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{
"id": "mp-1173258",
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"structure_string": "Sr16 Rh8 O32\n1.0\n5.402986 -0.023716 -1.265524\n-0.264300 5.404782 -1.238588\n0.750151 0.627565 27.155327\nSr Rh O\n16 8 32\ndirect\n0.078055 0.581787 0.573952 Sr\n0.173988 0.180353 0.676711 Sr\n0.331238 0.328409 0.824303 Sr\n0.063281 0.578626 0.073352 Sr\n0.438860 0.934382 0.926267 Sr\n0.172613 0.181103 0.175673 Sr\n0.323609 0.322610 0.323524 Sr\n0.426469 0.927837 0.426158 Sr\n0.574542 0.072431 0.574033 Sr\n0.670521 0.671171 0.676850 Sr\n0.834624 0.836773 0.824185 Sr\n0.568939 0.079947 0.073819 Sr\n0.927099 0.437605 0.925843 Sr\n0.664598 0.675211 0.175735 Sr\n0.828907 0.829053 0.323482 Sr\n0.918910 0.423301 0.426103 Sr\n0.000966 0.001153 0.499977 Rh\n0.252582 0.753281 0.750632 Rh\n0.001729 0.005022 0.999691 Rh\n0.247483 0.751293 0.249500 Rh\n0.500427 0.500309 0.500096 Rh\n0.752574 0.253387 0.750599 Rh\n0.498192 0.504986 0.999803 Rh\n0.748394 0.251650 0.249590 Rh\n0.056440 0.451956 0.752034 O\n0.084829 0.070623 0.580156 O\n0.178767 0.659172 0.670576 O\n0.051057 0.449959 0.250331 O\n0.325282 0.846681 0.830507 O\n0.195622 0.695462 0.497075 O\n0.421026 0.435003 0.919906 O\n0.082553 0.089130 0.079536 O\n0.304518 0.198621 0.500486 O\n0.173395 0.665862 0.169458 O\n0.448337 0.054505 0.749235 O\n0.320925 0.838509 0.329730 O\n0.302525 0.199324 0.998378 O\n0.558098 0.559504 0.754524 O\n0.429140 0.415694 0.420039 O\n0.195140 0.701645 0.000571 O\n0.575054 0.591272 0.580239 O\n0.444696 0.053332 0.248785 O\n0.669788 0.184719 0.670514 O\n0.551934 0.556363 0.252415 O\n0.834885 0.323217 0.830447 O\n0.697987 0.803628 0.499730 O\n0.913814 0.920464 0.919857 O\n0.580052 0.584668 0.079851 O\n0.806394 0.306287 0.502965 O\n0.663366 0.181167 0.169628 O\n0.946515 0.947314 0.746846 O\n0.834025 0.322636 0.329725 O\n0.699128 0.810237 0.001613 O\n0.912840 0.927855 0.419885 O\n0.800842 0.306490 0.998360 O\n0.942424 0.946622 0.246723 O\n",
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{
"id": "mp-1212639",
"created_at": "2022-09-04T14:40:43.083563Z",
"structure_string": "K8 Cu4 Cl16\n1.0\n7.053558 0.000000 0.000000\n0.000000 9.346490 0.000000\n0.000000 0.000000 12.171774\nK Cu Cl\n8 4 16\ndirect\n0.250000 0.994064 0.172825 K\n0.750000 0.005936 0.827175 K\n0.750000 0.505936 0.672825 K\n0.250000 0.494064 0.327175 K\n0.250000 0.647009 0.916683 K\n0.750000 0.352991 0.083317 K\n0.750000 0.852991 0.416683 K\n0.250000 0.147009 0.583317 K\n0.250000 0.724773 0.575005 Cu\n0.750000 0.275227 0.424995 Cu\n0.750000 0.775227 0.075005 Cu\n0.250000 0.224773 0.924995 Cu\n0.981435 0.804120 0.652586 Cl\n0.018565 0.195880 0.347414 Cl\n0.018565 0.695880 0.152586 Cl\n0.481435 0.195880 0.347414 Cl\n0.981435 0.304120 0.847414 Cl\n0.518565 0.804120 0.652586 Cl\n0.518565 0.304120 0.847414 Cl\n0.481435 0.695880 0.152586 Cl\n0.250000 0.484609 0.597460 Cl\n0.750000 0.515391 0.402540 Cl\n0.750000 0.015391 0.097460 Cl\n0.250000 0.984609 0.902540 Cl\n0.250000 0.332765 0.090028 Cl\n0.750000 0.667235 0.909972 Cl\n0.750000 0.167235 0.590028 Cl\n0.250000 0.832765 0.409972 Cl\n",
