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{
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"results": [
{
"id": "mp-849468",
"created_at": "2022-09-04T14:40:28.462601Z",
"structure_string": "Li4 Fe3 Co3 Te2 O16\n1.0\n2.987118 5.192830 0.000000\n-2.987118 5.192830 0.000000\n0.000000 0.109802 9.749844\nLi Fe Co Te O\n4 3 3 2 16\ndirect\n0.664896 0.664896 0.910899 Li\n0.001611 0.001611 0.986442 Li\n0.004860 0.004860 0.482657 Li\n0.333452 0.333452 0.410787 Li\n0.829980 0.829980 0.214219 Fe\n0.659156 0.168881 0.712716 Fe\n0.168881 0.659156 0.712716 Fe\n0.824901 0.344375 0.210460 Co\n0.344375 0.824901 0.210460 Co\n0.172728 0.172728 0.712051 Co\n0.664740 0.664740 0.482450 Te\n0.330860 0.330860 0.985129 Te\n0.825462 0.342724 0.589090 O\n0.518813 0.518813 0.351701 O\n0.667941 0.667941 0.113053 O\n0.003043 0.003043 0.292089 O\n0.997308 0.997308 0.797310 O\n0.342724 0.825462 0.589090 O\n0.963279 0.524650 0.353462 O\n0.524650 0.963279 0.353462 O\n0.168874 0.168874 0.090058 O\n0.826764 0.826764 0.592995 O\n0.487461 0.037266 0.855312 O\n0.037266 0.487461 0.855312 O\n0.340578 0.340578 0.609244 O\n0.654145 0.168937 0.091565 O\n0.480286 0.480286 0.852138 O\n0.168937 0.654145 0.091565 O\n",
"nsites": 28,
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"elements": [
"Li",
"Fe",
"Co",
"Te",
"O"
],
"chemical_system": "Co-Fe-Li-O-Te",
"density": 4.849173972975998,
"density_atomic": 0.09257077182529173,
"volume": 302.4712816788892,
"volume_molar": 6.505445121885286,
"formula_full": "Li4 Fe3 Co3 Te2 O16",
"formula_reduced": "Li4Fe3Co3(TeO8)2",
"formula_anonymous": "A2B3C3D4E16",
"energy": -186.86402297,
"energy_per_atom": -6.673715106071429,
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"energy_uncorrected": -164.19002297,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 18.9997373,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:58.715000Z",
"spacegroup": 8
},
{
"id": "mp-849470",
"created_at": "2022-09-04T14:42:00.388146Z",
"structure_string": "Li14 Co2 O8 F4\n1.0\n5.339192 0.189804 -0.209846\n-2.805493 1.423700 5.073863\n2.207997 -8.620387 5.215191\nLi Co O F\n14 2 8 4\ndirect\n0.086530 0.033155 0.231744 Li\n0.103199 0.632668 0.741785 Li\n0.479124 0.943504 0.388063 Li\n0.549450 0.581837 0.121910 Li\n0.266043 0.223195 0.443216 Li\n0.228463 0.711813 0.957399 Li\n0.306029 0.357404 0.677944 Li\n0.722228 0.235937 0.062865 Li\n0.753288 0.781159 0.530876 Li\n0.479494 0.496544 0.896767 Li\n0.524364 0.034132 0.613760 Li\n0.923017 0.436852 0.278022 Li\n0.897160 0.906310 0.745666 Li\n0.671718 0.151005 0.827863 Li\n0.055311 0.050075 0.948374 Co\n0.001798 0.496249 0.507783 Co\n0.074233 0.818130 0.404159 O\n0.257859 0.975369 0.795232 O\n0.344505 0.180291 0.036367 O\n0.348960 0.684278 0.565354 O\n0.066373 0.376123 0.881909 O\n0.651391 0.305917 0.459418 O\n0.656439 0.829011 0.944197 O\n0.941745 0.167302 0.606891 O\n0.255556 0.391727 0.278718 F\n0.905050 0.584391 0.111746 F\n0.710056 0.563536 0.722792 F\n0.740616 0.052086 0.219178 F\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Co",
"O",
"F"
],
"chemical_system": "Co-F-Li-O",
