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{
"id": "mp-1229321",
"created_at": "2022-09-04T14:45:19.988261Z",
"structure_string": "Cs12 Mg12 P36 O108\n1.0\n-0.020107 0.000000 -12.205859\n0.000000 -12.258575 0.000000\n-18.389860 0.000000 2.182228\nCs Mg P O\n12 12 36 108\ndirect\n0.004073 0.133025 0.419176 Cs\n0.504073 0.866975 0.419176 Cs\n0.896585 0.735792 0.501326 Cs\n0.396585 0.264208 0.501326 Cs\n0.198261 0.110509 0.082570 Cs\n0.698261 0.889491 0.082570 Cs\n0.159394 0.621066 0.907883 Cs\n0.659394 0.378934 0.907883 Cs\n0.319717 0.700071 0.188385 Cs\n0.819717 0.299929 0.188385 Cs\n0.272729 0.233381 0.807431 Cs\n0.772729 0.766619 0.807431 Cs\n0.091139 0.963045 0.625315 Mg\n0.591139 0.036955 0.625315 Mg\n0.648599 0.562773 0.369378 Mg\n0.148599 0.437227 0.369378 Mg\n0.000529 0.923753 0.960813 Mg\n0.500529 0.076247 0.960813 Mg\n0.067790 0.462588 0.704794 Mg\n0.567790 0.537412 0.704794 Mg\n0.184467 0.934973 0.299476 Mg\n0.684467 0.065027 0.299476 Mg\n0.493943 0.579248 0.032061 Mg\n0.993943 0.420752 0.032061 Mg\n0.063805 0.416477 0.532120 P\n0.563805 0.583523 0.532120 P\n0.646028 0.605852 0.191848 P\n0.146028 0.394148 0.191848 P\n0.711105 0.795822 0.288636 P\n0.211105 0.204178 0.288636 P\n0.307339 0.578659 0.722930 P\n0.807339 0.421341 0.722930 P\n0.462480 0.810388 0.943529 P\n0.962480 0.189612 0.943529 P\n0.112435 0.722564 0.702179 P\n0.612435 0.277436 0.702179 P\n0.911998 0.924961 0.274918 P\n0.411998 0.075039 0.274918 P\n0.697074 0.300783 0.386088 P\n0.197074 0.699217 0.386088 P\n0.259523 0.942209 0.925715 P\n0.759523 0.057791 0.925715 P\n0.893273 0.440461 0.406634 P\n0.393273 0.559539 0.406634 P\n0.851989 0.077487 0.608277 P\n0.351989 0.922513 0.608277 P\n0.973455 0.689430 0.050668 P\n0.473455 0.310570 0.050668 P\n0.697167 0.102364 0.474510 P\n0.197167 0.897636 0.474510 P\n0.045102 0.223801 0.627611 P\n0.545102 0.776199 0.627611 P\n0.467257 0.613881 0.854980 P\n0.967257 0.386119 0.854980 P\n0.092708 0.913705 0.798667 P\n0.592708 0.086295 0.798667 P\n0.767594 0.563519 0.064200 P\n0.267594 0.436481 0.064200 P\n0.028060 0.882802 0.143298 P\n0.528060 0.117198 0.143298 P\n0.235154 0.484689 0.738750 O\n0.735154 0.515311 0.738750 O\n0.016386 0.298015 0.554591 O\n0.516386 0.701985 0.554591 O\n0.335544 0.837010 0.912616 O\n0.835544 0.162990 0.912616 O\n0.844605 0.027393 0.275885 O\n0.344605 0.972607 0.275885 O\n0.924381 0.982879 0.593952 O\n0.424381 0.017121 0.593952 O\n0.147784 0.396782 0.480246 O\n0.647784 0.603218 0.480246 O\n0.330533 0.039388 0.948112 O\n0.830533 0.960612 0.948112 O\n0.642399 0.537789 0.257699 O\n0.142399 0.462211 0.257699 O\n0.022525 0.753495 0.123904 O\n0.522525 0.246505 0.123904 O\n0.001371 0.948742 0.075479 O\n0.501371 0.051258 0.075479 O\n0.557121 0.570885 0.814677 O\n0.057121 0.429115 0.814677 O\n0.952321 0.467823 0.487646 O\n0.452321 0.532177 0.487646 O\n0.033984 0.583434 0.051300 O\n0.533984 0.416566 0.051300 O\n0.531399 0.911672 0.947500 O\n0.031399 0.088328 0.947500 O\n0.021373 0.919854 0.320030 O\n0.521373 0.080146 0.320030 O\n0.977106 0.401847 0.358916 O\n0.477106 0.598153 0.358916 O\n0.442709 0.552776 0.921837 O\n0.942709 0.447224 0.921837 O\n0.729796 0.038817 0.410609 O\n0.229796 0.961183 0.410609 O\n0.923588 0.180976 0.641611 O\n0.423588 0.819024 0.641611 O\n0.819470 0.534728 0.384095 O\n0.319470 0.465272 