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{
"id": "mp-581814",
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"structure_string": "Ca42 Mn8 Bi36\n1.0\n8.802649 8.775869 0.000000\n-8.802649 8.775869 0.000000\n0.000000 0.764153 17.204493\nCa Mn Bi\n42 8 36\ndirect\n0.242010 0.480772 0.433387 Ca\n0.232090 0.407568 0.655794 Ca\n0.089928 0.578866 0.240401 Ca\n0.939341 0.684770 0.882387 Ca\n0.251390 0.736408 0.579189 Ca\n0.256364 0.079305 0.840613 Ca\n0.592432 0.767910 0.844206 Ca\n0.736408 0.251390 0.079189 Ca\n0.407568 0.232090 0.155794 Ca\n0.486817 0.316469 0.564609 Ca\n0.920695 0.743636 0.659387 Ca\n0.428419 0.571581 0.250000 Ca\n0.422729 0.188740 0.378199 Ca\n0.578866 0.089928 0.740401 Ca\n0.266462 0.997909 0.062312 Ca\n0.421134 0.910072 0.259599 Ca\n0.002091 0.733538 0.437688 Ca\n0.811260 0.577271 0.121801 Ca\n0.004945 0.823261 0.073194 Ca\n0.577271 0.811260 0.621801 Ca\n0.513183 0.683531 0.435391 Ca\n0.263592 0.748610 0.920811 Ca\n0.188740 0.422729 0.878199 Ca\n0.060659 0.315230 0.117613 Ca\n0.315230 0.060659 0.617613 Ca\n0.997909 0.266462 0.562312 Ca\n0.571581 0.428419 0.750000 Ca\n0.519228 0.757990 0.066613 Ca\n0.176739 0.995055 0.426806 Ca\n0.757990 0.519228 0.566613 Ca\n0.748610 0.263592 0.420811 Ca\n0.995055 0.176739 0.926806 Ca\n0.683531 0.513183 0.935391 Ca\n0.079305 0.256364 0.340613 Ca\n0.684770 0.939341 0.382387 Ca\n0.823261 0.004945 0.573194 Ca\n0.480772 0.242010 0.933387 Ca\n0.743636 0.920695 0.159387 Ca\n0.733538 0.002091 0.937688 Ca\n0.316469 0.486817 0.064609 Ca\n0.910072 0.421134 0.759599 Ca\n0.767910 0.592432 0.344206 Ca\n0.360383 0.639617 0.750000 Mn\n0.639617 0.360383 0.250000 Mn\n0.998974 0.001026 0.750000 Mn\n0.841913 0.158087 0.750000 Mn\n0.153792 0.846208 0.750000 Mn\n0.846208 0.153792 0.250000 Mn\n0.001026 0.998974 0.250000 Mn\n0.158087 0.841913 0.250000 Mn\n0.242713 0.239316 0.000207 Bi\n0.080154 0.578637 0.036787 Bi\n0.079569 0.933557 0.599365 Bi\n0.745910 0.271845 0.625112 Bi\n0.920431 0.066443 0.400635 Bi\n0.578637 0.080154 0.536787 Bi\n0.239316 0.242713 0.500207 Bi\n0.919846 0.421363 0.963213 Bi\n0.220730 0.071628 0.245639 Bi\n0.779270 0.928372 0.754361 Bi\n0.040057 0.539546 0.579604 Bi\n0.728155 0.254090 0.874888 Bi\n0.071628 0.220730 0.745639 Bi\n0.610337 0.744430 0.253022 Bi\n0.255570 0.389663 0.246978 Bi\n0.539546 0.040057 0.079604 Bi\n0.254090 0.728155 0.374888 Bi\n0.760684 0.757287 0.499793 Bi\n0.460454 0.959943 0.920396 Bi\n0.447786 0.566515 0.604912 Bi\n0.382177 0.869778 0.741409 Bi\n0.928372 0.779270 0.254361 Bi\n0.933557 0.079569 0.099365 Bi\n0.959943 0.460454 0.420396 Bi\n0.433485 0.552214 0.895088 Bi\n0.757287 0.760684 0.999793 Bi\n0.389663 0.255570 0.746978 Bi\n0.421363 0.919846 0.463213 Bi\n0.566515 0.447786 0.104912 Bi\n0.130222 0.617823 0.758591 Bi\n0.869778 0.382177 0.241409 Bi\n0.552214 0.433485 0.395088 Bi\n0.744430 0.610337 0.753022 Bi\n0.271845 0.745910 0.125112 Bi\n0.617823 0.130222 0.258591 Bi\n0.066443 0.920431 0.900635 Bi\n",
