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{
"id": "mp-1198425",
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"structure_string": "Ga4 B4 P8 H20 N4 O36\n1.0\n0.000000 -8.605267 0.000000\n-9.200349 0.000000 2.162062\n0.141810 0.000000 -9.696238\nGa B P H N O\n4 4 8 20 4 36\ndirect\n0.658623 0.200902 0.934234 Ga\n0.158623 0.799098 0.565766 Ga\n0.341377 0.799098 0.065766 Ga\n0.841377 0.200902 0.434234 Ga\n0.452951 0.336602 0.194728 B\n0.952951 0.663398 0.305272 B\n0.547049 0.663398 0.805272 B\n0.047049 0.336602 0.694728 B\n0.564699 0.071832 0.207250 P\n0.064699 0.928168 0.292750 P\n0.435301 0.928168 0.792750 P\n0.935301 0.071832 0.707250 P\n0.734831 0.416620 0.723392 P\n0.234831 0.583380 0.776608 P\n0.265169 0.583380 0.276608 P\n0.765169 0.416620 0.223392 P\n0.444014 0.389030 0.996737 H\n0.944014 0.610970 0.503263 H\n0.555986 0.610970 0.003263 H\n0.055986 0.389030 0.496737 H\n0.534110 0.790315 0.511069 H\n0.034110 0.209685 0.988931 H\n0.465890 0.209685 0.488931 H\n0.965890 0.790315 0.011069 H\n0.670317 0.721752 0.385867 H\n0.170317 0.278248 0.114133 H\n0.329683 0.278248 0.614133 H\n0.829683 0.721752 0.885867 H\n0.683552 0.896258 0.481213 H\n0.183552 0.103742 0.018787 H\n0.316448 0.103742 0.518787 H\n0.816448 0.896258 0.981213 H\n0.543100 0.845360 0.357356 H\n0.043100 0.154640 0.142644 H\n0.456900 0.154640 0.642644 H\n0.956900 0.845360 0.857356 H\n0.607430 0.813287 0.435454 N\n0.107430 0.186713 0.064546 N\n0.392570 0.186713 0.564546 N\n0.892570 0.813287 0.935454 N\n0.662516 0.073739 0.074470 O\n0.162516 0.926261 0.425530 O\n0.337484 0.926261 0.925530 O\n0.837484 0.073739 0.574470 O\n0.841786 0.102166 0.846839 O\n0.341786 0.897834 0.653161 O\n0.158214 0.897834 0.153161 O\n0.658214 0.102166 0.346839 O\n0.517014 0.074405 0.801050 O\n0.017014 0.925595 0.698950 O\n0.482986 0.925595 0.198950 O\n0.982986 0.074405 0.301050 O\n0.633719 0.344568 0.816001 O\n0.133719 0.655432 0.683999 O\n0.366281 0.655432 0.183999 O\n0.866281 0.344568 0.316001 O\n0.463814 0.305666 0.036322 O\n0.963814 0.694334 0.463678 O\n0.536186 0.694334 0.963678 O\n0.036186 0.305666 0.536322 O\n0.787561 0.350461 0.064587 O\n0.287561 0.649539 0.435413 O\n0.212439 0.649539 0.935413 O\n0.712439 0.350461 0.564587 O\n0.911235 0.419418 0.765309 O\n0.411235 0.580582 0.734691 O\n0.088765 0.580582 0.234691 O\n0.588765 0.419418 0.265309 O\n0.435202 0.194310 0.227882 O\n0.935202 0.805690 0.272118 O\n0.564798 0.805690 0.772118 O\n0.064798 0.194310 0.727882 O\n0.693391 0.584373 0.758420 O\n0.193391 0.415627 0.741580 O\n0.306609 0.415627 0.241580 O\n0.806609 0.584373 0.258420 O\n",
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],
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"density": 2.652623437890032,
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"formula_full": "Ga4 B4 P8 H20 N4 O36",
"formula_reduced": "GaBP2H5NO9",
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},
{
"id": "mp-556567",
"created_at": "2022-09-04T14:39:15.790314Z",
