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{
"id": "jvasp-85269",
"created_at": "2022-09-04T14:37:12.513871Z",
"updated_at": "2022-09-04T14:37:12.513892Z",
"structure_string": "Rb4 Cu2 Br4 Cl4\n1.0\n6.493311 -0.000000 -2.893462\n-0.000000 7.109268 0.000000\n0.105199 -0.000000 8.968732\nRb Cu Br Cl\n4 2 4 4\ndirect\n0.134592 0.500000 0.269183 Rb\n0.634592 0.000000 0.269183 Rb\n0.865408 0.500000 0.730817 Rb\n0.365408 0.000000 0.730817 Rb\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.000000 Cu\n0.156996 0.000000 0.313991 Br\n0.843004 0.000000 0.686009 Br\n0.656996 0.500000 0.313991 Br\n0.343004 0.500000 0.686009 Br\n0.772790 0.227199 0.000000 Cl\n0.227210 0.772801 0.000000 Cl\n0.272790 0.272801 0.000000 Cl\n0.727210 0.727200 0.000000 Cl\n",
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{
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"structure_string": "Y4 C2 N4 O4\n1.0\n1.856669 -3.215845 -0.000000\n1.856669 3.215845 -0.000000\n-0.000000 -0.000000 16.456862\nY C N O\n4 2 4 4\ndirect\n0.333334 0.666667 0.411193 Y\n0.666667 0.333334 0.911193 Y\n0.333334 0.666667 0.088807 Y\n0.666667 0.333334 0.588807 Y\n0.000000 0.000000 0.250000 C\n0.000000 0.000000 0.750000 C\n0.000000 0.000000 0.675032 N\n0.000000 0.000000 0.175032 N\n0.000000 0.000000 0.824968 N\n0.000000 0.000000 0.324968 N\n0.333334 0.666667 0.948403 O\n0.666667 0.333334 0.051597 O\n0.666667 0.333334 0.448403 O\n0.333334 0.666667 0.551597 O\n",
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"volume_molar": 8.453362327129405,
"formula_full": "Y4 C2 N4 O4",
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"formula_anonymous": "AB2C2D2",
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"spacegroup": 194
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{
"id": "jvasp-35407",
"created_at": "2022-09-04T14:37:30.733161Z",
"updated_at": "2022-09-04T14:37:30.733178Z",
"structure_string": "Nd2 Re2 Si2 C1\n1.0\n0.000000 -4.077708 -0.000000\n4.426449 -2.038854 -3.436929\n4.410579 -2.038854 3.750722\nNd Re Si C\n2 2 2 1\ndirect\n0.428203 0.840653 0.302940 Nd\n0.571796 0.159348 0.697060 Nd\n0.796179 0.319261 0.088380 Re\n0.203819 0.680739 0.911620 Re\n0.850510 0.601146 0.697832 Si\n0.149488 0.398855 0.302167 Si\n0.000000 0.000000 0.000000 C\n",
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],
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"density": 9.347828053990312,
"density_atomic": 0.05404862520874242,
"volume": 129.51300746254213,
"volume_molar": 11.14207944557656,
"formula_full": "Nd2 Re2 Si2 C1",
"formula_reduced": "Nd2Re2Si2C",
"formula_anonymous": "AB2C2D2",
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"spacegroup": 12
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{
"id": "jvasp-35457",
"created_at": "2022-09-04T14:37:31.926938Z",
"updated_at": "2022-09-04T14:37:31.926950Z",
"structure_string": "Sr2 Cu1 O2 F2\n1.0\n3.990864 0.000000 0.000000\n0.000000 3.990864 0.000000\n-1.995432 -1.995432 6.422503\nSr Cu O F\n2 1 2 2\ndirect\n0.365615 0.365615 0.731231 Sr\n0.634384 0.634384 0.268769 Sr\n0.000000 0.000000 0.000000 Cu\n0.000000 0.500000 0.000000 O\n0.500000 0.000000 0.000000 O\n0.250000 0.749999 0.500000 F\n0.749999 0.250000 0.500000 F\n",
"nsites": 7,
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"elements": [
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"density": 5.012591894044191,
"density_atomic": 0.06843210003509023,
"volume": 102.29117616455696,
"volume_molar": 8.800169448127413,
"formula_full": "Sr2 Cu1 O2 F2",
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"spacegroup": 139
