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{
"id": "mp-772409",
"created_at": "2022-09-04T14:40:19.521493Z",
"structure_string": "Li12 Fe12 P12 O48\n1.0\n7.549780 0.000000 0.000000\n0.000000 8.488174 0.000000\n0.000000 8.383873 15.005887\nLi Fe P O\n12 12 12 48\ndirect\n0.761030 0.856913 0.592890 Li\n0.728090 0.179721 0.231106 Li\n0.768784 0.466288 0.923282 Li\n0.268784 0.533712 0.576718 Li\n0.228090 0.820279 0.268894 Li\n0.261030 0.143087 0.907110 Li\n0.738970 0.856913 0.092890 Li\n0.771910 0.179721 0.731106 Li\n0.731216 0.466288 0.423282 Li\n0.231216 0.533712 0.076718 Li\n0.271910 0.820279 0.768894 Li\n0.238970 0.143087 0.407110 Li\n0.483637 0.206069 0.065582 Fe\n0.526238 0.847825 0.409091 Fe\n0.422661 0.507088 0.752810 Fe\n0.922661 0.492912 0.747190 Fe\n0.026238 0.152175 0.090909 Fe\n0.983637 0.793931 0.434418 Fe\n0.016363 0.206069 0.565582 Fe\n0.973762 0.847825 0.909091 Fe\n0.077339 0.507088 0.252810 Fe\n0.577339 0.492912 0.247190 Fe\n0.473762 0.152175 0.590909 Fe\n0.516363 0.793931 0.934418 Fe\n0.180037 0.857457 0.590765 P\n0.318855 0.185916 0.229498 P\n0.176479 0.470763 0.925331 P\n0.676479 0.529237 0.574669 P\n0.818855 0.814084 0.270502 P\n0.680037 0.142543 0.909235 P\n0.319963 0.857457 0.090765 P\n0.181145 0.185916 0.729498 P\n0.323521 0.470763 0.425331 P\n0.823521 0.529237 0.074669 P\n0.681145 0.814084 0.770502 P\n0.819963 0.142543 0.409235 P\n0.994298 0.068462 0.390235 O\n0.861555 0.325135 0.123461 O\n0.693290 0.983924 0.465546 O\n0.776680 0.635407 0.791531 O\n0.303320 0.416361 0.006266 O\n0.495923 0.244322 0.175433 O\n0.359720 0.069617 0.330025 O\n0.262769 0.725062 0.683500 O\n0.002783 0.359757 0.961223 O\n0.133759 0.748641 0.542243 O\n0.257500 0.412631 0.859164 O\n0.208630 0.079515 0.194397 O\n0.757500 0.587369 0.640836 O\n0.708630 0.920485 0.305603 O\n0.633759 0.251359 0.957757 O\n0.502783 0.640243 0.538777 O\n0.762769 0.274938 0.816500 O\n0.859720 0.930383 0.169975 O\n0.995923 0.755678 0.324567 O\n0.276680 0.364593 0.708469 O\n0.803320 0.583639 0.493734 O\n0.193290 0.016076 0.034454 O\n0.361555 0.674865 0.376539 O\n0.494298 0.931538 0.109765 O\n0.505702 0.068462 0.890235 O\n0.638445 0.325135 0.623461 O\n0.806710 0.983924 0.965546 O\n0.196680 0.416361 0.506266 O\n0.723320 0.635407 0.291531 O\n0.004077 0.244322 0.675433 O\n0.140280 0.069617 0.830025 O\n0.237231 0.725062 0.183500 O\n0.497217 0.359757 0.461223 O\n0.366241 0.748641 0.042243 O\n0.291370 0.079515 0.694397 O\n0.242500 0.412631 0.359164 O\n0.791370 0.920485 0.805603 O\n0.742500 0.587369 0.140836 O\n0.866241 0.251359 0.457757 O\n0.997217 0.640243 0.038777 O\n0.737231 0.274938 0.316500 O\n0.640280 0.930383 0.669975 O\n0.504077 0.755678 0.824567 O\n0.696680 0.583639 0.993734 O\n0.223320 0.364593 0.208469 O\n0.306710 0.016076 0.534454 O\n0.138445 0.674865 0.876539 O\n0.005702 0.931538 0.609765 O\n",
"nsites": 84,
"nelements": 4,
"elements": [
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"Fe",
"P",
"O"
],
"chemical_system": "Fe-Li-O-P",
"density": 3.2689609832730278,
"density_atomic": 0.08735123392158968,
"volume": 961.6349561289782,
"volume_molar": 6.894167935172775,
"formula_full": "Li12 Fe12 P12 O48",
"formula_reduced": "LiFePO4",
"formula_anonymous": "ABCD4",
"energy": -628.866289,
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"energy_uncorrected": -568.818289,
"band_gap": 2.5969,
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"updated_at": "2021-11-28T01:34:54.222000Z",
"spacegroup": 14
