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{
"id": "mp-556264",
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{
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"structure_string": "Al12 P12 O48\n1.0\n8.640802 0.000000 0.000000\n-0.029247 13.777980 0.000000\n-0.039928 -6.719684 12.358618\nAl P O\n12 12 48\ndirect\n0.178304 0.540562 0.665383 Al\n0.307511 0.124118 0.669379 Al\n0.697326 0.126429 0.669845 Al\n0.675188 0.668731 0.541389 Al\n0.315344 0.879522 0.330934 Al\n0.687354 0.879973 0.332879 Al\n0.822942 0.673884 0.122557 Al\n0.186066 0.671840 0.120781 Al\n0.818477 0.457250 0.328553 Al\n0.187761 0.451465 0.331235 Al\n0.685714 0.449075 0.120597 Al\n0.319996 0.450561 0.120889 Al\n0.673239 0.533991 0.871640 P\n0.322911 0.538141 0.874299 P\n0.801541 0.535508 0.664813 P\n0.175027 0.336467 0.876912 P\n0.830966 0.336918 0.877123 P\n0.323344 0.332526 0.464994 P\n0.673708 0.332292 0.463216 P\n0.177770 0.130782 0.460934 P\n0.827329 0.132803 0.463100 P\n0.178915 0.874833 0.543724 P\n0.818089 0.879262 0.549580 P\n0.307446 0.669375 0.546716 P\n0.704149 0.628134 0.978049 O\n0.499996 0.502731 0.836245 O\n0.259367 0.567383 0.789629 O\n0.730747 0.560204 0.777034 O\n0.805874 0.362931 0.989373 O\n0.743628 0.620931 0.637440 O\n0.744504 0.417711 0.837771 O\n0.260130 0.417215 0.840017 O\n0.974741 0.527200 0.670983 O\n0.002300 0.360462 0.852067 O\n0.253262 0.407683 0.575130 O\n0.738490 0.413069 0.582434 O\n0.790264 0.221484 0.790614 O\n0.213218 0.220270 0.789340 O\n0.502337 0.132215 0.670401 O\n0.501141 0.315542 0.490013 O\n0.218742 0.166924 0.577781 O\n0.788641 0.170821 0.580325 O\n0.696700 0.365180 0.380110 O\n0.230623 0.989271 0.630250 O\n0.788243 0.999591 0.633354 O\n0.261158 0.210487 0.423006 O\n0.747005 0.217018 0.429788 O\n0.002746 0.166312 0.457626 O\n0.001217 0.863129 0.556576 O\n0.242095 0.790363 0.580243 O\n0.748475 0.803830 0.589557 O\n0.206672 0.015047 0.379123 O\n0.791317 0.019046 0.380201 O\n0.225663 0.639260 0.627188 O\n0.223051 0.842763 0.430036 O\n0.781286 0.850889 0.434945 O\n0.477748 0.690417 0.577273 O\n0.500995 0.917099 0.376539 O\n0.755752 0.804879 0.207253 O\n0.250602 0.804421 0.204431 O\n0.272720 0.589503 0.430769 O\n0.723414 0.576073 0.417597 O\n0.003371 0.655503 0.065871 O\n0.003343 0.447501 0.374142 O\n0.750795 0.577632 0.152028 O\n0.249383 0.578628 0.157879 O\n0.311199 0.366375 0.380592 O\n0.311105 0.623555 0.987456 O\n0.258598 0.401817 0.206577 O\n0.760859 0.394494 0.198224 O\n0.502156 0.418892 0.065667 O\n0.197916 0.361808 0.989581 O\n",
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"formula_full": "Al12 P12 O48",
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"spacegroup": 1
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{
"id": "mp-505187",
"created_at": "2022-09-04T14:47:24.516692Z",
