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{
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"results": [
{
"id": "mp-753960",
"created_at": "2022-09-04T14:41:15.439167Z",
"structure_string": "Li4 H4 Se2 O10\n1.0\n5.030411 0.000000 0.000000\n0.000000 5.950282 0.000000\n0.000000 2.184040 8.164744\nLi H Se O\n4 4 2 10\ndirect\n0.990966 0.312394 0.996213 Li\n0.471509 0.863412 0.579172 Li\n0.971509 0.136588 0.420828 Li\n0.490966 0.687606 0.003787 Li\n0.865616 0.312662 0.643872 H\n0.542625 0.512334 0.485326 H\n0.042625 0.487666 0.514674 H\n0.365616 0.687338 0.356128 H\n0.483412 0.121106 0.197625 Se\n0.983412 0.878894 0.802375 Se\n0.887739 0.128035 0.842250 O\n0.381386 0.611346 0.475373 O\n0.867277 0.651803 0.947001 O\n0.814986 0.141007 0.206676 O\n0.363430 0.126122 0.382034 O\n0.863430 0.873878 0.617966 O\n0.314986 0.858993 0.793324 O\n0.367277 0.348197 0.052999 O\n0.881386 0.388654 0.524627 O\n0.387739 0.871965 0.157750 O\n",
"nsites": 20,
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"elements": [
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"chemical_system": "H-Li-O-Se",
"density": 2.376146755518293,
"density_atomic": 0.0818363790195248,
"volume": 244.39008958629918,
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"formula_full": "Li4 H4 Se2 O10",
"formula_reduced": "Li2H2SeO5",
"formula_anonymous": "AB2C2D5",
"energy": -110.86918265,
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"band_gap": 3.6272,
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"updated_at": "2021-11-28T01:35:14.361000Z",
"spacegroup": 4
},
{
"id": "mp-753961",
"created_at": "2022-09-04T14:39:24.603208Z",
"structure_string": "Li8 Mn4 O8 F4\n1.0\n4.517008 2.589671 0.000000\n-4.517008 2.589671 0.000000\n0.000000 1.604162 9.653054\nLi Mn O F\n8 4 8 4\ndirect\n0.836293 0.659503 0.745438 Li\n0.000706 0.493944 0.249938 Li\n0.909048 0.090952 0.500000 Li\n0.340497 0.163707 0.254562 Li\n0.506056 0.999294 0.750062 Li\n0.670527 0.857118 0.255496 Li\n0.251239 0.748761 0.500000 Li\n0.142882 0.329473 0.744504 Li\n0.748872 0.251128 0.000000 Mn\n0.604532 0.395468 0.500000 Mn\n0.412504 0.587496 0.000000 Mn\n0.077199 0.922801 0.000000 Mn\n0.716108 0.584783 0.110117 O\n0.854830 0.368842 0.618972 O\n0.760410 0.919307 0.880137 O\n0.415217 0.283892 0.889883 O\n0.631158 0.145170 0.381028 O\n0.369451 0.851316 0.117616 O\n0.148684 0.630549 0.882384 O\n0.080693 0.239590 0.119863 O\n0.972119 0.810693 0.372178 F\n0.538659 0.676981 0.615574 F\n0.189307 0.027881 0.627822 F\n0.323019 0.461341 0.384426 F\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"Mn",
"O",
"F"
],
"chemical_system": "F-Li-Mn-O",
"density": 3.5240190331391514,
"density_atomic": 0.1062725391442448,
"volume": 225.834445975028,
"volume_molar": 5.6666950921593084,
"formula_full": "Li8 Mn4 O8 F4",
"formula_reduced": "Li2MnO2F",
"formula_anonymous": "ABC2D2",
"energy": -156.89296198,
"energy_per_atom": -6.537206749166667,
"energy_above_hull": null,
"is_stable": null,
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"band_gap": 0.2511000000000001,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:40.156000Z",
"spacegroup": 5
},
{
"id": "mp-753962",
"created_at": "2022-09-04T14:43:07.476616Z",
