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{
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"structure_string": "Li4 V4 O4 F12\n1.0\n4.440173 -0.025613 -0.000049\n-0.166395 11.446259 -0.000070\n0.000068 0.000031 4.780455\nLi V O F\n4 4 4 12\ndirect\n0.010869 0.055372 0.253292 Li\n0.989128 0.944628 0.746709 Li\n0.510870 0.555373 0.246707 Li\n0.489130 0.444628 0.753289 Li\n0.030352 0.684843 0.724265 V\n0.969648 0.315156 0.275735 V\n0.469645 0.815156 0.224266 V\n0.530352 0.184843 0.775736 V\n0.740743 0.298325 0.565503 O\n0.759256 0.201675 0.065503 O\n0.240743 0.798325 0.934495 O\n0.259254 0.701675 0.434495 O\n0.747090 0.931536 0.092202 F\n0.237905 0.193529 0.428113 F\n0.252908 0.068464 0.907798 F\n0.259432 0.933128 0.413002 F\n0.240565 0.566871 0.913001 F\n0.247091 0.431536 0.407797 F\n0.262097 0.306471 0.928112 F\n0.737903 0.693529 0.071888 F\n0.759433 0.433129 0.086995 F\n0.752907 0.568464 0.592199 F\n0.740566 0.066871 0.586997 F\n0.762094 0.806472 0.571887 F\n",
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{
"id": "jvasp-117370",
"created_at": "2022-09-04T14:38:27.091519Z",
"updated_at": "2022-09-04T14:38:27.091542Z",
"structure_string": "Sr6 Mg1 Mo3 O14\n1.0\n10.763560 -0.058028 0.000000\n-9.292300 5.432379 0.000000\n-0.000000 -0.000000 5.572007\nSr Mg Mo O\n6 1 3 14\ndirect\n0.494755 0.505245 -0.000000 Sr\n0.994739 0.005260 0.500000 Sr\n0.687906 0.312094 -0.000000 Sr\n0.188324 0.811676 0.500000 Sr\n0.815290 0.184709 0.500000 Sr\n0.315563 0.684437 -0.000000 Sr\n0.399599 0.600401 0.500000 Mg\n0.904563 0.095436 -0.000000 Mo\n0.097223 0.902777 -0.000000 Mo\n0.595529 0.404471 0.500000 Mo\n0.195568 0.804432 -0.000000 O\n0.695757 0.304243 0.500000 O\n0.300741 0.699259 0.500000 O\n0.806720 0.193280 -0.000000 O\n0.845569 0.652217 0.249886 O\n0.347783 0.154431 0.750114 O\n0.149042 0.339222 0.244032 O\n0.845569 0.652217 0.750114 O\n0.660778 0.850958 0.244032 O\n0.149042 0.339222 0.755969 O\n0.501788 0.498212 0.500000 O\n0.660778 0.850958 0.755969 O\n0.347783 0.154431 0.249886 O\n0.999592 0.000408 -0.000000 O\n",
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{
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"updated_at": "2022-09-04T14:38:15.395062Z",
"structure_string": "K4 Nd2 P2 C2 O14\n1.0\n0.000000 5.158188 0.325595\n7.289899 0.000000 0.000000\n0.000000 -1.079775 -9.567859\nK Nd P C O\n4 2 2 2 14\ndirect\n0.144443 0.038237 0.179524 K\n0.144443 0.461763 0.179524 K\n0.855558 0.538238 0.820477 K\n0.855558 0.961763 0.820477 K\n0.743666 0.750000 0.370408 Nd\n0.256336 0.250000 0.629593 Nd\n0.674052 0.250000 0.422301 P\n0.325950 0.750000 0.577700 P\n0.582431 0.750000 0.060295 C\n0.417571 0.250000 0.939706 C\n0.564758 0.250000 0.840628 O\n0.223107 0.925463 0.639688 O\n0.223107 0.574537 0.639688 O\n0.768768 0.250000 0.587368 O\n0.631233 0.750000 0.599290 O\n0.368768 0.250000 0.400710 O\n0.837379 0.750000 0.106965 O\n0.776894 0.425463 0.360312 O\n0.776894 0.074537 0.360312 O\n0.435243 0.750000 0.159373 O\n0.162623 0.250000 0.893036 O\n0.516443 0.250000 0.069172 O\n0.231233 0.750000 0.412632 O\n0.483559 0.750000 0.930828 O\n",
