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{
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{
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"structure_string": "Cs4 P4 O12\n1.0\n4.391775 0.000000 0.000000\n0.000000 6.943801 0.000000\n0.000000 5.804886 12.833709\nCs P O\n4 4 12\ndirect\n0.634838 0.315346 0.408333 Cs\n0.365162 0.684654 0.591667 Cs\n0.134838 0.684654 0.091667 Cs\n0.865162 0.315346 0.908333 Cs\n0.990185 0.867741 0.317246 P\n0.009815 0.132259 0.682754 P\n0.490185 0.132259 0.182754 P\n0.509815 0.867741 0.817246 P\n0.626368 0.333218 0.179718 O\n0.373632 0.666782 0.820282 O\n0.126368 0.666782 0.320282 O\n0.873632 0.333218 0.679718 O\n0.744988 0.943543 0.221112 O\n0.255012 0.056457 0.778888 O\n0.244988 0.056457 0.278888 O\n0.755012 0.943543 0.721112 O\n0.847002 0.872342 0.413127 O\n0.152998 0.127658 0.586873 O\n0.347002 0.127658 0.086873 O\n0.652998 0.872342 0.913127 O\n",
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},
{
"id": "mp-1210261",
"created_at": "2022-09-04T14:48:07.163283Z",
"structure_string": "Na1 Cr2 Fe1 O8\n1.0\n2.746636 4.240729 0.000000\n-2.746636 4.240729 0.000000\n0.000000 0.301858 7.169400\nNa Cr Fe O\n1 2 1 8\ndirect\n0.000000 0.000000 0.500000 Na\n0.631815 0.631815 0.211542 Cr\n0.368185 0.368185 0.788458 Cr\n0.000000 0.000000 0.000000 Fe\n0.706906 0.706906 0.414413 O\n0.293094 0.293094 0.585587 O\n0.263040 0.773761 0.194968 O\n0.736960 0.226239 0.805032 O\n0.226239 0.736960 0.805032 O\n0.773761 0.263040 0.194968 O\n0.773202 0.773202 0.045078 O\n0.226798 0.226798 0.954922 O\n",
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{
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{
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"created_at": "2022-09-04T14:48:07.190584Z",
"structure_string": "V4 Ag12 As4 O26\n1.0\n2.742591 9.615953 0.000000\n-2.742591 9.615953 0.000000\n0.000000 5.214182 12.132797\nV Ag As O\n4 12 4 26\ndirect\n0.382251 0.435003 0.774732 V\n0.564997 0.617749 0.725268 V\n0.617749 0.564997 0.225268 V\n0.435003 0.382251 0.274732 V\n0.223232 0.187753 0.294217 Ag\n0.812247 0.776768 0.205783 Ag\n0.776768 0.812247 0.705783 Ag\n0.187753 0.223232 0.794217 Ag\n0.194412 0.201637 0.542096 Ag\n0.798363 0.805588 0.957904 Ag\n0.805588 0.798363 0.457904 Ag\n0.201637 0.194412 0.042096 Ag\n0.981737 0.026486 0.610805 Ag\n0.973514 0.018263 0.889195 Ag\n0.018263 0.973514 0.389195 Ag\n0.026486 0.981737 0.110805 Ag\n0.378033 0.377634 0.044459 As\n0.622366 0.621967 0.455541 As\n0.621967 0.622366 0.955541 As\n0.377634 0.378033 0.544459 As\n0.364320 0.635680 0.250000 O\n0.635680 0.364320 0.750000 O\n0.329827 0.526004 0.121155 O\n0.473996 0.670173 0.378845 O\n0.670173 0.473996 0.878845 O\n0.526004 0.329827 0.621155 O\n0.180781 0.390775 0.110919 O\n0.609225 0.819219 0.389081 O\n0.819219 0.609225 0.889081 O\n0.390775 0.180781 0.610919 O\n0.263782 0.566083 0.919042 O\n0.433917 0.736218 0.580958 O\n0.736218 0.433917 0.080958 O\n0.566083 0.263782 0.419042 O\n0.075293 0.723741 0.744036 O\n0.276259 0.924707 0.755964 O\n0.924707 0.276259 0.255964 O\n0.723741 0.075293 0.244036 O\n0.695356 0.068881 0.028883 O\n0.931119 0.304644 0.471117 O\n0.304644 0.931119 0.971117 O\n0.068881 0.695356 0.528883 O\n0.436797 0.211531 0.837488 O\n0.788469 0.563203 0.662512 O\n0.563203 0.788469 0.162512 O\n0.211531 0.436797 0.337488 O\n",
