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{
"id": "mp-1233609",
"created_at": "2022-09-04T14:46:52.292144Z",
"structure_string": "Ca1 La2 Co2 Sb2 Pb2 O12\n1.0\n5.971415 0.197902 0.166087\n0.212176 6.326478 0.196112\n0.219051 0.260127 8.914418\nCa La Co Sb Pb O\n1 2 2 2 2 12\ndirect\n0.815271 0.765203 0.127340 Ca\n0.530236 0.417047 0.745471 La\n0.044499 0.131075 0.325923 La\n0.999570 0.589954 0.518366 Co\n0.380428 0.942864 0.948288 Co\n0.027944 0.425374 0.934332 Sb\n0.528095 0.981321 0.513976 Sb\n0.355333 0.599918 0.253644 Pb\n0.976906 0.945514 0.745942 Pb\n0.687848 0.957514 0.313678 O\n0.124064 0.493626 0.719393 O\n0.394117 0.032471 0.722304 O\n0.995169 0.508522 0.307113 O\n0.250691 0.817841 0.462302 O\n0.582150 0.692789 0.937814 O\n0.791080 0.157625 0.565836 O\n0.308753 0.259417 0.974827 O\n0.352063 0.245768 0.446572 O\n0.816600 0.211889 0.899124 O\n0.697630 0.706217 0.588411 O\n0.162981 0.888882 0.124343 O\n",
"nsites": 21,
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"elements": [
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],
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"density": 6.356189605308783,
"density_atomic": 0.06252276307001352,
"volume": 335.8776702892037,
"volume_molar": 9.63191718391645,
"formula_full": "Ca1 La2 Co2 Sb2 Pb2 O12",
"formula_reduced": "CaLa2Co2Sb2(PbO6)2",
"formula_anonymous": "AB2C2D2E2F12",
"energy": -146.72802620000002,
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"spacegroup": 1
},
{
"id": "mp-1201408",
"created_at": "2022-09-04T14:46:56.439583Z",
"structure_string": "Cs4 Ga4 B4 P8 H4 O36\n1.0\n8.842982 0.000000 0.000000\n0.000000 9.493910 0.000000\n0.000000 2.446781 9.485678\nCs Ga B P H O\n4 4 4 8 4 36\ndirect\n0.613525 0.696134 0.445310 Cs\n0.113525 0.303866 0.054690 Cs\n0.386475 0.303866 0.554690 Cs\n0.886475 0.696134 0.945310 Cs\n0.156963 0.698986 0.571649 Ga\n0.656963 0.301014 0.928351 Ga\n0.843037 0.301014 0.428351 Ga\n0.343037 0.698986 0.071649 Ga\n0.465489 0.155201 0.196144 B\n0.965489 0.844799 0.303856 B\n0.534511 0.844799 0.803856 B\n0.034511 0.155201 0.696144 B\n0.072677 0.575163 0.299703 P\n0.572677 0.424837 0.200297 P\n0.927323 0.424837 0.700297 P\n0.427323 0.575163 0.799703 P\n0.271834 0.913907 0.284326 P\n0.771834 0.086093 0.215674 P\n0.728166 0.086093 0.715674 P\n0.228166 0.913907 0.784326 P\n0.939275 0.894364 0.499736 H\n0.439275 0.105636 0.000264 H\n0.060725 0.105636 0.500264 H\n0.560725 0.894364 0.999736 H\n0.100485 0.928623 0.239009 O\n0.600485 0.071377 0.260991 O\n0.899515 0.071377 0.760991 O\n0.399515 0.928623 0.739009 O\n0.165893 0.580772 0.430623 O\n0.665893 0.419228 0.069377 O\n0.834107 0.419228 0.569377 O\n0.334107 0.580772 0.930623 O\n0.950505 0.702338 0.271013 O\n0.450505 0.297662 0.228987 O\n0.049495 0.297662 0.728987 O\n0.549495 0.702338 0.771013 O\n0.326567 0.076390 0.249312 O\n0.826567 0.923610 0.250688 O\n0.673433 0.923610 0.750688 O\n0.173433 0.076390 0.749312 O\n0.287164 0.849291 0.442761 O\n0.787164 0.150709 0.057239 O\n0.712836 0.150709 0.557239 O\n0.212836 0.849291 0.942761 O\n0.170260 