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{
"id": "mp-1198198",
"created_at": "2022-09-04T14:39:29.300631Z",
"structure_string": "Si16 Sn4 H140 C48 N8\n1.0\n12.746030 0.000000 0.000000\n5.742944 11.465545 0.000000\n4.290393 -0.428260 17.977148\nSi Sn H C N\n16 4 140 48 8\ndirect\n0.746908 0.594850 0.611445 Si\n0.253092 0.405150 0.388555 Si\n0.567317 0.506746 0.700001 Si\n0.432683 0.493254 0.299999 Si\n0.203358 0.953394 0.600266 Si\n0.796642 0.046606 0.399734 Si\n0.034690 0.914210 0.735728 Si\n0.965310 0.085790 0.264272 Si\n0.647026 0.681642 0.893787 Si\n0.352974 0.318358 0.106213 Si\n0.370459 0.812744 0.922992 Si\n0.629541 0.187256 0.077008 Si\n0.187676 0.209468 0.789296 Si\n0.812324 0.790532 0.210704 Si\n0.460706 0.058110 0.736608 Si\n0.539294 0.941890 0.263392 Si\n0.523671 0.768603 0.745205 Sn\n0.476329 0.231397 0.254795 Sn\n0.280898 0.924181 0.761868 Sn\n0.719102 0.075819 0.238132 Sn\n0.651739 0.779474 0.541359 H\n0.348261 0.220526 0.458641 H\n0.774612 0.666937 0.483255 H\n0.225388 0.333063 0.516745 H\n0.633039 0.663385 0.509230 H\n0.366961 0.336615 0.490770 H\n0.904709 0.574487 0.678416 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H\n0.044811 0.202224 0.718194 H\n0.955189 0.797776 0.281806 H\n0.011704 0.347934 0.739996 H\n0.988296 0.652066 0.260004 H\n0.134020 0.268580 0.665912 H\n0.865980 0.731420 0.334088 H\n0.150771 0.152599 0.923186 H\n0.849229 0.847401 0.076814 H\n0.040292 0.292965 0.907028 H\n0.959708 0.707035 0.092972 H\n0.031600 0.167053 0.882248 H\n0.968400 0.832947 0.117752 H\n0.187398 0.402484 0.758459 H\n0.812602 0.597516 0.241541 H\n0.189035 0.372095 0.853365 H\n0.810965 0.627905 0.146635 H\n0.323779 0.311741 0.785134 H\n0.676221 0.688259 0.214866 H\n0.432260 0.248423 0.674121 H\n0.567740 0.751577 0.325879 H\n0.577345 0.134696 0.639758 H\n0.422655 0.865304 0.360242 H\n0.451259 0.144258 0.608955 H\n0.548741 0.855742 0.391045 H\n0.505076 0.040275 0.863948 H\n0.494924 0.959725 0.136052 H\n0.600474 0.085795 0.797330 H\n0.399526 0.914205 0.202670 H\n0.450955 0.187497 0.836048 H\n0.549045 0.812503 0.163952 H\n0.598699 0.896664 0.644080 H\n0.401301 0.103336 0.355920 H\n0.662396 0.890419 0.721668 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C\n0.747558 0.530147 0.853271 C\n0.252442 0.469853 0.146729 C\n0.340581 0.707559 0.992849 C\n0.659419 0.292441 0.007151 C\n0.356869 0.937352 0.977858 C\n0.643131 0.062648 0.022142 C\n0.085054 0.260966 0.721910 C\n0.914946 0.739034 0.278090 C\n0.094488 0.203266 0.884019 C\n0.905512 0.796734 0.115981 C\n0.227913 0.333624 0.796835 C\n0.772087 0.666376 0.203165 C\n0.481285 0.155641 0.657596 C\n0.518715 0.844359 0.342404 C\n0.507446 0.096818 0.816256 C\n0.492554 0.903182 0.183744 C\n0.626754 0.609303 0.686555 N\n0.373246 0.390697 0.313445 N\n0.157831 0.945103 0.697468 N\n0.842169 0.054897 0.302532 N\n0.512385 0.746986 0.861424 N\n0.487615 0.253014 0.138576 N\n0.312153 0.073713 0.761144 N\n0.687847 0.926287 0.238856 N\n",
"nsites": 216,
"nelements": 5,
"elements": [
"Si",
"Sn",
"H",
"C",
"N"
],
"chemical_system": "C-H-N-Si-Sn",
"density": 1.1085626028024838,
"density_atomic": 0.08221732030445784,
"volume": 2627.183654248683,
"volume_molar": 7.324661929748491,
"formula_full": "Si16 Sn4 H140 C48 N8",
"formula_reduced": "Si4SnH35(C6N)2",
