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{
"id": "mp-1048411",
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"structure_string": "Mg4 Nb4 Bi2 O16\n1.0\n3.023672 10.270384 0.000000\n-3.023672 10.270384 0.000000\n0.000000 0.213864 5.369205\nMg Nb Bi O\n4 4 2 16\ndirect\n0.878087 0.576338 0.763391 Mg\n0.423662 0.121913 0.736609 Mg\n0.121913 0.423662 0.236609 Mg\n0.576338 0.878087 0.263391 Mg\n0.044217 0.705046 0.730551 Nb\n0.294954 0.955783 0.769449 Nb\n0.955783 0.294954 0.269449 Nb\n0.705046 0.044217 0.230551 Nb\n0.698841 0.301159 0.750000 Bi\n0.301159 0.698841 0.250000 Bi\n0.011649 0.834516 0.035086 O\n0.165484 0.988351 0.464914 O\n0.988351 0.165484 0.964914 O\n0.834516 0.011649 0.535086 O\n0.327351 0.547291 0.614764 O\n0.452709 0.672649 0.885236 O\n0.672649 0.452709 0.385236 O\n0.547291 0.327351 0.114764 O\n0.923241 0.703170 0.440569 O\n0.296830 0.076759 0.059431 O\n0.448065 0.157184 0.371657 O\n0.842816 0.551935 0.128343 O\n0.551935 0.842816 0.628343 O\n0.157184 0.448065 0.871657 O\n0.703170 0.923241 0.940569 O\n0.076759 0.296830 0.559431 O\n",
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{
"id": "mp-1209048",
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"structure_string": "Sc4 B8 Ru10\n1.0\n0.000000 -3.010062 0.000000\n-8.531674 0.000000 -0.003122\n-0.005451 0.000000 -10.100061\nSc B Ru\n4 8 10\ndirect\n0.500000 0.843261 0.180947 Sc\n0.500000 0.156739 0.819053 Sc\n0.500000 0.657459 0.680455 Sc\n0.500000 0.342541 0.319545 Sc\n0.500000 0.965196 0.589574 B\n0.500000 0.034804 0.410426 B\n0.500000 0.851682 0.899525 B\n0.500000 0.148318 0.100475 B\n0.500000 0.647598 0.398561 B\n0.500000 0.352402 0.601439 B\n0.500000 0.466441 0.910154 B\n0.500000 0.533559 0.089846 B\n0.000000 0.659333 0.953041 Ru\n0.000000 0.340667 0.046959 Ru\n0.000000 0.840110 0.451968 Ru\n0.000000 0.159890 0.548032 Ru\n0.000000 0.000000 0.000000 Ru\n0.000000 0.404158 0.761900 Ru\n0.000000 0.595842 0.238100 Ru\n0.000000 0.500000 0.500000 Ru\n0.000000 0.903543 0.738830 Ru\n0.000000 0.096457 0.261170 Ru\n",
"nsites": 22,
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"elements": [
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"chemical_system": "B-Ru-Sc",
"density": 8.175425240830664,
"density_atomic": 0.08481820480492368,
"volume": 259.37827911588744,
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"formula_full": "Sc4 B8 Ru10",
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"formula_anonymous": "A2B4C5",
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"updated_at": "2021-11-28T01:34:35.498000Z",
"spacegroup": 55
},
{
"id": "mp-556365",
"created_at": "2022-09-04T14:39:27.057914Z",
"structure_string": "K2 Cr2 F6\n1.0\n4.380211 4.088414 0.000000\n-4.380211 4.088414 0.000000\n0.000000 4.069978 4.346461\nK Cr F\n2 2 6\ndirect\n0.748662 0.251338 0.000000 K\n0.251338 0.748662 0.000000 K\n0.500000 0.500000 0.500000 Cr\n0.000000 0.000000 0.500000 Cr\n0.730191 0.269809 0.500000 F\n0.719371 0.719371 0.561869 F\n0.280629 0.280629 0.438131 F\n0.800002 0.800002 0.960391 F\n0.269809 0.730191 0.500000 F\n0.199998 0.199998 0.039609 F\n",
"nsites": 10,
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"elements": [
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"Cr",
"F"
],
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"density": 3.1592791424115414,
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"volume": 155.67385534070624,
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"formula_full": "K2 Cr2 F6",
