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{
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"results": [
{
"id": "mp-1235162",
"created_at": "2022-09-04T14:42:04.263469Z",
"structure_string": "Ba2 Li1 Mn2 O6\n1.0\n6.183422 0.305628 0.820476\n-2.825878 4.885992 -0.006415\n0.704858 0.399578 5.195291\nBa Li Mn O\n2 1 2 6\ndirect\n0.613468 0.306703 0.192253 Ba\n0.386621 0.693368 0.807809 Ba\n0.000048 0.499997 0.500023 Li\n0.999863 0.999918 0.500012 Mn\n0.999771 0.999968 0.000123 Mn\n0.846361 0.687251 0.767310 O\n0.153985 0.839712 0.233939 O\n0.726979 0.862980 0.324828 O\n0.273110 0.137077 0.675071 O\n0.153712 0.312751 0.232632 O\n0.846081 0.160273 0.765999 O\n",
"nsites": 11,
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],
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"formula_full": "Ba2 Li1 Mn2 O6",
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"spacegroup": 12
},
{
"id": "mp-1193540",
"created_at": "2022-09-04T14:42:04.100370Z",
"structure_string": "V4 Cu2 H6 O14\n1.0\n5.233583 0.000000 0.000000\n-1.134255 5.262893 0.000000\n-1.933278 -2.173539 10.045284\nV Cu H O\n4 2 6 14\ndirect\n0.182247 0.074714 0.669680 V\n0.817753 0.925286 0.330320 V\n0.639282 0.666304 0.717724 V\n0.360718 0.333696 0.282276 V\n0.500000 0.500000 0.000000 Cu\n0.000000 0.500000 0.500000 Cu\n0.713881 0.154975 0.586964 H\n0.286119 0.845025 0.413036 H\n0.901491 0.282739 0.057089 H\n0.098509 0.717261 0.942911 H\n0.682757 0.104032 0.932927 H\n0.317243 0.895968 0.067073 H\n0.722398 0.648617 0.882698 O\n0.277602 0.351383 0.117302 O\n0.498447 0.929477 0.704545 O\n0.501553 0.070523 0.295455 O\n0.420487 0.377451 0.624737 O\n0.579513 0.622549 0.375263 O\n0.939229 0.714927 0.655431 O\n0.060771 0.285073 0.344569 O\n0.158604 0.215373 0.817912 O\n0.841396 0.784627 0.182088 O\n0.870577 0.161410 0.547076 O\n0.129423 0.838590 0.452924 O\n0.705752 0.226091 0.017345 O\n0.294248 0.773909 0.982654 O\n",
"nsites": 26,
"nelements": 4,
"elements": [
"V",
"Cu",
"H",
"O"
],
"chemical_system": "Cu-H-O-V",
"density": 3.3662512236783875,
"density_atomic": 0.09396962025477179,
"volume": 276.6851662218962,
"volume_molar": 6.40860391227791,
"formula_full": "V4 Cu2 H6 O14",
"formula_reduced": "V2CuH3O7",
"formula_anonymous": "AB2C3D7",
"energy": -179.84074968000002,
"energy_per_atom": -6.916951910769232,
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"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 2.0032025,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:32.227000Z",
"spacegroup": 2
},
{
"id": "mp-864759",
"created_at": "2022-09-04T14:42:04.101344Z",
"structure_string": "Li1 Yb2 Ir1\n1.0\n0.000000 3.474640 3.474640\n3.474640 0.000000 3.474640\n3.474640 3.474640 0.000000\nLi Yb Ir\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Li\n0.250000 0.250000 0.250000 Yb\n0.750000 0.750000 0.750000 Yb\n0.500000 0.500000 0.500000 Ir\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Li",
"Yb",
"Ir"
],
"chemical_system": "Ir-Li-Yb",
"density": 10.791349867470785,
"density_atomic": 0.04767608120840774,
"volume": 83.89951310206668,
"volume_molar": 12.631366939902744,
"formula_full": "Li1 Yb2 Ir1",
"formula_reduced": "LiYb2Ir",
"formula_anonymous": "ABC2",
"energy": -15.27297603,
"energy_per_atom": -3.8182440075,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -15.27297603,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000758,
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"updated_at": "2021-11-28T01:35:39.435000Z",
"spacegroup": 225
},
{
"id": "mp-753027",
"created_at": "2022-09-04T14:42:04.104035Z",
