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{
"id": "oqmd-675986",
"created_at": "2022-09-04T15:52:18.409272Z",
"updated_at": "2022-09-04T15:52:18.409305Z",
"structure_string": "Rb2 Na6 Mo4 H36 O34\n1.0\n9.233187 0.000000 0.000000\n-4.616593 7.996174 0.000000\n0.000000 0.000000 12.009291\nH Mo Na O Rb\n36 4 6 34 2\ndirect\n0.321497 0.080516 0.039243 H\n0.919484 0.240981 0.039243 H\n0.759019 0.678503 0.039243 H\n0.090502 0.317757 0.100200 H\n0.682243 0.772745 0.100200 H\n0.227255 0.909498 0.100200 H\n0.368988 0.419175 0.184126 H\n0.050188 0.631012 0.184126 H\n0.580825 0.949812 0.184126 H\n0.368988 0.419175 0.315874 H\n0.050188 0.631012 0.315874 H\n0.580825 0.949812 0.315874 H\n0.090502 0.317757 0.399800 H\n0.682243 0.772745 0.399800 H\n0.227255 0.909498 0.399800 H\n0.321497 0.080516 0.460757 H\n0.919484 0.240981 0.460757 H\n0.759019 0.678503 0.460757 H\n0.240981 0.321497 0.539243 H\n0.080516 0.759019 0.539243 H\n0.678503 0.919484 0.539243 H\n0.772745 0.090502 0.600200 H\n0.317757 0.227255 0.600200 H\n0.909498 0.682243 0.600200 H\n0.419175 0.050188 0.684126 H\n0.949812 0.368988 0.684126 H\n0.631012 0.580825 0.684126 H\n0.419175 0.050188 0.815874 H\n0.949812 0.368988 0.815874 H\n0.631012 0.580825 0.815874 H\n0.772745 0.090502 0.899800 H\n0.317757 0.227255 0.899800 H\n0.909498 0.682243 0.899800 H\n0.240981 0.321497 0.960757 H\n0.080516 0.759019 0.960757 H\n0.678503 0.919484 0.960757 H\n0.333333 0.666667 0.024919 Mo\n0.333333 0.666667 0.475081 Mo\n0.666667 0.333333 0.524919 Mo\n0.666667 0.333333 0.975081 Mo\n0.451305 0.160153 0.250000 Na\n0.839847 0.291152 0.250000 Na\n0.708848 0.548695 0.250000 Na\n0.291152 0.451305 0.750000 Na\n0.160153 0.708848 0.750000 Na\n0.548695 0.839847 0.750000 Na\n0.289420 0.464408 0.072867 O\n0.174989 0.710580 0.072867 O\n0.535592 0.825011 0.072867 O\n0.261752 0.029333 0.109334 O\n0.970667 0.232419 0.109334 O\n0.767581 0.738248 0.109334 O\n0.666667 0.333333 0.121308 O\n0.608224 0.023759 0.250000 O\n0.415535 0.391776 0.250000 O\n0.976241 0.584465 0.250000 O\n0.666667 0.333333 0.378692 O\n0.261752 0.029333 0.390666 O\n0.970667 0.232419 0.390666 O\n0.767581 0.738248 0.390666 O\n0.289420 0.464408 0.427133 O\n0.174989 0.710580 0.427133 O\n0.535592 0.825011 0.427133 O\n0.464408 0.174989 0.572867 O\n0.825011 0.289420 0.572867 O\n0.710580 0.535592 0.572867 O\n0.232419 0.261752 0.609334 O\n0.029333 0.767581 0.609334 O\n0.738248 0.970667 0.609334 O\n0.333333 0.666667 0.621308 O\n0.023759 0.415535 0.750000 O\n0.584465 0.608224 0.750000 O\n0.391776 0.976241 0.750000 O\n0.333333 0.666667 0.878692 O\n0.232419 0.261752 0.890666 O\n0.029333 0.767581 0.890666 O\n0.738248 0.970667 0.890666 O\n0.464408 0.174989 0.927133 O\n0.825011 0.289420 0.927133 O\n0.710580 0.535592 0.927133 O\n0.000000 0.000000 0.250000 Rb\n0.000000 0.000000 0.750000 Rb\n",
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"elements": [
"H",
"Mo",
"Na",
"O",
"Rb"
],
"chemical_system": "H-Mo-Na-O-Rb",
"density": 2.38392194011505,
"density_atomic": 0.09248315064429771,
"volume": 886.6479940263142,
"volume_molar": 6.511608566583052,
"formula_full": "Rb2 Na6 Mo4 H36 O34",
