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{
"id": "jvasp-44645",
"created_at": "2022-09-04T14:38:03.984593Z",
"updated_at": "2022-09-04T14:38:03.984620Z",
"structure_string": "Mn4 Ni1 O8\n1.0\n-0.058765 2.972402 -5.029060\n1.583912 -2.515920 -5.029060\n-5.032244 1.483821 -2.577568\nMn Ni O\n4 1 8\ndirect\n0.000000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.500000 0.000000 -0.000000 Mn\n-0.000000 0.500000 0.000000 Mn\n0.500000 0.500000 -0.000000 Ni\n0.465230 0.264308 0.799077 O\n0.986203 0.278741 0.778477 O\n0.500262 0.764682 0.778478 O\n0.975974 0.751477 0.775501 O\n0.024026 0.248524 0.224498 O\n0.499738 0.235319 0.221521 O\n0.013797 0.721260 0.221522 O\n0.534770 0.735693 0.200922 O\n",
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{
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"structure_string": "Al12 Re1\n1.0\n6.184212 -0.000000 -2.186450\n-3.092107 5.355685 -2.186450\n-0.000000 -0.000000 6.559348\nAl Re\n12 1\ndirect\n0.496713 0.307465 0.189247 Al\n0.307464 0.810752 0.118218 Al\n0.189246 0.881781 0.692534 Al\n0.692534 0.810752 0.503286 Al\n0.810753 0.118218 0.307465 Al\n0.692534 0.189247 0.881782 Al\n0.810752 0.503286 0.692535 Al\n0.189246 0.496713 0.307465 Al\n0.307465 0.189247 0.496713 Al\n0.118218 0.307465 0.810753 Al\n0.881781 0.692534 0.189246 Al\n0.503286 0.692534 0.810753 Al\n0.000000 0.000000 0.000000 Re\n",
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"volume": 217.25014118982088,
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{
"id": "jvasp-55028",
"created_at": "2022-09-04T14:37:55.611154Z",
"updated_at": "2022-09-04T14:37:55.611185Z",
"structure_string": "Be12 Pt1\n1.0\n3.872380 -0.000000 1.608783\n1.936191 5.123838 0.804392\n-0.029614 0.000000 5.536127\nBe Pt\n12 1\ndirect\n0.000000 0.652073 0.347927 Be\n-0.000000 0.500000 -0.000000 Be\n0.652073 0.347927 0.347927 Be\n0.500001 0.226112 0.773888 Be\n0.000001 0.347927 0.652073 Be\n0.500000 0.000000 0.500000 Be\n0.347927 0.652073 0.652073 Be\n0.273888 0.226112 0.226112 Be\n0.500000 0.773889 0.226111 Be\n0.000000 -0.000000 0.500000 Be\n0.726112 0.773889 0.773888 Be\n0.500000 0.500000 -0.000000 Be\n0.000000 0.000000 0.000000 Pt\n",
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"elements": [
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"density": 4.573809210290149,
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"volume": 110.08888730458526,
"volume_molar": 5.099775195846072,
"formula_full": "Be12 Pt1",
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"formula_anonymous": "AB12",
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},
{
"id": "jvasp-111844",
"created_at": "2022-09-04T14:38:52.329208Z",
"updated_at": "2022-09-04T14:38:52.329225Z",
"structure_string": "Sr2 Y1 Tl1 Ni2 O7\n1.0\n3.754552 0.000189 -0.000010\n-0.000190 3.754563 -0.000006\n-0.000023 -0.000014 12.236796\nSr Y Tl Ni O\n2 1 1 2 7\ndirect\n0.500001 0.500001 0.793710 Sr\n0.500000 0.500001 0.206291 Sr\n0.500000 0.500000 0.500000 Y\n-0.000000 0.000003 0.000000 Tl\n-0.000000 -0.000000 0.643061 Ni\n0.000001 0.000001 0.356939 Ni\n0.500002 -0.000001 0.618520 O\n-0.000001 0.499999 0.618519 O\n0.499998 0.000001 0.381480 O\n0.000001 0.500001 0.381480 O\n0.000001 0.000001 0.816919 O\n0.000000 0.000001 0.183082 O\n0.500001 0.499999 0.000000 O\n",
"nsites": 13,
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"elements": [
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],
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"density": 6.718376944386651,
"density_atomic": 0.07536298843995953,
"volume": 172.4984673392681,
"volume_molar": 7.990846547702579,
"formula_full": "Sr2 Y1 Tl1 Ni2 O7",
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{
"id": "jvasp-120510",
"created_at": "2022-09-04T14:38:52.473308Z",
"updated_at": "2022-09-04T14:38:52.473335Z",