"structure_string": "Li8 Ni4 P8 O28\n1.0\n-0.008551 -7.030237 0.006531\n6.537298 3.532413 -10.071175\n6.501583 -3.510320 3.342482\nLi Ni P O\n8 4 8 28\ndirect\n0.385130 0.615134 0.844412 Li\n0.885008 0.114940 0.344534 Li\n0.115743 0.385563 0.154609 Li\n0.615651 0.885277 0.654503 Li\n0.884333 0.614627 0.845465 Li\n0.384556 0.114825 0.345295 Li\n0.115106 0.885127 0.655315 Li\n0.614923 0.384908 0.155242 Li\n0.500139 0.499794 0.499994 Ni\n0.500050 0.000132 0.999984 Ni\n0.999848 0.999850 0.000107 Ni\n0.999940 0.500009 0.500293 Ni\n0.145827 0.286177 0.494469 P\n0.645901 0.786088 0.994207 P\n0.965738 0.604515 0.174838 P\n0.465464 0.104546 0.674857 P\n0.034373 0.395532 0.825330 P\n0.534558 0.895387 0.325025 P\n0.854121 0.713859 0.505565 P\n0.353875 0.213803 0.005632 P\n0.031972 0.283054 0.717697 O\n0.532654 0.782856 0.217415 O\n0.967997 0.717019 0.282318 O\n0.467800 0.217016 0.782362 O\n0.085863 0.641019 0.971031 O\n0.586077 0.141059 0.471037 O\n0.109436 0.166890 0.445830 O\n0.609720 0.666794 0.945623 O\n0.914238 0.358958 0.029118 O\n0.413836 0.858941 0.528884 O\n0.890567 0.833165 0.554180 O\n0.389327 0.333048 0.054266 O\n0.280990 0.462550 0.761457 O\n0.780861 0.962495 0.261934 O\n0.105897 0.148433 0.072990 O\n0.606168 0.648809 0.572850 O\n0.033978 0.352652 0.425451 O\n0.533380 0.852118 0.925479 O\n0.082011 0.538494 0.239058 O\n0.581475 0.038413 0.739455 O\n0.917878 0.461633 0.761535 O\n0.418621 0.961587 0.260452 O\n0.966249 0.647562 0.574594 O\n0.466583 0.147965 0.074516 O\n0.719137 0.537355 0.238584 O\n0.219114 0.037492 0.738208 O\n0.894002 0.851395 0.926926 O\n0.393885 0.351137 0.427074 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Li",
"Ni",
"P",
"O"
],
"chemical_system": "Li-Ni-O-P",
"density": 2.6674626773606973,
"density_atomic": 0.07819528899069218,
"volume": 613.8477217689365,
"volume_molar": 7.701411220203859,
"formula_full": "Li8 Ni4 P8 O28",
"formula_reduced": "Li2NiP2O7",
"formula_anonymous": "AB2C2D7",
"energy": -337.73587328,
"energy_per_atom": -7.036164026666667,
"energy_above_hull": null,
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"energy_uncorrected": -308.33587328,
"band_gap": 2.0738,
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"is_magnetic": true,
"total_magnetization": 6.2e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:02.052000Z",
"spacegroup": 74
},
{
"id": "mp-753963",
"created_at": "2022-09-04T14:39:37.921228Z",
"structure_string": "Cr4 O4 F4\n1.0\n-0.000004 4.600519 -0.000003\n-0.533812 -0.000004 5.600672\n5.111051 -0.000005 0.355445\nCr O F\n4 4 4\ndirect\n0.984001 0.148973 0.274524 Cr\n0.484001 0.351027 0.725481 Cr\n0.515989 0.648980 0.274577 Cr\n0.015990 0.851021 0.725415 Cr\n0.776083 0.885421 0.419439 O\n0.723912 0.385421 0.419445 O\n0.276084 0.614579 0.580560 O\n0.223911 0.114580 0.580557 O\n0.241079 0.887502 0.079163 F\n0.258936 0.387485 0.079164 F\n0.741080 0.612497 0.920837 F\n0.758934 0.112515 0.920838 F\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Cr",
"O",
"F"
],
"chemical_system": "Cr-F-O",
"density": 4.358846078939407,
"density_atomic": 0.09052215275570648,
"volume": 132.56423576651545,
"volume_molar": 6.652670729398189,
"formula_full": "Cr4 O4 F4",
"formula_reduced": "CrOF",
"formula_anonymous": "ABC",
"energy": -97.13345421,
"energy_per_atom": -8.0944545175,
"energy_above_hull": null,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:31.985000Z",
"spacegroup": 14
},
{
"id": "mp-753964",
"created_at": "2022-09-04T14:42:16.687767Z",
"structure_string": "Li4 Mn5 Ni1 O12\n1.0\n4.445862 2.561442 0.000000\n-4.445862 2.561442 0.000000\n0.000000 0.096428 10.251625\nLi Mn Ni O\n4 5 1 12\ndirect\n0.333986 0.838689 0.751478 Li\n0.161311 0.666014 0.248522 Li\n0.838689 0.333986 0.751478 Li\n0.666014 0.161311 0.248522 Li\n0.163590 0.836410 0.500000 Mn\n0.337043 0.662957 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.662957 0.337043 0.000000 Mn\n0.836410 0.163590 0.500000 Mn\n0.000000 0.000000 0.000000 Ni\n0.004763 0.642663 0.895554 O\n0.357337 0.995237 0.104446 O\n0.156416 0.519205 0.608396 O\n0.480795 0.843584 0.391604 O\n0.351569 0.351569 0.901875 O\n0.174229 0.174229 0.405917 O\n0.648431 0.648431 0.098125 O\n0.825771 0.825771 0.594083 O\n0.519205 0.156416 0.608396 O\n0.843584 0.480795 0.391604 O\n0.995237 0.357337 0.104446 O\n0.642663 0.004763 0.895554 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Ni",