"formula_anonymous": "AB2C4D12E35",
"energy": -1137.79446649,
"energy_per_atom": -5.267566974490741,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1134.90646649,
"band_gap": 3.0196,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.1267871,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:28.736000Z",
"spacegroup": 2
},
{
"id": "mp-1198719",
"created_at": "2022-09-04T14:39:42.143018Z",
"structure_string": "K6 Al10 P16 H84 O100\n1.0\n-4.385923 -7.596642 0.000000\n-8.771846 0.000000 0.000000\n-4.385923 -2.532214 -32.012200\nK Al P H O\n6 10 16 84 100\ndirect\n0.750000 0.172439 0.750000 K\n0.327561 0.750000 0.750000 K\n0.172439 0.327561 0.750000 K\n0.672439 0.250000 0.250000 K\n0.827561 0.672439 0.250000 K\n0.250000 0.827561 0.250000 K\n0.750000 0.750000 0.750000 Al\n0.250000 0.250000 0.250000 Al\n0.048877 0.048877 0.853368 Al\n0.548877 0.548877 0.353368 Al\n0.951123 0.951123 0.146632 Al\n0.451123 0.451123 0.646632 Al\n0.702702 0.702702 0.891895 Al\n0.202702 0.202702 0.391895 Al\n0.297298 0.297298 0.108105 Al\n0.797298 0.797298 0.608105 Al\n0.775351 0.443739 0.819324 P\n0.961585 0.775351 0.819324 P\n0.443739 0.961585 0.819324 P\n0.943739 0.275351 0.319324 P\n0.461585 0.943739 0.319324 P\n0.275351 0.461585 0.319324 P\n0.224649 0.556261 0.180676 P\n0.038415 0.224649 0.180676 P\n0.556261 0.038415 0.180676 P\n0.056261 0.724649 0.680676 P\n0.538415 0.056261 0.680676 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Pb\n0.988768 0.826749 0.914551 Pb\n0.011232 0.085449 0.326749 Pb\n0.011232 0.414551 0.173251 Pb\n0.011232 0.326749 0.414551 Pb\n0.011232 0.173251 0.085449 Pb\n0.493865 0.826269 0.609990 Pb\n0.493865 0.673731 0.890010 Pb\n0.493865 0.609990 0.673731 Pb\n0.493865 0.890010 0.826269 Pb\n0.506135 0.173731 0.390010 Pb\n0.506135 0.326269 0.109990 Pb\n0.506135 0.390010 0.326269 Pb\n0.506135 0.109990 0.173731 Pb\n0.997643 0.111479 0.668903 Pb\n0.997643 0.388521 0.831097 Pb\n0.997643 0.668903 0.388521 Pb\n0.997643 0.831097 0.111479 Pb\n0.002357 0.888521 0.331097 Pb\n0.002357 0.611479 0.168903 Pb\n0.002357 0.331097 0.611479 Pb\n0.002357 0.168903 0.888521 Pb\n0.505533 0.829232 0.411459 Pb\n0.505533 0.670768 0.088541 Pb\n0.505533 0.411459 0.670768 Pb\n0.505533 0.088541 0.829232 Pb\n0.494467 0.170768 0.588541 Pb\n0.494467 0.329232 0.911459 Pb\n0.494467 0.588541 0.329232 Pb\n0.494467 0.911459 0.170768 Pb\n0.754218 0.017799 0.492609 Pb\n0.754218 0.482201 0.007391 Pb\n0.754218 0.492609 0.482201 Pb\n0.754218 0.007391 0.017799 Pb\n0.245782 0.982201 0.507391 Pb\n0.245782 0.517799 0.992609 Pb\n0.245782 0.507391 0.517799 Pb\n0.245782 0.992609 0.982201 Pb\n0.004919 0.750000 0.750000 F\n0.995081 0.250000 0.250000 F\n0.504222 0.750000 0.750000 F\n0.495778 0.250000 0.250000 F\n0.749906 0.830130 0.712768 F\n0.749906 0.669870 0.787232 F\n0.749906 0.712768 0.669870 F\n0.749906 0.787232 0.830130 F\n0.250094 0.169870 0.287232 F\n0.250094 0.330130 0.212768 F\n0.250094 0.287232 0.330130 F\n0.250094 0.212768 0.169870 F\n0.259489 0.666643 0.781211 F\n0.259489 0.833357 0.718789 F\n0.259489 0.781211 0.833357 F\n0.259489 0.718789 0.666643 F\n0.740511 0.333357 0.218789 F\n0.740511 0.166643 0.281211 F\n0.740511 0.218789 0.166643 F\n0.740511 0.281211 0.333357 F\n0.000000 0.250000 0.750000 F\n0.000000 0.750000 0.250000 F\n0.753262 