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{
"id": "mp-557892",
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"structure_string": "Ba2 Li2 B6 S12\n1.0\n4.463776 7.652793 0.000000\n-4.463776 7.652793 0.000000\n0.000000 3.930451 7.457329\nBa Li B S\n2 2 6 12\ndirect\n0.381196 0.137187 0.974967 Ba\n0.137187 0.381196 0.474967 Ba\n0.703676 0.498890 0.931140 Li\n0.498890 0.703676 0.431140 Li\n0.756256 0.842758 0.546936 B\n0.842758 0.756256 0.046936 B\n0.015904 0.020561 0.449408 B\n0.020561 0.015904 0.949408 B\n0.613887 0.244902 0.523017 B\n0.244902 0.613887 0.023017 B\n0.436635 0.420904 0.080374 S\n0.838191 0.245112 0.439937 S\n0.813177 0.986577 0.005772 S\n0.055338 0.560694 0.061403 S\n0.721458 0.647878 0.585315 S\n0.420904 0.436635 0.580374 S\n0.560694 0.055338 0.561403 S\n0.986577 0.813177 0.505772 S\n0.237493 0.006526 0.405232 S\n0.006526 0.237493 0.905232 S\n0.647878 0.721458 0.085315 S\n0.245112 0.838191 0.939937 S\n",
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{
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"nsites": 24,
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"volume": 348.1465319111412,
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"formula_full": "Ba2 H4 Cl4 O14",
"formula_reduced": "BaH2Cl2O7",
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{
"id": "mp-1074263",
"created_at": "2022-09-04T14:48:29.593368Z",
"structure_string": "Mg16 Si12\n1.0\n6.366518 0.000000 0.000000\n1.371726 6.949854 0.000000\n0.388602 0.417176 12.400527\nMg Si\n16 12\ndirect\n0.673513 0.063449 0.066838 Mg\n0.624998 0.581415 0.101759 Mg\n0.099319 0.179441 0.601115 Mg\n0.090197 0.446874 0.800473 Mg\n0.103713 0.057095 0.161656 Mg\n0.082874 0.644326 0.067158 Mg\n0.588935 0.139368 0.567223 Mg\n0.381912 0.744803 0.632111 Mg\n0.293078 0.108112 0.376322 Mg\n0.373213 0.692500 0.300913 Mg\n0.869137 0.125673 0.823068 Mg\n0.847670 0.786947 0.674517 Mg\n0.996708 0.486391 0.315322 Mg\n0.719918 0.198460 0.314706 Mg\n0.538196 0.509217 0.864261 Mg\n0.426311 0.062415 0.792872 Mg\n0.704442 0.834609 0.428997 Si\n0.267862 0.487586 0.486108 Si\n0.352230 0.874896 0.988480 Si\n0.913462 0.323901 0.997579 Si\n0.362273 0.338968 0.186219 Si\n0.782823 0.817887 0.232584 Si\n0.744584 0.428493 0.668268 Si\n0.165322 0.795107 0.834758 Si\n0.655252 0.493716 0.475792 Si\n0.067386 0.855764 0.478402 Si\n0.298545 0.265586 0.992750 Si\n0.757080 0.800164 0.905621 Si\n",
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{
"id": "mp-1112622",
"created_at": "2022-09-04T14:48:29.592412Z",
"structure_string": "Cs2 Sc1 Ag1 Cl6\n1.0\n0.000000 5.300767 5.300767\n5.300767 0.000000 5.300767\n5.300767 5.300767 0.000000\nCs Sc Ag Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.000000 0.000000 0.000000 Sc\n0.500000 0.500000 0.500000 Ag\n0.763047 0.236953 0.236953 Cl\n0.236953 0.236953 0.763047 Cl\n0.236953 0.763047 0.763047 Cl\n0.236953 0.763047 0.236953 Cl\n0.763047 0.236953 0.763047 Cl\n0.763047 0.763047 0.236953 Cl\n",
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"formula_full": "Cs2 Sc1 Ag1 Cl6",
