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{
"id": "mp-754170",
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"structure_string": "Li2 Co2 P4 O14\n1.0\n5.042700 0.000000 0.000000\n0.492748 6.089679 0.000000\n0.494830 2.762397 8.188459\nLi Co P O\n2 2 4 14\ndirect\n0.787437 0.190986 0.473788 Li\n0.212563 0.809014 0.526212 Li\n0.761770 0.553995 0.739901 Co\n0.238230 0.446005 0.260099 Co\n0.703202 0.740177 0.342161 P\n0.783121 0.207138 0.132477 P\n0.216879 0.792862 0.867523 P\n0.296798 0.259823 0.657839 P\n0.945746 0.791052 0.799531 O\n0.898694 0.536253 0.335466 O\n0.775339 0.832426 0.479298 O\n0.750839 0.319545 0.952081 O\n0.738005 0.936348 0.166812 O\n0.586093 0.324600 0.643285 O\n0.566953 0.287642 0.241016 O\n0.433047 0.712358 0.758984 O\n0.413907 0.675400 0.356715 O\n0.261995 0.063652 0.833188 O\n0.249161 0.680455 0.047919 O\n0.224661 0.167574 0.520702 O\n0.101306 0.463747 0.664534 O\n0.054254 0.208948 0.200469 O\n",
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{
"id": "mp-1222030",
"created_at": "2022-09-04T14:39:06.828826Z",
"structure_string": "Mn4 Fe8 P8 O44\n1.0\n7.920902 0.000000 0.000000\n0.000000 9.546198 0.000000\n0.000000 0.000000 9.673987\nMn Fe P O\n4 8 8 44\ndirect\n0.359977 0.383333 0.792417 Mn\n0.859977 0.616667 0.207583 Mn\n0.859977 0.116667 0.292417 Mn\n0.359977 0.883333 0.707583 Mn\n0.998810 0.502081 0.751235 Fe\n0.498810 0.997919 0.251235 Fe\n0.498810 0.497919 0.248765 Fe\n0.998810 0.002081 0.748765 Fe\n0.137492 0.879884 0.208131 Fe\n0.637492 0.120116 0.791869 Fe\n0.637492 0.620116 0.708131 Fe\n0.137492 0.379884 0.291869 Fe\n0.715439 0.392416 0.961752 P\n0.784713 0.892806 0.043079 P\n0.215439 0.607584 0.038248 P\n0.284713 0.107194 0.956921 P\n0.284713 0.607194 0.543079 P\n0.215439 0.107584 0.461752 P\n0.784713 0.392806 0.456921 P\n0.715439 0.892416 0.538248 P\n0.582569 0.470755 0.866578 O\n0.912778 0.975097 0.140279 O\n0.082569 0.529245 0.133422 O\n0.412778 0.024903 0.859721 O\n0.412778 0.524903 0.640279 O\n0.082569 0.029245 0.366578 O\n0.912778 0.475097 0.359721 O\n0.582569 0.970755 0.633422 O\n0.674777 0.234285 0.962055 O\n0.831398 0.734462 0.049967 O\n0.174777 0.765715 0.037945 O\n0.331398 0.265538 0.950033 O\n0.331398 0.765538 0.549967 O\n0.174777 0.265715 0.462055 O\n0.831398 0.234462 0.450033 O\n0.674777 0.734285 0.537945 O\n0.857299 0.149492 0.720606 O\n0.650363 0.654553 0.275205 O\n0.357299 0.850508 0.279394 O\n0.150363 0.345447 0.724795 O\n0.150363 0.845447 0.775205 O\n0.357299 0.350508 0.220606 O\n0.650363 0.154553 0.224795 O\n0.857299 0.649492 0.779394 O\n0.489319 0.255891 0.704922 O\n0.989319 0.744109 0.295078 O\n0.489319 0.755891 0.795078 O\n0.989319 0.244109 0.204922 O\n0.709405 0.453614 0.111307 O\n0.796828 0.943176 0.891628 O\n0.209405 0.546386 0.888693 O\n0.296828 0.056824 0.108372 O\n0.296828 0.556824 0.391628 O\n0.209405 0.046386 0.611307 O\n0.796828 0.443176 0.608372 O\n0.709405 0.953614 0.388693 O\n0.895503 0.411942 0.904468 O\n0.603330 0.913622 0.094439 O\n0.395503 0.588058 0.095532 O\n0.103330 0.086378 0.905561 O\n0.103330 0.586378 0.594439 O\n0.395503 0.088058 0.404468 O\n0.603330 0.413622 0.405561 O\n0.895503 0.911942 0.595532 O\n",
