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{
"id": "mp-1935909",
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"structure_string": "Mg4 Cr8 Cu8 O32\n1.0\n6.499739 0.000000 -0.041535\n0.000000 8.249565 0.000000\n0.019472 0.000000 11.893012\nMg Cr Cu O\n4 8 8 32\ndirect\n0.115179 0.159274 0.048652 Mg\n0.884821 0.840726 0.951348 Mg\n0.884821 0.659274 0.451348 Mg\n0.115179 0.340726 0.548652 Mg\n0.102163 0.461490 0.845706 Cr\n0.102163 0.038510 0.345706 Cr\n0.611619 0.085559 0.131358 Cr\n0.897837 0.961490 0.654294 Cr\n0.388381 0.914441 0.868642 Cr\n0.388381 0.585559 0.368642 Cr\n0.611619 0.414441 0.631358 Cr\n0.897837 0.538510 0.154294 Cr\n0.759342 0.182469 0.870794 Cu\n0.382405 0.059177 0.633861 Cu\n0.617595 0.940823 0.366139 Cu\n0.240658 0.817531 0.129206 Cu\n0.759342 0.317531 0.370794 Cu\n0.382405 0.440823 0.133861 Cu\n0.240658 0.682469 0.629206 Cu\n0.617595 0.559177 0.866139 Cu\n0.036642 0.225541 0.394712 O\n0.670898 0.010842 0.599484 O\n0.186853 0.574521 0.472269 O\n0.813147 0.074521 0.027731 O\n0.036642 0.274459 0.894712 O\n0.963358 0.774459 0.605288 O\n0.077777 0.102252 0.616810 O\n0.513794 0.894681 0.139410 O\n0.513794 0.605319 0.639410 O\n0.315932 0.867801 0.729473 O\n0.684068 0.367801 0.770527 O\n0.486206 0.105319 0.860590 O\n0.922223 0.897748 0.383190 O\n0.879108 0.539642 0.294371 O\n0.414563 0.282472 0.585397 O\n0.414563 0.217528 0.085397 O\n0.120892 0.039642 0.205629 O\n0.486206 0.394681 0.360590 O\n0.120892 0.460358 0.705629 O\n0.813147 0.425479 0.527731 O\n0.670898 0.489158 0.099484 O\n0.684068 0.132199 0.270527 O\n0.963358 0.725541 0.105288 O\n0.077777 0.397748 0.116810 O\n0.186853 0.925479 0.972269 O\n0.585437 0.782472 0.914603 O\n0.329102 0.989158 0.400516 O\n0.329102 0.510842 0.900516 O\n0.922223 0.602252 0.883190 O\n0.585437 0.717528 0.414603 O\n0.315932 0.632199 0.229473 O\n0.879108 0.960358 0.794371 O\n",
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"updated_at": "2021-11-28T01:35:01.026000Z",
"spacegroup": 14
},
{
"id": "mp-1228382",
"created_at": "2022-09-04T14:40:52.864573Z",
"structure_string": "Ba2 Nb1 Co1 O6\n1.0\n0.000000 4.028021 4.028021\n4.028021 0.000000 4.028021\n4.028021 4.028021 0.000000\nBa Nb Co O\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Ba\n0.000000 0.000000 0.000000 Nb\n0.500000 0.500000 0.500000 Co\n0.747605 0.747605 0.252395 O\n0.252395 0.252395 0.747605 O\n0.747605 0.252395 0.747605 O\n0.252395 0.747605 0.252395 O\n0.252395 0.747605 0.747605 O\n0.747605 0.252395 0.252395 O\n",
"nsites": 10,
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"density": 6.637765196304243,
"density_atomic": 0.07650588196986399,
"volume": 130.70890423744208,
"volume_molar": 7.871474199032367,
"formula_full": "Ba2 Nb1 Co1 O6",
"formula_reduced": "Ba2NbCoO6",
"formula_anonymous": "ABC2D6",
"energy": -77.86693898,
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"updated_at": "2021-11-28T01:35:01.413000Z",
"spacegroup": 225
},
{
"id": "mp-1223813",
"created_at": "2022-09-04T14:40:52.866430Z",
"structure_string": "K4 Na1 Cl5\n1.0\n-2.222119 2.222119 15.564230\n2.222119 -2.222119 15.564230\n2.222119 2.222119 -15.564230\nK Na Cl\n4 1 5\ndirect\n0.402738 0.402738 0.000000 K\n0.801811 0.801811 0.000000 K\n0.198189 0.198189 0.000000 K\n0.597262 0.597262 0.000000 K\n0.000000 0.000000 0.000000 Na\n0.093701 0.093701 0.000000 Cl\n0.500000 0.500000 0.000000 Cl\n0.906299 0.906299 0.000000 Cl\n0.300346 0.300346 0.000000 Cl\n0.699654 0.699654 0.000000 Cl\n",
"nsites": 10,
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"elements": [
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],
"chemical_system": "Cl-K-Na",
"density": 1.9264892775451692,
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"volume": 307.4130195874454,
