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{
"id": "mp-1235506",
"created_at": "2022-09-04T14:40:22.141435Z",
"structure_string": "K2 Li1 S2 O4 F2\n1.0\n4.362049 -0.508005 -1.196641\n-0.715801 6.421283 -0.094304\n0.543520 -0.128789 7.631979\nK Li S O F\n2 1 2 4 2\ndirect\n0.738930 0.705380 0.349835 K\n0.394614 0.187705 0.622005 K\n0.353177 0.049124 0.133173 Li\n0.019725 0.334046 0.129851 S\n0.877945 0.789189 0.827421 S\n0.825885 0.934693 0.685386 O\n0.138037 0.406215 0.327222 O\n0.669281 0.271785 0.080709 O\n0.204032 0.843805 0.921974 O\n0.304248 0.933632 0.335553 F\n0.876904 0.554843 0.688724 F\n",
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"formula_full": "K2 Li1 S2 O4 F2",
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"spacegroup": 1
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{
"id": "mp-28124",
"created_at": "2022-09-04T14:40:08.469323Z",
"structure_string": "H16 N2 F10\n1.0\n-3.187299 3.187299 6.875030\n3.187299 -3.187299 6.875030\n3.187299 3.187299 -6.875030\nH N F\n16 2 10\ndirect\n0.138836 0.135161 0.188312 H\n0.700524 0.388836 0.503675 H\n0.885161 0.196849 0.496325 H\n0.946849 0.950524 0.811688 H\n0.611164 0.114839 0.311688 H\n0.049476 0.861164 0.996325 H\n0.864839 0.053151 0.003675 H\n0.803151 0.299476 0.688312 H\n0.684542 0.705136 0.268016 H\n0.166525 0.934542 0.479406 H\n0.455136 0.687119 0.520594 H\n0.437120 0.416525 0.731984 H\n0.312881 0.833475 0.768016 H\n0.294864 0.562881 0.979406 H\n0.583475 0.315458 0.020594 H\n0.065458 0.544864 0.231984 H\n0.000000 0.000000 0.000000 N\n0.750000 0.250000 0.500000 N\n0.806928 0.843817 0.448710 F\n0.108218 0.056928 0.463111 F\n0.593817 0.645107 0.536889 F\n0.395107 0.358218 0.551290 F\n0.943072 0.406183 0.051290 F\n0.641782 0.193072 0.036889 F\n0.156183 0.604893 0.963111 F\n0.354893 0.891782 0.948710 F\n0.500000 0.500000 0.000000 F\n0.250000 0.750000 0.500000 F\n",
"nsites": 28,
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"elements": [
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"F"
],
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"volume": 279.3702792385173,
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"formula_full": "H16 N2 F10",
"formula_reduced": "H8NF5",
"formula_anonymous": "AB5C8",
"energy": -132.54327192,
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"updated_at": "2021-11-28T01:34:55.936000Z",
"spacegroup": 88
},
{
"id": "mp-1209683",
"created_at": "2022-09-04T14:40:24.579391Z",
"structure_string": "Rb8 Ca8 Be12 F48\n1.0\n10.711930 0.000000 0.000000\n0.000000 10.711930 0.000000\n0.000000 0.000000 10.711930\nRb Ca Be F\n8 8 12 48\ndirect\n0.049421 0.049421 0.049421 Rb\n0.450579 0.950579 0.549421 Rb\n0.950579 0.549421 0.450579 Rb\n0.549421 0.450579 0.950579 Rb\n0.815423 0.815423 0.815423 Rb\n0.684577 0.184577 0.315423 Rb\n0.184577 0.315423 0.684577 Rb\n0.315423 0.684577 0.184577 Rb\n0.333483 0.333483 0.333483 Ca\n0.166517 0.666517 0.833483 Ca\n0.666517 0.833483 0.166517 Ca\n0.833483 0.166517 0.666517 Ca\n0.596467 0.596467 0.596467 Ca\n0.903533 0.403533 0.096467 Ca\n0.403533 0.096467 0.903533 Ca\n0.096467 0.903533 0.403533 Ca\n0.017038 0.216871 0.375542 Be\n0.482962 0.783129 0.875542 Be\n0.982962 