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{
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"results": [
{
"id": "mp-709886",
"created_at": "2022-09-04T14:42:18.098079Z",
"structure_string": "Cu8 H40 Pb32 S8 O88\n1.0\n11.735245 0.000000 0.000000\n0.000000 14.218649 0.000000\n0.000000 2.583892 14.526724\nCu H Pb S O\n8 40 32 8 88\ndirect\n0.506425 0.761871 0.207742 Cu\n0.006425 0.238129 0.292258 Cu\n0.493575 0.238129 0.792258 Cu\n0.993575 0.761871 0.707742 Cu\n0.253283 0.494585 0.020666 Cu\n0.753283 0.505415 0.479334 Cu\n0.746717 0.505415 0.979334 Cu\n0.246717 0.494585 0.520666 Cu\n0.430006 0.606602 0.277872 H\n0.930006 0.393398 0.222128 H\n0.569994 0.393398 0.722128 H\n0.069994 0.606602 0.777872 H\n0.577751 0.605610 0.188946 H\n0.077751 0.394390 0.311054 H\n0.422249 0.394390 0.811054 H\n0.922249 0.605610 0.688946 H\n0.591290 0.911345 0.145439 H\n0.091290 0.088655 0.354561 H\n0.408710 0.088655 0.854561 H\n0.908710 0.911345 0.645439 H\n0.409558 0.907449 0.215932 H\n0.909558 0.092551 0.284068 H\n0.590442 0.092551 0.784068 H\n0.090442 0.907449 0.715932 H\n0.328450 0.537472 0.158687 H\n0.828450 0.462528 0.341313 H\n0.671550 0.462528 0.841313 H\n0.171550 0.537472 0.658687 H\n0.175425 0.446020 0.884008 H\n0.675425 0.553980 0.615992 H\n0.824575 0.553980 0.115992 H\n0.324575 0.446020 0.384008 H\n0.322575 0.551376 0.866683 H\n0.822575 0.448624 0.633317 H\n0.677425 0.448624 0.133317 H\n0.177425 0.551376 0.366683 H\n0.181266 0.448265 0.171590 H\n0.681266 0.551735 0.328410 H\n0.818734 0.551735 0.828410 H\n0.318734 0.448265 0.671590 H\n0.735692 0.032190 0.104605 H\n0.235692 0.967810 0.395395 H\n0.264308 0.967810 0.895395 H\n0.764308 0.032190 0.604605 H\n0.008912 0.883897 0.240270 H\n0.508912 0.116103 0.259730 H\n0.991088 0.116103 0.759730 H\n0.491088 0.883897 0.740270 H\n0.776880 0.780293 0.319900 Pb\n0.276880 0.219707 0.180100 Pb\n0.223120 0.219707 0.680100 Pb\n0.723120 0.780293 0.819900 Pb\n0.477641 0.891571 0.418039 Pb\n0.977641 0.108429 0.081961 Pb\n0.522359 0.108429 0.581961 Pb\n0.022359 0.891571 0.918039 Pb\n0.494489 0.900046 0.934927 Pb\n0.994489 0.099954 0.565073 Pb\n0.505511 0.099954 0.065073 Pb\n0.005511 0.900046 0.434927 Pb\n0.247491 0.745829 0.092861 Pb\n0.747491 0.254171 0.407139 Pb\n0.752509 0.254171 0.907139 Pb\n0.252509 0.745829 0.592861 Pb\n0.732406 0.765097 0.566303 Pb\n0.232406 0.234903 0.933697 Pb\n0.267594 0.234903 0.433697 Pb\n0.767594 0.765097 0.066303 Pb\n0.278332 0.770824 0.845521 Pb\n0.778332 0.229176 0.654479 Pb\n0.721668 0.229176 0.154479 Pb\n0.221668 0.770824 0.345521 Pb\n0.509107 0.634385 0.993934 Pb\n0.009107 0.365615 0.506066 Pb\n0.490893 0.365615 0.006066 Pb\n0.990893 0.634385 0.493934 Pb\n0.500892 0.637146 0.457685 Pb\n0.000892 0.362854 0.042315 Pb\n0.499108 0.362854 0.542315 Pb\n0.999108 0.637146 0.957685 Pb\n0.496798 0.581154 0.735251 S\n0.996798 0.418846 0.764749 S\n0.503202 0.418846 0.264749 S\n0.003202 0.581154 0.235251 S\n0.717893 0.011903 0.414914 S\n0.217893 0.988097 0.085086 S\n0.282107 0.988097 0.585086 S\n0.782107 0.011903 0.914914 S\n0.597356 0.517420 0.722848 O\n0.097356 0.482580 0.777152 O\n0.402644 0.482580 0.277152 O\n0.902644 0.517420 0.222848 O\n0.524623 0.637912 0.807696 O\n0.024623 0.362088 0.692304 O\n0.475377 0.362088 0.192304 O\n0.975377 0.637912 0.307696 O\n0.394902 0.517713 0.764659 