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{
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"results": [
{
"id": "mp-1078185",
"created_at": "2022-09-04T14:44:22.666909Z",
"structure_string": "Ba2 Lu1 Sb1 O6\n1.0\n0.000000 4.213520 4.213520\n4.213520 0.000000 4.213520\n4.213520 4.213520 0.000000\nBa Lu Sb O\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Ba\n0.500000 0.500000 0.500000 Lu\n0.000000 0.000000 0.000000 Sb\n0.760290 0.760290 0.239710 O\n0.239710 0.760290 0.239710 O\n0.760290 0.239710 0.239710 O\n0.239710 0.239710 0.760290 O\n0.760290 0.239710 0.760290 O\n0.239710 0.760290 0.760290 O\n",
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{
"id": "mp-1207527",
"created_at": "2022-09-04T14:44:55.081847Z",
"structure_string": "Yb4 Si12 Pd20\n1.0\n0.000000 -4.010561 0.000000\n-19.780651 0.000000 0.000000\n0.000000 0.000000 -7.286370\nYb Si Pd\n4 12 20\ndirect\n0.750000 0.642512 0.120141 Yb\n0.250000 0.357488 0.879859 Yb\n0.250000 0.857488 0.620141 Yb\n0.750000 0.142512 0.379859 Yb\n0.750000 0.739651 0.623375 Si\n0.250000 0.260349 0.376625 Si\n0.250000 0.760349 0.123375 Si\n0.750000 0.239651 0.876625 Si\n0.750000 0.924334 0.347573 Si\n0.250000 0.075666 0.652427 Si\n0.250000 0.575666 0.847573 Si\n0.750000 0.424334 0.152427 Si\n0.750000 0.915438 0.908063 Si\n0.250000 0.084562 0.091937 Si\n0.250000 0.584562 0.408063 Si\n0.750000 0.415438 0.591937 Si\n0.750000 0.800147 0.323741 Pd\n0.250000 0.199853 0.676259 Pd\n0.250000 0.699853 0.823741 Pd\n0.750000 0.300147 0.176259 Pd\n0.750000 0.991807 0.626299 Pd\n0.250000 0.008193 0.373701 Pd\n0.250000 0.508193 0.126299 Pd\n0.750000 0.491807 0.873701 Pd\n0.750000 0.514233 0.378581 Pd\n0.250000 0.485767 0.621419 Pd\n0.250000 0.985767 0.878581 Pd\n0.750000 0.014233 0.121419 Pd\n0.750000 0.795944 0.926733 Pd\n0.250000 0.204056 0.073267 Pd\n0.250000 0.704056 0.426733 Pd\n0.750000 0.295944 0.573267 Pd\n0.750000 0.616668 0.650549 Pd\n0.250000 0.383331 0.349451 Pd\n0.250000 0.883332 0.150549 Pd\n0.750000 0.116668 0.849451 Pd\n",
"nsites": 36,
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"elements": [
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"density": 9.070836890730112,
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"volume": 578.0387159764257,
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"formula_full": "Yb4 Si12 Pd20",
"formula_reduced": "YbSi3Pd5",
"formula_anonymous": "AB3C5",
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"updated_at": "2021-11-28T01:36:45.716000Z",
"spacegroup": 62
},
{
"id": "mp-30228",
"created_at": "2022-09-04T14:45:04.513284Z",
"structure_string": "Li8 H2 N2\n1.0\n-2.427820 2.427820 4.969362\n2.427820 -2.427820 4.969362\n2.427820 2.427820 -4.969362\nLi H N\n8 2 2\ndirect\n0.901331 0.800105 0.517593 Li\n0.133738 0.151331 0.601226 Li\n0.550105 0.532512 0.398774 Li\n0.282512 0.383738 0.482407 Li\n0.848669 0.449895 0.982407 Li\n0.616262 0.098669 0.898774 Li\n0.199895 0.717488 0.101226 Li\n0.467488 0.866262 0.017593 Li\n0.000000 0.000000 0.000000 H\n0.750000 0.250000 0.500000 H\n0.500000 0.500000 0.000000 N\n0.250000 0.750000 0.500000 N\n",
"nsites": 12,
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"elements": [
"Li",
"H",
"N"
],
"chemical_system": "H-Li-N",
"density": 1.2125857806276341,
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"volume": 117.16383957471349,
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"formula_full": "Li8 H2 N2",
"formula_reduced": "Li4HN",
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"energy": -44.38068941,
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},
{
"id": "mp-1516828",
"created_at": "2022-09-04T14:39:13.247602Z",
"structure_string": "K1 La1 Ga1 Bi1 O6\n1.0\n0.000000 -4.078876 -4.078876\n4.078876 0.000000 -4.078876\n4.078876 -4.078876 0.000000\nK La Ga Bi O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 La\n0.500000 0.500000 0.500000 Ga\n0.000000 0.000000 0.000000 Bi\n0.742345 0.257655 0.257655 O\n0.257655 0.742345 0.742345 O\n0.742345 0.257655 0.742345 O\n0.257655 0.742345 0.257655 O\n0.742345 0.742345 0.257655 O\n0.257655 0.257655 0.742345 O\n",