"formula_reduced": "RbNa3Mo2H18O17",
"formula_anonymous": "AB2C3D17E18",
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"spacegroup": 176
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{
"id": "oqmd-676601",
"created_at": "2022-09-04T15:52:17.846379Z",
"updated_at": "2022-09-04T15:52:17.846403Z",
"structure_string": "Mg32 Al36 Ag13\n1.0\n-7.244802 7.244802 7.244802\n7.244802 -7.244802 7.244802\n7.244802 7.244802 -7.244802\nAg Al Mg\n13 36 32\ndirect\n0.000000 0.000000 0.000000 Ag\n0.824493 0.315733 0.140226 Ag\n0.315733 0.491239 0.175507 Ag\n0.684267 0.859774 0.175507 Ag\n0.491239 0.175507 0.315733 Ag\n0.140226 0.824493 0.315733 Ag\n0.175507 0.315733 0.491239 Ag\n0.824493 0.684267 0.508761 Ag\n0.859774 0.175507 0.684267 Ag\n0.508761 0.824493 0.684267 Ag\n0.315733 0.140226 0.824493 Ag\n0.684267 0.508761 0.824493 Ag\n0.175507 0.684267 0.859774 Ag\n0.243276 0.594142 0.029093 Al\n0.434951 0.785816 0.029093 Al\n0.900988 0.157917 0.058905 Al\n0.157917 0.256929 0.099012 Al\n0.842083 0.941095 0.099012 Al\n0.256929 0.099012 0.157917 Al\n0.058905 0.900988 0.157917 Al\n0.649135 0.243276 0.214184 Al\n0.970907 0.565049 0.214184 Al\n0.214184 0.649135 0.243276 Al\n0.594142 0.029093 0.243276 Al\n0.099012 0.157917 0.256929 Al\n0.565049 0.594142 0.350865 Al\n0.756724 0.785816 0.350865 Al\n0.649135 0.434951 0.405858 Al\n0.970907 0.756724 0.405858 Al\n0.405858 0.649135 0.434951 Al\n0.785816 0.029093 0.434951 Al\n0.214184 0.970907 0.565049 Al\n0.594142 0.350865 0.565049 Al\n0.029093 0.243276 0.594142 Al\n0.350865 0.565049 0.594142 Al\n0.243276 0.214184 0.649135 Al\n0.434951 0.405858 0.649135 Al\n0.900988 0.842083 0.743071 Al\n0.405858 0.970907 0.756724 Al\n0.785816 0.350865 0.756724 Al\n0.029093 0.434951 0.785816 Al\n0.350865 0.756724 0.785816 Al\n0.941095 0.099012 0.842083 Al\n0.743071 0.900988 0.842083 Al\n0.157917 0.058905 0.900988 Al\n0.842083 0.743071 0.900988 Al\n0.099012 0.842083 0.941095 Al\n0.565049 0.214184 0.970907 Al\n0.756724 0.405858 0.970907 Al\n0.375519 0.000000 0.000000 Mg\n0.624481 0.000000 0.000000 Mg\n0.000000 0.375519 0.000000 Mg\n0.000000 0.624481 0.000000 Mg\n0.500000 0.596920 0.096920 Mg\n0.421452 0.305399 0.116053 Mg\n0.810654 0.694601 0.116053 Mg\n0.305399 0.883947 0.189346 Mg\n0.697778 0.500000 0.197778 Mg\n0.500000 0.802222 0.302222 Mg\n0.883947 0.189346 0.305399 Mg\n0.116053 0.421452 0.305399 Mg\n0.000000 0.000000 0.375519 Mg\n0.375519 0.375519 0.375519 Mg\n0.903080 0.500000 0.403080 Mg\n0.305399 0.116053 0.421452 Mg\n0.596920 0.096920 0.500000 Mg\n0.802222 0.302222 0.500000 Mg\n0.197778 0.697778 0.500000 Mg\n0.403080 0.903080 0.500000 Mg\n0.694601 0.883947 0.578548 Mg\n0.096920 0.500000 0.596920 Mg\n0.000000 0.000000 0.624481 Mg\n0.624481 0.624481 0.624481 Mg\n0.883947 0.578548 0.694601 Mg\n0.116053 0.810654 0.694601 Mg\n0.500000 0.197778 0.697778 Mg\n0.302222 0.500000 0.802222 Mg\n0.694601 0.116053 0.810654 Mg\n0.189346 0.305399 0.883947 Mg\n0.578548 0.694601 0.883947 Mg\n0.500000 0.403080 0.903080 Mg\n",
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"elements": [
