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{
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"results": [
{
"id": "mp-1111159",
"created_at": "2022-09-04T14:42:51.834739Z",
"structure_string": "K3 Ta1 Br6\n1.0\n0.000000 5.732869 5.732869\n5.732869 0.000000 5.732869\n5.732869 5.732869 0.000000\nK Ta Br\n3 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Ta\n0.771071 0.228929 0.228929 Br\n0.228929 0.228929 0.771071 Br\n0.228929 0.771071 0.771071 Br\n0.228929 0.771071 0.228929 Br\n0.771071 0.228929 0.771071 Br\n0.771071 0.771071 0.228929 Br\n",
"nsites": 10,
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"elements": [
"K",
"Ta",
"Br"
],
"chemical_system": "Br-K-Ta",
"density": 3.426861838843616,
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"volume": 376.8305025751456,
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"formula_full": "K3 Ta1 Br6",
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"spacegroup": 225
},
{
"id": "mp-626276",
"created_at": "2022-09-04T14:42:51.859490Z",
"structure_string": "Mn4 H4 O8\n1.0\n4.608037 0.000000 0.000000\n0.000000 10.255186 0.000000\n0.000000 0.000000 3.054390\nMn H O\n4 4 8\ndirect\n0.536375 0.638647 0.250000 Mn\n0.963625 0.138647 0.250000 Mn\n0.468946 0.351123 0.750000 Mn\n0.031054 0.851123 0.750000 Mn\n0.914119 0.400876 0.250000 H\n0.585881 0.900876 0.250000 H\n0.093908 0.570960 0.750000 H\n0.406092 0.070960 0.750000 H\n0.231963 0.295930 0.250000 O\n0.268037 0.795930 0.250000 O\n0.771044 0.697369 0.750000 O\n0.728956 0.197369 0.750000 O\n0.712302 0.436912 0.250000 O\n0.787698 0.936912 0.250000 O\n0.301423 0.546813 0.750000 O\n0.198577 0.046813 0.750000 O\n",
"nsites": 16,
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"elements": [
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"H",
"O"
],
"chemical_system": "H-Mn-O",
"density": 4.047018520805928,
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"volume": 144.33909847010628,
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"formula_full": "Mn4 H4 O8",
"formula_reduced": "MnHO2",
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"updated_at": "2021-11-28T01:36:01.022000Z",
"spacegroup": 26
},
{
"id": "mp-1175125",
"created_at": "2022-09-04T14:42:51.863983Z",
"structure_string": "Li14 Mn8 Co2 O24\n1.0\n0.150081 -0.099148 5.023321\n8.857555 0.239032 -0.613125\n-2.151040 9.655852 -0.353667\nLi Mn Co O\n14 8 2 24\ndirect\n0.000006 0.333311 0.999999 Li\n0.500010 0.833363 0.999998 Li\n0.369010 0.375599 0.248827 Li\n0.869017 0.875624 0.248816 Li\n0.630974 0.291039 0.751182 Li\n0.130980 0.791064 0.751170 Li\n0.877110 0.208265 0.248708 Li\n0.377074 0.708284 0.248728 Li\n0.122928 0.458396 0.751273 Li\n0.622891 0.958415 0.751291 Li\n0.379081 0.040020 0.243682 Li\n0.879070 0.540011 0.243690 Li\n0.120913 0.126638 0.756311 Li\n0.620925 0.626647 0.756302 Li\n0.998314 0.999360 0.000064 Mn\n0.501690 0.167301 0.999937 Mn\n0.750585 0.416966 0.499518 Mn\n0.749415 0.749692 0.500486 Mn\n0.498308 0.499346 0.000069 Mn\n0.001696 0.667318 0.999933 Mn\n0.250787 0.916962 0.499646 Mn\n0.249206 0.249698 0.500357 Mn\n0.249995 0.583339 0.499997 Co\n0.749996 0.083338 0.499996 Co\n0.690299 0.036123 0.109032 O\n0.190291 0.536121 0.109032 O\n0.809703 0.130557 0.890974 O\n0.309709 