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{
"id": "mp-754558",
"created_at": "2022-09-04T14:43:39.482083Z",
"structure_string": "Fe2 Ni2 P4 O16\n1.0\n5.844713 0.000000 0.000000\n0.000000 4.834962 0.000000\n0.000000 0.033420 9.921772\nFe Ni P O\n2 2 4 16\ndirect\n0.750000 0.033767 0.726952 Fe\n0.250000 0.966233 0.273048 Fe\n0.250000 0.543310 0.773888 Ni\n0.750000 0.456690 0.226112 Ni\n0.750000 0.585193 0.906478 P\n0.250000 0.082398 0.597815 P\n0.750000 0.917602 0.402185 P\n0.250000 0.414807 0.093522 P\n0.250000 0.338288 0.944328 O\n0.750000 0.273946 0.885539 O\n0.952463 0.735818 0.830343 O\n0.547537 0.735818 0.830343 O\n0.043571 0.224360 0.671486 O\n0.456429 0.224360 0.671486 O\n0.250000 0.766838 0.609263 O\n0.750000 0.842672 0.552647 O\n0.250000 0.157328 0.447353 O\n0.750000 0.233162 0.390737 O\n0.956429 0.775640 0.328514 O\n0.543571 0.775640 0.328514 O\n0.452463 0.264182 0.169657 O\n0.047537 0.264182 0.169657 O\n0.250000 0.726054 0.114461 O\n0.750000 0.661712 0.055672 O\n",
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],
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"volume": 280.379010225021,
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"formula_full": "Fe2 Ni2 P4 O16",
"formula_reduced": "FeNi(PO4)2",
"formula_anonymous": "ABC2D8",
"energy": -180.16538071,
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},
{
"id": "mp-754559",
"created_at": "2022-09-04T14:40:03.947060Z",
"structure_string": "Li4 Fe3 O1 F11\n1.0\n5.871475 0.000000 0.000000\n-0.857506 5.901025 0.000000\n-1.073293 -1.231040 5.948545\nLi Fe O F\n4 3 1 11\ndirect\n0.123130 0.334303 0.583192 Li\n0.601995 0.132439 0.309802 Li\n0.859860 0.662996 0.401267 Li\n0.329091 0.602910 0.145855 Li\n0.687065 0.373755 0.866845 Fe\n0.994068 0.003599 0.007191 Fe\n0.409095 0.857146 0.658391 Fe\n0.679045 0.045533 0.873310 O\n0.079900 0.321527 0.953680 F\n0.398779 0.179628 0.593164 F\n0.437183 0.592641 0.816890 F\n0.946230 0.117623 0.306279 F\n0.809514 0.430769 0.605616 F\n0.193483 0.601490 0.421622 F\n0.081449 0.892505 0.708659 F\n0.582283 0.399238 0.157098 F\n0.600114 0.823090 0.428671 F\n0.882513 0.682501 0.045013 F\n0.305205 0.946305 0.117452 F\n",
"nsites": 19,
"nelements": 4,
"elements": [
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"O",
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],
"chemical_system": "F-Fe-Li-O",
"density": 3.386127151731183,
"density_atomic": 0.09218668093447487,
"volume": 206.10352609944772,
"volume_molar": 6.532549712122147,
"formula_full": "Li4 Fe3 O1 F11",
"formula_reduced": "Li4Fe3OF11",
"formula_anonymous": "AB3C4D11",
"energy": -111.26187502,
"energy_per_atom": -5.855888158947368,
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"updated_at": "2021-11-28T01:34:47.602000Z",
"spacegroup": 1
},
{
"id": "mp-754560",
"created_at": "2022-09-04T14:40:59.129426Z",
"structure_string": "Mn6 O2 F10\n1.0\n4.865110 0.000000 0.000000\n-0.052045 5.872382 0.000000\n-0.020029 -0.334680 8.131665\nMn O F\n6 2 10\ndirect\n0.494547 0.512763 0.003441 Mn\n0.507492 0.167347 0.672420 Mn\n0.465134 0.826264 0.327078 Mn\n0.016115 0.675547 0.649585 Mn\n0.014746 0.350163 0.334221 Mn\n0.008254 0.980125 0.013548 Mn\n0.200395 0.636356 0.426801 O\n0.312085 0.783374 0.107555 O\n0.190732 0.969988 0.770537 F\n0.200041 0.283948 0.099454 F\n0.305338 0.469193 0.772393 F\n0.298236 0.136271 0.437324 F\n0.675938 0.862740 0.550838 F\n0.708962 0.527730 0.223068 F\n0.698556 0.210698 0.913480 F\n0.810073 0.368949 0.568734 F\n0.788386 0.034231 0.244694 F\n0.804970 0.704313 0.884831 F\n",
