.433510 0.045465 0.279079 N\n0.568364 0.951316 0.723849 N\n0.792954 0.452423 0.718514 N\n0.707046 0.547577 0.281486 N\n0.931636 0.048684 0.276151 N\n0.025026 0.125522 0.991145 O\n0.028910 0.734035 0.850748 O\n0.071605 0.351974 0.796544 O\n0.026787 0.321251 0.510713 O\n0.043004 0.831481 0.404434 O\n0.061661 0.576195 0.377057 O\n0.027568 0.382173 0.010053 O\n0.126953 0.076704 0.377897 O\n0.159396 0.331274 0.403178 O\n0.104032 0.766445 0.148795 O\n0.229093 0.817880 0.498517 O\n0.180904 0.153468 0.212653 O\n0.319096 0.846532 0.787347 O\n0.270907 0.182120 0.501483 O\n0.395968 0.233555 0.851205 O\n0.340604 0.668726 0.596822 O\n0.373047 0.923296 0.622103 O\n0.472432 0.617827 0.989947 O\n0.523268 0.117663 0.988210 O\n0.438339 0.423805 0.622943 O\n0.456996 0.168519 0.595566 O\n0.530451 0.732513 0.850781 O\n0.473213 0.678749 0.489287 O\n0.428395 0.648026 0.203456 O\n0.574431 0.345011 0.786273 O\n0.519444 0.316695 0.497358 O\n0.471090 0.265965 0.149252 O\n0.541586 0.828720 0.403091 O\n0.563438 0.575023 0.383869 O\n0.474974 0.874478 0.008855 O\n0.530673 0.374593 0.009388 O\n0.628983 0.074462 0.383278 O\n0.659710 0.328845 0.403408 O\n0.604769 0.767090 0.149879 O\n0.728533 0.819526 0.511435 O\n0.673427 0.149245 0.202984 O\n0.826573 0.850755 0.797016 O\n0.771467 0.180474 0.488565 O\n0.895231 0.232910 0.850121 O\n0.840290 0.671155 0.596592 O\n0.871017 0.925538 0.616722 O\n0.969327 0.625407 0.990612 O\n0.936562 0.424977 0.616131 O\n0.958414 0.171280 0.596909 O\n0.980556 0.683305 0.502642 O\n0.925569 0.654989 0.213727 O\n0.969549 0.267487 0.149220 O\n0.976732 0.882337 0.011790 O\n",
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"P",
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"C",
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"chemical_system": "C-H-N-O-P-Zn",
"density": 2.0606600479097286,
"density_atomic": 0.10200873600610492,
"volume": 1646.9177697677353,
"volume_molar": 5.903553946242009,
"formula_full": "Zn8 P12 H76 C16 N8 O48",
"formula_reduced": "Zn2P3H19C4(NO6)2",
"formula_anonymous": "A2B2C3D4E12F19",
"energy": -993.23599502,
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"updated_at": "2021-11-28T01:37:27.850000Z",
"spacegroup": 2
},
{
"id": "mp-1203588",
"created_at": "2022-09-04T14:47:22.966777Z",
"structure_string": "Na6 B6 H8 O16\n1.0\n3.887527 6.459206 0.000000\n-3.887527 6.459206 0.000000\n0.000000 1.035360 7.027167\nNa B H O\n6 6 8 16\ndirect\n0.828169 0.015283 0.045371 Na\n0.015283 0.828169 0.545371 Na\n0.263941 0.080018 0.151425 Na\n0.080018 0.263941 0.651425 Na\n0.499194 0.532237 0.122100 Na\n0.532237 0.499194 0.622100 Na\n0.096545 0.537134 0.251276 B\n0.537134 0.096545 0.751276 B\n0.738859 0.713405 0.810737 B\n0.713405 0.738859 0.310737 B\n0.354643 0.879363 0.810183 B\n0.879363 0.354643 0.310183 B\n0.377016 0.879406 0.515596 H\n0.879406 0.377016 0.015596 H\n0.325635 0.411937 0.431038 H\n0.411937 0.325635 0.931038 H\n0.193132 0.748218 0.979391 H\n0.748218 0.193132 0.479391 H\n0.084608 0.535391 0.956866 H\n0.535391 0.084608 0.456866 H\n0.288548 0.862437 0.626019 O\n0.862437 0.288548 0.126019 O\n0.244506 0.546630 0.366535 O\n0.546630 0.244506 0.866535 O\n0.205072 0.875732 0.964501 O\n0.875732 0.205072 0.464501 O\n0.184537 0.526522 0.046260 O\n0.526522 0.184537 0.546260 O\n0.068227 0.361795 0.319017 O\n0.361795 0.068227 0.819017 O\n0.905156 0.730056 0.267430 O\n0.730056 0.905156 0.767430 O\n0.556794 0.701281 0.840354 O\n0.701281 0.556794 0.340354 O\n0.916384 0.545650 0.823120 O\n0.545650 0.916384 0.323120 O\n",
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{
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"created_at": "2022-09-04T14:41:07.690961Z",