0.595742 0.166086 O\n0.670260 0.404258 0.333914 O\n0.829740 0.404258 0.833914 O\n0.329740 0.595742 0.666086 O\n0.989334 0.430751 0.311824 O\n0.489334 0.569249 0.188176 O\n0.010666 0.569249 0.688176 O\n0.510666 0.430751 0.811824 O\n0.366101 0.833481 0.196599 O\n0.866101 0.166519 0.303401 O\n0.633899 0.166519 0.803401 O\n0.133899 0.833481 0.696599 O\n0.970140 0.813817 0.461504 O\n0.470140 0.186183 0.038496 O\n0.029860 0.186183 0.538496 O\n0.529860 0.813817 0.961504 O\n",
"nsites": 60,
"nelements": 6,
"elements": [
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"Ga",
"B",
"P",
"H",
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],
"chemical_system": "B-Cs-Ga-H-O-P",
"density": 3.506297289407513,
"density_atomic": 0.07534232550487185,
"volume": 796.3651187820082,
"volume_molar": 7.993038069432287,
"formula_full": "Cs4 Ga4 B4 P8 H4 O36",
"formula_reduced": "CsGaBP2HO9",
"formula_anonymous": "ABCDE2F9",
"energy": -430.46595509,
"energy_per_atom": -7.174432584833334,
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"updated_at": "2021-11-28T01:37:47.753000Z",
"spacegroup": 14
},
{
"id": "mp-1235003",
"created_at": "2022-09-04T14:46:59.607535Z",
"structure_string": "Ba6 Mg1 Sc2 C2 O6 F14\n1.0\n6.406670 0.210215 -0.245564\n0.365036 9.021549 -1.300173\n-0.365036 0.106387 9.114137\nBa Mg Sc C O F\n6 1 2 2 6 14\ndirect\n0.250249 0.837491 0.604054 Ba\n0.749751 0.604054 0.837491 Ba\n0.250249 0.395946 0.162509 Ba\n0.880280 0.147096 0.852904 Ba\n0.119720 0.852904 0.147096 Ba\n0.749751 0.162509 0.395946 Ba\n0.500000 -0.000000 -0.000000 Mg\n0.312512 0.285679 0.714321 Sc\n0.687488 0.714321 0.285679 Sc\n0.267578 0.480081 0.519919 C\n0.732422 0.519919 0.480081 C\n0.217852 0.573235 0.426765 O\n0.706264 0.662823 0.522532 O\n0.293736 0.522532 0.662823 O\n0.293736 0.337177 0.477468 O\n0.782148 0.426765 0.573235 O\n0.706264 0.477468 0.337177 O\n0.500000 0.163234 0.163234 F\n0.306607 0.125463 0.874537 F\n0.693393 0.874537 0.125463 F\n0.500000 0.836766 0.836766 F\n0.555653 0.127661 0.639814 F\n0.444347 0.639814 0.127661 F\n0.087086 0.396629 0.875752 F\n0.555653 0.360186 0.872339 F\n0.087086 0.124248 0.603371 F\n0.912914 0.875752 0.396629 F\n1.000000 0.847525 0.847525 F\n0.000000 0.152475 0.152475 F\n0.912914 0.603371 0.124248 F\n0.444347 0.872339 0.360186 F\n",
"nsites": 31,
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"elements": [
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"Sc",
"C",
"O",
"F"
],
"chemical_system": "Ba-C-F-Mg-O-Sc",
"density": 4.1783398429852046,
"density_atomic": 0.058907584118910956,
"volume": 526.2480283934806,
"volume_molar": 10.223031295671023,
"formula_full": "Ba6 Mg1 Sc2 C2 O6 F14",
"formula_reduced": "Ba6MgSc2C2(O3F7)2",
"formula_anonymous": "AB2C2D6E6F14",
"energy": -207.73223163,
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"updated_at": "2021-11-28T01:37:46.077000Z",
"spacegroup": 12
},
{
"id": "mp-1212425",
"created_at": "2022-09-04T14:47:01.336788Z",
