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{
"id": "mp-1199620",
"created_at": "2022-09-04T14:42:56.561026Z",
"structure_string": "Li8 H40 C32 O28 F72\n1.0\n-7.473399 0.000000 0.371521\n0.001454 0.000000 -12.126452\n0.000000 -23.245989 0.000000\nLi H C O F\n8 40 32 28 72\ndirect\n0.828410 0.421064 0.923426 Li\n0.171590 0.078936 0.423426 Li\n0.171590 0.578936 0.076574 Li\n0.828410 0.921064 0.576574 Li\n0.663350 0.370581 0.052501 Li\n0.336650 0.129419 0.552501 Li\n0.336650 0.629419 0.947499 Li\n0.663350 0.870581 0.447499 Li\n0.491379 0.518520 0.115805 H\n0.508621 0.981480 0.615805 H\n0.508621 0.481480 0.884195 H\n0.491379 0.018520 0.384195 H\n0.022473 0.603049 0.894852 H\n0.977527 0.896951 0.394852 H\n0.977527 0.396951 0.105148 H\n0.022473 0.103049 0.605148 H\n0.048347 0.513721 0.846541 H\n0.951653 0.986279 0.346541 H\n0.951653 0.486279 0.153459 H\n0.048347 0.013721 0.653459 H\n0.444204 0.398618 0.137535 H\n0.555796 0.101381 0.637535 H\n0.555796 0.601382 0.862465 H\n0.444204 0.898618 0.362465 H\n0.965739 0.304640 0.003469 H\n0.034261 0.195360 0.503469 H\n0.034261 0.695360 0.996531 H\n0.965739 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0.855850 C\n0.332624 0.329434 0.355850 C\n0.332624 0.829434 0.144150 C\n0.667376 0.670566 0.644150 C\n0.891685 0.183800 0.092803 C\n0.108315 0.316200 0.592803 C\n0.108315 0.816200 0.907197 C\n0.891685 0.683800 0.407197 C\n0.796409 0.089968 0.055196 C\n0.203591 0.410032 0.555196 C\n0.203591 0.910032 0.944804 C\n0.796409 0.589968 0.444804 C\n0.803006 0.180001 0.154364 C\n0.196994 0.319999 0.654364 C\n0.196994 0.819999 0.845636 C\n0.803006 0.680001 0.345636 C\n0.095856 0.158689 0.099327 C\n0.904144 0.341311 0.599327 C\n0.904144 0.841311 0.900673 C\n0.095856 0.658689 0.400673 C\n0.606708 0.353999 0.889901 O\n0.393292 0.146001 0.389901 O\n0.393292 0.646001 0.110099 O\n0.606708 0.853999 0.610099 O\n0.876274 0.284753 0.067982 O\n0.123726 0.215247 0.567982 O\n0.123726 0.715247 0.932018 O\n0.876274 0.784753 0.432018 O\n0.012566 0.337541 0.965965 O\n0.987434 0.162459 0.465965 O\n0.987434 0.662459 0.034035 O\n0.012566 0.837541 0.534035 O\n0.980328 0.528199 0.881045 O\n0.019672 0.971801 0.381045 O\n0.019672 0.471801 0.118955 O\n0.980328 0.028199 0.618955 O\n0.524276 0.440144 0.111641 O\n0.475724 0.059856 0.611641 O\n0.475724 0.559856 0.888359 O\n0.524276 0.940144 0.388359 O\n0.487352 0.310689 0.995547 O\n0.512648 0.189311 0.495547 O\n0.512648 0.689311 0.004453 O\n0.487352 0.810689 0.504453 O\n0.746004 0.501792 0.997742 O\n0.253996 0.998208 0.497742 O\n0.253996 0.498208 0.002258 O\n0.746004 0.001792 0.502258 O\n0.857577 0.342005 0.794576 F\n0.142423 0.157995 0.294576 F\n0.142423 0.657995 0.205424 F\n0.857577 0.842005 0.705424 F\n0.635414 0.280961 0.739625 F\n0.364586 0.219039 0.239625 F\n0.364586 0.719039 0.260375 F\n0.635414 0.780961 0.760375 F\n0.626703 0.442744 0.781453 F\n0.373297 0.057256 0.281453 F\n0.373297 0.557256 0.218547 F\n0.626703 0.942744 0.718547 F\n0.304474 0.357267 0.811644 