"structure_string": "Na8 Ni6 O14\n1.0\n5.764605 -3.981992 0.000000\n5.764605 3.981992 0.000000\n3.013980 0.000000 6.324781\nNa Ni O\n8 6 14\ndirect\n0.575831 0.156433 0.283348 Na\n0.156433 0.283348 0.575831 Na\n0.716652 0.424169 0.843567 Na\n0.500000 0.500000 0.500000 Na\n0.283348 0.575831 0.156433 Na\n0.843567 0.716652 0.424169 Na\n0.424169 0.843567 0.716652 Na\n0.000000 0.000000 0.000000 Na\n0.356269 0.209662 0.931666 Ni\n0.931666 0.356269 0.209662 Ni\n0.790338 0.068334 0.643731 Ni\n0.643731 0.790338 0.068334 Ni\n0.209662 0.931666 0.356269 Ni\n0.068334 0.643731 0.790338 Ni\n0.663818 0.081741 0.953945 O\n0.492597 0.161197 0.645341 O\n0.228452 0.228452 0.228452 O\n0.645341 0.492597 0.161197 O\n0.354659 0.507403 0.838803 O\n0.838803 0.354659 0.507403 O\n0.507403 0.838803 0.354659 O\n0.771548 0.771548 0.771548 O\n0.046055 0.336182 0.918259 O\n0.161197 0.645341 0.492597 O\n0.953945 0.663818 0.081741 O\n0.336182 0.918259 0.046055 O\n0.081741 0.953945 0.663818 O\n0.918259 0.046055 0.336182 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Na",
"Ni",
"O"
],
"chemical_system": "Na-Ni-O",
"density": 4.346676824140979,
"density_atomic": 0.09643009753960734,
"volume": 290.36577494385904,
"volume_molar": 6.245084173565715,
"formula_full": "Na8 Ni6 O14",
"formula_reduced": "Na4Ni3O7",
"formula_anonymous": "A3B4C7",
"energy": -150.83852926,
"energy_per_atom": -5.387090330714286,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:42.176000Z",
"spacegroup": 148
},
{
"id": "mp-1223204",
"created_at": "2022-09-04T14:42:04.110262Z",
"structure_string": "La7 Co1 I12\n1.0\n5.974918 -8.138042 0.000000\n5.974918 8.138042 0.000000\n-5.109372 0.000000 8.707566\nLa Co I\n7 1 12\ndirect\n0.534249 0.604114 0.804565 La\n0.804565 0.534249 0.604114 La\n0.604114 0.804565 0.534249 La\n0.466667 0.396169 0.193881 La\n0.193881 0.466667 0.396169 La\n0.396169 0.193881 0.466667 La\n0.986873 0.986873 0.986873 La\n0.497742 0.497742 0.497742 Co\n0.270928 0.816023 0.424856 I\n0.424856 0.270928 0.816023 I\n0.816023 0.424856 0.270928 I\n0.728885 0.183698 0.575267 I\n0.575267 0.728885 0.183698 I\n0.183698 0.575267 0.728885 I\n0.024836 0.105829 0.340628 I\n0.340628 0.024836 0.105829 I\n0.105829 0.340628 0.024836 I\n0.976729 0.892917 0.650513 I\n0.650513 0.976729 0.892917 I\n0.892917 0.650513 0.976729 I\n",
"nsites": 20,
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"elements": [
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"Co",
"I"
],
"chemical_system": "Co-I-La",
"density": 5.008556991008168,
"density_atomic": 0.023618447600335688,
"volume": 846.795705561772,
"volume_molar": 25.497614669282527,
"formula_full": "La7 Co1 I12",
"formula_reduced": "La7CoI12",
"formula_anonymous": "AB7C12",
"energy": -90.82567041,
"energy_per_atom": -4.5412835205,
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"updated_at": "2021-11-28T01:35:32.459000Z",
"spacegroup": 146
},
{
"id": "mp-685184",
"created_at": "2022-09-04T14:42:04.115103Z",
"structure_string": "Si30 O60\n1.0\n4.986899 0.000000 0.000000\n2.464391 4.470838 0.000000\n1.596190 0.424264 59.118508\nSi O\n30 60\ndirect\n0.646648 0.499025 0.331854 Si\n0.576211 0.502104 0.425434 Si\n0.533194 0.497007 0.520160 Si\n0.429541 0.496749 0.608601 Si\n0.332232 0.494207 0.697959 Si\n0.196458 0.490002 0.784980 Si\n0.114407 0.493541 0.878038 Si\n0.034234 0.492902 0.970346 Si\n0.506931 0.985612 0.033365 Si\n0.377551 0.995022 0.121607 Si\n0.291068 0.001907 0.211879 Si\n0.095834 0.014761 0.394533 Si\n0.149299 0.002454 0.300901 Si\n0.056225 0.996680 0.488936 Si\n0.933032 0.985516 0.576548 Si\n0.701834 0.996032 0.753637 Si\n0.836512 0.985722 0.666094 Si\n0.559396 0.011761 0.939917 Si\n0.636934 0.013539 0.847630 Si\n0.533923 0.474300 0.001895 Si\n0.375550 0.482622 0.181628 Si\n0.476536 0.467901 0.091552 Si\n0.270398 0.476182 0.272270 Si\n0.069146 0.494918 0.457333 Si\n0.931163 0.496315 0.544498 Si\n0.133685 0.505447 0.363637 Si\n0.831649 0.498986 0.633850 Si\n0.727448 0.499145 0.722292 Si\n0.680179 0.501841 0.816769 Si\n0.605691 0.495592 0.909499 Si\n0.859189 0.584711 0.346529 O\n0.777044 0.586570 0.441703 O\n0.403045 0.582632 0.799718 O\n0.323487 0.572925 0.893335 O\n0.236703 0.573573 0.986568 O\n0.230447 0.187322 0.051010 O\n0.116435 