"nsites": 86,
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"elements": [
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],
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"formula_full": "Ca42 Mn8 Bi36",
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"spacegroup": 15
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{
"id": "mp-679969",
"created_at": "2022-09-04T14:46:54.540738Z",
"structure_string": "P16 C16 N32 Cl48\n1.0\n9.939512 0.000000 0.000000\n0.000000 15.720109 0.000000\n0.000000 7.039049 17.010640\nP C N Cl\n16 16 32 48\ndirect\n0.131229 0.594667 0.339893 P\n0.438653 0.266462 0.596461 P\n0.368771 0.094667 0.339893 P\n0.613000 0.594223 0.839296 P\n0.323123 0.223301 0.900878 P\n0.676877 0.776699 0.099122 P\n0.938653 0.233538 0.403539 P\n0.113000 0.905777 0.160704 P\n0.387000 0.405777 0.160704 P\n0.176877 0.723301 0.900878 P\n0.061347 0.766462 0.596461 P\n0.631229 0.905333 0.660107 P\n0.823123 0.276699 0.099122 P\n0.561347 0.733538 0.403539 P\n0.887000 0.094223 0.839296 P\n0.868771 0.405333 0.660107 P\n0.393422 0.660595 0.872552 C\n0.050065 0.919826 0.603469 C\n0.299578 0.071948 0.890439 C\n0.106578 0.160595 0.872552 C\n0.550065 0.580174 0.396531 C\n0.893422 0.839405 0.127448 C\n0.799578 0.428052 0.109561 C\n0.352279 0.663806 0.373601 C\n0.606578 0.339405 0.127448 C\n0.147721 0.163806 0.373601 C\n0.647721 0.336194 0.626399 C\n0.852279 0.836194 0.626399 C\n0.700422 0.928052 0.109561 C\n0.449935 0.419826 0.603469 C\n0.200422 0.571948 0.890439 C\n0.949935 0.080174 0.396531 C\n0.902983 0.762629 0.614515 N\n0.836658 0.768567 0.113965 N\n0.217900 0.668124 0.356704 N\n0.920900 0.913423 0.622258 N\n0.282100 0.168124 0.356704 N\n0.782100 0.331876 0.643296 N\n0.634182 0.638493 0.410096 N\n0.112065 0.626493 0.905904 N\n0.079100 0.086577 0.377742 N\n0.365818 0.361507 0.589904 N\n0.612065 0.873507 0.094096 N\n0.597017 0.262629 0.614515 N\n0.330619 0.583199 0.872684 N\n0.387935 0.126493 0.905904 N\n0.163342 0.231433 0.886035 N\n0.970965 0.167431 0.858886 N\n0.134182 0.861507 0.589904 N\n0.169381 0.083199 0.872684 N\n0.887935 0.373507 0.094096 N\n0.029035 0.832569 0.141114 N\n0.402983 0.737371 0.385485 N\n0.579100 0.413423 0.622258 N\n0.865818 0.138493 0.410096 N\n0.830619 0.916801 0.127316 N\n0.717900 0.831876 0.643296 N\n0.097017 0.237371 0.385485 N\n0.529035 0.667431 0.858886 N\n0.420900 0.586577 0.377742 N\n0.470965 0.332569 0.141114 N\n0.663342 0.268567 0.113965 N\n0.669381 0.416801 0.127316 N\n0.336658 0.731433 0.886035 N\n0.079340 0.911876 0.266104 Cl\n0.938948 0.629048 0.341118 Cl\n0.805639 0.627987 0.838247 Cl\n0.363635 0.962955 0.415985 Cl\n0.654133 0.910240 0.766933 Cl\n0.112040 0.038667 0.084800 Cl\n0.920660 