0.716871 0.124458 Be\n0.375542 0.017038 0.216871 Be\n0.517038 0.283129 0.624458 Be\n0.875542 0.482962 0.783129 Be\n0.124458 0.982962 0.716871 Be\n0.624458 0.517038 0.283129 Be\n0.216871 0.375542 0.017038 Be\n0.716871 0.124458 0.982962 Be\n0.283129 0.624458 0.517038 Be\n0.783129 0.875542 0.482962 Be\n0.009725 0.079782 0.326161 F\n0.490275 0.920218 0.826161 F\n0.990275 0.579782 0.173839 F\n0.326161 0.009725 0.079782 F\n0.509725 0.420218 0.673839 F\n0.826161 0.490275 0.920218 F\n0.173839 0.990275 0.579782 F\n0.673839 0.509725 0.420218 F\n0.079782 0.326161 0.009725 F\n0.579782 0.173839 0.990275 F\n0.420218 0.673839 0.509725 F\n0.920218 0.826161 0.490275 F\n0.264768 0.501532 0.440343 F\n0.235232 0.498468 0.940343 F\n0.735232 0.001532 0.059657 F\n0.440343 0.264768 0.501532 F\n0.764768 0.998468 0.559657 F\n0.940343 0.235232 0.498468 F\n0.059657 0.735232 0.001532 F\n0.559657 0.764768 0.998468 F\n0.501532 0.440343 0.264768 F\n0.001532 0.059657 0.735232 F\n0.998468 0.559657 0.764768 F\n0.498468 0.940343 0.235232 F\n0.044359 0.804530 0.223831 F\n0.455641 0.195470 0.723831 F\n0.955641 0.304530 0.276169 F\n0.223831 0.044359 0.804530 F\n0.544359 0.695470 0.776169 F\n0.723831 0.455641 0.195470 F\n0.276169 0.955641 0.304530 F\n0.776169 0.544359 0.695470 F\n0.804530 0.223831 0.044359 F\n0.304530 0.276169 0.955641 F\n0.695470 0.776169 0.544359 F\n0.195470 0.723831 0.455641 F\n0.154310 0.253568 0.405215 F\n0.345690 0.746432 0.905215 F\n0.845690 0.753568 0.094785 F\n0.405215 0.154310 0.253568 F\n0.654310 0.246432 0.594785 F\n0.905215 0.345690 0.746432 F\n0.094785 0.845690 0.753568 F\n0.594785 0.654310 0.246432 F\n0.253568 0.405215 0.154310 F\n0.753568 0.094785 0.845690 F\n0.246432 0.594785 0.654310 F\n0.746432 0.905215 0.345690 F\n",
"nsites": 76,
"nelements": 4,
"elements": [
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"Be",
"F"
],
"chemical_system": "Be-Ca-F-Rb",
"density": 2.7349535687881494,
"density_atomic": 0.061831589965145206,
"volume": 1229.1451674272262,
"volume_molar": 9.739585806211213,
"formula_full": "Rb8 Ca8 Be12 F48",
"formula_reduced": "Rb2Ca2Be3F12",
"formula_anonymous": "A2B2C3D12",
"energy": -441.49653836,
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"band_gap": 6.822900000000001,
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"updated_at": "2021-11-28T01:34:55.933000Z",
"spacegroup": 198
},
{
"id": "mp-1516784",
"created_at": "2022-09-04T14:40:15.031690Z",
"structure_string": "Sr4 Ce2 Bi2 O12\n1.0\n6.032168 -0.004220 0.000477\n0.004271 6.229380 -0.003397\n0.013213 0.007134 8.656554\nSr Ce Bi O\n4 2 2 12\ndirect\n0.513689 0.550652 0.250068 Sr\n0.986400 0.050687 0.250050 Sr\n0.486311 0.449348 0.749932 Sr\n0.013600 0.949313 0.749950 Sr\n0.500000 -0.000000 -0.000000 Ce\n0.000000 0.500000 0.500000 Ce\n0.000000 0.500000 -0.000000 Bi\n0.500000 -0.000000 0.500000 Bi\n0.200276 0.199866 0.945613 O\n0.299522 0.699684 0.554521 O\n0.799724 0.800134 0.054387 O\n0.700478 0.300316 0.445479 O\n0.302003 0.702368 0.943408 O\n0.197870 0.202624 0.556724 O\n0.697997 0.297632 0.056592 O\n0.802130 0.797376 0.443276 O\n0.396355 0.957939 0.248953 O\n0.103541 0.457976 0.250832 O\n0.603645 0.042061 0.751047 O\n0.896459 0.542024 0.749168 O\n",