0.194348 0.139861 O\n0.044023 0.183089 0.231667 O\n0.849370 0.207365 0.316379 O\n0.787117 0.222033 0.409136 O\n0.747621 0.204919 0.504073 O\n0.646564 0.195606 0.593474 O\n0.548704 0.191970 0.682953 O\n0.410365 0.198410 0.769799 O\n0.321450 0.215317 0.861470 O\n0.242191 0.219934 0.953317 O\n0.609969 0.174349 0.016147 O\n0.461065 0.190210 0.102904 O\n0.346553 0.211603 0.192826 O\n0.239657 0.216966 0.285870 O\n0.199179 0.223577 0.379944 O\n0.143014 0.202691 0.472568 O\n0.015346 0.193593 0.559582 O\n0.913781 0.197293 0.649039 O\n0.803383 0.207143 0.738549 O\n0.742596 0.225825 0.833594 O\n0.674035 0.218447 0.926192 O\n0.458452 0.755342 0.017796 O\n0.308807 0.766906 0.106373 O\n0.213107 0.779156 0.196726 O\n0.067266 0.788299 0.285721 O\n0.026905 0.808180 0.377898 O\n0.988799 0.777784 0.473414 O\n0.829856 0.782188 0.561588 O\n0.734417 0.780844 0.651212 O\n0.600590 0.802593 0.737504 O\n0.575799 0.806364 0.830496 O\n0.500309 0.803548 0.922747 O\n0.746581 0.835322 0.054657 O\n0.642102 0.834321 0.140925 O\n0.575405 0.839106 0.229301 O\n0.439782 0.790239 0.316435 O\n0.375158 0.800665 0.410683 O\n0.355335 0.799676 0.504526 O\n0.242711 0.778553 0.590997 O\n0.145680 0.780493 0.680639 O\n0.990745 0.773043 0.768722 O\n0.909128 0.799340 0.864104 O\n0.828864 0.799234 0.956565 O\n0.664369 0.439425 0.069415 O\n0.568455 0.445156 0.159629 O\n0.506747 0.429207 0.253529 O\n0.362895 0.407697 0.440774 O\n0.442753 0.411266 0.348823 O\n0.156672 0.445054 0.621265 O\n0.060646 0.443764 0.711008 O\n0.253756 0.443344 0.531494 O\n0.991623 0.404111 0.801955 O\n0.911210 0.395078 0.893954 O\n0.826015 0.388489 0.985097 O\n",
"nsites": 90,
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"elements": [
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"density": 2.2708496805179887,
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"volume": 1318.0836445751347,
"volume_molar": 8.819650267872523,
"formula_full": "Si30 O60",
"formula_reduced": "SiO2",
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"energy": -717.7090712300001,
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"spacegroup": 1
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{
"id": "mp-1215734",
"created_at": "2022-09-04T14:42:04.117711Z",
"structure_string": "Zr5 Co19 P12\n1.0\n5.916982 -10.248514 0.000000\n5.916982 10.248514 0.000000\n0.000000 0.000000 3.606185\nZr Co P\n5 19 12\ndirect\n0.333333 0.666667 0.500000 Zr\n0.666667 0.333333 0.500000 Zr\n0.815441 0.000000 0.000000 Zr\n0.000000 0.815441 0.000000 Zr\n0.184559 0.184559 0.000000 Zr\n0.623059 0.802220 0.500000 Co\n0.197780 0.820839 0.500000 Co\n0.179161 0.376941 0.500000 Co\n0.376941 0.179161 0.500000 Co\n0.802220 0.623059 0.500000 Co\n0.820839 0.197780 0.500000 Co\n0.284824 0.000000 0.000000 Co\n0.000000 0.284824 0.000000 Co\n0.715176 0.715176 0.000000 Co\n0.451831 0.000000 0.500000 Co\n0.000000 0.451831 0.500000 Co\n0.548169 0.548169 0.500000 Co\n0.516638 0.872560 0.000000 Co\n0.127440 0.644078 0.000000 Co\n0.355922 0.483362 0.000000 Co\n0.483362 0.355922 0.000000 Co\n0.872560 0.516638 0.000000 Co\n0.644078 0.127440 0.000000 Co\n0.000000 0.000000 0.500000 Co\n0.177701 0.000000 0.500000 P\n0.000000 0.177701 0.500000 P\n0.822299 0.822299 0.500000 P\n0.517608 0.683566 0.000000 P\n0.316434 0.834042 0.000000 P\n0.165958 0.482392 0.000000 P\n0.482392 0.165958 0.000000 P\n0.683566 0.517608 0.000000 P\n0.834042 0.316434 0.000000 P\n0.638027 0.000000 0.500000 P\n0.000000 0.638027 0.500000 P\n0.361973 0.361973 0.500000 P\n",
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"elements": [
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"spacegroup": 189
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{
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{
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{
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{
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