0.384095 O\n0.142149 0.797824 0.774993 O\n0.642149 0.202176 0.774993 O\n0.113744 0.129239 0.608070 O\n0.613744 0.870761 0.608070 O\n0.234661 0.680829 0.689201 O\n0.734661 0.319171 0.689201 O\n0.842846 0.820029 0.297569 O\n0.342846 0.179971 0.297569 O\n0.758463 0.060535 0.652010 O\n0.258463 0.939465 0.652010 O\n0.608178 0.057229 0.514965 O\n0.108178 0.942771 0.514965 O\n0.656699 0.224039 0.448976 O\n0.156699 0.775961 0.448976 O\n0.830808 0.461920 0.050845 O\n0.330808 0.538080 0.050845 O\n0.400618 0.561098 0.679303 O\n0.900618 0.438902 0.679303 O\n0.008853 0.889966 0.850213 O\n0.508853 0.110034 0.850213 O\n0.202990 0.966285 0.844291 O\n0.702990 0.033715 0.844291 O\n0.044834 0.628743 0.724236 O\n0.544834 0.371257 0.724236 O\n0.743715 0.556658 0.148394 O\n0.243715 0.443342 0.148394 O\n0.543733 0.623550 0.139769 O\n0.043733 0.376450 0.139769 O\n0.463174 0.742932 0.011307 O\n0.963174 0.257068 0.011307 O\n0.924361 0.896941 0.190044 O\n0.424361 0.103059 0.190044 O\n0.092084 0.486590 0.597338 O\n0.592084 0.513410 0.597338 O\n0.499951 0.739488 0.877217 O\n-0.000049 0.260512 0.877217 O\n0.972817 0.761173 0.985024 O\n0.472817 0.238827 0.985024 O\n0.648262 0.900109 0.274110 O\n0.148262 0.099891 0.274110 O\n0.846458 0.670917 0.065865 O\n0.346458 0.329083 0.065865 O\n0.664895 0.591971 0.015380 O\n0.164895 0.408029 0.015380 O\n0.687093 0.727282 0.351590 O\n0.187093 0.272718 0.351590 O\n0.064555 0.985799 0.734393 O\n0.564555 0.014201 0.734393 O\n0.806806 0.129526 0.528262 O\n0.306806 0.870474 0.528262 O\n0.712045 0.232307 0.320181 O\n0.212045 0.767693 0.320181 O\n0.089708 0.295233 0.689662 O\n0.589708 0.704767 0.689662 O\n0.354159 0.631584 0.802834 O\n0.854159 0.368416 0.802834 O\n0.135834 0.900981 0.189329 O\n0.635834 0.099019 0.189329 O\n0.068295 0.792935 0.639349 O\n0.568295 0.207065 0.639349 O\n0.175437 0.905286 0.973771 O\n0.675437 0.094714 0.973771 O\n0.697176 0.726383 0.213311 O\n0.197176 0.273617 0.213311 O\n0.622403 0.397307 0.380143 O\n0.122403 0.602693 0.380143 O\n0.819627 0.334376 0.423598 O\n0.319627 0.665624 0.423598 O\n",
"nsites": 168,
"nelements": 4,
"elements": [
"Cs",
"Mg",
"P",
"O"
],
"chemical_system": "Cs-Mg-O-P",
"density": 2.853606949697539,
"density_atomic": 0.061043248089470384,
"volume": 2752.147129421494,
"volume_molar": 9.865367503337009,
"formula_full": "Cs12 Mg12 P36 O108",
"formula_reduced": "CsMg(PO3)3",
"formula_anonymous": "ABC3D9",
"energy": -1231.23654059,
"energy_per_atom": -7.3287889320833335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1157.04054059,
"band_gap": 4.8517,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:57.148000Z",
"spacegroup": 7
},
{
"id": "mp-1196098",
"created_at": "2022-09-04T14:42:26.924298Z",
"structure_string": "Gd4 H88 C28 N4 Cl8 O36\n1.0\n9.313909 0.000000 0.000000\n0.000000 15.441644 0.000000\n-5.085425 0.000000 11.584711\nGd H C N Cl O\n4 88 28 4 8 36\ndirect\n0.494934 0.489362 0.247885 Gd\n0.494934 0.010638 0.747885 Gd\n0.505066 0.510638 0.752115 Gd\n0.505066 0.989362 0.252115 Gd\n0.854027 0.504959 0.357599 H\n0.854027 0.995041 0.857599 H\n0.145973 0.495041 0.642401 H\n0.145973 0.004959 0.142401 H\n0.812585 0.464651 0.457700 H\n0.812585 0.035349 0.957700 H\n0.187415 0.535349 0.542300 H\n0.187415 0.964651 0.042300 H\n0.134767 0.458387 0.153693 H\n0.134767 0.041613 0.653693 H\n0.865233 