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{
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"results": [
{
"id": "mp-753538",
"created_at": "2022-09-04T14:45:27.404927Z",
"structure_string": "Li28 Mn4 O20 F4\n1.0\n5.498230 0.069398 0.348705\n2.229078 2.362178 9.281290\n0.207721 -9.971091 0.629141\nLi Mn O F\n28 4 20 4\ndirect\n0.502585 0.370907 0.010578 Li\n0.752321 0.871069 0.260548 Li\n0.002560 0.370900 0.510573 Li\n0.252288 0.871071 0.760535 Li\n0.590757 0.055282 0.856974 Li\n0.840712 0.555375 0.107173 Li\n0.090715 0.055256 0.356976 Li\n0.340710 0.555364 0.607232 Li\n0.725724 0.246988 0.773930 Li\n0.975913 0.746988 0.024039 Li\n0.225759 0.247051 0.273900 Li\n0.475873 0.746995 0.524021 Li\n0.100360 0.230077 0.977772 Li\n0.350195 0.730073 0.227536 Li\n0.600397 0.230027 0.477837 Li\n0.850074 0.730057 0.727473 Li\n0.133479 0.468198 0.904779 Li\n0.383328 0.968020 0.154362 Li\n0.633400 0.468208 0.404789 Li\n0.883278 0.968057 0.654358 Li\n0.224861 0.116215 0.723043 Li\n0.474835 0.616191 0.973107 Li\n0.724884 0.116210 0.223037 Li\n0.974828 0.616181 0.473096 Li\n0.325610 0.346800 0.693549 Li\n0.575959 0.846645 0.943222 Li\n0.825597 0.346818 0.193530 Li\n0.075901 0.846629 0.443258 Li\n0.267336 0.485478 0.249608 Mn\n0.517375 0.985298 0.499171 Mn\n0.767270 0.485310 0.749560 Mn\n0.017199 0.985246 0.999186 Mn\n0.273469 0.031445 0.896787 O\n0.522988 0.531527 0.146399 O\n0.773496 0.031444 0.396743 O\n0.022943 0.531287 0.646483 O\n0.560392 0.118309 0.665607 O\n0.811052 0.618133 0.916011 O\n0.060414 0.118304 0.165597 O\n0.311058 0.618220 0.415918 O\n0.014603 0.321387 0.783642 O\n0.265081 0.820983 0.032744 O\n0.514703 0.321655 0.283637 O\n0.765064 0.820918 0.532751 O\n0.158287 0.397909 0.081836 O\n0.407362 0.897947 0.331645 O\n0.658114 0.397726 0.581921 O\n0.907266 0.897982 0.831630 O\n0.487929 0.444260 0.840584 O\n0.738398 0.944172 0.090300 O\n0.988020 0.444304 0.340528 O\n0.238418 0.944215 0.590263 O\n0.752200 0.188376 0.958165 F\n0.001234 0.689275 0.208030 F\n0.252108 0.188390 0.458158 F\n0.501263 0.689226 0.708024 F\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Li",
"Mn",
"O",
"F"
],
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"density": 2.6421649694294667,
"density_atomic": 0.10999425147214158,
"volume": 509.1175152383596,
"volume_molar": 5.474959535976513,
"formula_full": "Li28 Mn4 O20 F4",
"formula_reduced": "Li7MnO5F",
"formula_anonymous": "ABC5D7",
"energy": -318.44267858,
"energy_per_atom": -5.686476403214286,
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"is_magnetic": true,
"total_magnetization": 2.9e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:01.589000Z",
"spacegroup": 1
},
{
"id": "mp-753539",
"created_at": "2022-09-04T14:41:23.451675Z",
"structure_string": "Sb4 O4 F4\n1.0\n4.077254 0.000000 0.000000\n0.000000 7.083872 0.000000\n0.000000 0.000000 8.388260\nSb O F\n4 4 4\ndirect\n0.377449 0.132134 0.118710 Sb\n0.877449 0.367866 0.618710 Sb\n0.377449 0.632134 0.381290 Sb\n0.877449 0.867866 0.881290 Sb\n0.746139 0.126270 0.961281 O\n0.246139 0.373730 0.461281 O\n0.746139 0.626270 0.538719 O\n0.246139 0.873730 0.038719 O\n0.162701 0.997447 0.720583 F\n0.662701 0.502553 0.220583 F\n0.162701 0.497447 0.779417 F\n0.662701 0.002553 0.279417 F\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Sb",
"O",
"F"
],
"chemical_system": "F-O-Sb",
"density": 4.297618905598519,
"density_atomic": 0.04953029220167453,
"volume": 242.27597832734574,
"volume_molar": 12.15850036878321,
"formula_full": "Sb4 O4 F4",
"formula_reduced": "SbOF",