"O"
],
"chemical_system": "Li-Mn-Ni-O",
"density": 3.9338816030701915,
"density_atomic": 0.0942235513904269,
"volume": 233.48727229395428,
"volume_molar": 6.391332815557458,
"formula_full": "Li4 Mn5 Ni1 O12",
"formula_reduced": "Li4Mn5NiO12",
"formula_anonymous": "AB4C5D12",
"energy": -161.21376647,
"energy_per_atom": -7.327898475909091,
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"updated_at": "2021-11-28T01:35:44.378000Z",
"spacegroup": 12
},
{
"id": "mp-753965",
"created_at": "2022-09-04T14:45:18.779943Z",
"structure_string": "Li6 Mn4 Si4 O16\n1.0\n-0.078838 -5.504642 5.150994\n6.349859 0.049492 5.103199\n0.097439 5.397450 5.035324\nLi Mn Si O\n6 4 4 16\ndirect\n0.781001 0.253828 0.445985 Li\n0.281064 0.253751 0.946164 Li\n0.530986 0.753742 0.199292 Li\n0.031133 0.753615 0.699460 Li\n0.967530 0.747012 0.294393 Li\n0.467421 0.747075 0.794375 Li\n0.571549 0.007625 0.392558 Mn\n0.923292 0.489610 0.098386 Mn\n0.071794 0.007792 0.892080 Mn\n0.423477 0.489645 0.598475 Mn\n0.667684 0.993802 0.831978 Si\n0.167514 0.993561 0.332205 Si\n0.328432 0.508010 0.173764 Si\n0.828503 0.507930 0.673807 Si\n0.857370 0.974232 0.985816 O\n0.357315 0.974095 0.485822 O\n0.246704 0.001559 0.123103 O\n0.747231 0.001853 0.623005 O\n0.953977 0.199958 0.275317 O\n0.454036 0.200093 0.775210 O\n0.932072 0.290662 0.659090 O\n0.432188 0.290467 0.159573 O\n0.132752 0.521310 0.257663 O\n0.633082 0.520909 0.758330 O\n0.505016 0.501234 0.325184 O\n0.005047 0.501175 0.825212 O\n0.743461 0.727888 0.431138 O\n0.243519 0.727879 0.931055 O\n0.650049 0.780097 0.967033 O\n0.150156 0.779729 0.467501 O\n",
"nsites": 30,
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"elements": [
"Li",
"Mn",
"Si",
"O"
],
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"density": 2.9712793794525734,
"density_atomic": 0.08524341949472637,
"volume": 351.9333243295803,
"volume_molar": 7.064640057491549,
"formula_full": "Li6 Mn4 Si4 O16",
"formula_reduced": "Li3Mn2(SiO4)2",
"formula_anonymous": "A2B2C3D8",
"energy": -226.70232217,
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"updated_at": "2021-11-28T01:37:00.866000Z",
"spacegroup": 1
},
{
"id": "mp-753966",
"created_at": "2022-09-04T14:42:17.645528Z",
"structure_string": "Li12 Cr2 S8\n1.0\n8.163227 0.000000 0.000000\n0.000000 8.163227 0.000000\n0.000000 0.000000 5.635603\nLi Cr S\n12 2 8\ndirect\n0.276596 0.276596 0.500000 Li\n0.723404 0.276596 0.500000 Li\n0.000000 0.500000 0.448789 Li\n0.000000 0.500000 0.948789 Li\n0.276596 0.723404 0.500000 Li\n0.723404 0.723404 0.500000 Li\n0.776596 0.776596 0.000000 Li\n0.223404 0.776596 0.000000 Li\n0.500000 0.000000 0.051211 Li\n0.500000 0.000000 0.551211 Li\n0.776596 0.223404 0.000000 Li\n0.223404 0.223404 0.000000 Li\n0.500000 0.500000 0.000000 Cr\n0.000000 0.000000 0.500000 Cr\n0.000000 0.259495 0.700000 S\n0.759495 0.500000 0.200000 S\n0.240505 0.500000 0.200000 S\n0.000000 0.740505 0.700000 S\n0.500000 0.759495 0.800000 S\n0.740505 0.000000 0.300000 S\n0.259495 0.000000 0.300000 S\n0.500000 0.240505 0.800000 S\n",
"nsites": 22,
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"elements": [
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"Cr",
"S"
],
"chemical_system": "Cr-Li-S",