"structure_string": "Ba4 H64 C16 S16 N8 O40\n1.0\n8.171641 0.000000 0.000000\n0.000000 8.313482 0.000000\n0.000000 4.785502 23.410974\nBa H C S N O\n4 64 16 16 8 40\ndirect\n0.314302 0.123593 0.067353 Ba\n0.685698 0.876407 0.932647 Ba\n0.814302 0.876407 0.432647 Ba\n0.185698 0.123593 0.567353 Ba\n0.089484 0.092375 0.805851 H\n0.228678 0.017676 0.434731 H\n0.763086 0.433929 0.247933 H\n0.282649 0.502109 0.184184 H\n0.212977 0.750929 0.926039 H\n0.259373 0.534528 0.938782 H\n0.905128 0.096619 0.763666 H\n0.601247 0.844238 0.085030 H\n0.910516 0.907625 0.194149 H\n0.497789 0.606416 0.871380 H\n0.094872 0.903381 0.236334 H\n0.736914 0.433929 0.747933 H\n0.002211 0.606416 0.371380 H\n0.101247 0.155762 0.414970 H\n0.602168 0.930763 0.767377 H\n0.712977 0.249071 0.573961 H\n0.067446 0.442068 0.738834 H\n0.567446 0.557932 0.761166 H\n0.728678 0.982324 0.065269 H\n0.029416 0.522187 0.122303 H\n0.263086 0.566071 0.252067 H\n0.430397 0.684456 0.660422 H\n0.502211 0.393584 0.128620 H\n0.066880 0.604649 0.961877 H\n0.638077 0.644503 0.640663 H\n0.997789 0.393584 0.628620 H\n0.217351 0.502109 0.684184 H\n0.621469 0.252402 0.155218 H\n0.861923 0.644503 0.140663 H\n0.932554 0.557932 0.261166 H\n0.236914 0.566071 0.752067 H\n0.740627 0.465472 0.061218 H\n0.566880 0.395351 0.538123 H\n0.970584 0.477813 0.877697 H\n0.410516 0.092375 0.305851 H\n0.102168 0.069237 0.732623 H\n0.433120 0.604649 0.461877 H\n0.361923 0.355497 0.359337 H\n0.771322 0.982324 0.565269 H\n0.398753 0.155762 0.914970 H\n0.397832 0.069237 0.232623 H\n0.405128 0.903381 0.736334 H\n0.878531 0.252402 0.655218 H\n0.930397 0.315544 0.839578 H\n0.787023 0.249071 0.073961 H\n0.287023 0.750929 0.426039 H\n0.138077 0.355497 0.859337 H\n0.271322 0.017676 0.934731 H\n0.759373 0.465472 0.561218 H\n0.898753 0.844238 0.585030 H\n0.717351 0.497891 0.815816 H\n0.933120 0.395351 0.038123 H\n0.529416 0.477813 0.377697 H\n0.121469 0.747598 0.344782 H\n0.594872 0.096619 0.263666 H\n0.897832 0.930763 0.267377 H\n0.470584 0.522187 0.622303 H\n0.069603 0.684456 0.160422 H\n0.589484 0.907625 0.694149 H\n0.240627 0.534528 0.438782 H\n0.569603 0.315544 0.339578 H\n0.782649 0.497891 0.315816 H\n0.432554 0.442068 0.238834 H\n0.378531 0.747598 0.844782 H\n0.528353 0.954863 0.728347 C\n0.991615 0.643655 0.128734 C\n0.847604 0.460681 0.280407 C\n0.196953 0.632386 0.954963 C\n0.491615 0.356345 0.371266 C\n0.152396 0.539319 0.719593 C\n0.652396 0.460681 0.780407 C\n0.471647 0.045137 0.271653 C\n0.971647 0.954863 0.228347 C\n0.508385 0.643655 0.628734 C\n0.008385 0.356345 0.871266 C\n0.803047 0.367614 0.045037 C\n0.028353 0.045137 0.771653 C\n0.347604 0.539319 0.219593 C\n0.696953 0.367614 0.545037 C\n0.303047 0.632386 0.454963 C\n0.211462 0.640649 0.521512 S\n0.483546 0.788412 0.563845 S\n0.509369 0.170272 0.704361 S\n0.535878 0.280726 0.807278 S\n0.990631 0.170272 0.204361 S\n0.711462 0.359351 0.978488 S\n0.009369 0.829728 0.795639 S\n0.035878 0.719274 0.692722 S\n0.490631 0.829728 0.295639 S\n0.964122 0.280726 0.307278 S\n0.983546 0.211588 0.936155 S\n0.016454 0.788412 0.063845 S\n0.788538 0.359351 0.478488 S\n0.464122 0.719274 0.192722 S\n0.288538 0.640649 0.021512 S\n0.516454 0.211588 0.436155 S\n0.204206 0.790670 0.044607 N\n0.704206 0.209330 0.455393 N\n0.429560 0.242932 0.755439 N\n0.295794 0.790670 0.544607 N\n0.929560 0.757068 0.744561 N\n0.795794 0.209330 0.955393 N\n0.570440 0.757068 0.244561 N\n0.070440 