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{
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{
"id": "mp-1102456",
"created_at": "2022-09-04T14:41:10.377489Z",
"structure_string": "Pu4 Sb8\n1.0\n3.113563 -3.117391 0.000000\n3.113563 3.117391 0.000000\n0.000000 0.000000 17.150590\nPu Sb\n4 8\ndirect\n0.641247 0.358753 0.893087 Pu\n0.358753 0.641247 0.106913 Pu\n0.858753 0.141247 0.393087 Pu\n0.141247 0.858753 0.606913 Pu\n0.640795 0.359205 0.570040 Sb\n0.359205 0.640795 0.429960 Sb\n0.859205 0.140795 0.070040 Sb\n0.140795 0.859205 0.929960 Sb\n0.626441 0.873559 0.750000 Sb\n0.873559 0.626441 0.250000 Sb\n0.373559 0.126441 0.250000 Sb\n0.126441 0.373559 0.750000 Sb\n",
"nsites": 12,
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"volume": 332.9338826108254,
"volume_molar": 16.708122540464224,
"formula_full": "Pu4 Sb8",
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"spacegroup": 64
},
{
"id": "mp-1069765",
"created_at": "2022-09-04T14:41:10.410139Z",
"structure_string": "Sm1 Si3 Rh1\n1.0\n-2.102705 2.102705 4.921542\n2.102705 -2.102705 4.921542\n2.102705 2.102705 -4.921542\nSm Si Rh\n1 3 1\ndirect\n0.999042 0.999042 0.000000 Sm\n0.414461 0.414461 0.000000 Si\n0.263281 0.763281 0.500000 Si\n0.763281 0.263281 0.500000 Si\n0.653935 0.653935 0.000000 Rh\n",
"nsites": 5,
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"elements": [
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"Si",
"Rh"
],
"chemical_system": "Rh-Si-Sm",
"density": 6.4392205656824215,
"density_atomic": 0.057444985281888544,
"volume": 87.0397994788314,
"volume_molar": 10.483318483673946,
"formula_full": "Sm1 Si3 Rh1",
"formula_reduced": "SmSi3Rh",
"formula_anonymous": "ABC3",
"energy": -32.32920116,
"energy_per_atom": -6.465840232,
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"total_magnetization": 8.8e-05,
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"updated_at": "2021-11-28T01:35:14.966000Z",
"spacegroup": 107
},
{
"id": "mp-567329",
"created_at": "2022-09-04T14:41:10.376586Z",
"structure_string": "Cr4 Hg24 As16 Br28\n1.0\n12.611225 0.000000 0.000000\n0.000000 12.611225 0.000000\n0.000000 0.000000 12.611225\nCr Hg As Br\n4 24 16 28\ndirect\n0.000000 0.000000 0.500000 Cr\n0.500000 0.000000 0.000000 Cr\n0.000000 0.500000 0.000000 Cr\n0.500000 0.500000 0.500000 Cr\n0.799214 0.459668 0.306751 Hg\n0.200786 0.540332 0.693249 Hg\n0.540332 0.806751 0.700786 Hg\n0.693249 0.200786 0.540332 Hg\n0.306751 0.700786 0.959668 Hg\n0.693249 0.299214 0.040332 Hg\n0.193249 0.200786 0.959668 Hg\n0.700786 0.540332 0.806751 Hg\n0.806751 0.700786 0.540332 Hg\n0.306751 0.799214 0.459668 Hg\n0.806751 0.799214 0.040332 Hg\n0.299214 0.040332 0.693249 Hg\n0.200786 0.959668 0.193249 Hg\n0.459668 0.306751 0.799214 Hg\n0.040332 0.806751 0.799214 Hg\n0.040332 0.693249 0.299214 Hg\n0.700786 0.959668 0.306751 Hg\n0.959668 0.193249 0.200786 Hg\n0.959668 0.306751 0.700786 Hg\n0.459668 0.193249 0.299214 Hg\n0.799214 0.040332 0.806751 Hg\n0.299214 0.459668 0.193249 Hg\n0.540332 0.693249 0.200786 Hg\n0.193249 0.299214 0.459668 Hg\n0.228778 0.728778 0.771222 As\n0.728778 0.771222 0.228778 As\n0.157086 0.157086 0.157086 As\n0.157086 0.342914 0.657086 As\n0.271222 0.271222 0.271222 As\n0.228778 0.771222 0.271222 As\n0.771222 0.271222 0.228778 As\n0.657086 0.342914 0.842914 As\n0.842914 0.842914 0.842914 As\n0.342914 0.842914 0.657086 As\n0.342914 0.657086 0.157086 As\n0.271222 0.228778 0.771222 As\n0.728778 