0.541613 0.846307 H\n0.865233 0.958387 0.346307 H\n0.177020 0.513046 0.269854 H\n0.177020 0.986954 0.769854 H\n0.822980 0.486954 0.730146 H\n0.822980 0.013046 0.230146 H\n0.460358 0.669034 0.125820 H\n0.460358 0.830966 0.625820 H\n0.539642 0.330966 0.874180 H\n0.539642 0.169034 0.374180 H\n0.511688 0.685038 0.260007 H\n0.511688 0.814962 0.760007 H\n0.488312 0.314962 0.739993 H\n0.488312 0.185038 0.239993 H\n0.133915 0.940162 0.474042 H\n0.133915 0.559838 0.974042 H\n0.866085 0.059838 0.525958 H\n0.866085 0.440162 0.025958 H\n0.413052 0.789317 0.026026 H\n0.413052 0.710683 0.526026 H\n0.586948 0.210683 0.973974 H\n0.586948 0.289317 0.473974 H\n0.431246 0.714335 0.948130 H\n0.431246 0.785665 0.448130 H\n0.568754 0.285665 0.051870 H\n0.568754 0.214335 0.551870 H\n0.082209 0.660666 0.765758 H\n0.082209 0.839334 0.265758 H\n0.917791 0.339334 0.234242 H\n0.917791 0.160666 0.734242 H\n0.136553 0.773217 0.783633 H\n0.136553 0.726783 0.283633 H\n0.863447 0.226783 0.216367 H\n0.863447 0.273217 0.716367 H\n0.175777 0.707200 0.680389 H\n0.175777 0.792800 0.180389 H\n0.824223 0.292800 0.319611 H\n0.824223 0.207200 0.819611 H\n0.816413 0.694007 0.730773 H\n0.816413 0.805993 0.230773 H\n0.183587 0.305993 0.269227 H\n0.183587 0.194007 0.769227 H\n0.709829 0.773372 0.624570 H\n0.709829 0.726628 0.124570 H\n0.290171 0.226628 0.375430 H\n0.290171 0.273372 0.875430 H\n0.871239 0.807076 0.754291 H\n0.871239 0.692924 0.254291 H\n0.128761 0.192924 0.245709 H\n0.128761 0.307076 0.745709 H\n0.871262 0.612115 0.589953 H\n0.871262 0.887885 0.089953 H\n0.128738 0.387885 0.410047 H\n0.128738 0.112115 0.910047 H\n0.955374 0.662130 0.500952 H\n0.955374 0.837870 0.000952 H\n0.044626 0.337870 0.499048 H\n0.044626 0.162130 0.999048 H\n0.758466 0.689628 0.481679 H\n0.758466 0.810372 0.981679 H\n0.241534 0.310372 0.518321 H\n0.241534 0.189628 0.018321 H\n0.969392 0.878539 0.639701 H\n0.969392 0.621461 0.139701 H\n0.030608 0.121461 0.360299 H\n0.030608 0.378539 0.860299 H\n0.823634 0.839035 0.506605 H\n0.823634 0.660965 0.006605 H\n0.176366 0.160965 0.493395 H\n0.176366 0.339035 0.993395 H\n0.182475 0.831546 0.584263 H\n0.182475 0.668454 0.084263 H\n0.817525 0.168454 0.415737 H\n0.817525 0.331546 0.915737 H\n0.051372 0.772919 0.463565 H\n0.051372 0.727081 0.963565 H\n0.948628 0.227081 0.536435 H\n0.948628 0.272919 0.036435 H\n0.492252 0.550061 0.493357 C\n0.492252 0.949939 0.993357 C\n0.507748 0.449939 0.506643 C\n0.507748 0.050061 0.006643 C\n0.590917 0.494113 0.028921 C\n0.590917 0.005887 0.528921 C\n0.409083 0.505887 0.971079 C\n0.409083 0.994113 0.471079 C\n0.094869 0.719615 0.721829 C\n0.094869 0.780385 0.221829 C\n0.905131 0.280385 0.278171 C\n0.905131 0.219615 0.778171 C\n0.825038 0.755358 0.689914 C\n0.825038 0.744642 0.189914 C\n0.174962 0.244642 0.310086 C\n0.174962 0.255358 0.810086 C\n0.875773 0.671771 0.544325 C\n0.875773 0.828229 0.044325 C\n0.124227 0.328229 0.455675 C\n0.124227 0.171771 0.955675 C\n0.942713 0.828646 0.572651 C\n0.942713 0.671354 0.072651 C\n0.057287 0.171354 0.427349 C\n0.057287 0.328646 0.927349 C\n0.062251 0.830304 0.517996 C\n0.062251 0.669696 0.017996 C\n0.937749 0.169696 0.482004 C\n0.937749 0.330304 0.982004 C\n0.936350 0.743513 0.631418 N\n0.936350 0.756487 0.131418 N\n0.063650 0.256487 0.368582 N\n0.063650 0.243513 0.868582 N\n0.456491 0.318580 