F\n0.695526 0.142733 0.311644 F\n0.695526 0.642733 0.188356 F\n0.304474 0.857267 0.688356 F\n0.337923 0.182176 0.792927 F\n0.662077 0.317824 0.292927 F\n0.662077 0.817824 0.207073 F\n0.337923 0.682176 0.707073 F\n0.289121 0.236043 0.881407 F\n0.710879 0.263957 0.381407 F\n0.710879 0.763957 0.118593 F\n0.289121 0.736043 0.618593 F\n0.840200 0.186403 0.873679 F\n0.159800 0.313597 0.373679 F\n0.159800 0.813597 0.126321 F\n0.840200 0.686403 0.626321 F\n0.667445 0.102974 0.809429 F\n0.332555 0.397026 0.309429 F\n0.332555 0.897026 0.190571 F\n0.667445 0.602974 0.690571 F\n0.576016 0.116436 0.898857 F\n0.423984 0.383564 0.398857 F\n0.423984 0.883564 0.101143 F\n0.576016 0.616436 0.601143 F\n0.838721 0.986755 0.071298 F\n0.161279 0.513245 0.571298 F\n0.161279 0.013245 0.928702 F\n0.838721 0.486755 0.428702 F\n0.614665 0.094295 0.058315 F\n0.385335 0.405705 0.558315 F\n0.385335 0.905705 0.941685 F\n0.614665 0.594295 0.441685 F\n0.841652 0.103396 0.999035 F\n0.158348 0.396604 0.499035 F\n0.158348 0.896604 0.000965 F\n0.841652 0.603396 0.500965 F\n0.785545 0.077030 0.177226 F\n0.214455 0.422970 0.677226 F\n0.214455 0.922970 0.822774 F\n0.785545 0.577030 0.322774 F\n0.900924 0.244823 0.191712 F\n0.099076 0.255177 0.691712 F\n0.099076 0.755177 0.808288 F\n0.900924 0.744823 0.308288 F\n0.636858 0.220478 0.151651 F\n0.363142 0.279522 0.651651 F\n0.363142 0.779522 0.848349 F\n0.636858 0.720478 0.348349 F\n0.127317 0.071768 0.133658 F\n0.872683 0.428232 0.633658 F\n0.872683 0.928232 0.866342 F\n0.127317 0.571768 0.366342 F\n0.188808 0.248587 0.120920 F\n0.811192 0.251413 0.620920 F\n0.811192 0.751413 0.879080 F\n0.188808 0.748587 0.379080 F\n0.168813 0.138439 0.046480 F\n0.831187 0.361561 0.546480 F\n0.831187 0.861561 0.953520 F\n0.168813 0.638439 0.453520 F\n",
"nsites": 180,
"nelements": 5,
"elements": [
"Li",
"H",
"C",
"O",
"F"
],
"chemical_system": "C-F-H-Li-O",
"density": 1.809815303870349,
"density_atomic": 0.08544273552254793,
"volume": 2106.674123893176,
"volume_molar": 7.048160060852435,
"formula_full": "Li8 H40 C32 O28 F72",
"formula_reduced": "Li2H10C8O7F18",
"formula_anonymous": "A2B7C8D10E18",
"energy": -1022.5097746,
"energy_per_atom": -5.680609858888889,
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"is_stable": null,
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"energy_uncorrected": -970.0097746,
"band_gap": 5.4884,
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"updated_at": "2021-11-28T01:35:56.318000Z",
"spacegroup": 14
},
{
"id": "mp-1204115",
"created_at": "2022-09-04T14:47:10.392757Z",
