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"results": [
{
"id": "mp-1185164",
"created_at": "2022-09-04T14:43:53.868453Z",
"structure_string": "Ho6 Ge6 Pd6\n1.0\n-2.201877 3.817246 10.461557\n2.201877 -3.817246 10.461557\n2.201877 3.817246 -10.461557\nHo Ge Pd\n6 6 6\ndirect\n0.124134 0.667019 0.457115 Ho\n0.790096 0.332981 0.457115 Ho\n0.368661 0.833159 0.535503 Ho\n0.702344 0.166841 0.535503 Ho\n0.451259 0.000000 0.451259 Ho\n0.035042 0.500000 0.535042 Ho\n0.061427 0.906259 0.155168 Ge\n0.248909 0.093741 0.155168 Ge\n0.574132 0.735850 0.838282 Ge\n0.102433 0.264150 0.838282 Ge\n0.718081 0.564858 0.153223 Ge\n0.588366 0.435142 0.153223 Ge\n0.750069 0.927708 0.822360 Pd\n0.894652 0.072292 0.822360 Pd\n0.935233 0.767590 0.167644 Pd\n0.400054 0.232410 0.167644 Pd\n0.431075 0.604516 0.826559 Pd\n0.222044 0.395484 0.826559 Pd\n",
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"spacegroup": 44
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{
"id": "mp-977578",
"created_at": "2022-09-04T14:43:53.871178Z",
"structure_string": "Zr2 Tc1 Pd1\n1.0\n0.000000 3.324152 3.324152\n3.324152 0.000000 3.324152\n3.324152 3.324152 0.000000\nZr Tc Pd\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Zr\n0.750000 0.750000 0.750000 Zr\n0.000000 0.000000 0.000000 Tc\n0.500000 0.500000 0.500000 Pd\n",
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"Tc",
"Pd"
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"volume": 73.46366957490521,
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"formula_full": "Zr2 Tc1 Pd1",
"formula_reduced": "Zr2TcPd",
"formula_anonymous": "ABC2",
"energy": -34.73166037,
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"spacegroup": 225
},
{
"id": "mp-9254",
"created_at": "2022-09-04T14:43:53.876784Z",
"structure_string": "Al2 Te5\n1.0\n2.096733 7.510469 0.000000\n-2.096733 7.510469 0.000000\n0.000000 6.661046 8.185726\nAl Te\n2 5\ndirect\n0.633880 0.633880 0.599129 Al\n0.366120 0.366120 0.400871 Al\n0.426380 0.426380 0.874290 Te\n0.573620 0.573620 0.125710 Te\n0.000000 0.000000 0.000000 Te\n0.812338 0.812338 0.600455 Te\n0.187662 0.187662 0.399545 Te\n",
"nsites": 7,
"nelements": 2,
"elements": [
"Al",
"Te"
],
"chemical_system": "Al-Te",
"density": 4.456917871194074,
"density_atomic": 0.0271519266978541,
"volume": 257.8085922923927,
"volume_molar": 22.179423313174855,
"formula_full": "Al2 Te5",
"formula_reduced": "Al2Te5",
"formula_anonymous": "A2B5",
"energy": -27.5913723,
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"updated_at": "2021-11-28T01:36:20.772000Z",
"spacegroup": 12
},
{
"id": "mp-1173874",
"created_at": "2022-09-04T14:43:53.884763Z",
"structure_string": "Na2 Cd2 In8 P12 O48\n1.0\n6.312770 -0.334031 -2.274950\n-2.450476 8.803961 -0.356412\n0.943814 0.289928 18.129233\nNa Cd In P O\n2 2 8 12 48\ndirect\n0.000000 0.500000 0.750000 Na\n0.500000 0.500000 0.750000 Na\n0.248098 0.271304 0.363004 Cd\n0.751902 0.728696 0.136996 Cd\n0.364409 0.938839 0.814868 In\n0.131630 0.375370 0.533556 In\n0.368890 0.930830 0.314558 In\n0.135839 0.367654 0.033475 In\n0.868370 0.624630 0.966444 In\n0.635591 0.061161 0.685132 In\n0.864161 0.632346 0.466525 In\n0.631110 0.069170 0.185442 In\n0.371609 0.655786 0.933484 P\n0.248148 0.715494 0.643051 P\n0.137278 0.137184 0.674219 P\n0.360706 0.649716 0.433252 P\n0.252580 