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{
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"results": [
{
"id": "mp-756248",
"created_at": "2022-09-04T14:47:58.030825Z",
"structure_string": "Na4 Li8 Fe4 P4 C4 O28\n1.0\n0.212579 0.030172 5.108763\n8.813856 6.834657 0.469237\n-8.489643 6.395587 -0.380833\nNa Li Fe P C O\n4 8 4 4 4 28\ndirect\n0.265326 0.379767 0.119243 Na\n0.265385 0.879779 0.619330 Na\n0.734930 0.620190 0.880775 Na\n0.734674 0.120226 0.380711 Na\n0.776914 0.145016 0.055571 Li\n0.776950 0.644922 0.555537 Li\n0.222904 0.854653 0.944257 Li\n0.222921 0.354800 0.444352 Li\n0.263169 0.156644 0.872767 Li\n0.262876 0.656793 0.372791 Li\n0.736640 0.843295 0.127215 Li\n0.737004 0.343271 0.627260 Li\n0.787496 0.053406 0.714153 Fe\n0.212977 0.446553 0.785879 Fe\n0.787397 0.553657 0.214312 Fe\n0.212530 0.946719 0.285770 Fe\n0.723837 0.329898 0.918638 P\n0.723536 0.829956 0.418589 P\n0.276284 0.670122 0.081445 P\n0.276402 0.170135 0.581421 P\n0.687836 0.406949 0.364473 C\n0.687923 0.906949 0.864407 C\n0.312101 0.593023 0.635527 C\n0.312009 0.093022 0.135509 C\n0.384831 0.165687 0.069251 O\n0.384847 0.665680 0.569208 O\n0.614987 0.834238 0.930600 O\n0.615028 0.334246 0.430730 O\n0.933299 0.417731 0.347252 O\n0.933403 0.917637 0.847116 O\n0.066680 0.582276 0.652844 O\n0.066561 0.082307 0.152848 O\n0.510297 0.473106 0.312952 O\n0.510478 0.973237 0.812962 O\n0.489723 0.526888 0.687041 O\n0.489543 0.026805 0.186992 O\n0.844724 0.192078 0.891569 O\n0.844470 0.692143 0.391592 O\n0.155258 0.807907 0.108476 O\n0.155408 0.307933 0.608505 O\n0.793416 0.389551 0.065032 O\n0.793357 0.889593 0.564949 O\n0.206778 0.610517 0.935042 O\n0.206739 0.110571 0.435008 O\n0.419204 0.328379 0.895241 O\n0.418922 0.828452 0.395273 O\n0.580900 0.671658 0.104852 O\n0.581016 0.171673 0.604786 O\n0.165182 0.600519 0.171726 O\n0.165365 0.100505 0.671679 O\n0.834932 0.399465 0.828315 O\n0.834632 0.899469 0.328231 O\n",
"nsites": 52,
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"elements": [
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"Li",
"Fe",
"P",
"C",
"O"
],
"chemical_system": "C-Fe-Li-Na-O-P",
"density": 2.8210627533768733,
"density_atomic": 0.08916331368696886,
"volume": 583.199500442072,
"volume_molar": 6.754056697738154,
"formula_full": "Na4 Li8 Fe4 P4 C4 O28",
"formula_reduced": "NaLi2FePCO7",
"formula_anonymous": "ABCDE2F7",
"energy": -372.42636083,
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"updated_at": "2021-11-28T01:38:13.674000Z",
"spacegroup": 2
},
{
"id": "mp-867145",
"created_at": "2022-09-04T14:47:58.030469Z",
"structure_string": "Li1 Ho2 Ga1\n1.0\n0.000000 3.588670 3.588670\n3.588670 0.000000 3.588670\n3.588670 3.588670 0.000000\nLi Ho Ga\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Li\n0.250000 0.250000 0.250000 Ho\n0.750000 0.750000 0.750000 Ho\n0.500000 0.500000 0.500000 Ga\n",
"nsites": 4,
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"elements": [
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"Ga"
],
"chemical_system": "Ga-Ho-Li",
"density": 7.303068988597372,
"density_atomic": 0.04327423739384929,
"volume": 92.43374905940072,
"volume_molar": 13.916226195255717,
"formula_full": "Li1 Ho2 Ga1",
"formula_reduced": "LiHo2Ga",
