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{
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"results": [
{
"id": "mp-1175048",
"created_at": "2022-09-04T14:42:07.695351Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n2.960693 0.000000 0.000000\n-1.305722 4.935672 0.000000\n-1.241238 -1.968249 14.898601\nLi Mn Co O\n7 2 3 12\ndirect\n0.342364 0.589645 0.084050 Li\n0.003060 0.754187 0.251059 Li\n0.668008 0.917485 0.418671 Li\n0.337482 0.081319 0.584820 Li\n0.998576 0.240607 0.751639 Li\n0.640147 0.405552 0.909286 Li\n0.346748 0.847096 0.831704 Li\n0.997674 0.002327 0.992740 Mn\n0.332229 0.330868 0.335255 Mn\n0.656115 0.159669 0.166676 Co\n0.009303 0.501668 0.504749 Co\n0.676419 0.673185 0.673520 Co\n0.626790 0.255753 0.037307 O\n0.332920 0.435905 0.209149 O\n0.032240 0.610014 0.380473 O\n0.653645 0.772525 0.550323 O\n0.346210 0.931606 0.703863 O\n0.009697 0.126879 0.883609 O\n0.993221 0.896486 0.121993 O\n0.635826 0.053651 0.291769 O\n0.347456 0.222133 0.455819 O\n0.978594 0.395079 0.621523 O\n0.659659 0.546151 0.776410 O\n0.375617 0.750210 0.963593 O\n",
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"volume": 217.71339855602298,
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"formula_full": "Li7 Mn2 Co3 O12",
"formula_reduced": "Li7Mn2(CoO4)3",
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"energy": -157.00325874,
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},
{
"id": "mp-31314",
"created_at": "2022-09-04T14:42:07.707332Z",
"structure_string": "K16 P8 Se24\n1.0\n12.615241 0.000000 0.000000\n0.000000 8.950228 0.000000\n0.000000 0.305570 14.055666\nK P Se\n16 8 24\ndirect\n0.264770 0.725321 0.078248 K\n0.564880 0.321884 0.187030 K\n0.935120 0.821884 0.187030 K\n0.789547 0.668286 0.561274 K\n0.064880 0.178116 0.812970 K\n0.764770 0.774679 0.921752 K\n0.735230 0.274679 0.921752 K\n0.235230 0.225321 0.078248 K\n0.289547 0.831714 0.438726 K\n0.210453 0.331714 0.438726 K\n0.710453 0.168286 0.561274 K\n0.897158 0.284332 0.294384 K\n0.397158 0.215668 0.705616 K\n0.102842 0.715668 0.705616 K\n0.435120 0.678116 0.812970 K\n0.602842 0.784332 0.294384 K\n0.992352 0.928867 0.432148 P\n0.007648 0.071133 0.567852 P\n0.507648 0.428867 0.432148 P\n0.528538 0.937411 0.068697 P\n0.028538 0.562589 0.931303 P\n0.471462 0.062589 0.931303 P\n0.971462 0.437411 0.068697 P\n0.492352 0.571133 0.567852 P\n0.676031 0.452915 0.389657 Se\n0.176031 0.047085 0.610343 Se\n0.323969 0.547085 0.610343 Se\n0.823969 0.952915 0.389657 Se\n0.465161 0.196505 0.468676 Se\n0.965161 0.303495 0.531324 Se\n0.534839 0.803495 0.531324 Se\n0.034839 0.696505 0.468676 Se\n0.400877 0.531346 0.324041 Se\n0.900877 0.968654 0.675959 Se\n0.599123 0.468654 0.675959 Se\n0.099123 0.031346 0.324041 Se\n0.083932 0.497467 0.182507 Se\n0.583932 0.002533 0.817493 Se\n0.916068 0.502533 0.817493 Se\n0.416068 0.997467 0.182507 Se\n0.970633 0.195411 0.039911 Se\n0.470633 0.304589 0.960089 Se\n0.029367 0.804589 0.960089 Se\n0.529367 0.695411 0.039911 Se\n0.809407 0.519736 0.097861 Se\n0.309407 0.980264 0.902139 Se\n0.190593 0.480264 0.902139 Se\n0.690593 0.019736 0.097861 Se\n",