0.169251 Cl\n0.456491 0.181420 0.669251 Cl\n0.543509 0.681420 0.830749 Cl\n0.543509 0.818580 0.330749 Cl\n0.933255 0.066232 0.132414 Cl\n0.933255 0.433768 0.632414 Cl\n0.066745 0.933768 0.867586 Cl\n0.066745 0.566232 0.367586 Cl\n0.489932 0.581832 0.400735 O\n0.489932 0.918168 0.900735 O\n0.510068 0.418168 0.599265 O\n0.510068 0.081832 0.099265 O\n0.766890 0.480186 0.374239 O\n0.766890 0.019814 0.874239 O\n0.233110 0.519814 0.625761 O\n0.233110 0.980186 0.125761 O\n0.483590 0.592299 0.576724 O\n0.483590 0.907701 0.076724 O\n0.516410 0.407701 0.423276 O\n0.516410 0.092299 0.923276 O\n0.222330 0.486982 0.217865 O\n0.222330 0.013018 0.717865 O\n0.777670 0.513018 0.782135 O\n0.777670 0.986982 0.282135 O\n0.653681 0.488508 0.137339 O\n0.653681 0.011492 0.637339 O\n0.346319 0.511492 0.862661 O\n0.346319 0.988508 0.362661 O\n0.499026 0.638957 0.203118 O\n0.499026 0.861043 0.703118 O\n0.500974 0.361043 0.796882 O\n0.500974 0.138957 0.296882 O\n0.662393 0.490874 0.961852 O\n0.662393 0.009126 0.461852 O\n0.337607 0.509126 0.038148 O\n0.337607 0.990874 0.538148 O\n0.034876 0.906877 0.448309 O\n0.034876 0.593123 0.948309 O\n0.965124 0.093123 0.551691 O\n0.965124 0.406877 0.051691 O\n0.389698 0.727458 0.006935 O\n0.389698 0.772542 0.506935 O\n0.610302 0.272542 0.993065 O\n0.610302 0.227458 0.493065 O\n",
"nsites": 168,
"nelements": 6,
"elements": [
"Gd",
"H",
"C",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-Gd-H-N-O",
"density": 1.9630098141953398,
"density_atomic": 0.10083203946583849,
"volume": 1666.1370819234273,
"volume_molar": 5.972447638570554,
"formula_full": "Gd4 H88 C28 N4 Cl8 O36",
"formula_reduced": "GdH22C7NCl2O9",
"formula_anonymous": "ABC2D7E9F22",
"energy": -1006.85516661,
"energy_per_atom": -5.993185515535714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -975.76716661,
"band_gap": 2.9811,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 28.2460192,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:47.578000Z",
"spacegroup": 14
},
{
"id": "mp-653973",
"created_at": "2022-09-04T14:40:32.411837Z",
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0.113055 Zn\n0.844559 0.009967 0.739429 Zn\n0.165408 0.155441 0.739429 Zn\n0.155441 0.990033 0.239429 Zn\n0.494522 0.324439 0.744590 Zn\n0.834592 0.844559 0.239429 Zn\n0.498180 0.836663 0.743961 Zn\n0.009967 0.165408 0.239429 Zn\n0.324439 0.829917 0.244590 Zn\n0.501820 0.163337 0.243961 Zn\n0.661517 0.498180 0.243961 Zn\n0.675561 0.170083 0.744590 Zn\n0.338483 0.501820 0.743961 Zn\n0.829917 0.505478 0.744590 Zn\n0.666035 0.002536 0.113055 Zn\n0.990033 0.834592 0.739429 Zn\n0.170083 0.494522 0.244590 Zn\n0.163337 0.661517 0.743961 Zn\n0.505478 0.675561 0.244590 Zn\n0.333965 0.997464 0.613055 Zn\n0.663499 0.666035 0.613055 Zn\n0.829009 0.840156 0.624230 P\n0.500614 0.674598 0.634390 P\n0.492089 0.836718 0.134934 P\n0.344629 0.507911 0.134934 P\n0.331350 0.003798 0.216643 P\n0.836718 0.344629 0.634934 P\n0.163282 0.655371 0.134934 P\n0.996202 0.327552 0.216643 P\n0.327552 0.331350 0.716643 P\n0.840156 0.011147 0.124230 P\n0.170991 0.159844 0.124230 P\n0.826016 0.500614 0.134390 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O\n0.776859 0.034225 0.196210 O\n0.424347 0.555701 0.237244 O\n0.555701 0.131354 0.737244 O\n0.951514 0.872228 0.225125 O\n0.458112 0.742050 0.163478 O\n0.872228 0.920714 0.725125 O\n0.547365 0.625879 0.673850 O\n0.293486 0.810673 0.465660 O\n0.716061 0.458112 0.663478 O\n",