"formula_anonymous": "ABC",
"energy": -69.51301201,
"energy_per_atom": -5.792751000833333,
"energy_above_hull": null,
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"energy_uncorrected": -64.91701201,
"band_gap": 3.354,
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"is_magnetic": false,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:10.153000Z",
"spacegroup": 33
},
{
"id": "mp-753540",
"created_at": "2022-09-04T14:43:19.110569Z",
"structure_string": "Li8 Fe4 Si12 O32\n1.0\n5.048701 5.962274 -0.000021\n-8.750736 6.541300 0.000032\n-0.000040 0.000052 8.313148\nLi Fe Si O\n8 4 12 32\ndirect\n0.534068 0.295753 0.322986 Li\n0.034360 0.795640 0.322818 Li\n0.465887 0.704315 0.822962 Li\n0.965546 0.204387 0.822819 Li\n0.567800 0.003504 0.816673 Li\n0.066725 0.503332 0.815853 Li\n0.432135 0.996548 0.316830 Li\n0.933261 0.496670 0.315891 Li\n0.703338 0.322842 0.998802 Fe\n0.296947 0.677134 0.498605 Fe\n0.203585 0.823188 0.998735 Fe\n0.796532 0.176796 0.498619 Fe\n0.227235 0.182620 0.528028 Si\n0.727744 0.682284 0.527998 Si\n0.772794 0.817384 0.028005 Si\n0.272286 0.317716 0.027992 Si\n0.150338 0.084254 0.179706 Si\n0.650810 0.583917 0.179760 Si\n0.849645 0.915709 0.679686 Si\n0.349189 0.416080 0.679763 Si\n0.245301 0.931256 0.658508 Si\n0.744732 0.430869 0.658567 Si\n0.754647 0.068744 0.158520 Si\n0.255243 0.569132 0.158561 Si\n0.548779 0.447561 0.730844 O\n0.049200 0.947492 0.730638 O\n0.451211 0.552416 0.230850 O\n0.950778 0.052498 0.230642 O\n0.647164 0.689871 0.037409 O\n0.146417 0.190320 0.037514 O\n0.352814 0.310131 0.537393 O\n0.853577 0.809664 0.537498 O\n0.249781 0.147704 0.336932 O\n0.750392 0.647392 0.336920 O\n0.750174 0.852267 0.836883 O\n0.249580 0.352585 0.836899 O\n0.463576 0.301666 0.087587 O\n0.964098 0.801542 0.087578 O\n0.536413 0.698357 0.587605 O\n0.035905 0.198471 0.587650 O\n0.325146 0.075233 0.627960 O\n0.825215 0.574720 0.627977 O\n0.674836 0.924766 0.127908 O\n0.174753 0.425274 0.127939 O\n0.261743 0.970151 0.137973 O\n0.761909 0.469645 0.138084 O\n0.738222 0.029834 0.637906 O\n0.238093 0.530360 0.638064 O\n0.242020 0.857387 0.488405 O\n0.740925 0.356813 0.488611 O\n0.757989 0.142625 0.988369 O\n0.259095 0.643176 0.988603 O\n0.356893 0.874752 0.803812 O\n0.856270 0.374345 0.803843 O\n0.643137 0.125261 0.303798 O\n0.143746 0.625649 0.303817 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Li",
"Fe",
"Si",
"O"
],
"chemical_system": "Fe-Li-O-Si",
"density": 2.6443782757918184,
"density_atomic": 0.07906535311713542,
"volume": 708.2748358441646,
"volume_molar": 7.616662068249022,
"formula_full": "Li8 Fe4 Si12 O32",
"formula_reduced": "Li2FeSi3O8",
"formula_anonymous": "AB2C3D8",
"energy": -429.7940741,
"energy_per_atom": -7.674894180357143,
"energy_above_hull": null,
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"energy_uncorrected": -398.7860741,
"band_gap": 3.0810000000000004,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:36:09.963000Z",
"spacegroup": 4
},
{
"id": "mp-753541",
"created_at": "2022-09-04T14:48:15.769490Z",
"structure_string": "Li2 Cu2 F8\n1.0\n-2.616937 2.616937 4.886210\n2.616937 -2.616937 4.886210\n2.616937 2.616937 -4.886210\nLi Cu F\n2 2 8\ndirect\n0.750000 0.750000 0.000000 Li\n0.250000 0.250000 0.000000 Li\n0.500000 0.000000 0.500000 Cu\n0.000000 0.500000 0.500000 Cu\n0.453577 0.302410 0.500000 F\n0.953577 0.453577 0.151167 F\n0.197590 0.046423 0.500000 F\n0.302410 0.802410 0.848833 F\n0.697590 0.197590 0.151167 F\n0.802410 0.953577 0.500000 F\n0.046423 0.546423 0.848833 F\n0.546423 0.697590 0.500000 F\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Li",
