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{
"id": "mp-1038227",
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"structure_string": "Li1 Mg30 Al1 O32\n1.0\n8.489335 0.000000 0.000000\n0.000000 8.489335 0.000000\n0.000000 0.000000 8.486985\nLi Mg Al O\n1 30 1 32\ndirect\n0.500000 0.500000 0.000000 Li\n0.500000 0.000000 0.000000 Mg\n0.000000 0.500000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.254087 0.254087 0.000000 Mg\n0.745913 0.254087 0.000000 Mg\n0.254087 0.745913 0.000000 Mg\n0.745913 0.745913 0.000000 Mg\n0.251405 0.251405 0.500000 Mg\n0.748595 0.251405 0.500000 Mg\n0.251405 0.748595 0.500000 Mg\n0.748595 0.748595 0.500000 Mg\n0.251451 0.000000 0.249940 Mg\n0.748549 0.000000 0.249940 Mg\n0.253795 0.500000 0.247482 Mg\n0.746205 0.500000 0.247482 Mg\n0.251451 0.000000 0.750060 Mg\n0.748549 0.000000 0.750060 Mg\n0.253795 0.500000 0.752518 Mg\n0.746205 0.500000 0.752518 Mg\n0.000000 0.251451 0.249940 Mg\n0.500000 0.253795 0.247482 Mg\n0.000000 0.748549 0.249940 Mg\n0.500000 0.746205 0.247482 Mg\n0.000000 0.251451 0.750060 Mg\n0.500000 0.253795 0.752518 Mg\n0.000000 0.748549 0.750060 Mg\n0.500000 0.746205 0.752518 Mg\n0.000000 0.000000 0.000000 Al\n0.000000 0.000000 0.235718 O\n0.500000 0.000000 0.248853 O\n0.000000 0.500000 0.248853 O\n0.500000 0.500000 0.255592 O\n0.000000 0.000000 0.764282 O\n0.500000 0.000000 0.751147 O\n0.000000 0.500000 0.751147 O\n0.500000 0.500000 0.744408 O\n0.249382 0.249382 0.249794 O\n0.750618 0.249382 0.249794 O\n0.249382 0.750618 0.249794 O\n0.750618 0.750618 0.249794 O\n0.249382 0.249382 0.750206 O\n0.750618 0.249382 0.750206 O\n0.249382 0.750618 0.750206 O\n0.750618 0.750618 0.750206 O\n0.233235 0.000000 0.000000 O\n0.766765 0.000000 0.000000 O\n0.240851 0.500000 0.000000 O\n0.759149 0.500000 0.000000 O\n0.246870 0.000000 0.500000 O\n0.753130 0.000000 0.500000 O\n0.247977 0.500000 0.500000 O\n0.752023 0.500000 0.500000 O\n0.000000 0.233235 0.000000 O\n0.500000 0.240851 0.000000 O\n0.000000 0.766765 0.000000 O\n0.500000 0.759149 0.000000 O\n0.000000 0.246870 0.500000 O\n0.500000 0.247977 0.500000 O\n0.000000 0.753130 0.500000 O\n0.500000 0.752023 0.500000 O\n",
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"formula_full": "Li1 Mg30 Al1 O32",
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},
{
"id": "mp-555089",
"created_at": "2022-09-04T14:40:31.341826Z",
"structure_string": "Sr4 Li16 Ca4 Si8 O32\n1.0\n5.034928 0.000000 0.000000\n0.000000 10.039382 0.000000\n0.000000 0.000000 14.229970\nSr Li Ca Si O\n4 16 4 8 32\ndirect\n0.055407 0.268266 0.250000 Sr\n0.944593 0.731734 0.750000 Sr\n0.055407 0.231734 0.750000 Sr\n0.944593 0.768266 0.250000 Sr\n0.517460 0.224602 0.872281 Li\n0.958833 0.996744 0.627590 Li\n0.041167 0.003256 0.127590 Li\n0.482540 0.724602 0.872281 Li\n0.041167 0.003256 0.372410 Li\n0.517460 0.275398 0.127719 Li\n0.958833 0.503256 0.372410 Li\n0.958833 0.996744 0.872410 Li\n0.517460 0.224602 0.627719 