"nsites": 20,
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"elements": [
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"Bi",
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],
"chemical_system": "Bi-Ce-O-Sr",
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"density_atomic": 0.06148459960231615,
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"formula_full": "Sr4 Ce2 Bi2 O12",
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"energy": -144.09049423,
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"updated_at": "2021-11-28T01:34:55.930000Z",
"spacegroup": 14
},
{
"id": "mp-1046744",
"created_at": "2022-09-04T14:40:27.510024Z",
"structure_string": "Mg4 Nb4 Co2 O16\n1.0\n3.018535 9.570348 0.000000\n-3.018535 9.570348 0.000000\n0.000000 0.007060 5.201256\nMg Nb Co O\n4 4 2 16\ndirect\n0.585988 0.870756 0.245947 Mg\n0.129244 0.414012 0.254053 Mg\n0.414012 0.129244 0.754053 Mg\n0.870756 0.585988 0.745947 Mg\n0.716196 0.052975 0.256722 Nb\n0.947025 0.283804 0.243278 Nb\n0.283804 0.947025 0.743278 Nb\n0.052975 0.716196 0.756722 Nb\n0.352734 0.647266 0.250000 Co\n0.647266 0.352734 0.750000 Co\n0.815913 0.042708 0.917657 O\n0.957292 0.184087 0.582343 O\n0.184087 0.957292 0.082343 O\n0.042708 0.815913 0.417657 O\n0.569515 0.315303 0.414474 O\n0.684697 0.430485 0.085526 O\n0.430485 0.684697 0.585526 O\n0.315303 0.569515 0.914474 O\n0.707741 0.917335 0.541036 O\n0.082665 0.292259 0.958964 O\n0.163633 0.454650 0.615418 O\n0.545350 0.836367 0.884582 O\n0.836367 0.545350 0.384582 O\n0.454650 0.163633 0.115418 O\n0.917335 0.707741 0.041036 O\n0.292259 0.082665 0.458964 O\n",
"nsites": 26,
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],
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"density": 4.656516117656752,
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"volume": 300.51224389903723,
"volume_molar": 6.96048858793636,
"formula_full": "Mg4 Nb4 Co2 O16",
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"energy": -213.08830254,
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"spacegroup": 15
},
{
"id": "mp-1198320",
"created_at": "2022-09-04T14:40:09.689578Z",
"structure_string": "Y4 Cu10 Ni24\n1.0\n0.000000 0.000000 -8.132695\n-4.169656 -7.204627 0.000000\n-4.169656 7.204627 0.000000\nY Cu Ni\n4 10 24\ndirect\n0.750000 0.999642 0.000358 Y\n0.250000 0.000358 0.999642 Y\n0.250000 0.666339 0.333661 Y\n0.750000 0.333661 0.666339 Y\n0.605043 0.666691 0.333309 Cu\n0.394957 0.333309 0.666691 Cu\n0.105043 0.333309 0.666691 Cu\n0.894957 0.666691 0.333309 Cu\n0.500000 0.500000 0.000000 Cu\n0.500000 0.500000 0.500000 Cu\n0.500000 0.000000 0.500000 Cu\n0.000000 0.500000 0.000000 Cu\n0.000000 0.500000 0.500000 Cu\n0.000000 0.000000 0.500000 Cu\n0.750000 0.674048 0.038014 Ni\n0.750000 0.363956 0.326014 Ni\n0.750000 0.962049 0.636317 Ni\n0.750000 0.363683 0.037951 Ni\n0.750000 0.961986 0.325952 Ni\n0.750000 0.673986 0.636044 Ni\n0.250000 0.325952 0.961986 Ni\n0.250000 0.636044 0.673986 Ni\n0.250000 0.037951 0.363683 Ni\n0.250000 0.636317 0.962049 Ni\n0.250000 0.038014 0.674048 Ni\n0.250000 0.326014 0.363956 Ni\n0.481757 0.835699 0.671519 Ni\n0.481855 0.835776 0.164224 Ni\n0.481757 0.328481 0.164301 Ni\n0.518243 0.164301 0.328481 Ni\n0.518145 0.164224 0.835776 Ni\n0.518243 0.671519 0.835699 Ni\n0.981757 0.164301 0.328481 Ni\n0.981855 0.164224 0.835776 Ni\n0.981757 0.671519 0.835699 Ni\n0.018243 0.835699 0.671519 Ni\n0.018145 0.835776 0.164224 Ni\n0.018243 0.328481 0.164301 Ni\n",
