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{
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{
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{
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"structure_string": "Al4 Pb2 S8\n1.0\n2.982476 -5.278567 0.000000\n2.982476 5.278567 0.000000\n0.000000 0.000000 10.614066\nAl Pb S\n4 2 8\ndirect\n0.761916 0.240362 0.500000 Al\n0.238084 0.759638 0.500000 Al\n0.759638 0.238084 0.000000 Al\n0.240362 0.761916 0.000000 Al\n0.500000 0.500000 0.750000 Pb\n0.500000 0.500000 0.250000 Pb\n0.354773 0.179105 0.500000 S\n0.645227 0.820895 0.500000 S\n0.820895 0.645227 0.000000 S\n0.179105 0.354773 0.000000 S\n0.500000 0.000000 0.837993 S\n0.000000 0.500000 0.662007 S\n0.500000 0.000000 0.162007 S\n0.000000 0.500000 0.337993 S\n",
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{
"id": "mp-1025519",
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"structure_string": "Rb1 Cu4 S3\n1.0\n3.912039 0.000000 0.000000\n0.000000 3.912039 0.000000\n0.000000 0.000000 9.482225\nRb Cu S\n1 4 3\ndirect\n0.000000 0.000000 0.500000 Rb\n0.000000 0.500000 0.157463 Cu\n0.000000 0.500000 0.842537 Cu\n0.500000 0.000000 0.157463 Cu\n0.500000 0.000000 0.842537 Cu\n0.500000 0.500000 0.285804 S\n0.500000 0.500000 0.714196 S\n0.000000 0.000000 0.000000 S\n",
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{
"id": "mp-801980",
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{
"id": "mp-756295",
"created_at": "2022-09-04T14:40:24.618784Z",
"structure_string": "Li4 V4 As4 C4 O28\n1.0\n0.250783 6.429424 5.504417\n0.249376 -6.430162 5.505452\n8.672941 0.001361 -5.445789\nLi V As C O\n4 4 4 4 28\ndirect\n0.497078 0.917088 0.167080 Li\n0.997117 0.417095 0.167156 Li\n0.832782 0.752793 0.832778 Li\n0.332792 0.252848 0.832840 Li\n0.427715 0.692180 0.326143 V\n0.057803 0.822436 0.673885 V\n0.927595 0.192085 0.326083 V\n0.557781 0.322472 0.673891 V\n0.694272 0.460928 0.442581 As\n0.194266 0.960939 0.442609 As\n0.789069 0.055803 0.557427 As\n0.289040 0.555767 0.557419 As\n0.775863 0.016580 0.059003 C\n0.275860 0.516635 0.059069 C\n0.733411 0.474108 0.940973 C\n0.233392 0.974126 0.940948 C\n0.338932 0.027891 0.071647 O\n0.838945 0.527857 0.071670 O\n0.222053 0.411074 0.928347 O\n0.722073 0.911059 0.928290 O\n0.900833 0.167497 0.120163 O\n0.400840 0.667552 0.120199 O\n0.582431 0.349223 0.879836 O\n0.082413 0.849243 0.879818 O\n0.725662 0.993240 0.164588 O\n0.225682 0.493331 0.164673 O\n0.756775 0.524278 0.835391 O\n0.256764 0.024275 0.835344 O\n0.573691 0.549762 0.329523 O\n0.073672 0.049714 0.329507 O\n0.699983 0.176188 0.670399 O\n0.199966 0.676199 0.670384 O\n0.779709 0.341627 0.327397 O\n0.279742 0.841689 0.327414 O\n0.908502 0.970574 0.672704 O\n0.408499 0.470575 0.672716 O\n0.625874 0.904302 0.395541 O\n0.125849 0.404236 0.395534 O\n0.845481 0.624445 0.604462 O\n0.345490 0.124462 0.604481 O\n0.557937 0.327929 0.480626 O\n0.057918 0.827901 0.480604 O\n0.922088 0.192153 0.519418 O\n0.422056 0.692143 0.519440 O\n",
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{
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{
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{
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{
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"structure_string": "Li4 Fe6 F16\n1.0\n5.542476 0.000000 0.000000\n0.139233 6.226589 0.000000\n0.771768 2.574122 9.374314\nLi Fe F\n4 6 16\ndirect\n0.296806 0.213350 0.835530 Li\n0.797256 0.925831 0.834572 Li\n0.202744 0.074169 0.165428 Li\n0.703194 0.786650 0.164470 Li\n0.242313 0.863882 0.535998 Fe\n0.743966 0.606584 0.532155 Fe\n0.256034 0.393416 0.467845 Fe\n0.757687 0.136118 0.464002 Fe\n0.248557 0.643821 0.999213 Fe\n0.751443 0.356179 0.000787 Fe\n0.092147 0.430534 0.884927 F\n0.606012 0.661806 0.889532 F\n0.133530 0.931535 0.860591 F\n0.625130 0.178021 0.862445 F\n0.429040 0.112764 0.591218 F\n0.925711 0.312126 0.594266 F\n0.395649 0.549941 0.620377 F\n0.892281 0.850306 0.617397 F\n0.107719 0.149694 0.382603 F\n0.604351 0.450059 0.379623 F\n0.074289 0.687874 0.405734 F\n0.570960 0.887236 0.408782 F\n0.374870 0.821979 0.137555 F\n0.866470 0.068465 0.139409 F\n0.393988 0.338194 0.110468 F\n0.907853 0.569466 0.115073 F\n",