"nsites": 64,
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"elements": [
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"Fe",
"P",
"O"
],
"chemical_system": "Fe-Mn-O-P",
"density": 3.6735933486325965,
"density_atomic": 0.08749221198172694,
"volume": 731.4936786987009,
"volume_molar": 6.883059215896548,
"formula_full": "Mn4 Fe8 P8 O44",
"formula_reduced": "MnFe2P2O11",
"formula_anonymous": "AB2C2D11",
"energy": -487.24668271,
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"energy_uncorrected": -432.29868271,
"band_gap": 0.0030000000000001,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:34:37.844000Z",
"spacegroup": 33
},
{
"id": "mp-850199",
"created_at": "2022-09-04T14:44:02.462977Z",
"structure_string": "Mn8 O8 F8\n1.0\n5.743120 0.000000 0.000000\n0.000000 5.127948 0.000000\n0.000000 4.939973 9.314170\nMn O F\n8 8 8\ndirect\n0.150871 0.748345 0.991108 Mn\n0.849129 0.251655 0.008892 Mn\n0.405336 0.000000 0.250000 Mn\n0.698657 0.500000 0.250000 Mn\n0.849129 0.748345 0.491108 Mn\n0.150871 0.251655 0.508892 Mn\n0.301343 0.500000 0.750000 Mn\n0.594664 0.000000 0.750000 Mn\n0.910490 0.472575 0.113307 O\n0.646849 0.927694 0.143630 O\n0.646849 0.072306 0.356370 O\n0.910490 0.527425 0.386693 O\n0.089510 0.472575 0.613307 O\n0.353151 0.927694 0.643630 O\n0.353151 0.072306 0.856370 O\n0.089510 0.527425 0.886693 O\n0.157116 0.951951 0.120709 F\n0.418586 0.466630 0.128755 F\n0.418586 0.533370 0.371245 F\n0.157116 0.048049 0.379291 F\n0.842884 0.951951 0.620709 F\n0.581414 0.466630 0.628755 F\n0.581414 0.533370 0.871245 F\n0.842884 0.048049 0.879291 F\n",
"nsites": 24,
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"elements": [
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"O",
"F"
],
"chemical_system": "F-Mn-O",
"density": 4.355482325622377,
"density_atomic": 0.08749345731412496,
"volume": 274.3062251367387,
"volume_molar": 6.882961246323711,
"formula_full": "Mn8 O8 F8",
"formula_reduced": "MnOF",
"formula_anonymous": "ABC",
"energy": -180.40053022,
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"updated_at": "2021-11-28T01:36:29.476000Z",
"spacegroup": 13
},
{
"id": "mp-780611",
"created_at": "2022-09-04T14:43:12.685917Z",
"structure_string": "Li3 V6 Cr3 O18\n1.0\n4.446151 6.578579 0.000000\n-4.446151 6.578579 0.000000\n0.000000 1.563558 5.861364\nLi V Cr O\n3 6 3 18\ndirect\n0.330115 0.330115 0.342657 Li\n0.000000 0.000000 0.000000 Li\n0.669885 0.669885 0.657343 Li\n0.005139 0.665075 0.832453 V\n0.334925 0.994861 0.167547 V\n0.340155 0.340155 0.833837 V\n0.665075 0.005139 0.832453 V\n0.659845 0.659845 0.166163 V\n0.994861 0.334925 0.167547 V\n0.328154 0.671846 0.500000 Cr\n0.671846 0.328154 0.500000 Cr\n0.000000 0.000000 0.500000 Cr\n0.176659 0.852217 0.267021 O\n0.179414 0.179414 0.946637 O\n0.510652 0.842477 0.941912 O\n0.147783 0.823341 0.732979 O\n0.162806 0.162806 0.374174 O\n0.492832 0.824006 0.385065 O\n0.157523 0.489348 0.058088 O\n0.489348 0.157523 0.058088 O\n0.820586 0.820586 0.053363 O\n0.175994 0.507168 0.614935 O\n0.507168 0.175994 0.614935 O\n0.837194 0.837194 0.625826 O\n0.512930 0.512930 0.271661 O\n0.852217 0.176659 0.267021 O\n0.842477 0.510652 0.941912 O\n0.487070 0.487070 0.728339 O\n0.823341 0.147783 0.732979 O\n0.824006 0.492832 0.385065 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
