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{
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{
"id": "mp-867342",
"created_at": "2022-09-04T14:44:55.509706Z",
"structure_string": "Li3 Ge1\n1.0\n0.000000 3.113727 3.113727\n3.113727 0.000000 3.113727\n3.113727 3.113727 0.000000\nLi Ge\n3 1\ndirect\n0.250000 0.250000 0.250000 Li\n0.750000 0.750000 0.750000 Li\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Ge\n",
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{
"id": "mp-1368706",
"created_at": "2022-09-04T14:46:35.365424Z",
"structure_string": "Li2 Fe2 Si6 O16\n1.0\n7.102275 0.000000 0.000000\n-1.006275 7.616455 0.000000\n-2.510902 -3.995770 6.118084\nLi Fe Si O\n2 2 6 16\ndirect\n0.125077 0.987180 0.266056 Li\n0.874923 0.012820 0.733944 Li\n0.642010 0.761185 0.457489 Fe\n0.357990 0.238815 0.542511 Fe\n0.705258 0.211437 0.227584 Si\n0.795216 0.293945 0.850672 Si\n0.761440 0.643828 0.151192 Si\n0.238560 0.356172 0.848808 Si\n0.204784 0.706055 0.149328 Si\n0.294742 0.788563 0.772416 Si\n0.808194 0.167043 0.100201 O\n0.740953 0.703223 0.309355 O\n0.449640 0.272536 0.081600 O\n0.339813 0.815719 0.289779 O\n0.954990 0.757250 0.088603 O\n0.751587 0.004037 0.461362 O\n0.813839 0.395828 0.269126 O\n0.715775 0.531613 0.735384 O\n0.284225 0.468387 0.264616 O\n0.186161 0.604172 0.730874 O\n0.248413 0.995963 0.538638 O\n0.045010 0.242750 0.911397 O\n0.660187 0.184281 0.710221 O\n0.550360 0.727464 0.918400 O\n0.259047 0.296777 0.690645 O\n0.191806 0.832957 0.899799 O\n",
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"elements": [
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"Si",
"O"
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"formula_full": "Li2 Fe2 Si6 O16",
"formula_reduced": "LiFeSi3O8",
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"updated_at": "2021-11-28T01:37:40.450000Z",
"spacegroup": 2
},
{
"id": "mp-1120792",
"created_at": "2022-09-04T14:42:40.000773Z",
"structure_string": "K6 Bi4 I18\n1.0\n7.279102 4.261451 0.000000\n-7.279102 4.261451 0.000000\n0.000000 2.896102 21.572188\nK Bi I\n6 4 18\ndirect\n0.986852 0.013148 0.250000 K\n0.693533 0.343544 0.557234 K\n0.013148 0.986852 0.750000 K\n0.343544 0.693533 0.057234 K\n0.306467 0.656456 0.442766 K\n0.656456 0.306467 0.942766 K\n0.632155 0.301712 0.156917 Bi\n0.367845 0.698288 0.843083 Bi\n0.301712 0.632155 0.656917 Bi\n0.698288 0.367845 0.343083 Bi\n0.614316 0.776661 0.559199 I\n0.385684 0.223339 0.440801 I\n0.504002 0.992120 0.279660 I\n0.235382 0.904343 0.918812 I\n0.904343 0.235382 0.418812 I\n0.776661 0.614316 0.059199 I\n0.764618 0.095657 0.081188 I\n0.264598 0.105312 0.108178 I\n0.495998 0.007880 0.720340 I\n0.007880 0.495998 0.220340 I\n0.095657 0.764618 0.581188 I\n0.992120 0.504002 0.779660 I\n0.497184 0.502816 0.250000 I\n0.894688 0.735402 0.391822 I\n0.105312 0.264598 0.608178 I\n0.735402 0.894688 0.891822 I\n0.502816 0.497184 0.750000 I\n0.223339 0.385684 0.940801 I\n",
"nsites": 28,
"nelements": 3,
"elements": [
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"Bi",
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],
"chemical_system": "Bi-I-K",
"density": 4.162508963659432,
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"volume": 1338.3185459723773,
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"formula_full": "K6 Bi4 I18",
"formula_reduced": "K3Bi2I9",
"formula_anonymous": "A2B3C9",
"energy": -81.60860484,