"structure_string": "K12 Pb4 O10\n1.0\n6.516899 0.000000 0.000000\n0.263154 7.738832 0.000000\n1.266616 2.367307 12.371032\nK Pb O\n12 4 10\ndirect\n0.433167 0.606634 0.365165 K\n0.566833 0.393366 0.634835 K\n0.920667 0.410123 0.383263 K\n0.079333 0.589877 0.616737 K\n0.317239 0.949588 0.122324 K\n0.682761 0.050412 0.877676 K\n0.308454 0.485384 0.121648 K\n0.691546 0.514616 0.878352 K\n0.779946 0.701039 0.126248 K\n0.220054 0.298961 0.873752 K\n0.411743 0.133730 0.374102 K\n0.588257 0.866270 0.625898 K\n0.911598 0.869083 0.353816 Pb\n0.088402 0.130917 0.646184 Pb\n0.756569 0.211069 0.137131 Pb\n0.243431 0.788931 0.862869 Pb\n0.647676 0.947996 0.244127 O\n0.352324 0.052004 0.755873 O\n0.517659 0.242167 0.025558 O\n0.482341 0.757833 0.974442 O\n0.745623 0.675576 0.478490 O\n0.254377 0.324424 0.521510 O\n0.618160 0.383637 0.243384 O\n0.381840 0.616363 0.756616 O\n0.081492 0.693246 0.258142 O\n0.918508 0.306754 0.741858 O\n",
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"formula_full": "K12 Pb4 O10",
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"spacegroup": 2
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{
"id": "mp-755129",
"created_at": "2022-09-04T14:47:24.523389Z",
"structure_string": "Li4 Mn2 Fe2 B4 O12\n1.0\n0.045050 5.257913 0.041294\n1.865658 -0.122531 7.984894\n5.980747 0.037116 -0.061133\nLi Mn Fe B O\n4 2 2 4 12\ndirect\n0.651801 0.278486 0.046767 Li\n0.348321 0.721527 0.953139 Li\n0.843822 0.225104 0.459241 Li\n0.156140 0.774874 0.540748 Li\n0.327460 0.081576 0.682135 Mn\n0.672757 0.918284 0.317731 Mn\n0.163270 0.421567 0.818779 Fe\n0.836591 0.578139 0.181455 Fe\n0.169909 0.096795 0.167728 B\n0.830019 0.903232 0.832270 B\n0.326702 0.410537 0.333769 B\n0.673238 0.589563 0.666280 B\n0.911114 0.122580 0.178850 O\n0.088846 0.877424 0.821090 O\n0.683267 0.807542 0.012377 O\n0.316712 0.192550 0.987621 O\n0.206512 0.525618 0.161466 O\n0.793576 0.474507 0.838625 O\n0.585120 0.385589 0.320798 O\n0.414841 0.614505 0.679196 O\n0.179432 0.315708 0.513072 O\n0.820555 0.684245 0.486922 O\n0.711042 0.019754 0.661930 O\n0.288952 0.980294 0.338011 O\n",
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{
"id": "mp-1036758",
"created_at": "2022-09-04T14:47:24.529076Z",
"structure_string": "Sr1 Mg30 V1 O32\n1.0\n8.614188 0.000000 0.000000\n0.000000 8.614188 0.000000\n0.000000 0.000000 8.608076\nSr Mg V O\n1 30 1 32\ndirect\n0.500000 0.500000 0.000000 Sr\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\n0.245117 0.245117 0.000000 Mg\n0.754883 0.245117 0.000000 Mg\n0.245117 0.754883 0.000000 Mg\n0.754883 0.754883 0.000000 Mg\n0.249384 0.249384 0.500000 Mg\n0.750616 0.249384 0.500000 Mg\n0.249384 0.750616 0.500000 Mg\n0.750616 0.750616 0.500000 Mg\n0.249834 0.000000 0.250779 Mg\n0.750166 0.000000 0.250779 Mg\n0.244674 0.500000 0.255119 Mg\n0.755326 0.500000 0.255119 Mg\n0.249834 0.000000 0.749221 Mg\n0.750166 0.000000 0.749221 Mg\n0.244674 0.500000 0.744881 Mg\n0.755326 0.500000 0.744881 Mg\n0.000000 0.249834 0.250779 Mg\n0.500000 0.244674 0.255119 Mg\n0.000000 0.750166 0.250779 Mg\n0.500000 0.755326 0.255119 Mg\n0.000000 0.249834 0.749221 Mg\n0.500000 0.244674 0.744881 Mg\n0.000000 0.750166 0.749221 Mg\n0.500000 0.755326 0.744881 Mg\n0.000000 0.000000 