"structure_string": "K4 P8 Pt2 W2 Cl2 O20\n1.0\n8.387092 -0.573139 -0.253035\n-3.697983 6.903994 -4.657026\n1.457820 1.026012 10.661755\nK P Pt W Cl O\n4 8 2 2 2 20\ndirect\n0.226735 0.090318 0.855385 K\n0.773265 0.909682 0.144615 K\n0.118747 0.719361 0.955781 K\n0.881253 0.280639 0.044219 K\n0.217693 0.318787 0.623464 P\n0.782307 0.681213 0.376536 P\n0.242292 0.124063 0.323368 P\n0.757708 0.875937 0.676632 P\n0.704116 0.300871 0.394171 P\n0.295884 0.699129 0.605829 P\n0.301424 0.480413 0.288331 P\n0.698576 0.519587 0.711669 P\n0.507656 0.403208 0.355660 Pt\n0.492344 0.596792 0.644340 Pt\n0.213853 0.795031 0.406538 W\n0.786147 0.204969 0.593462 W\n0.515015 0.240311 0.096144 Cl\n0.484985 0.759689 0.903856 Cl\n0.169002 0.323101 0.156395 O\n0.830998 0.676899 0.843605 O\n0.291028 0.990426 0.348349 O\n0.708972 0.009574 0.651651 O\n0.046633 0.351604 0.686235 O\n0.953367 0.648396 0.313765 O\n0.124276 0.189832 0.452068 O\n0.875724 0.810168 0.547932 O\n0.243808 0.195914 0.666109 O\n0.756192 0.804086 0.333891 O\n0.363809 0.672794 0.283321 O\n0.636191 0.327206 0.716679 O\n0.118068 0.008900 0.184648 O\n0.881932 0.991100 0.815352 O\n0.183222 0.549236 0.433441 O\n0.816778 0.450764 0.566559 O\n0.645241 0.115887 0.410213 O\n0.354759 0.884113 0.589787 O\n0.168687 0.712436 0.712851 O\n0.831313 0.287564 0.287149 O\n",
"nsites": 38,
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"elements": [
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],
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"density_atomic": 0.059168046878955445,
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"formula_full": "K4 P8 Pt2 W2 Cl2 O20",
"formula_reduced": "K2P4PtWClO10",
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"energy": -267.18906121000003,
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"updated_at": "2021-11-28T01:37:49.333000Z",
"spacegroup": 2
},
{
"id": "mp-705014",
"created_at": "2022-09-04T14:47:00.405023Z",
"structure_string": "Ni8 P16 C44 S8 O12 F96\n1.0\n10.591614 0.000000 0.000000\n0.000000 14.414952 0.000000\n0.000000 0.000000 19.008355\nNi P C S O F\n8 16 44 8 12 96\ndirect\n0.008473 0.202284 0.181981 Ni\n0.008473 0.797716 0.681981 Ni\n0.991527 0.202284 0.318019 Ni\n0.491527 0.702284 0.181981 Ni\n0.508473 0.297716 0.818019 Ni\n0.991527 0.797716 0.818019 Ni\n0.491527 0.297716 0.681981 Ni\n0.508473 0.702284 0.318019 Ni\n0.139336 0.902163 0.836602 P\n0.299416 0.351888 0.680192 P\n0.200584 0.851888 0.680192 P\n0.799416 0.148112 0.319808 P\n0.360664 0.402163 0.836602 P\n0.200584 0.148112 0.180192 P\n0.139336 0.097837 0.336602 P\n0.860664 0.902163 0.663398 P\n0.700584 0.351888 0.819808 P\n0.799416 0.851888 0.819808 P\n0.639336 0.402163 0.663398 P\n0.299416 0.648112 0.180192 P\n0.860664 0.097837 0.163398 P\n0.700584 0.648112 0.319808 P\n0.360664 0.597837 0.336602 P\n0.639336 0.597837 0.163398 P\n0.823350 0.746451 0.323881 C\n0.000000 0.699196 0.750000 C\n0.250091 0.369909 0.913206 C\n0.823350 0.253549 0.823881 C\n0.323350 0.246451 0.176119 C\n0.892985 0.973108 0.132808 C\n0.176650 0.253549 0.676119 C\n0.502315 0.222996 0.607037 C\n0.749909 0.630091 0.086794 C\n0.497685 0.222996 0.892963 C\n0.234993 