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"results": [
{
"id": "mp-753612",
"created_at": "2022-09-04T14:47:09.763355Z",
"structure_string": "Li2 Mn4 O4 F6\n1.0\n3.796009 -0.000051 0.000000\n1.897938 4.924794 0.000003\n0.000000 0.000007 10.575628\nLi Mn O F\n2 4 4 6\ndirect\n0.831061 0.337969 0.249998 Li\n0.168938 0.662032 0.749999 Li\n0.843962 0.311969 0.941924 Mn\n0.156046 0.688018 0.441927 Mn\n0.843959 0.311972 0.558078 Mn\n0.156037 0.688035 0.058079 Mn\n0.691573 0.616941 0.443050 O\n0.691564 0.616957 0.056958 O\n0.308437 0.383043 0.556957 O\n0.308427 0.383061 0.943050 O\n0.750626 0.498680 0.749996 F\n0.249372 0.501321 0.249996 F\n0.971927 0.056172 0.120265 F\n0.971944 0.056147 0.379728 F\n0.028073 0.943828 0.620265 F\n0.028054 0.943856 0.879729 F\n",
"nsites": 16,
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"elements": [
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"volume": 197.7077606723423,
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"formula_full": "Li2 Mn4 O4 F6",
"formula_reduced": "LiMn2O2F3",
"formula_anonymous": "AB2C2D3",
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"updated_at": "2021-11-28T01:37:58.351000Z",
"spacegroup": 63
},
{
"id": "mp-753613",
"created_at": "2022-09-04T14:48:02.821133Z",
"structure_string": "Li4 Mn4 P4 O16\n1.0\n5.237121 0.000033 -0.000871\n0.000067 9.071455 0.003399\n-0.000474 0.002906 9.709014\nLi Mn P O\n4 4 4 16\ndirect\n0.499762 0.499948 0.234828 Li\n0.999740 0.999894 0.234821 Li\n0.000049 0.999991 0.734814 Li\n0.500011 0.499950 0.734803 Li\n0.499745 0.833289 0.123236 Mn\n0.500225 0.166735 0.623257 Mn\n0.999761 0.333282 0.123330 Mn\n0.000072 0.666722 0.623379 Mn\n0.000097 0.333418 0.760499 P\n0.500046 0.833392 0.760404 P\n0.500061 0.166638 0.260379 P\n0.000097 0.666587 0.260466 P\n0.000854 0.333719 0.917555 O\n0.500782 0.833656 0.917473 O\n0.500394 0.166458 0.417506 O\n0.000308 0.666382 0.417590 O\n0.867595 0.190980 0.705058 O\n0.367539 0.690952 0.704816 O\n0.852712 0.470756 0.704350 O\n0.352700 0.970751 0.704282 O\n0.220348 0.161908 0.204622 O\n0.720421 0.661956 0.204657 O\n0.279537 0.337942 0.704207 O\n0.779524 0.838021 0.704138 O\n0.646984 0.029323 0.204237 O\n0.147101 0.529256 0.204340 O\n0.632012 0.309052 0.204152 O\n0.132119 0.809041 0.204440 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
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"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 2.258656069832018,
"density_atomic": 0.06070345325887577,
"volume": 461.25876695336063,
"volume_molar": 9.920590076347048,
"formula_full": "Li4 Mn4 P4 O16",
"formula_reduced": "LiMnPO4",
"formula_anonymous": "ABCD4",
"energy": -217.5934394,
"energy_per_atom": -7.771194264285714,
"energy_above_hull": null,
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"is_magnetic": true,
"total_magnetization": 9e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:23.426000Z",
"spacegroup": 173
},
{
"id": "mp-753614",
"created_at": "2022-09-04T14:48:21.503307Z",
"structure_string": "Fe1 P2 S6\n1.0\n5.084751 2.935438 0.000000\n-5.084751 2.935438 0.000000\n0.000000 0.018439 7.027742\nFe P S\n1 2 6\ndirect\n0.673669 0.326331 0.500000 Fe\n0.001165 0.001028 0.652579 P\n0.998972 0.998835 0.347421 P\n0.684076 0.045953 0.720737 S\n0.361033 0.046973 0.277881 S\n0.356304 0.315592 0.721577 S\n0.954047 0.315924 0.279263 S\n0.684408 0.643696 0.278423 S\n0.953027 0.638967 0.722119 S\n",
"nsites": 9,
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"elements": [
"Fe",
"P",
"S"
],
"chemical_system": "Fe-P-S",
