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{
"id": "mp-34493",
"created_at": "2022-09-04T14:46:57.292720Z",
"structure_string": "Mg6 Fe12 O24\n1.0\n-5.987834 0.000000 0.000000\n2.976552 5.210392 0.000000\n-0.017766 -0.105522 -14.641428\nMg Fe O\n6 12 24\ndirect\n0.837866 0.663041 0.959183 Mg\n0.164347 0.330238 0.667699 Mg\n0.666809 0.833238 0.166230 Mg\n0.334850 0.165190 0.834244 Mg\n0.835714 0.669923 0.333201 Mg\n0.000188 0.499655 0.499957 Mg\n0.502363 0.992631 0.621234 Fe\n0.830060 0.164773 0.834350 Fe\n0.499504 0.999497 0.997407 Fe\n0.335517 0.670055 0.833983 Fe\n0.172256 0.330702 0.290244 Fe\n0.501092 0.500525 0.500544 Fe\n0.999687 0.999584 0.500183 Fe\n0.164324 0.832892 0.166015 Fe\n0.827831 0.668629 0.711104 Fe\n0.667735 0.337666 0.165220 Fe\n0.497679 0.007279 0.377007 Fe\n0.162528 0.337623 0.040495 Fe\n0.655645 0.296909 0.917185 O\n0.502041 0.997549 0.753532 O\n0.202912 0.845227 0.916341 O\n0.652811 0.848403 0.915629 O\n0.003077 0.493386 0.756424 O\n0.325843 0.644939 0.580916 O\n0.482795 0.497295 0.755663 O\n0.176605 0.342797 0.421673 O\n0.165967 0.336628 0.910323 O\n0.850836 0.162341 0.577811 O\n0.999750 0.014808 0.755295 O\n0.319823 0.168041 0.577976 O\n0.679637 0.832280 0.421763 O\n0.001312 0.987877 0.245640 O\n0.149957 0.837987 0.422019 O\n0.837087 0.660820 0.094864 O\n0.821701 0.657797 0.579619 O\n0.518082 0.505679 0.245633 O\n0.998991 0.509076 0.244881 O\n0.673272 0.353825 0.418927 O\n0.340523 0.153641 0.082556 O\n0.806117 0.156119 0.081988 O\n0.495410 0.003016 0.243490 O\n0.339455 0.690417 0.081549 O\n",
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"formula_full": "Mg6 Fe12 O24",
"formula_reduced": "Mg(FeO2)2",
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"updated_at": "2021-11-28T01:37:50.768000Z",
"spacegroup": 1
},
{
"id": "mp-1112027",
"created_at": "2022-09-04T14:46:57.296576Z",
"structure_string": "K2 Tl1 Hg1 Cl6\n1.0\n0.000000 5.437209 5.437209\n5.437209 0.000000 5.437209\n5.437209 5.437209 0.000000\nK Tl Hg Cl\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 Tl\n0.500000 0.500000 0.500000 Hg\n0.746179 0.253821 0.253821 Cl\n0.253821 0.253821 0.746179 Cl\n0.253821 0.746179 0.746179 Cl\n0.253821 0.746179 0.253821 Cl\n0.746179 0.253821 0.746179 Cl\n0.746179 0.746179 0.253821 Cl\n",
"nsites": 10,
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"elements": [
"K",
"Tl",
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],
"chemical_system": "Cl-Hg-K-Tl",
"density": 3.5944322784107166,
"density_atomic": 0.031105839231228626,
"volume": 321.4830477861059,
"volume_molar": 19.36016165721736,
"formula_full": "K2 Tl1 Hg1 Cl6",
"formula_reduced": "K2TlHgCl6",
"formula_anonymous": "ABC2D6",
"energy": -31.13848935,
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"updated_at": "2021-11-28T01:37:50.658000Z",
"spacegroup": 225
},
{
"id": "mp-14760",
"created_at": "2022-09-04T14:46:57.300132Z",
