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{
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"results": [
{
"id": "mp-1246181",
"created_at": "2022-09-04T14:48:12.602987Z",
"structure_string": "Mn16 Si40 N64\n1.0\n10.800037 0.000000 0.000000\n0.000000 9.809552 0.000000\n0.000000 0.000000 13.375274\nMn Si N\n16 40 64\ndirect\n0.085536 0.136223 0.004965 Mn\n0.585536 0.363777 0.995035 Mn\n0.914464 0.636223 0.495035 Mn\n0.414464 0.863777 0.504965 Mn\n0.914464 0.863777 0.995035 Mn\n0.414464 0.636223 0.004965 Mn\n0.085536 0.363777 0.504965 Mn\n0.585536 0.136223 0.495035 Mn\n0.361148 0.086989 0.058723 Mn\n0.861148 0.413011 0.941277 Mn\n0.638852 0.586989 0.441277 Mn\n0.138852 0.913011 0.558723 Mn\n0.638852 0.913011 0.941277 Mn\n0.138852 0.586989 0.058723 Mn\n0.361148 0.413011 0.558723 Mn\n0.861148 0.086989 0.441277 Mn\n0.396067 0.236934 0.837667 Si\n0.896067 0.263066 0.162333 Si\n0.603933 0.736934 0.662333 Si\n0.103933 0.763066 0.337667 Si\n0.603933 0.763066 0.162333 Si\n0.103933 0.736934 0.837667 Si\n0.396067 0.263066 0.337667 Si\n0.896067 0.236934 0.662333 Si\n0.160967 0.239025 0.717956 Si\n0.660967 0.260975 0.282044 Si\n0.839033 0.739025 0.782044 Si\n0.339033 0.760975 0.217956 Si\n0.839033 0.760975 0.282044 Si\n0.339033 0.739025 0.717956 Si\n0.160967 0.260975 0.217956 Si\n0.660967 0.239025 0.782044 Si\n0.252788 0.981779 0.834580 Si\n0.752788 0.518221 0.165420 Si\n0.747212 0.481779 0.665420 Si\n0.247212 0.018221 0.334580 Si\n0.747212 0.018221 0.165420 Si\n0.247212 0.481779 0.834580 Si\n0.252788 0.518221 0.334580 Si\n0.752788 0.981779 0.665420 Si\n0.982403 0.005558 0.785717 Si\n0.482403 0.494442 0.214283 Si\n0.017597 0.505558 0.714283 Si\n0.517597 0.994442 0.285717 Si\n0.017597 0.994442 0.214283 Si\n0.517597 0.505558 0.785717 Si\n0.982403 0.494442 0.285717 Si\n0.482403 0.005558 0.714283 Si\n0.823420 0.143486 0.964165 Si\n0.323420 0.356514 0.035835 Si\n0.176580 0.643486 0.535835 Si\n0.676580 0.856514 0.464165 Si\n0.176580 0.856514 0.035835 Si\n0.676580 0.643486 0.964165 Si\n0.823420 0.356514 0.464165 Si\n0.323420 0.143486 0.535835 Si\n0.916387 0.255137 0.035060 N\n0.416387 0.244863 0.964940 N\n0.083613 0.755137 0.464940 N\n0.583613 0.744863 0.535060 N\n0.083613 0.744863 0.964940 N\n0.583613 0.755137 0.035060 N\n0.916387 0.244863 0.535060 N\n0.416387 0.255137 0.464940 N\n0.937566 0.050025 0.903641 N\n0.437566 0.449975 0.096359 N\n0.062434 0.550025 0.596359 N\n0.562434 0.949975 0.403641 N\n0.062434 0.949975 0.096359 N\n0.562434 0.550025 0.903641 N\n0.937566 0.449975 0.403641 N\n0.437566 0.050025 0.596359 N\n0.726747 0.257888 0.900133 N\n0.226747 0.242112 0.099867 N\n0.273253 0.757888 0.599867 N\n0.773253 0.742112 0.400133 N\n0.273253 0.742112 0.099867 N\n0.773253 0.757888 0.900133 N\n0.726747 0.242112 0.400133 N\n0.226747 0.257888 0.599867 N\n0.257531 0.973216 0.963400 N\n0.757531 0.526784 0.036600 N\n0.742469 0.473216 0.536600 N\n0.242469 0.026784 0.463400 N\n0.742469 0.026784 0.036600 N\n0.242469 0.473216 