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"formula_anonymous": "ABC3",
"energy": -62.33367434,
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"spacegroup": 12
},
{
"id": "mp-570339",
"created_at": "2022-09-04T14:39:27.054751Z",
"structure_string": "Tl8 Cd2 I12\n1.0\n9.404738 0.000000 0.000000\n0.000000 9.404738 0.000000\n0.000000 0.000000 9.964614\nTl Cd I\n8 2 12\ndirect\n0.152178 0.347822 0.250000 Tl\n0.847822 0.652178 0.750000 Tl\n0.152178 0.347822 0.750000 Tl\n0.347822 0.847822 0.250000 Tl\n0.347822 0.847822 0.750000 Tl\n0.847822 0.652178 0.250000 Tl\n0.652178 0.152178 0.250000 Tl\n0.652178 0.152178 0.750000 Tl\n0.000000 0.000000 0.000000 Cd\n0.500000 0.500000 0.500000 Cd\n0.807102 0.363671 0.500000 I\n0.000000 0.000000 0.289535 I\n0.000000 0.000000 0.710465 I\n0.136329 0.692898 0.000000 I\n0.692898 0.863671 0.000000 I\n0.192898 0.636329 0.500000 I\n0.363671 0.192898 0.500000 I\n0.636329 0.807102 0.500000 I\n0.500000 0.500000 0.210465 I\n0.307102 0.136329 0.000000 I\n0.863671 0.307102 0.000000 I\n0.500000 0.500000 0.789535 I\n",
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"elements": [
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"volume": 881.3611087453538,
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"formula_full": "Tl8 Cd2 I12",
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"updated_at": "2021-11-28T01:34:39.546000Z",
"spacegroup": 128
},
{
"id": "mp-569436",
"created_at": "2022-09-04T14:39:27.051967Z",
"structure_string": "Mo2 Cl10\n1.0\n6.467158 -0.032586 -0.120061\n-3.144136 5.772344 -2.264689\n-0.045284 -0.153538 9.495664\nMo Cl\n2 10\ndirect\n0.105282 0.714923 0.714265 Mo\n0.894718 0.285077 0.285735 Mo\n0.233902 0.683093 0.461509 Cl\n0.113359 0.136256 0.354251 Cl\n0.766098 0.316907 0.538491 Cl\n0.430739 0.069488 0.835057 Cl\n0.886641 0.863744 0.645749 Cl\n0.569261 0.930512 0.164943 Cl\n0.054858 0.306772 0.077456 Cl\n0.292808 0.512398 0.737955 Cl\n0.707192 0.487602 0.262045 Cl\n0.945142 0.693228 0.922544 Cl\n",
"nsites": 12,
"nelements": 2,
"elements": [
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],
"chemical_system": "Cl-Mo",
"density": 2.583784969328902,
"density_atomic": 0.03417195904375419,
"volume": 351.1651171252738,
"volume_molar": 17.623048044419043,
"formula_full": "Mo2 Cl10",
"formula_reduced": "MoCl5",
"formula_anonymous": "AB5",
"energy": -55.79905418,
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"spacegroup": 2
},
{
"id": "mp-1186956",
"created_at": "2022-09-04T14:39:27.048036Z",
"structure_string": "Sc2 Pt1 Rh1\n1.0\n0.000000 3.271447 3.271447\n3.271447 0.000000 3.271447\n3.271447 3.271447 0.000000\nSc Pt Rh\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Sc\n0.750000 0.750000 0.750000 Sc\n0.500000 0.500000 0.500000 Pt\n0.000000 0.000000 0.000000 Rh\n",
"nsites": 4,
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"elements": [
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],
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"density": 9.198578043944396,
"density_atomic": 0.05712291076544197,
"volume": 70.02444284439207,
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"formula_full": "Sc2 Pt1 Rh1",
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"formula_anonymous": "ABC2",
"energy": -30.55962107,
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"updated_at": "2021-11-28T01:34:32.070000Z",
"spacegroup": 225
},
{
"id": "mp-1223947",
"created_at": "2022-09-04T14:39:27.047882Z",