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"updated_at": "2021-11-28T01:35:05.481000Z",
"spacegroup": 2
},
{
"id": "mp-1344257",
"created_at": "2022-09-04T14:40:24.646610Z",
"structure_string": "Mg4 Ta2 Cu2 O12\n1.0\n7.516503 0.000000 0.000000\n0.000000 5.161640 0.000000\n0.000000 0.330753 5.427821\nMg Ta Cu O\n4 2 2 12\ndirect\n0.750000 0.973104 0.051059 Mg\n0.750000 0.506226 0.571756 Mg\n0.250000 0.493774 0.428244 Mg\n0.250000 0.026896 0.948941 Mg\n0.000000 0.000000 0.500000 Ta\n0.500000 0.000000 0.500000 Ta\n0.000000 0.500000 0.000000 Cu\n0.500000 0.500000 0.000000 Cu\n0.434569 0.181763 0.181685 O\n0.570716 0.693983 0.325258 O\n0.565431 0.818237 0.818315 O\n0.070716 0.306017 0.674742 O\n0.250000 0.863868 0.551192 O\n0.429284 0.306017 0.674742 O\n0.929284 0.693983 0.325258 O\n0.065431 0.181763 0.181685 O\n0.750000 0.367419 0.935833 O\n0.934569 0.818237 0.818315 O\n0.250000 0.632581 0.064167 O\n0.750000 0.136132 0.448808 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
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"Ta",
"Cu",
"O"
],
"chemical_system": "Cu-Mg-O-Ta",
"density": 6.136370495058112,
"density_atomic": 0.09497316961458209,
"volume": 210.58579050445022,
"volume_molar": 6.340886362368353,
"formula_full": "Mg4 Ta2 Cu2 O12",
"formula_reduced": "Mg2TaCuO6",
"formula_anonymous": "ABC2D6",
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},
{
"id": "mp-1247594",
"created_at": "2022-09-04T14:40:24.647946Z",
"structure_string": "Sr2 Ca6 Mn8 O20\n1.0\n8.014487 -0.052721 0.148491\n-0.052222 7.729478 0.077376\n0.149779 0.076540 7.743293\nSr Ca Mn O\n2 6 8 20\ndirect\n0.248306 0.235118 0.245650 Sr\n0.758945 0.261266 0.274613 Sr\n0.269257 0.294293 0.716091 Ca\n0.261518 0.715332 0.250062 Ca\n0.260876 0.753851 0.691628 Ca\n0.732678 0.241816 0.746709 Ca\n0.743356 0.742470 0.283132 Ca\n0.717323 0.728635 0.748253 Ca\n0.026755 0.999013 0.967132 Mn\n0.998214 0.002568 0.525331 Mn\n0.004316 0.487611 0.995214 Mn\n0.003426 0.512746 0.497170 Mn\n0.486640 0.989474 0.004038 Mn\n0.507192 0.004136 0.497734 Mn\n0.502162 0.498578 0.986691 Mn\n0.503664 0.507029 0.504837 Mn\n0.894844 0.960732 0.784228 O\n0.965066 0.533820 0.236104 O\n0.054644 0.526599 0.749649 O\n0.508333 0.052724 0.247415 O\n0.525853 0.954872 0.752792 O\n0.461041 0.547619 0.745433 O\n0.226060 0.946115 0.061430 O\n0.235285 0.036885 0.563443 O\n0.256755 0.500351 0.042856 O\n0.272815 0.472751 0.454067 O\n0.778412 0.979743 0.438888 O\n0.753854 0.486182 0.955439 O\n0.739156 0.538990 0.509559 O\n0.990968 0.221045 0.037945 O\n0.970008 0.258349 0.516280 O\n0.052239 0.762766 0.471836 O\n0.489366 0.245061 0.957523 O\n0.532840 0.259604 0.532095 O\n0.541407 0.740591 0.058340 O\n0.476426 0.751266 0.450394 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
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"Ca",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr",
"density": 4.070319419659631,
"density_atomic": 0.0750879036239927,
"volume": 479.4380754092192,
"volume_molar": 8.020121043938369,
"formula_full": "Sr2 Ca6 Mn8 O20",
"formula_reduced": "SrCa3Mn4O10",
"formula_anonymous": "AB3C4D10",
"energy": -277.52948414,
"energy_per_atom": -7.709152337222223,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -250.44548414,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 31.999771,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:57.060000Z",
"spacegroup": 1
}
]
}