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"elements": [
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"P",
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],
"chemical_system": "K-O-P-Zn",
"density": 3.1103203825586707,
"density_atomic": 0.06572909041898839,
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"formula_full": "K24 Zn24 P24 O96",
"formula_reduced": "KZnPO4",
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"energy": -1084.69534295,
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"updated_at": "2021-11-28T01:34:52.023000Z",
"spacegroup": 173
},
{
"id": "mp-1198065",
"created_at": "2022-09-04T14:43:58.006775Z",
"structure_string": "Ba24 Mg24 B24 O72 F24\n1.0\n15.431967 8.898542 0.000000\n-15.431967 8.898542 0.000000\n0.000000 0.001870 8.247719\nBa Mg B O F\n24 24 24 72 24\ndirect\n0.098502 0.288598 0.796634 Ba\n0.288598 0.098502 0.296634 Ba\n0.911680 0.915272 0.783733 Ba\n0.915272 0.911680 0.283733 Ba\n0.114036 0.298659 0.293480 Ba\n0.298659 0.114036 0.793480 Ba\n0.786497 0.094890 0.822636 Ba\n0.094890 0.786497 0.322636 Ba\n0.595662 0.787881 0.808467 Ba\n0.787881 0.595662 0.308467 Ba\n0.290413 0.600362 0.825656 Ba\n0.600362 0.290413 0.325656 Ba\n0.801098 0.116495 0.323656 Ba\n0.116495 0.801098 0.823656 Ba\n0.409430 0.420562 0.794779 Ba\n0.420562 0.409430 0.294779 Ba\n0.418149 0.911844 0.836103 Ba\n0.911844 0.418149 0.336103 Ba\n0.916665 0.409092 0.837221 Ba\n0.409092 0.916665 0.337221 Ba\n0.802541 0.614850 0.810754 Ba\n0.614850 0.802541 0.310754 Ba\n0.300443 0.612902 0.326990 Ba\n0.612902 0.300443 0.826990 Ba\n0.243920 0.241527 0.532487 Mg\n0.241527 0.243920 0.032487 Mg\n0.959564 0.099926 0.035849 Mg\n0.099926 0.959564 0.535849 Mg\n0.964825 0.106044 0.531608 Mg\n0.106044 0.964825 0.031608 Mg\n0.600511 0.961929 0.582190 Mg\n0.961929 0.600511 0.082190 Mg\n0.101656 0.459960 0.580191 Mg\n0.459960 0.101656 0.080191 Mg\n0.742126 0.243049 0.079672 Mg\n0.243049 0.742126 0.579672 Mg\n0.967018 0.606016 0.589093 Mg\n0.606016 0.967018 0.089093 Mg\n0.743615 0.241867 0.583914 Mg\n0.241867 0.743615 0.083914 Mg\n0.106380 0.464588 0.087522 Mg\n0.464588 0.106380 0.587522 Mg\n0.743599 0.744421 0.055691 Mg\n0.744421 0.743599 0.555691 Mg\n0.461326 0.600726 0.055247 Mg\n0.600726 0.461326 0.555247 Mg\n0.466936 0.606191 0.543799 Mg\n0.606191 0.466936 0.043799 Mg\n0.602251 0.102188 0.579911 B\n0.102188 0.602251 0.079911 B\n0.600980 0.103913 0.080703 B\n0.103913 0.600980 0.580703 B\n0.102286 0.100744 0.535335 B\n0.100744 0.102286 0.035335 B\n0.939005 0.269331 0.567969 B\n0.269331 0.939005 0.067969 B\n0.272265 0.438125 0.553823 B\n0.438125 0.272265 0.053823 B\n0.268193 0.438557 0.050949 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F\n0.474839 0.619238 0.796630 F\n0.619238 0.474839 0.296630 F\n0.125040 0.470769 0.835296 F\n0.470769 0.125040 0.335296 F\n0.740873 0.250652 0.332875 F\n0.250652 0.740873 0.832875 F\n0.944824 0.581608 0.837880 F\n0.581608 0.944824 0.337880 F\n0.751114 0.237159 0.832773 F\n0.237159 0.751114 0.332773 F\n",
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"elements": [
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],
"chemical_system": "B-Ba-F-Mg-O",