"nsites": 48,
"nelements": 3,
"elements": [
"K",
"P",
"Se"
],
"chemical_system": "K-P-Se",
"density": 2.896658606805092,
"density_atomic": 0.03024545751500886,
"volume": 1587.0151733092719,
"volume_molar": 19.91089325400881,
"formula_full": "K16 P8 Se24",
"formula_reduced": "K2PSe3",
"formula_anonymous": "AB2C3",
"energy": -195.6788442,
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"band_gap": 1.7683,
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"total_magnetization": 2.48e-05,
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"updated_at": "2021-11-28T01:35:34.924000Z",
"spacegroup": 14
},
{
"id": "mp-1217159",
"created_at": "2022-09-04T14:42:07.707979Z",
"structure_string": "V4 Si2 Pb10 O24\n1.0\n7.461581 0.000000 0.000000\n0.000000 10.170162 0.000000\n0.000000 5.010030 8.883926\nV Si Pb O\n4 2 10 24\ndirect\n0.000000 0.604931 0.016434 V\n0.500000 0.980070 0.625166 V\n0.500000 0.622229 0.394349 V\n0.500000 0.394412 0.984180 V\n0.000000 0.017667 0.376945 Si\n0.000000 0.381447 0.600087 Si\n0.000000 0.230347 0.026906 Pb\n0.000000 0.031409 0.732910 Pb\n0.000000 0.740775 0.261446 Pb\n0.500000 0.750165 0.997368 Pb\n0.500000 0.009889 0.252613 Pb\n0.500000 0.255187 0.743101 Pb\n0.752346 0.322970 0.344356 Pb\n0.232311 0.665713 0.657024 Pb\n0.767689 0.665713 0.657024 Pb\n0.247654 0.322970 0.344356 Pb\n0.823551 0.083245 0.263577 O\n0.823397 0.267186 0.646555 O\n0.815433 0.657877 0.082833 O\n0.316960 0.916351 0.743863 O\n0.315502 0.740397 0.345105 O\n0.316637 0.340513 0.918161 O\n0.683040 0.916351 0.743863 O\n0.684498 0.740397 0.345105 O\n0.683363 0.340513 0.918161 O\n0.176449 0.083245 0.263577 O\n0.176603 0.267186 0.646555 O\n0.184567 0.657877 0.082833 O\n0.000000 0.830539 0.478005 O\n0.000000 0.490110 0.678375 O\n0.000000 0.686626 0.819930 O\n0.500000 0.179455 0.518870 O\n0.500000 0.515787 0.302390 O\n0.500000 0.298142 0.182864 O\n0.000000 0.100055 0.483890 O\n0.000000 0.487819 0.412972 O\n0.000000 0.404961 0.105854 O\n0.500000 0.897561 0.508185 O\n0.500000 0.508340 0.592903 O\n0.500000 0.593573 0.901310 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
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"Si",
"Pb",
"O"
],
"chemical_system": "O-Pb-Si-V",
"density": 6.6896412068550815,
"density_atomic": 0.05933300307674386,
"volume": 674.1610558336695,
"volume_molar": 10.14973193285144,
"formula_full": "V4 Si2 Pb10 O24",
"formula_reduced": "V2SiPb5O12",
"formula_anonymous": "AB2C5D12",
"energy": -289.24443407,
"energy_per_atom": -7.2311108517500005,
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"updated_at": "2021-11-28T01:35:40.898000Z",
"spacegroup": 6
},
{
"id": "mp-1209956",
"created_at": "2022-09-04T14:42:07.723983Z",