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"formula_full": "K4 Na1 Cl5",
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"formula_anonymous": "AB4C5",
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"updated_at": "2021-11-28T01:35:23.019000Z",
"spacegroup": 139
},
{
"id": "mp-1222923",
"created_at": "2022-09-04T14:40:52.868601Z",
"structure_string": "La1 Pr3 Mn4 O12\n1.0\n7.930246 0.000000 0.000000\n0.000000 5.540343 0.000000\n0.000000 0.006877 5.648683\nLa Pr Mn O\n1 3 4 12\ndirect\n0.500000 0.489616 0.539813 La\n0.500000 0.012607 0.044128 Pr\n0.000000 0.512748 0.454600 Pr\n0.000000 0.988072 0.955260 Pr\n0.249398 0.000157 0.500363 Mn\n0.750383 0.499736 0.999521 Mn\n0.750602 0.000157 0.500363 Mn\n0.249617 0.499736 0.999521 Mn\n0.295433 0.214889 0.792551 O\n0.704599 0.282264 0.289263 O\n0.796809 0.782021 0.210248 O\n0.202339 0.716714 0.709910 O\n0.203191 0.782021 0.210248 O\n0.797661 0.716714 0.709910 O\n0.704567 0.214889 0.792551 O\n0.295401 0.282264 0.289263 O\n0.500000 0.586913 0.979004 O\n0.500000 0.917520 0.476888 O\n0.000000 0.413698 0.023153 O\n0.000000 0.087264 0.523442 O\n",
"nsites": 20,
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"elements": [
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"Mn",
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],
"chemical_system": "La-Mn-O-Pr",
"density": 6.51265475299602,
"density_atomic": 0.08058597791429004,
"volume": 248.1821343816375,
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"formula_full": "La1 Pr3 Mn4 O12",
"formula_reduced": "LaPr3Mn4O12",
"formula_anonymous": "AB3C4D12",
"energy": -174.36549958999996,
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"updated_at": "2021-11-28T01:34:58.526000Z",
"spacegroup": 6
},
{
"id": "mp-1031540",
"created_at": "2022-09-04T14:40:52.883374Z",
"structure_string": "Mg6 Al1 Si1 O8\n1.0\n8.651855 0.000000 -0.000000\n0.000000 4.361710 0.000000\n-0.000000 -0.000000 4.361710\nMg Al Si O\n6 1 1 8\ndirect\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.252672 0.000000 0.500000 Mg\n0.747328 -0.000000 0.500000 Mg\n0.252672 0.500000 0.000000 Mg\n0.747328 0.500000 -0.000000 Mg\n-0.000000 0.000000 0.000000 Al\n-0.000000 0.500000 0.500000 Si\n0.238976 0.000000 0.000000 O\n0.761024 -0.000000 -0.000000 O\n0.262286 0.500000 0.500000 O\n0.737714 0.500000 0.500000 O\n0.000000 -0.000000 0.500000 O\n0.500000 -0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "Al-Mg-O-Si",
"density": 3.31802700276686,
"density_atomic": 0.09720691858514736,
"volume": 164.5973376471652,
"volume_molar": 6.195177100202975,
"formula_full": "Mg6 Al1 Si1 O8",
"formula_reduced": "Mg6AlSiO8",
"formula_anonymous": "ABC6D8",
"energy": -98.88101311,
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"updated_at": "2021-11-28T01:34:57.596000Z",
"spacegroup": 123
},
{
"id": "mp-752462",
"created_at": "2022-09-04T14:40:52.887050Z",
"structure_string": "Cr1 Co2 O6\n1.0\n1.423723 6.308086 0.000000\n-1.423723 6.308086 0.000000\n0.000000 1.375971 5.634354\nCr Co O\n1 2 6\ndirect\n0.000000 0.000000 0.500000 Cr\n0.667710 0.667710 0.161668 Co\n0.332290 0.332290 0.838332 Co\n0.159496 0.159496 0.378735 O\n0.486088 0.486088 0.727818 O\n0.819912 0.819912 0.052445 O\n0.513912 0.513912 0.272182 O\n0.840504 0.840504 0.621265 O\n0.180088 0.180088 0.947555 O\n",
"nsites": 9,
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],
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"density": 4.362174680499507,
"density_atomic": 0.08892938264836228,
"volume": 101.20389607996164,
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"formula_full": "Cr1 Co2 O6",
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"formula_anonymous": "AB2C6",