"density": 2.5426235077111343,
"density_atomic": 0.10231674161387624,
"volume": 273.66000478852845,
"volume_molar": 5.8857823900671145,
"formula_full": "Li14 Co2 O8 F4",
"formula_reduced": "Li7Co(O2F)2",
"formula_anonymous": "AB2C4D7",
"energy": -149.75238119,
"energy_per_atom": -5.348299328214286,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -139.13238119,
"band_gap": 1.2277,
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"is_magnetic": true,
"total_magnetization": 6.0000768,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:35.890000Z",
"spacegroup": 1
},
{
"id": "mp-849471",
"created_at": "2022-09-04T14:40:02.629466Z",
"structure_string": "Li4 Mn3 Cr2 Fe3 O16\n1.0\n2.922952 5.101792 0.000000\n-2.922952 5.101792 0.000000\n0.000000 0.101231 9.521705\nLi Mn Cr Fe O\n4 3 2 3 16\ndirect\n0.668419 0.668419 0.895285 Li\n0.998235 0.998235 0.997028 Li\n0.998897 0.998897 0.495285 Li\n0.334622 0.334622 0.393536 Li\n0.829051 0.829051 0.214241 Mn\n0.661910 0.167686 0.714343 Mn\n0.167686 0.661910 0.714343 Mn\n0.664358 0.664358 0.486013 Cr\n0.330459 0.330459 0.985917 Cr\n0.829890 0.335870 0.213762 Fe\n0.335870 0.829890 0.213762 Fe\n0.167303 0.167303 0.713169 Fe\n0.830139 0.323266 0.599754 O\n0.519738 0.519738 0.344409 O\n0.671238 0.671238 0.104052 O\n0.992974 0.992974 0.309233 O\n0.993682 0.993682 0.810667 O\n0.323266 0.830139 0.599754 O\n0.963168 0.525695 0.340645 O\n0.525695 0.963168 0.340645 O\n0.163385 0.163385 0.097632 O\n0.838650 0.838650 0.605057 O\n0.491326 0.036653 0.839807 O\n0.036653 0.491326 0.839807 O\n0.338752 0.338752 0.607356 O\n0.670918 0.157119 0.099682 O\n0.481261 0.481261 0.833800 O\n0.157119 0.670918 0.099682 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
"Li",
"Mn",
"Cr",
"Fe",
"O"
],
"chemical_system": "Cr-Fe-Li-Mn-O",
"density": 4.210660113583805,
"density_atomic": 0.09859817616443743,
"volume": 283.9809121144686,
"volume_molar": 6.107760806808997,
"formula_full": "Li4 Mn3 Cr2 Fe3 O16",
"formula_reduced": "Li4Mn3Cr2Fe3O16",
"formula_anonymous": "A2B3C3D4E16",
"energy": -214.63479382,
"energy_per_atom": -7.665528350714285,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -187.87279382,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 29.0002656,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:03.139000Z",
"spacegroup": 8
},
{
"id": "mp-849472",
"created_at": "2022-09-04T14:41:32.247026Z",
"structure_string": "Li5 Co7 O3 F13\n1.0\n6.038370 0.000000 0.000000\n3.001236 5.300420 0.000000\n3.009381 1.775714 9.988793\nLi Co O F\n5 7 3 13\ndirect\n0.753504 0.735450 0.749902 Li\n0.195349 0.697594 0.434845 Li\n0.804600 0.305537 0.564103 Li\n0.755089 0.250379 0.252737 Li\n0.315895 0.804505 0.064521 Li\n0.680303 0.221657 0.926079 Co\n0.003113 0.484304 0.991853 Co\n0.258518 0.733853 0.752262 Co\n0.238396 0.257851 0.759786 Co\n0.500269 0.994855 0.495214 Co\n0.253010 0.231906 0.258293 Co\n0.735653 0.750308 0.258123 Co\n0.349396 0.398940 0.870221 O\n0.891343 0.390008 0.868210 O\n0.397459 0.894886 0.369377 O\n0.877826 0.870403 0.868846 F\n0.117206 0.634050 0.631886 F\n0.619799 0.640022 0.625370 F\n0.379671 0.874691 0.863899 F\n0.138083 0.105785 0.632109 F\n0.597536 0.118234 0.626385 F\n0.865150 0.890691 0.367843 F\n0.628442 0.126695 0.132276 F\n0.390094 0.362172 0.369694 F\n0.118719 0.133806 0.131788 F\n0.880101 0.376919 0.370144 F\n0.107071 0.604655 0.135248 F\n0.648402 0.609844 0.128988 F\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Co",
