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{
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{
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{
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"structure_string": "Ba4 Ca2 V4 P8 O36\n1.0\n7.120311 0.000000 0.000000\n0.000000 7.368924 0.000000\n0.000000 3.398227 14.366933\nBa Ca V P O\n4 2 4 8 36\ndirect\n0.486406 0.628832 0.429701 Ba\n0.023914 0.385792 0.572000 Ba\n0.976086 0.385792 0.072000 Ba\n0.513594 0.628832 0.929701 Ba\n0.772347 0.184941 0.842503 Ca\n0.227653 0.184941 0.342503 Ca\n0.765640 0.840514 0.666835 V\n0.733726 0.163337 0.331415 V\n0.234360 0.840514 0.166835 V\n0.266274 0.163337 0.831415 V\n0.968667 0.871585 0.500450 P\n0.464773 0.130577 0.001352 P\n0.466727 0.456921 0.194299 P\n0.031333 0.871585 0.000450 P\n0.971493 0.544357 0.303976 P\n0.533273 0.456921 0.694299 P\n0.028507 0.544357 0.803976 P\n0.535227 0.130577 0.501352 P\n0.914846 0.347167 0.279280 O\n0.160875 0.792007 0.491281 O\n0.585431 0.655524 0.711523 O\n0.950431 0.978671 0.582983 O\n0.065417 0.029345 0.908569 O\n0.458039 0.352224 0.795100 O\n0.085154 0.347167 0.779280 O\n0.310338 0.280068 0.977882 O\n0.612133 0.477441 0.118416 O\n0.387867 0.477441 0.618416 O\n0.839125 0.792007 0.991281 O\n0.957508 0.656786 0.706430 O\n0.414569 0.655524 0.211523 O\n0.430147 0.983243 0.092353 O\n0.541961 0.352224 0.295100 O\n0.227490 0.945737 0.253623 O\n0.865179 0.484494 0.872735 O\n0.134821 0.484494 0.372735 O\n0.336266 0.208896 0.493200 O\n0.772510 0.945737 0.753623 O\n0.190348 0.725436 0.025241 O\n0.192561 0.636468 0.837937 O\n0.934583 0.029345 0.408569 O\n0.569853 0.983243 0.592353 O\n0.450050 0.024236 0.916024 O\n0.042492 0.656786 0.206430 O\n0.277650 0.054325 0.749472 O\n0.722350 0.054325 0.249472 O\n0.663734 0.208896 0.993200 O\n0.549950 0.024236 0.416024 O\n0.287784 0.349492 0.183557 O\n0.049569 0.978671 0.082983 O\n0.689662 0.280068 0.477882 O\n0.712216 0.349492 0.683557 O\n0.809652 0.725436 0.525241 O\n0.807439 0.636468 0.337937 O\n",
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{
"id": "mp-1208075",
"created_at": "2022-09-04T14:42:15.755949Z",
"structure_string": "Y6 Co30 Si18\n1.0\n0.000000 0.000000 -3.689253\n-7.347380 -12.726035 0.000000\n-7.347380 12.726035 0.000000\nY Co Si\n6 30 18\ndirect\n0.750000 0.706807 0.099867 Y\n0.250000 0.293193 0.900133 Y\n0.750000 0.393061 0.293193 Y\n0.250000 0.606939 0.706807 Y\n0.750000 0.900133 0.606939 Y\n0.250000 0.099867 0.393061 Y\n0.750000 0.587082 0.852473 Co\n0.250000 0.412918 0.147527 Co\n0.750000 0.265391 0.412918 Co\n0.250000 0.734609 0.587082 Co\n0.750000 0.147527 0.734609 Co\n0.250000 0.852473 0.265391 Co\n0.750000 0.459406 0.533477 Co\n0.250000 0.540594 0.466523 Co\n0.750000 0.074071 0.540594 Co\n0.250000 0.925929 0.459406 Co\n0.750000 0.466523 0.925929 Co\n0.250000 0.533477 0.074071 Co\n0.750000 0.903001 0.029104 Co\n0.250000 0.096999 0.970896 Co\n0.750000 0.126103 0.096999 Co\n0.250000 0.873897 0.903001 Co\n0.750000 0.970896 0.873897 Co\n0.250000 0.029104 0.126103 Co\n0.750000 0.773986 0.346678 Co\n0.250000 0.226014 0.653322 Co\n0.750000 0.572692 0.226014 Co\n0.250000 0.427308 0.773986 Co\n0.750000 0.653322 0.427308 Co\n0.250000 0.346678 0.572692 Co\n0.750000 0.951889 0.218400 Co\n0.250000 0.048111 0.781600 Co\n0.750000 0.266511 0.048111 Co\n0.250000 