"nsites": 18,
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"elements": [
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],
"chemical_system": "F-Mn-O",
"density": 3.9427174432913143,
"density_atomic": 0.07747936692453156,
"volume": 232.3199157981353,
"volume_molar": 7.772573523820659,
"formula_full": "Mn6 O2 F10",
"formula_reduced": "Mn3OF5",
"formula_anonymous": "AB3C5",
"energy": -133.01730952,
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"updated_at": "2021-11-28T01:35:13.075000Z",
"spacegroup": 1
},
{
"id": "mp-754561",
"created_at": "2022-09-04T14:45:31.021265Z",
"structure_string": "Ta4 Cr2 N2 O10\n1.0\n0.012303 4.761650 -0.003379\n-0.013538 -0.006558 9.249156\n4.762984 0.012309 -0.006989\nTa Cr N O\n4 2 2 10\ndirect\n0.009245 0.339853 0.988794 Ta\n0.000264 0.664624 0.976280 Ta\n0.501053 0.163813 0.491976 Ta\n0.512503 0.821817 0.502364 Ta\n0.498892 0.500290 0.501821 Cr\n0.997662 0.001580 0.003915 Cr\n0.695659 0.669212 0.699821 N\n0.196754 0.498699 0.806031 N\n0.809113 0.498643 0.196946 O\n0.804075 0.835856 0.202063 O\n0.798278 0.166934 0.200868 O\n0.300331 0.326459 0.305094 O\n0.300733 0.672092 0.306896 O\n0.299327 0.006046 0.307306 O\n0.690074 0.002460 0.696456 O\n0.694914 0.327689 0.699279 O\n0.193931 0.168466 0.805971 O\n0.197191 0.835464 0.808119 O\n",
"nsites": 18,
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"elements": [
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"Cr",
"N",
"O"
],
"chemical_system": "Cr-N-O-Ta",
"density": 8.041162918382138,
"density_atomic": 0.08580999110681702,
"volume": 209.76578330597243,
"volume_molar": 7.017994853890134,
"formula_full": "Ta4 Cr2 N2 O10",
"formula_reduced": "Ta2CrNO5",
"formula_anonymous": "ABC2D5",
"energy": -181.16804179,
"energy_per_atom": -10.064891210555555,
"energy_above_hull": null,
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"band_gap": 1.3552999999999995,
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"total_magnetization": 4.05e-05,
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"updated_at": "2021-11-28T01:36:56.969000Z",
"spacegroup": 1
},
{
"id": "mp-754562",
"created_at": "2022-09-04T14:40:29.534344Z",
"structure_string": "Li4 Mn3 Fe1 B4 O12\n1.0\n-5.178703 0.000000 0.000000\n2.373803 5.569608 0.000000\n-0.088941 -2.305159 -8.864527\nLi Mn Fe B O\n4 3 1 4 12\ndirect\n0.252601 0.672540 0.184363 Li\n0.749511 0.669193 0.683288 Li\n0.249472 0.329709 0.316320 Li\n0.746747 0.327287 0.814042 Li\n0.788567 0.768070 0.375290 Mn\n0.287952 0.766324 0.872390 Mn\n0.713332 0.234234 0.126652 Mn\n0.207338 0.234171 0.628673 Fe\n0.771364 0.737008 0.036533 B\n0.271932 0.739604 0.536909 B\n0.728271 0.262899 0.465406 B\n0.229963 0.260508 0.961833 B\n0.557669 0.825472 0.064949 O\n0.059825 0.829721 0.566680 O\n0.360047 0.703704 0.393294 O\n0.881996 0.676147 0.151824 O\n0.381911 0.675172 0.650602 O\n0.140378 0.298257 0.104536 O\n0.860600 0.701523 0.893319 O\n0.619997 0.323462 0.348970 O\n0.118325 0.318770 0.844889 O\n0.631259 0.294140 0.606252 O\n0.946802 0.178738 0.438791 O\n0.444142 0.173348 0.934194 O\n",