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"V",
"Cr",
"O"
],
"chemical_system": "Cr-Li-O-V",
"density": 3.7311979007348297,
"density_atomic": 0.08749359550265165,
"volume": 342.8822398673832,
"volume_molar": 6.882950375284885,
"formula_full": "Li3 V6 Cr3 O18",
"formula_reduced": "LiV2CrO6",
"formula_anonymous": "ABC2D6",
"energy": -249.04515273,
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"updated_at": "2021-11-28T01:36:02.995000Z",
"spacegroup": 12
},
{
"id": "mp-1408395",
"created_at": "2022-09-04T14:47:10.842048Z",
"structure_string": "Ca2 Co3 O8\n1.0\n2.908259 5.493248 0.000000\n-2.908259 5.493248 0.000000\n0.000000 1.672315 4.650202\nCa Co O\n2 3 8\ndirect\n0.723709 0.723709 0.330843 Ca\n0.276291 0.276291 0.669157 Ca\n0.000000 0.000000 0.500000 Co\n0.744044 0.255956 0.000000 Co\n0.255956 0.744044 0.000000 Co\n0.396988 0.396988 0.962695 O\n0.603012 0.603012 0.037305 O\n0.903544 0.903544 0.903958 O\n0.096456 0.096456 0.096042 O\n0.317395 0.878522 0.612198 O\n0.878522 0.317395 0.612198 O\n0.121478 0.682605 0.387802 O\n0.682605 0.121478 0.387802 O\n",
"nsites": 13,
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"elements": [
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],
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"density": 4.302196134921445,
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"volume": 148.58128201598348,
"volume_molar": 6.882903035396224,
"formula_full": "Ca2 Co3 O8",
"formula_reduced": "Ca2Co3O8",
"formula_anonymous": "A2B3C8",
"energy": -89.00527496,
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"spacegroup": 12
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{
"id": "mp-1182189",
"created_at": "2022-09-04T14:45:30.934276Z",
"structure_string": "Co2 P6 H32 N8 O22\n1.0\n11.165693 0.000000 0.000000\n0.000000 8.503388 0.000000\n0.000000 1.573607 8.426340\nCo P H N O\n2 6 32 8 22\ndirect\n0.008743 0.796150 0.627429 Co\n0.508743 0.203850 0.372571 Co\n0.995200 0.340058 0.222542 P\n0.495200 0.659942 0.777458 P\n0.951915 0.168504 0.548154 P\n0.451915 0.831496 0.451846 P\n0.160774 0.070930 0.759020 P\n0.660774 0.929070 0.240980 P\n0.034867 0.821364 0.110654 H\n0.534867 0.178636 0.889346 H\n0.914253 0.603507 0.862487 H\n0.414253 0.396493 0.137513 H\n0.796692 0.848985 0.893140 H\n0.296692 0.151015 0.106860 H\n0.038676 0.457132 0.420008 H\n0.538676 0.542868 0.579992 H\n0.158645 0.601711 0.780159 H\n0.658645 0.398289 0.219841 H\n0.044963 0.467599 0.752370 H\n0.544963 0.532401 0.247630 H\n0.860729 0.557554 0.552463 H\n0.360729 0.442446 0.447537 H\n0.838008 0.735707 0.435960 H\n0.338008 0.264293 0.564040 H\n0.777967 