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{
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{
"id": "mp-1232078",
"created_at": "2022-09-04T14:43:16.683113Z",
"structure_string": "Er8 Mg4 Se16\n1.0\n-7.416761 0.000000 0.000000\n-0.002874 -8.594184 0.000000\n1.287809 2.178866 13.596898\nEr Mg Se\n8 4 16\ndirect\n0.864020 0.300238 0.700047 Er\n0.135980 0.699762 0.299953 Er\n0.758165 0.125853 0.000478 Er\n0.241835 0.874147 0.999522 Er\n0.631656 0.444956 0.298831 Er\n0.368344 0.555044 0.701169 Er\n0.631952 0.954780 0.301597 Er\n0.368048 0.045220 0.698403 Er\n0.867391 0.800406 0.702292 Mg\n0.132609 0.199594 0.297708 Mg\n0.751074 0.623302 0.996985 Mg\n0.248926 0.376698 0.003015 Mg\n0.903938 0.353505 0.896801 Se\n0.096062 0.646495 0.103199 Se\n0.894019 0.844858 0.891464 Se\n0.105981 0.155142 0.108536 Se\n0.824766 0.219073 0.374808 Se\n0.175234 0.780927 0.625192 Se\n0.811038 0.719009 0.377467 Se\n0.188962 0.280991 0.622533 Se\n0.693726 0.022893 0.625642 Se\n0.306274 0.977107 0.374358 Se\n0.692666 0.539882 0.626421 Se\n0.307334 0.460118 0.373579 Se\n0.603690 0.897436 0.104143 Se\n0.396310 0.102564 0.895857 Se\n0.597250 0.405492 0.102126 Se\n0.402750 0.594508 0.897874 Se\n",
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],
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"formula_full": "Er8 Mg4 Se16",
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"formula_anonymous": "AB2C4",
"energy": -148.49973035,
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},
{
"id": "mp-1182715",
"created_at": "2022-09-04T14:42:08.233483Z",
"structure_string": "Cu4 H24 C16 O32\n1.0\n8.680332 0.000000 0.000000\n0.000000 9.162790 0.000000\n0.000000 0.000000 10.896558\nCu H C O\n4 24 16 32\ndirect\n0.000000 0.500000 0.500000 Cu\n0.500000 0.500000 0.000000 Cu\n0.500000 0.000000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.093649 0.144134 0.783473 H\n0.230258 0.815821 0.572047 H\n0.906351 0.855866 0.216527 H\n0.116486 0.034198 0.356014 H\n0.093649 0.355866 0.283473 H\n0.906351 0.644134 0.716527 H\n0.593649 0.355866 0.216527 H\n0.116486 0.465802 0.856014 H\n0.730258 0.815821 0.927953 H\n0.383514 0.534198 0.356014 H\n0.269742 0.184179 0.072047 H\n0.769742 0.315821 0.927953 H\n0.406351 0.855866 0.283473 H\n0.616486 0.034198 0.143986 H\n0.883514 0.534198 0.143986 H\n0.883514 0.965802 0.643986 H\n0.230258 0.684179 0.072047 H\n0.269742 0.315821 0.572047 H\n0.406351 0.644134 0.783473 H\n0.593649 0.144134 0.716527 H\n0.730258 0.684179 0.427953 H\n0.769742 0.184179 0.427953 H\n0.383514 0.965802 0.856014 H\n0.616486 0.465802 0.643986 H\n0.054971 0.507955 0.774776 C\n0.770205 0.764588 0.013941 C\n0.554971 0.992045 0.225224 C\n0.945029 0.492045 0.225224 C\n0.945029 0.007955 0.725224 C\n0.270205 0.764588 0.486059 C\n0.729795 0.264588 0.013941 C\n0.229795 0.264588 0.486059 C\n0.729795 0.235412 0.513941 C\n0.229795 