"structure_string": "Na1 Tb1 Pd6 O8\n1.0\n5.835133 0.000000 0.000000\n0.000000 5.835133 0.000000\n0.000000 0.000000 5.835133\nNa Tb Pd O\n1 1 6 8\ndirect\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Tb\n0.251403 0.000000 0.500000 Pd\n0.748597 0.000000 0.500000 Pd\n0.500000 0.251403 0.000000 Pd\n0.500000 0.748597 0.000000 Pd\n0.000000 0.500000 0.251403 Pd\n0.000000 0.500000 0.748597 Pd\n0.241036 0.241036 0.241036 O\n0.758964 0.758964 0.758964 O\n0.758964 0.758964 0.241036 O\n0.758964 0.241036 0.758964 O\n0.241036 0.241036 0.758964 O\n0.241036 0.758964 0.241036 O\n0.241036 0.758964 0.758964 O\n0.758964 0.241036 0.241036 O\n",
"nsites": 16,
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"elements": [
"Na",
"Tb",
"Pd",
"O"
],
"chemical_system": "Na-O-Pd-Tb",
"density": 7.926879354895193,
"density_atomic": 0.08053185531302373,
"volume": 198.6791430274233,
"volume_molar": 7.477961033670723,
"formula_full": "Na1 Tb1 Pd6 O8",
"formula_reduced": "NaTb(Pd3O4)2",
"formula_anonymous": "ABC6D8",
"energy": -99.74244733,
"energy_per_atom": -6.233902958125,
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"spacegroup": 200
},
{
"id": "mp-570297",
"created_at": "2022-09-04T14:42:07.738065Z",
"structure_string": "La46 Mg8 Rh14\n1.0\n5.117070 -8.863026 0.000000\n5.117070 8.863026 0.000000\n0.000000 0.000000 23.103819\nLa Mg Rh\n46 8 14\ndirect\n0.415531 0.207766 0.550807 La\n0.744811 0.872405 0.365595 La\n0.255189 0.127595 0.865595 La\n0.420158 0.210079 0.008385 La\n0.458752 0.917503 0.643288 La\n0.540106 0.080213 0.413516 La\n0.794405 0.205595 0.717342 La\n0.207766 0.415531 0.050807 La\n0.540106 0.459894 0.413516 La\n0.459894 0.919787 0.913516 La\n0.082497 0.541248 0.643288 La\n0.584938 0.792469 0.779774 La\n0.917503 0.458752 0.143288 La\n0.210079 0.420158 0.508385 La\n0.666667 0.333333 0.853552 La\n0.458752 0.541248 0.643288 La\n0.210079 0.789921 0.508385 La\n0.411190 0.205595 0.717342 La\n0.789921 0.579842 0.008385 La\n0.794405 0.588810 0.717342 La\n0.127595 0.872405 0.365595 La\n0.207531 0.792469 0.779774 La\n0.205595 0.794405 0.217342 La\n0.080213 0.540106 0.913516 La\n0.207531 0.415062 0.779774 La\n0.919787 0.459894 0.413516 La\n0.459894 0.540106 0.913516 La\n0.792469 0.207531 0.279774 La\n0.872405 0.744811 0.865595 La\n0.000000 0.000000 0.000489 La\n0.789921 0.210079 0.008385 La\n0.588810 0.794405 0.217342 La\n0.541248 0.458752 0.143288 La\n0.000000 0.000000 0.500489 La\n0.579842 0.789921 0.508385 La\n0.792234 0.584469 0.550807 La\n0.584469 0.792234 0.050807 La\n0.792234 0.207766 0.550807 La\n0.207766 0.792234 0.050807 La\n0.205595 0.411190 0.217342 La\n0.333333 0.666667 0.353552 La\n0.872405 0.127595 0.865595 La\n0.127595 0.255189 0.365595 La\n0.792469 0.584938 0.279774 La\n0.415062 0.207531 0.279774 La\n0.541248 0.082497 0.143288 La\n0.211751 0.105876 0.136539 Mg\n0.105876 0.894124 0.636539 Mg\n0.000000 0.000000 0.248883 Mg\n0.894124 0.788249 0.136539 