0.088124 0.733896 Cl\n0.887960 0.961333 0.915200 Cl\n0.398234 0.242956 0.499017 Cl\n0.080040 0.828326 0.817137 Cl\n0.561052 0.129048 0.341118 Cl\n0.363076 0.967013 0.893770 Cl\n0.154133 0.589760 0.233067 Cl\n0.156813 0.658461 0.677965 Cl\n0.863076 0.532987 0.106230 Cl\n0.136924 0.467013 0.893770 Cl\n0.636924 0.032987 0.106230 Cl\n0.061052 0.370952 0.658882 Cl\n0.872844 0.254122 0.002615 Cl\n0.127156 0.745878 0.997385 Cl\n0.420660 0.411876 0.266104 Cl\n0.877099 0.975366 0.404573 Cl\n0.101766 0.742956 0.499017 Cl\n0.843187 0.341539 0.322035 Cl\n0.305639 0.872013 0.161753 Cl\n0.622901 0.475366 0.404573 Cl\n0.579340 0.588124 0.733896 Cl\n0.627156 0.754122 0.002615 Cl\n0.377099 0.524634 0.595427 Cl\n0.919960 0.171674 0.182863 Cl\n0.694361 0.127987 0.838247 Cl\n0.845867 0.410240 0.766933 Cl\n0.636365 0.037045 0.584015 Cl\n0.580040 0.671674 0.182863 Cl\n0.863635 0.537045 0.584015 Cl\n0.122901 0.024634 0.595427 Cl\n0.898234 0.257044 0.500983 Cl\n0.372844 0.245878 0.997385 Cl\n0.194361 0.372013 0.161753 Cl\n0.343187 0.158461 0.677965 Cl\n0.612040 0.461333 0.915200 Cl\n0.656813 0.841539 0.322035 Cl\n0.419960 0.328326 0.817137 Cl\n0.136365 0.462955 0.415985 Cl\n0.345867 0.089760 0.233067 Cl\n0.601766 0.757044 0.500983 Cl\n0.387960 0.538667 0.084800 Cl\n0.438948 0.870952 0.658882 Cl\n",
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"energy": -661.94003483,
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{
"id": "mp-1209869",
"created_at": "2022-09-04T14:42:26.906751Z",
"structure_string": "Sm4 Ta24 Br52 O12\n1.0\n9.702871 0.000000 0.000000\n0.000000 9.702871 0.000000\n-4.851436 -4.851436 28.221522\nSm Ta Br O\n4 24 52 12\ndirect\n0.096149 0.096149 0.192298 Sm\n0.346149 0.846149 0.692298 Sm\n0.153851 0.653851 0.307702 Sm\n0.903851 0.903851 0.807702 Sm\n0.347781 0.292376 0.428615 Ta\n0.080833 0.136238 0.428615 Ta\n0.386238 0.097781 0.928615 Ta\n0.902219 0.613762 0.071385 Ta\n0.542376 0.830833 0.928615 Ta\n0.169167 0.457624 0.071385 Ta\n0.863762 0.919167 0.571385 Ta\n0.707624 0.652219 0.571385 Ta\n0.173891 0.745925 0.126421 Ta\n0.952530 0.380496 0.126421 Ta\n0.630496 0.923891 0.626421 Ta\n0.076109 0.369504 0.373579 Ta\n0.995925 0.702530 0.626421 Ta\n0.297470 0.004075 0.373579 Ta\n0.619504 0.047470 0.873579 Ta\n0.254075 0.826109 0.873579 Ta\n0.277882 0.250325 0.322471 Ta\n0.044590 0.072146 0.322471 Ta\n0.322146 0.027882 0.822471 Ta\n0.972118 0.677854 0.177529 Ta\n0.500325 0.794590 0.822471 Ta\n0.205410 0.499675 0.177529 Ta\n0.927854 0.955410 0.677529 Ta\n0.749675 0.722118 0.677529 Ta\n0.375925 0.375000 0.250000 Br\n0.874075 0.875000 0.250000 Br\n0.125000 0.125925 0.750000 Br\n0.625000 0.624075 0.750000 Br\n0.504484 0.380460 0.374239 Br\n0.869755 0.993779 0.374239 Br\n0.243779 0.254484 0.874239 Br\n0.745516 0.756221 0.125761 Br\n0.630460 0.619755 0.874239 Br\n0.380245 0.369540 