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{
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{
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{
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"structure_string": "Cs1 W3 O9\n1.0\n3.772373 -6.533942 0.000000\n3.772373 6.533942 0.000000\n0.000000 0.000000 3.887459\nCs W O\n1 3 9\ndirect\n0.000000 0.000000 0.000000 Cs\n0.000000 0.500000 0.500000 W\n0.500000 0.500000 0.500000 W\n0.500000 0.000000 0.500000 W\n0.000000 0.500000 0.000000 O\n0.789160 0.210840 0.500000 O\n0.789160 0.578320 0.500000 O\n0.421680 0.210840 0.500000 O\n0.500000 0.500000 0.000000 O\n0.578320 0.789160 0.500000 O\n0.500000 0.000000 0.000000 O\n0.210840 0.421680 0.500000 O\n0.210840 0.789160 0.500000 O\n",
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{
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{
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"created_at": "2022-09-04T14:43:16.704761Z",
"structure_string": "Li2 P2 W4 O16\n1.0\n5.444043 0.000000 0.000000\n0.000000 6.804689 0.000000\n0.000000 1.561356 9.095298\nLi P W O\n2 2 4 16\ndirect\n0.250000 0.702950 0.375773 Li\n0.750000 0.297050 0.624227 Li\n0.750000 0.778246 0.623136 P\n0.250000 0.221754 0.376864 P\n0.750000 0.949126 0.251578 W\n0.250000 0.641955 0.088913 W\n0.750000 0.358045 0.911087 W\n0.250000 0.050874 0.748422 W\n0.250000 0.862848 0.918839 O\n0.515737 0.888810 0.654657 O\n0.984263 0.888810 0.654657 O\n0.750000 0.757317 0.456944 O\n0.010195 0.778140 0.199892 O\n0.489805 0.778140 0.199892 O\n0.750000 0.561004 0.707256 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n0.250000 0.438996 0.292744 O\n0.510195 0.221860 0.800108 O\n0.989805 0.221860 0.800108 O\n0.250000 0.242683 0.543056 O\n0.484263 0.111190 0.345343 O\n0.015737 0.111190 0.345343 O\n0.750000 0.137152 0.081161 O\n",
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{
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"created_at": "2022-09-04T14:46:37.295303Z",
"structure_string": "Sr2 Cu1 H2 Se4 O12\n1.0\n5.814505 0.000000 0.000000\n1.127618 7.068618 0.000000\n2.884796 2.229367 8.240343\nSr Cu H Se O\n2 1 2 4 12\ndirect\n0.105990 0.206325 0.579891 Sr\n0.894010 0.793675 0.420109 Sr\n0.000000 0.000000 0.000000 Cu\n0.307816 0.825369 0.141253 H\n0.692184 0.174631 0.858747 H\n0.458106 0.122951 0.207364 Se\n0.201636 0.559963 0.772126 Se\n0.798364 0.440037 0.227874 Se\n0.541894 0.877049 0.792636 Se\n0.151554 0.796953 0.140181 O\n0.154353 0.554590 0.596333 O\n0.977674 0.702520 0.859463 O\n0.544860 0.247645 0.331614 O\n0.313148 0.062792 0.814932 O\n0.246166 0.001037 0.369878 O\n0.753834 0.998963 0.630122 O\n0.686852 0.937208 0.185068 O\n0.455140 0.752355 0.668386 O\n0.022326 0.297480 0.140537 O\n0.845647 0.445410 0.403667 O\n0.848446 0.203047 0.859819 O\n",
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{
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"structure_string": "Li4 Cu2 F8\n1.0\n2.936513 -4.231986 0.000000\n2.936513 4.231986 0.000000\n0.000000 0.000000 5.871960\nLi Cu F\n4 2 8\ndirect\n0.502286 0.002286 0.250000 Li\n0.997714 0.497714 0.750000 Li\n0.002286 0.502286 0.250000 Li\n0.497714 0.997714 0.750000 Li\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.500000 Cu\n0.768014 0.231986 0.000000 F\n0.731986 0.268014 0.500000 F\n0.234049 0.234049 0.767015 F\n0.265951 0.265951 0.267015 F\n0.734049 0.734049 0.732985 F\n0.765951 0.765951 0.232985 F\n0.268014 0.731986 0.500000 F\n0.231986 0.768014 0.000000 F\n",