0.235412 0.986059 C\n0.445029 0.492045 0.274776 C\n0.054971 0.992045 0.274776 C\n0.554971 0.507955 0.725224 C\n0.445029 0.007955 0.774776 C\n0.770205 0.735412 0.513941 C\n0.270205 0.735412 0.986059 C\n0.408648 0.961544 0.671131 O\n0.381337 0.832919 0.429554 O\n0.408648 0.538456 0.171131 O\n0.948898 0.606187 0.797965 O\n0.591352 0.038456 0.328869 O\n0.448898 0.893813 0.202035 O\n0.551102 0.393813 0.297965 O\n0.118663 0.332919 0.429554 O\n0.948898 0.893813 0.297965 O\n0.287687 0.350660 0.946264 O\n0.287687 0.149340 0.446264 O\n0.551102 0.106187 0.797965 O\n0.448898 0.606187 0.702035 O\n0.908648 0.538456 0.328869 O\n0.051102 0.106187 0.702035 O\n0.051102 0.393813 0.202035 O\n0.618663 0.167081 0.570446 O\n0.908648 0.961544 0.828869 O\n0.591352 0.461544 0.828869 O\n0.118663 0.167081 0.929554 O\n0.881337 0.667081 0.570446 O\n0.881337 0.832919 0.070446 O\n0.787687 0.350660 0.553736 O\n0.712313 0.649340 0.053736 O\n0.381337 0.667081 0.929554 O\n0.618663 0.332919 0.070446 O\n0.091352 0.038456 0.171131 O\n0.212313 0.850660 0.946264 O\n0.712313 0.850660 0.553736 O\n0.091352 0.461544 0.671131 O\n0.787687 0.149340 0.053736 O\n0.212313 0.649340 0.446264 O\n",
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],
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"density_atomic": 0.08769204299706053,
"volume": 866.6692826685262,
"volume_molar": 6.867374227102755,
"formula_full": "Cu4 H24 C16 O32",
"formula_reduced": "CuH6(CO2)4",
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"energy": -488.22354553,
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"band_gap": 0.5218,
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"updated_at": "2021-11-28T01:35:40.614000Z",
"spacegroup": 61
},
{
"id": "mp-1173840",
"created_at": "2022-09-04T14:41:21.189699Z",
"structure_string": "Na4 Ca4 H24 S8 N4 O36\n1.0\n7.536742 -0.405281 0.000000\n-2.261981 10.305368 0.000000\n0.000000 0.000000 11.290892\nNa Ca H S N O\n4 4 24 8 4 36\ndirect\n0.106246 0.716998 0.180700 Na\n0.106246 0.216998 0.319300 Na\n0.888213 0.780618 0.682700 Na\n0.888213 0.280618 0.817300 Na\n0.399445 0.683369 0.598802 Ca\n0.399445 0.183369 0.901198 Ca\n0.597911 0.816468 0.098869 Ca\n0.597911 0.316468 0.401131 Ca\n0.181334 0.936691 0.550598 H\n0.019632 0.650187 0.500664 H\n0.985024 0.551706 0.606241 H\n0.181334 0.436691 0.949402 H\n0.019632 0.150187 0.999336 H\n0.985024 0.051706 0.893759 H\n0.142302 0.543016 0.864036 H\n0.142302 0.043016 0.635964 H\n0.343743 0.877959 0.402073 H\n0.464005 0.965985 0.499362 H\n0.343743 0.377959 0.097927 H\n0.464005 0.465985 0.000638 H\n0.647357 0.621702 0.902955 H\n0.647357 0.121702 0.597045 H\n0.829642 0.958860 0.361483 H\n0.734884 0.589661 0.024569 H\n0.829642 0.458860 0.138517 H\n0.014394 0.948012 0.106883 H\n0.979898 0.850177 0.000710 H\n0.734884 0.089661 0.475431 H\n0.959885 0.504207 0.026157 H\n0.014394 0.448012 