"density": 2.4551499128548304,
"density_atomic": 0.04289968486587173,
"volume": 209.79175087507065,
"volume_molar": 14.037727267294763,
"formula_full": "Fe1 P2 S6",
"formula_reduced": "Fe(PS3)2",
"formula_anonymous": "AB2C6",
"energy": -48.62050703,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:39:34.287000Z",
"spacegroup": 5
},
{
"id": "mp-753615",
"created_at": "2022-09-04T14:48:13.068147Z",
"structure_string": "Li3 Mn3 O4 F4\n1.0\n-4.103903 4.103899 -0.000003\n4.156403 0.052495 4.388629\n4.292433 4.292427 -0.080412\nLi Mn O F\n3 3 4 4\ndirect\n0.972744 0.945489 0.041320 Li\n0.624999 0.249999 0.625000 Li\n0.277254 0.554510 0.208680 Li\n0.625000 0.250001 0.124999 Mn\n0.625003 0.750000 0.625007 Mn\n0.125007 0.750009 0.624994 Mn\n0.864348 0.728696 0.430407 O\n0.840368 0.680737 0.880292 O\n0.409631 0.819262 0.369707 O\n0.385651 0.771303 0.819593 O\n0.877196 0.272301 0.363041 F\n0.395105 0.272300 0.363041 F\n0.854894 0.227698 0.886959 F\n0.372803 0.227698 0.886959 F\n",
"nsites": 14,
"nelements": 4,
"elements": [
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"Mn",
"O",
"F"
],
"chemical_system": "F-Li-Mn-O",
"density": 3.4660002544521387,
"density_atomic": 0.0897398465970034,
"volume": 156.0065069296373,
"volume_molar": 6.71066531575851,
"formula_full": "Li3 Mn3 O4 F4",
"formula_reduced": "Li3Mn3(OF)4",
"formula_anonymous": "A3B3C4D4",
"energy": -96.20148832,
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"energy_uncorrected": -86.60148832,
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"updated_at": "2021-11-28T01:38:45.838000Z",
"spacegroup": 12
},
{
"id": "mp-753616",
"created_at": "2022-09-04T14:40:01.138485Z",
"structure_string": "Li4 V1 Cr3 O8\n1.0\n0.000146 5.117174 -0.013148\n1.485955 0.840533 4.892033\n5.943035 0.000325 0.001409\nLi V Cr O\n4 1 3 8\ndirect\n0.002519 0.998317 0.000924 Li\n0.497473 0.001709 0.249041 Li\n0.006581 0.000867 0.499274 Li\n0.493432 0.999125 0.750684 Li\n0.749987 0.500023 0.625013 V\n0.250056 0.499791 0.375667 Cr\n0.249954 0.500158 0.874354 Cr\n0.750059 0.500012 0.124955 Cr\n0.120939 0.275121 0.181025 O\n0.378983 0.724903 0.068949 O\n0.621242 0.273209 0.430525 O\n0.878767 0.726797 0.819517 O\n0.879061 0.726413 0.317118 O\n0.620948 0.273613 0.932930 O\n0.128863 0.269733 0.682897 O\n0.371138 0.730210 0.567124 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Li",
"V",
"Cr",
"O"
],
"chemical_system": "Cr-Li-O-V",
"density": 4.046646144722501,
"density_atomic": 0.10750575924983356,
"volume": 148.8292358627733,
"volume_molar": 5.60169129730538,
"formula_full": "Li4 V1 Cr3 O8",
"formula_reduced": "Li4VCr3O8",
"formula_anonymous": "AB3C4D8",
"energy": -124.05045703,
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"updated_at": "2021-11-28T01:35:05.526000Z",
"spacegroup": 2
},
{
"id": "mp-753617",
"created_at": "2022-09-04T14:48:11.969646Z",
"structure_string": "Fe4 Co2 O12\n1.0\n4.483553 0.000000 0.000000\n0.000000 4.483553 0.000000\n0.000000 0.000000 8.947432\nFe Co O\n4 2 12\ndirect\n0.500000 0.500000 0.333595 Fe\n0.500000 0.500000 0.666405 Fe\n0.000000 0.000000 0.166405 Fe\n0.000000 0.000000 0.833595 Fe\n0.500000 0.500000 0.000000 Co\n0.000000 0.000000 0.500000 Co\n0.689544 0.310456 0.163111 O\n0.689544 0.310456 0.836889 O\n0.702931 0.297069 0.500000 O\n0.797069 0.797069 0.000000 O\n0.810456 0.810456 0.336889 O\n0.810456 0.810456 0.663111 O\n0.189544 0.189544 0.336889 O\n0.189544 0.189544 0.663111 O\n0.202931 0.202931 0.000000 O\n0.297069 0.702931 0.500000 O\n0.310456 0.689544 0.163111 O\n0.310456 0.689544 0.836889 O\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Fe",