0.125761 Br\n0.006221 0.130245 0.625761 Br\n0.619540 0.495516 0.625761 Br\n0.388902 0.713376 0.193377 Br\n0.804475 0.480000 0.193377 Br\n0.730000 0.138902 0.693377 Br\n0.861098 0.270000 0.306623 Br\n0.963376 0.554475 0.693377 Br\n0.445525 0.036624 0.306623 Br\n0.520000 0.195525 0.806623 Br\n0.286624 0.611098 0.806623 Br\n0.052160 0.212010 0.060163 Br\n0.008003 0.848154 0.060163 Br\n0.098154 0.802160 0.560163 Br\n0.197840 0.901846 0.439837 Br\n0.462010 0.758003 0.560163 Br\n0.241997 0.537990 0.439837 Br\n0.151846 0.991997 0.939837 Br\n0.787990 0.947840 0.939837 Br\n0.332474 0.663364 0.063253 Br\n0.730779 0.399890 0.063253 Br\n0.649890 0.082474 0.563253 Br\n0.917526 0.350110 0.436747 Br\n0.913364 0.480779 0.563253 Br\n0.519221 0.086636 0.436747 Br\n0.600110 0.269221 0.936747 Br\n0.336636 0.667526 0.936747 Br\n0.325173 0.325173 0.000000 Br\n0.674827 0.674827 0.000000 Br\n0.924827 0.075173 0.500000 Br\n0.575173 0.424827 0.500000 Br\n0.251792 0.251792 0.503583 Br\n0.501792 0.001792 0.003583 Br\n0.998208 0.498208 0.996417 Br\n0.748208 0.748208 0.496417 Br\n0.423491 0.744041 0.360869 Br\n0.937378 0.616828 0.360869 Br\n0.866828 0.173491 0.860869 Br\n0.826509 0.133172 0.139131 Br\n0.994041 0.687378 0.860869 Br\n0.312622 0.005959 0.139131 Br\n0.383172 0.062622 0.639131 Br\n0.255959 0.576509 0.639131 Br\n0.099149 0.322103 0.175565 O\n0.076415 0.853461 0.175565 O\n0.103461 0.849149 0.675565 O\n0.150851 0.896539 0.324435 O\n0.572103 0.826415 0.675565 O\n0.173585 0.427897 0.324435 O\n0.146539 0.923585 0.824435 O\n0.677897 0.900851 0.824435 O\n0.135603 0.135603 0.271206 O\n0.385603 0.885603 0.771206 O\n0.114397 0.614397 0.228794 O\n0.864397 0.864397 0.728794 O\n",
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{
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{
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"structure_string": "Cs16 Cu8 Si40 O96\n1.0\n0.000000 -13.812456 0.000000\n-13.830897 0.000000 0.000000\n0.000000 0.000000 -13.872855\nCs Cu Si O\n16 8 40 96\ndirect\n0.870139 0.373339 0.647460 Cs\n0.629861 0.873339 0.352540 Cs\n0.370139 0.626661 0.852540 Cs\n0.129861 0.126661 0.147460 Cs\n0.129861 0.626661 0.352540 Cs\n0.370139 0.126661 0.647460 Cs\n0.629861 0.373339 0.147460 Cs\n0.870139 0.873339 0.852540 Cs\n0.613545 0.121841 0.885178 Cs\n0.886455 0.621841 0.114822 Cs\n0.113545 0.878159 0.614822 Cs\n0.386455 0.378159 0.385178 Cs\n0.386455 0.878159 0.114822 Cs\n0.113545 0.378159 0.885178 Cs\n0.886455 0.121841 0.385178 Cs\n0.613545 0.621841 0.614822 Cs\n0.160531 0.120476 0.431701 Cu\n0.339469 0.620476 0.568299 Cu\n0.660531 0.879524 0.068299 Cu\n0.839469 0.379524 0.931701 Cu\n0.839469 0.879524 0.568299 Cu\n0.660531 0.379524 0.431701 Cu\n0.339469 0.120476 0.931701 Cu\n0.160531 0.620476 0.068299 Cu\n0.324513 0.368481 0.094591 Si\n0.175487 0.868481 0.905409 Si\n0.824513 