0.630558 0.890975 O\n0.442820 0.426817 0.615637 O\n0.942751 0.926808 0.615632 O\n0.557233 0.239859 0.384366 O\n0.057167 0.739850 0.384362 O\n0.655896 0.358493 0.110032 O\n0.155889 0.858527 0.110015 O\n0.344107 0.308146 0.889981 O\n0.844099 0.808179 0.889965 O\n0.197751 0.174661 0.112767 O\n0.697748 0.674659 0.112766 O\n0.802263 0.492001 0.887233 O\n0.302263 0.991997 0.887231 O\n0.450391 0.089618 0.616504 O\n0.950372 0.589617 0.616448 O\n0.049623 0.077038 0.383502 O\n0.549641 0.577036 0.383557 O\n0.941733 0.253812 0.618551 O\n0.441731 0.753817 0.618552 O\n0.058268 0.412852 0.381451 O\n0.558265 0.912856 0.381453 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
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"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 3.9859652387337303,
"density_atomic": 0.11094467287739901,
"volume": 432.6480826442481,
"volume_molar": 5.428057610891199,
"formula_full": "Li14 Mn8 Co2 O24",
"formula_reduced": "Li7Mn4CoO12",
"formula_anonymous": "AB4C7D12",
"energy": -332.45040459,
"energy_per_atom": -6.926050095625,
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"energy_uncorrected": -299.34240459,
"band_gap": 0.5983,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:35:54.651000Z",
"spacegroup": 2
},
{
"id": "mp-1227921",
"created_at": "2022-09-04T14:42:51.883558Z",
"structure_string": "Ca12 Sc4 Fe4 Si12 O48\n1.0\n-6.110301 6.110301 6.110301\n6.110301 -6.110301 6.110301\n6.110301 6.110301 -6.110301\nCa Sc Fe Si O\n12 4 4 12 48\ndirect\n0.123934 0.373934 0.750000 Ca\n0.376066 0.126066 0.250000 Ca\n0.250000 0.376066 0.126066 Ca\n0.750000 0.123934 0.373934 Ca\n0.126066 0.250000 0.376066 Ca\n0.373934 0.750000 0.123934 Ca\n0.876066 0.626066 0.250000 Ca\n0.623934 0.873934 0.750000 Ca\n0.750000 0.623934 0.873934 Ca\n0.250000 0.876066 0.626066 Ca\n0.873934 0.750000 0.623934 Ca\n0.626066 0.250000 0.876066 Ca\n0.500000 0.500000 0.000000 Sc\n0.000000 0.500000 0.500000 Sc\n0.000000 0.000000 0.000000 Sc\n0.500000 0.000000 0.500000 Sc\n0.000000 0.500000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.000000 0.000000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.876630 0.126630 0.750000 Si\n0.623370 0.373370 0.250000 Si\n0.250000 0.623370 0.373370 Si\n0.750000 0.876630 0.126630 Si\n0.373370 0.250000 0.623370 Si\n0.126630 0.750000 0.876630 Si\n0.123370 0.873370 0.250000 Si\n0.376630 0.626630 0.750000 Si\n0.750000 0.376630 0.626630 Si\n0.250000 0.123370 0.873370 Si\n0.626630 0.750000 0.376630 Si\n0.873370 0.250000 0.123370 Si\n0.801252 0.510260 0.392470 O\n0.617790 0.408782 0.107530 O\n0.698748 0.091218 0.709008 O\n0.882210 0.989740 0.790992 O\n0.709008 0.698748 0.091218 O\n0.790992 0.882210 0.989740 O\n0.392470 0.801252 0.510260 O\n0.107530 0.617790 0.408782 O\n0.989740 0.790992 0.882210 O\n0.091218 0.709008 0.698748 O\n0.408782 0.107530 0.617790 O\n0.510260 0.392470 0.801252 O\n0.198748 0.489740 0.607530 O\n0.382210 0.591218 0.892470 O\n0.301252 0.908782 0.290992 O\n0.117790 0.010260 0.209008 O\n0.290992 0.301252 0.908782 O\n0.209008 0.117790 0.010260 O\n0.607530 0.198748 0.489740 O\n0.892470 0.382210 0.591218 O\n0.010260 0.209008 0.117790 O\n0.908782 0.290992 0.301252 O\n0.591218 0.892470 0.382210 O\n0.489740 0.607530 0.198748 O\n0.298598 0.490976 0.384289 