"structure_string": "Lu4 Al12 Pb8 O32\n1.0\n9.484304 0.000000 0.000000\n0.000000 9.484304 0.000000\n0.000000 0.000000 9.484304\nLu Al Pb O\n4 12 8 32\ndirect\n0.250000 0.750000 0.250000 Lu\n0.750000 0.250000 0.250000 Lu\n0.750000 0.750000 0.750000 Lu\n0.250000 0.250000 0.750000 Lu\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\n0.365534 0.365534 0.365534 Pb\n0.865534 0.134466 0.865534 Pb\n0.134466 0.865534 0.865534 Pb\n0.865534 0.865534 0.134466 Pb\n0.365534 0.634466 0.634466 Pb\n0.634466 0.634466 0.365534 Pb\n0.634466 0.365534 0.634466 Pb\n0.134466 0.134466 0.134466 Pb\n0.515901 0.160201 0.160201 O\n0.515901 0.839799 0.839799 O\n0.160201 0.160201 0.515901 O\n0.839799 0.160201 0.484099 O\n0.160201 0.515901 0.160201 O\n0.839799 0.484099 0.160201 O\n0.015901 0.660201 0.339799 O\n0.015901 0.339799 0.660201 O\n0.984099 0.660201 0.660201 O\n0.339799 0.660201 0.015901 O\n0.660201 0.984099 0.660201 O\n0.660201 0.015901 0.339799 O\n0.660201 0.339799 0.015901 O\n0.339799 0.015901 0.660201 O\n0.660201 0.660201 0.984099 O\n0.339799 0.339799 0.984099 O\n0.339799 0.984099 0.339799 O\n0.839799 0.515901 0.839799 O\n0.160201 0.484099 0.839799 O\n0.160201 0.839799 0.484099 O\n0.839799 0.839799 0.515901 O\n0.484099 0.839799 0.160201 O\n0.484099 0.160201 0.839799 O\n0.984099 0.339799 0.339799 O\n0.615122 0.615122 0.615122 O\n0.115122 0.884878 0.115122 O\n0.115122 0.115122 0.884878 O\n0.884878 0.115122 0.115122 O\n0.384878 0.384878 0.615122 O\n0.615122 0.384878 0.384878 O\n0.384878 0.615122 0.384878 O\n0.884878 0.884878 0.884878 O\n",
"nsites": 56,
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"elements": [
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"Al",
"Pb",
"O"
],
"chemical_system": "Al-Lu-O-Pb",
"density": 6.215306184595166,
"density_atomic": 0.0656404620068028,
"volume": 853.1323255189201,
"volume_molar": 9.17443384139478,
"formula_full": "Lu4 Al12 Pb8 O32",
"formula_reduced": "LuAl3(PbO4)2",
"formula_anonymous": "AB2C3D8",
"energy": -417.99796734,
"energy_per_atom": -7.464249416785714,
"energy_above_hull": null,
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"energy_uncorrected": -396.01396734,
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"updated_at": "2021-11-28T01:37:52.837000Z",
"spacegroup": 224
},
{
"id": "mp-1189615",
"created_at": "2022-09-04T14:46:57.300132Z",
"structure_string": "Cs2 Zr2 U2 Te10\n1.0\n6.414934 0.000000 0.000000\n0.000000 8.599578 0.000000\n0.000000 0.000000 10.472650\nCs Zr U Te\n2 2 2 10\ndirect\n0.250000 0.500000 0.786165 Cs\n0.750000 0.500000 0.213835 Cs\n0.500000 0.000000 0.000000 Zr\n0.000000 0.000000 0.000000 Zr\n0.250000 0.000000 0.340350 U\n0.750000 0.000000 0.659650 U\n0.250000 0.755048 0.122255 Te\n0.750000 0.755048 0.877745 Te\n0.750000 0.244952 0.877745 Te\n0.250000 0.244952 0.122255 Te\n0.500000 0.758657 0.500000 Te\n0.000000 0.758657 0.500000 Te\n0.500000 0.241343 0.500000 Te\n0.000000 0.241343 0.500000 Te\n0.250000 0.000000 0.766208 Te\n0.750000 0.000000 0.233792 Te\n",
"nsites": 16,
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"elements": [
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"U",
"Te"
],