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{
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"structure_string": "Ba5 Bi3 O11\n1.0\n4.441611 -4.444620 0.000000\n4.441611 4.444620 0.000000\n0.000000 0.000000 9.235104\nBa Bi O\n5 3 11\ndirect\n0.988538 0.543035 0.771890 Ba\n0.988538 0.543035 0.228110 Ba\n0.981490 0.018510 0.500000 Ba\n0.456965 0.011462 0.771890 Ba\n0.456965 0.011462 0.228110 Ba\n0.982301 0.017699 0.000000 Bi\n0.490095 0.509905 0.000000 Bi\n0.495593 0.504407 0.500000 Bi\n0.231415 0.768585 0.000000 O\n0.243262 0.244261 0.000000 O\n0.755739 0.756738 0.000000 O\n0.989005 0.010995 0.767879 O\n0.259391 0.740609 0.500000 O\n0.491773 0.508227 0.749692 O\n0.742886 0.257114 0.000000 O\n0.829305 0.605738 0.500000 O\n0.394262 0.170695 0.500000 O\n0.491773 0.508227 0.250308 O\n0.989005 0.010995 0.232121 O\n",
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{
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"structure_string": "Li6 Co6 Si6 O24\n1.0\n-2.662941 4.612078 0.000003\n-0.000012 0.000009 24.350194\n5.325802 -0.000047 -0.000003\nLi Co Si O\n6 6 6 24\ndirect\n0.000001 0.000004 0.000000 Li\n0.000001 0.500003 0.000001 Li\n0.000000 0.166678 0.000000 Li\n0.999999 0.666647 0.000000 Li\n0.999999 0.333342 0.999999 Li\n0.000000 0.833331 0.000000 Li\n0.500001 0.916663 0.000000 Co\n0.500000 0.583321 0.500001 Co\n0.000000 0.250018 0.500000 Co\n0.500001 0.416666 0.000000 Co\n0.500000 0.083353 0.500000 Co\n0.000000 0.749981 0.500000 Co\n0.500000 0.166683 0.000000 Si\n0.499999 0.666656 0.000000 Si\n0.499999 0.333338 0.499999 Si\n0.500000 0.833313 0.499999 Si\n0.000000 0.000015 0.500000 Si\n0.000001 0.499997 0.500000 Si\n0.795413 0.203400 0.188513 O\n0.795445 0.703296 0.188551 O\n0.811512 0.463284 0.204647 O\n0.811425 0.963324 0.204557 O\n0.393143 0.130033 0.188580 O\n0.393124 0.629924 0.188498 O\n0.393173 0.370027 0.204613 O\n0.393127 0.870030 0.204587 O\n0.811553 0.036721 0.606860 O\n0.811409 0.536656 0.606885 O\n0.795471 0.296664 0.606928 O\n0.795351 0.796638 0.606874 O\n0.204529 0.296664 0.393071 O\n0.204650 0.796639 0.393127 O\n0.188447 0.036721 0.393141 O\n0.188591 0.536656 0.393116 O\n0.606826 0.370026 0.795386 O\n0.606874 0.870030 0.795413 O\n0.606858 0.130033 0.811421 O\n0.606875 0.629924 0.811502 O\n0.188488 0.463283 0.795353 O\n0.188576 0.963324 0.795443 O\n0.204586 0.203400 0.811487 O\n0.204553 0.703296 0.811449 O\n",
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{
"id": "mp-753126",
"created_at": "2022-09-04T14:48:07.427967Z",
"structure_string": "Li3 Fe3 Sn2 O10\n1.0\n5.215003 0.000000 0.000000\n1.180312 5.218787 0.000000\n2.124611 1.761296 7.660356\nLi Fe Sn O\n3 3 2 10\ndirect\n0.529619 0.795363 0.386723 Li\n0.000000 0.500000 0.500000 Li\n0.470381 0.204637 0.613277 Li\n0.500000 0.000000 0.000000 Fe\n0.029899 0.688839 0.104039 Fe\n0.970101 0.311161 0.895961 Fe\n0.011618 0.879963 0.696623 Sn\n0.988382 0.120037 0.303377 Sn\n0.228868 0.955390 0.867509 O\n0.790361 0.678516 0.940242 O\n0.772225 0.895293 0.520259 O\n0.268339 0.802447 0.218988 O\n0.184033 0.505324 0.678623 O\n0.815967 0.494676 0.321377 O\n0.731661 0.197553 0.781012 O\n0.227775 0.104707 0.479741 O\n0.209639 0.321484 0.059758 O\n0.771132 0.044610 0.132491 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Li",