0.393117 H\n0.979898 0.350177 0.499290 H\n0.959885 0.004207 0.473843 H\n0.255242 0.807343 0.874280 S\n0.255242 0.307343 0.625720 S\n0.402077 0.544040 0.298461 S\n0.596296 0.955480 0.795790 S\n0.402077 0.044040 0.201539 S\n0.596296 0.455480 0.704210 S\n0.743657 0.692264 0.374401 S\n0.743657 0.192264 0.125599 S\n0.383797 0.945876 0.826604 N\n0.383797 0.445876 0.673396 N\n0.615555 0.553434 0.327334 N\n0.615555 0.053434 0.172666 N\n0.078962 0.965115 0.588913 O\n0.066168 0.822485 0.869853 O\n0.062694 0.637860 0.582675 O\n0.078962 0.465115 0.911087 O\n0.066168 0.322485 0.630147 O\n0.062694 0.137860 0.917325 O\n0.306403 0.781626 0.996969 O\n0.273469 0.698522 0.795441 O\n0.331966 0.904732 0.238479 O\n0.364483 0.882060 0.488860 O\n0.306077 0.573049 0.405656 O\n0.384177 0.633678 0.201030 O\n0.306403 0.281626 0.503031 O\n0.273469 0.198522 0.704559 O\n0.331966 0.404732 0.261521 O\n0.364483 0.382060 0.011140 O\n0.306077 0.073049 0.094344 O\n0.384177 0.133678 0.298970 O\n0.611708 0.865990 0.697414 O\n0.695040 0.926138 0.901541 O\n0.629196 0.619711 0.989804 O\n0.665434 0.594552 0.741614 O\n0.722509 0.800098 0.295298 O\n0.693825 0.718043 0.497394 O\n0.611708 0.365990 0.802586 O\n0.695040 0.426138 0.598459 O\n0.629196 0.119711 0.510196 O\n0.665434 0.094552 0.758386 O\n0.722509 0.300098 0.204702 O\n0.693825 0.218043 0.002606 O\n0.935387 0.862732 0.082188 O\n0.933565 0.678385 0.369238 O\n0.895398 0.537169 0.092542 O\n0.935387 0.362732 0.417812 O\n0.933565 0.178385 0.130762 O\n0.895398 0.037169 0.407458 O\n",
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"elements": [
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],
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"density_atomic": 0.09231475393699169,
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"formula_full": "Na4 Ca4 H24 S8 N4 O36",
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{
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"structure_string": "Ni4 P16 O44\n1.0\n8.162292 0.000000 0.000000\n0.000000 9.545062 0.000000\n0.000000 7.358256 11.122703\nNi P O\n4 16 44\ndirect\n0.486205 0.752530 0.281871 Ni\n0.986205 0.247470 0.218129 Ni\n0.513795 0.247470 0.718129 Ni\n0.013795 0.752530 0.781871 Ni\n0.498277 0.330019 0.926837 P\n0.998277 0.669981 0.573163 P\n0.501723 0.669981 0.073163 P\n0.001723 0.330019 0.426837 P\n0.888147 0.683478 0.255837 P\n0.388147 0.316522 0.244163 P\n0.111853 0.316522 0.744163 P\n0.611853 0.683478 0.755837 P\n0.613619 0.137512 0.174693 P\n0.113619 0.862488 0.325307 P\n0.625366 0.666572 0.544268 P\n0.886381 0.137512 0.674693 P\n0.874634 0.666572 0.044268 P\n0.374634 0.333428 0.455732 P\n0.125366 0.333428 0.955732 P\n0.386381 0.862488 0.825307 P\n0.542271 0.770340 0.426311 O\n0.042271 0.229660 0.073689 O\n0.457729 0.229660 0.573689 O\n0.957729 0.770340 0.926311 O\n0.011509 0.530972 0.338115 O\n0.511509 0.469028 