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{
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"results": [
{
"id": "mp-776180",
"created_at": "2022-09-04T14:41:19.966888Z",
"structure_string": "Ti3 Mn2 Nb1 P6 O24\n1.0\n8.691307 -0.062650 -0.044222\n4.322888 7.540252 -0.044221\n4.322889 2.483813 7.119551\nTi Mn Nb P O\n3 2 1 6 24\ndirect\n0.145410 0.145410 0.145410 Ti\n0.355211 0.355211 0.355211 Ti\n0.645153 0.645153 0.645153 Ti\n0.000960 0.000960 0.000960 Mn\n0.499270 0.499270 0.499270 Mn\n0.856723 0.856723 0.856723 Nb\n0.045108 0.749063 0.452075 P\n0.452075 0.045108 0.749063 P\n0.255668 0.538392 0.957000 P\n0.538392 0.957000 0.255668 P\n0.957000 0.255668 0.538392 P\n0.749063 0.452075 0.045108 P\n0.115519 0.314030 0.500401 O\n0.314030 0.500401 0.115519 O\n0.060235 0.911856 0.262289 O\n0.500401 0.115519 0.314030 O\n0.007331 0.811766 0.610238 O\n0.236233 0.588203 0.439184 O\n0.262289 0.060235 0.911856 O\n0.439184 0.236233 0.588203 O\n0.190188 0.383303 0.996723 O\n0.588203 0.439184 0.236233 O\n0.093275 0.732157 0.941443 O\n0.383303 0.996723 0.190188 O\n0.610238 0.007331 0.811766 O\n0.911856 0.262289 0.060235 O\n0.414209 0.557002 0.764044 O\n0.811766 0.610238 0.007331 O\n0.557002 0.764044 0.414209 O\n0.732157 0.941443 0.093275 O\n0.764044 0.414209 0.557002 O\n0.996723 0.190188 0.383303 O\n0.496181 0.885067 0.689085 O\n0.941443 0.093275 0.732157 O\n0.689085 0.496181 0.885067 O\n0.885067 0.689085 0.496181 O\n",
"nsites": 36,
"nelements": 5,
"elements": [
"Ti",
"Mn",
"Nb",
"P",
"O"
],
"chemical_system": "Mn-Nb-O-P-Ti",
"density": 3.2340140824254853,
"density_atomic": 0.07652432439982905,
"volume": 470.4386517926635,
"volume_molar": 7.869577166777907,
"formula_full": "Ti3 Mn2 Nb1 P6 O24",
"formula_reduced": "Ti3Mn2Nb(PO4)6",
"formula_anonymous": "AB2C3D6E24",
"energy": -306.06130212,
"energy_per_atom": -8.501702836666666,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -286.23730212,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.9999578,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:15.721000Z",
"spacegroup": 146
},
{
"id": "mp-1237443",
"created_at": "2022-09-04T14:41:19.977171Z",
"structure_string": "K3 Ir1 F6\n1.0\n0.667542 1.262867 -6.603596\n-4.093730 -6.894800 1.046441\n-2.526655 6.170199 -0.537309\nK Ir F\n3 1 6\ndirect\n0.500000 0.000000 0.000000 K\n0.000000 0.500000 0.500000 K\n0.000000 0.000000 0.500000 K\n0.000000 0.000000 0.000000 Ir\n0.773122 0.047572 0.273966 F\n0.226878 0.952428 0.726034 F\n0.788483 0.787323 0.713784 F\n0.211517 0.212677 0.286216 F\n0.079326 0.771335 0.991767 F\n0.920674 0.228665 0.008233 F\n",
"nsites": 10,
"nelements": 3,
"elements": [
"K",
"Ir",
"F"
],
"chemical_system": "F-Ir-K",
"density": 2.5676368715779176,
"density_atomic": 0.036511419100988554,
"volume": 273.8869166476536,
"volume_molar": 16.493855643745572,
"formula_full": "K3 Ir1 F6",
"formula_reduced": "K3IrF6",
"formula_anonymous": "AB3C6",
"energy": -48.59735066,
"energy_per_atom": -4.859735066,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -45.82535066,
"band_gap": 2.3527,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0004828,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:18.177000Z",
"spacegroup": 2
},
{
"id": "mp-752830",
"created_at": "2022-09-04T14:41:19.983158Z",