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{
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"structure_string": "Ca1 La2 Co2 Sb2 Pb2 O12\n1.0\n5.871939 -0.190103 0.292800\n-0.215810 5.789249 0.049429\n0.416325 0.066173 9.093238\nCa La Co Sb Pb O\n1 2 2 2 2 12\ndirect\n0.152019 0.443228 0.552451 Ca\n0.555892 0.434793 0.799825 La\n0.085655 0.038654 0.246178 La\n0.777956 0.565595 0.423616 Co\n0.524200 0.988516 0.008203 Co\n0.023045 0.499623 0.009069 Sb\n0.523848 0.008425 0.501114 Sb\n0.483007 0.571777 0.215401 Pb\n0.982726 0.948034 0.772854 Pb\n0.720738 0.899678 0.327749 O\n0.130291 0.546605 0.792713 O\n0.348454 0.137004 0.677379 O\n0.954588 0.447216 0.231375 O\n0.257856 0.797627 0.439232 O\n0.752621 0.687999 0.975251 O\n0.783252 0.245898 0.551060 O\n0.293344 0.303896 0.024637 O\n0.369036 0.241597 0.381945 O\n0.809100 0.217603 0.960475 O\n0.638464 0.733499 0.610203 O\n0.214859 0.805235 0.040936 O\n",
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{
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"structure_string": "K2 Sn1 Hg1 Se4\n1.0\n-4.118846 4.118846 3.569253\n4.118846 -4.118846 3.569253\n4.118846 4.118846 -3.569253\nK Sn Hg Se\n2 1 1 4\ndirect\n0.500000 0.000000 0.500000 K\n0.000000 0.500000 0.500000 K\n0.500000 0.500000 0.000000 Sn\n0.000000 0.000000 0.000000 Hg\n0.901820 0.559371 0.000000 Se\n0.559371 0.901820 0.000000 Se\n0.098180 0.098180 0.657552 Se\n0.440629 0.440629 0.342448 Se\n",
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{
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{
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{
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"structure_string": "Li1 La2 H1 O3\n1.0\n-1.790848 1.899197 6.465288\n1.790848 -1.899197 6.465288\n1.790848 1.899197 -6.465288\nLi La H O\n1 2 1 3\ndirect\n0.000000 0.000000 0.000000 Li\n0.363446 0.363446 0.000000 La\n0.636554 0.636554 0.000000 La\n0.000000 0.500000 0.500000 H\n0.500000 0.000000 0.500000 O\n0.822774 0.822774 0.000000 O\n0.177226 0.177226 0.000000 O\n",
"nsites": 7,
"nelements": 4,
"elements": [
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"La",
"H",
"O"
],
"chemical_system": "H-La-Li-O",
"density": 6.300924520166179,
"density_atomic": 0.0795832061179835,
"volume": 87.95825578605587,
"volume_molar": 7.567099962110185,
"formula_full": "Li1 La2 H1 O3",
"formula_reduced": "LiLa2HO3",
"formula_anonymous": "ABC2D3",
"energy": -50.29095593,
"energy_per_atom": -7.184422275714286,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -48.05095593,
"band_gap": 1.9578,
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"is_magnetic": false,
"total_magnetization": 5.38e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:30.199000Z",
"spacegroup": 71
},
{
"id": "mp-1218959",
"created_at": "2022-09-04T14:48:07.173813Z",