"nsites": 24,
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"elements": [
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],
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"density": 3.141145176204266,
"density_atomic": 0.09386637363825076,
"volume": 255.6826163594323,
"volume_molar": 6.415652940006585,
"formula_full": "Li4 Mn3 Fe1 B4 O12",
"formula_reduced": "Li4Mn3Fe(BO3)4",
"formula_anonymous": "AB3C4D4E12",
"energy": -188.76369648,
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"updated_at": "2021-11-28T01:34:46.711000Z",
"spacegroup": 1
},
{
"id": "mp-754563",
"created_at": "2022-09-04T14:47:26.339163Z",
"structure_string": "Li4 Ti2 Mn3 Cu3 O16\n1.0\n5.824568 0.000000 0.000000\n-2.876946 5.093017 0.000000\n-0.070859 -0.152234 9.493548\nLi Ti Mn Cu O\n4 2 3 3 16\ndirect\n0.672973 0.338843 0.103164 Li\n0.000066 0.998982 0.003108 Li\n0.000203 0.000565 0.506905 Li\n0.333450 0.670467 0.605683 Li\n0.659568 0.319114 0.509138 Ti\n0.333549 0.659187 0.999648 Ti\n0.827360 0.655611 0.783954 Mn\n0.660273 0.829783 0.285125 Mn\n0.167677 0.828467 0.285103 Mn\n0.828551 0.167682 0.785436 Cu\n0.338817 0.168246 0.786044 Cu\n0.174207 0.339833 0.284784 Cu\n0.811554 0.146719 0.409742 O\n0.517240 0.042331 0.649810 O\n0.671431 0.340332 0.891450 O\n0.993860 0.989457 0.694927 O\n0.993942 0.993514 0.192997 O\n0.327438 0.156869 0.405610 O\n0.962728 0.495048 0.656200 O\n0.528607 0.494776 0.657628 O\n0.168976 0.334857 0.914889 O\n0.836641 0.670575 0.395805 O\n0.506678 0.544934 0.155225 O\n0.044914 0.532450 0.160687 O\n0.339994 0.674919 0.390589 O\n0.663761 0.819292 0.903213 O\n0.481199 0.969364 0.170069 O\n0.154640 0.817782 0.905230 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
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"Mn",
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"O"
],
"chemical_system": "Cu-Li-Mn-O-Ti",
"density": 4.333451121649629,
"density_atomic": 0.09942386344560884,
"volume": 281.62253034270566,
"volume_molar": 6.057037567539803,
"formula_full": "Li4 Ti2 Mn3 Cu3 O16",
"formula_reduced": "Li4Ti2Mn3Cu3O16",
"formula_anonymous": "A2B3C3D4E16",
"energy": -199.77414971,
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"updated_at": "2021-11-28T01:38:12.867000Z",
"spacegroup": 1
},
{
"id": "mp-754564",
"created_at": "2022-09-04T14:46:17.204991Z",
"structure_string": "Li8 Co4 O4 F12\n1.0\n5.894588 -0.000084 0.000042\n-0.000084 5.894583 0.000063\n0.000020 -0.000055 8.588971\nLi Co O F\n8 4 4 12\ndirect\n0.241696 0.257114 0.375063 Li\n0.257111 0.758309 0.125056 Li\n0.742889 0.241690 0.625056 Li\n0.758300 0.742894 0.875064 Li\n0.258910 0.499552 0.750520 Li\n0.500446 0.258909 0.000524 Li\n0.499556 0.741090 0.500527 Li\n0.741089 0.500451 0.250521 Li\n0.240373 0.983231 0.761296 Co\n0.759622 0.016771 0.261295 Co\n0.016768 0.240380 0.011296 Co\n0.983234 0.759616 0.511297 Co\n0.028006 0.772727 0.732190 O\n0.227264 0.028012 0.982188 O\n0.772738 0.971982 0.482187 O\n0.971990 0.227273 0.232187 O\n0.010508 0.258131 0.760241 F\n0.258135 0.989484 0.510241 F\n0.741855 0.010519 0.010241 F\n0.989490 0.741868 0.260237 F\n0.248171 0.491587 0.995589 F\n0.491583 0.751842 0.745592 F\n0.508419 0.248167 0.245594 F\n0.751839 0.508408 0.495590 F\n0.233052 0.530116 0.500106 F\n0.469873 0.233051 0.750101 F\n0.530129 0.766948 0.250107 F\n0.766957 0.469882 0.000099 F\n",