Li\n0.958833 0.503256 0.127590 Li\n0.482540 0.724602 0.627719 Li\n0.041167 0.496744 0.872410 Li\n0.517460 0.275398 0.372281 Li\n0.482540 0.775398 0.372281 Li\n0.482540 0.775398 0.127719 Li\n0.041167 0.496744 0.627590 Li\n0.500000 0.000000 0.500000 Ca\n0.500000 0.500000 0.000000 Ca\n0.500000 0.000000 0.000000 Ca\n0.500000 0.500000 0.500000 Ca\n0.474059 0.975767 0.750000 Si\n0.525941 0.475767 0.750000 Si\n0.474059 0.524233 0.250000 Si\n0.525941 0.024233 0.250000 Si\n0.982599 0.750000 0.000000 Si\n0.017401 0.250000 0.500000 Si\n0.982599 0.750000 0.500000 Si\n0.017401 0.250000 0.000000 Si\n0.665257 0.545053 0.655575 O\n0.581495 0.312376 0.750000 O\n0.210463 0.335165 0.572849 O\n0.210463 0.164835 0.072849 O\n0.334743 0.045053 0.655575 O\n0.334743 0.454947 0.344425 O\n0.665257 0.954947 0.155575 O\n0.789537 0.835165 0.572849 O\n0.178586 0.650369 0.560904 O\n0.797473 0.499919 0.250000 O\n0.797473 0.000081 0.750000 O\n0.821414 0.150369 0.560904 O\n0.178586 0.849631 0.060904 O\n0.665257 0.545053 0.844425 O\n0.581495 0.187624 0.250000 O\n0.665257 0.954947 0.344425 O\n0.178586 0.849631 0.439096 O\n0.202527 0.500081 0.750000 O\n0.821414 0.349631 0.060904 O\n0.821414 0.150369 0.939096 O\n0.202527 0.999919 0.250000 O\n0.178586 0.650369 0.939096 O\n0.210463 0.164835 0.427151 O\n0.789537 0.835165 0.927151 O\n0.334743 0.045053 0.844425 O\n0.334743 0.454947 0.155575 O\n0.418505 0.687624 0.250000 O\n0.210463 0.335165 0.927151 O\n0.418505 0.812376 0.750000 O\n0.789537 0.664835 0.427151 O\n0.789537 0.664835 0.072849 O\n0.821414 0.349631 0.439096 O\n",
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"formula_full": "Sr4 Li16 Ca4 Si8 O32",
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"spacegroup": 57
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{
"id": "mp-680294",
"created_at": "2022-09-04T14:40:28.120716Z",
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0.504321 Tl\n0.575979 0.827457 0.343311 Tl\n0.747714 0.108753 0.495679 Tl\n0.243337 0.420187 0.164388 Tl\n0.575979 0.827457 0.156689 Tl\n0.229334 0.395385 0.840503 Tl\n0.256663 0.920187 0.835612 Tl\n0.082372 0.143153 0.338774 Tl\n0.729334 0.104615 0.659497 Tl\n0.243337 0.420187 0.335612 Tl\n0.075568 0.619727 0.943070 Tl\n0.424021 0.172543 0.843311 Tl\n0.917628 0.856847 0.661226 Tl\n0.090508 0.139081 0.974348 Tl\n0.770666 0.604615 0.340503 Tl\n0.075979 0.672543 0.343311 Tl\n0.417629 0.643153 0.661226 Tl\n0.924021 0.327457 0.656689 Tl\n0.924021 0.327457 0.843311 Tl\n0.417629 0.643153 0.838774 Tl\n0.912068 0.869150 0.250000 Tl\n0.770666 0.604615 0.159497 Tl\n0.090508 0.139081 0.525652 Tl\n0.409492 0.639081 0.474348 Tl\n0.917628 0.856847 0.838774 Tl\n0.424021 0.172543 0.656689 Tl\n0.252286 0.891247 0.995679 Tl\n0.424432 0.119727 0.056930 Tl\n0.587932 0.369150 0.750000 Tl\n0.923447 0.370196 0.250000 Tl\n0.075568 0.619727 0.556930 Tl\n0.743337 0.079813 0.164388 Tl\n0.582372 0.356847 0.338774 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Cl\n0.889366 0.167902 0.750000 Cl\n0.665403 0.979378 0.055974 Cl\n0.096786 0.141973 0.850715 Cl\n0.059427 0.957238 0.750000 Cl\n",