"structure_string": "Sr10 Ca4 Cu10 Bi11 O40\n1.0\n-7.958654 -2.653405 0.000000\n5.305462 -2.652476 -15.870477\n2.652271 -7.958357 0.000000\nSr Ca Cu Bi O\n10 4 10 11 40\ndirect\n0.409389 0.218779 0.790611 Sr\n0.609028 0.216454 0.391042 Sr\n0.808968 0.216441 0.992525 Sr\n0.007473 0.216441 0.591035 Sr\n0.207426 0.216454 0.192505 Sr\n0.392574 0.783546 0.607495 Sr\n0.592527 0.783559 0.208965 Sr\n0.791032 0.783559 0.807475 Sr\n0.990972 0.783546 0.408958 Sr\n0.190611 0.781221 0.009389 Sr\n0.501599 0.000000 0.497803 Ca\n0.702213 0.000000 0.101519 Ca\n0.897787 0.000000 0.698481 Ca\n0.098401 0.000000 0.302197 Ca\n0.049318 0.102291 0.949666 Cu\n0.250328 0.102293 0.547067 Cu\n0.451965 0.102293 0.150640 Cu\n0.652973 0.102291 0.748043 Cu\n0.850577 0.101154 0.349423 Cu\n0.749423 0.898846 0.450577 Cu\n0.947027 0.897709 0.051957 Cu\n0.148035 0.897707 0.649360 Cu\n0.349672 0.897707 0.252933 Cu\n0.550682 0.897709 0.850334 Cu\n0.197554 0.395124 0.802848 Bi\n0.397204 0.395127 0.402458 Bi\n0.597922 0.395127 0.002416 Bi\n0.797570 0.395124 0.602028 Bi\n0.997561 0.395122 0.202439 Bi\n0.602439 0.604878 0.597561 Bi\n0.802430 0.604876 0.197972 Bi\n0.002078 0.604873 0.797584 Bi\n0.202796 0.604873 0.397542 Bi\n0.402446 0.604876 0.997152 Bi\n0.300000 0.000000 0.900000 Bi\n0.132707 0.264292 0.867696 O\n0.332332 0.264295 0.468394 O\n0.531963 0.264295 0.067311 O\n0.731585 0.264292 0.668012 O\n0.932192 0.264385 0.267808 O\n0.667808 0.735615 0.532192 O\n0.868415 0.735708 0.131988 O\n0.068037 0.735705 0.732689 O\n0.267668 0.735705 0.331606 O\n0.467293 0.735708 0.932304 O\n0.496815 0.393631 0.703185 O\n0.697432 0.393666 0.303491 O\n0.896537 0.393681 0.903831 O\n0.097144 0.393681 0.502488 O\n0.296235 0.393666 0.102843 O\n0.303765 0.606334 0.697157 O\n0.502856 0.606319 0.297512 O\n0.703462 0.606319 0.896169 O\n0.902568 0.606334 0.496509 O\n0.103185 0.606369 0.096815 O\n0.251389 0.101626 0.048993 O\n0.450237 0.101626 0.649381 O\n0.651084 0.101389 0.249158 O\n0.850721 0.101442 0.849279 O\n0.050305 0.101389 0.449453 O\n0.649245 0.898584 0.650178 O\n0.849340 0.898584 0.251238 O\n0.049468 0.898362 0.851207 O\n0.249267 0.898534 0.450733 O\n0.448894 0.898362 0.050431 O\n0.549695 0.898611 0.350547 O\n0.749279 0.898558 0.950721 O\n0.948916 0.898611 0.550842 O\n0.149763 0.898374 0.150619 O\n0.348612 0.898374 0.751007 O\n0.151106 0.101638 0.749569 O\n0.350733 0.101466 0.349267 O\n0.550532 0.101638 0.948793 O\n0.750660 0.101416 0.548762 O\n0.950755 0.101416 0.149822 O\n",
"nsites": 75,
"nelements": 5,
"elements": [
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"Cu",
"Bi",
"O"
],
"chemical_system": "Bi-Ca-Cu-O-Sr",
"density": 6.855015038625274,
"density_atomic": 0.06715071800000424,
"volume": 1116.8905148563751,
"volume_molar": 8.968095858631951,
"formula_full": "Sr10 Ca4 Cu10 Bi11 O40",
"formula_reduced": "Sr10Ca4Cu10Bi11O40",
"formula_anonymous": "A4B10C10D11E40",
"energy": -454.8492955,
"energy_per_atom": -6.064657273333333,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -427.3692955,
"band_gap": 0.6315999999999997,
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"total_magnetization": 0.0031025,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:32.565000Z",
"spacegroup": 87
}
]
}