0.782386 0.331966 F\n0.753262 0.717614 0.168034 F\n0.753262 0.331966 0.717614 F\n0.753262 0.168034 0.782386 F\n0.246738 0.217614 0.668034 F\n0.246738 0.282386 0.831966 F\n0.246738 0.668034 0.282386 F\n0.246738 0.831966 0.217614 F\n0.753260 0.217431 0.666904 F\n0.753260 0.282569 0.833096 F\n0.753260 0.666904 0.282569 F\n0.753260 0.833096 0.217431 F\n0.246740 0.782569 0.333096 F\n0.246740 0.717431 0.166904 F\n0.246740 0.333096 0.717431 F\n0.246740 0.166904 0.782569 F\n0.500000 0.750000 0.250000 F\n0.500000 0.250000 0.750000 F\n0.161151 0.828065 0.573563 F\n0.161151 0.671935 0.926437 F\n0.161151 0.573563 0.671935 F\n0.161151 0.926437 0.828065 F\n0.838849 0.171935 0.426437 F\n0.838849 0.328065 0.073563 F\n0.838849 0.426437 0.328065 F\n0.838849 0.073563 0.171935 F\n0.168698 0.861159 0.450060 F\n0.168698 0.638841 0.049940 F\n0.168698 0.450060 0.638841 F\n0.168698 0.049940 0.861159 F\n0.831302 0.138841 0.549940 F\n0.831302 0.361159 0.950060 F\n0.831302 0.549940 0.361159 F\n0.831302 0.950060 0.138841 F\n0.826488 0.847147 0.443286 F\n0.826488 0.652853 0.056714 F\n0.826488 0.443286 0.652853 F\n0.826488 0.056714 0.847147 F\n0.173512 0.152853 0.556714 F\n0.173512 0.347147 0.943286 F\n0.173512 0.556714 0.347147 F\n0.173512 0.943286 0.152853 F\n0.817027 0.809459 0.566919 F\n0.817027 0.690541 0.933081 F\n0.817027 0.566919 0.690541 F\n0.817027 0.933081 0.809459 F\n0.182973 0.190541 0.433081 F\n0.182973 0.309459 0.066919 F\n0.182973 0.433081 0.309459 F\n0.182973 0.066919 0.190541 F\n0.022134 0.747250 0.486629 F\n0.022134 0.752750 0.013371 F\n0.022134 0.486629 0.752750 F\n0.022134 0.013371 0.747250 F\n0.977866 0.252750 0.513371 F\n0.977866 0.247250 0.986629 F\n0.977866 0.513371 0.247250 F\n0.977866 0.986629 0.252750 F\n0.959125 0.918750 0.533570 F\n0.959125 0.581250 0.966430 F\n0.959125 0.533570 0.581250 F\n0.959125 0.966430 0.918750 F\n0.040875 0.081250 0.466430 F\n0.040875 0.418750 0.033570 F\n0.040875 0.466430 0.418750 F\n0.040875 0.033570 0.081250 F\n0.485155 0.971277 0.422612 F\n0.485155 0.528723 0.077388 F\n0.485155 0.422612 0.528723 F\n0.485155 0.077388 0.971277 F\n0.514845 0.028723 0.577388 F\n0.514845 0.471277 0.922612 F\n0.514845 0.577388 0.471277 F\n0.514845 0.922612 0.028723 F\n0.680874 0.051670 0.359744 F\n0.680874 0.448330 0.140256 F\n0.680874 0.359744 0.448330 F\n0.680874 0.140256 0.051670 F\n0.319126 0.948330 0.640256 F\n0.319126 0.551670 0.859744 F\n0.319126 0.640256 0.551670 F\n0.319126 0.859744 0.948330 F\n0.336161 0.055482 0.346019 F\n0.336161 0.444518 0.153981 F\n0.336161 0.346019 0.444518 F\n0.336161 0.153981 0.055482 F\n0.663839 0.944518 0.653981 F\n0.663839 0.555482 0.846019 F\n0.663839 0.653981 0.555482 F\n0.663839 0.846019 0.944518 F\n0.333971 0.929536 0.317215 F\n0.333971 0.570464 0.182785 F\n0.333971 0.317215 0.570464 F\n0.333971 0.182785 0.929536 F\n0.666029 0.070464 0.682785 F\n0.666029 0.429536 0.817215 F\n0.666029 0.682785 0.429536 F\n0.666029 0.817215 0.070464 F\n0.675938 0.925972 0.330970 F\n0.675938 0.574028 0.169030 F\n0.675938 0.330970 0.574028 F\n0.675938 0.169030 0.925972 F\n0.324062 0.074028 0.669030 F\n0.324062 0.425972 0.830970 F\n0.324062 0.669030 0.425972 F\n0.324062 0.830970 0.074028 F\n0.532165 0.008693 0.247904 F\n0.532165 0.491307 0.252096 F\n0.532165 0.247904 0.491307 