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{
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"updated_at": "2022-09-04T14:38:15.523426Z",
"structure_string": "Ba6 Fe4 Cl4 O10\n1.0\n8.228080 0.000000 -2.909064\n-4.114041 7.125726 -2.909064\n-0.000000 -0.000000 8.727196\nBa Fe Cl O\n6 4 4 10\ndirect\n0.250000 0.652866 0.402866 Ba\n0.402865 0.250000 0.652866 Ba\n0.847135 0.097135 0.750001 Ba\n0.750000 0.847135 0.097136 Ba\n0.652865 0.402865 0.250001 Ba\n0.097135 0.750000 0.847136 Ba\n0.186594 0.186594 0.186594 Fe\n0.313406 0.500000 0.000001 Fe\n0.500000 -0.000000 0.313407 Fe\n0.000000 0.313406 0.500000 Fe\n0.885390 0.500000 0.000001 Cl\n0.500000 0.000000 0.885391 Cl\n0.000000 0.885391 0.500001 Cl\n0.614610 0.614610 0.614611 Cl\n0.500000 0.000000 0.523589 O\n0.250000 0.388998 0.138999 O\n0.388998 0.138998 0.250000 O\n0.000000 0.523588 0.500001 O\n0.750000 0.111002 0.361002 O\n0.523588 0.500000 0.000001 O\n0.138998 0.250000 0.388999 O\n0.976412 0.976412 0.976414 O\n0.111002 0.361002 0.750001 O\n0.361002 0.750000 0.111003 O\n",
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{
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"created_at": "2022-09-04T14:38:15.629302Z",
"updated_at": "2022-09-04T14:38:15.629323Z",
"structure_string": "Na2 Au2 S4 O16\n1.0\n0.000000 4.757402 -0.046228\n8.203422 0.000000 0.000000\n0.000000 -3.895539 -8.316489\nNa Au S O\n2 2 4 16\ndirect\n-0.000000 0.000000 0.500000 Na\n0.000000 0.500000 0.000000 Na\n0.000000 0.000000 0.000000 Au\n-0.000000 0.500000 0.500000 Au\n0.602932 0.213783 0.115778 S\n0.602931 0.286217 0.615778 S\n0.397068 0.786217 0.884222 S\n0.397068 0.713783 0.384222 S\n0.315505 0.615554 0.865705 O\n0.247195 0.288977 0.560467 O\n0.684495 0.115555 0.634296 O\n0.241302 0.890702 0.749171 O\n0.758697 0.390702 0.750830 O\n0.684495 0.384445 0.134296 O\n0.364237 0.855159 0.033646 O\n0.247195 0.211023 0.060467 O\n0.241302 0.609298 0.249171 O\n0.752804 0.711023 0.439534 O\n0.758697 0.109298 0.250830 O\n0.635763 0.144841 0.966354 O\n0.364237 0.644841 0.533646 O\n0.635763 0.355159 0.466354 O\n0.752804 0.788977 0.939534 O\n0.315505 0.884445 0.365705 O\n",
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{
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"created_at": "2022-09-04T14:38:15.643735Z",
"updated_at": "2022-09-04T14:38:15.643764Z",
"structure_string": "Hg4 I4 N4 O12\n1.0\n5.392198 0.000000 0.000000\n-0.000000 7.537444 0.000000\n0.000000 0.000000 12.035426\nHg I N O\n4 4 4 12\ndirect\n0.750000 0.597101 0.271931 Hg\n0.250000 0.902898 0.771931 Hg\n0.250000 0.402899 0.728070 Hg\n0.750000 0.097101 0.228070 Hg\n0.750000 0.882626 0.408927 I\n0.250000 0.617373 0.908928 I\n0.750000 0.382626 0.091073 I\n0.250000 0.117375 0.591073 I\n0.750000 0.058114 0.855034 N\n0.750000 0.558113 0.644966 N\n0.250000 0.441886 0.355034 N\n0.250000 0.941886 0.144966 N\n0.750000 0.925944 0.788170 O\n0.454620 0.377420 0.387589 O\n0.954621 0.622580 0.612411 O\n0.545380 0.122580 0.887590 O\n0.750000 0.425944 0.711830 O\n0.045380 0.877419 0.112411 O\n0.545380 0.622580 0.612411 O\n0.954621 0.122580 0.887590 O\n0.250000 0.074055 0.211830 O\n0.454620 0.877419 0.112411 O\n0.045380 0.377420 0.387589 O\n0.250000 0.574055 0.288170 O\n",