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"formula_full": "Mg32 Al36 Ag13",
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"formation_energy": -0.079021612479425,
"spacegroup": 204
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{
"id": "oqmd-15643",
"created_at": "2022-09-04T14:53:10.505234Z",
"updated_at": "2022-09-04T14:53:10.505258Z",
"structure_string": "Ca19 Mg8 H54\n1.0\n-5.994754 5.994754 5.994754\n-5.994754 -5.994754 -5.994754\n5.994754 -5.994754 5.994754\nCa H Mg\n19 54 8\ndirect\n0.000000 0.000000 0.000000 Ca\n0.331380 0.331380 0.000000 Ca\n0.668620 0.668620 0.000000 Ca\n0.345644 0.687547 0.033192 Ca\n0.658096 0.345644 0.312452 Ca\n0.966808 0.654355 0.312452 Ca\n0.331380 0.000000 0.331380 Ca\n0.000000 0.331380 0.331380 Ca\n0.654355 0.687547 0.341903 Ca\n0.687547 0.033192 0.345644 Ca\n0.312452 0.658096 0.345644 Ca\n0.687547 0.341903 0.654355 Ca\n0.312452 0.966808 0.654355 Ca\n0.345644 0.312452 0.658096 Ca\n0.668620 0.000000 0.668620 Ca\n0.000000 0.668620 0.668620 Ca\n0.033192 0.345644 0.687547 Ca\n0.341903 0.654355 0.687547 Ca\n0.654355 0.312452 0.966808 Ca\n0.480661 0.199239 0.055122 H\n0.855882 0.574461 0.055122 H\n0.889313 0.171597 0.060911 H\n0.171598 0.282283 0.110686 H\n0.828403 0.939089 0.110686 H\n0.615060 0.500000 0.115061 H\n0.199239 0.718578 0.144118 H\n0.425539 0.944878 0.144118 H\n0.060911 0.889313 0.171597 H\n0.282283 0.110686 0.171598 H\n0.397102 0.577747 0.180645 H\n0.602898 0.783543 0.180645 H\n0.718578 0.144118 0.199239 H\n0.055122 0.480661 0.199239 H\n0.819355 0.397102 0.216458 H\n0.480661 0.425539 0.281422 H\n0.855882 0.800760 0.281422 H\n0.110686 0.171598 0.282283 H\n0.500000 0.884939 0.384939 H\n0.577747 0.180645 0.397102 H\n0.216458 0.819355 0.397102 H\n0.819355 0.602897 0.422253 H\n0.944878 0.144118 0.425539 H\n0.281422 0.480661 0.425539 H\n0.199239 0.055122 0.480661 H\n0.425539 0.281422 0.480661 H\n0.884939 0.384939 0.500000 H\n0.115061 0.615060 0.500000 H\n0.574461 0.718578 0.519339 H\n0.800760 0.944878 0.519339 H\n0.718578 0.519339 0.574461 H\n0.055122 0.855882 0.574461 H\n0.180645 0.397102 0.577747 H\n0.422253 0.819355 0.602897 H\n0.783543 0.180645 0.602898 H\n0.500000 0.115061 0.615060 H\n0.889313 0.828403 0.717717 H\n0.144118 0.199239 0.718578 H\n0.519339 0.574461 0.718578 H\n0.180645 0.602898 0.783543 H\n0.944878 0.519339 0.800760 H\n0.281422 0.855882 0.800760 H\n0.397102 0.216458 0.819355 H\n0.602897 0.422253 0.819355 H\n0.939089 0.110686 0.828403 H\n0.717717 0.889313 0.828403 H\n0.574461 0.055122 0.855882 H\n0.800760 0.281422 0.855882 H\n0.384939 0.500000 0.884939 H\n0.171597 0.060911 0.889313 H\n0.828403 0.717717 0.889313 H\n0.110686 0.828403 0.939089 H\n0.144118 0.425539 0.944878 H\n0.519339 0.800760 0.944878 H\n0.316790 0.000000 0.000000 Mg\n0.683209 0.000000 0.000000 Mg\n0.000000 0.316790 0.000000 Mg\n0.000000 0.683209 0.000000 Mg\n0.000000 0.000000 0.316790 Mg\n0.316790 0.316790 0.316790 Mg\n0.000000 0.000000 0.683209 Mg\n0.683209 0.683209 0.683209 Mg\n",
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{
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{
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