"structure_string": "Cd8 H72 C32 O68\n1.0\n-7.067156 0.000000 1.169430\n-0.020240 0.000000 -16.329076\n0.000000 -16.219973 0.000000\nCd H C O\n8 72 32 68\ndirect\n0.511816 0.551269 0.243598 Cd\n0.011816 0.051269 0.256402 Cd\n0.488184 0.448731 0.756402 Cd\n0.988184 0.948731 0.743598 Cd\n0.475780 0.751726 0.549498 Cd\n0.975780 0.251726 0.950502 Cd\n0.524220 0.248274 0.450502 Cd\n0.024220 0.748274 0.049498 Cd\n0.875597 0.829574 0.510668 H\n0.375597 0.329574 0.989332 H\n0.124403 0.170426 0.489332 H\n0.624403 0.670426 0.010668 H\n0.867396 0.802862 0.606489 H\n0.367396 0.302862 0.893511 H\n0.132604 0.197138 0.393511 H\n0.632604 0.697138 0.106489 H\n0.088294 0.689868 0.487155 H\n0.588294 0.189868 0.012845 H\n0.911706 0.310132 0.512845 H\n0.411706 0.810132 0.987155 H\n0.075422 0.666975 0.584953 H\n0.575422 0.166975 0.915047 H\n0.924578 0.333025 0.415047 H\n0.424578 0.833025 0.084953 H\n0.529214 0.600704 0.618494 H\n0.029214 0.100704 0.881506 H\n0.470786 0.399296 0.381506 H\n0.970786 0.899296 0.118494 H\n0.437176 0.580829 0.529988 H\n0.937176 0.080829 0.970012 H\n0.562824 0.419171 0.470012 H\n0.062824 0.919171 0.029988 H\n0.428736 0.902655 0.467763 H\n0.928736 0.402655 0.032237 H\n0.571264 0.097345 0.532237 H\n0.071264 0.597345 0.967763 H\n0.273351 0.894626 0.538643 H\n0.773351 0.394626 0.961357 H\n0.726649 0.105374 0.461357 H\n0.226649 0.605374 0.038643 H\n0.784949 0.611485 0.369041 H\n0.284949 0.111485 0.130959 H\n0.215051 0.388515 0.630959 H\n0.715051 0.888515 0.869041 H\n0.588821 0.635832 0.391935 H\n0.088821 0.135832 0.108065 H\n0.411179 0.364168 0.608065 H\n0.911179 0.864168 0.891935 H\n0.207926 0.567779 0.355811 H\n0.707926 0.067779 0.144189 H\n0.792074 0.432221 0.644189 H\n0.292074 0.932221 0.855811 H\n0.137908 0.485161 0.309979 H\n0.637908 0.985161 0.190021 H\n0.862092 0.514839 0.690021 H\n0.362092 0.014839 0.809979 H\n0.426242 0.472094 0.092678 H\n0.926242 0.972094 0.407322 H\n0.573758 0.527906 0.907322 H\n0.073758 0.027906 0.592678 H\n0.232025 0.493148 0.122693 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O\n0.648516 0.588223 0.371875 O\n0.148516 0.088223 0.128125 O\n0.351484 0.411777 0.628125 O\n0.851484 0.911777 0.871875 O\n0.210150 0.542342 0.301225 O\n0.710150 0.042342 0.198775 O\n0.789850 0.457658 0.698775 O\n0.289850 0.957658 0.801225 O\n0.365127 0.519172 0.114327 O\n0.865127 0.019172 0.385673 O\n0.634873 0.480828 0.885673 O\n0.134873 0.980828 0.614327 O\n0.813362 0.555950 0.191537 O\n0.313362 0.055950 0.308463 O\n0.186638 0.444050 0.808463 O\n0.686638 0.944050 0.691537 O\n0.766599 0.478253 0.519300 O\n0.266599 0.978253 0.980700 O\n0.233401 0.521747 0.480700 O\n0.733401 0.021747 0.019300 O\n",
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"elements": [
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"C",
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],
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"density": 2.1678711940586797,
"density_atomic": 0.09614507055945201,
"volume": 1872.1708658864177,
"volume_molar": 6.263598045077273,
"formula_full": "Cd8 H72 C32 O68",
"formula_reduced": "Cd2H18C8O17",
"formula_anonymous": "A2B8C17D18",
"energy": -1087.53520039,
"energy_per_atom": -6.041862224388889,
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"updated_at": "2021-11-28T01:37:48.258000Z",
"spacegroup": 14
},
{
"id": "mp-600109",
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{