"density": 1.9623495361240384,
"density_atomic": 0.05858123759999528,
"volume": 375.5468628064931,
"volume_molar": 10.27998213544141,
"formula_full": "Li12 Cr2 S8",
"formula_reduced": "Li6CrS4",
"formula_anonymous": "AB4C6",
"energy": -103.88818876,
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"updated_at": "2021-11-28T01:35:44.046000Z",
"spacegroup": 137
},
{
"id": "mp-753967",
"created_at": "2022-09-04T14:45:23.040740Z",
"structure_string": "Li2 Mn3 Ga1 O8\n1.0\n-0.025453 4.177429 4.177866\n4.178026 -0.025496 4.177912\n4.177992 4.177441 -0.025465\nLi Mn Ga O\n2 3 1 8\ndirect\n0.121614 0.121600 0.121625 Li\n0.878387 0.878393 0.878383 Li\n0.500005 0.999996 0.500000 Mn\n0.500008 0.500001 0.999998 Mn\n0.000009 0.500003 0.499999 Mn\n0.499996 0.500004 0.500002 Ga\n0.260681 0.260589 0.260651 O\n0.708002 0.260323 0.260367 O\n0.260322 0.708028 0.260367 O\n0.260362 0.260321 0.708016 O\n0.739683 0.291971 0.739622 O\n0.739644 0.739680 0.291977 O\n0.291983 0.739670 0.739629 O\n0.739304 0.739422 0.739363 O\n",
"nsites": 14,
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"elements": [
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"Mn",
"Ga",
"O"
],
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"density": 4.247130801660232,
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"volume": 147.170110289851,
"volume_molar": 6.330565141644337,
"formula_full": "Li2 Mn3 Ga1 O8",
"formula_reduced": "Li2Mn3GaO8",
"formula_anonymous": "AB2C3D8",
"energy": -103.26213526,
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"updated_at": "2021-11-28T01:37:03.377000Z",
"spacegroup": 166
},
{
"id": "mp-753968",
"created_at": "2022-09-04T14:41:17.935522Z",
"structure_string": "Li8 W4 S16\n1.0\n6.071882 0.000000 0.000000\n0.000000 7.769639 0.000000\n0.000000 0.000000 13.207632\nLi W S\n8 4 16\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.500000 0.000000 Li\n0.504773 0.750000 0.232453 Li\n0.004773 0.250000 0.267547 Li\n0.500000 0.000000 0.500000 Li\n0.500000 0.500000 0.500000 Li\n0.995227 0.750000 0.732453 Li\n0.495227 0.250000 0.767547 Li\n0.385298 0.250000 0.088958 W\n0.885298 0.750000 0.411042 W\n0.114702 0.250000 0.588958 W\n0.614702 0.750000 0.911042 W\n0.743899 0.750000 0.068138 S\n0.747440 0.250000 0.091102 S\n0.255446 0.019201 0.166444 S\n0.255446 0.480799 0.166444 S\n0.755446 0.519201 0.333556 S\n0.755446 0.980799 0.333556 S\n0.247440 0.750000 0.408898 S\n0.243899 0.250000 0.431862 S\n0.756101 0.750000 0.568138 S\n0.752560 0.250000 0.591102 S\n0.244554 0.019201 0.666444 S\n0.244554 0.480799 0.666444 S\n0.744554 0.519201 0.833556 S\n0.744554 0.980799 0.833556 S\n0.252560 0.750000 0.908898 S\n0.256101 0.250000 0.931862 S\n",
"nsites": 28,
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"elements": [
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"W",
"S"
],
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"density": 3.474990209091487,
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"volume": 623.0876214755401,
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"formula_full": "Li8 W4 S16",
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"energy": -164.83500173,
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"total_magnetization": 4.6e-06,
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"updated_at": "2021-11-28T01:35:19.212000Z",
"spacegroup": 62
},
{
"id": "mp-753969",
"created_at": "2022-09-04T14:44:09.479251Z",
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{
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},
{
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]
}