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{
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"results": [
{
"id": "mp-769468",
"created_at": "2022-09-04T14:48:15.651482Z",
"structure_string": "Rb4 Fe12 O20\n1.0\n3.113237 0.000000 0.000000\n0.000000 9.579263 0.000000\n0.000000 0.000000 15.532961\nRb Fe O\n4 12 20\ndirect\n0.000000 0.721016 0.377943 Rb\n0.500000 0.278984 0.877943 Rb\n0.000000 0.219241 0.120494 Rb\n0.500000 0.780759 0.620494 Rb\n0.000000 0.641367 0.835561 Fe\n0.500000 0.607097 0.010276 Fe\n0.000000 0.572262 0.179917 Fe\n0.500000 0.427738 0.679917 Fe\n0.000000 0.392903 0.510276 Fe\n0.500000 0.358633 0.335561 Fe\n0.000000 0.140216 0.664218 Fe\n0.500000 0.104575 0.489558 Fe\n0.000000 0.071130 0.319873 Fe\n0.500000 0.928870 0.819873 Fe\n0.000000 0.895425 0.989558 Fe\n0.500000 0.859784 0.164218 Fe\n0.000000 0.732122 0.075297 O\n0.500000 0.686578 0.226945 O\n0.500000 0.556545 0.780348 O\n0.000000 0.528575 0.944397 O\n0.000000 0.519384 0.610654 O\n0.500000 0.480616 0.110654 O\n0.500000 0.471425 0.444397 O\n0.000000 0.443455 0.280348 O\n0.000000 0.313422 0.726945 O\n0.500000 0.267878 0.575297 O\n0.000000 0.227860 0.422926 O\n0.500000 0.185380 0.271468 O\n0.500000 0.056963 0.721078 O\n0.000000 0.025516 0.555453 O\n0.000000 0.015925 0.893153 O\n0.500000 0.984075 0.393153 O\n0.500000 0.974484 0.055453 O\n0.000000 0.943037 0.221078 O\n0.000000 0.814620 0.771468 O\n0.500000 0.772140 0.922926 O\n",
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],
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"density": 4.774792789020412,
"density_atomic": 0.07771484204112361,
"volume": 463.23197801714923,
"volume_molar": 7.749022711534718,
"formula_full": "Rb4 Fe12 O20",
"formula_reduced": "RbFe3O5",
"formula_anonymous": "AB3C5",
"energy": -264.41013574,
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"updated_at": "2021-11-28T01:40:05.773000Z",
"spacegroup": 62
},
{
"id": "mp-504100",
"created_at": "2022-09-04T14:48:14.162884Z",
"structure_string": "Cu4 O8\n1.0\n0.000000 4.123730 4.123730\n4.123730 0.000000 4.123730\n4.123730 4.123730 0.000000\nCu O\n4 8\ndirect\n0.125000 0.125000 0.125000 Cu\n0.125000 0.125000 0.625000 Cu\n0.125000 0.625000 0.125000 Cu\n0.625000 0.125000 0.125000 Cu\n0.922077 0.359308 0.359308 O\n0.359308 0.359308 0.359308 O\n0.327923 0.890692 0.890692 O\n0.890692 0.890692 0.327923 O\n0.890692 0.890692 0.890692 O\n0.890692 0.327923 0.890692 O\n0.359308 0.359308 0.922077 O\n0.359308 0.922077 0.359308 O\n",
"nsites": 12,
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"elements": [
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],
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"density": 4.524967685413752,
"density_atomic": 0.08556193224151401,
"volume": 140.24928710267824,
"volume_molar": 7.038341236849841,
"formula_full": "Cu4 O8",
"formula_reduced": "CuO2",
"formula_anonymous": "AB2",
"energy": -62.21345892000001,
"energy_per_atom": -5.18445491,
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"updated_at": "2021-11-28T01:38:30.826000Z",
"spacegroup": 227
},
{
"id": "mp-849262",
"created_at": "2022-09-04T14:48:14.169504Z",