0.000000 V\n0.000000 0.000000 0.254702 O\n0.500000 0.000000 0.254207 O\n0.000000 0.500000 0.254207 O\n0.500000 0.500000 0.270209 O\n0.000000 0.000000 0.745298 O\n0.500000 0.000000 0.745793 O\n0.000000 0.500000 0.745793 O\n0.500000 0.500000 0.729791 O\n0.249937 0.249937 0.249630 O\n0.750063 0.249937 0.249630 O\n0.249937 0.750063 0.249630 O\n0.750063 0.750063 0.249630 O\n0.249937 0.249937 0.750370 O\n0.750063 0.249937 0.750370 O\n0.249937 0.750063 0.750370 O\n0.750063 0.750063 0.750370 O\n0.251396 0.000000 0.000000 O\n0.748604 0.000000 0.000000 O\n0.230060 0.500000 0.000000 O\n0.769940 0.500000 0.000000 O\n0.249158 0.000000 0.500000 O\n0.750842 0.000000 0.500000 O\n0.246235 0.500000 0.500000 O\n0.753765 0.500000 0.500000 O\n0.000000 0.251396 0.000000 O\n0.500000 0.230060 0.000000 O\n0.000000 0.748604 0.000000 O\n0.500000 0.769940 0.000000 O\n0.000000 0.249158 0.500000 O\n0.500000 0.246235 0.500000 O\n0.000000 0.750842 0.500000 O\n0.500000 0.753765 0.500000 O\n",
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"formula_full": "Sr1 Mg30 V1 O32",
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{
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"structure_string": "Li2 Co4 O8\n1.0\n5.019741 0.000000 2.898149\n1.673247 4.732657 2.898149\n0.000000 0.000000 5.796297\nLi Co O\n2 4 8\ndirect\n0.125002 0.124999 0.125000 Li\n0.875000 0.874999 0.875001 Li\n0.499998 0.500001 0.500000 Co\n0.500001 0.000000 0.500000 Co\n0.000001 0.500001 0.500000 Co\n0.499998 0.500001 0.000001 Co\n0.264022 0.264019 0.707941 O\n0.735981 0.735982 0.735980 O\n0.735981 0.735982 0.292056 O\n0.264020 0.707941 0.264020 O\n0.264022 0.264019 0.264019 O\n0.292058 0.735982 0.735982 O\n0.735981 0.292057 0.735983 O\n0.707943 0.264019 0.264020 O\n",
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{
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"structure_string": "Ba8 Li1 Ta7 O24\n1.0\n2.949116 -5.108019 0.000000\n2.949116 5.108019 0.000000\n0.000000 0.000000 19.147268\nBa Li Ta O\n8 1 7 24\ndirect\n0.333333 0.666667 0.249897 Ba\n0.333333 0.666667 0.854551 Ba\n0.000000 0.000000 0.993715 Ba\n0.000000 0.000000 0.500518 Ba\n0.333333 0.666667 0.634383 Ba\n0.666667 0.333333 0.132358 Ba\n0.666667 0.333333 0.753681 Ba\n0.666667 0.333333 0.364950 Ba\n0.000000 0.000000 0.832842 Li\n0.333333 0.666667 0.060847 Ta\n0.000000 0.000000 0.182102 Ta\n0.000000 0.000000 0.317987 Ta\n0.000000 0.000000 0.688708 Ta\n0.333333 0.666667 0.439212 Ta\n0.666667 0.333333 0.560093 Ta\n0.666667 0.333333 0.936079 Ta\n0.158103 0.841897 0.742603 O\n0.000640 0.500320 0.004906 O\n0.998503 0.499251 0.498869 O\n0.169870 0.830130 0.124450 O\n0.169190 0.830810 0.376710 O\n0.169870 0.339740 0.124450 O\n0.169190 0.338380 0.376710 O\n0.158103 0.316206 0.742603 O\n0.321787 0.160894 0.249661 O\n0.661620 0.830810 0.376710 O\n0.660260 0.830130 0.124450 O\n0.499680 0.500320 0.004906 O\n0.500749 0.499251 0.498869 O\n0.336482 0.168241 0.619918 O\n0.348840 0.174420 0.882293 O\n0.683794 0.841897 0.742603 O\n0.831759 0.663518 0.619918 O\n0.499680 0.999360 0.004906 O\n0.500749 0.001497 0.498869 O\n0.825580 0.651160 0.882293 O\n0.839106 0.678213 0.249661 O\n0.825580 0.174420 0.882293 O\n0.831759 0.168241 0.619918 O\n0.839106 0.160894 0.249661 O\n",