0.728778 0.728778 As\n0.771222 0.228778 0.728778 As\n0.657086 0.157086 0.342914 As\n0.842914 0.657086 0.342914 As\n0.956527 0.308176 0.961987 Br\n0.538013 0.043473 0.808176 Br\n0.961987 0.543473 0.808176 Br\n0.000000 0.500000 0.500000 Br\n0.961987 0.956527 0.308176 Br\n0.808176 0.538013 0.043473 Br\n0.461987 0.543473 0.691824 Br\n0.543473 0.808176 0.961987 Br\n0.456527 0.191824 0.038013 Br\n0.691824 0.461987 0.543473 Br\n0.456527 0.308176 0.538013 Br\n0.038013 0.043473 0.691824 Br\n0.191824 0.461987 0.956527 Br\n0.538013 0.456527 0.308176 Br\n0.956527 0.191824 0.461987 Br\n0.191824 0.038013 0.456527 Br\n0.461987 0.956527 0.191824 Br\n0.000000 0.000000 0.000000 Br\n0.043473 0.808176 0.538013 Br\n0.808176 0.961987 0.543473 Br\n0.691824 0.038013 0.043473 Br\n0.308176 0.961987 0.956527 Br\n0.308176 0.538013 0.456527 Br\n0.500000 0.000000 0.500000 Br\n0.543473 0.691824 0.461987 Br\n0.043473 0.691824 0.038013 Br\n0.038013 0.456527 0.191824 Br\n0.500000 0.500000 0.000000 Br\n",
"nsites": 72,
"nelements": 4,
"elements": [
"Cr",
"Hg",
"As",
"Br"
],
"chemical_system": "As-Br-Cr-Hg",
"density": 7.002535640947163,
"density_atomic": 0.03589720821436649,
"volume": 2005.7270072379818,
"volume_molar": 16.776069949612033,
"formula_full": "Cr4 Hg24 As16 Br28",
"formula_reduced": "CrHg6As4Br7",
"formula_anonymous": "AB4C6D7",
"energy": -208.14557182,
"energy_per_atom": -2.890910719722222,
"energy_above_hull": null,
"is_stable": null,
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"band_gap": 0.0,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:35:14.139000Z",
"spacegroup": 205
},
{
"id": "mp-28687",
"created_at": "2022-09-04T14:41:10.380273Z",
"structure_string": "U2 Cu4 As5\n1.0\n-1.995878 1.995878 12.152302\n1.995878 -1.995878 12.152302\n1.995878 1.995878 -12.152302\nU Cu As\n2 4 5\ndirect\n0.842073 0.842073 0.000000 U\n0.157927 0.157927 0.000000 U\n0.442027 0.942027 0.500000 Cu\n0.557973 0.057973 0.500000 Cu\n0.057973 0.557973 0.500000 Cu\n0.942027 0.442027 0.500000 Cu\n0.375781 0.375781 0.000000 As\n0.624219 0.624219 0.000000 As\n0.000000 0.000000 0.000000 As\n0.250000 0.750000 0.500000 As\n0.750000 0.250000 0.500000 As\n",
"nsites": 11,
"nelements": 3,
"elements": [
"U",
"Cu",
"As"
],
"chemical_system": "As-Cu-U",
"density": 9.474707674969842,
"density_atomic": 0.05680756288493819,
"volume": 193.63618929191048,
"volume_molar": 10.600948983144452,
"formula_full": "U2 Cu4 As5",
"formula_reduced": "U2Cu4As5",
"formula_anonymous": "A2B4C5",
"energy": -66.27599696,
"energy_per_atom": -6.025090632727273,
"energy_above_hull": null,
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"energy_uncorrected": -66.27599696,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:14.388000Z",
"spacegroup": 139
},
{
"id": "mp-704946",
"created_at": "2022-09-04T14:41:10.380987Z",
"structure_string": "Fe4 P8 Pb6 O32\n1.0\n9.193852 0.000000 0.000000\n0.000000 9.134910 0.000000\n0.000000 4.294095 8.438188\nFe P Pb O\n4 8 6 32\ndirect\n0.366529 0.754047 0.242168 Fe\n0.866529 0.245953 0.257832 Fe\n0.633471 0.245953 0.757832 Fe\n0.133471 0.754047 0.742168 Fe\n0.088871 0.574083 0.139187 P\n0.638616 0.020343 0.155596 P\n0.361384 0.979657 0.844404 P\n0.411129 0.574083 0.639187 P\n0.911129 0.425917 0.860813 P\n0.588871 0.425917 0.360813 P\n0.861384 0.020343 0.655596 P\n0.138616 0.979657 0.344404 P\n0.206618 0.302189 0.467768 Pb\n0.706618 0.697811 0.032232 Pb\n0.793382 0.697811 0.532232 Pb\n0.000000 