0.963400 N\n0.257531 0.526784 0.463400 N\n0.757531 0.973216 0.536600 N\n0.021289 0.146560 0.710980 N\n0.521289 0.353440 0.289020 N\n0.978711 0.646560 0.789020 N\n0.478711 0.853440 0.210980 N\n0.978711 0.853440 0.289020 N\n0.478711 0.646560 0.710980 N\n0.021289 0.353440 0.210980 N\n0.521289 0.146560 0.789020 N\n0.373204 0.899125 0.772093 N\n0.873204 0.600875 0.227907 N\n0.626796 0.399125 0.727907 N\n0.126796 0.100875 0.272093 N\n0.626796 0.100875 0.227907 N\n0.126796 0.399125 0.772093 N\n0.373204 0.600875 0.272093 N\n0.873204 0.899125 0.727907 N\n0.260217 0.153609 0.799791 N\n0.760217 0.346391 0.200209 N\n0.739783 0.653609 0.700209 N\n0.239783 0.846391 0.299791 N\n0.739783 0.846391 0.200209 N\n0.239783 0.653609 0.799791 N\n0.260217 0.346391 0.299791 N\n0.760217 0.153609 0.700209 N\n0.116658 0.904593 0.790286 N\n0.616658 0.595407 0.209714 N\n0.883342 0.404593 0.709714 N\n0.383342 0.095407 0.290286 N\n0.883342 0.095407 0.209714 N\n0.383342 0.404593 0.790286 N\n0.116658 0.595407 0.290286 N\n0.616658 0.904593 0.709714 N\n",
"nsites": 120,
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"elements": [
"Mn",
"Si",
"N"
],
"chemical_system": "Mn-N-Si",
"density": 3.3970259384665455,
"density_atomic": 0.08468454168338539,
"volume": 1417.0236694277735,
"volume_molar": 7.111263331288134,
"formula_full": "Mn16 Si40 N64",
"formula_reduced": "Mn2Si5N8",
"formula_anonymous": "A2B5C8",
"energy": -1010.85754935,
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"band_gap": 0.7123999999999997,
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"is_magnetic": true,
"total_magnetization": 79.9999977,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:37.293000Z",
"spacegroup": 61
},
{
"id": "mp-728422",
"created_at": "2022-09-04T14:42:18.204183Z",
"structure_string": "Mo8 H96 N24 O24 F40\n1.0\n6.866625 0.000000 0.000000\n0.000000 16.240210 0.000000\n0.000000 0.000000 16.724956\nMo H N O F\n8 96 24 24 40\ndirect\n0.302927 0.084513 0.628754 Mo\n0.697073 0.415487 0.128754 Mo\n0.197073 0.584513 0.371246 Mo\n0.802927 0.915487 0.871246 Mo\n0.697073 0.915487 0.371246 Mo\n0.302927 0.584513 0.871246 Mo\n0.802927 0.415487 0.628754 Mo\n0.197073 0.084513 0.128754 Mo\n0.222084 0.319509 0.802509 H\n0.777916 0.180491 0.302509 H\n0.277916 0.819509 0.197491 H\n0.722084 0.680491 0.697491 H\n0.777916 0.680491 0.197491 H\n0.222084 0.819509 0.697491 H\n0.722084 0.180491 0.802509 H\n0.277916 0.319509 0.302509 H\n0.296300 0.271947 0.718172 H\n0.703700 0.228053 0.218172 H\n0.203700 0.771947 0.281828 H\n0.796300 0.728053 0.781828 H\n0.703700 0.728053 0.281828 H\n0.296300 0.771947 0.781828 H\n0.796300 0.228053 0.718172 H\n0.203700 0.271947 0.218172 H\n0.424686 0.261037 0.805545 H\n0.575314 0.238963 0.305545 H\n0.075314 0.761037 0.194455 H\n0.924686 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"elements": [
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"H",
"N",
"O",
"F"
],
"chemical_system": "F-H-Mo-N-O",
"density": 2.087249321147441,