"structure_string": "Li2 Mn6 B6 O18\n1.0\n5.919963 0.000000 0.000000\n-1.187311 7.844560 0.000000\n-2.699572 -3.497014 7.978692\nLi Mn B O\n2 6 6 18\ndirect\n0.108934 0.792397 0.788239 Li\n0.891066 0.207603 0.211761 Li\n0.018384 0.772402 0.101649 Mn\n0.602351 0.870136 0.246866 Mn\n0.981616 0.227598 0.898351 Mn\n0.397649 0.129864 0.753134 Mn\n0.698497 0.445492 0.421392 Mn\n0.301503 0.554508 0.578608 Mn\n0.736842 0.478419 0.772680 B\n0.949167 0.197020 0.553664 B\n0.263158 0.521581 0.227320 B\n0.050833 0.802980 0.446336 B\n0.379839 0.120275 0.095110 B\n0.620161 0.879725 0.904890 B\n0.910209 0.645373 0.855374 O\n0.572813 0.426665 0.609169 O\n0.984200 0.320603 0.474905 O\n0.283191 0.651336 0.155978 O\n0.761487 0.042068 0.480381 O\n0.089791 0.354627 0.144626 O\n0.111779 0.251700 0.721170 O\n0.427187 0.573335 0.390831 O\n0.663404 0.013244 0.841150 O\n0.716809 0.348664 0.844022 O\n0.888221 0.748300 0.278830 O\n0.222187 0.077888 0.928203 O\n0.238513 0.957932 0.519619 O\n0.576683 0.273965 0.178466 O\n0.015800 0.679397 0.525095 O\n0.336596 0.986756 0.158850 O\n0.777813 0.922112 0.071797 O\n0.423317 0.726035 0.821534 O\n",
"nsites": 32,
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"elements": [
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],
"chemical_system": "B-Li-Mn-O",
"density": 3.120807949898438,
"density_atomic": 0.08636359187981084,
"volume": 370.5265066387381,
"volume_molar": 6.973008682154862,
"formula_full": "Li2 Mn6 B6 O18",
"formula_reduced": "LiMn3(BO3)3",
"formula_anonymous": "AB3C3D9",
"energy": -264.39192161,
"energy_per_atom": -8.2622475503125,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:38:39.250000Z",
"spacegroup": 2
},
{
"id": "mp-1174643",
"created_at": "2022-09-04T14:48:15.654339Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n1.415880 2.655627 0.000000\n-1.415880 2.655627 0.000000\n0.000000 1.443974 34.286731\nLi Mn Co O\n8 2 4 14\ndirect\n0.500000 0.500000 0.000000 Li\n0.068295 0.068295 0.144749 Li\n0.642436 0.642436 0.286031 Li\n0.202279 0.202279 0.431285 Li\n0.797721 0.797721 0.568715 Li\n0.357564 0.357564 0.713969 Li\n0.931705 0.931705 0.855251 Li\n0.500000 0.500000 0.500000 Li\n0.214707 0.214707 0.928086 Mn\n0.785293 0.785293 0.071914 Mn\n0.356723 0.356723 0.214792 Co\n0.926269 0.926269 0.356497 Co\n0.073731 0.073731 0.643503 Co\n0.643277 0.643277 0.785208 Co\n0.836088 0.836088 0.961828 O\n0.407777 0.407777 0.105502 O\n0.984534 0.984534 0.246317 O\n0.565782 0.565782 0.385909 O\n0.138128 0.138128 0.536959 O\n0.703542 0.703542 0.675504 O\n0.269796 0.269796 0.817233 O\n0.163912 0.163912 0.038172 O\n0.730204 0.730204 0.182767 O\n0.296458 0.296458 0.324496 O\n0.861872 0.861872 0.463041 O\n0.434218 0.434218 0.614091 O\n0.015466 0.015466 0.753683 O\n0.592223 0.592223 0.894498 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
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"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.025953711199807,
"density_atomic": 0.10859465073045028,
"volume": 257.83958796921394,
"volume_molar": 5.545522472325032,
"formula_full": "Li8 Mn2 Co4 O14",
"formula_reduced": "Li4MnCo2O7",
"formula_anonymous": "AB2C4D7",