F\n0.532165 0.252096 0.008693 F\n0.467835 0.991307 0.752096 F\n0.467835 0.508693 0.747904 F\n0.467835 0.752096 0.508693 F\n0.467835 0.747904 0.991307 F\n0.008380 0.979458 0.399066 F\n0.008380 0.520542 0.100934 F\n0.008380 0.399066 0.520542 F\n0.008380 0.100934 0.979458 F\n0.991620 0.020542 0.600934 F\n0.991620 0.479458 0.899066 F\n0.991620 0.600934 0.479458 F\n0.991620 0.899066 0.020542 F\n0.493615 0.894116 0.519468 F\n0.493615 0.605884 0.980532 F\n0.493615 0.519468 0.605884 F\n0.493615 0.980532 0.894116 F\n0.506385 0.105884 0.480532 F\n0.506385 0.394116 0.019468 F\n0.506385 0.480532 0.394116 F\n0.506385 0.019468 0.105884 F\n",
"nsites": 216,
"nelements": 3,
"elements": [
"Al",
"Pb",
"F"
],
"chemical_system": "Al-F-Pb",
"density": 6.402051029414362,
"density_atomic": 0.07043435692048923,
"volume": 3066.685200857793,
"volume_molar": 8.550004604710418,
"formula_full": "Al24 Pb40 F152",
"formula_reduced": "Al3Pb5F19",
"formula_anonymous": "A3B5C19",
"energy": -1222.093467,
"energy_per_atom": -5.657840125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1151.869467,
"band_gap": 5.1029,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:31.462000Z",
"spacegroup": 85
},
{
"id": "mp-1203908",
"created_at": "2022-09-04T14:45:31.233066Z",
"structure_string": "Ga24 P24 H48 C8 N8 O104\n1.0\n-10.406787 0.000000 0.000000\n-0.000000 0.000000 -14.385952\n0.000000 -17.252111 0.000000\nGa P H C N O\n24 24 48 8 8 104\ndirect\n0.383177 0.743092 0.805542 Ga\n0.883177 0.256908 0.694458 Ga\n0.616823 0.756908 0.305542 Ga\n0.116823 0.243092 0.194458 Ga\n0.616823 0.256908 0.194458 Ga\n0.116823 0.743092 0.305542 Ga\n0.383177 0.243092 0.694458 Ga\n0.883177 0.756908 0.805542 Ga\n0.379807 0.560100 0.105135 Ga\n0.879807 0.439900 0.394865 Ga\n0.620193 0.939900 0.605135 Ga\n0.120193 0.060100 0.894865 Ga\n0.620193 0.439900 0.894865 Ga\n0.120193 0.560100 0.605135 Ga\n0.379807 0.060100 0.394865 Ga\n0.879807 0.939900 0.105135 Ga\n0.156644 0.972440 0.692082 Ga\n0.656644 0.027560 0.807918 Ga\n0.843356 0.527560 0.192082 Ga\n0.343356 0.472440 0.307918 Ga\n0.843356 0.027560 0.307918 Ga\n0.343356 0.972440 0.192082 Ga\n0.156644 0.472440 0.807918 Ga\n0.656644 0.527560 0.692082 Ga\n0.134207 0.752671 0.699553 P\n0.634207 0.247329 0.800447 P\n0.865793 0.747329 0.199553 P\n0.365793 0.252671 0.300447 P\n0.865793 0.247329 0.300447 P\n0.365793 0.752671 0.199553 P\n0.134207 0.252671 0.800447 P\n0.634207 0.747329 0.699553 P\n0.368360 0.566627 0.915569 P\n0.868360 0.433373 0.584431 P\n0.631640 0.933373 0.415569 P\n0.131640 0.066627 0.084431 P\n0.631640 0.433373 0.084431 P\n0.131640 0.566627 0.415569 P\n0.368360 0.066627 0.584431 P\n0.868360 0.933373 0.915569 P\n0.367322 0.954800 0.844013 P\n0.867322 0.045200 0.655987 P\n0.632678 0.545200 0.344013 P\n0.132678 0.454800 0.155987 P\n0.632678 0.045200 0.155987 P\n0.132678 0.954800 0.344013 P\n0.367322 0.454800 0.655987 P\n0.867322 0.545200 0.844013 P\n0.476537 0.632041 0.460473 H\n0.976537 0.367959 0.039527 H\n0.523463 0.867959 0.960473 H\n0.023463 0.132041 0.539527 H\n0.523463 0.367959 0.539527 H\n0.023463 0.632041 0.960473 H\n0.476537 0.132041 0.039527 H\n0.976537 0.867959 0.460473 H\n0.493326 0.628203 0.557377 H\n0.993326 0.371797 0.942623 H\n0.506674 0.871797 0.057377 H\n0.006674 0.128203 0.442623 H\n0.506674 