"nsites": 10,
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"elements": [
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],
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"density_atomic": 0.07367980980802753,
"volume": 135.72239160300444,
"volume_molar": 8.17339346517135,
"formula_full": "K1 La1 Ga1 Bi1 O6",
"formula_reduced": "KLaGaBiO6",
"formula_anonymous": "ABCDE6",
"energy": -64.31850925,
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"updated_at": "2021-11-28T01:34:44.310000Z",
"spacegroup": 216
},
{
"id": "mp-1301965",
"created_at": "2022-09-04T14:40:29.975056Z",
"structure_string": "Li4 Fe4 P4 O16\n1.0\n-2.603395 4.680221 0.045125\n-7.821571 -4.686500 0.134071\n5.245699 0.003422 8.666310\nLi Fe P O\n4 4 4 16\ndirect\n0.800435 0.441225 0.012293 Li\n0.300500 0.940945 0.012224 Li\n0.012088 0.371070 0.512372 Li\n0.511649 0.870903 0.512279 Li\n0.178925 0.512057 0.319546 Fe\n0.429217 0.095401 0.819971 Fe\n0.678712 0.012282 0.319797 Fe\n0.928059 0.595275 0.819608 Fe\n0.350035 0.700282 0.692589 P\n0.850704 0.200285 0.692821 P\n0.625286 0.275225 0.192875 P\n0.125136 0.775386 0.192857 P\n0.458528 0.854502 0.682927 O\n0.958497 0.354575 0.682894 O\n0.802425 0.406280 0.182718 O\n0.302606 0.906412 0.182888 O\n0.153752 0.579260 0.535200 O\n0.654346 0.079087 0.535556 O\n0.541276 0.116572 0.035614 O\n0.040726 0.616938 0.035472 O\n0.198724 0.755941 0.815816 O\n0.699692 0.256071 0.816164 O\n0.784900 0.227704 0.316052 O\n0.284673 0.727504 0.315805 O\n0.568514 0.608771 0.731790 O\n0.069753 0.109251 0.732133 O\n0.378963 0.338867 0.232552 O\n0.879216 0.839259 0.232785 O\n",
"nsites": 28,
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"elements": [
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"P",
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],
"chemical_system": "Fe-Li-O-P",
"density": 2.4517869529333005,
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"volume": 427.38177121197003,
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"formula_full": "Li4 Fe4 P4 O16",
"formula_reduced": "LiFePO4",
"formula_anonymous": "ABCD4",
"energy": -210.06470493,
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},
{
"id": "mp-1028004",
"created_at": "2022-09-04T14:40:15.288505Z",
"structure_string": "Sr1 Mg14 Zn1\n1.0\n6.513410 0.021396 0.000000\n-3.238176 5.608684 0.000000\n0.000000 0.000000 10.571260\nSr Mg Zn\n1 14 1\ndirect\n0.157776 0.828887 0.125000 Sr\n0.163358 0.331678 0.625000 Mg\n0.167792 0.833895 0.625000 Mg\n0.651085 0.337698 0.125000 Mg\n0.666275 0.329750 0.625000 Mg\n0.651085 0.813386 0.125000 Mg\n0.666275 0.836524 0.625000 Mg\n0.336302 0.175316 0.384690 Mg\n0.336302 0.175316 0.865310 Mg\n0.336302 0.660987 0.384690 Mg\n0.336302 0.660987 0.865310 Mg\n0.839613 0.169807 0.361848 Mg\n0.839613 0.169807 0.888152 Mg\n0.825165 0.662583 0.388443 Mg\n0.825165 0.662583 0.861557 Mg\n0.201591 0.350795 0.125000 Zn\n",
"nsites": 16,
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"elements": [
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],
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"density": 2.1170948202169537,
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"volume": 386.91807905456494,
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"formula_full": "Sr1 Mg14 Zn1",
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},
{
"id": "mp-1028263",
"created_at": "2022-09-04T14:46:19.083993Z",
"structure_string": "Rb1 Mg14 Sn1\n1.0\n6.524829 0.000000 0.000000\n-3.262414 5.650667 0.000000\n0.000000 -0.000000 10.973098\nRb Mg Sn\n1 14 1\ndirect\n0.166667 0.333333 0.625000 Rb\n0.162632 0.831315 0.125000 Mg\n0.172924 0.836461 0.625000 Mg\n0.668685 0.337368 0.125000 Mg\n0.663539 0.327076 0.625000 Mg\n0.668685 0.831315 0.125000 Mg\n0.663539 0.836461 0.625000 Mg\n0.338378 0.161622 0.363139 Mg\n0.338378 0.161622 0.886861 Mg\n0.338378 0.676756 0.363139 Mg\n0.338378 0.676756 0.886861 Mg\n0.823244 0.161622 0.363139 Mg\n0.823244 0.161622 0.886861 Mg\n0.833333 0.666667 0.381841 Mg\n0.833333 0.666667 0.868159 Mg\n0.166667 0.333333 0.125000 Sn\n",