"energy": -180.40770912,
"energy_per_atom": -6.443132468571428,
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"updated_at": "2021-11-28T01:38:37.170000Z",
"spacegroup": 12
},
{
"id": "mp-758290",
"created_at": "2022-09-04T14:48:15.666290Z",
"structure_string": "Li2 V8 P6 O24\n1.0\n3.355948 -7.515317 0.000000\n3.355948 7.515317 0.000000\n0.000000 0.000000 10.243521\nLi V P O\n2 8 6 24\ndirect\n0.024281 0.975719 0.252353 Li\n0.975719 0.024281 0.752353 Li\n0.630539 0.369461 0.440599 V\n0.047986 0.459130 0.250126 V\n0.540870 0.952014 0.250126 V\n0.633592 0.366408 0.062527 V\n0.369461 0.630539 0.940599 V\n0.459130 0.047986 0.750126 V\n0.952014 0.540870 0.750126 V\n0.366408 0.633592 0.562527 V\n0.184821 0.815179 0.462456 P\n0.477785 0.522215 0.204417 P\n0.185033 0.814967 0.036043 P\n0.815179 0.184821 0.962456 P\n0.522215 0.477785 0.704417 P\n0.814967 0.185033 0.536043 P\n0.319120 0.051964 0.424142 O\n0.948036 0.680880 0.424142 O\n0.279071 0.720929 0.388203 O\n0.783984 0.216016 0.386575 O\n0.236250 0.372626 0.250994 O\n0.627374 0.763750 0.250994 O\n0.576084 0.423916 0.252393 O\n0.783934 0.216066 0.111828 O\n0.278865 0.721135 0.111396 O\n0.319327 0.051895 0.074124 O\n0.948105 0.680673 0.074124 O\n0.488490 0.511510 0.052208 O\n0.051964 0.319120 0.924142 O\n0.680880 0.948036 0.924142 O\n0.720929 0.279071 0.888203 O\n0.216016 0.783984 0.886575 O\n0.423916 0.576084 0.752393 O\n0.372626 0.236250 0.750994 O\n0.763750 0.627374 0.750994 O\n0.216066 0.783934 0.611828 O\n0.721135 0.278865 0.611396 O\n0.680673 0.948105 0.574124 O\n0.051895 0.319327 0.574124 O\n0.511510 0.488490 0.552208 O\n",
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"elements": [
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],
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"density": 3.1855694912312345,
"density_atomic": 0.07741376799931246,
"volume": 516.7039537509046,
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"formula_full": "Li2 V8 P6 O24",
"formula_reduced": "LiV4(PO4)3",
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"energy": -328.29571816000004,
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"updated_at": "2021-11-28T01:40:07.798000Z",
"spacegroup": 36
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{
"id": "mp-1078988",
"created_at": "2022-09-04T14:48:14.193664Z",
"structure_string": "Mg7 V1\n1.0\n0.000000 4.361708 4.361708\n4.361708 0.000000 4.361708\n4.361708 4.361708 0.000000\nMg V\n7 1\ndirect\n0.500000 0.500000 0.500000 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 0.000000 Mg\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.000000 0.000000 0.000000 V\n",
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"formula_full": "Mg7 V1",
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"spacegroup": 225
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{
"id": "mp-1213899",
"created_at": "2022-09-04T14:48:17.481859Z",
"structure_string": "Ce2 P2 Ru1 O1\n1.0\n2.933968 0.000000 0.000000\n0.000000 2.933968 0.000000\n0.000000 0.000000 14.155338\nCe P Ru O\n2 2 1 1\ndirect\n0.500000 0.500000 0.146210 Ce\n0.500000 0.500000 0.853790 Ce\n0.500000 0.500000 0.657066 P\n0.500000 0.500000 0.342934 P\n0.500000 0.500000 0.500000 Ru\n0.500000 0.500000 0.000000 O\n",