0.422255 0.601954 C\n0.002315 0.722996 0.892963 C\n0.676650 0.753549 0.823881 C\n0.392985 0.473108 0.367192 C\n0.765007 0.577745 0.398046 C\n0.734993 0.922255 0.898046 C\n0.676650 0.246451 0.323881 C\n0.323350 0.753549 0.676119 C\n0.749909 0.369909 0.586794 C\n0.500000 0.199196 0.750000 C\n0.892985 0.026892 0.632808 C\n0.734993 0.077745 0.398046 C\n0.750091 0.130091 0.086794 C\n0.607015 0.473108 0.132808 C\n0.497685 0.777004 0.392963 C\n0.392985 0.526892 0.867192 C\n0.107015 0.026892 0.867192 C\n0.500000 0.800804 0.250000 C\n0.234993 0.577745 0.101954 C\n0.997685 0.722996 0.607037 C\n0.000000 0.300804 0.250000 C\n0.750091 0.869909 0.586794 C\n0.502315 0.777004 0.107037 C\n0.249909 0.869909 0.913206 C\n0.249909 0.130091 0.413206 C\n0.265007 0.077745 0.101954 C\n0.107015 0.973108 0.367192 C\n0.250091 0.630091 0.413206 C\n0.176650 0.746451 0.176119 C\n0.607015 0.526892 0.632808 C\n0.765007 0.422255 0.898046 C\n0.997685 0.277004 0.107037 C\n0.265007 0.922255 0.601954 C\n0.002315 0.277004 0.392963 C\n0.219686 0.565920 0.260985 S\n0.219686 0.434080 0.760985 S\n0.719686 0.934080 0.739015 S\n0.780314 0.434080 0.739015 S\n0.280314 0.065920 0.260985 S\n0.280314 0.934080 0.760985 S\n0.719686 0.065920 0.239015 S\n0.780314 0.565920 0.239015 S\n0.495426 0.825536 0.441411 O\n0.000000 0.617489 0.750000 O\n0.500000 0.117489 0.750000 O\n0.504574 0.825536 0.058589 O\n0.995426 0.674464 0.558589 O\n0.004574 0.325536 0.441411 O\n0.500000 0.882511 0.250000 O\n0.504574 0.174464 0.558589 O\n0.004574 0.674464 0.941411 O\n0.995426 0.325536 0.058589 O\n0.000000 0.382511 0.250000 O\n0.495426 0.174464 0.941411 O\n0.556303 0.526184 0.567167 F\n0.211806 0.081296 0.868592 F\n0.110161 0.557162 0.106039 F\n0.254286 0.626814 0.041725 F\n0.389839 0.057162 0.106039 F\n0.195927 0.713324 0.398347 F\n0.181764 0.139935 0.473460 F\n0.254286 0.373186 0.541725 F\n0.211806 0.918704 0.368592 F\n0.711806 0.581296 0.631408 F\n0.556303 0.473816 0.067167 F\n0.201052 0.996403 0.097189 F\n0.701052 0.496403 0.402811 F\n0.389839 0.942838 0.606039 F\n0.201052 0.003597 0.597189 F\n0.554620 0.218150 0.324155 F\n0.610161 0.942838 0.893961 F\n0.693374 0.697731 0.766791 F\n0.977180 0.933075 0.177412 F\n0.943697 0.026184 0.567167 F\n0.193374 0.197731 0.733209 F\n0.306626 0.302269 0.233209 F\n0.804073 0.713324 0.101653 F\n0.054620 0.281850 0.675845 F\n0.788194 0.081296 0.631408 F\n0.054620 0.718150 0.175845 F\n0.318236 0.639935 0.473460 F\n0.943697 0.973816 0.067167 F\n0.298948 0.496403 0.097189 F\n0.554620 0.781850 0.824155 F\n0.745714 0.373186 0.958275 F\n0.788194 0.918704 0.131408 F\n0.843834 0.568149 0.074357 F\n0.754286 0.873186 0.958275 F\n0.245714 0.126814 0.041725 F\n0.056303 0.026184 0.932833 F\n0.681764 0.639935 0.026540 F\n0.181764 0.860065 0.973460 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"volume_molar": 9.49845477375765,
"formula_full": "Ni8 P16 C44 S8 O12 F96",
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},
{
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{
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}
]
}