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{
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"results": [
{
"id": "mp-768659",
"created_at": "2022-09-04T14:41:09.175671Z",
"structure_string": "Li4 Co4 S6 O24\n1.0\n4.317449 6.545875 0.000000\n-4.317449 6.545875 0.000000\n0.000000 3.846589 7.922319\nLi Co S O\n4 4 6 24\ndirect\n0.671405 0.862912 0.055304 Li\n0.862912 0.671405 0.555304 Li\n0.137088 0.328595 0.444696 Li\n0.328595 0.137088 0.944696 Li\n0.368865 0.873482 0.483226 Co\n0.873482 0.368865 0.983226 Co\n0.126518 0.631135 0.016774 Co\n0.631135 0.126518 0.516774 Co\n0.749829 0.539235 0.322939 S\n0.539235 0.749829 0.822939 S\n0.058864 0.941136 0.250000 S\n0.941136 0.058864 0.750000 S\n0.460765 0.250171 0.177061 S\n0.250171 0.460765 0.677061 S\n0.872448 0.951129 0.384901 O\n0.951129 0.872448 0.884901 O\n0.875953 0.502103 0.428301 O\n0.612245 0.738153 0.311373 O\n0.867625 0.542942 0.139947 O\n0.502103 0.875953 0.928301 O\n0.215811 0.903613 0.322296 O\n0.651319 0.395122 0.382916 O\n0.738153 0.612245 0.811373 O\n0.542942 0.867625 0.639947 O\n0.903613 0.215811 0.822296 O\n0.604878 0.348681 0.117084 O\n0.395122 0.651319 0.882916 O\n0.096387 0.784189 0.177704 O\n0.457058 0.132375 0.360053 O\n0.261847 0.387755 0.188627 O\n0.348681 0.604878 0.617084 O\n0.784189 0.096387 0.677704 O\n0.497897 0.124047 0.071699 O\n0.132375 0.457058 0.860053 O\n0.387755 0.261847 0.688627 O\n0.124047 0.497897 0.571699 O\n0.048871 0.127552 0.115099 O\n0.127552 0.048871 0.615099 O\n",
"nsites": 38,
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"elements": [
"Li",
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"O"
],
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"formula_full": "Li4 Co4 S6 O24",
"formula_reduced": "Li2Co2(SO4)3",
"formula_anonymous": "A2B2C3D12",
"energy": -252.44578596,
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"energy_uncorrected": -229.40578596,
"band_gap": 2.4043,
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"updated_at": "2021-11-28T01:35:11.020000Z",
"spacegroup": 15
},
{
"id": "mp-767777",
"created_at": "2022-09-04T14:41:11.269807Z",
"structure_string": "Li4 V2 Si12 O30\n1.0\n3.596096 6.288505 0.000000\n-3.596096 6.288505 0.000000\n0.000000 3.492543 14.520323\nLi V Si O\n4 2 12 30\ndirect\n0.509205 0.848466 0.050393 Li\n0.052537 0.381887 0.163303 Li\n0.848466 0.509205 0.550393 Li\n0.381887 0.052537 0.663303 Li\n0.793241 0.298701 0.097043 V\n0.298701 0.793241 0.597043 V\n0.544327 0.638117 0.254621 Si\n0.019324 0.083838 0.431697 Si\n0.638117 0.544327 0.754621 Si\n0.083838 0.019324 0.931697 Si\n0.351002 0.178659 0.448683 Si\n0.627588 0.009194 0.252543 Si\n0.178659 0.351002 0.948683 Si\n0.009194 0.627588 0.752543 Si\n0.077869 0.906145 0.244979 Si\n0.554298 0.437127 0.460371 Si\n0.906145 0.077869 0.744979 Si\n0.437127 0.554298 0.960371 Si\n0.550381 0.561164 0.041548 O\n0.057904 0.064775 0.150194 O\n0.069513 0.035863 0.325388 O\n0.749344 0.465430 0.195626 O\n0.578500 0.577440 0.362866 O\n0.561164 0.550381 0.541548 O\n0.996220 0.425615 0.036038 O\n0.064775 0.057904 0.650194 O\n0.535678 0.873839 0.216104 O\n0.035863 0.069513 0.825388 O\n0.465430 0.749344 0.695626 O\n0.091977 0.263782 0.440439 O\n0.577440 0.578500 0.862866 O\n0.425615 0.996220 0.536038 O\n0.487893 0.100553 