"density": 4.212620443290655,
"density_atomic": 0.0741660738798862,
"volume": 2265.186644126264,
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"formula_full": "Ba24 Mg24 B24 O72 F24",
"formula_reduced": "BaMgBO3F",
"formula_anonymous": "ABCDE3",
"energy": -1202.77647736,
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"band_gap": 4.1903,
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"updated_at": "2021-11-28T01:36:20.015000Z",
"spacegroup": 9
},
{
"id": "mp-765292",
"created_at": "2022-09-04T14:45:11.047362Z",
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Se\n0.492517 0.531539 0.139014 Se\n0.993662 0.098722 0.225278 Se\n0.001573 0.107283 0.559622 Se\n0.992517 0.468461 0.860986 Se\n0.498536 0.398786 0.224645 Se\n0.972105 0.304814 0.581392 Se\n0.489691 0.692572 0.080280 Se\n0.604505 0.522718 0.373963 Se\n0.448374 0.197918 0.236701 Se\n0.603981 0.052452 0.302458 Se\n0.104505 0.477282 0.626037 Se\n0.481535 0.191608 0.567561 Se\n0.606320 0.039884 0.632360 Se\n0.500845 0.387603 0.560807 Se\n0.530721 0.886992 0.119596 Se\n0.530585 0.380392 0.882289 Se\n0.451576 0.535726 0.478401 Se\n0.439055 0.012447 0.529945 Se\n0.951576 0.464274 0.521599 Se\n0.000845 0.612397 0.439193 Se\n0.981018 0.987623 0.132494 Se\n0.939919 0.301414 0.249748 Se\n0.998536 0.601214 0.775355 Se\n0.030721 0.113008 0.880404 Se\n0.481018 0.012377 0.867506 Se\n0.106320 0.960116 0.367640 Se\n0.977114 0.459518 0.188929 Se\n0.989691 0.307428 0.919720 Se\n0.981535 0.808392 0.432439 Se\n0.493662 0.901278 0.774722 Se\n0.472105 0.695186 0.418608 Se\n0.103981 0.947548 0.697542 Se\n0.108230 0.465733 0.296052 Se\n0.961173 0.979181 0.803000 Se\n0.030585 0.619608 0.117711 Se\n0.939055 0.987553 0.470055 Se\n0.500182 0.189372 0.908303 Se\n0.461173 0.020819 0.197000 Se\n0.000182 0.810628 0.091697 Se\n0.357909 0.803279 0.985662 Br\n0.840184 0.181765 0.133616 Br\n0.868705 0.198104 0.679795 Br\n0.860427 0.877471 0.263624 Br\n0.847990 0.875031 0.927258 Br\n0.368452 0.323315 0.686089 Br\n0.340210 0.816227 0.203821 Br\n0.347990 0.124969 0.072742 Br\n0.380277 0.323861 0.353557 Br\n0.371200 0.124133 0.404586 Br\n0.856542 0.678868 0.980388 Br\n0.340184 0.818235 0.866384 Br\n0.840210 0.183773 0.796179 Br\n0.358386 0.818563 0.534058 Br\n0.375497 0.625384 0.582317 Br\n0.858386 0.181437 0.465942 Br\n0.840429 0.705824 0.197130 Br\n0.352863 0.625615 0.916259 Br\n0.858590 0.703549 0.527100 Br\n0.857909 0.196721 0.014338 Br\n0.875497 0.374616 0.417683 Br\n0.368705 0.801896 0.320205 Br\n0.382302 0.800905 0.652494 Br\n0.364114 0.624022 0.250126 Br\n0.880277 0.676139 0.646443 Br\n0.871200 0.875867 0.595414 Br\n0.882302 0.199095 0.347506 Br\n0.868452 0.676685 0.313911 Br\n0.864114 0.375978 0.749874 Br\n0.358590 0.296451 0.472900 Br\n0.342471 0.299812 0.139547 Br\n0.356542 0.321132 0.019612 Br\n0.842471 0.700188 0.860453 Br\n0.340429 0.294176 0.802870 Br\n0.852863 0.374385 0.083741 Br\n0.360427 0.122529 0.736376 Br\n",
"nsites": 168,
"nelements": 4,
"elements": [
"Cu",
"P",
"Se",
"Br"
],
"chemical_system": "Br-Cu-P-Se",
"density": 4.055476979465903,
"density_atomic": 0.03929697975779092,
"volume": 4275.137708685938,
"volume_molar": 15.324691101244401,
"formula_full": "Cu36 P48 Se48 Br36",
"formula_reduced": "Cu3P4Se4Br3",
"formula_anonymous": "A3B3C4D4",
"energy": -712.16644955,
"energy_per_atom": -4.239086009226191,
