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{
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{
"id": "mp-974799",
"created_at": "2022-09-04T14:39:30.522306Z",
"structure_string": "Rb3 Sr1\n1.0\n6.828638 0.000000 0.000000\n0.000000 6.828638 0.000000\n0.000000 0.000000 6.828638\nRb Sr\n3 1\ndirect\n0.500000 0.000000 0.000000 Rb\n0.000000 0.500000 0.000000 Rb\n0.000000 0.000000 0.500000 Rb\n0.500000 0.500000 0.500000 Sr\n",
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{
"id": "mp-755971",
"created_at": "2022-09-04T14:39:30.553436Z",
"structure_string": "Li2 Mn3 Te1 O8\n1.0\n6.238711 0.077650 0.055369\n3.186597 5.365180 0.054373\n3.186978 1.839442 5.039163\nLi Mn Te O\n2 3 1 8\ndirect\n0.139670 0.139678 0.139674 Li\n0.860325 0.860324 0.860327 Li\n0.999989 0.499998 0.500008 Mn\n0.500010 0.000008 0.499991 Mn\n0.500027 0.499984 0.999996 Mn\n0.499998 0.500001 0.500000 Te\n0.273409 0.273372 0.273401 O\n0.274256 0.274247 0.722783 O\n0.274242 0.722802 0.274243 O\n0.722775 0.274250 0.274261 O\n0.277220 0.725752 0.725741 O\n0.725753 0.277200 0.725758 O\n0.725738 0.725755 0.277218 O\n0.726586 0.726630 0.726601 O\n",
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"formula_full": "Li2 Mn3 Te1 O8",
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{
"id": "mp-818598",
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"structure_string": "Ta2 Ni1 N6 F12\n1.0\n0.000000 6.485726 6.485726\n6.485726 0.000000 6.485726\n6.485726 6.485726 0.000000\nTa Ni N F\n2 1 6 12\ndirect\n0.750000 0.750000 0.750000 Ta\n0.250000 0.250000 0.250000 Ta\n0.500000 0.500000 0.500000 Ni\n0.656313 0.656313 0.343687 N\n0.343687 0.656313 0.343687 N\n0.656313 0.343687 0.343687 N\n0.343687 0.343687 0.656313 N\n0.656313 0.343687 0.656313 N\n0.343687 0.656313 0.656313 N\n0.898396 0.898396 0.601604 F\n0.601604 0.898396 0.601604 F\n0.898396 0.601604 0.601604 F\n0.601604 0.601604 0.898396 F\n0.898396 0.601604 0.898396 F\n0.601604 0.898396 0.898396 F\n0.101604 0.101604 0.398396 F\n0.398396 0.101604 0.398396 F\n0.101604 0.398396 0.398396 F\n0.398396 0.398396 0.101604 F\n0.101604 0.398396 0.101604 F\n0.398396 0.101604 0.101604 F\n",
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{
"id": "mp-1194573",
"created_at": "2022-09-04T14:39:30.720598Z",
"structure_string": "K1 Fe1 H24 C14 N8\n1.0\n-4.660015 -4.660015 6.394265\n-4.660015 4.660015 -6.394265\n4.660015 -4.660015 -6.394265\nK Fe H C N\n1 1 24 14 8\ndirect\n0.000000 0.000000 0.000000 K\n0.000000 0.500000 0.500000 Fe\n0.398177 0.684918 0.981386 H\n0.601823 0.583209 0.286741 H\n0.296467 0.981386 0.583209 H\n0.703533 0.286741 0.684918 H\n0.601823 0.315082 0.018614 H\n0.398177 0.416791 0.713259 H\n0.703533 0.018614 0.416791 H\n0.296467 0.713259 0.315082 H\n0.558034 0.918829 0.106755 H\n0.441966 0.548721 0.360795 