0.000000 0.000000 Pb\n0.293382 0.302189 0.967768 Pb\n0.500000 0.000000 0.500000 Pb\n0.908193 0.161506 0.493965 O\n0.794150 0.089225 0.765439 O\n0.951896 0.611529 0.760026 O\n0.705850 0.089225 0.265439 O\n0.495951 0.078425 0.747660 O\n0.548104 0.611529 0.260026 O\n0.591807 0.161506 0.993965 O\n0.004049 0.078425 0.247660 O\n0.713632 0.405523 0.259264 O\n0.451896 0.388471 0.739974 O\n0.248328 0.095434 0.369468 O\n0.408193 0.838494 0.006035 O\n0.849970 0.392974 0.023598 O\n0.091807 0.838494 0.506035 O\n0.504049 0.921575 0.252340 O\n0.349970 0.607026 0.476402 O\n0.650030 0.392974 0.523598 O\n0.751672 0.904566 0.630532 O\n0.957081 0.684971 0.126081 O\n0.286368 0.594477 0.740736 O\n0.251672 0.095434 0.869468 O\n0.786368 0.405523 0.759264 O\n0.294150 0.910775 0.734561 O\n0.748328 0.904566 0.130532 O\n0.213632 0.594477 0.240736 O\n0.150030 0.607026 0.976402 O\n0.457081 0.315029 0.373919 O\n0.042919 0.315029 0.873919 O\n0.048104 0.388471 0.239974 O\n0.205850 0.910775 0.234561 O\n0.542919 0.684971 0.626081 O\n0.995951 0.921575 0.752340 O\n",
"nsites": 50,
"nelements": 4,
"elements": [
"Fe",
"P",
"Pb",
"O"
],
"chemical_system": "Fe-O-P-Pb",
"density": 5.216650411051926,
"density_atomic": 0.07055357522115205,
"volume": 708.6813083996619,
"volume_molar": 8.53555718632747,
"formula_full": "Fe4 P8 Pb6 O32",
"formula_reduced": "Fe2P4Pb3O16",
"formula_anonymous": "A2B3C4D16",
"energy": -375.41818502,
"energy_per_atom": -7.5083637004,
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"updated_at": "2021-11-28T01:35:14.206000Z",
"spacegroup": 14
},
{
"id": "mp-532792",
"created_at": "2022-09-04T14:41:10.383652Z",
"structure_string": "K2 Sr2 La8 Mn12 O36\n1.0\n4.588097 -0.006311 3.006332\n1.514699 7.800735 7.547417\n0.032067 0.007908 19.715791\nK Sr La Mn O\n2 2 8 12 36\ndirect\n0.256122 0.412925 0.416985 K\n0.743878 0.420409 0.916349 K\n0.259536 0.912480 0.416424 Sr\n0.740464 0.920854 0.916910 Sr\n0.247064 0.088928 0.081132 La\n0.247667 0.582654 0.083545 La\n0.752333 0.250679 0.249788 La\n0.244100 0.251819 0.751499 La\n0.752455 0.083232 0.582801 La\n0.752936 0.744405 0.252201 La\n0.247545 0.750101 0.750532 La\n0.755900 0.581514 0.581834 La\n0.998256 0.003160 0.998766 Mn\n0.000473 0.502269 0.997684 Mn\n0.499879 0.167475 0.166143 Mn\n0.500121 0.665859 0.167191 Mn\n0.502282 0.001414 0.498349 Mn\n0.505085 0.499477 0.498053 Mn\n0.999527 0.331064 0.335649 Mn\n0.494915 0.333856 0.835280 Mn\n0.001335 0.167379 0.666381 Mn\n0.001744 0.830173 0.334567 Mn\n0.497718 0.831919 0.834984 Mn\n0.998665 0.665955 0.666953 Mn\n0.201344 0.026302 0.247904 O\n0.260342 0.340713 0.079320 O\n0.265047 0.278517 0.235040 O\n0.737197 0.048341 0.101602 O\n0.205454 0.526881 0.244128 O\n0.277001 0.842044 0.073722 O\n0.301815 0.166010 0.401904 O\n0.794546 0.306452 0.089205 O\n0.262803 0.784992 0.231731 O\n0.258854 0.088782 0.580210 O\n0.734953 0.554816 0.098293 O\n0.201364 0.353167 0.589902 O\n0.739658 0.492620 0.254013 O\n0.297742 0.677737 0.401373 O\n0.296450 0.016589 0.734132 O\n0.796071 0.142174 0.417667 O\n0.798656 0.807031 0.085429 O\n0.258505 0.602326 0.573324 O\n0.753945 0.384675 0.431535 O\n0.201027 0.856025 0.584087 O\n0.221414 0.179710 0.917416 O\n0.722999 0.991289 0.259611 O\n0.702045 0.318975 0.600985 O\n0.297955 0.514358 0.732348 O\n0.778586 0.653624 0.415918 O\n0.246055 0.448659 0.901799 O\n0.741495 0.231007 0.760009 O\n0.756052 0.883941 0.431823 O\n0.203929 0.691160 0.915667 O\n0.702258 0.155597 0.931961 O\n0.703550 0.816744 0.599201 O\n0.798636 0.480166 0.743431 O\n0.243948 0.949393 0.901511 O\n0.741146 0.744551 0.753123 O\n0.698185 0.667324 0.931430 O\n0.798973 0.977308 0.749246 O\n",