"structure_string": "Nb4 Cu1 Se8\n1.0\n12.912901 -0.046461 2.994247\n12.446357 3.439969 2.994247\n-0.000999 -0.000134 6.077961\nNb Cu Se\n4 1 8\ndirect\n0.373489 0.373491 0.639303 Nb\n0.873883 0.873884 0.115436 Nb\n0.626509 0.626511 0.360698 Nb\n0.126116 0.126118 0.884564 Nb\n0.000000 0.000000 0.000000 Cu\n0.941132 0.941135 0.717972 Se\n0.438401 0.438402 0.236141 Se\n0.561597 0.561599 0.763859 Se\n0.058866 0.058867 0.282029 Se\n0.690089 0.690091 0.642084 Se\n0.193150 0.193150 0.140142 Se\n0.806849 0.806852 0.859859 Se\n0.309909 0.309910 0.357916 Se\n",
"nsites": 13,
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"elements": [
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"Cu",
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],
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"density": 6.477131195566768,
"density_atomic": 0.04753056407738993,
"volume": 273.5082204964624,
"volume_molar": 12.670038483437027,
"formula_full": "Nb4 Cu1 Se8",
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{
"id": "jvasp-111613",
"created_at": "2022-09-04T14:38:52.834760Z",
"updated_at": "2022-09-04T14:38:52.834784Z",
"structure_string": "Hg1 H4 C2 N4 Cl2\n1.0\n3.925982 0.081314 0.418656\n0.644002 6.766243 1.169806\n0.252196 0.117972 6.747718\nHg H C N Cl\n1 4 2 4 2\ndirect\n0.056252 0.043038 0.955443 Hg\n0.792654 0.613828 0.191720 H\n0.957848 0.397959 0.348989 H\n0.275873 0.645832 0.680799 H\n0.215630 0.417475 0.618283 H\n0.037341 0.990226 0.473414 C\n0.028000 0.661511 0.427001 C\n0.969546 0.860372 0.373922 N\n0.085431 0.125256 0.547664 N\n0.928661 0.549366 0.309057 N\n0.178795 0.569196 0.590298 N\n0.591485 0.287310 0.021749 Cl\n0.515996 0.786284 0.906934 Cl\n",
"nsites": 13,
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"elements": [
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"C",
"N",
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],
"chemical_system": "C-Cl-H-Hg-N",
"density": 3.322841739675972,
"density_atomic": 0.07315963343635883,
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"volume_molar": 8.231507563851626,
"formula_full": "Hg1 H4 C2 N4 Cl2",
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"formula_anonymous": "AB2C2D4E4",
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"spacegroup": 1
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{
"id": "jvasp-58503",
"created_at": "2022-09-04T14:36:32.917156Z",
"updated_at": "2022-09-04T14:36:32.917170Z",
"structure_string": "Zn1 Fe4 S8\n1.0\n5.727460 -0.094263 4.219156\n2.080288 5.337143 4.219156\n-0.140376 -0.094263 7.112340\nZn Fe S\n1 4 8\ndirect\n0.500000 0.500001 0.500000 Zn\n0.500001 0.999999 0.500002 Fe\n0.999999 0.500001 0.500002 Fe\n0.500000 0.500000 0.000001 Fe\n0.000000 0.000000 0.000000 Fe\n0.758132 0.267286 0.758133 S\n0.241866 0.241868 0.732715 S\n0.241867 0.732715 0.241867 S\n0.732713 0.241868 0.241868 S\n0.261165 0.261167 0.261166 S\n0.738834 0.738835 0.738835 S\n0.267286 0.758134 0.758133 S\n0.758133 0.758134 0.267287 S\n",
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],
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"density": 4.051956246495067,
"density_atomic": 0.05817231357201756,
"volume": 223.47400682123373,
"volume_molar": 10.35224557906669,
"formula_full": "Zn1 Fe4 S8",
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"spacegroup": 166
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{
"id": "jvasp-11512",
"created_at": "2022-09-04T14:36:32.468670Z",
"updated_at": "2022-09-04T14:36:32.468704Z",
"structure_string": "Ca2 Mn3 O8\n1.0\n4.746147 0.001931 -1.478803\n-0.859985 5.111207 -2.753408\n-0.001396 -0.000614 6.254321\nCa Mn O\n2 3 8\ndirect\n0.666569 0.724993 0.449984 Ca\n0.333429 0.275009 0.550016 Ca\n0.499999 0.999999 -0.000000 Mn\n0.999999 0.740774 0.000000 Mn\n0.999999 0.259226 0.000000 Mn\n0.041443 0.396617 0.793234 O\n0.958556 0.603383 0.206766 O\n0.097642 0.903056 0.806110 O\n0.902357 0.096945 0.193890 O\n0.391857 0.323343 0.201276 O\n0.391856 0.877934 0.201276 O\n0.608144 0.122066 0.798724 O\n0.608143 0.676658 0.798724 O\n",