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{
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"nsites": 100,
"nelements": 6,
"elements": [
"Mo",
"H",
"C",
"S",
"Br",
"O"
],
"chemical_system": "Br-C-H-Mo-O-S",
"density": 1.989252545245245,
"density_atomic": 0.06745039273787136,
"volume": 1482.5710561630729,
"volume_molar": 8.92825158691589,
"formula_full": "Mo4 H48 C16 S8 Br8 O16",
"formula_reduced": "MoH12C4S2(BrO2)2",
"formula_anonymous": "AB2C2D4E4F12",
"energy": -537.0475916600001,
"energy_per_atom": -5.370475916600001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -508.9755916600001,
"band_gap": 2.5453,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:01.489000Z",
"spacegroup": 14
},
{
"id": "mp-1195541",
"created_at": "2022-09-04T14:47:24.566100Z",
"structure_string": "P8 Pb8 O24\n1.0\n5.664705 -7.236373 0.000000\n5.664705 7.236373 0.000000\n0.000000 0.000000 8.195841\nP Pb O\n8 8 24\ndirect\n0.796561 0.203439 0.271457 P\n0.203439 0.796561 0.771457 P\n0.726502 0.788783 0.415409 P\n0.211217 0.273498 0.415409 P\n0.273498 0.211217 0.915409 P\n0.788783 0.726502 0.915409 P\n0.702627 0.297373 0.811219 P\n0.297373 0.702627 0.311219 P\n0.494750 0.051396 0.509734 Pb\n0.948604 0.505250 0.509734 Pb\n0.505250 0.948604 0.009734 Pb\n0.051396 0.494750 0.009734 Pb\n0.461636 0.538364 0.680669 Pb\n0.538364 0.461636 0.180669 Pb\n0.922885 0.077115 0.687932 Pb\n0.077115 0.922885 0.187932 Pb\n0.633170 0.137386 0.212756 O\n0.862614 0.366830 0.212756 O\n0.366830 0.862614 0.712756 O\n0.137386 0.633170 0.712756 O\n0.652849 0.616976 0.425315 O\n0.383024 0.347151 0.425315 O\n0.347151 0.383024 0.925315 O\n0.616976 0.652849 0.925315 O\n0.652790 0.876359 0.540864 O\n0.123641 0.347210 0.540864 O\n0.347210 0.123641 0.040864 O\n0.876359 0.652790 0.040864 O\n0.624309 0.375691 0.683387 O\n0.375691 0.624309 0.183387 O\n0.652843 0.122915 0.794421 O\n0.877085 0.347157 0.794421 O\n0.347157 0.877085 0.294421 O\n0.122915 0.652843 0.294421 O\n0.899068 0.826477 0.434545 O\n0.173523 0.100932 0.434545 O\n0.100932 0.173523 0.934545 O\n0.826477 0.899068 0.934545 O\n0.800830 0.199170 0.461226 O\n0.199170 0.800830 0.961226 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"P",
"Pb",
"O"
],
"chemical_system": "O-P-Pb",
"density": 5.657758460540187,
"density_atomic": 0.059530321575019286,
"volume": 671.9264895888821,
"volume_molar": 10.116089751692307,
"formula_full": "P8 Pb8 O24",
"formula_reduced": "PPbO3",
"formula_anonymous": "ABC3",
"energy": -270.51333348000003,
"energy_per_atom": -6.762833337000001,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"band_gap": 0.0,
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"total_magnetization": 8.0031689,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:03.155000Z",
"spacegroup": 36
}
]
}