0.349160 O\n0.873839 0.535678 0.716104 O\n0.607841 0.198389 0.169753 O\n0.882255 0.843105 0.269966 O\n0.263782 0.091977 0.940439 O\n0.348321 0.396733 0.466763 O\n0.100553 0.487893 0.849160 O\n0.307041 0.677565 0.240682 O\n0.198389 0.607841 0.669753 O\n0.843105 0.882255 0.769966 O\n0.762195 0.191717 0.463946 O\n0.155283 0.861078 0.494986 O\n0.396733 0.348321 0.966763 O\n0.677565 0.307041 0.740682 O\n0.191717 0.762195 0.963946 O\n0.861078 0.155283 0.994986 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Li",
"V",
"Si",
"O"
],
"chemical_system": "Li-O-Si-V",
"density": 2.3936236660229544,
"density_atomic": 0.07308971643475887,
"volume": 656.7271340126982,
"volume_molar": 8.239381754033026,
"formula_full": "Li4 V2 Si12 O30",
"formula_reduced": "Li2V(Si2O5)3",
"formula_anonymous": "AB2C6D15",
"energy": -382.99868604,
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"energy_uncorrected": -358.98868604,
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"updated_at": "2021-11-28T01:35:15.437000Z",
"spacegroup": 9
},
{
"id": "mp-764900",
"created_at": "2022-09-04T14:41:13.264869Z",
"structure_string": "V6 O6 F6\n1.0\n4.712289 -0.000009 0.005530\n-0.000009 4.720263 0.000151\n0.011162 0.000300 9.389612\nV O F\n6 6 6\ndirect\n0.970433 0.963614 0.000164 V\n0.028219 0.021715 0.332179 V\n0.037939 0.012618 0.667172 V\n0.529553 0.463608 0.166517 V\n0.471781 0.521721 0.834488 V\n0.462041 0.512610 0.499486 V\n0.195621 0.817962 0.498350 O\n0.184942 0.809966 0.835906 O\n0.315052 0.309967 0.330735 O\n0.304381 0.317974 0.668328 O\n0.683441 0.672687 0.000384 O\n0.816530 0.172656 0.166294 O\n0.209032 0.784171 0.166479 F\n0.290975 0.284093 0.000201 F\n0.712001 0.697680 0.334257 F\n0.694433 0.719571 0.666017 F\n0.788037 0.197726 0.832416 F\n0.805589 0.219664 0.500626 F\n",
"nsites": 18,
"nelements": 3,
"elements": [
"V",
"O",
"F"
],
"chemical_system": "F-O-V",
"density": 4.099652265270163,
"density_atomic": 0.08618413961160089,
"volume": 208.85513368375143,
"volume_molar": 6.98752785273427,
"formula_full": "V6 O6 F6",
"formula_reduced": "VOF",
"formula_anonymous": "ABC",
"energy": -146.85612326999998,
"energy_per_atom": -8.158673514999998,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -129.76212327,
"band_gap": 1.0671,
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"is_magnetic": true,
"total_magnetization": 11.9968657,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:14.286000Z",
"spacegroup": 4
},
{
"id": "mp-567240",
"created_at": "2022-09-04T14:41:19.081852Z",
"structure_string": "Ba1 Mn2 Sb2\n1.0\n-2.265153 2.265153 6.471912\n2.265153 -2.265153 6.471912\n2.265153 2.265153 -6.471912\nBa Mn Sb\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ba\n0.750000 0.250000 0.500000 Mn\n0.250000 0.750000 0.500000 Mn\n0.636233 0.636233 0.000000 Sb\n0.363767 0.363767 0.000000 Sb\n",
"nsites": 5,
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"elements": [
"Ba",
"Mn",
"Sb"
],
"chemical_system": "Ba-Mn-Sb",
"density": 6.134764734780979,
"density_atomic": 0.03764283516300641,
"volume": 132.8274020367563,
"volume_molar": 15.998106237009143,
"formula_full": "Ba1 Mn2 Sb2",
"formula_reduced": "Ba(MnSb)2",
"formula_anonymous": "AB2C2",
"energy": -30.42811045,
"energy_per_atom": -6.085622089999999,
"energy_above_hull": null,