O\n0.894902 0.482287 0.735341 O\n0.605098 0.482287 0.235341 O\n0.105098 0.517713 0.264659 O\n0.471325 0.644935 0.646175 O\n0.971325 0.355065 0.853825 O\n0.528675 0.355065 0.353825 O\n0.028675 0.644935 0.146175 O\n0.827434 0.066593 0.411723 O\n0.327434 0.933407 0.088277 O\n0.172566 0.933407 0.588277 O\n0.672566 0.066593 0.911723 O\n0.621576 0.082360 0.397100 O\n0.121576 0.917640 0.102900 O\n0.378424 0.917640 0.602900 O\n0.878424 0.082360 0.897100 O\n0.718404 0.948815 0.344434 O\n0.218404 0.051185 0.155566 O\n0.281596 0.051185 0.655566 O\n0.781596 0.948815 0.844434 O\n0.701206 0.952394 0.509403 O\n0.201206 0.047606 0.990597 O\n0.298794 0.047606 0.490597 O\n0.798794 0.952394 0.009403 O\n0.860755 0.762358 0.454728 O\n0.360755 0.237642 0.045272 O\n0.139245 0.237642 0.545272 O\n0.639245 0.762358 0.954728 O\n0.604758 0.770950 0.436503 O\n0.104758 0.229050 0.063497 O\n0.395242 0.229050 0.563497 O\n0.895242 0.770950 0.936503 O\n0.356408 0.761545 0.462471 O\n0.856408 0.238455 0.037529 O\n0.643592 0.238455 0.537529 O\n0.143592 0.761545 0.962471 O\n0.391354 0.758785 0.981022 O\n0.891354 0.241215 0.518978 O\n0.608646 0.241215 0.018978 O\n0.108646 0.758785 0.481022 O\n0.435224 0.671221 0.294965 O\n0.935224 0.328779 0.205035 O\n0.564776 0.328779 0.705035 O\n0.064776 0.671221 0.794965 O\n0.570757 0.669384 0.148753 O\n0.070757 0.330616 0.351247 O\n0.429243 0.330616 0.851247 O\n0.929243 0.669384 0.648753 O\n0.577150 0.852715 0.120566 O\n0.077150 0.147285 0.379434 O\n0.422850 0.147285 0.879434 O\n0.922850 0.852715 0.620566 O\n0.441041 0.857403 0.264077 O\n0.941041 0.142597 0.235923 O\n0.558959 0.142597 0.735923 O\n0.058959 0.857403 0.764077 O\n0.312789 0.574285 0.096516 O\n0.812789 0.425715 0.403484 O\n0.687211 0.425715 0.903484 O\n0.187211 0.574285 0.596516 O\n0.199590 0.411773 0.945694 O\n0.699590 0.588227 0.554306 O\n0.800410 0.588227 0.054306 O\n0.300410 0.411773 0.445694 O\n0.302138 0.582515 0.919782 O\n0.802138 0.417485 0.580218 O\n0.697862 0.417485 0.080218 O\n0.197862 0.582515 0.419782 O\n0.196292 0.410832 0.122337 O\n0.696292 0.589168 0.377663 O\n0.803708 0.589168 0.877663 O\n0.303708 0.410832 0.622337 O\n0.685862 0.066286 0.142064 O\n0.185862 0.933714 0.357936 O\n0.314138 0.933714 0.857936 O\n0.814138 0.066286 0.642064 O\n0.969335 0.851561 0.295600 O\n0.469335 0.148439 0.204400 O\n0.030665 0.148439 0.704400 O\n0.530665 0.851561 0.795600 O\n",
"nsites": 176,
"nelements": 5,
"elements": [
"Cu",
"H",
"Pb",
"S",
"O"
],
"chemical_system": "Cu-H-O-Pb-S",
"density": 6.058396473154781,
"density_atomic": 0.07260967422815377,
"volume": 2423.919427691875,
"volume_molar": 8.293854536624496,
"formula_full": "Cu8 H40 Pb32 S8 O88",
"formula_reduced": "CuH5Pb4SO11",
"formula_anonymous": "ABC4D5E11",
"energy": -1010.2328695,
"energy_per_atom": -5.739959485795454,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -949.7768695,
"band_gap": 0.3153000000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0228001,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:45.084000Z",
"spacegroup": 14
},
{
"id": "mp-1094927",
"created_at": "2022-09-04T14:42:18.098382Z",
"structure_string": "Mg4 Cd2\n1.0\n1.601796 -8.219487 0.000000\n1.601796 8.219487 0.000000\n0.000000 0.000000 5.048288\nMg Cd\n4 2\ndirect\n0.000749 0.999251 0.000000 Mg\n0.332952 0.667048 0.000000 Mg\n0.666322 0.333678 0.000000 Mg\n0.444835 0.555165 0.500000 Mg\n0.109695 0.890305 0.500000 Cd\n0.778781 0.221219 0.500000 Cd\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Mg",