"formula_anonymous": "ABC2",
"energy": -15.35580433,
"energy_per_atom": -3.8389510825,
"energy_above_hull": null,
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"energy_uncorrected": -15.35580433,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:38:21.338000Z",
"spacegroup": 225
},
{
"id": "mp-771988",
"created_at": "2022-09-04T14:47:57.934176Z",
"structure_string": "Mn3 Co3 P6 O24\n1.0\n7.278049 -4.300370 0.000000\n7.278049 4.300370 0.000000\n4.737096 0.000000 7.001650\nMn Co P O\n3 3 6 24\ndirect\n0.358089 0.358089 0.358089 Mn\n0.141777 0.141777 0.141777 Mn\n0.642623 0.642623 0.642623 Mn\n0.997439 0.997439 0.997439 Co\n0.856760 0.856760 0.856760 Co\n0.500715 0.500715 0.500715 Co\n0.455094 0.750251 0.042791 P\n0.750251 0.042791 0.455094 P\n0.042791 0.455094 0.750251 P\n0.959866 0.541760 0.251169 P\n0.251169 0.959866 0.541760 P\n0.541760 0.251169 0.959866 P\n0.688815 0.883519 0.488999 O\n0.883519 0.488999 0.688815 O\n0.488999 0.688815 0.883519 O\n0.252733 0.908353 0.061427 O\n0.611812 0.813444 0.012293 O\n0.439451 0.585998 0.243762 O\n0.908353 0.061427 0.252733 O\n0.585998 0.243762 0.439451 O\n0.992629 0.384926 0.186293 O\n0.243762 0.439451 0.585998 O\n0.942951 0.742239 0.093327 O\n0.186293 0.992629 0.384926 O\n0.813444 0.012293 0.611812 O\n0.061427 0.252733 0.908353 O\n0.760777 0.554374 0.413834 O\n0.012293 0.611812 0.813444 O\n0.413834 0.760777 0.554374 O\n0.093327 0.942951 0.742239 O\n0.554374 0.413834 0.760777 O\n0.384926 0.186293 0.992629 O\n0.742239 0.093327 0.942951 O\n0.502433 0.317772 0.119481 O\n0.119481 0.502433 0.317772 O\n0.317772 0.119481 0.502433 O\n",
"nsites": 36,
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"elements": [
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],
"chemical_system": "Co-Mn-O-P",
"density": 3.4532410242324842,
"density_atomic": 0.08213935894001716,
"volume": 438.2795344956278,
"volume_molar": 7.331614024888739,
"formula_full": "Mn3 Co3 P6 O24",
"formula_reduced": "MnCo(PO4)2",
"formula_anonymous": "ABC2D8",
"energy": -278.66896186,
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"updated_at": "2021-11-28T01:38:25.590000Z",
"spacegroup": 146
},
{
"id": "mp-1112470",
"created_at": "2022-09-04T14:47:57.946579Z",
"structure_string": "K2 Ga1 Ag1 Br6\n1.0\n0.000000 5.410677 5.410677\n5.410677 0.000000 5.410677\n5.410677 5.410677 0.000000\nK Ga Ag Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.500000 Ag\n0.760820 0.239180 0.239180 Br\n0.239180 0.239180 0.760820 Br\n0.239180 0.760820 0.760820 Br\n0.239180 0.760820 0.239180 Br\n0.760820 0.239180 0.760820 Br\n0.760820 0.760820 0.239180 Br\n",
"nsites": 10,
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"elements": [
"K",
"Ga",
"Ag",
"Br"
],
"chemical_system": "Ag-Br-Ga-K",
"density": 3.8536897192378468,
"density_atomic": 0.031565682083224446,
"volume": 316.79974390017986,
"volume_molar": 19.078126504988347,
"formula_full": "K2 Ga1 Ag1 Br6",
"formula_reduced": "K2GaAgBr6",
"formula_anonymous": "ABC2D6",
"energy": -31.572084360000005,
"energy_per_atom": -3.1572084360000003,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:38:19.917000Z",
"spacegroup": 225
},
{
"id": "mp-1184159",
"created_at": "2022-09-04T14:47:57.951851Z",