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"total_magnetization": 7.5778142,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:19.119000Z",
"spacegroup": 139
},
{
"id": "mp-760012",
"created_at": "2022-09-04T14:41:19.125951Z",
"structure_string": "Na1 Cr4 O8\n1.0\n0.000000 2.988332 0.000000\n-6.987521 1.494166 0.016376\n0.028320 -1.494166 6.947967\nNa Cr O\n1 4 8\ndirect\n0.500000 0.000000 0.000000 Na\n0.347875 0.817613 0.513363 Cr\n0.835232 0.513257 0.183720 Cr\n0.164768 0.486743 0.816280 Cr\n0.652125 0.182387 0.486637 Cr\n0.848140 0.953045 0.649326 O\n0.837132 0.702939 0.377204 O\n0.199897 0.647582 0.047376 O\n0.539915 0.622347 0.702176 O\n0.460085 0.377653 0.297824 O\n0.800103 0.352418 0.952624 O\n0.162868 0.297061 0.622796 O\n0.151860 0.046955 0.350674 O\n",
"nsites": 13,
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"elements": [
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"Cr",
"O"
],
"chemical_system": "Cr-Na-O",
"density": 4.10858827334886,
"density_atomic": 0.08960443074772832,
"volume": 145.08211135898077,
"volume_molar": 6.720806895090593,
"formula_full": "Na1 Cr4 O8",
"formula_reduced": "NaCr4O8",
"formula_anonymous": "AB4C8",
"energy": -106.89485088,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:10.492000Z",
"spacegroup": 87
},
{
"id": "mp-1279343",
"created_at": "2022-09-04T14:41:09.176987Z",
"structure_string": "Co2 Ni2 O6\n1.0\n-2.469482 4.276333 0.029791\n-2.416019 -4.245742 -0.028167\n0.016712 -2.810036 4.532867\nCo Ni O\n2 2 6\ndirect\n0.835758 0.152039 0.523294 Co\n0.162176 0.848615 0.476612 Co\n0.353937 0.641360 0.068116 Ni\n0.646354 0.358440 0.932458 Ni\n0.777027 0.952518 0.267949 O\n0.952962 0.440786 0.733628 O\n0.562898 0.781492 0.732036 O\n0.436929 0.218147 0.267159 O\n0.047513 0.558929 0.265600 O\n0.224445 0.047675 0.733149 O\n",
"nsites": 10,
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"elements": [
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"Ni",
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],
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"density": 5.804929235591629,
"density_atomic": 0.1055340203459656,
"volume": 94.7561740490661,
"volume_molar": 5.706350180025353,
"formula_full": "Co2 Ni2 O6",
"formula_reduced": "CoNiO3",
"formula_anonymous": "ABC3",
"energy": -66.8777252,
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"updated_at": "2021-11-28T01:35:12.187000Z",
"spacegroup": 2
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{
"id": "mp-1306433",
"created_at": "2022-09-04T14:41:09.168508Z",
"structure_string": "Ba4 Y2 Tl2 Co4 O14\n1.0\n3.959149 0.016387 0.000015\n0.034737 7.844994 -0.002684\n0.001139 0.002760 12.761759\nBa Y Tl Co O\n4 2 2 4 14\ndirect\n0.501659 0.255100 0.206517 Ba\n0.502893 0.747405 0.205518 Ba\n0.499398 0.246438 0.792955 Ba\n0.502187 0.755546 0.792325 Ba\n0.501289 0.255842 0.502156 Y\n0.503924 0.746970 0.502379 Y\n0.035131 0.021679 0.001862 Tl\n0.044811 0.517763 0.994349 Tl\n0.002417 0.501446 0.373456 Co\n0.003563 0.001485 0.624081 Co\n0.001650 0.001270 0.375381 Co\n0.997251 0.500487 0.642608 Co\n0.440081 0.232172 0.999277 O\n0.461578 0.717023 0.997359 O\n0.993336 0.996105 0.165850 O\n0.991152 0.496257 0.161324 O\n0.992093 0.996874 0.838416 O\n0.994534 0.496393 0.822627 O\n0.003508 0.256162 0.385580 O\n0.003089 0.746647 0.386251 O\n0.502481 0.501958 0.389139 O\n0.502349 0.001586 0.386866 O\n0.505143 0.501500 0.616105 O\n0.504300 0.002432 0.613237 O\n0.004440 0.247717 0.611575 O\n0.005737 0.755739 0.612810 O\n",