"nsites": 28,
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"elements": [
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"O",
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],
"chemical_system": "Co-F-Li-O",
"density": 3.2452498426858254,
"density_atomic": 0.09382322395995422,
"volume": 298.4335734609909,
"volume_molar": 6.418603524613885,
"formula_full": "Li8 Co4 O4 F12",
"formula_reduced": "Li2CoOF3",
"formula_anonymous": "ABC2D3",
"energy": -156.31122922999998,
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"updated_at": "2021-11-28T01:37:32.547000Z",
"spacegroup": 76
},
{
"id": "mp-754565",
"created_at": "2022-09-04T14:48:24.020728Z",
"structure_string": "Li1 Fe6 O7 F5\n1.0\n5.851595 0.000000 0.000000\n-0.921113 5.968032 0.000000\n-1.056528 -1.258662 5.873168\nLi Fe O F\n1 6 7 5\ndirect\n0.992742 0.982707 0.995543 Li\n0.298201 0.611916 0.135059 Fe\n0.850467 0.651254 0.372159 Fe\n0.602307 0.154578 0.349579 Fe\n0.400560 0.856131 0.654584 Fe\n0.147222 0.345492 0.609927 Fe\n0.674782 0.412704 0.872878 Fe\n0.928385 0.657805 0.069050 O\n0.571570 0.403119 0.176437 O\n0.592647 0.829927 0.410571 O\n0.188430 0.575399 0.416104 O\n0.820661 0.418667 0.594265 O\n0.404267 0.177466 0.590085 O\n0.413287 0.607187 0.833342 O\n0.319114 0.959494 0.114976 F\n0.941712 0.117543 0.316038 F\n0.055037 0.884867 0.671906 F\n0.682932 0.056268 0.888047 F\n0.115680 0.297480 0.929453 F\n",
"nsites": 19,
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"elements": [
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"O",
"F"
],
"chemical_system": "F-Fe-Li-O",
"density": 4.444702303316667,
"density_atomic": 0.09263514247838814,
"volume": 205.10574595848132,
"volume_molar": 6.500924593930398,
"formula_full": "Li1 Fe6 O7 F5",
"formula_reduced": "LiFe6O7F5",
"formula_anonymous": "AB5C6D7",
"energy": -135.83150702999998,
"energy_per_atom": -7.149026685789472,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:39:33.231000Z",
"spacegroup": 1
},
{
"id": "mp-754567",
"created_at": "2022-09-04T14:40:23.428723Z",
"structure_string": "Na1 Cd1 O2\n1.0\n5.600390 -1.678868 0.000000\n5.600390 1.678868 0.000000\n5.097104 0.000000 2.863999\nNa Cd O\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Na\n0.500000 0.500000 0.500000 Cd\n0.241818 0.241818 0.241818 O\n0.758182 0.758182 0.758182 O\n",
"nsites": 4,
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"elements": [
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],
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"density": 5.161379032623823,
"density_atomic": 0.07427151980044751,
"volume": 53.856444714571445,
"volume_molar": 8.108277272607681,
"formula_full": "Na1 Cd1 O2",
"formula_reduced": "NaCdO2",
"formula_anonymous": "ABC2",
"energy": -17.370323029999998,
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"updated_at": "2021-11-28T01:34:53.424000Z",
"spacegroup": 166
},
{
"id": "mp-754568",
"created_at": "2022-09-04T14:41:31.334939Z",