"O",
"F"
],
"chemical_system": "Co-F-Li-O",
"density": 3.8551004023595947,
"density_atomic": 0.08758203122850788,
"volume": 319.70028106502764,
"volume_molar": 6.876000334232712,
"formula_full": "Li5 Co7 O3 F13",
"formula_reduced": "Li5Co7O3F13",
"formula_anonymous": "A3B5C7D13",
"energy": -165.09507686,
"energy_per_atom": -5.896252745,
"energy_above_hull": null,
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"energy_uncorrected": -145.56207686,
"band_gap": 1.6348,
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"is_magnetic": true,
"total_magnetization": 21.0000998,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:20.518000Z",
"spacegroup": 1
},
{
"id": "mp-849473",
"created_at": "2022-09-04T14:45:20.401474Z",
"structure_string": "Li3 Fe9 O5 F11\n1.0\n6.143356 0.000000 0.000000\n2.983849 5.462916 0.000000\n2.788230 1.451405 9.840156\nLi Fe O F\n3 9 5 11\ndirect\n0.198154 0.174019 0.427210 Li\n0.998635 0.003672 0.994444 Li\n0.816742 0.817065 0.576741 Li\n0.998765 0.499872 0.996774 Fe\n0.251134 0.727879 0.251959 Fe\n0.242196 0.252181 0.750673 Fe\n0.734608 0.260378 0.261343 Fe\n0.275929 0.747352 0.745212 Fe\n0.493331 0.991276 0.990799 Fe\n0.751470 0.274176 0.744983 Fe\n0.767772 0.729392 0.254255 Fe\n0.489790 0.525467 0.990400 Fe\n0.114012 0.650620 0.117712 O\n0.625981 0.622825 0.126307 O\n0.374595 0.370033 0.878839 O\n0.340249 0.903047 0.874895 O\n0.864652 0.360736 0.887925 O\n0.094286 0.122594 0.131974 F\n0.125425 0.112340 0.623578 F\n0.130987 0.613198 0.645607 F\n0.384491 0.364814 0.364876 F\n0.637894 0.100251 0.121958 F\n0.387169 0.867023 0.354494 F\n0.627065 0.129544 0.640870 F\n0.888235 0.378056 0.366153 F\n0.634548 0.627726 0.628483 F\n0.877631 0.889150 0.373367 F\n0.874255 0.885313 0.878169 F\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-Li-O",
"density": 4.084988119584393,
"density_atomic": 0.08478633100179388,
"volume": 330.24191127467924,
"volume_molar": 7.102725980526961,
"formula_full": "Li3 Fe9 O5 F11",
"formula_reduced": "Li3Fe9O5F11",
"formula_anonymous": "A3B5C9D11",
"energy": -190.51863063,
"energy_per_atom": -6.804236808214285,
"energy_above_hull": null,
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"energy_uncorrected": -161.69763063,
"band_gap": 1.9447,
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"total_magnetization": 36.0000721,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:57.938000Z",
"spacegroup": 1
},
{
"id": "mp-849474",
"created_at": "2022-09-04T14:46:54.105459Z",