0.631519 0.405409 Si\n0.675487 0.131519 0.594591 Si\n0.675487 0.631519 0.905409 Si\n0.824513 0.131519 0.094591 Si\n0.175487 0.368481 0.594591 Si\n0.324513 0.868481 0.405409 Si\n0.878306 0.917222 0.135856 Si\n0.621694 0.417222 0.864144 Si\n0.378306 0.082778 0.364144 Si\n0.121694 0.582778 0.635856 Si\n0.121694 0.082778 0.864144 Si\n0.378306 0.582778 0.135856 Si\n0.621694 0.917222 0.635856 Si\n0.878306 0.417222 0.364144 Si\n0.409994 0.839694 0.611135 Si\n0.090006 0.339694 0.388865 Si\n0.909994 0.160306 0.888865 Si\n0.590006 0.660306 0.111135 Si\n0.590006 0.160306 0.388865 Si\n0.909994 0.660306 0.611135 Si\n0.090006 0.839694 0.111135 Si\n0.409994 0.339694 0.888865 Si\n0.620622 0.591666 0.321746 Si\n0.879378 0.091666 0.678254 Si\n0.120622 0.408334 0.178254 Si\n0.379378 0.908334 0.821746 Si\n0.379378 0.408334 0.678254 Si\n0.120622 0.908334 0.321746 Si\n0.879378 0.591666 0.821746 Si\n0.620622 0.091666 0.178254 Si\n0.091567 0.662935 0.850875 Si\n0.408433 0.162935 0.149125 Si\n0.591567 0.337065 0.649125 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O\n0.643544 0.611562 0.206290 O\n0.856456 0.111562 0.793710 O\n",
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"elements": [
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"O"
],
"chemical_system": "Cs-Cu-O-Si",
"density": 3.3171398808657697,
"density_atomic": 0.06037162711371918,
"volume": 2650.251577593156,
"volume_molar": 9.975117531048781,
"formula_full": "Cs16 Cu8 Si40 O96",
"formula_reduced": "Cs2CuSi5O12",
"formula_anonymous": "AB2C5D12",
"energy": -1198.06373425,
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"energy_uncorrected": -1132.11173425,
"band_gap": 0.1801000000000003,
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"updated_at": "2021-11-28T01:36:13.334000Z",
"spacegroup": 61
},
{
"id": "mp-570486",
"created_at": "2022-09-04T14:40:30.974371Z",
"structure_string": "Nb8 P16 Se16 Cl40\n1.0\n14.009331 0.000000 0.000000\n0.000000 6.877664 0.000000\n0.000000 4.988607 27.502187\nNb P Se Cl\n8 16 16 40\ndirect\n0.609603 0.028981 0.299908 Nb\n0.708773 0.254954 0.527840 Nb\n0.109603 0.971019 0.200092 Nb\n0.390397 0.971019 0.700092 Nb\n0.291227 0.745046 0.472160 Nb\n0.890397 0.028981 0.799908 Nb\n0.208773 0.745046 0.972160 Nb\n0.791227 0.254954 0.027840 Nb\n0.838908 0.333010 0.599356 P\n0.910100 0.247143 0.705402 P\n0.922648 0.529213 0.382060 P\n0.338908 0.666990 0.900644 P\n0.422648 0.470787 0.117940 P\n0.089900 0.752857 0.294598 P\n0.422194 0.919438 0.857068 P\n0.161092 0.666990 0.400644 P\n0.077806 0.919438 0.357068 P\n0.661092 0.333010 0.099356 P\n0.077352 0.470787 0.617940 P\n0.410100 0.752857 0.794598 P\n0.577352 0.529213 0.882060 P\n0.577806 0.080562 0.142932 P\n0.922194 0.080562 0.642932 P\n0.589900 0.247143 0.205402 P\n0.552490 0.570617 0.070155 Se\n0.071630 0.135867 0.617127 Se\n0.052490 