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{
"id": "mp-541741",
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"structure_string": "Mn12 Sb12 O42\n1.0\n3.666832 -6.351139 0.000000\n3.666832 6.351139 0.000000\n0.000000 0.000000 17.551712\nMn Sb O\n12 12 42\ndirect\n0.190129 0.190129 0.500000 Mn\n0.809871 0.000000 0.833333 Mn\n0.363771 0.488064 0.335444 Mn\n0.636229 0.124293 0.997889 Mn\n0.867978 0.000000 0.333333 Mn\n0.488064 0.363771 0.664556 Mn\n0.124293 0.636229 0.002111 Mn\n0.132022 0.132022 0.000000 Mn\n0.000000 0.809871 0.166667 Mn\n0.511936 0.875707 0.668778 Mn\n0.000000 0.867978 0.666667 Mn\n0.875707 0.511936 0.331222 Mn\n0.500222 0.837728 0.170992 Sb\n0.162272 0.662494 0.504325 Sb\n0.837728 0.500222 0.829008 Sb\n0.337506 0.499778 0.837658 Sb\n0.310723 0.000000 0.333333 Sb\n0.334173 0.000000 0.833333 Sb\n0.689277 0.689277 0.000000 Sb\n0.662494 0.162272 0.495675 Sb\n0.000000 0.334173 0.166667 Sb\n0.499778 0.337506 0.162342 Sb\n0.000000 0.310723 0.666667 Sb\n0.665827 0.665827 0.500000 Sb\n0.968152 0.770458 0.531410 O\n0.566289 0.826919 0.062715 O\n0.058758 0.370679 0.279740 O\n0.407161 0.562048 0.947416 O\n0.031848 0.802306 0.801923 O\n0.035579 0.851298 0.279139 O\n0.173081 0.739370 0.396048 O\n0.311920 0.941242 0.946407 O\n0.197037 0.645210 0.142360 O\n0.184281 0.148702 0.387527 O\n0.551826 0.354790 0.524307 O\n0.370679 0.058758 0.720260 O\n0.448174 0.802963 0.809026 O\n0.688080 0.629321 0.386926 O\n0.739370 0.173081 0.603952 O\n0.556504 0.613145 0.203384 O\n0.802306 0.031848 0.198077 O\n0.941242 0.311920 0.053593 O\n0.845113 0.437952 0.719250 O\n0.260630 0.433711 0.729382 O\n0.197694 0.229542 0.135257 O\n0.770458 0.968152 0.468590 O\n0.802963 0.448174 0.190974 O\n0.592839 0.154887 0.385917 O\n0.645210 0.197037 0.857640 O\n0.154887 0.592839 0.614083 O\n0.433711 0.260630 0.270618 O\n0.815719 0.964421 0.945806 O\n0.613145 0.556504 0.796616 O\n0.386855 0.943359 0.536718 O\n0.943359 0.386855 0.463282 O\n0.229542 0.197694 0.864743 O\n0.056641 0.443496 0.870051 O\n0.443496 0.056641 0.129949 O\n0.826919 0.566289 0.937285 O\n0.148702 0.184281 0.612473 O\n0.629321 0.688080 0.613074 O\n0.851298 0.035579 0.720861 O\n0.354790 0.551826 0.475693 O\n0.562048 0.407161 0.052584 O\n0.964421 0.815719 0.054194 O\n0.437952 0.845113 0.280750 O\n",
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"formula_full": "Mn12 Sb12 O42",
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"updated_at": "2021-11-28T01:35:44.022000Z",
"spacegroup": 152
},
{
"id": "mp-540937",
"created_at": "2022-09-04T14:48:15.645559Z",
"structure_string": "Na10 La2 W8 O32\n1.0\n-5.928722 5.928722 5.814498\n5.928722 -5.928722 5.814498\n5.928722 5.928722 -5.814498\nNa La W O\n10 2 8 32\ndirect\n0.500000 0.500000 0.000000 Na\n0.750000 0.250000 0.500000 Na\n0.588400 0.763536 0.417254 Na\n0.013536 0.096282 0.675135 Na\n0.421146 0.338400 0.324864 Na\n0.346282 0.171146 0.582746 Na\n0.661600 0.986464 0.082746 Na\n0.236464 0.653718 0.824865 Na\n0.828854 0.411600 0.175135 Na\n0.903718 0.578854 0.917254 Na\n0.000000 0.000000 0.000000 La\n0.250000 0.750000 0.500000 La\n0.884250 0.664540 0.584204 W\n0.914540 0.830336 0.280290 W\n0.550046 