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{
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{
"id": "mp-2503",
"created_at": "2022-09-04T14:39:10.773974Z",
"structure_string": "Pd14 Se8\n1.0\n5.435028 0.000000 0.000000\n0.000000 7.024266 0.000000\n0.000000 0.000000 10.321027\nPd Se\n14 8\ndirect\n0.349165 0.188875 0.583814 Pd\n0.349165 0.811125 0.416186 Pd\n0.650835 0.311125 0.083814 Pd\n0.650835 0.688875 0.916186 Pd\n0.003555 0.084185 0.774450 Pd\n0.003555 0.915815 0.225550 Pd\n0.996445 0.415815 0.274450 Pd\n0.996445 0.584185 0.725550 Pd\n0.338102 0.371961 0.868769 Pd\n0.338102 0.628039 0.131231 Pd\n0.661898 0.128039 0.368769 Pd\n0.661898 0.871961 0.631231 Pd\n0.675939 0.500000 0.500000 Pd\n0.324061 0.000000 0.000000 Pd\n0.682685 0.324137 0.720672 Se\n0.682685 0.675863 0.279328 Se\n0.317315 0.175863 0.220672 Se\n0.317315 0.824137 0.779328 Se\n0.170313 0.500000 0.500000 Se\n0.829687 0.000000 0.000000 Se\n0.999235 0.000000 0.500000 Se\n0.000765 0.500000 0.000000 Se\n",
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"elements": [
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"formula_full": "Pd14 Se8",
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"spacegroup": 18
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{
"id": "mp-1039350",
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"structure_string": "Ca2 Mg2\n1.0\n1.781854 6.211893 0.000000\n-1.781854 6.211893 0.000000\n0.000000 1.905377 5.682789\nCa Mg\n2 2\ndirect\n0.896386 0.896386 0.817664 Ca\n0.103614 0.103614 0.182336 Ca\n0.648261 0.648261 0.654557 Mg\n0.351739 0.351739 0.345443 Mg\n",
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"elements": [
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"formula_full": "Ca2 Mg2",
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"updated_at": "2021-11-28T01:35:03.984000Z",
"spacegroup": 12
},
{
"id": "mp-1201046",
"created_at": "2022-09-04T14:39:08.283969Z",
"structure_string": "Se6 N4 O24\n1.0\n0.000000 -6.569621 0.000000\n-7.364247 -3.284810 0.000000\n-2.324267 -3.284810 -11.094895\nSe N O\n6 4 24\ndirect\n0.812292 0.750000 0.250000 Se\n0.187708 0.250000 0.750000 Se\n0.986657 0.794253 0.465247 Se\n0.246156 0.705747 0.034753 Se\n0.013343 0.205747 0.534753 Se\n0.753844 0.294253 0.965247 Se\n0.202371 0.258069 0.097972 N\n0.558412 0.241931 0.402028 N\n0.797629 0.741931 0.902028 N\n0.441588 0.758069 0.597972 N\n0.799013 0.577892 0.211325 O\n0.588230 0.922108 0.288675 O\n0.200987 0.422108 0.788675 O\n0.411770 0.077892 0.711325 O\n0.975663 0.648923 0.367906 O\n0.992492 0.851077 0.132094 O\n0.024337 0.351077 0.632094 O\n0.007508 0.148923 0.867906 O\n0.249533 0.675333 0.485328 O\n0.410194 0.824667 0.014672 O\n0.750467 0.324667 0.514672 O\n0.589806 0.175333 0.985328 O\n0.934925 0.004909 0.379489 O\n0.319322 0.495091 0.120511 O\n0.065075 0.995091 0.620511 O\n0.680678 0.504909 0.879489 O\n0.788948 0.774248 0.584835 O\n0.148031 0.725752 0.915165 O\n0.211052 0.225752 0.415165 O\n0.851969 0.274248 0.084835 O\n0.223988 0.149243 0.181791 O\n0.555022 0.350757 0.318209 O\n0.776012 0.850757 0.818209 O\n0.444978 0.649243 0.681791 O\n",
"nsites": 34,
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"elements": [
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"N",
"O"
],
"chemical_system": "N-O-Se",
"density": 2.826801250866235,
"density_atomic": 0.06334131248994582,
"volume": 536.7744788268609,
"volume_molar": 9.507445493738224,
"formula_full": "Se6 N4 O24",
"formula_reduced": "Se3(NO6)2",
"formula_anonymous": "A2B3C12",
"energy": -198.80146676,
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"updated_at": "2021-11-28T01:34:38.568000Z",
"spacegroup": 15
},
{
"id": "mp-1105528",
"created_at": "2022-09-04T14:39:06.877871Z",