0.711112 0.143898 P\n0.129443 0.127985 0.174245 P\n0.862722 0.862816 0.825781 P\n0.751852 0.284506 0.856949 P\n0.628391 0.344214 0.566516 P\n0.870557 0.872015 0.325755 P\n0.747420 0.288888 0.356102 P\n0.639294 0.350284 0.066748 P\n0.080358 0.980155 0.827639 O\n0.187772 0.591107 0.971846 O\n0.044480 0.737891 0.584140 O\n0.370368 0.817646 0.913166 O\n0.235744 0.736946 0.727120 O\n0.095865 0.995486 0.333525 O\n0.332964 0.554210 0.858134 O\n0.184535 0.289913 0.724792 O\n0.258721 0.547447 0.634041 O\n0.180157 0.591843 0.473820 O\n0.136643 0.179837 0.592679 O\n0.040514 0.733332 0.086045 O\n0.593298 0.663631 0.995545 O\n0.452629 0.829668 0.631443 O\n0.357599 0.807526 0.409387 O\n0.319968 0.058563 0.704796 O\n0.239007 0.736521 0.226510 O\n0.680032 0.941437 0.795204 O\n0.323334 0.531340 0.363539 O\n0.163856 0.264262 0.233431 O\n0.547371 0.170332 0.868557 O\n0.406702 0.336369 0.504455 O\n0.268725 0.548293 0.129428 O\n0.135916 0.178019 0.095218 O\n0.863357 0.820163 0.907321 O\n0.741279 0.452553 0.865959 O\n0.582120 0.654582 0.491957 O\n0.460594 0.828113 0.132066 O\n0.815465 0.710086 0.775208 O\n0.667036 0.445790 0.641866 O\n0.310622 0.046481 0.203169 O\n0.764256 0.263054 0.772880 O\n0.689378 0.953519 0.296831 O\n0.629632 0.182354 0.586834 O\n0.539406 0.171887 0.367934 O\n0.417880 0.345418 0.008043 O\n0.955520 0.262109 0.915860 O\n0.864084 0.821981 0.404782 O\n0.812228 0.408893 0.528154 O\n0.731275 0.451707 0.370572 O\n0.836144 0.735738 0.266569 O\n0.676666 0.468660 0.136461 O\n0.919642 0.019845 0.672361 O\n0.760993 0.263479 0.273490 O\n0.642401 0.192474 0.090613 O\n0.959486 0.266668 0.413955 O\n0.819843 0.408157 0.026180 O\n0.904135 0.004514 0.166475 O\n",
"nsites": 72,
"nelements": 5,
"elements": [
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"Cd",
"In",
"P",
"O"
],
"chemical_system": "Cd-In-Na-O-P",
"density": 3.8139270748753837,
"density_atomic": 0.07100451154077812,
"volume": 1014.0200733392859,
"volume_molar": 8.481349465437088,
"formula_full": "Na2 Cd2 In8 P12 O48",
"formula_reduced": "NaCdIn4(PO4)6",
"formula_anonymous": "ABC4D6E24",
"energy": -494.7840354,
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"updated_at": "2021-11-28T01:36:10.213000Z",
"spacegroup": 2
},
{
"id": "mp-849296",
"created_at": "2022-09-04T14:43:53.882922Z",
"structure_string": "Fe10 O9 F11\n1.0\n3.430126 3.300277 0.000000\n-3.430126 3.300277 0.000000\n0.000000 0.056516 15.496673\nFe O F\n10 9 11\ndirect\n0.006059 0.984662 0.697144 Fe\n0.035863 0.019594 0.908928 Fe\n0.980406 0.964137 0.091072 Fe\n0.015338 0.993941 0.302856 Fe\n0.024571 0.975429 0.500000 Fe\n0.497572 0.480695 0.797662 Fe\n0.519305 0.502428 0.202338 Fe\n0.476593 0.523407 0.000000 Fe\n0.476837 0.523509 0.387848 Fe\n0.476491 0.523163 0.612152 Fe\n0.200570 0.799430 0.000000 O\n0.193505 0.811046 0.401655 O\n0.188954 0.806495 0.598345 O\n0.697317 0.695898 0.703268 O\n0.678535 0.676884 0.100759 O\n0.703931 0.702469 0.298668 O\n0.297531 0.296069 0.701332 O\n0.323116 0.321465 0.899241 O\n0.304102 0.302684 0.296732 O\n0.201376 0.805506 0.799615 F\n0.194494 0.798624 0.200385 F\n0.709847 0.712000 0.897969 F\n0.686317 0.694018 0.500106 F\n0.288000 0.290153 0.102031 F\n0.305982 0.313683 0.499894 F\n0.813728 0.190193 0.799670 F\n0.809807 0.186272 0.200330 F\n0.786170 0.213830 0.000000 F\n0.801746 0.194064 0.595129 F\n0.805936 0.198254 0.404871 F\n",