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"formula_anonymous": "ABC2D6",
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"updated_at": "2021-11-28T01:39:57.144000Z",
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{
"id": "mp-1184141",
"created_at": "2022-09-04T14:48:29.589818Z",
"structure_string": "Dy3 Lu1\n1.0\n-2.487521 2.487521 4.994530\n2.487521 -2.487521 4.994530\n2.487521 2.487521 -4.994530\nDy Lu\n3 1\ndirect\n0.750000 0.250000 0.500000 Dy\n0.250000 0.750000 0.500000 Dy\n0.500000 0.500000 0.000000 Dy\n0.000000 0.000000 0.000000 Lu\n",
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{
"id": "mp-1331972",
"created_at": "2022-09-04T14:48:29.587932Z",
"structure_string": "Ca6 Mo12 O24\n1.0\n6.443263 0.000000 0.000000\n-3.204349 5.698100 0.000000\n-0.523806 -0.696956 16.115636\nCa Mo O\n6 12 24\ndirect\n0.168302 0.344659 0.044883 Ca\n0.837678 0.665960 0.330115 Ca\n0.168263 0.850221 0.166852 Ca\n0.169360 0.332082 0.667365 Ca\n0.515772 0.488703 0.499859 Ca\n0.814745 0.162377 0.831688 Ca\n0.669476 0.845520 0.166495 Mo\n0.500585 0.969464 0.370745 Mo\n0.491202 0.998366 0.004202 Mo\n0.666953 0.339711 0.164653 Mo\n0.011834 0.498273 0.497071 Mo\n0.812138 0.680857 0.700165 Mo\n0.023474 0.005931 0.500337 Mo\n0.316589 0.160270 0.835571 Mo\n0.176908 0.360872 0.296247 Mo\n0.307289 0.650317 0.834366 Mo\n0.525854 0.981081 0.628108 Mo\n0.813145 0.658891 0.955545 Mo\n0.365643 0.719183 0.082859 O\n0.535650 0.031063 0.245078 O\n0.357787 0.158212 0.083546 O\n0.791606 0.147704 0.089640 O\n0.698963 0.345572 0.411447 O\n0.512029 0.521603 0.230704 O\n0.885498 0.692114 0.570579 O\n0.000305 0.512083 0.234577 O\n0.691153 0.837749 0.422861 O\n0.802279 0.653786 0.081954 O\n0.178329 0.828063 0.424603 O\n0.987207 0.000546 0.249943 O\n0.006262 0.015483 0.757745 O\n0.858442 0.178124 0.566052 O\n0.345273 0.166853 0.582888 O\n0.989979 0.491156 0.756238 O\n0.174621 0.341203 0.906161 O\n0.148501 0.305672 0.423855 O\n0.483501 0.487526 0.773465 O\n0.325316 0.639792 0.579501 O\n0.154926 0.830648 0.918853 O\n0.635907 0.823086 0.923158 O\n0.445096 0.963783 0.763554 O\n0.636162 0.315441 0.926472 O\n",
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{
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"structure_string": "Co6 B14 O26 F2\n1.0\n7.497127 -4.283089 0.000000\n7.497127 4.283089 0.000000\n5.050210 0.000000 7.003367\nCo B O F\n6 14 26 2\ndirect\n0.967377 0.966303 0.546454 Co\n0.546454 0.967377 0.966303 Co\n0.966303 0.546454 0.967377 Co\n0.046454 0.466303 0.467377 Co\n0.467377 0.046454 0.466303 Co\n0.466303 0.467377 0.046454 Co\n0.749578 0.257014 0.751184 B\n0.751184 0.749578 0.257014 B\n0.257014 0.751184 0.749578 B\n0.251184 0.757014 0.249578 B\n0.249578 0.251184 0.757014 B\n0.757014 0.249578 0.251184 B\n0.576707 0.269434 0.576875 B\n0.576875 0.576707 0.269434 B\n0.269434 0.576875 0.576707 B\n0.076875 0.769434 0.076707 B\n0.076707 0.076875 0.769434 B\n0.769434 0.076707 0.076875 B\n0.605799 0.605799 0.605799 B\n0.105799 0.105799 0.105799 B\n0.491653 0.491653 0.491653 O\n0.991653 0.991653 