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"volume": 151.71173197536055,
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"formula_full": "Ca2 Mn3 O8",
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"spacegroup": 12
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{
"id": "jvasp-9314",
"created_at": "2022-09-04T14:36:32.532588Z",
"updated_at": "2022-09-04T14:36:32.532617Z",
"structure_string": "Ba1 Sb4 O8\n1.0\n3.124490 -5.411777 0.000000\n3.124490 5.411777 0.000000\n-0.000000 0.000000 7.110093\nBa Sb O\n1 4 8\ndirect\n0.000000 0.000000 0.000000 Ba\n0.333333 0.666667 0.278474 Sb\n0.666667 0.333333 0.278474 Sb\n0.333333 0.666667 0.721526 Sb\n0.666667 0.333333 0.721526 Sb\n0.660971 0.660971 0.268240 O\n-0.000000 0.339029 0.268240 O\n0.339029 -0.000000 0.268240 O\n0.339029 0.339029 0.731760 O\n0.660971 -0.000000 0.731760 O\n-0.000000 0.660971 0.731760 O\n0.333333 0.666667 0.000000 O\n0.666667 0.333333 0.000000 O\n",
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"volume": 240.44973823036068,
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"formula_full": "Ba1 Sb4 O8",
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{
"id": "jvasp-85672",
"created_at": "2022-09-04T14:36:19.385399Z",
"updated_at": "2022-09-04T14:36:19.385419Z",
"structure_string": "V1 H6 O3 F3\n1.0\n5.199402 3.335241 2.778697\n-4.780395 3.437892 0.851375\n0.823197 -6.547120 1.492183\nV H O F\n1 6 3 3\ndirect\n0.680632 0.821341 0.934852 V\n0.846663 0.112144 0.637532 H\n0.183794 0.959675 0.897091 H\n0.180573 0.777184 0.350697 H\n0.263067 0.715053 0.352476 H\n0.947056 0.294571 0.721037 H\n0.090027 0.807834 0.716045 H\n0.581266 0.644287 0.558600 O\n0.583138 0.407077 0.562380 O\n0.435031 0.707154 0.982879 O\n0.517578 0.503876 -0.009330 F\n0.004234 0.059194 0.239137 F\n0.701145 0.204820 0.070813 F\n",
"nsites": 13,
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{
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"created_at": "2022-09-04T14:36:19.637660Z",
"updated_at": "2022-09-04T14:36:19.637687Z",
"structure_string": "K2 Pb1 S2 O8\n1.0\n6.384573 0.708636 8.477214\n3.339263 5.487647 8.477214\n1.112064 0.708636 10.554110\nK Pb S O\n2 1 2 8\ndirect\n0.726219 0.726223 0.726220 K\n0.273779 0.273780 0.273779 K\n0.499999 0.500001 0.500000 Pb\n0.592773 0.592777 0.592775 S\n0.407224 0.407226 0.407225 S\n0.715961 0.715964 0.289979 O\n0.284036 0.710021 0.284037 O\n0.715961 0.289981 0.715962 O\n0.710019 0.284039 0.284037 O\n0.284036 0.284039 0.710020 O\n0.359329 0.359331 0.359330 O\n0.289978 0.715964 0.715962 O\n0.640668 0.640672 0.640670 O\n",
"nsites": 13,
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],
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"density": 2.817294720623324,
"density_atomic": 0.04618844414772304,
"volume": 281.45568095826115,
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"formula_full": "K2 Pb1 S2 O8",
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{
"id": "jvasp-86539",
"created_at": "2022-09-04T14:36:07.026113Z",
"updated_at": "2022-09-04T14:36:07.026142Z",
"structure_string": "Na2 Pd1 Se2 O8\n1.0\n4.998614 0.005710 0.315147\n1.885811 5.449008 1.719536\n-0.031608 0.063921 7.216021\nNa Pd Se O\n2 1 2 8\ndirect\n0.798757 0.262149 0.808977 Na\n0.201242 0.737851 0.191024 Na\n0.499999 -0.000000 0.500000 Pd\n0.120796 0.678646 0.719060 Se\n0.879202 0.321354 0.280941 Se\n0.262346 0.785777 0.500980 O\n0.793588 0.683515 0.654577 O\n0.292096 0.385416 0.823486 O\n0.206411 0.316485 0.345424 O\n0.104086 0.858036 0.856820 O\n0.895912 0.141964 0.143181 O\n0.737652 0.214223 0.499021 O\n0.707902 0.614584 0.176515 O\n",
"nsites": 13,
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],
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"formula_full": "Na2 Pd1 Se2 O8",
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}
]
}