"chemical_system": "Cs-Te-U-Zr",
"density": 6.324240472702172,
"density_atomic": 0.027694533920799128,
"volume": 577.7313330405497,
"volume_molar": 21.744871306453927,
"formula_full": "Cs2 Zr2 U2 Te10",
"formula_reduced": "CsZrUTe5",
"formula_anonymous": "ABCD5",
"energy": -90.73308016,
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"updated_at": "2021-11-28T01:37:51.177000Z",
"spacegroup": 51
},
{
"id": "mp-1197955",
"created_at": "2022-09-04T14:46:57.303455Z",
"structure_string": "Gd6 Ge26 Ru8\n1.0\n9.070459 0.000000 0.000000\n0.000000 9.070459 0.000000\n0.000000 0.000000 9.070459\nGd Ge Ru\n6 26 8\ndirect\n0.000000 0.500000 0.750000 Gd\n0.500000 0.250000 0.000000 Gd\n0.750000 0.000000 0.500000 Gd\n0.000000 0.500000 0.250000 Gd\n0.500000 0.750000 0.000000 Gd\n0.250000 0.000000 0.500000 Gd\n0.500000 0.500000 0.500000 Ge\n0.000000 0.000000 0.000000 Ge\n0.805970 0.351555 0.500000 Ge\n0.648445 0.500000 0.805970 Ge\n0.500000 0.194030 0.648445 Ge\n0.194030 0.648445 0.500000 Ge\n0.351555 0.500000 0.194030 Ge\n0.500000 0.805970 0.351555 Ge\n0.805970 0.648445 0.500000 Ge\n0.648445 0.500000 0.194030 Ge\n0.194030 0.351555 0.500000 Ge\n0.351555 0.500000 0.805970 Ge\n0.500000 0.805970 0.648445 Ge\n0.500000 0.194030 0.351555 Ge\n0.305970 0.000000 0.851555 Ge\n0.148445 0.305970 0.000000 Ge\n0.000000 0.148445 0.694030 Ge\n0.694030 0.000000 0.148445 Ge\n0.851555 0.694030 0.000000 Ge\n0.000000 0.851555 0.305970 Ge\n0.305970 0.000000 0.148445 Ge\n0.148445 0.694030 0.000000 Ge\n0.694030 0.000000 0.851555 Ge\n0.851555 0.305970 0.000000 Ge\n0.000000 0.148445 0.305970 Ge\n0.000000 0.851555 0.694030 Ge\n0.750000 0.250000 0.750000 Ru\n0.250000 0.750000 0.250000 Ru\n0.750000 0.750000 0.250000 Ru\n0.250000 0.250000 0.750000 Ru\n0.250000 0.750000 0.750000 Ru\n0.750000 0.250000 0.250000 Ru\n0.250000 0.250000 0.250000 Ru\n0.750000 0.750000 0.750000 Ru\n",
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"volume": 746.2559275000266,
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"spacegroup": 223
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{
"id": "mp-25396",
"created_at": "2022-09-04T14:46:57.308501Z",
"structure_string": "Li4 Ni2 P2 C2 O14\n1.0\n6.343050 0.000000 0.000000\n0.000000 5.012876 0.000000\n0.000000 0.444820 8.421152\nLi Ni P C O\n4 2 2 2 14\ndirect\n0.003925 0.786931 0.761490 Li\n0.996075 0.213069 0.238510 Li\n0.503925 0.213069 0.238510 Li\n0.496075 0.786931 0.761490 Li\n0.750000 0.782497 0.347066 Ni\n0.250000 0.217503 0.652934 Ni\n0.250000 0.715671 0.422820 P\n0.750000 0.284329 0.577180 P\n0.750000 0.717279 0.055579 C\n0.250000 0.282721 0.944421 C\n0.750000 0.508738 0.152517 O\n0.750000 0.945278 0.125220 O\n0.250000 0.491262 0.847483 O\n0.941364 0.184908 0.676473 O\n0.558636 0.184908 0.676473 O\n0.750000 0.174301 0.409006 O\n0.250000 0.825699 0.590994 O\n0.441364 0.815092 0.323527 O\n0.058636 0.815092 0.323527 O\n0.250000 0.402473 0.442865 O\n0.750000 0.712285 0.905669 O\n0.250000 0.287715 0.094331 O\n0.750000 0.597527 0.557135 O\n0.250000 0.054722 0.874780 O\n",