"structure_string": "Li4 Mn10 Cu4 O24\n1.0\n2.877752 -4.534536 -0.166925\n7.400865 4.696809 0.000000\n-0.574867 0.905830 9.671065\nLi Mn Cu O\n4 10 4 24\ndirect\n0.779334 0.094470 0.515675 Li\n0.502868 0.420866 0.742484 Li\n0.720666 0.594470 0.984325 Li\n0.997132 0.920866 0.757516 Li\n0.003788 0.075486 0.248236 Mn\n0.494352 0.085713 0.749819 Mn\n0.252809 0.256643 0.505674 Mn\n0.992435 0.412976 0.249803 Mn\n0.741935 0.246488 0.993164 Mn\n0.005648 0.585713 0.750181 Mn\n0.496212 0.575486 0.251764 Mn\n0.247191 0.756643 0.994326 Mn\n0.758065 0.746488 0.506836 Mn\n0.507565 0.912976 0.250197 Mn\n0.002418 0.260360 0.756768 Cu\n0.491638 0.246668 0.240958 Cu\n0.008362 0.746668 0.259042 Cu\n0.497582 0.760360 0.743232 Cu\n0.139613 0.110947 0.647442 O\n0.349769 0.085620 0.349008 O\n0.061623 0.249236 0.123739 O\n0.659423 0.080509 0.150458 O\n0.428542 0.238240 0.878100 O\n0.841098 0.105445 0.849266 O\n0.128318 0.412149 0.650937 O\n0.573265 0.233136 0.615295 O\n0.335164 0.401193 0.351513 O\n0.929679 0.242230 0.383661 O\n0.150231 0.585620 0.150992 O\n0.654481 0.409304 0.137537 O\n0.360387 0.610947 0.852558 O\n0.874623 0.417655 0.859054 O\n0.071458 0.738240 0.621900 O\n0.658902 0.605445 0.650734 O\n0.438377 0.749236 0.376261 O\n0.840577 0.580509 0.349542 O\n0.164836 0.901193 0.148487 O\n0.570321 0.742230 0.116339 O\n0.371682 0.912149 0.849063 O\n0.926735 0.733136 0.884705 O\n0.625377 0.917655 0.640946 O\n0.845519 0.909304 0.362463 O\n",
"nsites": 42,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Cu",
"O"
],
"chemical_system": "Cu-Li-Mn-O",
"density": 4.448014241869282,
"density_atomic": 0.09257161560863149,
"volume": 453.702787013732,
"volume_molar": 6.505385825240462,
"formula_full": "Li4 Mn10 Cu4 O24",
"formula_reduced": "Li2Mn5(CuO6)2",
"formula_anonymous": "A2B2C5D12",
"energy": -307.35894864,
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"updated_at": "2021-11-28T01:37:42.936000Z",
"spacegroup": 4
},
{
"id": "mp-849476",
"created_at": "2022-09-04T14:44:08.958322Z",
"structure_string": "Li17 Ag12 F29\n1.0\n0.000000 7.710752 7.710752\n7.710752 0.000000 7.710752\n7.710752 7.710752 0.000000\nLi Ag F\n17 12 29\ndirect\n0.852820 0.441540 0.852820 Li\n0.671040 0.671040 0.671040 Li\n0.852820 0.852820 0.441540 Li\n0.441540 0.852820 0.852820 Li\n0.986880 0.671040 0.671040 Li\n0.671040 0.671040 0.986880 Li\n0.671040 0.986880 0.671040 Li\n0.852820 0.852820 0.852820 Li\n0.364007 0.364007 0.364007 Li\n0.364007 0.364007 0.907980 Li\n0.907980 0.364007 0.364007 Li\n0.500000 0.500000 0.500000 Li\n0.364007 0.907980 0.364007 Li\n0.147459 0.147459 0.147459 Li\n0.557624 0.147459 0.147459 Li\n0.147459 0.147459 0.557624 Li\n0.147459 0.557624 0.147459 Li\n0.298090 0.298090 0.701910 Ag\n0.701910 0.298090 0.298090 Ag\n0.298090 0.701910 0.298090 Ag\n0.701910 0.298090 0.701910 Ag\n0.298090 0.701910 0.701910 Ag\n0.701910 0.701910 0.298090 Ag\n0.005324 0.005324 0.494676 Ag\n0.494676 0.005324 0.005324 Ag\n0.494676 0.005324 0.494676 Ag\n0.005324 0.494676 0.005324 Ag\n0.005324 0.494676 0.494676 Ag\n0.494676 0.494676 0.005324 Ag\n0.750000 0.750000 0.750000 F\n0.249272 0.249272 0.531734 F\n0.531734 0.249272 0.249272 F\n0.465166 0.033692 0.750571 F\n0.750571 0.033692 0.465166 F\n0.249272 0.531734 0.249272 F\n0.750571 0.033692 0.750571 F\n0.033692 0.465166 0.750571 F\n0.750571 0.465166 0.033692 F\n0.249272 0.249272 0.969721 F\n0.969721 0.249272 0.249272 