0.634250 0.719710 W\n0.080336 0.300046 0.415796 W\n0.365750 0.085460 0.915796 W\n0.335460 0.919664 0.219710 W\n0.699954 0.115750 0.780290 W\n0.169664 0.449954 0.084204 W\n0.963865 0.640862 0.446332 O\n0.890862 0.944530 0.176997 O\n0.767533 0.713865 0.823003 O\n0.194530 0.517533 0.553668 O\n0.286135 0.109138 0.053668 O\n0.359138 0.805470 0.323003 O\n0.482467 0.036135 0.676997 O\n0.055470 0.232467 0.946332 O\n0.670181 0.572866 0.462671 O\n0.822866 0.860195 0.402685 O\n0.457510 0.420181 0.597315 O\n0.110195 0.207510 0.537329 O\n0.579819 0.177134 0.037329 O\n0.427134 0.889805 0.097315 O\n0.792490 0.329819 0.902685 O\n0.139805 0.542490 0.962671 O\n0.976696 0.878418 0.731338 O\n0.128418 0.897079 0.401721 O\n0.495358 0.726696 0.598279 O\n0.147079 0.245358 0.268662 O\n0.273304 0.871582 0.768662 O\n0.121582 0.852921 0.098279 O\n0.754642 0.023304 0.901721 O\n0.102921 0.504642 0.231338 O\n0.917723 0.543658 0.673729 O\n0.793658 0.619930 0.125935 O\n0.493995 0.667723 0.874065 O\n0.869930 0.243995 0.326271 O\n0.332277 0.206342 0.826271 O\n0.456342 0.130070 0.374065 O\n0.756005 0.082277 0.625935 O\n0.380070 0.506005 0.173729 O\n",
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"elements": [
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],
"chemical_system": "La-Na-O-W",
"density": 5.058543163795041,
"density_atomic": 0.06360759183913416,
"volume": 817.5124776223228,
"volume_molar": 9.467644640957651,
"formula_full": "Na10 La2 W8 O32",
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{
"id": "mp-1195131",
"created_at": "2022-09-04T14:41:54.198485Z",
"structure_string": "Sr12 Ca4 Ir8 O36\n1.0\n5.792311 0.000000 0.000000\n0.000000 9.994624 0.000000\n0.000000 0.009057 14.121904\nSr Ca Ir O\n12 4 8 36\ndirect\n0.960061 0.004474 0.253030 Sr\n0.460061 0.495526 0.746970 Sr\n0.039939 0.995526 0.746970 Sr\n0.539939 0.504474 0.253030 Sr\n0.467535 0.166085 0.417693 Sr\n0.967535 0.333915 0.582307 Sr\n0.532465 0.833915 0.582307 Sr\n0.032465 0.666085 0.417693 Sr\n0.966738 0.670226 0.920191 Sr\n0.466738 0.829774 0.079809 Sr\n0.033262 0.329774 0.079809 Sr\n0.533262 0.170226 0.920191 Sr\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.000000 Ca\n0.500000 0.500000 0.500000 Ca\n0.000000 0.000000 0.500000 Ca\n0.500574 0.168224 0.171996 Ir\n0.000574 0.331776 0.828004 Ir\n0.499426 0.831776 0.828004 Ir\n0.999426 0.668224 0.171996 Ir\n0.004742 0.334101 0.327484 Ir\n0.504742 0.165899 0.672516 Ir\n0.995258 0.665899 0.672516 Ir\n0.495258 0.834101 0.327484 Ir\n0.484938 0.700059 0.427995 O\n0.984938 0.799941 0.572005 O\n0.515062 0.299941 0.572005 O\n0.015062 0.200059 0.427995 O\n0.514112 0.654465 0.883241 O\n0.014112 0.845535 0.116759 O\n0.485888 0.345535 0.116759 O\n0.985888 0.154465 0.883241 O\n0.768897 0.126107 0.093908 O\n0.268897 0.373893 0.906092 O\n0.231103 0.873893 0.906092 O\n0.731103 0.626107 0.093908 O\n0.198518 0.603380 0.070173 O\n0.698518 0.896620 0.929827 O\n0.801482 0.396620 0.929827 O\n0.301482 0.103380 0.070173 O\n0.693712 0.946187 0.406616 O\n0.193712 0.553813 0.593384 O\n0.306288 0.053813 0.593384 O\n0.806288 0.446187 0.406616 O\n0.712997 0.289075 0.750302 O\n0.212997 0.210925 0.249698 O\n0.287003 0.710925 0.249698 O\n0.787003 0.789075 0.750302 O\n0.285096 0.763512 0.723324 O\n0.785096 0.736488 0.276676 O\n0.714904 0.236488 0.276676 O\n0.214904 0.263512 0.723324 O\n0.273758 0.419739 0.382225 O\n0.773758 0.080261 0.617775 O\n0.726242 0.580261 0.617775 O\n0.226242 0.919739 0.382225 O\n0.986596 0.475981 0.224178 O\n0.486596 0.024019 0.775822 O\n0.013404 0.524019 0.775822 O\n0.513404 0.975981 0.224178 O\n",