0.161885 O\n0.988491 0.469028 0.661885 O\n0.488491 0.530972 0.838115 O\n0.680120 0.721774 0.021651 O\n0.180120 0.278226 0.478349 O\n0.319880 0.278226 0.978349 O\n0.819880 0.721774 0.521651 O\n0.383166 0.518805 0.378195 O\n0.883166 0.481195 0.121805 O\n0.616834 0.481195 0.621805 O\n0.450397 0.172110 0.231472 O\n0.931583 0.746611 0.121814 O\n0.431583 0.253389 0.378186 O\n0.068417 0.253389 0.878186 O\n0.568417 0.746611 0.621814 O\n0.921071 0.988347 0.670297 O\n0.421071 0.011653 0.829703 O\n0.078929 0.011653 0.329703 O\n0.578929 0.988347 0.170297 O\n0.896629 0.305239 0.535324 O\n0.396629 0.694761 0.964676 O\n0.103371 0.694761 0.464676 O\n0.603371 0.305239 0.035324 O\n0.240289 0.847191 0.766993 O\n0.740289 0.152809 0.733007 O\n0.759711 0.152809 0.233007 O\n0.259711 0.847191 0.266993 O\n0.785289 0.637251 0.790358 O\n0.285289 0.362749 0.709642 O\n0.214711 0.362749 0.209642 O\n0.714711 0.637251 0.290358 O\n0.066995 0.754591 0.628148 O\n0.566995 0.245409 0.871852 O\n0.933005 0.245409 0.371852 O\n0.433005 0.754591 0.128148 O\n0.049603 0.172110 0.731472 O\n0.549603 0.827890 0.768528 O\n0.950397 0.827890 0.268528 O\n0.116834 0.518805 0.878195 O\n",
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"formula_full": "Ni4 P16 O44",
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"spacegroup": 14
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{
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"created_at": "2022-09-04T14:48:24.743191Z",
"structure_string": "Fe12 P12 O44\n1.0\n9.737216 0.000000 0.000000\n0.000000 9.732999 0.000000\n0.000000 5.271629 9.143144\nFe P O\n12 12 44\ndirect\n0.876017 0.728299 0.632756 Fe\n0.637102 0.111662 0.377296 Fe\n0.370731 0.081279 0.232783 Fe\n0.376017 0.271701 0.867244 Fe\n0.870731 0.918721 0.267217 Fe\n0.862898 0.111662 0.877296 Fe\n0.137102 0.888338 0.122704 Fe\n0.129269 0.081279 0.732783 Fe\n0.623983 0.728299 0.132756 Fe\n0.629269 0.918721 0.767217 Fe\n0.362898 0.888338 0.622704 Fe\n0.123983 0.271701 0.367244 Fe\n0.571263 0.593905 0.741833 P\n0.085296 0.236236 0.071532 P\n0.071263 0.406095 0.758167 P\n0.161410 0.894200 0.438328 P\n0.661410 0.105800 0.061672 P\n0.414704 0.236236 0.571532 P\n0.585296 0.763764 0.428468 P\n0.338590 0.894200 0.938328 P\n0.838590 0.105800 0.561672 P\n0.928737 0.593905 0.241833 P\n0.914704 0.763764 0.928468 P\n0.428737 0.406095 0.258167 P\n0.522722 0.742688 0.747076 O\n0.225078 0.767740 0.581147 O\n0.727531 0.584990 0.752855 O\n0.529011 0.621729 0.580256 O\n0.041580 0.264655 0.194447 O\n0.492517 0.446765 0.847651 O\n0.992517 0.553235 0.652349 O\n0.029011 0.378271 0.919744 O\n0.213954 0.059430 0.418106 O\n0.227531 0.415010 0.747145 O\n0.242995 0.232118 0.053792 O\n0.723923 0.101725 0.199772 O\n0.725078 0.232260 0.918853 O\n0.502159 0.120681 0.056841 O\n0.514701 0.916700 0.413594 O\n0.014701 0.083300 0.086406 O\n0.002159 0.879319 0.443159 O\n0.022722 