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{
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{
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"structure_string": "Sb2 S2 Cl18\n1.0\n7.134095 -5.627076 0.000000\n7.134095 5.627076 0.000000\n2.695691 0.000000 8.677128\nSb S Cl\n2 2 18\ndirect\n0.500000 0.500000 0.500000 Sb\n0.000000 0.000000 0.000000 Sb\n0.707059 0.707059 0.707059 S\n0.292941 0.292941 0.292941 S\n0.028682 0.028682 0.724653 Cl\n0.971318 0.971318 0.275347 Cl\n0.971318 0.275347 0.971318 Cl\n0.724653 0.028682 0.028682 Cl\n0.028682 0.724653 0.028682 Cl\n0.275347 0.971318 0.971318 Cl\n0.371054 0.674649 0.674649 Cl\n0.325351 0.628946 0.325351 Cl\n0.628946 0.325351 0.325351 Cl\n0.674649 0.371054 0.674649 Cl\n0.325351 0.325351 0.628946 Cl\n0.674649 0.674649 0.371054 Cl\n0.062622 0.340943 0.340943 Cl\n0.659057 0.937378 0.659057 Cl\n0.937378 0.659057 0.659057 Cl\n0.340943 0.062622 0.340943 Cl\n0.340943 0.340943 0.062622 Cl\n0.659057 0.659057 0.937378 Cl\n",
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"id": "mp-561031",
"created_at": "2022-09-04T14:40:33.460453Z",
"structure_string": "Rb16 Mg8 P16 W8 O80\n1.0\n10.007430 0.000000 0.000000\n0.000000 12.857865 0.000000\n0.000000 0.000000 15.686491\nRb Mg P W O\n16 8 16 8 80\ndirect\n0.605712 0.867231 0.107693 Rb\n0.107644 0.173347 0.345715 Rb\n0.392356 0.826653 0.845715 Rb\n0.892356 0.673347 0.154285 Rb\n0.607644 0.173347 0.154285 Rb\n0.394288 0.367231 0.392307 Rb\n0.894288 0.367231 0.107693 Rb\n0.605712 0.632769 0.607693 Rb\n0.107644 0.326653 0.845715 Rb\n0.105712 0.867231 0.392307 Rb\n0.392356 0.673347 0.345715 Rb\n0.894288 0.132769 0.607693 Rb\n0.394288 0.132769 0.892307 Rb\n0.607644 0.326653 0.654285 Rb\n0.105712 0.632769 0.892307 Rb\n0.892356 0.826653 0.654285 Rb\n0.000295 0.874357 0.002393 Mg\n0.999705 0.125643 0.997607 Mg\n0.000295 0.625643 0.502393 Mg\n0.999705 0.374357 0.497607 Mg\n0.500295 0.874357 0.497607 Mg\n0.499705 0.374357 0.002393 Mg\n0.500295 0.625643 0.997607 Mg\n0.499705 0.125643 0.502393 Mg\n0.076556 0.995113 0.834574 P\n0.423444 0.004887 0.334574 P\n0.076556 0.504887 0.334574 P\n0.257887 0.744175 0.592387 P\n0.576556 0.995113 0.665426 P\n0.242113 0.255825 0.092387 P\n0.757887 0.744175 0.907613 P\n0.742113 0.255825 0.407613 P\n0.923444 0.495113 0.665426 P\n0.423444 0.495113 0.834574 P\n0.257887 0.755825 0.092387 P\n0.757887 0.755825 0.407613 P\n0.242113 0.244175 0.592387 P\n0.742113 0.244175 0.907613 P\n0.576556 0.504887 0.165426 P\n0.923444 0.004887 0.165426 P\n0.749436 0.492569 0.857378 W\n0.750564 0.992569 0.857378 W\n0.250564 0.992569 0.642622 W\n0.749436 0.007431 0.357378 W\n0.249436 0.492569 0.642622 W\n0.750564 0.507431 0.357378 W\n0.249436 0.007431 0.142622 W\n0.250564 0.507431 0.142622 W\n0.728937 0.352858 0.346252 O\n0.359968 0.500574 