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{
"id": "jvasp-44574",
"created_at": "2022-09-04T14:38:10.614672Z",
"updated_at": "2022-09-04T14:38:10.614693Z",
"structure_string": "Na4 Mn2 As2 C2 O14\n1.0\n0.000000 5.311906 -0.108412\n6.650796 0.000000 0.000000\n0.000000 -0.156654 -9.118072\nNa Mn As C O\n4 2 2 2 14\ndirect\n0.785039 0.498603 0.221187 Na\n0.785039 0.001398 0.221187 Na\n0.214962 0.501398 0.778812 Na\n0.214962 0.998603 0.778812 Na\n0.228661 0.250000 0.349218 Mn\n0.771340 0.750000 0.650782 Mn\n0.304932 0.750000 0.428082 As\n0.695069 0.250000 0.571918 As\n0.302543 0.250000 0.072254 C\n0.697459 0.750000 0.927746 C\n0.497523 0.750000 0.848154 O\n0.773898 0.044577 0.675853 O\n0.773898 0.455423 0.675853 O\n0.162326 0.750000 0.595585 O\n0.367489 0.250000 0.545784 O\n0.632513 0.750000 0.454215 O\n0.089114 0.250000 0.150364 O\n0.226103 0.544578 0.324146 O\n0.226103 0.955423 0.324146 O\n0.502478 0.250000 0.151845 O\n0.910887 0.750000 0.849635 O\n0.704212 0.750000 0.065387 O\n0.837676 0.250000 0.404415 O\n0.295789 0.250000 0.934613 O\n",
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{
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"created_at": "2022-09-04T14:38:15.604135Z",
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"structure_string": "Li4 Ga4 Cl16\n1.0\n0.000000 6.997683 0.023991\n6.326043 0.000000 0.000000\n0.000000 -0.634545 -12.764152\nLi Ga Cl\n4 4 16\ndirect\n0.852963 0.512588 0.132695 Li\n0.147037 0.012588 0.367305 Li\n0.147037 0.487412 0.867305 Li\n0.852963 0.987412 0.632695 Li\n0.301197 0.179690 0.600457 Ga\n0.698803 0.679690 0.899543 Ga\n0.698803 0.820309 0.399543 Ga\n0.301197 0.320310 0.100457 Ga\n0.428685 0.813423 0.306204 Cl\n0.571315 0.313423 0.193796 Cl\n0.065990 0.325136 0.687173 Cl\n0.934011 0.825136 0.812827 Cl\n0.934010 0.674863 0.312827 Cl\n0.065989 0.174863 0.187173 Cl\n0.187381 0.856337 0.566592 Cl\n0.312058 0.324692 0.444936 Cl\n0.812620 0.143662 0.433408 Cl\n0.187380 0.643662 0.066592 Cl\n0.428685 0.686576 0.806204 Cl\n0.687942 0.824692 0.055064 Cl\n0.687942 0.675307 0.555064 Cl\n0.312059 0.175308 0.944936 Cl\n0.812620 0.356338 0.933408 Cl\n0.571316 0.186577 0.693796 Cl\n",
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{
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"structure_string": "V4 Bi4 O16\n1.0\n7.302100 0.000000 -0.071795\n0.000000 11.692698 0.000000\n-3.614987 0.000000 3.686856\nV Bi O\n4 4 16\ndirect\n0.000000 0.125002 0.250000 V\n0.000000 0.874999 0.750001 V\n0.500000 0.625002 0.250000 V\n0.500000 0.374999 0.750000 V\n0.000000 0.625009 0.250000 Bi\n0.000000 0.374991 0.750001 Bi\n0.500000 0.125009 0.250000 Bi\n0.500000 0.874991 0.750000 Bi\n0.750193 0.045782 0.859949 O\n0.249806 0.954218 0.140051 O\n0.749806 0.545782 0.640051 O\n0.250193 0.454218 0.359949 O\n0.250193 0.545782 0.859949 O\n0.749806 0.454218 0.140050 O\n0.359736 0.295780 0.859561 O\n0.859736 0.795780 0.859560 O\n0.640263 0.295780 0.640439 O\n0.359736 0.704220 0.359560 O\n0.750193 0.954218 0.359948 O\n0.140264 0.204220 0.140440 O\n0.140264 0.795780 0.640440 O\n0.859736 0.204220 0.359559 O\n0.640263 0.704220 0.140439 O\n0.249806 0.045782 0.640051 O\n",