"Co",
"O"
],
"chemical_system": "Co-Fe-O",
"density": 4.922980723319245,
"density_atomic": 0.10007589500822846,
"volume": 179.86349258750073,
"volume_molar": 6.017573721928589,
"formula_full": "Fe4 Co2 O12",
"formula_reduced": "Fe2CoO6",
"formula_anonymous": "AB2C6",
"energy": -128.82513591,
"energy_per_atom": -7.156951995,
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"updated_at": "2021-11-28T01:38:30.045000Z",
"spacegroup": 136
},
{
"id": "mp-753618",
"created_at": "2022-09-04T14:42:48.528059Z",
"structure_string": "Mn9 Fe1 O10\n1.0\n1.588075 6.981892 0.000000\n-1.588075 6.981892 0.000000\n0.000000 2.222459 10.361104\nMn Fe O\n9 1 10\ndirect\n0.500000 0.500000 0.500000 Mn\n0.899992 0.899992 0.299954 Mn\n0.799779 0.799779 0.601076 Mn\n0.399490 0.399490 0.802286 Mn\n0.301404 0.301404 0.098376 Mn\n0.200221 0.200221 0.398924 Mn\n0.600510 0.600510 0.197714 Mn\n0.698596 0.698596 0.901624 Mn\n0.100008 0.100008 0.700046 Mn\n0.000000 0.000000 0.000000 Fe\n0.949956 0.949956 0.650835 O\n0.050044 0.050044 0.349165 O\n0.548402 0.548402 0.853994 O\n0.451598 0.451598 0.146006 O\n0.349889 0.349889 0.449604 O\n0.750867 0.750867 0.249524 O\n0.650111 0.650111 0.550396 O\n0.850408 0.850408 0.950359 O\n0.149592 0.149592 0.049641 O\n0.249133 0.249133 0.750476 O\n",
"nsites": 20,
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"volume": 229.76303760933646,
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"formula_full": "Mn9 Fe1 O10",
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"formula_anonymous": "AB9C10",
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"updated_at": "2021-11-28T01:35:52.371000Z",
"spacegroup": 12
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{
"id": "mp-753619",
"created_at": "2022-09-04T14:42:01.872621Z",
"structure_string": "Ba1 Sr1 O2\n1.0\n3.841857 0.000000 0.000000\n0.000000 3.841857 0.000000\n0.000000 0.000000 5.427798\nBa Sr O\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ba\n0.000000 0.000000 0.000000 Sr\n0.500000 0.500000 0.000000 O\n0.000000 0.000000 0.500000 O\n",
"nsites": 4,
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"elements": [
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"density": 5.325796311770558,
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"volume": 80.11356685868907,
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"formula_full": "Ba1 Sr1 O2",
"formula_reduced": "BaSrO2",
"formula_anonymous": "ABC2",
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"updated_at": "2021-11-28T01:35:37.600000Z",
"spacegroup": 123
},
{
"id": "mp-753620",
"created_at": "2022-09-04T14:39:20.575067Z",
"structure_string": "Mn1 Co3 O8\n1.0\n1.435449 2.462327 0.000000\n-1.435449 2.462327 0.000000\n0.000000 0.025761 19.587361\nMn Co O\n1 3 8\ndirect\n0.000000 0.000000 0.000000 Mn\n0.499986 0.499986 0.250009 Co\n0.000000 0.000000 0.500000 Co\n0.500014 0.500014 0.749991 Co\n0.833132 0.833132 0.202492 O\n0.333538 0.333538 0.050305 O\n0.833134 0.833134 0.702473 O\n0.666838 0.666838 0.452430 O\n0.166866 0.166866 0.297527 O\n0.333162 0.333162 0.547570 O\n0.666462 0.666462 0.949695 O\n0.166868 0.166868 0.797508 O\n",
"nsites": 12,
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"elements": [
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"O"
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"density": 4.314095494639639,
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"volume": 138.46481110485334,
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"formula_full": "Mn1 Co3 O8",