Mg\n0.000000 0.000000 0.748883 Mg\n0.105876 0.211751 0.636539 Mg\n0.894124 0.105876 0.136539 Mg\n0.788249 0.894124 0.636539 Mg\n0.479951 0.959903 0.287534 Rh\n0.856551 0.143449 0.436594 Rh\n0.856551 0.713102 0.436594 Rh\n0.666667 0.333333 0.633709 Rh\n0.333333 0.666667 0.133709 Rh\n0.520049 0.479951 0.787534 Rh\n0.143449 0.856551 0.936594 Rh\n0.959903 0.479951 0.787534 Rh\n0.286898 0.143449 0.436594 Rh\n0.520049 0.040097 0.787534 Rh\n0.143449 0.286898 0.936594 Rh\n0.040097 0.520049 0.287534 Rh\n0.479951 0.520049 0.287534 Rh\n0.713102 0.856551 0.936594 Rh\n",
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"formula_full": "La46 Mg8 Rh14",
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{
"id": "mp-1518608",
"created_at": "2022-09-04T14:42:07.744917Z",
"structure_string": "Sr1 Hf1 Ti1 In1 O6\n1.0\n0.000000 -4.034614 -4.034614\n4.034614 -0.000000 -4.034614\n4.034614 -4.034614 0.000000\nSr Hf Ti In O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Sr\n-0.000000 0.000000 -0.000000 Hf\n0.500000 0.500000 0.500000 Ti\n0.250000 0.250000 0.250000 In\n0.744037 0.255963 0.255963 O\n0.255963 0.744037 0.744037 O\n0.744037 0.255963 0.744037 O\n0.255963 0.744037 0.255963 O\n0.744037 0.744037 0.255963 O\n0.255963 0.255963 0.744037 O\n",
"nsites": 10,
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],
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"volume": 131.35178203997816,
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"formula_full": "Sr1 Hf1 Ti1 In1 O6",
"formula_reduced": "SrHfTiInO6",
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"energy": -83.23596666,
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{
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"created_at": "2022-09-04T14:42:07.752237Z",
"structure_string": "Ba2 Ge10\n1.0\n-2.423604 4.282354 6.975851\n2.423604 -4.282354 6.975851\n2.423604 4.282354 -6.975851\nBa Ge\n2 10\ndirect\n0.217012 0.967012 0.250000 Ba\n0.782988 0.032988 0.750000 Ba\n0.959734 0.709734 0.250000 Ge\n0.040266 0.290266 0.750000 Ge\n0.595302 0.192546 0.402756 Ge\n0.710210 0.807454 0.902756 Ge\n0.404698 0.807454 0.597244 Ge\n0.289790 0.192546 0.097244 Ge\n0.144995 0.620879 0.524116 Ge\n0.403236 0.379121 0.024116 Ge\n0.855005 0.379121 0.475884 Ge\n0.596764 0.620879 0.975884 Ge\n",
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{
"id": "mp-1080793",
"created_at": "2022-09-04T14:42:07.761220Z",
"structure_string": "Pu2 Te6\n1.0\n2.163995 -12.431285 0.000000\n2.163995 12.431285 0.000000\n0.000000 0.000000 4.374745\nPu Te\n2 6\ndirect\n0.168413 0.831587 0.750000 Pu\n0.831587 0.168413 0.250000 Pu\n0.927617 0.072383 0.750000 Te\n0.072383 0.927617 0.250000 Te\n0.572808 0.427192 0.750000 Te\n0.427192 0.572808 0.250000 Te\n0.297787 0.702213 0.750000 Te\n0.702213 0.297787 0.250000 Te\n",
"nsites": 8,
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{
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