H\n0.187927 0.106755 0.548721 H\n0.812073 0.360795 0.918829 H\n0.441966 0.081171 0.893245 H\n0.558034 0.451279 0.639205 H\n0.812073 0.893245 0.451279 H\n0.187927 0.639205 0.081171 H\n0.666655 0.793671 0.141068 H\n0.333345 0.474413 0.127016 H\n0.347397 0.141068 0.474413 H\n0.652603 0.127016 0.793671 H\n0.333345 0.206329 0.858932 H\n0.666655 0.525587 0.872985 H\n0.652603 0.858932 0.525587 H\n0.347397 0.872985 0.206329 H\n0.962953 0.626451 0.336502 C\n0.037047 0.373549 0.663498 C\n0.710051 0.336502 0.373549 C\n0.289949 0.663498 0.626451 C\n0.000000 0.348602 0.348602 C\n0.000000 0.651398 0.651398 C\n0.532966 0.789866 0.108159 C\n0.467034 0.575193 0.256901 C\n0.318293 0.108159 0.575193 C\n0.681707 0.256901 0.789866 C\n0.467034 0.210134 0.891841 C\n0.532966 0.424807 0.743099 C\n0.681707 0.891841 0.424807 C\n0.318293 0.743099 0.210134 C\n0.000000 0.256457 0.256457 N\n0.000000 0.743543 0.743543 N\n0.941487 0.704742 0.236745 N\n0.058513 0.295258 0.763255 N\n0.532003 0.236745 0.295258 N\n0.467997 0.763255 0.704742 N\n0.500000 0.750000 0.250000 N\n0.500000 0.250000 0.750000 N\n",
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{
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"created_at": "2022-09-04T14:39:30.325612Z",
"structure_string": "Tb14 Ag51\n1.0\n6.417715 -11.115808 0.000000\n6.417715 11.115808 0.000000\n0.000000 0.000000 9.432628\nTb Ag\n14 51\ndirect\n0.133342 0.661274 0.500000 Tb\n0.527932 0.866658 0.500000 Tb\n0.338726 0.472068 0.500000 Tb\n0.197957 0.005006 0.500000 Tb\n0.807049 0.802043 0.500000 Tb\n0.994994 0.192951 0.500000 Tb\n0.779903 0.060035 0.000000 Tb\n0.280132 0.220097 0.000000 Tb\n0.939965 0.719868 0.000000 Tb\n0.549389 0.614905 0.000000 Tb\n0.065516 0.450611 0.000000 Tb\n0.385095 0.934484 0.000000 Tb\n0.666667 0.333333 0.692482 Tb\n0.666667 0.333333 0.307518 Tb\n0.770657 0.998197 0.667170 Ag\n0.227539 0.229343 0.667170 Ag\n0.001803 0.772461 0.667170 Ag\n0.561924 0.668674 0.666800 Ag\n0.106750 0.438076 0.666800 Ag\n0.331326 0.893250 0.666800 Ag\n0.561924 0.668674 0.333200 Ag\n0.106750 0.438076 0.333200 Ag\n0.331326 0.893250 0.333200 Ag\n0.770657 0.998197 0.332830 Ag\n0.227539 0.229343 0.332830 Ag\n0.001803 0.772461 0.332830 Ag\n0.159453 0.710616 0.847674 Ag\n0.551164 0.840547 0.847674 Ag\n0.289384 0.448836 0.847674 Ag\n0.170664 0.953321 0.848520 Ag\n0.782657 0.829336 0.848520 Ag\n0.046679 0.217343 0.848520 Ag\n0.170664 0.953321 0.151480 Ag\n0.782657 0.829336 0.151480 Ag\n0.046679 0.217343 0.151480 Ag\n0.159453 0.710616 0.152326 Ag\n0.551164 0.840547 0.152326 Ag\n0.289384 0.448836 0.152326 Ag\n0.725130 0.154199 0.500000 Ag\n0.429069 0.274870 0.500000 Ag\n0.845801 0.570931 0.500000 Ag\n0.606402 0.511656 0.500000 Ag\n0.905254 0.393598 0.500000 Ag\n0.488344 0.094746 0.500000 Ag\n0.333333 0.666667 0.000000 Ag\n0.000000 0.000000 