0.733489 0.951889 Co\n0.750000 0.781600 0.733489 Co\n0.250000 0.218400 0.266511 Co\n0.750000 0.442955 0.681533 Si\n0.250000 0.557045 0.318467 Si\n0.750000 0.238578 0.557045 Si\n0.250000 0.761422 0.442955 Si\n0.750000 0.318467 0.761422 Si\n0.250000 0.681533 0.238578 Si\n0.750000 0.753542 0.871510 Si\n0.250000 0.246458 0.128490 Si\n0.750000 0.117969 0.246458 Si\n0.250000 0.882031 0.753542 Si\n0.750000 0.128490 0.882031 Si\n0.250000 0.871510 0.117969 Si\n0.750000 0.937082 0.368982 Si\n0.250000 0.062918 0.631018 Si\n0.750000 0.431900 0.062918 Si\n0.250000 0.568100 0.937082 Si\n0.750000 0.631018 0.568100 Si\n0.250000 0.368982 0.431900 Si\n",
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{
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{
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"id": "mp-1228466",
"created_at": "2022-09-04T14:43:52.720092Z",
"structure_string": "Ba12 Nd4 Al8 O30\n1.0\n10.139213 5.899562 0.000000\n-10.139213 5.899562 0.000000\n0.000000 0.101746 7.113681\nBa Nd Al O\n12 4 8 30\ndirect\n0.002537 0.000998 0.500857 Ba\n0.000998 0.002537 0.000857 Ba\n0.828889 0.656899 0.316790 Ba\n0.345565 0.170797 0.320754 Ba\n0.822338 0.171299 0.320688 Ba\n0.170797 0.345565 0.820754 Ba\n0.656899 0.828889 0.816790 Ba\n0.171299 0.822338 0.820688 Ba\n0.518907 0.040190 0.653052 Ba\n0.040190 0.518907 0.153052 Ba\n0.667567 0.333848 0.005993 Ba\n0.333848 0.667567 0.505993 Ba\n0.956478 0.477918 0.649964 Nd\n0.518986 0.480784 0.646786 Nd\n0.477918 0.956478 0.149964 Nd\n0.480784 0.518986 0.146786 Nd\n0.660235 0.334305 0.463320 Al\n0.334305 0.660235 0.963320 Al\n0.812852 0.637856 0.810020 Al\n0.365994 0.185982 0.826640 Al\n0.815610 0.178679 0.818600 Al\n0.185982 0.365994 0.326640 Al\n0.637856 0.812852 0.310020 Al\n0.178679 0.815610 0.318600 Al\n0.104604 0.207482 0.228791 O\n0.800782 0.888945 0.224947 O\n0.090432 0.886885 0.219354 O\n0.888945 0.800782 0.724947 O\n0.207482 0.104604 0.728791 O\n0.886885 0.090432 0.719354 O\n0.743431 0.505216 0.640682 O\n0.499965 0.261096 0.649205 O\n0.755108 0.254949 0.650396 O\n0.261096 0.499965 0.149205 O\n0.505216 0.743431 0.140682 O\n0.254949 0.755108 0.150396 O\n0.586430 0.179259 0.320014 O\n0.821573 0.414949 0.344111 O\n0.582694 0.417032 0.325470 O\n0.414948 0.821573 0.844111 O\n0.179259 0.586430 0.820014 O\n0.417032 0.582694 0.825470 O\n0.330677 0.399675 0.450884 O\n0.601237 0.924503 0.421573 O\n0.074625 0.681754 0.472488 O\n0.600928 0.669264 0.444736 O\n0.080204 0.396724 0.473409 O\n0.323100 0.930928 0.429548 O\n0.669264 0.600928 0.944736 O\n0.396724 0.080204 0.973409 O\n0.930928 0.323100 0.929548 O\n0.399675 0.330677 0.950884 O\n0.924503 0.601237 0.921573 O\n0.681754 0.074625 0.972488 O\n",
"nsites": 54,
"nelements": 4,
"elements": [
"Ba",
"Nd",
"Al",
"O"
],
"chemical_system": "Al-Ba-Nd-O",
"density": 5.698906898528361,
"density_atomic": 0.063452006755806,
"volume": 851.0369137388846,
"volume_molar": 9.490859419428778,
"formula_full": "Ba12 Nd4 Al8 O30",
"formula_reduced": "Ba6Nd2Al4O15",
"formula_anonymous": "A2B4C6D15",
"energy": -400.43749948,
"energy_per_atom": -7.415509249629629,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -379.82749948,
"band_gap": 3.8495,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000435,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:20.435000Z",
"spacegroup": 9
}
]
}