0.242932 0.255439 N\n0.486827 0.725641 0.862727 O\n0.259511 0.481729 0.059728 O\n0.609757 0.801521 0.342185 O\n0.079387 0.326120 0.348760 O\n0.740489 0.518271 0.940272 O\n0.013173 0.725641 0.362727 O\n0.390243 0.198479 0.657815 O\n0.325477 0.765762 0.310981 O\n0.884692 0.951827 0.559086 O\n0.674523 0.234238 0.689019 O\n0.115308 0.048173 0.440914 O\n0.759511 0.518271 0.440272 O\n0.384692 0.048173 0.940914 O\n0.513173 0.274359 0.137273 O\n0.902546 0.740841 0.022589 O\n0.987195 0.951659 0.076730 O\n0.174523 0.765762 0.810981 O\n0.579387 0.673880 0.151240 O\n0.849143 0.148759 0.331455 O\n0.420613 0.326120 0.848760 O\n0.150857 0.851241 0.668545 O\n0.920613 0.673880 0.651240 O\n0.097454 0.259159 0.977411 O\n0.012805 0.048341 0.923270 O\n0.615308 0.951827 0.059086 O\n0.040366 0.686232 0.511187 O\n0.825477 0.234238 0.189019 O\n0.240489 0.481729 0.559728 O\n0.402546 0.259159 0.477411 O\n0.890243 0.801521 0.842185 O\n0.597454 0.740841 0.522589 O\n0.459634 0.686232 0.011187 O\n0.109757 0.198479 0.157815 O\n0.487195 0.048341 0.423270 O\n0.349143 0.851241 0.168545 O\n0.512805 0.951659 0.576730 O\n0.540366 0.313768 0.988813 O\n0.650857 0.148759 0.831455 O\n0.959634 0.313768 0.488813 O\n0.986827 0.274359 0.637273 O\n",
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"formula_full": "Ba4 H64 C16 S16 N8 O40",
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{
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"structure_string": "Bi20 Br4 O28\n1.0\n2.721344 -8.237742 0.000000\n2.721344 8.237742 0.000000\n0.000000 0.000000 23.773791\nBi Br O\n20 4 28\ndirect\n0.385769 0.042590 0.060829 Bi\n0.284150 0.284150 0.201694 Bi\n0.784150 0.784150 0.298306 Bi\n0.985169 0.634300 0.190736 Bi\n0.014831 0.365700 0.809264 Bi\n0.134300 0.485169 0.309264 Bi\n0.514831 0.865700 0.690736 Bi\n0.885769 0.542590 0.439171 Bi\n0.114231 0.457410 0.560829 Bi\n0.634300 0.985169 0.190736 Bi\n0.865700 0.514831 0.690736 Bi\n0.614231 0.957410 0.939171 Bi\n0.215850 0.215850 0.701694 Bi\n0.457410 0.114231 0.560829 Bi\n0.957410 0.614231 0.939171 Bi\n0.042590 0.385769 0.060829 Bi\n0.542590 0.885769 0.439171 Bi\n0.365700 0.014831 0.809264 Bi\n0.715850 0.715850 0.798306 Bi\n0.485169 0.134300 0.309264 Bi\n0.318879 0.318879 0.394784 Br\n0.818879 0.818879 0.105216 Br\n0.681121 0.681121 0.605216 Br\n0.181121 0.181121 0.894784 Br\n0.992840 0.611501 0.850235 O\n0.270115 0.770115 0.250000 O\n0.611501 0.992840 0.850235 O\n0.729885 0.229885 0.750000 O\n0.553977 0.390860 0.746963 O\n0.390860 0.553977 0.746963 O\n0.111501 0.492840 0.649765 O\n0.629930 0.038804 0.049966 O\n0.492840 0.111501 0.649765 O\n0.538804 0.129930 0.450034 O\n0.370070 0.961196 0.950034 O\n0.770115 0.270115 0.250000 O\n0.609140 0.446023 0.253037 O\n0.053977 0.890860 0.753037 O\n0.038804 0.629930 0.049966 O\n0.507160 0.888499 0.350235 O\n0.961196 0.370070 0.950034 O\n0.109140 0.946023 0.246963 O\n0.946023 0.109140 0.246963 O\n0.229885 0.729885 0.750000 O\n0.388499 0.007160 0.149765 O\n0.890860 0.053977 0.753037 O\n0.007160 0.388499 0.149765 O\n0.446023 0.609140 0.253037 O\n0.888499 0.507160 0.350235 O\n0.129930 0.538804 0.450034 O\n0.870070 0.461196 0.549966 O\n0.461196 0.870070 0.549966 O\n",