"energy": -65.44088508,
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"updated_at": "2021-11-28T01:35:09.781000Z",
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{
"id": "mp-1009748",
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"spacegroup": 221
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{
"id": "mp-1216256",
"created_at": "2022-09-04T14:40:53.145581Z",
"structure_string": "Yb6 Mn25 Cl12 O40\n1.0\n9.706740 0.000000 0.000000\n0.000000 9.706740 0.000000\n0.000000 0.000000 13.708942\nYb Mn Cl O\n6 25 12 40\ndirect\n0.000000 0.000000 0.000000 Yb\n0.500000 0.500000 0.500000 Yb\n0.500000 0.000000 0.749702 Yb\n0.000000 0.500000 0.250298 Yb\n0.500000 0.000000 0.250298 Yb\n0.000000 0.500000 0.749702 Yb\n0.348964 0.000000 0.000000 Mn\n0.851079 0.500000 0.500000 Mn\n0.177749 0.822251 0.827556 Mn\n0.672495 0.327505 0.322750 Mn\n0.177749 0.177749 0.827556 Mn\n0.672495 0.672495 0.322750 Mn\n0.500000 0.148921 0.500000 Mn\n0.000000 0.651036 0.000000 Mn\n0.672495 0.327505 0.677250 Mn\n0.177749 0.822251 0.172444 Mn\n0.327505 0.327505 0.677250 Mn\n0.822251 0.822251 0.172444 Mn\n0.500000 0.851079 0.500000 Mn\n0.000000 0.348964 0.000000 Mn\n0.327505 0.672495 0.677250 Mn\n0.822251 0.177749 0.172444 Mn\n0.672495 0.672495 0.677250 Mn\n0.177749 0.177749 0.172444 Mn\n0.651036 0.000000 0.000000 Mn\n0.148921 0.500000 0.500000 Mn\n0.327505 0.672495 0.322750 Mn\n0.822251 0.177749 0.827556 Mn\n0.327505 0.327505 0.322750 Mn\n0.822251 0.822251 0.827556 Mn\n0.000000 0.000000 0.500000 Mn\n0.000000 0.000000 0.694809 Cl\n0.500000 0.500000 0.218095 Cl\n0.801852 0.801852 0.500000 Cl\n0.281274 0.281274 0.000000 Cl\n0.801852 0.198148 0.500000 Cl\n0.281274 0.718726 0.000000 Cl\n0.000000 0.000000 0.305191 Cl\n0.500000 0.500000 0.781905 Cl\n0.198148 0.198148 0.500000 Cl\n0.718726 0.718726 0.000000 Cl\n0.198148 0.801852 0.500000 Cl\n0.718726 0.281274 0.000000 Cl\n0.500000 0.000000 0.912600 O\n0.000000 0.500000 0.412249 O\n0.339006 0.836059 0.751044 O\n0.836059 0.339006 0.248956 O\n0.339006 0.163941 0.751044 O\n0.836059 0.660994 0.248956 O\n0.500000 0.000000 0.587751 O\n0.000000 0.500000 0.087400 O\n0.660994 0.163941 0.751044 O\n0.163941 0.660994 0.248956 O\n0.660994 0.836059 0.751044 O\n0.163941 0.339006 0.248956 O\n0.500000 0.000000 0.087400 O\n0.000000 0.500000 0.587751 O\n0.660994 0.163941 0.248956 O\n0.163941 0.660994 0.751044 O\n0.660994 0.836059 0.248956 O\n0.163941 0.339006 0.751044 O\n0.500000 0.000000 0.412249 O\n0.000000 0.500000 0.912600 O\n0.339006 0.836059 0.248956 O\n0.836059 0.339006 0.751044 O\n0.339006 0.163941 0.248956 O\n0.836059 0.660994 0.751044 O\n0.203105 0.000000 0.896467 O\n0.704987 0.500000 0.399178 O\n0.500000 0.295013 0.600822 O\n0.000000 0.796895 0.103533 O\n0.500000 0.704987 0.600822 O\n0.000000 0.203105 0.103533 O\n0.796895 0.000000 0.896467 O\n0.295013 0.500000 0.399178 O\n0.796895 0.000000 0.103533 O\n0.295013 0.500000 0.600822 O\n0.500000 0.704987 0.399178 O\n0.000000 0.203105 0.896467 O\n0.500000 0.295013 0.399178 O\n0.000000 0.796895 0.896467 O\n0.203105 0.000000 0.103533 O\n0.704987 0.500000 0.600822 O\n",
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"formula_full": "Yb6 Mn25 Cl12 O40",
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{
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"structure_string": "Na1 In1 Pd2\n1.0\n-5.297331 5.729677 8.104755\n5.297331 -5.729677 8.104755\n5.297331 5.729677 -8.104755\nNa In Pd\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Na\n0.000000 0.500000 0.500000 In\n0.000000 0.262077 0.262077 Pd\n0.000000 0.737923 0.737923 Pd\n",
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{
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}