"structure_string": "Pr5 As2 Cl1 O10\n1.0\n2.891480 6.317689 0.000000\n-2.891480 6.317689 0.000000\n0.000000 4.116406 8.246483\nPr As Cl O\n5 2 1 10\ndirect\n0.000000 0.000000 0.000000 Pr\n0.252237 0.252237 0.129253 Pr\n0.747763 0.747763 0.870747 Pr\n0.499763 0.499763 0.708034 Pr\n0.500237 0.500237 0.291966 Pr\n0.215353 0.215353 0.609422 As\n0.784647 0.784647 0.390578 As\n0.000000 0.000000 0.500000 Cl\n0.866732 0.374181 0.083799 O\n0.374181 0.866732 0.083799 O\n0.133268 0.625819 0.916201 O\n0.625819 0.133268 0.916201 O\n0.359003 0.359003 0.603296 O\n0.640997 0.640997 0.396704 O\n0.092925 0.623832 0.246473 O\n0.623832 0.092925 0.246473 O\n0.907075 0.376168 0.753527 O\n0.376168 0.907075 0.753527 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
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"As",
"Cl",
"O"
],
"chemical_system": "As-Cl-O-Pr",
"density": 5.78615729677251,
"density_atomic": 0.05974413884751584,
"volume": 301.2847845366247,
"volume_molar": 10.079885451810142,
"formula_full": "Pr5 As2 Cl1 O10",
"formula_reduced": "Pr5As2ClO10",
"formula_anonymous": "AB2C5D10",
"energy": -142.29773317,
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"updated_at": "2021-11-28T01:34:26.909000Z",
"spacegroup": 12
},
{
"id": "mp-684983",
"created_at": "2022-09-04T14:39:08.288687Z",
"structure_string": "Ba3 La1 In1 W2 O12\n1.0\n9.470384 -2.906970 0.000000\n9.470384 2.906970 0.000000\n8.578078 0.000000 4.955322\nBa La In W O\n3 1 1 2 12\ndirect\n0.710519 0.710519 0.710519 Ba\n0.288375 0.288375 0.288375 Ba\n0.131579 0.131579 0.131579 Ba\n0.858710 0.858710 0.858710 La\n0.999663 0.999663 0.999663 In\n0.577188 0.577188 0.577188 W\n0.423488 0.423488 0.423488 W\n0.781520 0.781520 0.300455 O\n0.300455 0.781520 0.781520 O\n0.781520 0.300455 0.781520 O\n0.381187 0.866540 0.381187 O\n0.381187 0.381187 0.866540 O\n0.866540 0.381187 0.381187 O\n0.622730 0.622730 0.132652 O\n0.132652 0.622730 0.622730 O\n0.622730 0.132652 0.622730 O\n0.221535 0.696889 0.221535 O\n0.221535 0.221535 0.696889 O\n0.696889 0.221535 0.221535 O\n",
"nsites": 19,
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"elements": [
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],
"chemical_system": "Ba-In-La-O-W",
"density": 7.457768579664664,
"density_atomic": 0.06963756647759281,
"volume": 272.8412401675984,
"volume_molar": 8.64783343906444,
"formula_full": "Ba3 La1 In1 W2 O12",
"formula_reduced": "Ba3LaIn(WO6)2",
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"energy": -151.76745203000002,
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"updated_at": "2021-11-28T01:34:41.733000Z",
"spacegroup": 160
},
{
"id": "mp-1216783",
"created_at": "2022-09-04T14:39:06.896548Z",
"structure_string": "U4 Fe6 Si2\n1.0\n-2.561925 -4.468701 0.000000\n-5.123850 0.000000 0.000000\n0.000000 0.000000 -7.447170\nU Fe Si\n4 6 2\ndirect\n0.334798 0.332601 0.565968 U\n0.665202 0.667399 0.434032 U\n0.665202 0.667399 0.065968 U\n0.334798 0.332601 0.934032 U\n0.833144 0.334414 0.750000 Fe\n0.333617 0.833191 0.750000 Fe\n0.833144 0.832441 0.750000 Fe\n0.166856 0.665586 0.250000 Fe\n0.666383 0.166809 0.250000 Fe\n0.166856 0.167559 0.250000 Fe\n0.000000 0.000000 0.500000 Si\n0.000000 0.000000 0.000000 Si\n",
"nsites": 12,
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"elements": [
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"Fe",
"Si"
],
"chemical_system": "Fe-Si-U",
"density": 13.081918873642419,
"density_atomic": 0.07037400602288345,
"volume": 170.51750608169118,
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"formula_full": "U4 Fe6 Si2",
"formula_reduced": "U2Fe3Si",
"formula_anonymous": "AB2C3",
"energy": -111.2847823,
"energy_per_atom": -9.273731858333333,
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"spacegroup": 194
},
{
"id": "mp-672993",
"created_at": "2022-09-04T14:39:08.294184Z",