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{
"id": "mp-1207154",
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"structure_string": "Tb2 Co1 Ge6\n1.0\n4.069809 0.000000 0.000000\n0.000000 3.995671 0.000000\n0.000000 -1.997835 10.763470\nTb Co Ge\n2 1 6\ndirect\n0.500000 0.222358 0.444716 Tb\n0.500000 0.886819 0.773638 Tb\n0.000000 0.445208 0.890416 Co\n0.500000 0.499863 0.999726 Ge\n0.500000 0.616052 0.232103 Ge\n0.000000 0.000842 0.001685 Ge\n0.000000 0.117864 0.235728 Ge\n0.000000 0.338853 0.677705 Ge\n0.000000 0.765142 0.530283 Ge\n",
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"formula_full": "Tb2 Co1 Ge6",
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{
"id": "mp-1029403",
"created_at": "2022-09-04T14:43:21.002458Z",
"structure_string": "Rb2 Ge4 N6\n1.0\n3.043611 -5.080249 0.000000\n3.043611 5.080249 0.000000\n0.000000 0.000000 5.386528\nRb Ge N\n2 4 6\ndirect\n0.348106 0.348106 0.519370 Rb\n0.651894 0.651894 0.019370 Rb\n0.686396 0.034316 0.506975 Ge\n0.034316 0.686396 0.506975 Ge\n0.313604 0.965684 0.006975 Ge\n0.965684 0.313604 0.006975 Ge\n0.642333 0.124210 0.174414 N\n0.124210 0.642333 0.174414 N\n0.357667 0.875790 0.674414 N\n0.875790 0.357667 0.674414 N\n0.183743 0.183743 0.029851 N\n0.816257 0.816257 0.529851 N\n",
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{
"id": "mp-1307408",
"created_at": "2022-09-04T14:40:08.152619Z",
"structure_string": "Li6 Y2 Ni4 O12\n1.0\n2.632528 4.666629 0.051626\n-4.260871 4.622640 4.842807\n3.549925 0.006757 5.040422\nLi Y Ni O\n6 2 4 12\ndirect\n0.500064 0.500020 0.000101 Li\n0.999808 0.000001 0.500047 Li\n0.032492 0.347535 0.143150 Li\n0.532156 0.847946 0.643064 Li\n0.967341 0.652510 0.856803 Li\n0.467337 0.152628 0.356814 Li\n0.000000 0.000055 0.999999 Y\n0.499991 0.500020 0.500129 Y\n0.000160 0.665120 0.334234 Ni\n0.000290 0.334455 0.665742 Ni\n0.500071 0.165137 0.834174 Ni\n0.499936 0.834956 0.165809 Ni\n0.235769 0.727352 0.034906 O\n0.735665 0.227442 0.534872 O\n0.764274 0.272632 0.965033 O\n0.264218 0.772597 0.465072 O\n0.262711 0.396711 0.838254 O\n0.762581 0.896687 0.338370 O\n0.797970 0.580204 0.642779 O\n0.297665 0.080343 0.142888 O\n0.737335 0.603256 0.161716 O\n0.237362 0.103103 0.661792 O\n0.202538 0.419575 0.357108 O\n0.702263 0.919714 0.857146 O\n",
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{
"id": "mp-1067880",
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"structure_string": "Ga4\n1.0\n2.338073 -3.916018 0.000000\n2.338073 3.916018 0.000000\n0.000000 0.000000 4.608197\nGa\n4\ndirect\n0.335333 0.011562 0.250000 Ga\n0.988438 0.664667 0.750000 Ga\n0.664667 0.988438 0.750000 Ga\n0.011562 0.335333 0.250000 Ga\n",
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"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.8e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:48.008000Z",
"spacegroup": 63
},
{
"id": "mp-10780",
"created_at": "2022-09-04T14:41:13.354562Z",
"structure_string": "Rb1 Sm1 Se2\n1.0\n8.114447 -2.165441 0.000000\n8.114447 2.165441 0.000000\n7.536572 0.000000 3.705868\nRb Sm Se\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Rb\n0.500000 0.500000 0.500000 Sm\n0.232974 0.232974 0.232974 Se\n0.767026 0.767026 0.767026 Se\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Rb",
"Sm",
"Se"
],
"chemical_system": "Rb-Se-Sm",
"density": 5.020442676684522,
"density_atomic": 0.030713885880204052,
"volume": 130.23425351000964,
"volume_molar": 19.607225160270055,
"formula_full": "Rb1 Sm1 Se2",
"formula_reduced": "RbSmSe2",
"formula_anonymous": "ABC2",
"energy": -20.54860394,
"energy_per_atom": -5.137150985,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -19.60460394,
"band_gap": 1.899,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.8e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:16.409000Z",
"spacegroup": 166
}
]
}