},
{
"id": "mp-764344",
"created_at": "2022-09-04T14:40:19.519887Z",
"structure_string": "Li8 Fe4 Si4 O16\n1.0\n0.013346 5.034474 0.034054\n-5.489928 0.006259 -0.075253\n0.208643 -0.089409 12.687841\nLi Fe Si O\n8 4 4 16\ndirect\n0.504230 0.835644 0.251202 Li\n0.504158 0.835689 0.751104 Li\n0.003337 0.163261 0.247383 Li\n0.003316 0.163271 0.747571 Li\n0.004633 0.650394 0.136989 Li\n0.004763 0.650705 0.636902 Li\n0.503081 0.349311 0.361322 Li\n0.503195 0.349219 0.861487 Li\n0.011406 0.182315 0.991855 Fe\n0.512215 0.818464 0.506809 Fe\n0.011185 0.182822 0.491892 Fe\n0.512076 0.817576 0.006718 Fe\n0.998741 0.676714 0.371431 Si\n0.998656 0.676709 0.871417 Si\n0.498555 0.322937 0.127239 Si\n0.498439 0.322896 0.627328 Si\n0.094177 0.813655 0.487290 O\n0.093956 0.813504 0.987298 O\n0.594061 0.186853 0.011420 O\n0.593739 0.186519 0.511494 O\n0.112257 0.819857 0.270574 O\n0.112257 0.819856 0.770587 O\n0.611497 0.179231 0.228021 O\n0.611553 0.179213 0.728087 O\n0.670206 0.679541 0.372873 O\n0.670013 0.680338 0.872716 O\n0.169981 0.319895 0.125844 O\n0.169819 0.319673 0.625895 O\n0.602842 0.609234 0.126483 O\n0.603031 0.608941 0.626323 O\n0.101984 0.390210 0.371825 O\n0.102069 0.390356 0.871882 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
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"Fe",
"Si",
"O"
],
"chemical_system": "Fe-Li-O-Si",
"density": 3.065365675860887,
"density_atomic": 0.09126779397472073,
"volume": 350.6165604141076,
"volume_molar": 6.5983196237524995,
"formula_full": "Li8 Fe4 Si4 O16",
"formula_reduced": "Li2FeSiO4",
"formula_anonymous": "ABC2D4",
"energy": -231.35332285,
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"updated_at": "2021-11-28T01:35:01.253000Z",
"spacegroup": 4
},
{
"id": "mp-1233771",
"created_at": "2022-09-04T14:40:19.517800Z",
"structure_string": "Mg1 Te4 H4 O6 F8\n1.0\n5.173189 -0.276940 -0.287961\n2.278952 5.800305 -0.063811\n2.037222 0.042182 10.970004\nMg Te H O F\n1 4 4 6 8\ndirect\n0.974013 0.343502 0.673690 Mg\n0.657927 0.258435 0.907452 Te\n0.854244 0.810041 0.113083 Te\n0.442867 0.749251 0.582086 Te\n0.801357 0.278157 0.376441 Te\n0.296349 0.001694 0.767992 H\n0.181192 0.782097 0.260754 H\n0.635752 0.766794 0.778717 H\n0.204464 0.276480 0.229841 H\n0.786855 0.443472 0.520994 O\n0.934839 0.016989 0.987632 O\n0.657481 0.643617 0.717797 O\n0.032127 0.395924 0.259365 O\n0.212337 0.013076 0.690704 O\n0.005331 0.896373 0.247668 O\n0.516695 0.574111 0.332073 F\n0.255009 0.488662 0.667737 F\n0.530351 0.082091 0.181789 F\n0.532044 0.967463 0.858044 F\n0.156742 0.087952 0.437971 F\n0.698465 0.921596 0.528672 F\n0.238250 0.642063 0.064488 F\n0.841310 0.476825 0.957864 F\n",
"nsites": 23,
"nelements": 5,
"elements": [
"Mg",
"Te",
"H",
"O",
"F"
],
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"density": 3.8477801698448526,
"density_atomic": 0.06774364911029869,
"volume": 339.5152210143259,
"volume_molar": 8.889601961351222,
"formula_full": "Mg1 Te4 H4 O6 F8",
"formula_reduced": "MgTe4H4(O3F4)2",
"formula_anonymous": "AB4C4D6E8",
"energy": -117.29395837,
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"updated_at": "2021-11-28T01:35:01.480000Z",
"spacegroup": 1
},
{
"id": "mp-777899",
"created_at": "2022-09-04T14:40:19.517276Z",