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"spacegroup": 15
},
{
"id": "mp-1094247",
"created_at": "2022-09-04T14:39:37.299405Z",
"structure_string": "Mg1 Sn1\n1.0\n5.021736 -1.695767 0.000000\n5.021736 1.695767 0.000000\n4.449100 0.000000 2.880792\nMg Sn\n1 1\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Sn\n",
"nsites": 2,
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"elements": [
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],
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"density": 4.840260468164398,
"density_atomic": 0.04076317849795152,
"volume": 49.06388740270847,
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"formula_full": "Mg1 Sn1",
"formula_reduced": "MgSn",
"formula_anonymous": "AB",
"energy": -5.8288313,
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"updated_at": "2021-11-28T01:34:25.475000Z",
"spacegroup": 166
},
{
"id": "mp-1021396",
"created_at": "2022-09-04T14:44:04.746181Z",
"structure_string": "Mg12 Sn2 Mo2\n1.0\n5.078563 0.000000 0.000000\n0.000000 5.978722 0.000000\n0.000000 0.000000 10.853331\nMg Sn Mo\n12 2 2\ndirect\n0.500000 0.251518 0.417655 Mg\n0.500000 0.748482 0.417655 Mg\n0.000000 0.736153 0.084633 Mg\n0.000000 0.263847 0.084633 Mg\n0.000000 0.000000 0.334994 Mg\n0.000000 0.500000 0.324157 Mg\n0.500000 0.751518 0.917655 Mg\n0.500000 0.248482 0.917655 Mg\n0.000000 0.236153 0.584633 Mg\n0.000000 0.763847 0.584633 Mg\n0.000000 0.500000 0.834994 Mg\n0.000000 0.000000 0.824157 Mg\n0.500000 0.000000 0.168072 Sn\n0.500000 0.500000 0.668072 Sn\n0.500000 0.500000 0.168198 Mo\n0.500000 0.000000 0.668198 Mo\n",
"nsites": 16,
"nelements": 3,
"elements": [
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],
"chemical_system": "Mg-Mo-Sn",
"density": 3.6328545913137824,
"density_atomic": 0.0485520677253979,
"volume": 329.54312245758996,
"volume_molar": 12.403469187059525,
"formula_full": "Mg12 Sn2 Mo2",
"formula_reduced": "Mg6SnMo",
"formula_anonymous": "ABC6",
"energy": -46.62999086,
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"updated_at": "2021-11-28T01:36:25.446000Z",
"spacegroup": 38
},
{
"id": "mp-1209826",
"created_at": "2022-09-04T14:44:02.198758Z",
"structure_string": "Rb3 Br1 F12\n1.0\n4.844211 4.867152 0.000000\n-4.844211 4.867152 0.000000\n0.000000 0.556705 7.490195\nRb Br F\n3 1 12\ndirect\n0.000000 0.000000 0.500000 Rb\n0.000000 0.500000 0.000000 Rb\n0.500000 0.000000 0.000000 Rb\n0.000000 0.000000 0.000000 Br\n0.490118 0.638176 0.207825 F\n0.509882 0.361824 0.792175 F\n0.637988 0.088174 0.314489 F\n0.361824 0.509882 0.792175 F\n0.362012 0.911826 0.685511 F\n0.638176 0.490118 0.207825 F\n0.206317 0.387875 0.323730 F\n0.911826 0.362012 0.685511 F\n0.793683 0.612125 0.676270 F\n0.088174 0.637988 0.314489 F\n0.612125 0.793683 0.676270 F\n0.387875 0.206317 0.323730 F\n",
"nsites": 16,
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"elements": [
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"Br",
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],
"chemical_system": "Br-F-Rb",
"density": 2.6529496943103927,
"density_atomic": 0.045300072995764995,
"volume": 353.2003138603288,
"volume_molar": 13.293887540894243,
"formula_full": "Rb3 Br1 F12",
"formula_reduced": "Rb3BrF12",
"formula_anonymous": "AB3C12",
"energy": -46.62887574,
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"updated_at": "2021-11-28T01:36:24.931000Z",
"spacegroup": 12
},
{
"id": "mp-1017272",
"created_at": "2022-09-04T14:43:07.734555Z",