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],
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"volume": 121.85153078607479,
"volume_molar": 12.230117836920265,
"formula_full": "Ce2 P2 Ru1 O1",
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"formula_anonymous": "ABC2D2",
"energy": -38.65919003,
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"spacegroup": 123
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{
"id": "mp-1079379",
"created_at": "2022-09-04T14:48:15.679801Z",
"structure_string": "Nb1 Br6 N2\n1.0\n0.000000 5.287009 5.287009\n5.287009 0.000000 5.287009\n5.287009 5.287009 0.000000\nNb Br N\n1 6 2\ndirect\n0.000000 0.000000 0.000000 Nb\n0.760111 0.760111 0.239889 Br\n0.239889 0.760111 0.239889 Br\n0.760111 0.239889 0.239889 Br\n0.239889 0.239889 0.760111 Br\n0.760111 0.239889 0.760111 Br\n0.239889 0.760111 0.760111 Br\n0.750000 0.750000 0.750000 N\n0.250000 0.250000 0.250000 N\n",
"nsites": 9,
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"elements": [
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"Br",
"N"
],
"chemical_system": "Br-N-Nb",
"density": 3.372787410243568,
"density_atomic": 0.030449654180735638,
"volume": 295.5698592364955,
"volume_molar": 19.77736996372847,
"formula_full": "Nb1 Br6 N2",
"formula_reduced": "Nb(Br3N)2",
"formula_anonymous": "AB2C6",
"energy": -34.65301627,
"energy_per_atom": -3.8503351411111115,
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"updated_at": "2021-11-28T01:38:52.025000Z",
"spacegroup": 225
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{
"id": "mp-753185",
"created_at": "2022-09-04T14:48:17.467285Z",
"structure_string": "Li3 Fe5 Ni2 O12\n1.0\n4.409038 2.610284 0.000000\n-4.409038 2.610284 0.000000\n0.000000 1.455391 9.589246\nLi Fe Ni O\n3 5 2 12\ndirect\n0.670153 0.850630 0.746413 Li\n0.149370 0.329847 0.253587 Li\n0.082667 0.917333 0.500000 Li\n0.921124 0.078876 0.000000 Fe\n0.579940 0.420060 0.000000 Fe\n0.426845 0.573155 0.500000 Fe\n0.496503 0.996341 0.254310 Fe\n0.003659 0.503497 0.745690 Fe\n0.746685 0.253315 0.500000 Ni\n0.244676 0.755324 0.000000 Ni\n0.855255 0.348870 0.121862 O\n0.651130 0.144745 0.878138 O\n0.931837 0.765808 0.880064 O\n0.720605 0.536960 0.608022 O\n0.463040 0.279395 0.391978 O\n0.771986 0.983579 0.385875 O\n0.547964 0.731808 0.116040 O\n0.234192 0.068163 0.119936 O\n0.369668 0.821590 0.622030 O\n0.268192 0.452036 0.883960 O\n0.016421 0.228014 0.614124 O\n0.178410 0.630332 0.377970 O\n",
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"elements": [
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"formula_full": "Li3 Fe5 Ni2 O12",
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"spacegroup": 5
},
{
"id": "mp-756670",
"created_at": "2022-09-04T14:48:17.534350Z",