"Cd"
],
"chemical_system": "Cd-Mg",
"density": 4.022866088132288,
"density_atomic": 0.04513622294558215,
"volume": 132.93092794303624,
"volume_molar": 13.342145990506356,
"formula_full": "Mg4 Cd2",
"formula_reduced": "Mg2Cd",
"formula_anonymous": "AB2",
"energy": -8.72143409,
"energy_per_atom": -1.4535723483333334,
"energy_above_hull": null,
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"energy_uncorrected": -8.72143409,
"band_gap": 0.0,
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"total_magnetization": 4.76e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:46.533000Z",
"spacegroup": 38
},
{
"id": "mp-1075184",
"created_at": "2022-09-04T14:42:18.123612Z",
"structure_string": "Mg6 Si8\n1.0\n4.328101 0.000000 0.000000\n-1.977584 7.643389 0.000000\n-1.641278 -0.838345 7.712332\nMg Si\n6 8\ndirect\n0.750435 0.990613 0.448824 Mg\n0.130719 0.683222 0.491146 Mg\n0.216337 0.616937 0.915329 Mg\n0.057422 0.214578 0.904217 Mg\n0.294084 0.330998 0.324003 Mg\n0.056486 0.887331 0.145475 Mg\n0.565737 0.468538 0.737794 Si\n0.423848 0.971170 0.855517 Si\n0.547533 0.666283 0.250865 Si\n0.693603 0.452403 0.060984 Si\n0.797288 0.809895 0.757868 Si\n0.940150 0.351586 0.596367 Si\n0.386916 0.152671 0.620292 Si\n0.639463 0.150194 0.137967 Si\n",
"nsites": 14,
"nelements": 2,
"elements": [
"Mg",
"Si"
],
"chemical_system": "Mg-Si",
"density": 2.4114854918982886,
"density_atomic": 0.05487303343220258,
"volume": 255.13442804829546,
"volume_molar": 10.974681703063768,
"formula_full": "Mg6 Si8",
"formula_reduced": "Mg3Si4",
"formula_anonymous": "A3B4",
"energy": -50.97958625,
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"updated_at": "2021-11-28T01:35:45.653000Z",
"spacegroup": 1
},
{
"id": "mp-973269",
"created_at": "2022-09-04T14:42:18.124984Z",
"structure_string": "Sb1 Te1 O3\n1.0\n4.173120 0.000000 0.000000\n0.000000 4.173120 0.000000\n0.000000 0.000000 4.173120\nSb Te O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Sb\n0.500000 0.500000 0.500000 Te\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.000000 0.000000 O\n",
"nsites": 5,
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"elements": [
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"Te",
"O"
],
"chemical_system": "O-Sb-Te",
"density": 6.794326249409314,
"density_atomic": 0.06879983309262296,
"volume": 72.67459491171533,
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"formula_full": "Sb1 Te1 O3",
"formula_reduced": "SbTeO3",
"formula_anonymous": "ABC3",
"energy": -26.38528448,
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"updated_at": "2021-11-28T01:35:45.834000Z",
"spacegroup": 221
},
{
"id": "mp-1014365",
"created_at": "2022-09-04T14:42:18.128314Z",