"structure_string": "Na5 Li1 Mn2 P2 C2 O14\n1.0\n8.987375 -0.000582 0.129369\n-0.000449 6.855514 0.000294\n0.059522 0.000219 5.194387\nNa Li Mn P C O\n5 1 2 2 2 14\ndirect\n0.253739 0.003978 0.253372 Na\n0.253737 0.495986 0.253396 Na\n0.741457 0.502450 0.740725 Na\n0.741449 0.997554 0.740779 Na\n0.913264 0.749999 0.233756 Na\n0.107167 0.249989 0.765962 Li\n0.356554 0.749735 0.776751 Mn\n0.633034 0.250316 0.219065 Mn\n0.406386 0.249961 0.711276 P\n0.585502 0.750061 0.282575 P\n0.059157 0.749962 0.728744 C\n0.951267 0.250012 0.281198 C\n0.082244 0.249972 0.381558 O\n0.116368 0.749924 0.956393 O\n0.148838 0.749949 0.527011 O\n0.311507 0.069745 0.796128 O\n0.311543 0.430170 0.796075 O\n0.426041 0.250061 0.411606 O\n0.427870 0.749930 0.167933 O\n0.564126 0.250078 0.827915 O\n0.567482 0.749949 0.583361 O\n0.677590 0.567420 0.196919 O\n0.677603 0.932729 0.196875 O\n0.833971 0.250052 0.436261 O\n0.935714 0.250023 0.032957 O\n0.916390 0.749994 0.701412 O\n",
"nsites": 26,
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"elements": [
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"formula_reduced": "Na5LiMn2P2(CO7)2",
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},
{
"id": "mp-754569",
"created_at": "2022-09-04T14:48:29.536257Z",
"structure_string": "Li2 Fe2 F8\n1.0\n0.000000 5.234271 0.000000\n-5.576819 2.617136 -0.569975\n-1.047650 0.000000 5.515530\nLi Fe F\n2 2 8\ndirect\n0.783415 0.000000 0.750000 Li\n0.216585 0.000000 0.250000 Li\n0.000000 0.500000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.302827 0.843220 0.976051 F\n0.853953 0.843220 0.476051 F\n0.330570 0.477771 0.690911 F\n0.808341 0.522229 0.809089 F\n0.191659 0.477771 0.190911 F\n0.669430 0.522229 0.309089 F\n0.146047 0.156780 0.523949 F\n0.697173 0.156780 0.023949 F\n",
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"elements": [
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"formula_full": "Li2 Fe2 F8",
"formula_reduced": "LiFeF4",
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},
{
"id": "mp-754570",
"created_at": "2022-09-04T14:41:45.212911Z",
"structure_string": "Li4 Ti3 V3 Sn2 O16\n1.0\n3.005595 5.207744 0.000000\n-3.005595 5.207744 0.000000\n0.000000 0.134723 9.857284\nLi Ti V Sn O\n4 3 3 2 16\ndirect\n0.665696 0.665696 0.104429 Li\n0.998032 0.998032 0.006805 Li\n0.002596 0.002596 0.508660 Li\n0.332483 0.332483 0.602450 Li\n0.341644 0.833424 0.784866 Ti\n0.833424 0.341644 0.784866 Ti\n0.170228 0.170228 0.282474 Ti\n0.824351 0.824351 0.788095 V\n0.170663 0.659444 0.286881 V\n0.659444 0.170663 0.286881 V\n0.669251 0.669251 0.506289 Sn\n0.338243 0.338243 0.009745 Sn\n0.326609 0.844431 0.398954 O\n0.518460 0.518460 0.666301 O\n0.651665 0.651665 0.897396 O\n0.005385 0.005385 0.695285 O\n0.003951 0.003951 0.191993 O\n0.844431 0.326609 0.398954 O\n0.504832 0.963903 0.656720 O\n0.963903 0.504832 0.656720 O\n0.165527 0.165527 0.896107 O\n0.842838 0.842838 0.402844 O\n0.034721 0.473416 0.160341 O\n0.473416 0.034721 0.160341 O\n0.326509 0.326509 0.393891 O\n0.169211 0.678740 0.900726 O\n0.482713 0.482713 0.162550 O\n0.678740 0.169211 0.900726 O\n",
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"formula_full": "Li4 Ti3 V3 Sn2 O16",
"formula_reduced": "Li4Ti3V3(SnO8)2",
"formula_anonymous": "A2B3C3D4E16",
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"updated_at": "2021-11-28T01:35:29.779000Z",
"spacegroup": 8
}
]
}