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"density": 6.684654392329753,
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"volume": 396.36662027948984,
"volume_molar": 9.180675307263686,
"formula_full": "Ba4 Y2 Tl2 Co4 O14",
"formula_reduced": "Ba2YTlCo2O7",
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"energy": -180.93915534,
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"spacegroup": 1
},
{
"id": "mp-775992",
"created_at": "2022-09-04T14:41:09.660656Z",
"structure_string": "Ti1 Ni3 Sb2 P6 O24\n1.0\n7.497399 -4.360427 0.000000\n7.497399 4.360427 0.000000\n4.961410 0.000000 7.113981\nTi Ni Sb P O\n1 3 2 6 24\ndirect\n0.856258 0.856258 0.856258 Ti\n0.151745 0.151745 0.151745 Ni\n0.347974 0.347974 0.347974 Ni\n0.648115 0.648115 0.648115 Ni\n0.012488 0.012488 0.012488 Sb\n0.501933 0.501933 0.501933 Sb\n0.540447 0.246457 0.952237 P\n0.952237 0.540447 0.246457 P\n0.246457 0.952237 0.540447 P\n0.748910 0.044765 0.461099 P\n0.044765 0.461099 0.748910 P\n0.461099 0.748910 0.044765 P\n0.310013 0.099628 0.515162 O\n0.515162 0.310013 0.099628 O\n0.904622 0.076836 0.263105 O\n0.099628 0.515162 0.310013 O\n0.821891 0.989792 0.616315 O\n0.589040 0.248468 0.455518 O\n0.076836 0.263105 0.904622 O\n0.248468 0.455518 0.589040 O\n0.388949 0.188048 0.982170 O\n0.455518 0.589040 0.248468 O\n0.739353 0.090875 0.918611 O\n0.982170 0.388949 0.188048 O\n0.989792 0.616315 0.821891 O\n0.263105 0.904622 0.076836 O\n0.563151 0.409675 0.745847 O\n0.616315 0.821891 0.989792 O\n0.745847 0.563151 0.409675 O\n0.918611 0.739353 0.090875 O\n0.409675 0.745847 0.563151 O\n0.188048 0.982170 0.388949 O\n0.904339 0.490697 0.675469 O\n0.090875 0.918611 0.739353 O\n0.490697 0.675469 0.904339 O\n0.675469 0.904339 0.490697 O\n",
"nsites": 36,
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"elements": [
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"P",
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],
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"density": 3.703132034485176,
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"volume": 465.13855643519986,
"volume_molar": 7.780916277099938,
"formula_full": "Ti1 Ni3 Sb2 P6 O24",
"formula_reduced": "TiNi3Sb2(PO4)6",
"formula_anonymous": "AB2C3D6E24",
"energy": -268.36476619,
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"updated_at": "2021-11-28T01:35:16.777000Z",
"spacegroup": 146
},
{
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],
"chemical_system": "Fe-Na-O-P-Zr",
"density": 3.042382153886319,
"density_atomic": 0.07000836987108269,
"volume": 1057.016470120183,
"volume_molar": 8.602029687435238,
"formula_full": "Na6 Zr6 Fe2 P12 O48",
"formula_reduced": "Na3Zr3Fe(PO4)6",
"formula_anonymous": "AB3C3D6E24",
"energy": -598.18722781,
"energy_per_atom": -8.08361118662162,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -560.69922781,
"band_gap": 2.4292,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 9.9997514,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:15.839000Z",
"spacegroup": 1
}
]
}