"structure_string": "Er1 Hf1 Ru2\n1.0\n0.000000 3.302770 3.302770\n3.302770 0.000000 3.302770\n3.302770 3.302770 0.000000\nEr Hf Ru\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Er\n0.000000 0.000000 0.000000 Hf\n0.250000 0.250000 0.250000 Ru\n0.750000 0.750000 0.750000 Ru\n",
"nsites": 4,
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"elements": [
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],
"chemical_system": "Er-Hf-Ru",
"density": 12.62631702763478,
"density_atomic": 0.05551303891633406,
"volume": 72.05514376592788,
"volume_molar": 10.848155456011355,
"formula_full": "Er1 Hf1 Ru2",
"formula_reduced": "ErHfRu2",
"formula_anonymous": "ABC2",
"energy": -35.4932239,
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"updated_at": "2021-11-28T01:38:23.274000Z",
"spacegroup": 225
},
{
"id": "mp-1175526",
"created_at": "2022-09-04T14:47:57.956571Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.890210 0.000000 0.000000\n-1.546515 6.470998 0.000000\n-1.387554 -0.370921 7.557618\nLi Mn Co O\n9 2 5 16\ndirect\n0.749769 0.241255 0.759129 Li\n0.378738 0.876244 0.627417 Li\n0.129746 0.632507 0.878542 Li\n0.500000 0.000000 0.000000 Li\n0.870254 0.367493 0.121458 Li\n0.250231 0.758745 0.240871 Li\n0.621262 0.123756 0.372583 Li\n0.000000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Li\n0.878385 0.876607 0.628309 Mn\n0.121615 0.123393 0.371691 Mn\n0.500000 0.500000 0.500000 Co\n0.748510 0.755140 0.241092 Co\n0.367342 0.369221 0.122294 Co\n0.632658 0.630779 0.877706 Co\n0.251490 0.244860 0.758908 Co\n0.698051 0.926564 0.799156 O\n0.337192 0.556909 0.686099 O\n0.089889 0.319618 0.934063 O\n0.443044 0.681894 0.064658 O\n0.830878 0.059781 0.202292 O\n0.183361 0.413549 0.318999 O\n0.587903 0.807399 0.441298 O\n0.944429 0.167144 0.561595 O\n0.816639 0.586451 0.681001 O\n0.412097 0.192601 0.558702 O\n0.169122 0.940219 0.797708 O\n0.556956 0.318106 0.935342 O\n0.910111 0.680382 0.065937 O\n0.301949 0.073436 0.200844 O\n0.662808 0.443091 0.313901 O\n0.055571 0.832856 0.438405 O\n",
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],
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"density_atomic": 0.11108693832711511,
"volume": 288.0626694901821,
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"formula_full": "Li9 Mn2 Co5 O16",
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"spacegroup": 2
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{
"id": "mp-1206571",
"created_at": "2022-09-04T14:47:57.969585Z",
"structure_string": "Sm2 Zn1 Sb3\n1.0\n11.377852 0.000000 0.000000\n0.000000 11.377852 0.000000\n0.000000 0.000000 39.681067\nSm Zn Sb\n2 1 3\ndirect\n0.500000 0.500000 0.241689 Sm\n0.500000 0.500000 0.758311 Sm\n0.500000 0.500000 0.500000 Zn\n0.500000 0.500000 0.690666 Sb\n0.500000 0.500000 0.309334 Sb\n0.500000 0.500000 0.000000 Sb\n",
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"formula_full": "Sm2 Zn1 Sb3",
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{
"id": "mp-972088",
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"structure_string": "Zr3 Zn1\n1.0\n-2.150482 2.150482 4.513350\n2.150482 -2.150482 4.513350\n2.150482 2.150482 -4.513350\nZr Zn\n3 1\ndirect\n0.750000 0.250000 0.500000 Zr\n0.250000 0.750000 0.500000 Zr\n0.500000 0.500000 0.000000 Zr\n0.000000 0.000000 0.000000 Zn\n",