"nsites": 30,
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"elements": [
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"O",
"F"
],
"chemical_system": "F-Fe-O",
"density": 4.3136218795489105,
"density_atomic": 0.08550515998464804,
"volume": 350.8560185769646,
"volume_molar": 7.043014434545518,
"formula_full": "Fe10 O9 F11",
"formula_reduced": "Fe10O9F11",
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"energy": -212.31496554,
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"spacegroup": 5
},
{
"id": "mp-759845",
"created_at": "2022-09-04T14:43:54.044280Z",
"structure_string": "Li8 Mn8 O8 F16\n1.0\n5.252802 0.000000 0.000000\n0.000000 8.901242 0.000000\n0.000000 8.170418 9.525678\nLi Mn O F\n8 8 8 16\ndirect\n0.080448 0.824265 0.002593 Li\n0.092556 0.948800 0.212635 Li\n0.907444 0.948800 0.712635 Li\n0.919552 0.824265 0.502593 Li\n0.583938 0.641240 0.005032 Li\n0.592056 0.142259 0.199725 Li\n0.407944 0.142259 0.699725 Li\n0.416062 0.641240 0.505032 Li\n0.081325 0.326052 0.190145 Mn\n0.039127 0.431187 0.422331 Mn\n0.960873 0.431187 0.922331 Mn\n0.918675 0.326052 0.690145 Mn\n0.600320 0.786073 0.197356 Mn\n0.602265 0.235737 0.432051 Mn\n0.397735 0.235737 0.932051 Mn\n0.399680 0.786073 0.697356 Mn\n0.186388 0.423654 0.565647 O\n0.231544 0.255890 0.060003 O\n0.096673 0.349082 0.824391 O\n0.108547 0.706396 0.797121 O\n0.891453 0.706396 0.297121 O\n0.903327 0.349082 0.324391 O\n0.768456 0.255890 0.560003 O\n0.813612 0.423654 0.065647 O\n0.249662 0.584504 0.076090 F\n0.070684 0.048782 0.801148 F\n0.929316 0.048782 0.301148 F\n0.750338 0.584504 0.576090 F\n0.737796 0.773525 0.060013 F\n0.710960 0.920345 0.572571 F\n0.699515 0.111262 0.060188 F\n0.613736 0.511054 0.827335 F\n0.567840 0.855963 0.803839 F\n0.589670 0.212714 0.801005 F\n0.410330 0.212714 0.301005 F\n0.432160 0.855963 0.303839 F\n0.386264 0.511054 0.327335 F\n0.300485 0.111262 0.560188 F\n0.289040 0.920345 0.072571 F\n0.262204 0.773525 0.560013 F\n",
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"formula_full": "Li8 Mn8 O8 F16",
"formula_reduced": "LiMnOF2",
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"energy": -263.52601715000003,
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{
"id": "mp-558199",
"created_at": "2022-09-04T14:43:54.059711Z",
"structure_string": "Cu4 As16 S12 Cl4\n1.0\n7.514071 0.000000 0.000000\n0.000000 11.192177 0.000000\n0.000000 0.000000 11.254812\nCu As S Cl\n4 16 12 4\ndirect\n0.000000 0.692293 0.750000 Cu\n0.500000 0.692293 0.750000 Cu\n0.000000 0.307707 0.250000 Cu\n0.500000 0.307707 0.250000 Cu\n0.250000 0.251497 0.787685 As\n0.583167 0.361935 0.552858 As\n0.083167 0.361935 0.947142 As\n0.250000 0.923854 0.559887 As\n0.083167 0.638065 0.447142 As\n0.416833 0.361935 0.947142 As\n0.250000 0.076146 0.059887 As\n0.916833 0.638065 0.052858 As\n0.416833 0.638065 0.447142 As\n0.916833 0.361935 0.552858 As\n0.750000 0.923854 0.940113 As\n0.750000 0.748503 0.212315 As\n0.750000 0.076146 0.440113 As\n0.250000 0.748503 0.287685 As\n0.750000 0.251497 0.712315 As\n0.583167 0.638065 0.052858 As\n0.982134 0.209736 0.425430 S\n0.250000 0.062924 0.859823 S\n0.750000 0.937076 0.140177 S\n0.982134 0.790264 0.925430 S\n0.017866 0.209736 0.074570 S\n0.250000 0.937076 0.359823 S\n0.517866 0.209736 0.425430 S\n0.017866 0.790264 0.574570 S\n0.482134 0.790264 0.574570 S\n0.482134 0.209736 0.074570 S\n0.750000 0.062924 0.640177 S\n0.517866 0.790264 0.925430 S\n0.250000 0.560606 0.770757 Cl\n0.250000 0.439394 0.270757 Cl\n0.750000 0.439394 0.229243 Cl\n0.750000 0.560606 0.729243 Cl\n",