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{
"id": "mp-555558",
"created_at": "2022-09-04T14:46:57.308883Z",
"structure_string": "Co8 Si4 O16\n1.0\n10.412880 0.000000 0.000000\n0.000000 4.818708 0.000000\n0.000000 4.777380 6.042486\nCo Si O\n8 4 16\ndirect\n0.725057 0.755039 0.750776 Co\n0.500000 0.000000 0.000000 Co\n0.774943 0.755039 0.250776 Co\n0.225057 0.244961 0.749224 Co\n0.000000 0.000000 0.500000 Co\n0.274943 0.244961 0.249224 Co\n0.500000 0.500000 0.500000 Co\n0.000000 0.500000 0.000000 Co\n0.405892 0.678219 0.749023 Si\n0.594108 0.321781 0.250977 Si\n0.094108 0.678219 0.249023 Si\n0.905892 0.321781 0.750977 Si\n0.908004 0.984343 0.748459 O\n0.165567 0.744537 0.032526 O\n0.948706 0.534446 0.239536 O\n0.051294 0.465554 0.760464 O\n0.834433 0.255463 0.967474 O\n0.551294 0.534446 0.739536 O\n0.837503 0.683745 0.530312 O\n0.162497 0.316255 0.469688 O\n0.408004 0.015657 0.751541 O\n0.337503 0.316255 0.969688 O\n0.662497 0.683745 0.030312 O\n0.448706 0.465554 0.260464 O\n0.334433 0.744537 0.532526 O\n0.091996 0.015657 0.251541 O\n0.591996 0.984343 0.248459 O\n0.665567 0.255463 0.467474 O\n",
"nsites": 28,
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],
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"density": 4.599459364958463,
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"volume": 303.191573178205,
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"formula_full": "Co8 Si4 O16",
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{
"id": "mp-571540",
"created_at": "2022-09-04T14:46:57.309947Z",
"structure_string": "Zn12 Cl24\n1.0\n11.786732 0.000000 0.000000\n0.000000 6.787908 0.000000\n0.000000 6.260852 12.573233\nZn Cl\n12 24\ndirect\n0.839297 0.146173 0.682968 Zn\n0.184329 0.756137 0.075777 Zn\n0.339297 0.853827 0.817032 Zn\n0.160703 0.853827 0.317032 Zn\n0.315671 0.756137 0.575777 Zn\n0.815671 0.243863 0.924223 Zn\n0.495396 0.366959 0.806338 Zn\n0.684329 0.243863 0.424223 Zn\n0.660703 0.146173 0.182968 Zn\n0.504604 0.633041 0.193662 Zn\n0.995396 0.633041 0.693662 Zn\n0.004604 0.366959 0.306338 Zn\n0.176803 0.022173 0.134471 Cl\n0.981223 0.448440 0.875444 Cl\n0.179723 0.923737 0.891923 Cl\n0.341100 0.532118 0.135155 Cl\n0.320277 0.923737 0.391923 Cl\n0.823197 0.977827 0.865529 Cl\n0.003766 0.991934 0.365017 Cl\n0.152651 0.477587 0.378564 Cl\n0.323197 0.022173 0.634471 Cl\n0.158900 0.532118 0.635155 Cl\n0.820277 0.076263 0.108077 Cl\n0.496234 0.991934 0.865017 Cl\n0.652651 0.522413 0.121436 Cl\n0.018777 0.551560 0.124556 Cl\n0.347349 0.477587 0.878564 Cl\n0.679723 0.076263 0.608077 Cl\n0.481223 0.551560 0.624556 Cl\n0.518777 0.448440 0.375444 Cl\n0.658900 0.467882 0.864845 Cl\n0.996234 0.008066 0.634983 Cl\n0.841100 0.467882 0.364845 Cl\n0.847349 0.522413 0.621436 Cl\n0.676803 0.977827 0.365529 Cl\n0.503766 0.008066 0.134983 Cl\n",
"nsites": 36,
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"formula_full": "Zn12 Cl24",
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{
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