0.371797 0.442623 H\n0.006674 0.628203 0.057377 H\n0.493326 0.128203 0.942623 H\n0.993326 0.871797 0.557377 H\n0.351467 0.606036 0.517251 H\n0.851467 0.393964 0.982749 H\n0.648533 0.893964 0.017251 H\n0.148533 0.106036 0.482749 H\n0.648533 0.393964 0.482749 H\n0.148533 0.606036 0.017251 H\n0.351467 0.106036 0.982749 H\n0.851467 0.893964 0.517251 H\n0.484970 0.789154 0.513507 H\n0.984970 0.210846 0.986493 H\n0.515030 0.710846 0.013507 H\n0.015030 0.289154 0.486493 H\n0.515030 0.210846 0.486493 H\n0.015030 0.789154 0.013507 H\n0.484970 0.289154 0.986493 H\n0.984970 0.710846 0.513507 H\n0.335639 0.764475 0.467265 H\n0.835639 0.235525 0.032735 H\n0.664361 0.735525 0.967265 H\n0.164361 0.264475 0.532735 H\n0.664361 0.235525 0.532735 H\n0.164361 0.764475 0.967265 H\n0.335639 0.264475 0.032735 H\n0.835639 0.735525 0.467265 H\n0.345721 0.760769 0.570349 H\n0.845721 0.239231 0.929651 H\n0.654279 0.739231 0.070348 H\n0.154279 0.260769 0.429652 H\n0.654279 0.239231 0.429652 H\n0.154279 0.760769 0.070348 H\n0.345721 0.260769 0.929651 H\n0.845721 0.739231 0.570349 H\n0.397349 0.747637 0.516391 C\n0.897349 0.252363 0.983609 C\n0.602651 0.752363 0.016391 C\n0.102651 0.247637 0.483609 C\n0.602651 0.252363 0.483609 C\n0.102651 0.747637 0.016391 C\n0.397349 0.247637 0.983609 C\n0.897349 0.752363 0.516391 C\n0.432664 0.647262 0.512655 N\n0.932664 0.352738 0.987345 N\n0.567336 0.852738 0.012655 N\n0.067336 0.147262 0.487345 N\n0.567336 0.352738 0.487345 N\n0.067336 0.647262 0.012655 N\n0.432664 0.147262 0.987345 N\n0.932664 0.852738 0.512655 N\n0.351455 0.604216 0.998644 O\n0.851455 0.395784 0.501356 O\n0.648545 0.895784 0.498644 O\n0.148545 0.104216 0.001356 O\n0.648545 0.395784 0.001356 O\n0.148545 0.604216 0.498644 O\n0.351455 0.104216 0.501356 O\n0.851455 0.895784 0.998644 O\n0.402868 0.850879 0.863755 O\n0.902868 0.149121 0.636245 O\n0.597132 0.649121 0.363755 O\n0.097132 0.350879 0.136245 O\n0.597132 0.149121 0.136245 O\n0.097132 0.850879 0.363755 O\n0.402868 0.350879 0.636245 O\n0.902868 0.649121 0.863755 O\n0.317737 0.964576 0.759808 O\n0.817737 0.035424 0.740192 O\n0.682263 0.535424 0.259808 O\n0.182263 0.464576 0.240192 O\n0.682263 0.035424 0.240192 O\n0.182263 0.964576 0.259808 O\n0.317737 0.464576 0.740192 O\n0.817737 0.535424 0.759808 O\n0.232251 0.544910 0.884951 O\n0.732251 0.455090 0.615049 O\n0.767749 0.955090 0.384951 O\n0.267749 0.044910 0.115049 O\n0.767749 0.455090 0.115049 O\n0.267749 0.544910 0.384951 O\n0.232251 0.044910 0.615049 O\n0.732251 0.955090 0.884951 O\n0.266747 0.984438 0.905461 O\n0.766747 0.015562 0.594539 O\n0.733253 0.515562 0.405461 O\n0.233253 0.484438 0.094539 O\n0.733253 0.015562 0.094539 O\n0.233253 0.984438 0.405461 O\n0.266747 0.484438 0.594539 O\n0.766747 0.515562 0.905461 O\n0.167126 0.847648 0.663244 O\n0.667126 0.152352 0.836756 O\n0.832874 0.652352 0.163244 O\n0.332874 0.347648 0.336756 O\n0.832874 0.152352 0.336756 O\n0.332874 0.847648 0.163244 O\n0.167126 0.347648 0.836756 O\n0.667126 0.652352 0.663244 O\n0.164396 0.682198 0.635115 O\n0.664396 0.317802 0.864885 O\n0.835604 0.817802 0.135115 O\n0.335604 0.182198 0.364885 O\n0.835604 0.317802 0.364885 O\n0.335604 0.682198 0.135115 O\n0.164396 0.182198 0.864885 O\n0.664396 0.817802 0.635115 O\n0.433538 0.644487 0.866095 