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{
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"created_at": "2022-09-04T14:43:46.229033Z",
"structure_string": "Li8 B20 Sb4 O40\n1.0\n16.310320 0.000000 0.000000\n0.000000 6.955512 0.000000\n0.000000 0.691984 7.073988\nLi B Sb O\n8 20 4 40\ndirect\n0.843057 0.968049 0.105942 Li\n0.656943 0.468049 0.105942 Li\n0.091240 0.415658 0.323652 Li\n0.408760 0.915658 0.323652 Li\n0.591240 0.084342 0.676348 Li\n0.908760 0.584342 0.676348 Li\n0.343057 0.531951 0.894058 Li\n0.156943 0.031951 0.894058 Li\n0.974920 0.103624 0.197703 B\n0.525080 0.603624 0.197703 B\n0.236037 0.523235 0.225101 B\n0.263963 0.023235 0.225101 B\n0.483281 0.263814 0.259926 B\n0.016719 0.763814 0.259926 B\n0.384467 0.524988 0.317211 B\n0.115533 0.024988 0.317211 B\n0.727018 0.424794 0.452870 B\n0.772982 0.924794 0.452870 B\n0.227018 0.075206 0.547130 B\n0.272982 0.575206 0.547130 B\n0.884467 0.975012 0.682789 B\n0.615533 0.475012 0.682789 B\n0.983281 0.236186 0.740074 B\n0.516719 0.736186 0.740074 B\n0.736037 0.976765 0.774899 B\n0.763963 0.476765 0.774899 B\n0.474920 0.396376 0.802297 B\n0.025080 0.896376 0.802297 B\n0.866986 0.490668 0.168352 Sb\n0.633014 0.990668 0.168352 Sb\n0.366986 0.009332 0.831648 Sb\n0.133014 0.509332 0.831648 Sb\n0.170327 0.511923 0.108090 O\n0.329673 0.011923 0.108090 O\n0.905960 0.216187 0.156138 O\n0.594040 0.716187 0.156138 O\n0.183690 0.038493 0.168389 O\n0.538632 0.407295 0.175690 O\n0.316310 0.538493 0.168389 O\n0.961368 0.907295 0.175690 O\n0.500297 0.074185 0.254996 O\n0.999703 0.574185 0.254996 O\n0.750322 0.382071 0.275396 O\n0.049577 0.165574 0.251465 O\n0.749678 0.882071 0.275396 O\n0.450423 0.665574 0.251465 O\n0.414546 0.328532 0.345137 O\n0.085454 0.828532 0.345137 O\n0.214791 0.514627 0.418711 O\n0.285209 0.014627 0.418711 O\n0.647230 0.407109 0.507640 O\n0.147230 0.092891 0.492360 O\n0.852770 0.907109 0.507640 O\n0.352770 0.592891 0.492360 O\n0.714791 0.985373 0.581289 O\n0.785209 0.485373 0.581289 O\n0.914546 0.171468 0.654863 O\n0.585454 0.671468 0.654863 O\n0.549577 0.334426 0.748535 O\n0.250322 0.117929 0.724604 O\n0.950423 0.834426 0.748535 O\n0.249678 0.617929 0.724604 O\n0.000297 0.425815 0.745004 O\n0.499703 0.925815 0.745004 O\n0.038632 0.092705 0.824310 O\n0.683690 0.461507 0.831611 O\n0.461368 0.592705 0.824310 O\n0.816310 0.961507 0.831611 O\n0.405960 0.283813 0.843862 O\n0.094040 0.783813 0.843862 O\n0.670327 0.988077 0.891910 O\n0.829673 0.488077 0.891910 O\n",