"structure_string": "Zr4 H24 N4 O4 F20\n1.0\n7.608249 0.000000 0.000000\n0.000000 6.871552 0.000000\n0.000000 4.589124 10.500277\nZr H N O F\n4 24 4 4 20\ndirect\n0.558138 0.721354 0.543725 Zr\n0.941862 0.721354 0.043725 Zr\n0.441862 0.278646 0.456275 Zr\n0.058138 0.278646 0.956275 Zr\n0.453594 0.463248 0.807106 H\n0.046406 0.463248 0.307106 H\n0.546406 0.536752 0.192894 H\n0.953594 0.536752 0.692894 H\n0.657826 0.502484 0.807644 H\n0.842174 0.502484 0.307644 H\n0.342174 0.497516 0.192356 H\n0.157826 0.497516 0.692356 H\n0.065875 0.833781 0.295174 H\n0.434125 0.833781 0.795174 H\n0.934125 0.166219 0.704826 H\n0.565875 0.166219 0.204826 H\n0.935997 0.884046 0.394041 H\n0.564003 0.884046 0.894041 H\n0.064003 0.115954 0.605959 H\n0.435997 0.115954 0.105959 H\n0.151977 0.823224 0.434442 H\n0.348023 0.823224 0.934442 H\n0.848023 0.176776 0.565558 H\n0.651977 0.176776 0.065558 H\n0.101848 0.057057 0.318447 H\n0.398152 0.057057 0.818447 H\n0.898152 0.942943 0.681553 H\n0.601848 0.942943 0.181553 H\n0.064778 0.900395 0.361352 N\n0.435222 0.900395 0.861352 N\n0.935222 0.099605 0.638648 N\n0.564778 0.099605 0.138648 N\n0.546898 0.571346 0.765327 O\n0.953102 0.571346 0.265327 O\n0.453102 0.428654 0.234673 O\n0.046898 0.428654 0.734673 O\n0.571102 0.988662 0.596695 F\n0.928898 0.988662 0.096695 F\n0.428898 0.011338 0.403305 F\n0.071102 0.011338 0.903305 F\n0.297382 0.691915 0.600677 F\n0.202618 0.691915 0.100677 F\n0.702618 0.308085 0.399323 F\n0.797382 0.308085 0.899323 F\n0.816897 0.713416 0.611256 F\n0.683103 0.713416 0.111256 F\n0.183103 0.286584 0.388744 F\n0.316897 0.286584 0.888744 F\n0.708239 0.807913 0.383667 F\n0.791761 0.807913 0.883667 F\n0.291761 0.192087 0.616333 F\n0.208239 0.192087 0.116333 F\n0.598243 0.396352 0.587729 F\n0.901757 0.396352 0.087729 F\n0.401757 0.603648 0.412271 F\n0.098243 0.603648 0.912271 F\n",
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"spacegroup": 14
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{
"id": "mp-775328",
"created_at": "2022-09-04T14:48:18.714578Z",
"structure_string": "Li8 Ti4 Ni12 O32\n1.0\n7.984786 0.000000 0.000000\n0.000000 8.164972 0.000000\n0.000000 0.000000 8.420092\nLi Ti Ni O\n8 4 12 32\ndirect\n0.493867 0.494655 0.504350 Li\n0.757958 0.757206 0.750247 Li\n0.742042 0.242794 0.250247 Li\n0.006133 0.505345 0.004350 Li\n0.993867 0.005345 0.495650 Li\n0.257958 0.742794 0.249753 Li\n0.242042 0.257206 0.749753 Li\n0.506133 0.994655 0.995650 Li\n0.635625 0.384249 0.875255 Ti\n0.864375 0.615751 0.375255 Ti\n0.135625 0.115751 0.124745 Ti\n0.364375 0.884249 0.624745 Ti\n0.624894 0.629000 0.121245 Ni\n0.624539 0.878116 0.375742 Ni\n0.626653 0.124472 0.627759 Ni\n0.873347 0.875528 0.127759 Ni\n0.875461 0.121884 0.875742 Ni\n0.875106 0.371000 0.621245 Ni\n0.124894 0.871000 0.878755 Ni\n0.124539 0.621884 0.624258 Ni\n0.126653 0.375528 0.372241 Ni\n0.373347 0.624472 0.872241 Ni\n0.375461 0.378116 0.124258 Ni\n0.375106 0.129000 0.378755 Ni\n0.609071 0.614938 0.869475 O\n0.610504 0.389606 0.110622 O\n0.610547 0.119559 0.403715 O\n0.632144 0.634006 0.372588 O\n0.618978 0.895584 0.617548 O\n0.639851 0.859733 0.135234 O\n0.641227 0.132510 0.853692 O\n0.637921 0.356596 0.637220 O\n0.862079 0.643404 0.137220 O\n0.858773 0.867490 0.353692 O\n0.860149 0.140267 0.635234 O\n0.881022 0.104416 0.117548 O\n0.867856 0.365994 0.872588 O\n0.889453 0.880441 0.903715 O\n0.889496 0.610394 0.610622 O\n0.890929 0.385062 0.369475 O\n0.109071 0.885062 0.130525 O\n0.110504 0.110394 0.889378 O\n0.110547 0.380441 0.596285 O\n0.132144 0.865994 0.627412 O\n0.118978 0.604416 0.382452 O\n0.139851 0.640267 0.864766 O\n0.141227 0.367490 0.146308 O\n0.137921 0.143404 0.362780 O\n0.362079 0.856596 0.862780 O\n0.358773 0.632510 0.646308 O\n0.360149 0.359733 0.364766 O\n0.381022 0.395584 0.882452 O\n0.367856 0.134006 0.127412 O\n0.389453 0.619559 0.096285 O\n0.389496 0.889606 0.389378 O\n0.390929 0.114938 0.630525 O\n",
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"formula_full": "Li8 Ti4 Ni12 O32",
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},
{
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"volume": 744.942670680547,
"volume_molar": 5.902828448642867,
"formula_full": "H40 Se4 O32",
"formula_reduced": "H10SeO8",
"formula_anonymous": "AB8C10",
"energy": -401.21146524,
"energy_per_atom": -5.279098226842105,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -379.22746524,
"band_gap": 3.9706,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0005365,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:58.411000Z",
"spacegroup": 62
}
]
}