"density_atomic": 0.1029440555797316,
"volume": 1865.0906933746487,
"volume_molar": 5.849915982118819,
"formula_full": "Mo8 H96 N24 O24 F40",
"formula_reduced": "MoH12N3O3F5",
"formula_anonymous": "AB3C3D5E12",
"energy": -1044.4159157,
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"energy_uncorrected": -987.7919157,
"band_gap": 4.4852,
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"updated_at": "2021-11-28T01:35:32.411000Z",
"spacegroup": 61
},
{
"id": "mp-1197746",
"created_at": "2022-09-04T14:42:49.927509Z",
"structure_string": "Na4 Si32 H28 O80\n1.0\n7.452846 0.002288 -0.002917\n-0.029481 15.068887 -0.030582\n-0.019285 -0.098678 49.254960\nNa Si H O\n4 32 28 80\ndirect\n0.017396 0.052852 0.262179 Na\n0.518727 0.155955 0.279850 Na\n0.009043 0.598253 0.158955 Na\n0.504212 0.705825 0.186847 Na\n0.521209 0.259185 0.372642 Si\n0.530277 0.462493 0.365000 Si\n0.246291 0.018040 0.329647 Si\n0.234048 0.221995 0.327104 Si\n0.823230 0.010671 0.324399 Si\n0.806924 0.216889 0.326913 Si\n0.319060 0.359159 0.278608 Si\n0.731281 0.353979 0.278530 Si\n0.213619 0.403442 0.163914 Si\n0.800305 0.395655 0.163941 Si\n0.286628 0.037363 0.121893 Si\n0.301246 0.242685 0.125466 Si\n0.710923 0.030853 0.122848 Si\n0.720949 0.237909 0.124727 Si\n0.013038 0.282444 0.079138 Si\n0.003459 0.487402 0.070010 Si\n0.514118 0.760744 0.367330 Si\n0.536147 0.965657 0.370864 Si\n0.237086 0.513736 0.320536 Si\n0.227992 0.720646 0.320621 Si\n0.819369 0.509207 0.319722 Si\n0.804253 0.715151 0.322267 Si\n0.319550 0.879260 0.282074 Si\n0.732052 0.866108 0.278208 Si\n0.211678 0.884675 0.165393 Si\n0.800085 0.871975 0.163421 Si\n0.289278 0.535774 0.114319 Si\n0.307239 0.741058 0.120076 Si\n0.714852 0.528785 0.114010 Si\n0.731758 0.733193 0.115729 Si\n0.022886 0.783496 0.073338 Si\n0.998021 0.988259 0.076973 Si\n0.240786 0.087433 0.190290 H\n0.848713 0.952235 0.225844 H\n0.290379 0.995705 0.203797 H\n0.985150 0.017395 0.211058 H\n0.230332 0.212640 0.250104 H\n0.775520 0.116916 0.236119 H\n0.272266 0.120392 0.234851 H\n0.811333 0.213986 0.250105 H\n0.525142 0.431340 0.187302 H\n0.033825 0.331628 0.254863 H\n0.001187 0.156062 0.051720 H\n0.021434 0.022232 0.032577 H\n0.533224 0.142456 0.400967 H\n0.626664 0.997443 0.413970 H\n0.286614 0.549017 0.192209 H\n0.826859 0.642881 0.203273 H\n0.184359 0.634697 0.205695 H\n0.732484 0.551889 0.193575 H\n0.955408 0.736326 0.236623 H\n0.636003 0.778759 0.231090 H\n0.002443 0.771502 0.208567 H\n0.514453 0.718068 0.248671 H\n0.497412 0.879417 0.188388 H\n0.043057 0.881985 0.257093 H\n0.033390 0.663844 0.044354 H\n0.047676 0.513954 0.024935 H\n0.507346 0.636902 0.393541 H\n0.578396 0.503329 0.408353 H\n0.571798 0.025827 0.398428 O\n0.516195 0.207304 0.401276 O\n0.530752 0.365204 0.378909 O\n0.336763 0.242627 0.355272 O\n0.698650 0.230011 0.355113 O\n0.352286 0.484609 0.347363 O\n0.704867 0.475217 0.345893 O\n0.032088 0.003513 0.333978 O\n0.019764 0.234334 0.331676 O\n0.280424 0.118696 0.318028 O\n0.775133 