0.049156 O\n0.591998 0.605439 0.113202 O\n0.591253 0.977370 0.906624 O\n0.438690 0.501420 0.213529 O\n0.091998 0.605439 0.386798 O\n0.561310 0.001420 0.286471 O\n0.140032 0.000574 0.049156 O\n0.091253 0.522630 0.093376 O\n0.377331 0.259232 0.048331 O\n0.640032 0.499426 0.950844 O\n0.938690 0.501420 0.286471 O\n0.623761 0.248516 0.468441 O\n0.122669 0.740768 0.548331 O\n0.376239 0.748516 0.031559 O\n0.098809 0.096099 0.885323 O\n0.309908 0.491420 0.764976 O\n0.266604 0.662780 0.158170 O\n0.623761 0.251484 0.968441 O\n0.766604 0.662780 0.341830 O\n0.377331 0.240768 0.548331 O\n0.809908 0.008580 0.235024 O\n0.376239 0.751484 0.531559 O\n0.401191 0.596099 0.885323 O\n0.271063 0.647142 0.653748 O\n0.401191 0.903901 0.385323 O\n0.233396 0.162780 0.158170 O\n0.771063 0.852858 0.346252 O\n0.438690 0.998580 0.713529 O\n0.123761 0.251484 0.531559 O\n0.271063 0.852858 0.153748 O\n0.876239 0.748516 0.468441 O\n0.859968 0.999426 0.950844 O\n0.733396 0.162780 0.341830 O\n0.591998 0.894561 0.613202 O\n0.908747 0.477370 0.906624 O\n0.408002 0.394561 0.886798 O\n0.901191 0.596099 0.614677 O\n0.877331 0.259232 0.451669 O\n0.309908 0.008580 0.264976 O\n0.771063 0.647142 0.846252 O\n0.228937 0.352858 0.153748 O\n0.809908 0.491420 0.735024 O\n0.859968 0.500574 0.450844 O\n0.877331 0.240768 0.951669 O\n0.190092 0.508580 0.264976 O\n0.938690 0.998580 0.786471 O\n0.091998 0.894561 0.886798 O\n0.233396 0.337220 0.658170 O\n0.728937 0.147142 0.846252 O\n0.266604 0.837220 0.658170 O\n0.640032 0.000574 0.450844 O\n0.908002 0.394561 0.613202 O\n0.622669 0.740768 0.951669 O\n0.733396 0.337220 0.841830 O\n0.228937 0.147142 0.653748 O\n0.408747 0.477370 0.593376 O\n0.622669 0.759232 0.451669 O\n0.908002 0.105439 0.113202 O\n0.123761 0.248516 0.031559 O\n0.908747 0.022630 0.406624 O\n0.359968 0.999426 0.549156 O\n0.061310 0.001420 0.213529 O\n0.408747 0.022630 0.093376 O\n0.766604 0.837220 0.841830 O\n0.561310 0.498580 0.786471 O\n0.408002 0.105439 0.386798 O\n0.690092 0.508580 0.235024 O\n0.122669 0.759232 0.048331 O\n0.061310 0.498580 0.713529 O\n0.876239 0.751484 0.968441 O\n0.598809 0.403901 0.114677 O\n0.140032 0.499426 0.549156 O\n0.091253 0.977370 0.593376 O\n0.098809 0.403901 0.385323 O\n0.690092 0.991420 0.735024 O\n0.598809 0.096099 0.614677 O\n0.591253 0.522630 0.406624 O\n0.901191 0.903901 0.114677 O\n0.190092 0.991420 0.764976 O\n",
"nsites": 128,
"nelements": 5,
"elements": [
"Rb",
"Mg",
"P",
"W",
"O"
],
"chemical_system": "Mg-O-P-Rb-W",
"density": 3.9555995257346246,
"density_atomic": 0.06341510887181981,
"volume": 2018.4464282593106,
"volume_molar": 9.496381646481884,
"formula_full": "Rb16 Mg8 P16 W8 O80",
"formula_reduced": "Rb2MgP2WO10",
"formula_anonymous": "ABC2D2E10",
"energy": -956.88753324,
"energy_per_atom": -7.4756838534375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -866.42353324,
"band_gap": 3.1724,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:00.588000Z",
"spacegroup": 61
}
]
}