"structure_string": "Li4 Fe2 O2 F6\n1.0\n1.490133 4.980137 0.000000\n-1.490133 4.980137 0.000000\n0.000000 2.235899 10.211341\nLi Fe O F\n4 2 2 6\ndirect\n0.274892 0.274892 0.387634 Li\n0.500000 0.500000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.725108 0.725108 0.612366 Li\n0.272693 0.272693 0.871726 Fe\n0.727307 0.727307 0.128274 Fe\n0.138038 0.138038 0.055762 O\n0.861962 0.861962 0.944238 O\n0.129803 0.129803 0.549497 F\n0.359923 0.359923 0.170846 F\n0.349466 0.349466 0.687862 F\n0.650534 0.650534 0.312138 F\n0.640077 0.640077 0.829154 F\n0.870197 0.870197 0.450503 F\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Li",
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-Li-O",
"density": 3.1274453574638836,
"density_atomic": 0.09237382730481226,
"volume": 151.5580809897942,
"volume_molar": 6.51931497882872,
"formula_full": "Li4 Fe2 O2 F6",
"formula_reduced": "Li2FeOF3",
"formula_anonymous": "ABC2D3",
"energy": -83.00900581,
"energy_per_atom": -5.929214700714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -74.35100581,
"band_gap": 1.9963,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.994015,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:18Z",
"spacegroup": 12
},
{
"id": "mp-690584",
"created_at": "2022-09-04T14:41:19.984436Z",
"structure_string": "Fe7 P4 O20\n1.0\n7.350025 0.000000 0.000000\n-3.475924 6.553122 0.000000\n-0.145238 -0.167833 7.595653\nFe P O\n7 4 20\ndirect\n0.755179 0.747599 0.743850 Fe\n0.000000 0.500000 0.500000 Fe\n0.722453 0.230914 0.223795 Fe\n0.500000 0.500000 0.000000 Fe\n0.244821 0.252401 0.256150 Fe\n0.277547 0.769086 0.776205 Fe\n0.000000 0.000000 0.500000 Fe\n0.000415 0.743663 0.127043 P\n0.490317 0.757395 0.378947 P\n0.509683 0.242605 0.621053 P\n0.999585 0.256337 0.872957 P\n0.999544 0.740569 0.635104 O\n0.943346 0.059497 0.760395 O\n0.693558 0.300675 0.499525 O\n0.935196 0.561929 0.254074 O\n0.000456 0.259431 0.364896 O\n0.808168 0.696148 0.006128 O\n0.680663 0.794642 0.497868 O\n0.500349 0.283677 0.146498 O\n0.542563 0.946407 0.272365 O\n0.820039 0.222852 0.989512 O\n0.568195 0.427780 0.750165 O\n0.431805 0.572220 0.249835 O\n0.457437 0.053593 0.727635 O\n0.179961 0.777148 0.010488 O\n0.499651 0.716323 0.853502 O\n0.319337 0.205358 0.502132 O\n0.191832 0.303852 0.993872 O\n0.064804 0.438071 0.745926 O\n0.306442 0.699325 0.500475 O\n0.056654 0.940503 0.239605 O\n",
"nsites": 31,
"nelements": 3,
"elements": [
"Fe",
"P",
"O"
],
"chemical_system": "Fe-O-P",
"density": 3.7890325536654608,
"density_atomic": 0.08473435111562626,
"volume": 365.84926410421457,
"volume_molar": 7.107083114122566,
"formula_full": "Fe7 P4 O20",
"formula_reduced": "Fe7(PO5)4",
"formula_anonymous": "A4B7C20",
"energy": -246.77785523,
"energy_per_atom": -7.96057597516129,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -217.24585523,
"band_gap": 1.5842,
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"is_magnetic": true,
"total_magnetization": 34.0018055,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:15.979000Z",
"spacegroup": 2
},
{
"id": "mp-1203153",
"created_at": "2022-09-04T14:41:20.009083Z",
"structure_string": "Rb8 P2 S6 O32\n1.0\n7.508404 0.000000 0.000000\n0.000000 7.925171 0.000000\n0.000000 0.000000 14.876852\nRb P S O\n8 2 6 32\ndirect\n0.231651 0.500000 0.500000 Rb\n0.768349 0.000000 0.000000 Rb\n0.644251 0.344089 0.241855 Rb\n0.644251 0.655911 0.758145 Rb\n0.355749 0.844089 0.258145 Rb\n0.355749 0.155911 0.741855 Rb\n0.935593 0.000000 0.500000 Rb\n0.064407 0.500000 0.000000 Rb\n0.730511 0.500000 0.500000 P\n0.269489 0.000000 0.000000 P\n0.146444 0.344621 0.261611 S\n0.146444 0.655379 0.738389 S\n0.853556 0.844621 0.238389 S\n0.853556 0.155379 0.761611 S\n0.560684 0.500000 0.000000 S\n0.439316 0.000000 0.500000 S\n0.260946 0.483927 0.296550 O\n0.260946 0.516073 0.703450 O\n0.739054 0.983927 0.203450 O\n0.739054 0.016073 0.796550 O\n0.045617 0.269630 0.337946 