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"formula_full": "Sr12 Ca4 Ir8 O36",
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{
"id": "mp-1198817",
"created_at": "2022-09-04T14:41:25.947738Z",
"structure_string": "Gd8 Si6 S24\n1.0\n6.076405 -9.499931 0.000000\n6.076405 9.499931 0.000000\n-8.775911 0.000000 7.082002\nGd Si S\n8 6 24\ndirect\n0.501430 0.501430 0.501430 Gd\n0.001430 0.001430 0.001430 Gd\n0.528845 0.069491 0.293394 Gd\n0.069491 0.293394 0.528845 Gd\n0.293394 0.528845 0.069491 Gd\n0.793394 0.569491 0.028845 Gd\n0.569491 0.028845 0.793394 Gd\n0.028845 0.793394 0.569491 Gd\n0.532428 0.359243 0.146280 Si\n0.359243 0.146280 0.532428 Si\n0.146280 0.532428 0.359243 Si\n0.646280 0.859243 0.032428 Si\n0.859243 0.032428 0.646280 Si\n0.032428 0.646280 0.859243 Si\n0.717091 0.111004 0.186602 S\n0.111004 0.186602 0.717091 S\n0.186602 0.717091 0.111004 S\n0.686602 0.611004 0.217091 S\n0.611004 0.217091 0.686602 S\n0.217091 0.686602 0.611004 S\n0.315554 0.314309 0.128471 S\n0.314309 0.128471 0.315554 S\n0.128471 0.315554 0.314309 S\n0.628471 0.814309 0.815554 S\n0.814309 0.815554 0.628471 S\n0.815554 0.628471 0.814309 S\n0.701458 0.413756 0.382435 S\n0.413756 0.382435 0.701458 S\n0.382435 0.701458 0.413756 S\n0.882435 0.913756 0.201458 S\n0.913756 0.201458 0.882435 S\n0.201458 0.882435 0.913756 S\n0.379874 0.646893 0.918444 S\n0.646893 0.918444 0.379874 S\n0.918444 0.379874 0.646893 S\n0.418444 0.146893 0.879874 S\n0.146893 0.879874 0.418444 S\n0.879874 0.418444 0.146893 S\n",
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},
{
"id": "mp-560550",
"created_at": "2022-09-04T14:48:23.156360Z",
"structure_string": "Ba4 Bi8 B16 O40\n1.0\n6.480267 0.000000 0.000000\n0.000000 10.277322 0.000000\n0.000000 2.857434 12.276967\nBa Bi B O\n4 8 16 40\ndirect\n0.406145 0.872077 0.377082 Ba\n0.093855 0.872077 0.877082 Ba\n0.593855 0.127923 0.622918 Ba\n0.906145 0.127923 0.122918 Ba\n0.850101 0.727784 0.628583 Bi\n0.325905 0.517454 0.617937 Bi\n0.149899 0.272216 0.371417 Bi\n0.174095 0.517454 0.117937 Bi\n0.649899 0.727784 0.128583 Bi\n0.674095 0.482546 0.382063 Bi\n0.825905 0.482546 0.882063 Bi\n0.350101 0.272216 0.871417 Bi\n0.085061 0.216380 0.671927 B\n0.798244 0.388116 0.668932 B\n0.872200 0.197179 0.840620 B\n0.627800 0.197179 0.340620 B\n0.110464 0.993824 0.604402 B\n0.414939 0.216380 0.171927 B\n0.585061 0.783620 0.828073 B\n0.701756 0.388116 0.168932 B\n0.914939 0.783620 0.328073 B\n0.201756 0.611884 0.331068 B\n0.298244 0.611884 0.831068 B\n0.127800 0.802821 0.159380 B\n0.389536 0.993824 0.104402 B\n0.889536 0.006176 0.395598 B\n0.610464 0.006176 0.895598 B\n0.372200 0.802821 0.659380 B\n0.092714 0.503123 0.293234 O\n0.335108 0.126308 0.100212 O\n0.783884 0.290445 0.274253 O\n0.234031 