O\n0.933538 0.355513 0.633905 O\n0.566462 0.855513 0.366095 O\n0.066462 0.144487 0.133905 O\n0.566462 0.355513 0.133905 O\n0.066462 0.644487 0.366095 O\n0.433538 0.144487 0.633905 O\n0.933538 0.855513 0.866095 O\n0.487718 0.014698 0.857884 O\n0.987718 0.985302 0.642116 O\n0.512282 0.485302 0.357884 O\n0.012282 0.514698 0.142116 O\n0.512282 0.985302 0.142116 O\n0.012282 0.014698 0.357884 O\n0.487718 0.514698 0.642116 O\n0.987718 0.485302 0.857884 O\n0.101055 0.023321 0.784915 O\n0.601055 0.976679 0.715085 O\n0.898945 0.476679 0.284915 O\n0.398945 0.523321 0.215085 O\n0.898945 0.976679 0.215085 O\n0.398945 0.023321 0.284915 O\n0.101055 0.523321 0.715085 O\n0.601055 0.476679 0.784915 O\n0.451746 0.478027 0.914697 O\n0.951746 0.521973 0.585303 O\n0.548254 0.021973 0.414697 O\n0.048254 0.978027 0.085303 O\n0.548254 0.521973 0.085303 O\n0.048254 0.478027 0.414697 O\n0.451746 0.978027 0.585303 O\n0.951746 0.021973 0.914697 O\n0.213527 0.733963 0.774468 O\n0.713527 0.266037 0.725532 O\n0.786473 0.766037 0.274468 O\n0.286473 0.233963 0.225532 O\n0.786473 0.266037 0.225532 O\n0.286473 0.733963 0.274468 O\n0.213527 0.233963 0.725532 O\n0.713527 0.766037 0.774468 O\n0.989336 0.748501 0.720334 O\n0.489336 0.251499 0.779666 O\n0.010664 0.751499 0.220334 O\n0.510664 0.248501 0.279666 O\n0.010664 0.251499 0.279666 O\n0.510664 0.748501 0.220334 O\n0.989336 0.248501 0.779666 O\n0.489336 0.751499 0.720334 O\n",
"nsites": 216,
"nelements": 6,
"elements": [
"Ga",
"P",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-Ga-H-N-O-P",
"density": 2.7884255170323224,
"density_atomic": 0.08362887118293001,
"volume": 2582.840075977123,
"volume_molar": 7.201030786158949,
"formula_full": "Ga24 P24 H48 C8 N8 O104",
"formula_reduced": "Ga3P3H6CNO13",
"formula_anonymous": "ABC3D3E6F13",
"energy": -1417.42386616,
"energy_per_atom": -6.562147528518518,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1343.08786616,
"band_gap": 0.5267,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 8.0000002,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:59.925000Z",
"spacegroup": 61
},
{
"id": "mp-16464",
"created_at": "2022-09-04T14:47:11.142943Z",
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{
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"total_magnetization": 0.0027071,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:36.960000Z",
"spacegroup": 60
},
{
"id": "mp-1201460",
"created_at": "2022-09-04T14:48:11.375667Z",
"structure_string": "Ba40 In24 F152\n1.0\n15.250207 0.000000 0.000000\n-0.000000 15.250207 0.000000\n0.000000 0.000000 15.796683\nBa In F\n40 24 152\ndirect\n0.271090 0.935316 0.250972 Ba\n0.728910 0.064684 0.750972 Ba\n0.935316 0.728910 0.500972 Ba\n0.064684 0.271090 0.000972 Ba\n0.730166 0.052781 0.247634 Ba\n0.269834 0.947219 0.747634 Ba\n0.052781 0.269834 0.497634 Ba\n0.947219 0.730166 0.997634 Ba\n0.076167 0.723648 0.253062 Ba\n0.923833 0.276352 0.753062 Ba\n0.723648 0.923833 0.503062 Ba\n0.276352 0.076167 0.003062 Ba\n0.916621 0.282877 0.238152 Ba\n0.083379 0.717123 0.738152 Ba\n0.282877 0.083379 0.488152 Ba\n0.717123 0.916621 0.988152 Ba\n0.789611 0.544396 0.265810 Ba\n0.210389 0.455604 0.765810 Ba\n0.544396 0.210389 0.515810 Ba\n0.455604 0.789611 0.015810 Ba\n0.218340 0.435171 0.261925 Ba\n0.781660 