"structure_string": "K5 Yb1 Mo4 O16\n1.0\n-3.069074 -5.315792 0.000000\n6.227479 -3.595437 6.939095\n-3.117959 1.800154 6.943309\nK Yb Mo O\n5 1 4 16\ndirect\n0.500000 0.310278 0.127805 K\n0.000000 0.813996 0.621881 K\n0.500000 0.689722 0.872195 K\n0.000000 0.186004 0.378119 K\n0.000000 0.000000 0.000000 K\n0.500000 0.500000 0.500000 Yb\n0.000000 0.598170 0.218004 Mo\n0.500000 0.110437 0.695750 Mo\n0.000000 0.401830 0.781996 Mo\n0.500000 0.889563 0.304250 Mo\n0.500000 0.173071 0.887328 O\n0.000000 0.705466 0.361582 O\n0.500000 0.826929 0.112672 O\n0.000000 0.294534 0.638418 O\n0.247688 0.493938 0.265282 O\n0.736196 0.002666 0.701753 O\n0.752312 0.493938 0.265282 O\n0.263804 0.002666 0.701753 O\n0.000000 0.707458 0.991137 O\n0.500000 0.260024 0.498393 O\n0.752312 0.506062 0.734718 O\n0.263804 0.997334 0.298247 O\n0.247688 0.506062 0.734718 O\n0.736196 0.997334 0.298247 O\n0.000000 0.292542 0.008863 O\n0.500000 0.739976 0.501607 O\n",
"nsites": 26,
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],
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"formula_full": "K5 Yb1 Mo4 O16",
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"spacegroup": 10
},
{
"id": "mp-603609",
"created_at": "2022-09-04T14:39:27.047224Z",
"structure_string": "Al2 H40 Ru2 Cl12 O20\n1.0\n11.564781 0.000000 0.000000\n0.000000 7.102691 0.000000\n0.000000 6.676773 10.468251\nAl H Ru Cl O\n2 40 2 12 20\ndirect\n0.500000 0.000000 0.500000 Al\n0.000000 0.000000 0.000000 Al\n0.863782 0.243817 0.812753 H\n0.328587 0.961431 0.885496 H\n0.157216 0.301373 0.207910 H\n0.801653 0.825752 0.102209 H\n0.842784 0.698627 0.792090 H\n0.549974 0.773909 0.396920 H\n0.905311 0.650338 0.185822 H\n0.657216 0.698627 0.292090 H\n0.950026 0.773909 0.896920 H\n0.611635 0.879084 0.079701 H\n0.450026 0.226091 0.603080 H\n0.405311 0.349662 0.314178 H\n0.037411 0.980398 0.801354 H\n0.285792 0.409291 0.570703 H\n0.388365 0.120916 0.920299 H\n0.870733 0.347514 0.902301 H\n0.462589 0.980398 0.301354 H\n0.301653 0.174248 0.397791 H\n0.962589 0.019602 0.198646 H\n0.714208 0.590709 0.429297 H\n0.136218 0.756183 0.187247 H\n0.636218 0.243817 0.312753 H\n0.342784 0.301373 0.707910 H\n0.828587 0.038569 0.614504 H\n0.171413 0.961431 0.385496 H\n0.214208 0.409291 0.070703 H\n0.049974 0.226091 0.103080 H\n0.785792 0.590709 0.929297 H\n0.370733 0.652486 0.597699 H\n0.094689 0.349662 0.814178 H\n0.629267 0.347514 0.402301 H\n0.537411 0.019602 0.698646 H\n0.671413 0.038569 0.114504 H\n0.111635 0.120916 0.420299 H\n0.129267 0.652486 0.097699 H\n0.888365 0.879084 0.579701 H\n0.198347 0.174248 0.897791 H\n0.363782 0.756183 0.687247 H\n0.698347 0.825752 0.602209 H\n0.594689 0.650338 0.685822 H\n0.000000 0.500000 0.500000 Ru\n0.500000 0.500000 0.000000 Ru\n0.565616 0.379846 0.865200 Cl\n0.170696 0.661936 0.373620 Cl\n0.065616 0.620154 0.634800 Cl\n0.603743 0.840272 0.877444 Cl\n0.103743 0.159728 0.622556 Cl\n0.829304 0.338064 0.626380 Cl\n0.434384 0.620154 0.134800 Cl\n0.934384 0.379846 0.365200 Cl\n0.670696 0.338064 0.126380 Cl\n0.396257 0.159728 0.122556 Cl\n0.896257 0.840272 0.377444 Cl\n0.329304 0.661936 0.873620 Cl\n0.826336 0.885053 0.631985 O\n0.617860 0.208683 0.400161 O\n0.114988 0.216198 0.900580 O\n0.640810 0.598605 0.386229 O\n0.326336 0.114947 0.868015 O\n0.673664 0.885053 0.131985 O\n0.504154 0.108979 0.610063 O\n0.117860 0.791317 0.099839 O\n0.140810 0.401395 0.113771 O\n0.385012 0.216198 0.400580 O\n0.495846 0.891021 0.389937 O\n0.995846 0.108979 0.110063 O\n0.614988 0.783802 0.599420 O\n0.885012 0.783802 0.099420 O\n0.004154 0.891021 0.889937 O\n0.859190 0.598605 0.886229 O\n0.882140 0.208683 0.900161 O\n0.382140 0.791317 0.599839 O\n0.173664 0.114947 0.368015 O\n0.359190 0.401395 0.613771 O\n",