"structure_string": "Cr12 N16\n1.0\n2.822466 0.000000 0.000000\n0.000000 9.350386 0.000000\n0.000000 0.000000 9.628318\nCr N\n12 16\ndirect\n0.250000 0.919203 0.119608 Cr\n0.250000 0.419203 0.380392 Cr\n0.750000 0.080797 0.880392 Cr\n0.750000 0.580797 0.619608 Cr\n0.250000 0.901481 0.599593 Cr\n0.250000 0.401481 0.900407 Cr\n0.750000 0.098519 0.400407 Cr\n0.750000 0.598519 0.099593 Cr\n0.250000 0.797031 0.859562 Cr\n0.250000 0.297031 0.640438 Cr\n0.750000 0.202969 0.140438 Cr\n0.750000 0.702969 0.359562 Cr\n0.250000 0.736905 0.206608 N\n0.250000 0.236905 0.293392 N\n0.750000 0.263095 0.793392 N\n0.750000 0.763095 0.706608 N\n0.250000 0.630373 0.479709 N\n0.250000 0.130373 0.020291 N\n0.750000 0.369627 0.520291 N\n0.750000 0.869627 0.979709 N\n0.250000 0.493198 0.726889 N\n0.250000 0.993198 0.773111 N\n0.750000 0.506802 0.273111 N\n0.750000 0.006802 0.226889 N\n0.250000 0.105840 0.534358 N\n0.250000 0.605840 0.965642 N\n0.750000 0.894160 0.465642 N\n0.750000 0.394160 0.034358 N\n",
"nsites": 28,
"nelements": 2,
"elements": [
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],
"chemical_system": "Cr-N",
"density": 5.542008628757784,
"density_atomic": 0.11019181769097244,
"volume": 254.10235157863198,
"volume_molar": 5.46514331661975,
"formula_full": "Cr12 N16",
"formula_reduced": "Cr3N4",
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"energy": -260.37443167,
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"updated_at": "2021-11-28T01:35:31.797000Z",
"spacegroup": 62
},
{
"id": "mp-976418",
"created_at": "2022-09-04T14:42:18.131697Z",
"structure_string": "Nd3 Ho1\n1.0\n-2.588391 2.588391 5.151812\n2.588391 -2.588391 5.151812\n2.588391 2.588391 -5.151812\nNd Ho\n3 1\ndirect\n0.750000 0.250000 0.500000 Nd\n0.250000 0.750000 0.500000 Nd\n0.500000 0.500000 0.000000 Nd\n0.000000 0.000000 0.000000 Ho\n",
"nsites": 4,
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"elements": [
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],
"chemical_system": "Ho-Nd",
"density": 7.188211616439546,
"density_atomic": 0.028972117073454946,
"volume": 138.06378007718706,
"volume_molar": 20.785987937062608,
"formula_full": "Nd3 Ho1",
"formula_reduced": "Nd3Ho",
"formula_anonymous": "AB3",
"energy": -18.81753547,
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"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:43.512000Z",
"spacegroup": 139
},
{
"id": "mp-1105558",
"created_at": "2022-09-04T14:42:18.208657Z",
"structure_string": "Ca10 Cd2 Cu4\n1.0\n-3.954593 3.954593 7.347853\n3.954593 -3.954593 7.347853\n3.954593 3.954593 -7.347853\nCa Cd Cu\n10 2 4\ndirect\n0.528488 0.028488 0.836604 Ca\n0.191884 0.691884 0.163396 Ca\n0.028488 0.191884 0.500000 Ca\n0.691884 0.528488 0.500000 Ca\n0.471512 0.971512 0.163396 Ca\n0.808116 0.308116 0.836604 Ca\n0.971512 0.808116 0.500000 Ca\n0.308116 0.471512 0.500000 Ca\n0.500000 0.500000 0.000000 Ca\n0.000000 0.000000 0.000000 Ca\n0.250000 0.250000 0.000000 Cd\n0.750000 0.750000 0.000000 Cd\n0.614159 0.885841 0.500000 Cu\n0.385841 0.114159 0.500000 Cu\n0.114159 0.614159 0.728318 Cu\n0.885841 0.385841 0.271682 Cu\n",
"nsites": 16,
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"elements": [
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"Cu"
],
"chemical_system": "Ca-Cd-Cu",
"density": 3.1783528325004182,
"density_atomic": 0.03480935254505394,
"volume": 459.6465843279076,
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"formula_full": "Ca10 Cd2 Cu4",
"formula_reduced": "Ca5CdCu2",
"formula_anonymous": "AB2C5",
"energy": -41.25054097,
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"updated_at": "2021-11-28T01:35:42.645000Z",
"spacegroup": 140
},
{
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