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"spacegroup": 12
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{
"id": "mp-753621",
"created_at": "2022-09-04T14:43:35.945415Z",
"structure_string": "Li10 Sb2 S2\n1.0\n8.348794 2.428763 0.000000\n-8.348794 2.428763 0.000000\n0.000000 0.182576 6.198740\nLi Sb S\n10 2 2\ndirect\n0.821689 0.746448 0.589370 Li\n0.802350 0.184405 0.494797 Li\n0.635765 0.364235 0.250000 Li\n0.815595 0.197650 0.005203 Li\n0.746448 0.821689 0.089370 Li\n0.253552 0.178311 0.910630 Li\n0.184405 0.802350 0.994797 Li\n0.364235 0.635765 0.750000 Li\n0.197650 0.815595 0.505203 Li\n0.178311 0.253552 0.410630 Li\n0.666910 0.333090 0.750000 Sb\n0.333090 0.666910 0.250000 Sb\n0.925040 0.074960 0.750000 S\n0.074960 0.925040 0.250000 S\n",
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"elements": [
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"density": 2.4906761426746447,
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"volume": 251.38670167684901,
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"formula_full": "Li10 Sb2 S2",
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"updated_at": "2021-11-28T01:36:18.955000Z",
"spacegroup": 15
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{
"id": "mp-753622",
"created_at": "2022-09-04T14:45:21.216906Z",
"structure_string": "V4 O4 F4\n1.0\n5.199030 0.000002 0.533014\n0.000002 4.674961 0.000001\n-0.346596 0.000001 5.702899\nV O F\n4 4 4\ndirect\n0.223083 0.481543 0.656056 V\n0.223082 0.018457 0.156055 V\n0.776918 0.981542 0.843945 V\n0.776917 0.518457 0.343945 V\n0.081367 0.219966 0.879380 O\n0.081367 0.280033 0.379379 O\n0.918633 0.719967 0.620621 O\n0.918633 0.780034 0.120620 O\n0.417627 0.768821 0.887561 F\n0.417627 0.731179 0.387561 F\n0.582373 0.268821 0.612439 F\n0.582373 0.231179 0.112439 F\n",
"nsites": 12,
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"elements": [
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"volume": 139.4741118642835,
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"formula_full": "V4 O4 F4",
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"spacegroup": 14
},
{
"id": "mp-753623",
"created_at": "2022-09-04T14:46:25.768267Z",
"structure_string": "Li4 Cu8 S6\n1.0\n4.644496 5.630120 0.000000\n-4.644496 5.630120 0.000000\n0.000000 2.853458 5.324673\nLi Cu S\n4 8 6\ndirect\n0.596640 0.723059 0.332814 Li\n0.723059 0.596640 0.832814 Li\n0.276941 0.403360 0.167186 Li\n0.403360 0.276941 0.667186 Li\n0.412067 0.879746 0.884530 Cu\n0.879746 0.412067 0.384530 Cu\n0.985887 0.251410 0.034285 Cu\n0.251410 0.985887 0.534285 Cu\n0.748590 0.014113 0.465715 Cu\n0.014113 0.748590 0.965715 Cu\n0.120254 0.587933 0.615470 Cu\n0.587933 0.120254 0.115470 Cu\n0.269733 0.088390 0.116895 S\n0.088390 0.269733 0.616895 S\n0.660029 0.339971 0.250000 S\n0.339971 0.660029 0.750000 S\n0.911610 0.730267 0.383105 S\n0.730267 0.911610 0.883105 S\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Li",
"Cu",
"S"
],
"chemical_system": "Cu-Li-S",
"density": 4.3442277593382475,
"density_atomic": 0.06463880558815709,
"volume": 278.47049208622605,
"volume_molar": 9.31660278249844,
"formula_full": "Li4 Cu8 S6",
"formula_reduced": "Li2Cu4S3",
"formula_anonymous": "A2B3C4",
"energy": -76.60101181,
"energy_per_atom": -4.255611767222223,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -73.58301181,
"band_gap": 0.6691000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001643,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:35.504000Z",
"spacegroup": 15
}
]
}