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"volume": 859.8732955174714,
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"formula_full": "Al2 H40 Ru2 Cl12 O20",
"formula_reduced": "AlH20Ru(Cl3O5)2",
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"energy": -386.2548312200001,
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},
{
"id": "mp-865759",
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"structure_string": "Yb1 Hf1 Rh2\n1.0\n0.000000 3.287882 3.287882\n3.287882 0.000000 3.287882\n3.287882 3.287882 0.000000\nYb Hf Rh\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Yb\n0.500000 0.500000 0.500000 Hf\n0.250000 0.250000 0.250000 Rh\n0.750000 0.750000 0.750000 Rh\n",
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},
{
"id": "mp-1221954",
"created_at": "2022-09-04T14:39:27.044366Z",
"structure_string": "Mg1 Ti2 Zn1 O6\n1.0\n4.913032 -2.556902 0.000000\n4.913032 2.556902 0.000000\n3.582337 0.000000 4.224038\nMg Ti Zn O\n1 2 1 6\ndirect\n0.356272 0.356272 0.356272 Mg\n0.144599 0.144599 0.144599 Ti\n0.854290 0.854290 0.854290 Ti\n0.639830 0.639830 0.639830 Zn\n0.953587 0.223909 0.563238 O\n0.223909 0.563238 0.953587 O\n0.563238 0.953587 0.223909 O\n0.052249 0.774659 0.437368 O\n0.774659 0.437368 0.052249 O\n0.437368 0.052249 0.774659 O\n",
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},
{
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"Tc"
],
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"formula_full": "Zr1 V1 Tc2",
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{
"id": "mp-1078906",
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"structure_string": "Co4 Te4 Pb8 O24\n1.0\n0.000649 -6.670605 -4.625173\n2.885968 -1.664797 9.245911\n-5.774140 -3.333371 4.622939\nCo Te Pb O\n4 4 8 24\ndirect\n0.499967 0.000052 0.499985 Co\n0.749997 0.499989 0.749994 Co\n0.000061 0.999978 0.000055 Co\n0.249994 0.499972 0.250045 Co\n0.249903 0.500036 0.750106 Te\n0.499795 0.999966 0.000196 Te\n0.750090 0.499977 0.249888 Te\n0.000214 0.000027 0.499816 Te\n0.126368 0.747562 0.874255 Pb\n0.376536 0.247714 0.123832 Pb\n0.626616 0.747254 0.373391 Pb\n0.875375 0.246935 0.623749 Pb\n0.373332 0.252833 0.626438 Pb\n0.623950 0.753247 0.875590 Pb\n0.873698 0.252180 0.126164 Pb\n0.124066 0.752054 0.377007 Pb\n0.025600 0.529733 0.711673 O\n0.276101 0.029870 0.962056 O\n0.525872 0.529488 0.212708 O\n0.775773 0.029813 0.461965 O\n0.392963 0.739171 0.660276 O\n0.643074 0.239182 0.910143 O\n0.892028 0.739356 0.159651 O\n0.142823 0.239381 0.410312 O\n0.208933 0.477272 0.000351 O\n0.458396 0.976499 0.251054 O\n0.708731 0.476742 0.500810 O\n0.958605 0.977244 0.750451 O\n0.474074 0.470226 0.788157 O\n0.723861 0.970338 0.037762 O\n0.974296 0.470333 0.287500 O\n0.224445 0.970267 0.538051 O\n0.107901 0.260758 0.840083 O\n0.357179 0.760659 0.089629 O\n0.607054 0.260746 0.339858 O\n0.856978 0.760820 0.589774 O\n0.291179 0.522987 0.499614 O\n0.541484 0.023204 0.749232 O\n0.791444 0.523375 0.999069 O\n0.041246 0.022765 0.249312 O\n",
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"formula_full": "Co4 Te4 Pb8 O24",
"formula_reduced": "CoTe(PbO3)2",
"formula_anonymous": "ABC2D6",
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}
]
}