0.113616 0.316615 O\n0.311391 0.281729 0.302741 O\n0.722223 0.278647 0.303557 O\n0.285805 0.454607 0.293992 O\n0.778786 0.449606 0.293004 O\n0.524594 0.356514 0.267452 O\n0.186840 0.331893 0.254444 O\n0.864080 0.321631 0.255334 O\n0.228941 0.054616 0.207192 O\n0.262576 0.149169 0.253072 O\n0.867564 0.014339 0.220145 O\n0.772101 0.150635 0.253296 O\n0.345864 0.443372 0.186056 O\n0.671765 0.429141 0.187918 O\n0.005975 0.405535 0.174733 O\n0.257637 0.303283 0.152028 O\n0.204955 0.470203 0.136635 O\n0.769837 0.294850 0.151931 O\n0.785187 0.462699 0.137176 O\n0.256893 0.138565 0.133041 O\n0.757809 0.132941 0.131189 O\n0.498068 0.019469 0.115846 O\n0.510995 0.252036 0.117017 O\n0.187291 0.272245 0.098972 O\n0.835637 0.268971 0.098283 O\n0.179235 0.525997 0.086013 O\n0.817588 0.512378 0.085445 O\n0.017411 0.381968 0.065934 O\n0.978463 0.049183 0.049268 O\n0.017541 0.221108 0.052346 O\n0.536767 0.530044 0.391597 O\n0.492880 0.702201 0.394408 O\n0.523305 0.862671 0.378942 O\n0.342522 0.754521 0.346676 O\n0.695802 0.736969 0.350148 O\n0.349872 0.005204 0.358415 O\n0.699008 0.977699 0.349192 O\n0.028177 0.500280 0.328828 O\n0.016698 0.731744 0.328112 O\n0.276065 0.617669 0.313398 O\n0.770645 0.612324 0.312997 O\n0.275178 0.780091 0.293874 O\n0.734268 0.779063 0.298083 O\n0.329781 0.950510 0.307557 O\n0.792975 0.954650 0.296588 O\n0.520995 0.879902 0.268975 O\n0.170543 0.912888 0.260679 O\n0.860283 0.857278 0.252370 O\n0.250508 0.613417 0.189684 O\n0.000481 0.716014 0.218922 O\n0.766252 0.612678 0.187877 O\n0.576515 0.720851 0.231316 O\n0.345703 0.898335 0.190727 O\n0.651630 0.847636 0.185439 O\n0.005256 0.871908 0.176629 O\n0.271899 0.794422 0.148355 O\n0.211397 0.969873 0.144850 O\n0.814274 0.792797 0.139964 O\n0.767187 0.966207 0.147635 O\n0.255389 0.637075 0.126108 O\n0.767768 0.629526 0.124422 O\n0.500878 0.520587 0.108606 O\n0.517566 0.748853 0.111760 O\n0.185173 0.777622 0.095635 O\n0.833115 0.753519 0.087321 O\n0.175571 0.019934 0.093728 O\n0.820071 0.003315 0.095259 O\n0.012877 0.887927 0.065206 O\n0.994387 0.541120 0.040864 O\n0.061178 0.727448 0.045914 O\n",
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"nelements": 4,
"elements": [
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"H",
"O"
],
"chemical_system": "H-Na-O-Si",
"density": 0.6900994387302869,
"density_atomic": 0.026032193867584222,
"volume": 5531.61215426071,
"volume_molar": 23.133435432420022,
"formula_full": "Na4 Si32 H28 O80",
"formula_reduced": "NaSi8H7O20",
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"energy": -1043.22652608,
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"total_magnetization": 0.0018264,
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"updated_at": "2021-11-28T01:35:52.012000Z",
"spacegroup": 1
},
{
"id": "mp-707938",
"created_at": "2022-09-04T14:48:25.623003Z",