O\n0.201402 0.585691 0.192378 O\n0.606687 0.914309 0.115711 O\n0.893313 0.009024 0.307622 O\n0.009024 0.307622 0.893313 O\n0.914309 0.115711 0.606687 O\n0.585691 0.192378 0.201402 O\n0.490976 0.384289 0.298598 O\n0.192378 0.201402 0.585691 O\n0.384289 0.298598 0.490976 O\n0.307622 0.893313 0.009024 O\n0.115711 0.606687 0.914309 O\n0.701402 0.509024 0.615711 O\n0.798598 0.414309 0.807622 O\n0.393313 0.085691 0.884289 O\n0.106687 0.990976 0.692378 O\n0.990976 0.692378 0.106687 O\n0.085691 0.884289 0.393313 O\n0.414309 0.807622 0.798598 O\n0.509024 0.615711 0.701402 O\n0.807622 0.798598 0.414309 O\n0.615711 0.701402 0.509024 O\n0.692378 0.106687 0.990976 O\n0.884289 0.393313 0.085691 O\n",
"nsites": 80,
"nelements": 5,
"elements": [
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"Sc",
"Fe",
"Si",
"O"
],
"chemical_system": "Ca-Fe-O-Sc-Si",
"density": 3.619644801644333,
"density_atomic": 0.08766821860910953,
"volume": 912.5313741881744,
"volume_molar": 6.869240479096771,
"formula_full": "Ca12 Sc4 Fe4 Si12 O48",
"formula_reduced": "Ca3ScFe(SiO4)3",
"formula_anonymous": "ABC3D3E12",
"energy": -649.95184517,
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"updated_at": "2021-11-28T01:35:57.793000Z",
"spacegroup": 206
},
{
"id": "mp-764789",
"created_at": "2022-09-04T14:42:51.886338Z",
"structure_string": "Li4 Mn8 O4 F12\n1.0\n6.276208 -0.000630 -0.003975\n-0.000627 6.278484 -0.008584\n-0.005700 -0.012315 8.981504\nLi Mn O F\n4 8 4 12\ndirect\n0.251713 0.510835 0.249849 Li\n0.489222 0.251437 0.999536 Li\n0.509440 0.748679 0.499815 Li\n0.748687 0.490141 0.749616 Li\n0.750853 0.014994 0.733774 Mn\n0.258321 0.774850 0.885591 Mn\n0.743289 0.225682 0.385300 Mn\n0.775362 0.742054 0.135780 Mn\n0.013494 0.250990 0.983850 Mn\n0.983651 0.750364 0.483194 Mn\n0.251652 0.985564 0.232927 Mn\n0.225657 0.257662 0.634684 Mn\n0.033174 0.744299 0.258193 O\n0.255157 0.033047 0.007777 O\n0.743392 0.967168 0.507830 O\n0.967059 0.255856 0.757596 O\n0.008893 0.261235 0.241906 F\n0.261374 0.990337 0.491988 F\n0.737400 0.008251 0.993641 F\n0.991898 0.736924 0.743150 F\n0.261852 0.496947 0.012997 F\n0.502867 0.261505 0.762947 F\n0.497314 0.737821 0.262950 F\n0.737753 0.502931 0.513061 F\n0.255226 0.517858 0.492887 F\n0.518520 0.744656 0.743012 F\n0.482571 0.255840 0.243187 F\n0.744210 0.482071 0.992958 F\n",
"nsites": 28,
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"elements": [
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"F"
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"volume": 353.9159980411212,
"volume_molar": 7.611899847926844,
"formula_full": "Li4 Mn8 O4 F12",
"formula_reduced": "LiMn2OF3",
"formula_anonymous": "ABC2D3",
"energy": -198.01036085,
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"updated_at": "2021-11-28T01:35:53.388000Z",
"spacegroup": 78
},
{
"id": "mp-21706",
"created_at": "2022-09-04T14:42:51.895800Z",