"structure_string": "Li4 Fe4 F12\n1.0\n3.997998 0.000000 0.000000\n0.000000 6.467314 0.000000\n0.000000 0.000000 9.913151\nLi Fe F\n4 4 12\ndirect\n0.750000 0.220547 0.441549 Li\n0.750000 0.720547 0.058451 Li\n0.250000 0.279453 0.941549 Li\n0.250000 0.779453 0.558451 Li\n0.750000 0.074646 0.758039 Fe\n0.750000 0.574646 0.741961 Fe\n0.250000 0.425354 0.258039 Fe\n0.250000 0.925354 0.241961 Fe\n0.750000 0.345106 0.896061 F\n0.750000 0.845106 0.603939 F\n0.750000 0.313091 0.618189 F\n0.750000 0.402467 0.285266 F\n0.750000 0.813091 0.881811 F\n0.750000 0.902467 0.214734 F\n0.250000 0.097533 0.785266 F\n0.250000 0.186909 0.118189 F\n0.250000 0.597533 0.714734 F\n0.250000 0.686909 0.381811 F\n0.250000 0.154894 0.396061 F\n0.250000 0.654894 0.103939 F\n",
"nsites": 20,
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"elements": [
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"density": 3.103984485925202,
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"volume": 256.31748984224265,
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"formula_full": "Li4 Fe4 F12",
"formula_reduced": "LiFeF3",
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"spacegroup": 62
},
{
"id": "mp-530797",
"created_at": "2022-09-04T14:40:19.515624Z",
"structure_string": "Ho20 Ti12 O54\n1.0\n3.642413 6.258922 0.000000\n-3.642413 6.258922 0.000000\n0.000000 3.685525 24.503464\nHo Ti O\n20 12 54\ndirect\n0.744297 0.241887 0.753886 Ho\n0.002838 0.002838 0.000991 Ho\n0.895183 0.359474 0.881093 Ho\n0.491142 0.491142 0.009718 Ho\n0.241887 0.744297 0.753886 Ho\n0.758005 0.758005 0.742475 Ho\n0.125759 0.125759 0.612629 Ho\n0.359474 0.895183 0.881093 Ho\n0.631076 0.111360 0.616675 Ho\n0.248626 0.248626 0.753245 Ho\n0.111360 0.631076 0.616675 Ho\n0.878678 0.878678 0.369505 Ho\n0.368429 0.872501 0.372532 Ho\n0.994944 0.994944 0.496405 Ho\n0.621233 0.621233 0.128185 Ho\n0.872501 0.368429 0.372532 Ho\n0.247444 0.247444 0.252921 Ho\n0.120436 0.636139 0.136835 Ho\n0.733647 0.733647 0.249923 Ho\n0.636139 0.120436 0.136835 Ho\n0.977608 0.476034 0.012683 Ti\n0.476034 0.977608 0.012683 Ti\n0.380251 0.380251 0.858803 Ti\n0.498718 0.004722 0.492173 Ti\n0.879325 0.879325 0.874595 Ti\n0.371814 0.371814 0.364888 Ti\n0.004722 0.498718 0.492173 Ti\n0.497532 0.497532 0.489000 Ti\n0.640640 0.640640 0.616580 Ti\n0.256294 0.719983 0.257707 Ti\n0.112209 0.112209 0.135744 Ti\n0.719983 0.256294 0.257707 Ti\n0.659263 0.284470 0.857508 O\n0.817460 0.359912 0.970105 O\n0.284470 0.659263 0.857508 O\n0.499395 0.913653 0.581363 O\n0.009926 0.009926 0.905146 O\n0.426578 0.883124 0.783933 O\n0.905063 0.905063 0.791593 O\n0.359912 0.817460 0.970105 O\n0.605841 0.969585 0.897386 O\n0.228831 0.228831 0.847955 O\n0.883124 0.426578 0.783933 O\n0.575316 0.120578 0.707158 O\n0.913653 0.499395 0.581363 O\n0.224296 0.680552 0.343913 O\n0.809236 0.809236 0.485547 O\n0.198912 0.592967 0.521598 O\n0.761843 0.761843 0.655676 O\n0.969585 0.605841 0.897386 O\n0.120578 0.575316 0.707158 O\n0.407444 0.407444 0.780897 O\n0.488162 0.488162 0.610630 O\n0.296712 0.881141 0.676633 O\n0.967549 0.967549 0.590716 O\n0.592967 0.198912 0.521598 O\n0.406894 0.799500 0.483828 O\n0.680552 0.224296 0.343913 O\n0.027952 0.027952 0.410716 O\n0.494111 0.494111 0.416867 O\n0.896627 0.368429 0.279089 O\n0.972619 0.392506 0.084705 O\n0.567564 0.567564 0.220319 O\n0.228135 0.228135 0.346144 O\n0.189505 0.189505 0.518164 O\n0.799500 0.406894 0.483828 O\n0.881141 0.296712 0.676633 O\n0.087663 0.493500 0.420294 O\n0.715941 0.715941 0.346320 O\n0.368429 0.896627 0.279089 O\n0.392506 0.972619 0.084705 O\n0.095273 0.600526 0.226136 O\n0.775574 0.775574 0.155258 O\n0.634864 0.115809 0.011167 O\n0.249113 0.249113 0.161684 O\n0.982169 0.982169 0.090761 O\n0.952394 0.952394 0.277403 O\n0.493500 0.087663 0.420294 O\n0.600526 0.095273 0.226136 O\n0.462260 0.462260 0.097494 O\n0.840724 0.239054 0.173636 O\n0.115808 0.634864 0.011167 O\n0.407996 0.407996 0.284402 O\n0.680266 0.680266 0.027335 O\n0.239054 0.840724 0.173636 O\n0.208343 0.208343 0.988847 O\n",