0.694064 0.613400 H\n0.277967 0.305936 0.386600 H\n0.991358 0.827191 0.176332 H\n0.491358 0.172809 0.823668 H\n0.134078 0.720448 0.390364 H\n0.634078 0.279552 0.609636 H\n0.139783 0.911399 0.402814 H\n0.639783 0.088601 0.597186 H\n0.268643 0.771090 0.071763 H\n0.768643 0.228910 0.928237 H\n0.195630 0.613566 0.120148 H\n0.695630 0.386434 0.879852 H\n0.829112 0.382082 0.081870 H\n0.329112 0.617918 0.918130 H\n0.088584 0.164125 0.970215 H\n0.588584 0.835875 0.029785 H\n0.993966 0.665025 0.843515 N\n0.493966 0.334975 0.156485 N\n0.069143 0.579508 0.769625 N\n0.569143 0.420492 0.230375 N\n0.854227 0.678540 0.552045 N\n0.354227 0.321460 0.447955 N\n0.092505 0.807711 0.437689 N\n0.592505 0.192289 0.562311 N\n0.066504 0.313906 0.083150 O\n0.566504 0.686094 0.916850 O\n0.866482 0.410758 0.181883 O\n0.366482 0.589242 0.818117 O\n0.063393 0.466580 0.308758 O\n0.563393 0.533420 0.691242 O\n0.982331 0.183376 0.355649 O\n0.482331 0.816624 0.644351 O\n0.907310 0.999405 0.602276 O\n0.407310 0.000595 0.397724 O\n0.879199 0.310126 0.570112 O\n0.379199 0.689874 0.429888 O\n0.084839 0.189646 0.614473 O\n0.584839 0.810354 0.385527 O\n0.081373 0.072882 0.912831 O\n0.581373 0.927118 0.087169 O\n0.280070 0.147651 0.761432 O\n0.780070 0.852349 0.238568 O\n0.150922 0.902685 0.723891 O\n0.650922 0.097315 0.276109 O\n0.271819 0.655949 0.074550 O\n0.771819 0.344051 0.925450 O\n",
"nsites": 70,
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"elements": [
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"P",
"H",
"N",
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],
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"density": 1.6604442383701596,
"density_atomic": 0.08749462670107085,
"volume": 800.0491303215455,
"volume_molar": 6.882869253874187,
"formula_full": "Co2 P6 H32 N8 O22",
"formula_reduced": "CoP3H16N4O11",
"formula_anonymous": "AB3C4D11E16",
"energy": -406.99816308,
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"updated_at": "2021-11-28T01:37:05.411000Z",
"spacegroup": 4
},
{
"id": "mp-1222018",
"created_at": "2022-09-04T14:48:23.068106Z",
"structure_string": "Mn2 Cr3 Fe1 O8\n1.0\n4.304675 -0.008529 -4.304694\n0.008543 -4.304707 4.304710\n-4.304675 -4.304691 -0.008534\nMn Cr Fe O\n2 3 1 8\ndirect\n0.750446 0.249553 0.249556 Mn\n0.999555 0.000445 0.000447 Mn\n0.375000 0.125003 0.625001 Cr\n0.874999 0.625007 0.624998 Cr\n0.375000 0.625002 0.125000 Cr\n0.375001 0.624997 0.625001 Fe\n0.138910 0.861087 0.861091 O\n0.611088 0.388909 0.388910 O\n0.137430 0.415235 0.862569 O\n0.584763 0.862566 0.862568 O\n0.137434 0.862566 0.415239 O\n0.612570 0.834764 0.387429 O\n0.165238 0.387431 0.387432 O\n0.612567 0.387433 0.834760 O\n",
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"density": 4.666920621074745,
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"volume": 160.00958678237947,
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"formula_full": "Mn2 Cr3 Fe1 O8",
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{
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