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{
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"structure_string": "Lu1 Al8 Fe4\n1.0\n-4.326901 4.326901 2.506573\n4.326901 -4.326901 2.506573\n4.326901 4.326901 -2.506573\nLu Al Fe\n1 8 4\ndirect\n0.000000 0.000000 0.000000 Lu\n0.000000 0.339167 0.339167 Al\n0.280644 0.500000 0.780644 Al\n0.500000 0.280644 0.780644 Al\n0.500000 0.719356 0.219356 Al\n0.719356 0.500000 0.219356 Al\n0.000000 0.660833 0.660833 Al\n0.339167 0.000000 0.339167 Al\n0.660833 0.000000 0.660833 Al\n0.500000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.000000 0.000000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n",
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{
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"structure_string": "Cs2 K1 Bi1 F6\n1.0\n0.000000 4.883971 4.883971\n4.883971 0.000000 4.883971\n4.883971 4.883971 0.000000\nCs K Bi F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Bi\n0.766532 0.233468 0.233468 F\n0.233468 0.233468 0.766532 F\n0.233468 0.766532 0.766532 F\n0.233468 0.766532 0.233468 F\n0.766532 0.233468 0.766532 F\n0.766532 0.766532 0.233468 F\n",
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{
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"id": "mp-28198",
"created_at": "2022-09-04T14:39:25.204782Z",
"structure_string": "Rb6 In6 I24\n1.0\n8.105396 -12.767653 0.000000\n8.105396 12.767653 0.000000\n-12.006261 0.000000 9.195657\nRb In I\n6 6 24\ndirect\n0.876422 0.688616 0.092834 Rb\n0.092834 0.876422 0.688616 Rb\n0.688616 0.092834 0.876422 Rb\n0.188616 0.376422 0.592834 Rb\n0.592834 0.188616 0.376422 Rb\n0.376422 0.592834 0.188616 Rb\n0.863328 0.075163 0.681250 In\n0.681250 0.863328 0.075163 In\n0.075163 0.681250 0.863328 In\n0.575163 0.363328 0.181250 In\n0.181250 0.575163 0.363328 In\n0.363328 0.181250 0.575163 In\n0.963127 0.114984 0.909653 I\n0.909653 0.963127 0.114984 I\n0.114984 0.909653 0.963127 I\n0.614984 0.463127 0.409653 I\n0.409653 0.614984 0.463127 I\n0.463127 0.409653 0.614984 I\n0.073747 0.329353 0.782193 I\n0.782193 0.073747 0.329353 I\n0.329353 0.782193 0.073747 I\n0.829353 0.573747 0.282193 I\n0.282193 0.829353 0.573747 I\n0.573747 0.282193 0.829353 I\n0.616472 0.008100 0.550690 I\n0.550690 0.616472 0.008100 I\n0.008100 0.550690 0.616472 I\n0.508100 0.116472 0.050690 I\n0.050690 0.508100 0.116472 I\n0.116472 0.050690 0.508100 I\n0.792564 0.846160 0.475743 I\n0.475743 0.792564 0.846160 I\n0.846160 0.475743 0.792564 I\n0.346160 0.292564 0.975743 I\n0.975743 0.346160 0.292564 I\n0.292564 0.975743 0.346160 I\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Rb",
"In",
"I"
],
"chemical_system": "I-In-Rb",
"density": 3.7057528383916076,
"density_atomic": 0.018914916692290045,
"volume": 1903.2597703522556,
"volume_molar": 31.838050666407103,
"formula_full": "Rb6 In6 I24",
"formula_reduced": "RbInI4",
"formula_anonymous": "ABC4",
"energy": -100.13611018,
"energy_per_atom": -2.781558616111111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -91.04011018,
"band_gap": 2.6223,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.003627,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:24.979000Z",
"spacegroup": 161
}
]
}