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{
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{
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{
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0.604286 0.350379 Si\n0.381228 0.098069 0.683715 Si\n0.887355 0.297634 0.017046 Si\n0.381209 0.297682 0.482950 Si\n0.887378 0.604262 0.149622 Si\n0.687833 0.098106 0.816291 Si\n0.589739 0.702372 0.982956 Si\n0.083514 0.395778 0.649618 Si\n0.283081 0.901902 0.316286 Si\n0.233998 0.335427 0.952225 Si\n0.650048 0.913137 0.285555 Si\n0.072342 0.751497 0.618895 Si\n0.736942 0.664620 0.452224 Si\n0.320882 0.086875 0.785560 Si\n0.898551 0.248530 0.118895 Si\n0.320881 0.248552 0.381107 Si\n0.898590 0.664596 0.047778 Si\n0.736953 0.086894 0.714438 Si\n0.650072 0.751491 0.881113 Si\n0.072327 0.335427 0.547772 Si\n0.233983 0.913100 0.214434 Si\n0.955489 0.120584 0.967075 Si\n0.864880 0.849459 0.300402 Si\n0.136069 0.030011 0.633745 Si\n0.015452 0.879448 0.467077 Si\n0.106063 0.150588 0.800401 Si\n0.834894 0.970039 0.133748 Si\n0.106036 0.970043 0.366257 Si\n0.834908 0.879430 0.032931 Si\n0.015466 0.150616 0.699588 Si\n0.864898 0.029989 0.866257 Si\n0.136049 0.120611 0.532931 Si\n0.955488 0.849442 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O\n0.659264 0.762880 0.935362 O\n0.074227 0.326135 0.602026 O\n0.222460 0.910641 0.268685 O\n0.564446 0.556984 0.987665 O\n0.428398 0.022158 0.320958 O\n0.963532 0.421224 0.654391 O\n0.406479 0.443056 0.487662 O\n0.542514 0.977863 0.820960 O\n0.007361 0.578807 0.154398 O\n0.542437 0.578997 0.345667 O\n0.007606 0.442952 0.012375 O\n0.406681 0.978086 0.678942 O\n0.428509 0.421032 0.845670 O\n0.963316 0.557067 0.512372 O\n0.564251 0.021909 0.178937 O\n0.564343 0.421141 0.916668 O\n0.564521 0.157717 0.249979 O\n0.827744 0.420955 0.583348 O\n0.406599 0.578898 0.416666 O\n0.406401 0.842289 0.749983 O\n0.143165 0.579077 0.083353 O\n",
"nsites": 180,
"nelements": 2,
"elements": [
"Si",
"O"
],
"chemical_system": "O-Si",
"density": 1.5798092167162228,
"density_atomic": 0.04750242649226945,
"volume": 3789.2801124442185,
"volume_molar": 12.677543453448727,
"formula_full": "Si60 O120",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy": -1503.2126388399995,
"energy_per_atom": -8.351181326888886,
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"is_stable": null,
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"band_gap": 5.5917,
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"total_magnetization": 0.0002077,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:42.895000Z",
"spacegroup": 178
},
{
"id": "mp-1182704",
"created_at": "2022-09-04T14:44:14.878232Z",