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"structure_string": "Na4 P4 Pb2 O14\n1.0\n5.518527 -0.037081 0.038553\n-2.246913 6.583789 -0.001542\n-1.049652 -3.124411 8.826472\nNa P Pb O\n4 4 2 14\ndirect\n0.352517 0.625554 0.770747 Na\n0.083342 0.281106 0.998830 Na\n0.916660 0.718894 0.001170 Na\n0.647484 0.374446 0.229253 Na\n0.479859 0.859460 0.155529 P\n0.746465 0.359024 0.637249 P\n0.253537 0.640976 0.362750 P\n0.520142 0.140540 0.844471 P\n0.866210 0.870986 0.626825 Pb\n0.133791 0.129014 0.373175 Pb\n0.768423 0.970797 0.153375 O\n0.984059 0.300924 0.673961 O\n0.669496 0.348175 0.976067 O\n0.498100 0.800834 0.313694 O\n0.330506 0.651825 0.023933 O\n0.785460 0.589496 0.737534 O\n0.501901 0.199166 0.686306 O\n0.330729 0.014337 0.172964 O\n0.231578 0.029203 0.846624 O\n0.015943 0.699076 0.326039 O\n0.214541 0.410504 0.262465 O\n0.349946 0.682324 0.529801 O\n0.650055 0.317676 0.470199 O\n0.669273 0.985663 0.827035 O\n",
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"density": 4.426397975523675,
"density_atomic": 0.07489102742333283,
"volume": 320.4656262002707,
"volume_molar": 8.04120462383156,
"formula_full": "Na4 P4 Pb2 O14",
"formula_reduced": "Na2P2PbO7",
"formula_anonymous": "AB2C2D7",
"energy_above_hull": 2.0157986933333336,
"spacegroup": 2
},
{
"id": "jvasp-117449",
"created_at": "2022-09-04T14:38:26.628747Z",
"updated_at": "2022-09-04T14:38:26.628770Z",
"structure_string": "Mn8 O8 F8\n1.0\n6.131348 -0.000000 0.000000\n0.000000 4.606554 0.013738\n-0.000000 -0.019858 9.153270\nMn O F\n8 8 8\ndirect\n0.000000 0.000000 0.000000 Mn\n0.500000 -0.000000 -0.000000 Mn\n0.000000 -0.000000 0.500000 Mn\n0.500000 -0.000000 0.500000 Mn\n0.751797 0.469362 0.766204 Mn\n0.251797 0.530636 0.733796 Mn\n0.748203 0.469362 0.266204 Mn\n0.248203 0.530637 0.233796 Mn\n0.753762 0.166043 0.407931 O\n0.746238 0.166043 0.907931 O\n-0.001395 0.321837 0.154411 O\n0.501395 0.321837 0.654411 O\n0.498605 0.678162 0.345589 O\n0.001395 0.678162 0.845589 O\n0.253762 0.833956 0.092069 O\n0.246238 0.833956 0.592069 O\n0.745182 0.788844 0.621893 F\n0.754819 0.788844 0.121893 F\n0.499191 0.690725 0.867799 F\n0.000809 0.690725 0.367799 F\n-0.000809 0.309274 0.632201 F\n0.500809 0.309274 0.132201 F\n0.245182 0.211154 0.878108 F\n0.254818 0.211154 0.378108 F\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Mn",
"O",
"F"
],
"chemical_system": "F-Mn-O",
"density": 4.621263193255057,
"density_atomic": 0.09283249562460831,
"volume": 258.5301605706053,
"volume_molar": 6.487104240256613,
"formula_full": "Mn8 O8 F8",
"formula_reduced": "MnOF",
"formula_anonymous": "ABC",
"energy_above_hull": 1.227123674626437,
"spacegroup": 14
}
]
}