"structure_string": "Hf2 Mg12 B2\n1.0\n4.801029 0.000000 0.000000\n0.000000 5.644033 0.000000\n0.000000 0.000000 11.458628\nHf Mg B\n2 12 2\ndirect\n0.500000 0.500000 0.183162 Hf\n0.500000 0.000000 0.683162 Hf\n0.500000 0.249808 0.433650 Mg\n0.500000 0.750192 0.433650 Mg\n0.000000 0.750149 0.078177 Mg\n0.000000 0.249851 0.078177 Mg\n0.000000 0.000000 0.302948 Mg\n0.000000 0.500000 0.336322 Mg\n0.500000 0.749808 0.933650 Mg\n0.500000 0.250192 0.933650 Mg\n0.000000 0.250149 0.578177 Mg\n0.000000 0.749851 0.578177 Mg\n0.000000 0.500000 0.802948 Mg\n0.000000 0.000000 0.836322 Mg\n0.500000 0.000000 0.153909 B\n0.500000 0.500000 0.653909 B\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "B-Hf-Mg",
"density": 3.584571120050052,
"density_atomic": 0.05153039702476275,
"volume": 310.49634630820435,
"volume_molar": 11.686579393335705,
"formula_full": "Hf2 Mg12 B2",
"formula_reduced": "HfMg6B",
"formula_anonymous": "ABC6",
"energy": -46.62785911,
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"updated_at": "2021-11-28T01:36:04.445000Z",
"spacegroup": 38
},
{
"id": "mp-1384538",
"created_at": "2022-09-04T14:39:18.147858Z",
"structure_string": "Li1 Mn3 O4 F2\n1.0\n-4.927384 0.000000 0.000000\n2.316799 4.737765 0.000000\n-0.078709 -2.660213 -4.675826\nLi Mn O F\n1 3 4 2\ndirect\n0.062329 0.843803 0.377729 Li\n0.852807 0.151814 0.555096 Mn\n0.681766 0.353686 0.964032 Mn\n0.347796 0.669648 0.035270 Mn\n0.617296 0.066559 0.810192 O\n0.704390 0.510878 0.241448 O\n0.051700 0.272215 0.239873 O\n0.976685 0.779664 0.752618 O\n0.279432 0.434282 0.748359 F\n0.425799 0.917450 0.275381 F\n",
"nsites": 10,
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"elements": [
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"O",
"F"
],
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"volume": 109.15616415479228,
"volume_molar": 6.573537853618256,
"formula_full": "Li1 Mn3 O4 F2",
"formula_reduced": "LiMn3(O2F)2",
"formula_anonymous": "AB2C3D4",
"energy": -29.14170541,
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"spacegroup": 1
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{
"id": "mp-569174",
"created_at": "2022-09-04T14:41:12.663606Z",
"structure_string": "Li16 Mg8 Si8\n1.0\n0.000000 6.353931 6.353931\n6.353931 0.000000 6.353931\n6.353931 6.353931 0.000000\nLi Mg Si\n16 8 8\ndirect\n0.874377 0.874377 0.874377 Li\n0.376870 0.874377 0.874377 Li\n0.250000 0.250000 0.250000 Li\n0.874377 0.874377 0.376870 Li\n0.623130 0.125623 0.125623 Li\n0.219035 0.219035 0.780965 Li\n0.125623 0.125623 0.125623 Li\n0.219035 0.780965 0.780965 Li\n0.780965 0.219035 0.219035 Li\n0.125623 0.125623 0.623130 Li\n0.780965 0.219035 0.780965 Li\n0.219035 0.780965 0.219035 Li\n0.750000 0.750000 0.750000 Li\n0.780965 0.780965 0.219035 Li\n0.125623 0.623130 0.125623 Li\n0.874377 0.376870 0.874377 Li\n0.374266 0.374266 0.374266 Mg\n0.625734 0.122797 0.625734 Mg\n0.625734 0.625734 0.122797 Mg\n0.625734 0.625734 0.625734 Mg\n0.374266 0.374266 0.877203 Mg\n0.877203 0.374266 0.374266 Mg\n0.374266 0.877203 0.374266 Mg\n0.122797 0.625734 0.625734 Mg\n0.500000 0.500000 0.000000 Si\n0.000000 0.500000 0.500000 Si\n0.500000 0.500000 0.500000 Si\n0.000000 0.000000 0.000000 Si\n0.000000 0.500000 0.000000 Si\n0.500000 0.000000 0.500000 Si\n0.500000 0.000000 0.000000 Si\n0.000000 0.000000 0.500000 Si\n",
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"elements": [