0.000000 Ag\n0.859142 0.255465 0.759081 Ag\n0.396323 0.140858 0.759081 Ag\n0.744535 0.603677 0.759081 Ag\n0.477747 0.407844 0.768969 Ag\n0.930097 0.522253 0.768969 Ag\n0.592156 0.069903 0.768969 Ag\n0.477747 0.407844 0.231031 Ag\n0.930097 0.522253 0.231031 Ag\n0.592156 0.069903 0.231031 Ag\n0.859142 0.255465 0.240919 Ag\n0.396323 0.140858 0.240919 Ag\n0.744535 0.603677 0.240919 Ag\n0.333333 0.666667 0.696970 Ag\n0.000000 0.000000 0.697653 Ag\n0.000000 0.000000 0.302347 Ag\n0.333333 0.666667 0.303030 Ag\n0.796840 0.341389 0.000000 Ag\n0.544549 0.203160 0.000000 Ag\n0.658611 0.455451 0.000000 Ag\n",
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"nelements": 2,
"elements": [
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],
"chemical_system": "Ag-Tb",
"density": 9.533069024661904,
"density_atomic": 0.04829800477382323,
"volume": 1345.811287741414,
"volume_molar": 12.468715401808703,
"formula_full": "Tb14 Ag51",
"formula_reduced": "Tb14Ag51",
"formula_anonymous": "A14B51",
"energy": -225.39427886,
"energy_per_atom": -3.467604290153846,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -225.39427886,
"band_gap": 0.0,
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"total_magnetization": 0.4026308,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.843000Z",
"spacegroup": 174
},
{
"id": "mp-1233438",
"created_at": "2022-09-04T14:39:30.397995Z",
"structure_string": "Yb4 Mg1 Ru4 O14\n1.0\n6.368532 0.003459 3.684268\n2.126609 6.008216 3.683389\n0.006222 0.003326 7.357759\nYb Mg Ru O\n4 1 4 14\ndirect\n0.500162 0.000096 0.500185 Yb\n0.999889 0.499887 0.500365 Yb\n0.500353 0.499897 0.999885 Yb\n0.500152 0.499575 0.500164 Yb\n0.123641 0.125825 0.123615 Mg\n0.991384 0.525912 0.991399 Ru\n0.524486 0.991891 0.991965 Ru\n0.991982 0.991918 0.524429 Ru\n0.991185 0.991451 0.991201 Ru\n0.624563 0.625191 0.624556 O\n0.375224 0.375005 0.375203 O\n0.324946 0.925241 0.924368 O\n0.072186 0.678488 0.677921 O\n0.923976 0.325946 0.923959 O\n0.924398 0.925246 0.324937 O\n0.324617 0.325142 0.924730 O\n0.323936 0.925519 0.323953 O\n0.924753 0.325119 0.324608 O\n0.677893 0.678485 0.072212 O\n0.072621 0.071885 0.677325 O\n0.677298 0.071885 0.072646 O\n0.678568 0.072205 0.678584 O\n0.072158 0.677822 0.072158 O\n",
"nsites": 23,
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"elements": [
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],
"chemical_system": "Mg-O-Ru-Yb",
"density": 7.938382846564225,
"density_atomic": 0.0817661507303289,
"volume": 281.2899934088347,
"volume_molar": 7.365077976902063,
"formula_full": "Yb4 Mg1 Ru4 O14",
"formula_reduced": "Yb4Mg(Ru2O7)2",
"formula_anonymous": "AB4C4D14",
"energy": -165.93006182,
"energy_per_atom": -7.214350513913043,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:34.688000Z",
"spacegroup": 216
}
]
}