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{
"id": "mp-22292",
"created_at": "2022-09-04T14:47:57.987843Z",
"structure_string": "Eu2 Cu2 Sb2\n1.0\n2.264026 -3.921408 0.000000\n2.264026 3.921408 0.000000\n0.000000 0.000000 8.613718\nEu Cu Sb\n2 2 2\ndirect\n0.000000 0.000000 0.000000 Eu\n0.000000 0.000000 0.500000 Eu\n0.333333 0.666667 0.750000 Cu\n0.666667 0.333333 0.250000 Cu\n0.666667 0.333333 0.750000 Sb\n0.333333 0.666667 0.250000 Sb\n",
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"formula_full": "Eu2 Cu2 Sb2",
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{
"id": "mp-1187916",
"created_at": "2022-09-04T14:47:57.996946Z",
"structure_string": "Zn1 In1 Pd2\n1.0\n0.000000 3.197377 3.197377\n3.197377 0.000000 3.197377\n3.197377 3.197377 0.000000\nZn In Pd\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.500000 In\n0.250000 0.250000 0.250000 Pd\n0.750000 0.750000 0.750000 Pd\n",
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"formula_full": "Zn1 In1 Pd2",
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{
"id": "mp-1078505",
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"structure_string": "Dy2 Sn6\n1.0\n2.205971 -11.073051 0.000000\n2.205971 11.073051 0.000000\n0.000000 0.000000 4.452267\nDy Sn\n2 6\ndirect\n0.483147 0.516853 0.500000 Dy\n0.213238 0.786762 0.000000 Dy\n0.100136 0.899864 0.500000 Sn\n0.728478 0.271522 0.500000 Sn\n0.864196 0.135804 0.500000 Sn\n0.974418 0.025582 0.000000 Sn\n0.363156 0.636844 0.000000 Sn\n0.599231 0.400769 0.000000 Sn\n",
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{
"id": "mp-777443",
"created_at": "2022-09-04T14:47:58.003077Z",
"structure_string": "Li6 Fe3 F18\n1.0\n4.337630 7.611624 0.000000\n-4.337630 7.611624 0.000000\n0.000000 0.063477 4.507585\nLi Fe F\n6 3 18\ndirect\n0.007158 0.341026 0.994858 Li\n0.992842 0.658974 0.005142 Li\n0.658974 0.992842 0.005142 Li\n0.651149 0.348851 0.000000 Li\n0.341026 0.007158 0.994858 Li\n0.348851 0.651149 0.000000 Li\n0.666913 0.666913 0.505759 Fe\n0.000000 0.000000 0.000000 Fe\n0.333087 0.333087 0.494241 Fe\n0.894428 0.208006 0.781428 F\n0.871633 0.563389 0.746140 F\n0.772591 0.462449 0.269901 F\n0.772361 0.772361 0.255397 F\n0.896660 0.896660 0.782954 F\n0.561939 0.561939 0.757941 F\n0.791994 0.105572 0.218572 F\n0.462449 0.772591 0.269901 F\n0.563389 0.871633 0.746140 F\n0.436611 0.128367 0.253860 F\n0.537551 0.227409 0.730099 F\n0.208006 0.894428 0.781428 F\n0.103340 0.103340 0.217046 F\n0.227639 0.227639 0.744603 F\n0.438061 0.438061 0.242059 F\n0.227409 0.537551 0.730099 F\n0.128367 0.436611 0.253860 F\n0.105572 0.791994 0.218572 F\n",
"nsites": 27,
"nelements": 3,
"elements": [
"Li",
"Fe",
"F"
],
"chemical_system": "F-Fe-Li",
"density": 3.074800455602224,
"density_atomic": 0.09071101213821638,
"volume": 297.64853641871065,
"volume_molar": 6.638819938227636,
"formula_full": "Li6 Fe3 F18",
"formula_reduced": "Li2FeF6",
"formula_anonymous": "AB2C6",
"energy": -141.36655092,
"energy_per_atom": -5.235798182222222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -126.28255092,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0001135,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:28.454000Z",
"spacegroup": 12
}
]
}