0.257312 0.752924 O\n0.458420 0.264655 0.694447 O\n0.223923 0.898275 0.300228 O\n0.286046 0.059430 0.918106 O\n0.742995 0.767882 0.446208 O\n0.257005 0.232118 0.553792 O\n0.713954 0.940570 0.081894 O\n0.776077 0.101725 0.699772 O\n0.541580 0.735345 0.305553 O\n0.977278 0.742688 0.247076 O\n0.997841 0.120681 0.556841 O\n0.985299 0.916700 0.913594 O\n0.485299 0.083300 0.586406 O\n0.497841 0.879319 0.943159 O\n0.274922 0.767740 0.081147 O\n0.276077 0.898275 0.800228 O\n0.757005 0.767882 0.946208 O\n0.772469 0.584990 0.252855 O\n0.786046 0.940570 0.581894 O\n0.970989 0.621729 0.080256 O\n0.007483 0.446765 0.347651 O\n0.507483 0.553235 0.152349 O\n0.958420 0.735345 0.805553 O\n0.470989 0.378271 0.419744 O\n0.272469 0.415010 0.247145 O\n0.774922 0.232260 0.418853 O\n0.477278 0.257312 0.252924 O\n",
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},
{
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"volume_molar": 5.928765687839356,
"formula_full": "Li8 H32 S8 N8 O32",
"formula_reduced": "LiH4SNO4",
"formula_anonymous": "ABCD4E4",
"energy": -512.32363771,
"energy_per_atom": -5.8218595194318175,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -487.45163771,
"band_gap": 5.2707,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:01.558000Z",
"spacegroup": 14
},
{
"id": "mp-561582",
"created_at": "2022-09-04T14:39:09.611248Z",
"structure_string": "W4 S4 Br16\n1.0\n6.481749 0.000000 0.000000\n0.000000 10.459845 0.000000\n0.000000 4.813397 12.778106\nW S Br\n4 4 16\ndirect\n0.932595 0.762137 0.042179 W\n0.067405 0.237863 0.957821 W\n0.432595 0.237863 0.457821 W\n0.567405 0.762137 0.542179 W\n0.263531 0.386393 0.978349 S\n0.236469 0.386393 0.478349 S\n0.763531 0.613607 0.521651 S\n0.736469 0.613607 0.021651 S\n0.721344 0.803395 0.693060 Br\n0.809876 0.200592 0.098369 Br\n0.238782 0.024024 0.071394 Br\n0.778656 0.803395 0.193060 Br\n0.198208 0.624132 0.163926 Br\n0.698208 0.375868 0.336074 Br\n0.761218 0.975976 0.928606 Br\n0.261218 0.024024 0.571394 Br\n0.690124 0.200592 0.598369 Br\n0.221344 0.196605 0.806940 Br\n0.301792 0.624132 0.663926 Br\n0.278656 0.196605 0.306940 Br\n0.190124 0.799408 0.901631 Br\n0.309876 0.799408 0.401631 Br\n0.801792 0.375868 0.836074 Br\n0.738782 0.975976 0.428606 Br\n",
"nsites": 24,
"nelements": 3,
"elements": [
"W",
"S",
"Br"
],
"chemical_system": "Br-S-W",
"density": 4.105836488860012,
"density_atomic": 0.02770303156963471,
"volume": 866.3311789423941,
"volume_molar": 21.738201268199354,
"formula_full": "W4 S4 Br16",
"formula_reduced": "WSBr4",
"formula_anonymous": "ABC4",
"energy": -117.15529231,
"energy_per_atom": -4.881470512916667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -106.59929231,
"band_gap": 1.2761,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0013527,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:40.018000Z",
"spacegroup": 14
}
]
}