"nsites": 86,
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],
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"volume": 1117.2393057068477,
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"formula_full": "Ho20 Ti12 O54",
"formula_reduced": "Ho10Ti6O27",
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"energy": -773.8337846,
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"spacegroup": 8
},
{
"id": "mp-1191476",
"created_at": "2022-09-04T14:40:19.515106Z",
"structure_string": "Li4 In4 Ge2 S12\n1.0\n3.611304 6.194090 0.000000\n-3.611304 6.194090 0.000000\n0.000000 4.245435 11.582507\nLi In Ge S\n4 4 2 12\ndirect\n0.591045 0.995924 0.159468 Li\n0.995924 0.591045 0.659468 Li\n0.601190 0.399344 0.503840 Li\n0.399344 0.601190 0.003840 Li\n0.885358 0.072325 0.812577 In\n0.072325 0.885358 0.312577 In\n0.230653 0.082865 0.506671 In\n0.082865 0.230653 0.006671 In\n0.459848 0.992720 0.751738 Ge\n0.992720 0.459848 0.251738 Ge\n0.740046 0.231356 0.992336 S\n0.231356 0.740046 0.492336 S\n0.325942 0.883561 0.121691 S\n0.883561 0.325942 0.621691 S\n0.281117 0.791133 0.808399 S\n0.791133 0.281117 0.308399 S\n0.277429 0.315749 0.804288 S\n0.315749 0.277429 0.304288 S\n0.760772 0.791235 0.828453 S\n0.791235 0.760772 0.328453 S\n0.562141 0.040649 0.560978 S\n0.040649 0.562141 0.060978 S\n",
"nsites": 22,
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"elements": [
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"S"
],
"chemical_system": "Ge-In-Li-S",
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"formula_full": "Li4 In4 Ge2 S12",
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{
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"id": "mp-851087",
"created_at": "2022-09-04T14:40:19.488174Z",
"structure_string": "Li4 Fe4 O4 F8\n1.0\n3.327446 0.000013 0.000017\n0.000024 5.741472 -0.000039\n0.000054 -0.000065 11.954057\nLi Fe O F\n4 4 4 8\ndirect\n0.499997 0.499996 0.000006 Li\n0.999997 0.999996 0.000006 Li\n0.999996 0.000002 0.499994 Li\n0.499996 0.500001 0.499994 Li\n0.499999 0.831241 0.750003 Fe\n0.500029 0.168721 0.249997 Fe\n0.999998 0.331241 0.750001 Fe\n0.000032 0.668720 0.249998 Fe\n0.000031 0.998462 0.249997 O\n0.500029 0.498467 0.249997 O\n0.499999 0.501496 0.750002 O\n0.999999 0.001503 0.750002 O\n0.000043 0.333423 0.584451 F\n0.500044 0.833426 0.584450 F\n0.999995 0.333419 0.915554 F\n0.499997 0.833422 0.915553 F\n0.500013 0.166563 0.415547 F\n0.000010 0.666565 0.415546 F\n0.499997 0.166571 0.084450 F\n0.999998 0.666572 0.084450 F\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Li",
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-Li-O",
"density": 3.396535634788291,
"density_atomic": 0.08757505242733474,
"volume": 228.37554127181332,
"volume_molar": 6.8765482784002465,
"formula_full": "Li4 Fe4 O4 F8",
"formula_reduced": "LiFeOF2",
"formula_anonymous": "ABCD2",
"energy": -126.5621384,
"energy_per_atom": -6.32810692,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -111.0941384,
"band_gap": 1.559,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:57.669000Z",
"spacegroup": 194
}
]
}