"Cu",
"F"
],
"chemical_system": "Cu-F-Li",
"density": 3.6344658005732513,
"density_atomic": 0.08965253856183479,
"volume": 133.8500860377022,
"volume_molar": 6.717200490476277,
"formula_full": "Li2 Cu2 F8",
"formula_reduced": "LiCuF4",
"formula_anonymous": "ABC4",
"energy": -53.33422420999999,
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"total_magnetization": 2.25e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:40:01.688000Z",
"spacegroup": 140
},
{
"id": "mp-753542",
"created_at": "2022-09-04T14:39:37.001249Z",
"structure_string": "Li3 Mn3 Fe2 O10\n1.0\n5.102287 0.000000 0.000000\n0.829659 5.096503 0.000000\n2.428793 2.089083 7.246260\nLi Mn Fe O\n3 3 2 10\ndirect\n0.209812 0.484016 0.585141 Li\n0.500000 0.000000 0.500000 Li\n0.790188 0.515984 0.414859 Li\n0.000000 0.500000 0.000000 Mn\n0.694657 0.008797 0.101384 Mn\n0.305343 0.991203 0.898616 Mn\n0.116210 0.001588 0.314506 Fe\n0.883790 0.998412 0.685494 Fe\n0.033223 0.772538 0.128143 O\n0.353844 0.203586 0.051679 O\n0.115097 0.231211 0.469087 O\n0.204548 0.758513 0.780455 O\n0.478455 0.801934 0.325451 O\n0.521545 0.198066 0.674549 O\n0.795452 0.241487 0.219545 O\n0.884903 0.768789 0.530913 O\n0.646156 0.796414 0.948321 O\n0.966777 0.227462 0.871857 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Fe",
"O"
],
"chemical_system": "Fe-Li-Mn-O",
"density": 4.030132172395964,
"density_atomic": 0.09552596299212918,
"volume": 188.43044797656844,
"volume_molar": 6.304192673248624,
"formula_full": "Li3 Mn3 Fe2 O10",
"formula_reduced": "Li3Mn3(FeO5)2",
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"energy": -134.1280584,
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"updated_at": "2021-11-28T01:34:23.994000Z",
"spacegroup": 2
},
{
"id": "mp-753543",
"created_at": "2022-09-04T14:44:30.057578Z",
"structure_string": "V4 Sn4 P8 O32\n1.0\n-0.000019 6.021874 0.000006\n-0.030717 -0.000022 10.034101\n10.187108 -0.000011 -0.043009\nV Sn P O\n4 4 8 32\ndirect\n0.749999 0.725284 0.228205 V\n0.250001 0.274753 0.771699 V\n0.750015 0.225286 0.228363 V\n0.249993 0.774503 0.771750 V\n0.250004 0.476648 0.277621 Sn\n0.249991 0.976650 0.277724 Sn\n0.750002 0.023374 0.722338 Sn\n0.750002 0.523306 0.722282 Sn\n0.250000 0.191686 0.095775 P\n0.250002 0.691668 0.095750 P\n0.750002 0.308339 0.904277 P\n0.749993 0.808306 0.904220 P\n0.750005 0.453376 0.408616 P\n0.749993 0.953405 0.408602 P\n0.250006 0.046661 0.591407 P\n0.250007 0.546631 0.591407 P\n0.750005 0.330962 0.049820 O\n0.749999 0.830913 0.049765 O\n0.249993 0.169005 0.950241 O\n0.249994 0.669072 0.950205 O\n0.250000 0.342942 0.127375 O\n0.250000 0.842929 0.127368 O\n0.749995 0.157045 0.872659 O\n0.749999 0.657047 0.872628 O\n0.749999 0.102299 0.394937 O\n0.749993 0.602261 0.394899 O\n0.250001 0.397714 0.604991 O\n0.250002 0.897775 0.605094 O\n0.249999 0.090381 0.445516 O\n0.250001 0.590379 0.445570 O\n0.750010 0.409630 0.554450 O\n0.749998 0.909701 0.554444 O\n0.051364 0.118401 0.169881 O\n0.051339 0.618394 0.169889 O\n0.448632 0.118398 0.169882 O\n0.448664 0.618384 0.169888 O\n0.551396 0.381619 0.830130 O\n0.551331 0.881623 0.830107 O\n0.948608 0.381607 0.830132 O\n0.948661 0.881613 0.830108 O\n0.952259 0.381811 0.336123 O\n0.952293 0.881836 0.336140 O\n0.547743 0.381811 0.336128 O\n0.547699 0.881839 0.336145 O\n0.047722 0.118208 0.663841 O\n0.047652 0.618162 0.663886 O\n0.452284 0.118209 0.663839 O\n0.452348 0.618154 0.663886 O\n",
"nsites": 48,