0.429383 0.429845 Se\n0.532030 0.532175 0.803180 Se\n0.928370 0.864133 0.382873 Se\n0.447510 0.429383 0.929845 Se\n0.571630 0.864133 0.882873 Se\n0.727848 0.386604 0.170769 Se\n0.272152 0.613396 0.829231 Se\n0.428370 0.135867 0.117127 Se\n0.467970 0.467825 0.196820 Se\n0.772152 0.386604 0.670769 Se\n0.947510 0.570617 0.570155 Se\n0.227848 0.613396 0.329231 Se\n0.032030 0.467825 0.696820 Se\n0.967970 0.532175 0.303180 Se\n0.395544 0.585136 0.426201 Cl\n0.393027 0.815461 0.530778 Cl\n0.015975 0.718729 0.177654 Cl\n0.690301 0.964295 0.585266 Cl\n0.030194 0.891805 0.773857 Cl\n0.147250 0.876297 0.497323 Cl\n0.631512 0.833820 0.374672 Cl\n0.515975 0.281271 0.322346 Cl\n0.484025 0.718729 0.677654 Cl\n0.606973 0.184539 0.469222 Cl\n0.530194 0.108195 0.726143 Cl\n0.200242 0.162601 0.245338 Cl\n0.299758 0.162601 0.745338 Cl\n0.647250 0.123703 0.002677 Cl\n0.257573 0.757265 0.701902 Cl\n0.131512 0.166180 0.125328 Cl\n0.242427 0.757265 0.201902 Cl\n0.352750 0.876297 0.997323 Cl\n0.742427 0.242735 0.298098 Cl\n0.760284 0.569455 0.488092 Cl\n0.368488 0.166180 0.625328 Cl\n0.868488 0.833820 0.874672 Cl\n0.757573 0.242735 0.798098 Cl\n0.852750 0.123703 0.502677 Cl\n0.739716 0.569455 0.988092 Cl\n0.700242 0.837399 0.254662 Cl\n0.895544 0.414864 0.073799 Cl\n0.190301 0.035705 0.914734 Cl\n0.969806 0.108195 0.226143 Cl\n0.984025 0.281271 0.822346 Cl\n0.260284 0.430545 0.011908 Cl\n0.809699 0.964295 0.085266 Cl\n0.106973 0.815461 0.030778 Cl\n0.469806 0.891805 0.273857 Cl\n0.239716 0.430545 0.511908 Cl\n0.309699 0.035705 0.414734 Cl\n0.893027 0.184539 0.969222 Cl\n0.799758 0.837399 0.754662 Cl\n0.104456 0.585136 0.926201 Cl\n0.604456 0.414864 0.573799 Cl\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Nb",
"P",
"Se",
"Cl"
],
"chemical_system": "Cl-Nb-P-Se",
"density": 2.456654385313352,
"density_atomic": 0.030190089789566752,
"volume": 2649.876186444693,
"volume_molar": 19.947409239177432,
"formula_full": "Nb8 P16 Se16 Cl40",
"formula_reduced": "NbP2Se2Cl5",
"formula_anonymous": "AB2C2D5",
"energy": -391.69062588,
"energy_per_atom": -4.8961328235,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -359.57862588,
"band_gap": 1.2163,
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"is_magnetic": false,
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"updated_at": "2021-11-28T01:35:02.387000Z",
"spacegroup": 14
},
{
"id": "mp-685272",
"created_at": "2022-09-04T14:42:21.721296Z",