0.564829 0.761925 Ba\n0.435171 0.781660 0.511925 Ba\n0.564829 0.218340 0.011925 Ba\n0.602515 0.775775 0.261435 Ba\n0.397485 0.224225 0.761435 Ba\n0.775775 0.397485 0.511435 Ba\n0.224225 0.602515 0.011435 Ba\n0.414149 0.217767 0.264480 Ba\n0.585851 0.782233 0.764480 Ba\n0.217767 0.585851 0.514480 Ba\n0.782233 0.414149 0.014480 Ba\n0.009764 0.973818 0.387716 Ba\n0.990236 0.026182 0.887716 Ba\n0.973818 0.990236 0.637716 Ba\n0.026182 0.009764 0.137716 Ba\n0.469420 0.513427 0.373511 Ba\n0.530580 0.486573 0.873511 Ba\n0.513427 0.530580 0.623511 Ba\n0.486573 0.469420 0.123511 Ba\n0.505060 0.978268 0.375406 In\n0.494940 0.021732 0.875406 In\n0.978268 0.494940 0.625406 In\n0.021732 0.505060 0.125406 In\n0.012096 0.505775 0.388936 In\n0.987904 0.494225 0.888936 In\n0.505775 0.987904 0.638936 In\n0.494225 0.012096 0.138936 In\n0.372316 0.687791 0.239983 In\n0.627684 0.312209 0.739983 In\n0.687791 0.627684 0.489983 In\n0.312209 0.372316 0.989983 In\n0.651521 0.330495 0.266023 In\n0.348479 0.669505 0.766023 In\n0.330495 0.348479 0.516023 In\n0.669505 0.651521 0.016023 In\n0.841238 0.836634 0.240662 In\n0.158762 0.163366 0.740662 In\n0.836634 0.158762 0.490662 In\n0.163366 0.841238 0.990662 In\n0.148523 0.174032 0.273592 In\n0.851477 0.825968 0.773592 In\n0.174032 0.851477 0.523592 In\n0.825968 0.148523 0.023592 In\n0.096792 0.902078 0.253219 F\n0.903208 0.097922 0.753219 F\n0.902078 0.903208 0.503219 F\n0.097922 0.096792 0.003219 F\n0.402832 0.399035 0.259745 F\n0.597168 0.600965 0.759745 F\n0.399035 0.597168 0.509745 F\n0.600965 0.402832 0.009745 F\n0.573445 0.858228 0.411420 F\n0.426555 0.141772 0.911420 F\n0.858228 0.426555 0.661420 F\n0.141772 0.573445 0.161420 F\n0.409510 0.126557 0.111865 F\n0.590490 0.873443 0.611865 F\n0.126557 0.590490 0.361865 F\n0.873443 0.409510 0.861865 F\n0.246655 0.266540 0.239718 F\n0.753345 0.733460 0.739718 F\n0.266540 0.753345 0.489718 F\n0.733460 0.246655 0.989718 F\n0.894130 0.965362 0.252637 F\n0.105870 0.034638 0.752637 F\n0.965362 0.105870 0.502637 F\n0.034638 0.894130 0.002637 F\n0.560893 0.280597 0.354123 F\n0.439107 0.719403 0.854123 F\n0.280597 0.439107 0.604123 F\n0.719403 0.560893 0.104123 F\n0.930366 0.801172 0.335274 F\n0.069634 0.198828 0.835274 F\n0.801172 0.069634 0.585274 F\n0.198828 0.930366 0.085274 F\n0.745705 0.878888 0.330643 F\n0.254295 0.121112 0.830643 F\n0.878888 0.254295 0.580643 F\n0.121112 0.745705 0.080643 F\n0.254131 0.757447 0.251552 F\n0.745869 0.242553 0.751552 F\n0.757447 0.745869 0.501552 F\n0.242553 0.254131 0.001552 F\n0.080131 0.285214 0.322559 F\n0.919869 0.714786 0.822559 F\n0.285214 0.919869 0.572559 F\n0.714786 0.080131 0.072559 F\n0.751843 0.894298 0.155368 F\n0.248157 0.105702 0.655368 F\n0.894298 0.248157 0.405368 F\n0.105702 0.751843 0.905368 F\n0.573749 0.114403 0.182886 F\n0.426251 0.885597 0.682886 F\n0.114403 0.426251 0.432886 F\n0.885597 0.573749 0.932886 F\n0.439954 0.707691 0.356298 F\n0.560046 0.292309 0.856298 F\n0.707691 0.560046 0.606298 F\n0.292309 0.439954 0.106298 F\n0.773094 0.717707 0.236077 F\n0.226906 0.282293 0.736077 F\n0.717707 0.226906 0.486077 F\n0.282293 0.773094 0.986077 F\n0.490945 0.612128 0.225455 F\n0.509055 0.387872 0.725455 F\n0.612128 0.509055 0.475455 F\n0.387872 0.490945 0.975455 F\n0.435213 0.799895 