0.911068 0.077832 O\n0.419384 0.054202 0.864554 O\n0.080616 0.054202 0.364554 O\n0.592714 0.496877 0.206766 O\n0.734031 0.088932 0.422168 O\n0.283884 0.709555 0.225747 O\n0.371667 0.562390 0.406944 O\n0.871667 0.437610 0.093056 O\n0.773622 0.712984 0.799708 O\n0.835108 0.873692 0.399788 O\n0.063924 0.687869 0.389039 O\n0.919384 0.945798 0.635446 O\n0.726378 0.712984 0.299708 O\n0.907286 0.496877 0.706766 O\n0.502760 0.727871 0.595651 O\n0.164892 0.126308 0.600212 O\n0.273622 0.287016 0.700292 O\n0.716116 0.290445 0.774253 O\n0.993471 0.132811 0.769938 O\n0.216116 0.709555 0.725747 O\n0.997240 0.727871 0.095651 O\n0.628333 0.437610 0.593056 O\n0.664892 0.873692 0.899788 O\n0.128333 0.562390 0.906944 O\n0.265969 0.911068 0.577832 O\n0.493471 0.867189 0.730062 O\n0.226378 0.287016 0.200292 O\n0.765969 0.088932 0.922168 O\n0.497240 0.272129 0.404349 O\n0.006529 0.867189 0.230062 O\n0.580616 0.945798 0.135446 O\n0.436076 0.687869 0.889039 O\n0.407286 0.503123 0.793234 O\n0.563924 0.312131 0.110961 O\n0.936076 0.312131 0.610961 O\n0.506529 0.132811 0.269938 O\n0.002760 0.272129 0.904349 O\n",
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"formula_full": "Ba4 Bi8 B16 O40",
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{
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"id": "mp-556414",
"created_at": "2022-09-04T14:43:39.590970Z",
"structure_string": "Cs4 Tm4 Se4 Cl8 O12\n1.0\n6.973320 0.000000 0.000000\n0.000000 6.640264 0.000000\n0.000000 4.006355 17.660024\nCs Tm Se Cl O\n4 4 4 8 12\ndirect\n0.210439 0.753460 0.053945 Cs\n0.710439 0.246540 0.446055 Cs\n0.789561 0.246540 0.946055 Cs\n0.289561 0.753460 0.553945 Cs\n0.821381 0.862465 0.757665 Tm\n0.678619 0.862465 0.257665 Tm\n0.178619 0.137535 0.242335 Tm\n0.321381 0.137535 0.742335 Tm\n0.183040 0.637249 0.292295 Se\n0.683040 0.362751 0.207705 Se\n0.316960 0.637249 0.792295 Se\n0.816960 0.362751 0.707705 Se\n0.688383 0.873438 0.111926 Cl\n0.188383 0.126562 0.388074 Cl\n0.811617 0.873438 0.611926 Cl\n0.311617 0.126562 0.888074 Cl\n0.160975 0.227653 0.093354 Cl\n0.660975 0.772347 0.406646 Cl\n0.839025 0.772347 0.906646 Cl\n0.339025 0.227653 0.593354 Cl\n0.825000 0.511632 0.772895 O\n0.001612 0.819379 0.264021 O\n0.175000 0.488368 0.227105 O\n0.998388 0.180621 0.735979 O\n0.644614 0.176016 0.744242 O\n0.501612 0.180621 0.235979 O\n0.355386 0.823984 0.255758 O\n0.855386 0.176016 0.244242 O\n0.144614 0.823984 0.755758 O\n0.498388 0.819379 0.764021 O\n0.325000 0.488368 0.727105 O\n0.675000 0.511632 0.272895 O\n",
"nsites": 32,
"nelements": 5,
"elements": [
"Cs",
"Tm",
"Se",
"Cl",
"O"
],
"chemical_system": "Cl-Cs-O-Se-Tm",
"density": 4.05887394644499,
"density_atomic": 0.039132153428787335,
"volume": 817.7418617718951,
"volume_molar": 15.389239365421297,
"formula_full": "Cs4 Tm4 Se4 Cl8 O12",
"formula_reduced": "CsTmSeCl2O3",
"formula_anonymous": "ABCD2E3",
"energy": -187.95902611,
"energy_per_atom": -5.8737195659375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -174.80302611,
"band_gap": 4.227,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0032662,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:22.095000Z",
"spacegroup": 14
}
]
}