"structure_string": "Ca12 Zn24 P24 O120\n1.0\n16.696070 0.000000 0.000000\n0.000000 22.805522 0.000000\n0.000000 0.000000 6.716860\nCa Zn P O\n12 24 24 120\ndirect\n0.737932 0.544988 0.256324 Ca\n0.262068 0.455012 0.756324 Ca\n0.737932 0.955012 0.756324 Ca\n0.262068 0.044988 0.256324 Ca\n0.754267 0.620779 0.752060 Ca\n0.245733 0.379221 0.252060 Ca\n0.754267 0.879221 0.252060 Ca\n0.245733 0.120779 0.752060 Ca\n0.757635 0.288641 0.766842 Ca\n0.242365 0.711359 0.266842 Ca\n0.757635 0.211359 0.266842 Ca\n0.242365 0.788641 0.766842 Ca\n0.541157 0.419729 0.199590 Zn\n0.458843 0.580271 0.699590 Zn\n0.541157 0.080271 0.699590 Zn\n0.458843 0.919729 0.199590 Zn\n0.972266 0.417014 0.321922 Zn\n0.027734 0.582986 0.821922 Zn\n0.972266 0.082986 0.821922 Zn\n0.027734 0.917014 0.321922 Zn\n0.463617 0.585739 0.201197 Zn\n0.536383 0.414261 0.701197 Zn\n0.463617 0.914261 0.701197 Zn\n0.536383 0.085739 0.201197 Zn\n0.031218 0.584356 0.319963 Zn\n0.968782 0.415644 0.819963 Zn\n0.031218 0.915644 0.819963 Zn\n0.968782 0.084356 0.319963 Zn\n0.474214 0.248766 0.191933 Zn\n0.525786 0.751234 0.691933 Zn\n0.474214 0.251234 0.691933 Zn\n0.525786 0.748766 0.191933 Zn\n0.956982 0.745816 0.813534 Zn\n0.043018 0.254184 0.313534 Zn\n0.956982 0.754184 0.313534 Zn\n0.043018 0.245816 0.813534 Zn\n0.599505 0.525196 0.942427 P\n0.400495 0.474804 0.442427 P\n0.599505 0.974804 0.442427 P\n0.400495 0.025196 0.942427 P\n0.897559 0.520579 0.564488 P\n0.102441 0.479421 0.064488 P\n0.897559 0.979421 0.064488 P\n0.102441 0.020579 0.564488 P\n0.595543 0.644740 0.452434 P\n0.404457 0.355260 0.952434 P\n0.595543 0.855260 0.952434 P\n0.404457 0.144740 0.452434 P\n0.891902 0.643370 0.071912 P\n0.108098 0.356629 0.571912 P\n0.891902 0.856630 0.571912 P\n0.108098 0.143371 0.071912 P\n0.609151 0.312265 0.447311 P\n0.390849 0.687735 0.947311 P\n0.609151 0.187735 0.947311 P\n0.390849 0.812265 0.447311 P\n0.906704 0.308900 0.068267 P\n0.093296 0.691100 0.568267 P\n0.906704 0.191100 0.568267 P\n0.093296 0.808900 0.068267 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O\n0.269399 0.936593 0.502257 O\n0.783070 0.438681 0.067156 O\n0.216930 0.561319 0.567156 O\n0.783070 0.061319 0.567156 O\n0.216930 0.938681 0.067156 O\n0.719430 0.727542 0.965475 O\n0.280570 0.272458 0.465475 O\n0.719430 0.772458 0.465475 O\n0.280570 0.227542 0.965475 O\n0.763743 0.732529 0.521783 O\n0.236257 0.267471 0.021784 O\n0.763743 0.767471 0.021784 O\n0.236257 0.232529 0.521783 O\n0.743346 0.397601 0.000722 O\n0.256654 0.602399 0.500722 O\n0.743346 0.102399 0.500722 O\n0.256654 0.897601 0.000722 O\n0.779979 0.399006 0.550383 O\n0.220021 0.600994 0.050383 O\n0.779979 0.100994 0.050383 O\n0.220021 0.899006 0.550383 O\n",
"nsites": 180,
"nelements": 4,
"elements": [
"Ca",
"Zn",
"P",
"O"
],
"chemical_system": "Ca-O-P-Zn",
"density": 3.060713915187732,
"density_atomic": 0.0703804330173444,
"volume": 2557.529021676255,
"volume_molar": 8.556555425733055,
"formula_full": "Ca12 Zn24 P24 O120",
"formula_reduced": "CaZn2(PO5)2",
"formula_anonymous": "AB2C2D10",
"energy": -1147.26666052,
"energy_per_atom": -6.373703669555555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -1127.94666052,
"band_gap": 0.9245,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 24.0000083,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:36.487000Z",
"spacegroup": 29
}
]
}