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"elements": [
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"Sn",
"P",
"O"
],
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"volume": 615.5387947013033,
"volume_molar": 7.722627635274981,
"formula_full": "V4 Sn4 P8 O32",
"formula_reduced": "VSn(PO4)2",
"formula_anonymous": "ABC2D8",
"energy": -372.77234586,
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"updated_at": "2021-11-28T01:36:39.193000Z",
"spacegroup": 11
},
{
"id": "mp-753544",
"created_at": "2022-09-04T14:42:13.452947Z",
"structure_string": "Li8 Bi4 O12\n1.0\n4.925888 2.859992 0.000000\n-4.925888 2.859992 0.000000\n0.000000 1.687435 10.246374\nLi Bi O\n8 4 12\ndirect\n0.880291 0.692422 0.004859 Li\n0.000000 0.500000 0.500000 Li\n0.911139 0.088861 0.750000 Li\n0.500000 0.000000 0.000000 Li\n0.307578 0.119709 0.495141 Li\n0.692422 0.880291 0.504859 Li\n0.088861 0.911139 0.250000 Li\n0.119709 0.307578 0.995141 Li\n0.754012 0.245988 0.250000 Bi\n0.578574 0.421426 0.750000 Bi\n0.421426 0.578574 0.250000 Bi\n0.245988 0.754012 0.750000 Bi\n0.981402 0.803447 0.626257 O\n0.721876 0.513953 0.377301 O\n0.907004 0.399583 0.867921 O\n0.486047 0.278124 0.122699 O\n0.803447 0.981402 0.126257 O\n0.399583 0.907004 0.367921 O\n0.600417 0.092996 0.632079 O\n0.196553 0.018598 0.873743 O\n0.513953 0.721876 0.877301 O\n0.092996 0.600417 0.132079 O\n0.278124 0.486047 0.622699 O\n0.018598 0.196553 0.373743 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Li",
"Bi",
"O"
],
"chemical_system": "Bi-Li-O",
"density": 6.2316833008329375,
"density_atomic": 0.08313074848610602,
"volume": 288.70183941638896,
"volume_molar": 7.244179644318378,
"formula_full": "Li8 Bi4 O12",
"formula_reduced": "Li2BiO3",
"formula_anonymous": "AB2C3",
"energy": -133.78738202,
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"updated_at": "2021-11-28T01:35:39.929000Z",
"spacegroup": 15
},
{
"id": "mp-753545",
"created_at": "2022-09-04T14:40:32.009041Z",
"structure_string": "Li4 Mn3 Co2 Te3 O16\n1.0\n6.260574 0.000000 0.000000\n3.127619 5.440649 0.000000\n0.215550 0.055617 9.831486\nLi Mn Co Te O\n4 3 2 3 16\ndirect\n0.659375 0.656236 0.124402 Li\n0.989605 0.994450 0.005017 Li\n0.984787 0.006611 0.495472 Li\n0.338875 0.298517 0.604855 Li\n0.840129 0.823816 0.784473 Mn\n0.661068 0.169424 0.284537 Mn\n0.168296 0.667368 0.284977 Mn\n0.689923 0.675139 0.496961 Co\n0.330832 0.363393 0.016275 Co\n0.834974 0.333728 0.785484 Te\n0.346967 0.825069 0.782466 Te\n0.168519 0.174799 0.284768 Te\n0.867978 0.324152 0.399839 O\n0.535468 0.491728 0.666649 O\n0.677397 0.634794 0.900831 O\n0.979898 0.031632 0.678428 O\n0.994390 0.037852 0.185660 O\n0.307636 0.859264 0.390287 O\n0.973474 0.483121 0.665958 O\n0.531034 0.941125 0.647823 O\n0.123442 0.192305 0.902394 O\n0.847407 0.851676 0.386002 O\n0.453089 0.038393 0.159075 O\n0.034152 0.482056 0.175651 O\n0.337936 0.302349 0.397069 O\n0.684225 0.183799 0.898397 O\n0.476418 0.475391 0.178913 O\n0.163004 0.681519 0.909498 O\n",
"nsites": 28,
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"elements": [
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"Mn",
"Co",
"Te",
"O"
],
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"density": 4.706941267042157,
"density_atomic": 0.08361303818771078,
"volume": 334.87600267723997,
"volume_molar": 7.202394375958842,
"formula_full": "Li4 Mn3 Co2 Te3 O16",
"formula_reduced": "Li4Mn3Co2Te3O16",
"formula_anonymous": "A2B3C3D4E16",
"energy": -187.05207447,
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