"structure_string": "Mg4 H72 C16 S4 N32 O36\n1.0\n14.873091 0.000000 0.000000\n0.000000 9.420919 0.000000\n0.000000 8.768382 11.354827\nMg H C S N O\n4 72 16 4 32 36\ndirect\n0.824283 0.717386 0.161007 Mg\n0.675717 0.717386 0.661007 Mg\n0.175717 0.282614 0.838993 Mg\n0.324283 0.282614 0.338993 Mg\n0.995569 0.820482 0.111292 H\n0.504431 0.820482 0.611292 H\n0.004431 0.179518 0.888708 H\n0.495569 0.179518 0.388708 H\n0.978810 0.781803 0.019576 H\n0.521190 0.781803 0.519576 H\n0.021190 0.218197 0.980424 H\n0.478810 0.218197 0.480424 H\n0.664035 0.682282 0.911396 H\n0.835965 0.682282 0.411396 H\n0.335965 0.317718 0.088604 H\n0.164035 0.317718 0.588604 H\n0.689549 0.767174 0.984888 H\n0.810451 0.767174 0.484888 H\n0.310451 0.232826 0.015112 H\n0.189549 0.232826 0.515112 H\n0.738182 0.429772 0.961713 H\n0.761818 0.429772 0.461713 H\n0.261818 0.570228 0.038287 H\n0.238182 0.570228 0.538287 H\n0.826259 0.337836 0.065343 H\n0.673741 0.337836 0.565343 H\n0.173741 0.662164 0.934657 H\n0.326259 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O\n0.696448 0.653391 0.238856 O\n0.803552 0.653391 0.738856 O\n0.303552 0.346609 0.761144 O\n0.196448 0.346609 0.261144 O\n",
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"elements": [
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"C",
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"N",
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],
"chemical_system": "C-H-Mg-N-O-S",
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"volume_molar": 5.8422761487347294,
"formula_full": "Mg4 H72 C16 S4 N32 O36",
"formula_reduced": "MgH18C4SN8O9",
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"energy": -1024.65354974,
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"updated_at": "2021-11-28T01:39:35.357000Z",
"spacegroup": 14
},
{
"id": "mp-1076197",
"created_at": "2022-09-04T14:41:53.349105Z",
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"updated_at": "2021-11-28T01:35:35.003000Z",
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},
{
"id": "mp-706490",
"created_at": "2022-09-04T14:42:44.348993Z",
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{
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"updated_at": "2021-11-28T01:34:32.349000Z",
"spacegroup": 19
},
{
"id": "mp-1201785",
"created_at": "2022-09-04T14:41:34.562145Z",
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"nsites": 136,
"nelements": 4,
"elements": [
"Sm",
"B",
"H",
"O"
],
"chemical_system": "B-H-O-Sm",
"density": 2.7675061170733812,
"density_atomic": 0.10460752061449093,
"volume": 1300.0977291221677,
"volume_molar": 5.756890828330916,
"formula_full": "Sm4 B36 H24 O72",
"formula_reduced": "SmB9(HO3)6",
"formula_anonymous": "AB6C9D18",
"energy": -1041.42551489,
"energy_per_atom": -7.657540550661764,
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"is_stable": null,
"decomposes_to": null,
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"total_magnetization": 0.4487113,
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"updated_at": "2021-11-28T01:35:29.843000Z",
"spacegroup": 14
}
]
}