"nsites": 60,
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"elements": [
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"Sr",
"La",
"Mn",
"O"
],
"chemical_system": "K-La-Mn-O-Sr",
"density": 6.125202052601819,
"density_atomic": 0.08512622458960037,
"volume": 704.8356753663668,
"volume_molar": 7.074366082876541,
"formula_full": "K2 Sr2 La8 Mn12 O36",
"formula_reduced": "KSrLa4Mn6O18",
"formula_anonymous": "ABC4D6E18",
"energy": -496.66176949,
"energy_per_atom": -8.277696158166666,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:22.958000Z",
"spacegroup": 2
},
{
"id": "mp-23534",
"created_at": "2022-09-04T14:41:10.398467Z",
"structure_string": "K2 Sn4 I10\n1.0\n-4.505225 4.505225 8.025711\n4.505225 -4.505225 8.025711\n4.505225 4.505225 -8.025711\nK Sn I\n2 4 10\ndirect\n0.250000 0.250000 0.000000 K\n0.750000 0.750000 0.000000 K\n0.677764 0.177764 0.855529 Sn\n0.177764 0.322236 0.500000 Sn\n0.822236 0.677764 0.500000 Sn\n0.322236 0.822236 0.144471 Sn\n0.000000 0.000000 0.000000 I\n0.500000 0.500000 0.000000 I\n0.023305 0.523305 0.817484 I\n0.523305 0.705821 0.500000 I\n0.205821 0.023305 0.500000 I\n0.476695 0.294179 0.500000 I\n0.794179 0.976695 0.500000 I\n0.294179 0.794179 0.817484 I\n0.976695 0.476695 0.182516 I\n0.705821 0.205821 0.182516 I\n",
"nsites": 16,
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"elements": [
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"Sn",
"I"
],
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"density": 4.643445678207307,
"density_atomic": 0.024555201566684563,
"volume": 651.5931036668055,
"volume_molar": 24.524908678292345,
"formula_full": "K2 Sn4 I10",
"formula_reduced": "KSn2I5",
"formula_anonymous": "AB2C5",
"energy": -48.93206541,
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"spacegroup": 140
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{
"id": "mp-31263",
"created_at": "2022-09-04T14:41:10.402865Z",
"structure_string": "In10 S10 Cl2\n1.0\n3.979718 0.000000 0.000000\n0.000000 9.072907 0.000000\n0.000000 1.061410 15.284286\nIn S Cl\n10 10 2\ndirect\n0.250000 0.657477 0.553712 In\n0.750000 0.342523 0.446288 In\n0.250000 0.134158 0.936650 In\n0.750000 0.865842 0.063350 In\n0.750000 0.955580 0.643491 In\n0.250000 0.044420 0.356509 In\n0.750000 0.236787 0.708682 In\n0.250000 0.763213 0.291318 In\n0.750000 0.620980 0.843293 In\n0.250000 0.379020 0.156707 In\n0.750000 0.466054 0.599230 S\n0.250000 0.533946 0.400770 S\n0.750000 0.833333 0.499123 S\n0.250000 0.166667 0.500877 S\n0.250000 0.317875 0.800767 S\n0.750000 0.682125 0.199233 S\n0.750000 0.966353 0.900015 S\n0.250000 0.033647 0.099985 S\n0.250000 0.791008 0.701628 S\n0.750000 0.208992 0.298372 S\n0.750000 0.327401 0.994529 Cl\n0.250000 0.672599 0.005471 Cl\n",
"nsites": 22,
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"elements": [
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],
"chemical_system": "Cl-In-S",
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"volume": 551.8790578894861,
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"formula_full": "In10 S10 Cl2",
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"spacegroup": 11
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{
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