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"formula_full": "Li8 B20 Sb4 O40",
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{
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"created_at": "2022-09-04T14:42:19.695855Z",
"structure_string": "Ca1 P4 Br12 O4\n1.0\n6.694738 -0.616213 -0.279496\n-0.989045 11.070017 -0.141429\n-0.507480 -0.164153 10.943143\nCa P Br O\n1 4 12 4\ndirect\n0.133879 0.050470 0.039291 Ca\n0.331702 0.338781 0.207802 P\n0.606249 0.686398 0.743093 P\n0.910548 0.188529 0.750007 P\n0.114900 0.792366 0.263915 P\n0.793974 0.654353 0.594833 Br\n0.912486 0.955419 0.246957 Br\n0.300658 0.826224 0.450563 Br\n0.767067 0.140601 0.966151 Br\n0.198357 0.331191 0.382649 Br\n0.803469 0.672403 0.912799 Br\n0.365849 0.523426 0.738374 Br\n0.734100 0.125502 0.562494 Br\n0.169501 0.061589 0.773499 Br\n0.167699 0.449023 0.088807 Br\n0.322023 0.841354 0.070008 Br\n0.636894 0.443756 0.242602 Br\n0.532178 0.803332 0.737046 O\n0.009349 0.319079 0.751285 O\n0.322487 0.213551 0.151534 O\n0.981213 0.670152 0.251436 O\n",
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{
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"structure_string": "Ba10 Y4 Zr2 Al4 O26\n1.0\n3.024128 -5.237943 0.000000\n3.024128 5.237943 0.000000\n0.000000 0.000000 25.333824\nBa Y Zr Al O\n10 4 2 4 26\ndirect\n0.333333 0.666667 0.541400 Ba\n0.666667 0.333333 0.458600 Ba\n0.666667 0.333333 0.041400 Ba\n0.333333 0.666667 0.958600 Ba\n0.000000 0.000000 0.136760 Ba\n0.000000 0.000000 0.863240 Ba\n0.000000 0.000000 0.636760 Ba\n0.000000 0.000000 0.363240 Ba\n0.333333 0.666667 0.250000 Ba\n0.666667 0.333333 0.750000 Ba\n0.333333 0.666667 0.104206 Y\n0.666667 0.333333 0.895794 Y\n0.666667 0.333333 0.604206 Y\n0.333333 0.666667 0.395794 Y\n0.000000 0.000000 0.000000 Zr\n0.000000 0.000000 0.500000 Zr\n0.333333 0.666667 0.681309 Al\n0.666667 0.333333 0.318691 Al\n0.666667 0.333333 0.181309 Al\n0.333333 0.666667 0.818691 Al\n0.505755 0.011511 0.158697 O\n0.494245 0.988489 0.841303 O\n0.988489 0.494245 0.158697 O\n0.494245 0.988489 0.658697 O\n0.011511 0.505755 0.841303 O\n0.505755 0.011511 0.341303 O\n0.505755 0.494245 0.158697 O\n0.011511 0.505755 0.658697 O\n0.494245 0.505755 0.841303 O\n0.988489 0.494245 0.341303 O\n0.494245 0.505755 0.658697 O\n0.505755 0.494245 0.341303 O\n0.162216 0.324432 0.050071 O\n0.837784 0.675568 0.949929 O\n0.675568 0.837784 0.050071 O\n0.837784 0.675568 0.550071 O\n0.324432 0.162216 0.949929 O\n0.162216 0.324432 0.449929 O\n0.162216 0.837784 0.050071 O\n0.324432 0.162216 0.550071 O\n0.837784 0.162216 0.949929 O\n0.675568 0.837784 0.449929 O\n0.837784 0.162216 0.550071 O\n0.162216 0.837784 0.449929 O\n0.333333 0.666667 0.750000 O\n0.666667 0.333333 0.250000 O\n",
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{