"nsites": 36,
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"elements": [
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"As",
"S",
"Cl"
],
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"density": 3.4728116794774797,
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"volume": 946.5163254902185,
"volume_molar": 15.83348484372242,
"formula_full": "Cu4 As16 S12 Cl4",
"formula_reduced": "CuAs4S3Cl",
"formula_anonymous": "ABC3D4",
"energy": -164.33673048999998,
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"spacegroup": 57
},
{
"id": "mp-1175044",
"created_at": "2022-09-04T14:43:54.061920Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n3.027292 0.000000 0.000000\n-1.020471 7.462032 0.000000\n-0.934089 -0.370794 9.658138\nLi Mn Co O\n7 2 3 12\ndirect\n0.747150 0.748443 0.743857 Li\n0.922632 0.583615 0.251978 Li\n0.082353 0.416343 0.746819 Li\n0.252336 0.249666 0.253928 Li\n0.409829 0.085385 0.745563 Li\n0.584794 0.916233 0.257988 Li\n0.166518 0.833385 0.500259 Li\n0.995337 0.997228 0.999605 Mn\n0.671174 0.336362 0.000305 Mn\n0.333579 0.666276 0.000049 Co\n0.510994 0.510760 0.501735 Co\n0.822621 0.156427 0.498167 Co\n0.351846 0.867748 0.882948 O\n0.531301 0.682559 0.384250 O\n0.682235 0.543550 0.886084 O\n0.855653 0.365406 0.390505 O\n0.017545 0.205701 0.881781 O\n0.196685 0.051612 0.384557 O\n0.136799 0.614418 0.615570 O\n0.313294 0.465010 0.116128 O\n0.476661 0.300699 0.609029 O\n0.647826 0.127661 0.117403 O\n0.803248 0.984828 0.615854 O\n0.987588 0.790685 0.115636 O\n",
"nsites": 24,
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"Co",
"O"
],
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"formula_full": "Li7 Mn2 Co3 O12",
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{
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{
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{
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{
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"structure_string": "Lu2 I6 O22\n1.0\n7.150301 0.000000 0.000000\n2.307502 7.170314 0.000000\n0.754490 1.421431 9.299684\nLu I O\n2 6 22\ndirect\n0.762126 0.851334 0.331528 Lu\n0.237874 0.148666 0.668472 Lu\n0.765734 0.097398 0.640651 I\n0.234266 0.902602 0.359349 I\n0.602054 0.651597 0.696915 I\n0.397946 0.348403 0.303085 I\n0.828403 0.244589 0.017722 I\n0.171597 0.755411 0.982278 I\n0.899418 0.269341 0.641381 O\n0.100582 0.730659 0.358619 O\n0.800446 0.078341 0.447310 O\n0.199554 0.921659 0.552690 O\n0.513949 0.259374 0.619739 O\n0.486051 0.740626 0.380261 O\n0.784507 0.711757 0.560928 O\n0.215493 0.288243 0.439072 O\n0.506480 0.900638 0.727559 O\n0.493520 0.099362 0.272441 O\n0.767165 0.561044 0.846061 O\n0.232835 0.438956 0.153939 O\n0.909805 0.015498 0.147538 O\n0.090195 0.984502 0.852462 O\n0.657693 0.183991 0.917730 O\n0.342307 0.816009 0.082270 O\n0.673929 0.392244 0.145120 O\n0.326071 0.607756 0.854880 O\n0.738729 0.800044 0.102999 O\n0.261271 0.199956 0.897001 O\n0.855037 0.527809 0.316583 O\n0.144963 0.472191 0.683417 O\n",
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}