"Fe",
"Sn",
"O"
],
"chemical_system": "Fe-Li-O-Sn",
"density": 4.66556901840473,
"density_atomic": 0.0863374897661006,
"volume": 208.4841712304159,
"volume_molar": 6.975116807675039,
"formula_full": "Li3 Fe3 Sn2 O10",
"formula_reduced": "Li3Fe3(SnO5)2",
"formula_anonymous": "A2B3C3D10",
"energy": -123.32936893,
"energy_per_atom": -6.851631607222222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -109.69136892999998,
"band_gap": 1.6923000000000004,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.9984414,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:28.745000Z",
"spacegroup": 2
},
{
"id": "mp-753127",
"created_at": "2022-09-04T14:42:28.229731Z",
"structure_string": "Na3 Li4 Mn5 O9\n1.0\n5.900710 0.000000 0.000000\n-2.933634 5.193676 0.000000\n-0.814513 -1.765247 8.763985\nNa Li Mn O\n3 4 5 9\ndirect\n0.167999 0.853508 0.489275 Na\n0.857057 0.169516 0.492152 Na\n0.468379 0.466276 0.486383 Na\n0.731812 0.685013 0.052982 Li\n0.288727 0.024099 0.064685 Li\n0.056863 0.353730 0.046474 Li\n0.639748 0.982691 0.951639 Li\n0.432323 0.756555 0.242573 Mn\n0.757826 0.404408 0.244486 Mn\n0.921809 0.912772 0.759496 Mn\n0.581177 0.272125 0.773496 Mn\n0.230989 0.575350 0.773193 Mn\n0.351340 0.690513 0.009479 O\n0.670488 0.319307 0.010227 O\n0.735356 0.719575 0.309035 O\n0.121065 0.487619 0.310043 O\n0.477829 0.103878 0.313034 O\n0.879771 0.545532 0.670783 O\n0.549636 0.899305 0.705768 O\n0.218828 0.226037 0.670286 O\n0.968060 0.997045 0.987364 O\n",
"nsites": 21,
"nelements": 4,
"elements": [
"Na",
"Li",
"Mn",
"O"
],
"chemical_system": "Li-Mn-Na-O",
"density": 3.186603588432402,
"density_atomic": 0.07818771923909944,
"volume": 268.5843787792508,
"volume_molar": 7.702156833075264,
"formula_full": "Na3 Li4 Mn5 O9",
"formula_reduced": "Na3Li4Mn5O9",
"formula_anonymous": "A3B4C5D9",
"energy": -141.04529242,
"energy_per_atom": -6.716442496190477,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -126.52229242,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:48.718000Z",
"spacegroup": 1
},
{
"id": "mp-753128",
"created_at": "2022-09-04T14:44:52.683577Z",
"structure_string": "Li4 V2 O4 F2\n1.0\n1.488031 -2.577344 0.000000\n1.488031 2.577344 0.000000\n0.000000 0.000000 14.518003\nLi V O F\n4 2 4 2\ndirect\n0.666667 0.333333 0.338540 Li\n0.000000 0.000000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.333333 0.666667 0.661460 Li\n0.666667 0.333333 0.831354 V\n0.333333 0.666667 0.168646 V\n0.666667 0.333333 0.090857 O\n0.000000 0.000000 0.246423 O\n0.000000 0.000000 0.753577 O\n0.333333 0.666667 0.909143 O\n0.666667 0.333333 0.581000 F\n0.333333 0.666667 0.419000 F\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Li",
"V",
"O",
"F"
],
"chemical_system": "F-Li-O-V",
"density": 3.4541726897027125,
"density_atomic": 0.10776060019946121,
"volume": 111.35795437097053,
"volume_molar": 5.588443966397016,
"formula_full": "Li4 V2 O4 F2",
"formula_reduced": "Li2VO2F",
"formula_anonymous": "ABC2D2",
"energy": -81.91557072,
"energy_per_atom": -6.82629756,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -74.84357072,
"band_gap": 1.7955,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0040572,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:45.098000Z",
"spacegroup": 164
}
]
}