0.991653 O\n0.447915 0.770147 0.607148 O\n0.607148 0.447915 0.770147 O\n0.770147 0.607148 0.447915 O\n0.107148 0.270147 0.947915 O\n0.947915 0.107148 0.270147 O\n0.270147 0.947915 0.107148 O\n0.758383 0.438988 0.201505 O\n0.201505 0.758383 0.438988 O\n0.438988 0.201505 0.758383 O\n0.701505 0.938988 0.258383 O\n0.258383 0.701505 0.938988 O\n0.938988 0.258383 0.701505 O\n0.614704 0.192090 0.439285 O\n0.439285 0.614704 0.192090 O\n0.192090 0.439285 0.614704 O\n0.939285 0.692090 0.114704 O\n0.114704 0.939285 0.692090 O\n0.692090 0.114704 0.939285 O\n0.215709 0.603762 0.753377 O\n0.753377 0.215709 0.603762 O\n0.603762 0.753377 0.215709 O\n0.253377 0.103762 0.715709 O\n0.715709 0.253377 0.103762 O\n0.103762 0.715709 0.253377 O\n0.796407 0.796407 0.796407 F\n0.296407 0.296407 0.296407 F\n",
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{
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"structure_string": "Ce18 Sb10 O10\n1.0\n10.197277 0.000000 0.000000\n0.000000 10.197277 0.000000\n0.000000 0.000000 9.180177\nCe Sb O\n18 10 10\ndirect\n0.500000 0.000000 0.670272 Ce\n0.000000 0.500000 0.329728 Ce\n0.103777 0.203220 0.656323 Ce\n0.896223 0.796780 0.656323 Ce\n0.296780 0.603777 0.656323 Ce\n0.703220 0.396223 0.656323 Ce\n0.396223 0.296780 0.343677 Ce\n0.603777 0.703220 0.343677 Ce\n0.203220 0.896223 0.343677 Ce\n0.796780 0.103777 0.343677 Ce\n0.726508 0.919602 0.000891 Ce\n0.273492 0.080398 0.000891 Ce\n0.580398 0.226508 0.000891 Ce\n0.419602 0.773492 0.000891 Ce\n0.773492 0.580398 0.999109 Ce\n0.226508 0.419602 0.999109 Ce\n0.919602 0.273492 0.999109 Ce\n0.080398 0.726508 0.999109 Ce\n0.500000 0.000000 0.308031 Sb\n0.000000 0.500000 0.691969 Sb\n0.402744 0.303057 0.701570 Sb\n0.597256 0.696943 0.701570 Sb\n0.196943 0.902744 0.701570 Sb\n0.803057 0.097256 0.701570 Sb\n0.097256 0.196943 0.298430 Sb\n0.902744 0.803057 0.298430 Sb\n0.303057 0.597256 0.298430 Sb\n0.696943 0.402744 0.298430 Sb\n0.500000 0.000000 0.923805 O\n0.000000 0.500000 0.076195 O\n0.777168 0.122284 0.093956 O\n0.222832 0.877716 0.093956 O\n0.377716 0.277168 0.093956 O\n0.622284 0.722832 0.093956 O\n0.722832 0.377716 0.906044 O\n0.277168 0.622284 0.906044 O\n0.122284 0.222832 0.906044 O\n0.877716 0.777168 0.906044 O\n",
"nsites": 38,
"nelements": 3,
"elements": [
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"Sb",
"O"
],
"chemical_system": "Ce-O-Sb",
"density": 6.78357769005937,
"density_atomic": 0.039807427102054066,
"volume": 954.5957316603161,
"volume_molar": 15.128183855141085,
"formula_full": "Ce18 Sb10 O10",
"formula_reduced": "Ce9(SbO)5",
"formula_anonymous": "A5B5C9",
"energy": -283.69624126,
"energy_per_atom": -7.465690559473685,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -274.90624126,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.1675044,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:52.689000Z",
"spacegroup": 85
},
{
"id": "mp-753252",
"created_at": "2022-09-04T14:48:29.575267Z",