F\n0.431510 0.431510 0.431510 F\n0.033692 0.750571 0.465166 F\n0.465166 0.750571 0.033692 F\n0.431510 0.431510 0.705470 F\n0.705470 0.431510 0.431510 F\n0.531734 0.249272 0.969721 F\n0.969721 0.249272 0.531734 F\n0.431510 0.705470 0.431510 F\n0.249272 0.531734 0.969721 F\n0.969721 0.531734 0.249272 F\n0.750571 0.750571 0.033692 F\n0.033692 0.750571 0.750571 F\n0.750571 0.465166 0.750571 F\n0.249272 0.969721 0.249272 F\n0.750571 0.750571 0.465166 F\n0.465166 0.750571 0.750571 F\n0.249272 0.969721 0.531734 F\n0.531734 0.969721 0.249272 F\n",
"nsites": 58,
"nelements": 3,
"elements": [
"Li",
"Ag",
"F"
],
"chemical_system": "Ag-F-Li",
"density": 3.555746951091065,
"density_atomic": 0.06325688361274219,
"volume": 916.8962599402657,
"volume_molar": 9.52013506841005,
"formula_full": "Li17 Ag12 F29",
"formula_reduced": "Li17Ag12F29",
"formula_anonymous": "A12B17C29",
"energy": -253.97687316,
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"updated_at": "2021-11-28T01:36:36.739000Z",
"spacegroup": 216
},
{
"id": "mp-849477",
"created_at": "2022-09-04T14:44:18.163558Z",
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{
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{
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{
"id": "mp-849481",
"created_at": "2022-09-04T14:41:36.226827Z",
"structure_string": "Li6 Mn6 P8 O32\n1.0\n4.995887 0.000000 0.000000\n0.000000 8.625330 0.000000\n0.000000 7.079249 14.380313\nLi Mn P O\n6 6 8 32\ndirect\n0.000000 0.500000 0.500000 Li\n0.059277 0.193371 0.755648 Li\n0.559277 0.806629 0.744352 Li\n0.440723 0.193371 0.255648 Li\n0.500000 0.500000 0.000000 Li\n0.940723 0.806629 0.244352 Li\n0.010199 0.689910 0.623847 Mn\n0.500000 0.000000 0.500000 Mn\n0.510199 0.310090 0.876153 Mn\n0.000000 0.000000 0.000000 Mn\n0.489801 0.689910 0.123847 Mn\n0.989801 0.310090 0.376153 Mn\n0.496632 0.469580 0.651033 P\n0.996632 0.530420 0.848967 P\n0.997235 0.075966 0.596408 P\n0.497235 0.924034 0.903592 P\n0.502765 0.075966 0.096408 P\n0.002765 0.924034 0.403592 P\n0.003368 0.469580 0.151033 P\n0.503368 0.530420 0.348967 P\n0.408674 0.654313 0.640608 O\n0.931768 0.666363 0.744658 O\n0.339582 0.410896 0.590526 O\n0.806042 0.479057 0.637743 O\n0.949104 0.249156 0.508636 O\n0.306042 0.520943 0.862257 O\n0.839582 0.589104 0.909474 O\n0.431768 0.333637 0.755342 O\n0.289317 0.005514 0.599198 O\n0.908674 0.345687 0.859392 O\n0.812947 0.935345 0.581501 O\n0.921726 0.080702 0.685388 O\n0.550896 0.249156 0.008636 O\n0.421726 0.919298 0.814612 O\n0.312947 0.064655 0.918499 O\n0.789317 0.994486 0.900802 O\n0.210683 0.005514 0.099198 O\n0.687053 0.935345 0.081501 O\n0.578274 0.080702 0.185388 O\n0.449104 0.750844 0.991364 O\n0.078274 0.919298 0.314612 O\n0.187053 0.064655 0.418499 O\n0.091326 0.654313 0.140608 O\n0.710683 0.994486 0.400802 O\n0.568232 0.666363 0.244658 O\n0.160418 0.410896 0.090526 O\n0.693958 0.479057 0.137743 O\n0.050896 0.750844 0.491364 O\n0.193958 0.520943 0.362257 O\n0.660418 0.589104 0.409474 O\n0.068232 0.333637 0.255342 O\n0.591326 0.345687 0.359392 O\n",
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]
}