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"density": 1.7159908177251926,
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"volume": 513.0473853566838,
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"formula_full": "Li16 Mg8 Si8",
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"energy": -93.25159202,
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{
"id": "mp-1236405",
"created_at": "2022-09-04T14:43:03.142954Z",
"structure_string": "Cs7 Li1 Au5 O2\n1.0\n5.714227 0.001810 -1.733826\n-1.457108 9.037243 -4.795299\n0.167394 -0.150708 10.801167\nCs Li Au O\n7 1 5 2\ndirect\n0.826648 0.614323 0.654065 Cs\n0.502804 0.785258 0.005273 Cs\n0.826598 0.039736 0.654091 Cs\n0.153961 0.345134 0.309409 Cs\n0.154018 0.964298 0.309387 Cs\n0.502782 0.220019 0.005318 Cs\n0.979435 0.479044 0.958086 Cs\n0.200219 0.692993 0.385938 Li\n0.649727 0.651795 0.303557 Au\n0.330932 0.832108 0.664249 Au\n0.989524 0.989102 0.978370 Au\n0.351195 0.351103 0.702208 Au\n0.695959 0.197012 0.394030 Au\n0.991025 0.791993 0.981744 O\n0.991007 0.189830 0.981775 O\n",
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"elements": [
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],
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"volume": 555.9211035813431,
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"formula_full": "Cs7 Li1 Au5 O2",
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{
"id": "mp-1224870",
"created_at": "2022-09-04T14:44:10.531986Z",
"structure_string": "Ga5 Ag13\n1.0\n2.974301 0.000000 0.000000\n0.041282 7.898725 0.000000\n0.015570 0.011863 13.481961\nGa Ag\n5 13\ndirect\n0.749857 0.000108 0.333494 Ga\n0.250370 0.999879 0.667343 Ga\n0.248929 0.500685 0.166504 Ga\n0.999155 0.000289 0.999265 Ga\n0.998998 0.499985 0.500080 Ga\n0.253161 0.669407 0.987909 Ag\n0.251549 0.165018 0.484042 Ag\n0.252673 0.647336 0.671393 Ag\n0.252225 0.143872 0.175544 Ag\n0.252909 0.185254 0.840645 Ag\n0.253209 0.689979 0.340295 Ag\n0.747882 0.834900 0.514715 Ag\n0.747292 0.332047 0.018183 Ag\n0.747810 0.859579 0.824603 Ag\n0.748638 0.356097 0.324975 Ag\n0.747417 0.306304 0.657280 Ag\n0.748305 0.809179 0.160358 Ag\n0.749621 0.500080 0.833373 Ag\n",
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"volume": 316.7342129178045,
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"formation_energy_per_atom": null,
"energy_uncorrected": -52.44795099000001,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0035555,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:26.864000Z",
"spacegroup": 1
},
{
"id": "mp-1185973",
"created_at": "2022-09-04T14:45:29.065703Z",
"structure_string": "Mg2 Sn2\n1.0\n1.654306 5.675901 0.000000\n-1.654306 5.675901 0.000000\n0.000000 1.509212 5.179040\nMg Sn\n2 2\ndirect\n0.374429 0.374429 0.791431 Mg\n0.625571 0.625571 0.208569 Mg\n0.119042 0.119042 0.720300 Sn\n0.880958 0.880958 0.279700 Sn\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Mg",
"Sn"
],
"chemical_system": "Mg-Sn",
"density": 4.883495208284374,
"density_atomic": 0.04112728812395507,
"volume": 97.2590263657611,
"volume_molar": 14.642688673879116,
"formula_full": "Mg2 Sn2",
"formula_reduced": "MgSn",
"formula_anonymous": "AB",
"energy": -11.65474789,
"energy_per_atom": -2.9136869725,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -11.65474789,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.01e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:56.976000Z",
"spacegroup": 12
}
]
}