"structure_string": "Li8 Mn4 O4 F12\n1.0\n0.006097 0.000004 5.274601\n0.000004 5.826115 0.000004\n-9.846287 -0.000006 -0.118185\nLi Mn O F\n8 4 4 12\ndirect\n0.756305 0.649946 0.315835 Li\n0.756302 0.149946 0.815833 Li\n0.743694 0.649947 0.684164 Li\n0.743697 0.149946 0.184167 Li\n0.277204 0.365771 0.293505 Li\n0.277209 0.865777 0.793504 Li\n0.222796 0.365771 0.706495 Li\n0.222790 0.865776 0.206495 Li\n0.750000 0.113727 0.500000 Mn\n0.249991 0.866679 0.500001 Mn\n0.750007 0.613705 0.999998 Mn\n0.250011 0.366680 0.000007 Mn\n0.942548 0.390999 0.096971 O\n0.942558 0.891019 0.596974 O\n0.557453 0.390999 0.903029 O\n0.557444 0.891017 0.403027 O\n0.875399 0.852278 0.131159 F\n0.875376 0.352257 0.631185 F\n0.624599 0.852280 0.868839 F\n0.624622 0.352255 0.368815 F\n0.386658 0.639989 0.640331 F\n0.386654 0.139960 0.140303 F\n0.113341 0.639989 0.359667 F\n0.113346 0.139958 0.859695 F\n0.416642 0.610845 0.134786 F\n0.416658 0.110819 0.634806 F\n0.083355 0.610843 0.865214 F\n0.083340 0.110816 0.365194 F\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Mn",
"O",
"F"
],
"chemical_system": "F-Li-Mn-O",
"density": 3.1131143257312943,
"density_atomic": 0.09253859491192234,
"volume": 302.57645500939606,
"volume_molar": 6.507707152601393,
"formula_full": "Li8 Mn4 O4 F12",
"formula_reduced": "Li2MnOF3",
"formula_anonymous": "ABC2D3",
"energy": -172.15556779,
"energy_per_atom": -6.148413135357143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -157.19156779,
"band_gap": 1.2659,
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"is_magnetic": true,
"total_magnetization": 4.1e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:45.330000Z",
"spacegroup": 5
},
{
"id": "mp-1340405",
"created_at": "2022-09-04T14:48:29.574067Z",
"structure_string": "Ca3 Mn2 Ir2 O12\n1.0\n5.370891 0.000000 0.000000\n-0.095685 5.505330 0.000000\n-0.009498 -0.008287 7.708221\nCa Mn Ir O\n3 2 2 12\ndirect\n0.009362 0.947903 0.249440 Ca\n0.482781 0.444835 0.250850 Ca\n0.987968 0.052130 0.750890 Ca\n0.996761 0.499480 0.992634 Mn\n0.501291 0.989529 0.506977 Mn\n0.997422 0.500108 0.506813 Ir\n0.501310 0.993828 0.993569 Ir\n0.091939 0.482479 0.744530 O\n0.207554 0.197948 0.043083 O\n0.197060 0.208444 0.456257 O\n0.293245 0.710518 0.054464 O\n0.285528 0.708313 0.444290 O\n0.409444 0.966847 0.754720 O\n0.582963 0.023701 0.245366 O\n0.708829 0.293671 0.547295 O\n0.701037 0.289206 0.953415 O\n0.805288 0.810604 0.964888 O\n0.816450 0.803325 0.535432 O\n0.908673 0.515819 0.254945 O\n",
"nsites": 19,
"nelements": 4,
"elements": [
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"Mn",
"Ir",
"O"
],
"chemical_system": "Ca-Ir-Mn-O",
"density": 5.87610409750956,
"density_atomic": 0.08336231144356464,
"volume": 227.92074345086738,
"volume_molar": 7.224056837815639,
"formula_full": "Ca3 Mn2 Ir2 O12",
"formula_reduced": "Ca3Mn2(IrO6)2",
"formula_anonymous": "A2B2C3D12",
"energy": -140.66204061000002,
"energy_per_atom": -7.403265295263159,
"energy_above_hull": null,
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"energy_uncorrected": -129.08204061,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:39:43.491000Z",
"spacegroup": 1
}
]
}