"structure_string": "Gd4 Al12 Pb8 O32\n1.0\n9.578349 0.000000 0.000000\n0.000000 9.578349 0.000000\n0.000000 0.000000 9.578349\nGd Al Pb O\n4 12 8 32\ndirect\n0.250000 0.750000 0.250000 Gd\n0.750000 0.250000 0.250000 Gd\n0.750000 0.750000 0.750000 Gd\n0.250000 0.250000 0.750000 Gd\n0.500000 0.000000 0.250000 Al\n0.750000 0.500000 0.000000 Al\n0.250000 0.500000 0.000000 Al\n0.000000 0.250000 0.500000 Al\n0.000000 0.750000 0.500000 Al\n0.500000 0.000000 0.750000 Al\n0.000000 0.500000 0.250000 Al\n0.750000 0.000000 0.500000 Al\n0.250000 0.000000 0.500000 Al\n0.500000 0.250000 0.000000 Al\n0.500000 0.750000 0.000000 Al\n0.000000 0.500000 0.750000 Al\n0.366504 0.366504 0.366504 Pb\n0.866504 0.133496 0.866504 Pb\n0.133496 0.866504 0.866504 Pb\n0.866504 0.866504 0.133496 Pb\n0.366504 0.633496 0.633496 Pb\n0.633496 0.633496 0.366504 Pb\n0.633496 0.366504 0.633496 Pb\n0.133496 0.133496 0.133496 Pb\n0.514161 0.157590 0.157590 O\n0.514161 0.842410 0.842410 O\n0.157590 0.157590 0.514161 O\n0.842410 0.157590 0.485839 O\n0.157590 0.514161 0.157590 O\n0.842410 0.485839 0.157590 O\n0.014161 0.657590 0.342410 O\n0.014161 0.342410 0.657590 O\n0.985839 0.657590 0.657590 O\n0.342410 0.657590 0.014161 O\n0.657590 0.985839 0.657590 O\n0.657590 0.014161 0.342410 O\n0.657590 0.342410 0.014161 O\n0.342410 0.014161 0.657590 O\n0.657590 0.657590 0.985839 O\n0.342410 0.342410 0.985839 O\n0.342410 0.985839 0.342410 O\n0.842410 0.514161 0.842410 O\n0.157590 0.485839 0.842410 O\n0.157590 0.842410 0.485839 O\n0.842410 0.842410 0.514161 O\n0.485839 0.842410 0.157590 O\n0.485839 0.157590 0.842410 O\n0.985839 0.342410 0.342410 O\n0.611579 0.611579 0.611579 O\n0.111579 0.888421 0.111579 O\n0.111579 0.111579 0.888421 O\n0.888421 0.111579 0.111579 O\n0.388421 0.388421 0.611579 O\n0.611579 0.388421 0.388421 O\n0.388421 0.611579 0.388421 O\n0.888421 0.888421 0.888421 O\n",
"nsites": 56,
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"elements": [
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"O"
],
"chemical_system": "Al-Gd-O-Pb",
"density": 5.900108502162565,
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"volume": 878.7634218258203,
"volume_molar": 9.450066108882762,
"formula_full": "Gd4 Al12 Pb8 O32",
"formula_reduced": "GdAl3(PbO4)2",
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"updated_at": "2021-11-28T01:35:55.296000Z",
"spacegroup": 224
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{
"id": "mp-21063",
"created_at": "2022-09-04T14:42:51.898410Z",
"structure_string": "U4 S3\n1.0\n5.414897 0.000000 0.000000\n0.000000 5.414897 0.000000\n0.000000 0.000000 5.414897\nU S\n4 3\ndirect\n0.500000 0.000000 0.500000 U\n0.500000 0.500000 0.000000 U\n0.000000 0.000000 0.000000 U\n0.000000 0.500000 0.500000 U\n0.000000 0.500000 0.000000 S\n0.500000 0.000000 0.000000 S\n0.000000 0.000000 0.500000 S\n",
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"elements": [
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{
"id": "mp-864761",
"created_at": "2022-09-04T14:42:51.906693Z",
"structure_string": "Ta2 Mn1 Os1\n1.0\n0.000000 3.139209 3.139209\n3.139209 0.000000 3.139209\n3.139209 3.139209 0.000000\nTa Mn Os\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Ta\n0.750000 0.750000 0.750000 Ta\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Os\n",
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"volume": 61.871506125240224,
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"formula_full": "Ta2 Mn1 Os1",
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{
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{
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