"structure_string": "Li2 Bi4 P10 O36\n1.0\n6.834096 0.000000 0.000000\n-0.427899 9.780526 0.000000\n-0.537523 -1.144305 11.026493\nLi Bi P O\n2 4 10 36\ndirect\n0.868049 0.784883 0.302884 Li\n0.131951 0.215117 0.697116 Li\n0.235750 0.356879 0.398606 Bi\n0.331901 0.766501 0.948081 Bi\n0.668099 0.233499 0.051919 Bi\n0.764250 0.643121 0.601394 Bi\n0.777857 0.993192 0.593489 P\n0.727806 0.417326 0.346727 P\n0.222143 0.006808 0.406511 P\n0.169369 0.272067 0.095716 P\n0.482955 0.045635 0.791600 P\n0.517045 0.954365 0.208400 P\n0.830631 0.727933 0.904284 P\n0.157801 0.573388 0.173659 P\n0.842199 0.426612 0.826341 P\n0.272194 0.582674 0.653273 P\n0.359201 0.929661 0.102223 O\n0.016208 0.340872 0.816062 O\n0.983792 0.659128 0.183938 O\n0.214584 0.430627 0.597897 O\n0.560859 0.360736 0.421828 O\n0.989675 0.180346 0.047564 O\n0.271012 0.915314 0.505319 O\n0.221176 0.157383 0.472630 O\n0.665583 0.415784 0.210971 O\n0.383714 0.168390 0.755542 O\n0.595500 0.978693 0.678195 O\n0.785416 0.569373 0.402103 O\n0.907265 0.327921 0.363474 O\n0.338601 0.261054 0.009892 O\n0.661399 0.738946 0.990108 O\n0.404500 0.021307 0.321805 O\n0.040558 0.955801 0.329929 O\n0.439141 0.639264 0.578172 O\n0.682506 0.380663 0.910063 O\n0.745063 0.758157 0.779074 O\n0.616286 0.831610 0.244458 O\n0.919643 0.578527 0.889878 O\n0.778824 0.842617 0.527370 O\n0.254937 0.241843 0.220926 O\n0.259837 0.548151 0.297769 O\n0.640799 0.070339 0.897777 O\n0.959442 0.044199 0.670071 O\n0.334417 0.584216 0.789029 O\n0.317494 0.619337 0.089937 O\n0.080357 0.421473 0.110122 O\n0.668599 0.068666 0.180605 O\n0.010325 0.819654 0.952436 O\n0.740163 0.451849 0.702231 O\n0.331401 0.931334 0.819395 O\n0.092735 0.672079 0.636526 O\n0.728988 0.084686 0.494681 O\n",
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"elements": [
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],
"chemical_system": "Bi-Li-O-P",
"density": 3.9101906421959742,
"density_atomic": 0.070554164037718,
"volume": 737.0224097928648,
"volume_molar": 8.535485952013525,
"formula_full": "Li2 Bi4 P10 O36",
"formula_reduced": "LiBi2P5O18",
"formula_anonymous": "AB2C5D18",
"energy": -366.60300173,
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"updated_at": "2021-11-28T01:34:29.201000Z",
"spacegroup": 2
},
{
"id": "mp-1192566",
"created_at": "2022-09-04T14:39:06.945951Z",
"structure_string": "V2 Pb4 Se4 Cl2 O16\n1.0\n0.000000 -5.385967 0.000000\n-7.911469 0.000000 3.193180\n0.043841 0.000000 -10.988193\nV Pb Se Cl O\n2 4 4 2 16\ndirect\n0.965653 0.348762 0.943424 V\n0.465653 0.651238 0.056576 V\n0.435593 0.178418 0.187026 Pb\n0.935593 0.821582 0.812974 Pb\n0.980137 0.295827 0.501365 Pb\n0.480137 0.704173 0.498635 Pb\n0.474694 0.126594 0.808554 Se\n0.974694 0.873406 0.191446 Se\n0.986144 0.491908 0.274385 Se\n0.486144 0.508092 0.725615 Se\n0.495668 0.124251 0.446608 Cl\n0.995668 0.875749 0.553392 Cl\n0.702636 0.177907 0.936378 O\n0.202636 0.822093 0.063622 O\n0.206146 0.132112 0.898095 O\n0.706146 0.867888 0.101905 O\n0.523567 0.912623 0.741857 O\n0.023567 0.087377 0.258143 O\n0.206850 0.441952 0.372327 O\n0.706850 0.558048 0.627673 O\n0.724977 0.423001 0.331476 O\n0.224977 0.576999 0.668524 O\n0.058337 0.326988 0.127923 O\n0.558337 0.673012 0.872077 O\n0.776251 0.524338 0.031929 O\n0.276251 0.475662 0.968071 O\n0.926858 0.327162 0.787649 O\n0.426858 0.672838 0.212351 O\n",
"nsites": 28,
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"elements": [
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"Cl",
"O"
],
"chemical_system": "Cl-O-Pb-Se-V",
"density": 5.589158561136424,
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"volume": 467.46292009205325,
"volume_molar": 10.054026803124916,
"formula_full": "V2 Pb4 Se4 Cl2 O16",
"formula_reduced": "VPb2Se2ClO8",
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"energy": -176.46173477,
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{
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