O\n0.045617 0.730370 0.662054 O\n0.954383 0.769630 0.162054 O\n0.954383 0.230370 0.837946 O\n0.023455 0.411369 0.191981 O\n0.023455 0.588631 0.808019 O\n0.976545 0.911369 0.308019 O\n0.976545 0.088631 0.691981 O\n0.261012 0.212196 0.219487 O\n0.261012 0.787804 0.780513 O\n0.738988 0.712196 0.280513 O\n0.738988 0.287804 0.719487 O\n0.325025 0.137434 0.536945 O\n0.325025 0.862566 0.463055 O\n0.674975 0.637434 0.963055 O\n0.674975 0.362566 0.036945 O\n0.448817 0.563525 0.075492 O\n0.448817 0.436475 0.924508 O\n0.551183 0.063525 0.424508 O\n0.551183 0.936475 0.575492 O\n0.858243 0.371947 0.544487 O\n0.858243 0.628053 0.455513 O\n0.141757 0.871947 0.955513 O\n0.141757 0.128053 0.044487 O\n0.605965 0.415140 0.431360 O\n0.605965 0.584860 0.568640 O\n0.394035 0.915140 0.068640 O\n0.394035 0.084860 0.931360 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Rb",
"P",
"S",
"O"
],
"chemical_system": "O-P-Rb-S",
"density": 2.7199941524704894,
"density_atomic": 0.05422179875511971,
"volume": 885.2528153258243,
"volume_molar": 11.10649387933,
"formula_full": "Rb8 P2 S6 O32",
"formula_reduced": "Rb4PS3O16",
"formula_anonymous": "AB3C4D16",
"energy": -293.47463548,
"energy_per_atom": -6.114054905833334,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -271.49063548,
"band_gap": 0.0,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:35:29.973000Z",
"spacegroup": 18
},
{
"id": "mp-1639489",
"created_at": "2022-09-04T14:41:20.024304Z",
"structure_string": "Mn6 O4 F12\n1.0\n-0.000238 4.767500 -0.000025\n-0.465186 -0.000016 5.511787\n10.067024 -0.000444 0.007386\nMn O F\n6 4 12\ndirect\n0.014885 0.490192 0.499049 Mn\n0.519188 0.742135 0.745736 Mn\n0.026146 0.264284 0.754452 Mn\n0.485174 0.490103 0.998961 Mn\n0.981087 0.742007 0.245818 Mn\n0.473951 0.264217 0.254568 Mn\n0.663530 0.506956 0.169400 O\n0.189582 0.479503 0.322435 O\n0.836510 0.507003 0.669424 O\n0.310451 0.479367 0.822457 O\n0.161513 0.705681 0.081853 F\n0.667216 0.300512 0.414074 F\n0.338472 0.705672 0.581831 F\n0.832702 0.300578 0.914169 F\n0.300919 0.215243 0.085797 F\n0.825098 0.771653 0.418806 F\n0.198930 0.215286 0.585785 F\n0.674642 0.771550 0.918843 F\n0.753832 0.022073 0.192031 F\n0.270400 0.001989 0.316223 F\n0.746149 0.021962 0.692053 F\n0.229625 0.002035 0.816234 F\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Mn",
"O",
"F"
],
"chemical_system": "F-Mn-O",
"density": 3.9016981520300935,
"density_atomic": 0.08315944046830598,
"volume": 264.55204455571965,
"volume_molar": 7.241680230274252,
"formula_full": "Mn6 O4 F12",
"formula_reduced": "Mn3(OF3)2",
"formula_anonymous": "A2B3C6",
"energy": -151.21883372000002,
"energy_per_atom": -6.873583350909092,
"energy_above_hull": null,
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"energy_uncorrected": -132.91883372,
"band_gap": 0.8081,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:16.484000Z",
"spacegroup": 7
},
{
"id": "mp-758725",
"created_at": "2022-09-04T14:41:20.030259Z",
"structure_string": "Li4 Co6 O12\n1.0\n2.438986 4.223196 0.000000\n-2.438986 4.223196 0.000000\n0.000000 2.844893 9.715862\nLi Co O\n4 6 12\ndirect\n0.586784 0.419262 0.243503 Li\n0.084115 0.253024 0.743391 Li\n0.253024 0.084115 0.243391 Li\n0.419262 0.586784 0.743503 Li\n0.331004 0.500569 0.001988 Co\n0.500569 0.331004 0.501988 Co\n0.998861 0.164794 0.002016 Co\n0.164794 0.998861 0.502016 Co\n0.670343 0.835475 0.993643 Co\n0.835475 0.670343 0.493643 Co\n0.956488 0.468309 0.102848 O\n0.206344 0.363251 0.396485 O\n0.798865 0.313810 0.602706 O\n0.363251 0.206344 0.896485 O\n0.625873 0.129271 0.102899 O\n0.868645 0.039355 0.395246 O\n0.468309 0.956488 0.602848 O\n0.039355 0.868645 0.895246 O\n0.313810 0.798865 0.102706 O\n0.129271 0.625873 0.602899 O\n0.529803 0.701368 0.396856 O\n0.701368 0.529803 0.896856 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Li",