"structure_string": "Eu4 Pb4 O14\n1.0\n0.000000 5.321081 5.321081\n5.321081 0.000000 5.321081\n5.321081 5.321081 0.000000\nEu Pb O\n4 4 14\ndirect\n0.625000 0.625000 0.125000 Eu\n0.625000 0.625000 0.625000 Eu\n0.625000 0.125000 0.625000 Eu\n0.125000 0.625000 0.625000 Eu\n0.125000 0.125000 0.125000 Pb\n0.625000 0.125000 0.125000 Pb\n0.125000 0.625000 0.125000 Pb\n0.125000 0.125000 0.625000 Pb\n0.032380 0.467620 0.467620 O\n0.782380 0.782380 0.217620 O\n0.782380 0.217620 0.217620 O\n0.467620 0.032380 0.467620 O\n0.750000 0.750000 0.750000 O\n0.032380 0.032380 0.467620 O\n0.032380 0.467620 0.032380 O\n0.217620 0.782380 0.217620 O\n0.217620 0.217620 0.782380 O\n0.782380 0.217620 0.782380 O\n0.500000 0.500000 0.500000 O\n0.467620 0.032380 0.032380 O\n0.467620 0.467620 0.032380 O\n0.217620 0.782380 0.782380 O\n",
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"elements": [
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"density": 9.151598826508854,
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"formula_full": "Eu4 Pb4 O14",
"formula_reduced": "Eu2Pb2O7",
"formula_anonymous": "A2B2C7",
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"updated_at": "2021-11-28T01:38:50.219000Z",
"spacegroup": 227
},
{
"id": "mp-1226249",
"created_at": "2022-09-04T14:48:17.544793Z",
"structure_string": "Cr2 Co2 Si4\n1.0\n4.459864 0.000000 0.000000\n0.000000 4.563730 0.000000\n0.000000 0.007545 4.571782\nCr Co Si\n2 2 4\ndirect\n0.638487 0.874819 0.101146 Cr\n0.138487 0.125181 0.898854 Cr\n0.362084 0.638997 0.610148 Co\n0.862084 0.361003 0.389852 Co\n0.656605 0.357964 0.906159 Si\n0.156605 0.642036 0.093841 Si\n0.342825 0.162100 0.413238 Si\n0.842825 0.837900 0.586762 Si\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Cr",
"Co",
"Si"
],
"chemical_system": "Co-Cr-Si",
"density": 5.9638846935469365,
"density_atomic": 0.0859731650703805,
"volume": 93.0522912986969,
"volume_molar": 7.00467495301595,
"formula_full": "Cr2 Co2 Si4",
"formula_reduced": "CrCoSi2",
"formula_anonymous": "ABC2",
"energy": -58.23101286,
"energy_per_atom": -7.2788766075,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -58.51501286,
"band_gap": 0.0,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:38:43.941000Z",
"spacegroup": 4
},
{
"id": "mp-1389167",
"created_at": "2022-09-04T14:48:14.228271Z",
"structure_string": "Mg1 Cr4 O8\n1.0\n1.489531 7.076284 0.000000\n-1.489531 7.076284 0.000000\n0.000000 6.104914 7.121192\nMg Cr O\n1 4 8\ndirect\n0.665756 0.665756 0.801124 Mg\n0.366194 0.366194 0.436372 Cr\n0.859234 0.859234 0.793221 Cr\n0.158973 0.158973 0.163445 Cr\n0.650488 0.650488 0.504072 Cr\n0.142487 0.142487 0.383339 O\n0.544098 0.544098 0.244479 O\n0.466910 0.466910 0.715747 O\n0.858310 0.858310 0.588146 O\n0.832408 0.832408 0.341150 O\n0.214102 0.214102 0.900722 O\n0.165619 0.165619 0.648295 O\n0.780009 0.780009 0.049243 O\n",
"nsites": 13,
"nelements": 3,
"elements": [
"Mg",
"Cr",
"O"
],
"chemical_system": "Cr-Mg-O",
"density": 3.985265915311031,
"density_atomic": 0.08659760092778104,
"volume": 150.11963219213754,
"volume_molar": 6.954165814619073,
"formula_full": "Mg1 Cr4 O8",
"formula_reduced": "MgCr4O8",
"formula_anonymous": "AB4C8",
"energy": -108.91578227,
"energy_per_atom": -8.378137097692306,
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"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 10.000913,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:41.260000Z",
"spacegroup": 8
}
]
}