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"total_magnetization": 4.46e-05,
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"updated_at": "2021-11-28T01:37:04.467000Z",
"spacegroup": 4
},
{
"id": "mp-645302",
"created_at": "2022-09-04T14:39:05.676173Z",
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Co\n0.383500 0.018962 0.667084 Co\n0.618063 0.705484 0.250000 Co\n0.901746 0.654333 0.997257 Co\n0.598254 0.154333 0.997257 Co\n0.900338 0.212451 0.837323 Co\n0.098254 0.345667 0.497257 Co\n0.881937 0.205484 0.250000 Co\n0.080332 0.060353 0.424091 Co\n0.381937 0.294516 0.750000 Co\n0.419668 0.560353 0.075909 Co\n0.080332 0.060353 0.075909 Co\n0.595846 0.453935 0.750000 Co\n0.616500 0.981038 0.332916 Co\n0.599662 0.712451 0.662677 Co\n0.095846 0.046065 0.250000 Co\n0.400338 0.287549 0.337323 Co\n0.919668 0.939647 0.575909 Co\n0.116500 0.518962 0.667084 Co\n0.883500 0.481038 0.167084 Co\n0.098254 0.345667 0.002743 Co\n0.116500 0.518962 0.832916 Co\n0.883500 0.481038 0.332916 Co\n0.599662 0.712451 0.837323 Co\n0.616500 0.981038 0.167084 Co\n0.419668 0.560353 0.424091 Co\n0.099662 0.787549 0.162677 Co\n0.404154 0.546065 0.250000 Co\n0.099662 0.787549 0.337323 Co\n0.118063 0.794516 0.750000 Co\n0.414279 0.562988 0.972099 Si\n0.414279 0.562988 0.527901 Si\n0.382538 0.375962 0.250000 Si\n0.786765 0.031321 0.250000 Si\n0.117462 0.875962 0.250000 Si\n0.286765 0.468679 0.750000 Si\n0.713235 0.531321 0.250000 Si\n0.085721 0.062988 0.972099 Si\n0.585721 0.437012 0.472099 Si\n0.617462 0.624038 0.750000 Si\n0.914279 0.937012 0.027901 Si\n0.585721 0.437012 0.027901 Si\n0.882538 0.124038 0.750000 Si\n0.213235 0.968679 0.750000 Si\n0.914279 0.937012 0.472099 Si\n0.085721 0.062988 0.527901 Si\n",
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"elements": [
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"updated_at": "2021-11-28T01:34:40.469000Z",
"spacegroup": 62
},
{
"id": "mp-1204558",
"created_at": "2022-09-04T14:43:20.443489Z",
"structure_string": "Bi4 Ru20 C72 O72\n1.0\n11.664139 -0.002798 0.068432\n2.811609 15.885379 4.796122\n0.013332 0.011850 18.005778\nBi Ru C O\n4 20 72 72\ndirect\n0.612931 0.787266 0.243197 Bi\n0.387069 0.212734 0.756803 Bi\n0.997111 0.765600 0.752517 Bi\n0.002889 0.234400 0.247483 Bi\n0.756871 0.886612 0.143626 Ru\n0.243129 0.113388 0.856374 Ru\n0.832829 0.699292 0.219279 Ru\n0.167171 0.300708 0.780721 Ru\n0.501420 0.819444 0.371147 Ru\n0.498580 0.180556 0.628853 Ru\n0.375616 0.797906 0.228344 Ru\n0.624384 0.202094 0.771656 Ru\n0.396164 0.668623 0.378667 Ru\n0.603836 0.331377 0.621333 Ru\n0.807702 0.873305 0.656844 Ru\n0.192298 0.126695 0.343156 Ru\n0.819882 0.683421 0.717910 Ru\n0.180118 0.316579 0.282090 Ru\n0.092537 0.787981 0.884137 Ru\n0.907463 0.212019 0.115863 Ru\n0.228619 0.781436 0.736339 Ru\n0.771381 0.218564 0.263661 Ru\n0.280329 0.645904 0.884817 Ru\n0.719671 0.354096 0.115183 Ru\n0.652563 0.991403 0.122641 C\n0.347437 0.008597 0.877359 C\n0.896351 0.904314 0.086679 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"updated_at": "2021-11-28T01:36:12.650000Z",
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{
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N\n0.372245 0.161234 0.244298 N\n0.495319 0.259159 0.168075 N\n0.952228 0.329858 0.560354 N\n0.710106 0.670502 0.386247 N\n0.887622 0.772398 0.537251 N\n0.627755 0.838766 0.755702 N\n0.181442 0.265750 0.205410 N\n0.952228 0.170142 0.060354 N\n0.692101 0.642901 0.884074 N\n",