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"structure_string": "K4 Co4 P8 H20 O36\n1.0\n6.536241 0.000000 0.000000\n0.000000 7.846865 0.000000\n0.000000 0.000000 15.648769\nK Co P H O\n4 4 8 20 36\ndirect\n0.880931 0.747783 0.035018 K\n0.619069 0.747783 0.535018 K\n0.119069 0.247783 0.964982 K\n0.380931 0.247783 0.464982 K\n0.937948 0.750161 0.804730 Co\n0.562052 0.750161 0.304730 Co\n0.062052 0.250161 0.195270 Co\n0.437948 0.250161 0.695270 Co\n0.142090 0.936687 0.637642 P\n0.366645 0.557852 0.135841 P\n0.857910 0.436687 0.362358 P\n0.633355 0.057852 0.864159 P\n0.866645 0.057852 0.364159 P\n0.642090 0.436687 0.862358 P\n0.133355 0.557852 0.635841 P\n0.357910 0.936687 0.137642 P\n0.598517 0.855773 0.732912 H\n0.902503 0.645951 0.232100 H\n0.401483 0.355773 0.267088 H\n0.097497 0.145951 0.767900 H\n0.402503 0.145951 0.267900 H\n0.098517 0.355773 0.767088 H\n0.597497 0.645951 0.732100 H\n0.901483 0.855773 0.232912 H\n0.281820 0.851993 0.900947 H\n0.219996 0.650644 0.400330 H\n0.718180 0.351993 0.099053 H\n0.780004 0.150644 0.599670 H\n0.719996 0.150644 0.099670 H\n0.781820 0.351993 0.599053 H\n0.280004 0.650644 0.900330 H\n0.218180 0.851993 0.400947 H\n0.996131 0.993058 0.510284 H\n0.003869 0.493058 0.489716 H\n0.496131 0.493058 0.989716 H\n0.503869 0.993058 0.010284 H\n0.225555 0.748685 0.612771 O\n0.274445 0.748685 0.112771 O\n0.774445 0.248685 0.387229 O\n0.725555 0.248685 0.887229 O\n0.952523 0.968022 0.576009 O\n0.548594 0.528207 0.074236 O\n0.047477 0.468022 0.423991 O\n0.451406 0.028207 0.925764 O\n0.048594 0.028207 0.425764 O\n0.452523 0.468022 0.923991 O\n0.951406 0.528207 0.574236 O\n0.547477 0.968022 0.076009 O\n0.676326 0.750531 0.717949 O\n0.823674 0.750531 0.217949 O\n0.323674 0.250531 0.282051 O\n0.176326 0.250531 0.782051 O\n0.189857 0.751533 0.897074 O\n0.310143 0.751533 0.397074 O\n0.810143 0.251533 0.102926 O\n0.689857 0.251533 0.602926 O\n0.068376 0.939014 0.729205 O\n0.431719 0.560780 0.229178 O\n0.931624 0.439014 0.270795 O\n0.568281 0.060780 0.770822 O\n0.931719 0.060780 0.270822 O\n0.568376 0.439014 0.770795 O\n0.068281 0.560780 0.729178 O\n0.431624 0.939014 0.229205 O\n0.316407 0.056098 0.615690 O\n0.186226 0.441229 0.115728 O\n0.683593 0.556098 0.384310 O\n0.813774 0.941229 0.884272 O\n0.686226 0.941229 0.384272 O\n0.816407 0.556098 0.884310 O\n0.313774 0.441229 0.615728 O\n0.183593 0.056098 0.115690 O\n",
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{
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"formula_full": "Na6 Co6 P12 H6 O42",
"formula_reduced": "NaCoP2HO7",
"formula_anonymous": "ABCD2E7",
"energy": -509.71443016,
"energy_per_atom": -7.079367085555556,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -471.03243016,
"band_gap": 3.1859,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 18.0014296,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.384000Z",
"spacegroup": 1
}
]
}