"Co",
"O"
],
"chemical_system": "Co-Li-O",
"density": 4.756763484391267,
"density_atomic": 0.10991597140751795,
"volume": 200.15289605578886,
"volume_molar": 5.478858698043678,
"formula_full": "Li4 Co6 O12",
"formula_reduced": "Li2(CoO2)3",
"formula_anonymous": "A2B3C6",
"energy": -144.36967177,
"energy_per_atom": -6.562257807727272,
"energy_above_hull": null,
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"energy_uncorrected": -126.29767177,
"band_gap": 1.1551999999999998,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:16.895000Z",
"spacegroup": 9
},
{
"id": "mp-767276",
"created_at": "2022-09-04T14:41:20.030647Z",
"structure_string": "Li5 Fe5 Si7 O24\n1.0\n7.853033 0.000000 0.000000\n-0.074281 7.954332 0.000000\n-0.249101 -0.187808 9.775040\nLi Fe Si O\n5 5 7 24\ndirect\n0.432336 0.305128 0.749921 Li\n0.491957 0.819668 0.207081 Li\n0.821727 0.474854 0.284142 Li\n0.727203 0.995823 0.992838 Li\n0.011519 0.336894 0.029079 Li\n0.121499 0.668444 0.231904 Fe\n0.375614 0.169216 0.016437 Fe\n0.661309 0.119996 0.289652 Fe\n0.833419 0.623065 0.974205 Fe\n0.871572 0.324559 0.713996 Fe\n0.078605 0.096217 0.242523 Si\n0.162082 0.373287 0.469433 Si\n0.329995 0.874759 0.767206 Si\n0.421333 0.594209 0.993945 Si\n0.564923 0.430808 0.503067 Si\n0.620307 0.824706 0.539445 Si\n0.927095 0.915924 0.751983 Si\n0.052975 0.357184 0.604256 O\n0.093463 0.532073 0.382929 O\n0.111458 0.898481 0.263511 O\n0.153574 0.197669 0.378136 O\n0.127670 0.874996 0.718983 O\n0.168236 0.173064 0.105218 O\n0.321910 0.647668 0.133116 O\n0.361920 0.396910 0.523200 O\n0.360037 0.709222 0.863143 O\n0.402820 0.394383 0.946752 O\n0.384197 0.054779 0.843848 O\n0.455482 0.859049 0.635470 O\n0.540402 0.052846 0.123993 O\n0.607923 0.937290 0.400627 O\n0.609614 0.629956 0.479161 O\n0.639801 0.340099 0.364928 O\n0.614163 0.649747 0.043750 O\n0.644039 0.360864 0.646289 O\n0.803422 0.849259 0.621887 O\n0.876387 0.138711 0.210739 O\n0.866792 0.832232 0.895565 O\n0.888915 0.110818 0.786946 O\n0.907695 0.441301 0.876815 O\n0.945809 0.553140 0.135684 O\n",
"nsites": 41,
"nelements": 4,
"elements": [
"Li",
"Fe",
"Si",
"O"
],
"chemical_system": "Fe-Li-O-Si",
"density": 2.432633082934346,
"density_atomic": 0.06714662326339695,
"volume": 610.6040483848125,
"volume_molar": 8.96864275121754,
"formula_full": "Li5 Fe5 Si7 O24",
"formula_reduced": "Li5Fe5Si7O24",
"formula_anonymous": "A5B5C7D24",
"energy": -313.82758624,
"energy_per_atom": -7.654331371707317,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:20.229000Z",
"spacegroup": 1
},
{
"id": "mp-1177450",
"created_at": "2022-09-04T14:41:20.035484Z",
"structure_string": "Li4 Cr1 P2 O8\n1.0\n4.848531 0.379542 -0.159276\n-1.192129 5.379851 0.137638\n-0.377798 -0.952861 5.988184\nLi Cr P O\n4 1 2 8\ndirect\n0.155288 0.297241 0.567152 Li\n0.328785 0.559789 0.170969 Li\n0.671862 0.440303 0.829195 Li\n0.844622 0.702610 0.432809 Li\n0.000546 0.000106 0.000178 Cr\n0.377748 0.791708 0.708928 P\n0.622042 0.208276 0.291003 P\n0.265425 0.602013 0.862170 O\n0.258623 0.684303 0.466508 O\n0.295078 0.184079 0.262107 O\n0.280998 0.046618 0.772666 O\n0.718926 0.953475 0.227280 O\n0.704614 0.815830 0.737581 O\n0.741156 0.315415 0.533476 O\n0.734287 0.398233 0.137980 O\n",
"nsites": 15,
"nelements": 4,
"elements": [
"Li",
"Cr",
"P",
"O"
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