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"elements": [
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"chemical_system": "C-Hg-Mn-N-S",
"density": 3.086508883365212,
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"formula_full": "Mn8 Hg16 C48 S48 N48",
"formula_reduced": "MnHg2C6(SN)6",
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"energy": -1127.08149261,
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"updated_at": "2021-11-28T01:37:36.616000Z",
"spacegroup": 14
},
{
"id": "mp-645364",
"created_at": "2022-09-04T14:48:26.507489Z",
"structure_string": "Sr24 P48 N96\n1.0\n8.626459 -14.941465 0.000000\n8.626459 14.941465 0.000000\n0.000000 0.000000 8.189780\nSr P N\n24 48 96\ndirect\n0.333180 0.151396 0.318343 Sr\n0.666667 0.333333 0.299629 Sr\n0.818215 0.666820 0.318343 Sr\n0.480944 0.476713 0.826056 Sr\n0.519056 0.523287 0.326056 Sr\n0.000000 0.000000 0.345803 Sr\n0.333333 0.666667 0.298659 Sr\n0.333333 0.666667 0.799629 Sr\n0.151396 0.818215 0.818343 Sr\n0.995769 0.519056 0.826056 Sr\n0.181785 0.333180 0.818343 Sr\n0.523287 0.004231 0.826056 Sr\n0.000000 0.000000 0.845803 Sr\n0.004231 0.480944 0.326056 Sr\n0.848604 0.181785 0.318343 Sr\n0.331359 0.191622 0.817507 Sr\n0.668641 0.808378 0.317507 Sr\n0.191622 0.860263 0.317507 Sr\n0.808378 0.139737 0.817507 Sr\n0.860263 0.668641 0.817507 Sr\n0.139737 0.331359 0.317507 Sr\n0.666820 0.848604 0.818343 Sr\n0.666667 0.333333 0.798659 Sr\n0.476713 0.995769 0.326056 Sr\n0.329772 0.329489 0.129558 P\n0.006598 0.841357 0.131593 P\n0.834722 0.494757 0.132045 P\n0.670511 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"nelements": 3,
"elements": [
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],
"chemical_system": "N-P-Sr",
"density": 3.8809985828780644,
"density_atomic": 0.07957585363334421,
"volume": 2111.193186491988,
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"formula_full": "Sr24 P48 N96",
"formula_reduced": "Sr(PN2)2",
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"energy": -1281.19915374,
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"updated_at": "2021-11-28T01:39:10.109000Z",
"spacegroup": 173
},
{
"id": "mp-711343",
"created_at": "2022-09-04T14:39:23.468327Z",
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0.076708 O\n0.893595 0.330362 0.923292 O\n0.104330 0.347631 0.446433 O\n0.604330 0.652369 0.553567 O\n0.604330 0.847631 0.053567 O\n0.104330 0.152369 0.946433 O\n0.809583 0.362967 0.484710 O\n0.309583 0.637033 0.515290 O\n0.309583 0.862967 0.015290 O\n0.809583 0.137033 0.984710 O\n",
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"elements": [
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],
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"density": 1.3789819202968892,
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"volume": 4467.309692898519,
"volume_molar": 16.013552255444793,
"formula_full": "H16 Ru8 C64 S24 N8 Cl24 O24",
"formula_reduced": "H2RuC8S3N(ClO)3",
"formula_anonymous": "ABC2D3E3F3G8",
"energy": -950.1031155,
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"updated_at": "2021-11-28T01:34:35.006000Z",
"spacegroup": 33
}
]
}