0.194264 F\n0.564787 0.200105 0.694264 F\n0.799895 0.564787 0.444264 F\n0.200105 0.435213 0.944264 F\n0.026268 0.102602 0.280462 F\n0.973732 0.897398 0.780462 F\n0.102602 0.973732 0.530462 F\n0.897398 0.026268 0.030462 F\n0.744204 0.375561 0.176760 F\n0.255796 0.624439 0.676760 F\n0.375561 0.255796 0.426760 F\n0.624439 0.744204 0.926760 F\n0.595295 0.458974 0.258212 F\n0.404705 0.541026 0.758212 F\n0.458974 0.404705 0.508212 F\n0.541026 0.595295 0.008212 F\n0.042840 0.468776 0.259871 F\n0.957160 0.531224 0.759871 F\n0.468776 0.957160 0.509871 F\n0.531224 0.042840 0.009871 F\n0.624248 0.041192 0.404099 F\n0.375752 0.958808 0.904099 F\n0.041192 0.375752 0.654099 F\n0.958808 0.624248 0.154099 F\n0.185212 0.078017 0.180105 F\n0.814788 0.921983 0.680105 F\n0.078017 0.814788 0.430105 F\n0.921983 0.185212 0.930105 F\n0.651156 0.644034 0.361679 F\n0.348844 0.355966 0.861679 F\n0.644034 0.348844 0.611679 F\n0.355966 0.651156 0.111679 F\n0.558196 0.299330 0.172073 F\n0.441804 0.700670 0.672073 F\n0.299330 0.441804 0.422073 F\n0.700670 0.558196 0.922073 F\n0.066685 0.214456 0.161519 F\n0.933315 0.785544 0.661519 F\n0.214456 0.933315 0.411519 F\n0.785544 0.066685 0.911519 F\n0.945342 0.618224 0.346468 F\n0.054658 0.381776 0.846468 F\n0.618224 0.054658 0.596468 F\n0.381776 0.945342 0.096468 F\n0.133749 0.138278 0.409043 F\n0.866251 0.861722 0.909043 F\n0.138278 0.866251 0.659043 F\n0.861722 0.133749 0.159043 F\n0.318756 0.575552 0.293916 F\n0.681244 0.424448 0.793916 F\n0.575552 0.681244 0.543916 F\n0.424448 0.318756 0.043916 F\n0.941146 0.813522 0.152375 F\n0.058854 0.186478 0.652375 F\n0.813522 0.058854 0.402375 F\n0.186478 0.941146 0.902375 F\n0.396441 0.896373 0.367752 F\n0.603559 0.103627 0.867752 F\n0.896373 0.603559 0.617752 F\n0.103627 0.396441 0.117752 F\n0.573422 0.951002 0.257879 F\n0.426578 0.048998 0.757879 F\n0.951002 0.426578 0.507879 F\n0.048998 0.573422 0.007879 F\n0.451885 0.102135 0.406054 F\n0.548115 0.897865 0.906054 F\n0.102135 0.548115 0.656054 F\n0.897865 0.451885 0.156054 F\n0.027414 0.574547 0.507029 F\n0.972586 0.425453 0.007029 F\n0.574547 0.972586 0.757029 F\n0.425453 0.027414 0.257029 F\n0.736305 0.222581 0.272485 F\n0.263695 0.777419 0.772485 F\n0.222581 0.263695 0.522485 F\n0.777419 0.736305 0.022485 F\n0.272712 0.110686 0.318543 F\n0.727288 0.889314 0.818543 F\n0.110686 0.727288 0.568543 F\n0.889314 0.272712 0.068543 F\n0.728672 0.397582 0.354191 F\n0.271328 0.602418 0.854191 F\n0.397582 0.271328 0.604191 F\n0.602418 0.728672 0.104191 F\n0.902311 0.434061 0.348281 F\n0.097689 0.565939 0.848281 F\n0.434061 0.097689 0.598281 F\n0.565939 0.902311 0.098281 F\n",
"nsites": 216,
"nelements": 3,
"elements": [
"Ba",
"In",
"F"
],
"chemical_system": "Ba-F-In",
"density": 5.033606256787653,
"density_atomic": 0.0587944552458635,
"volume": 3673.8158232224923,
"volume_molar": 10.242701858222743,
"formula_full": "Ba40 In24 F152",
"formula_reduced": "Ba5In3F19",
"formula_anonymous": "A3B5C19",
"energy": -1210.54255547,
"energy_per_atom": -5.604363682731481,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1140.31855547,
"band_gap": 4.7376000000000005,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 2.4e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:24.019000Z",
"spacegroup": 78
}
]
}