"structure_string": "In16 Sn16 Br48\n1.0\n-12.059662 0.000000 0.000000\n1.060643 12.181891 0.000000\n-0.005956 -0.121744 -18.035967\nIn Sn Br\n16 16 48\ndirect\n0.501187 0.501381 0.001422 In\n0.220047 0.401062 0.749982 In\n0.002905 0.005076 0.500099 In\n0.940804 0.443428 0.913152 In\n0.900646 0.720606 0.748144 In\n0.724527 0.893541 0.255298 In\n0.607739 0.770405 0.752891 In\n0.559609 0.057742 0.581294 In\n0.508512 0.499407 0.499159 In\n0.444542 0.940422 0.083703 In\n0.395576 0.228056 0.252114 In\n0.275346 0.109895 0.753694 In\n0.099851 0.277940 0.249488 In\n0.054916 0.556657 0.414031 In\n0.001273 0.000641 0.001044 In\n0.776343 0.600565 0.251387 In\n0.228431 0.279754 0.511429 Sn\n0.226039 0.277429 0.002061 Sn\n0.270448 0.773601 0.890049 Sn\n0.905351 0.422508 0.594855 Sn\n0.899436 0.085458 0.757149 Sn\n0.777741 0.762883 0.499319 Sn\n0.739733 0.250686 0.391396 Sn\n0.590044 0.402285 0.749168 Sn\n0.585477 0.093330 0.904972 Sn\n0.415395 0.905702 0.406547 Sn\n0.407685 0.593576 0.253490 Sn\n0.266532 0.769792 0.610878 Sn\n0.114052 0.921958 0.251699 Sn\n0.078898 0.592015 0.094239 Sn\n0.731268 0.228725 0.111865 Sn\n0.771273 0.717786 0.007807 Sn\n0.494892 0.777069 0.925953 Br\n0.438451 0.558701 0.749278 Br\n0.222227 0.477465 0.933025 Br\n0.214860 0.486314 0.565487 Br\n0.128403 0.628034 0.748979 Br\n0.066558 0.198691 0.867670 Br\n0.074458 0.212594 0.626014 Br\n0.022932 0.278019 0.432972 Br\n0.980639 0.719368 0.933266 Br\n0.942073 0.058782 0.254036 Br\n0.884868 0.376547 0.742565 Br\n0.790786 0.951811 0.868228 Br\n0.792925 0.932151 0.629582 Br\n0.749161 0.252140 0.935886 Br\n0.756213 0.247996 0.562349 Br\n0.718430 0.990295 0.431441 Br\n0.733128 0.008552 0.070970 Br\n0.712973 0.551042 0.631208 Br\n0.700688 0.566411 0.868981 Br\n0.637837 0.135575 0.248794 Br\n0.617527 0.117832 0.754897 Br\n0.567702 0.705397 0.131515 Br\n0.551623 0.709546 0.368705 Br\n0.493712 0.771612 0.571536 Br\n0.512052 0.229323 0.425382 Br\n0.436856 0.295150 0.634799 Br\n0.443276 0.282404 0.870827 Br\n0.383831 0.880463 0.255812 Br\n0.364726 0.865052 0.748493 Br\n0.285911 0.432293 0.127033 Br\n0.300819 0.439110 0.363877 Br\n0.276216 0.993364 0.928636 Br\n0.269506 0.990527 0.570812 Br\n0.247949 0.749034 0.435552 Br\n0.248701 0.745780 0.062739 Br\n0.203847 0.055387 0.137603 Br\n0.214077 0.051678 0.369244 Br\n0.116274 0.619260 0.242107 Br\n0.058809 0.937776 0.750454 Br\n0.016845 0.279182 0.065828 Br\n0.980340 0.718476 0.566617 Br\n0.932307 0.782323 0.126593 Br\n0.919863 0.790167 0.375142 Br\n0.869367 0.368903 0.251564 Br\n0.769594 0.497244 0.431332 Br\n0.786326 0.513083 0.066402 Br\n0.562535 0.440586 0.247465 Br\n0.505083 0.225930 0.072167 Br\n",
"nsites": 80,
"nelements": 3,
"elements": [
"In",
"Sn",
"Br"
],
"chemical_system": "Br-In-Sn",
"density": 4.745273500804596,
"density_atomic": 0.030192613659473785,
"volume": 2649.6546772093625,
"volume_molar": 19.945741789433935,
"formula_full": "In16 Sn16 Br48",
"formula_reduced": "InSnBr3",
"formula_anonymous": "ABC3",
"energy": -269.61311131,
"energy_per_atom": -3.3701638913750003,
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"band_gap": 1.8471,
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"updated_at": "2021-11-28T01:35:42.855000Z",
"spacegroup": 1
}
]
}