"nsites": 38,
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"volume": 488.625591383862,
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"formula_full": "Y4 Cu10 Ni24",
"formula_reduced": "Y2Cu5Ni12",
"formula_anonymous": "A2B5C12",
"energy": -211.830549,
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"spacegroup": 194
},
{
"id": "mp-1179711",
"created_at": "2022-09-04T14:40:16.968869Z",
"structure_string": "Rb2 Sn4 P6 O24\n1.0\n8.482180 -4.228312 0.000000\n8.482180 4.228312 0.000000\n6.374394 0.000000 7.013779\nRb Sn P O\n2 4 6 24\ndirect\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Rb\n0.350227 0.350227 0.350227 Sn\n0.649773 0.649773 0.649773 Sn\n0.844566 0.844566 0.844566 Sn\n0.155434 0.155434 0.155434 Sn\n0.248202 0.962114 0.538188 P\n0.538188 0.248202 0.962114 P\n0.962114 0.538188 0.248202 P\n0.751798 0.037886 0.461812 P\n0.461812 0.751798 0.037886 P\n0.037886 0.461812 0.751798 P\n0.043528 0.968350 0.679225 O\n0.679225 0.043528 0.968350 O\n0.968350 0.679225 0.043528 O\n0.956472 0.031650 0.320775 O\n0.320775 0.956472 0.031650 O\n0.031650 0.320775 0.956472 O\n0.262017 0.126355 0.521198 O\n0.521198 0.262017 0.126355 O\n0.126355 0.521198 0.262017 O\n0.737983 0.873645 0.478802 O\n0.478802 0.737983 0.873645 O\n0.873645 0.478802 0.737983 O\n0.394488 0.771501 0.621133 O\n0.621133 0.394488 0.771501 O\n0.771501 0.621133 0.394488 O\n0.605512 0.228499 0.378867 O\n0.378867 0.605512 0.228499 O\n0.228499 0.378867 0.605512 O\n0.291904 0.973135 0.346106 O\n0.346106 0.291904 0.973135 O\n0.973135 0.346106 0.291904 O\n0.708096 0.026865 0.653894 O\n0.653894 0.708096 0.026865 O\n0.026865 0.653894 0.708096 O\n",
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"formula_full": "Rb2 Sn4 P6 O24",
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"spacegroup": 148
},
{
"id": "mp-580931",
"created_at": "2022-09-04T14:40:12.295169Z",
"structure_string": "Mg4 Zn20\n1.0\n2.521138 9.536974 0.000000\n-2.521138 9.536974 0.000000\n0.000000 3.438240 8.157461\nMg Zn\n4 20\ndirect\n0.280905 0.280905 0.373635 Mg\n0.719095 0.719095 0.626365 Mg\n0.466487 0.466487 0.202128 Mg\n0.533513 0.533513 0.797872 Mg\n0.500000 0.500000 0.500000 Zn\n0.035336 0.035336 0.295405 Zn\n0.210797 0.210797 0.125468 Zn\n0.123145 0.123145 0.711899 Zn\n0.876855 0.876855 0.288101 Zn\n0.122989 0.616147 0.038203 Zn\n0.119103 0.624895 0.540264 Zn\n0.964664 0.964664 0.704595 Zn\n0.746764 0.746764 0.235520 Zn\n0.375105 0.880897 0.459736 Zn\n0.624895 0.119103 0.540264 Zn\n0.880897 0.375105 0.459736 Zn\n0.383853 0.877011 0.961797 Zn\n0.789203 0.789203 0.874532 Zn\n0.616147 0.122989 0.038203 Zn\n0.877011 0.383853 0.961797 Zn\n0.000000 0.000000 0.000000 Zn\n0.387987 0.387987 0.778971 Zn\n0.612013 0.612013 0.221029 Zn\n0.253236 0.253236 0.764480 Zn\n",
"nsites": 24,
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],
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