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{
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"created_at": "2022-09-04T14:37:29.349225Z",
"updated_at": "2022-09-04T14:37:29.349247Z",
"structure_string": "Ba1 Li2 Mg2 Ge2\n1.0\n4.456258 0.012031 7.984281\n2.086598 3.937573 7.984281\n0.019931 0.012031 9.143663\nBa Li Mg Ge\n1 2 2 2\ndirect\n0.000000 0.000000 0.000000 Ba\n0.570368 0.570366 0.570367 Li\n0.429633 0.429632 0.429633 Li\n0.136093 0.136093 0.136093 Mg\n0.863908 0.863906 0.863907 Mg\n0.756968 0.756966 0.756967 Ge\n0.243033 0.243033 0.243033 Ge\n",
"nsites": 7,
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"volume": 159.360544377101,
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"formula_full": "Ba1 Li2 Mg2 Ge2",
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{
"id": "jvasp-35497",
"created_at": "2022-09-04T14:37:31.638062Z",
"updated_at": "2022-09-04T14:37:31.638090Z",
"structure_string": "Y2 Fe2 Si2 C1\n1.0\n-0.000000 -3.921889 -0.000000\n4.098355 -1.960945 -3.364814\n4.100721 -1.960945 3.395791\nY Fe Si C\n2 2 2 1\ndirect\n0.440345 0.825206 0.294101 Y\n0.559652 0.174794 0.705900 Y\n0.800031 0.305831 0.094106 Fe\n0.199966 0.694169 0.905895 Fe\n0.836318 0.609538 0.717822 Si\n0.163679 0.390461 0.282179 Si\n0.000000 0.000000 0.000000 C\n",
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"density": 5.464276666214111,
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"volume": 108.69641042275902,
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"formula_full": "Y2 Fe2 Si2 C1",
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{
"id": "jvasp-12320",
"created_at": "2022-09-04T14:38:11.699157Z",
"updated_at": "2022-09-04T14:38:11.699175Z",
"structure_string": "Pb2 C4 S4 N4\n1.0\n5.900983 0.035330 0.170745\n2.217556 5.468574 0.170745\n-0.040796 -0.027657 8.137770\nPb C S N\n2 4 4 4\ndirect\n0.903147 0.096852 0.249999 Pb\n0.096853 0.903146 0.749999 Pb\n0.752885 0.487702 0.601822 C\n0.247115 0.512296 0.398176 C\n0.487703 0.752885 0.101822 C\n0.512296 0.247114 0.898176 C\n0.645908 0.767685 0.665705 S\n0.767686 0.645907 0.165705 S\n0.232314 0.354091 0.834293 S\n0.354092 0.232314 0.334293 S\n0.281780 0.834825 0.056186 N\n0.718220 0.165174 0.943813 N\n0.834825 0.281779 0.556186 N\n0.165175 0.718220 0.443813 N\n",
"nsites": 14,
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"elements": [
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],
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"density": 4.0985673664057565,
"density_atomic": 0.05343038179281514,
"volume": 262.0232072135895,
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"formula_full": "Pb2 C4 S4 N4",
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{
"id": "jvasp-111094",
"created_at": "2022-09-04T14:38:36.978633Z",
"updated_at": "2022-09-04T14:38:36.978663Z",
"structure_string": "Ce2 Mn1 Se2 O2\n1.0\n4.012329 -0.000000 0.000000\n0.000000 4.012329 0.000000\n-0.000000 -0.000000 7.811134\nCe Mn Se O\n2 1 2 2\ndirect\n0.500000 0.000000 0.343199 Ce\n-0.000000 0.500000 0.656801 Ce\n0.500000 0.500000 -0.000000 Mn\n0.500000 0.000000 0.854327 Se\n-0.000000 0.500000 0.145673 Se\n0.500000 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n",
"nsites": 7,
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],
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"volume": 125.74975909418302,
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"formula_full": "Ce2 Mn1 Se2 O2",
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{
"id": "jvasp-8197",
"created_at": "2022-09-04T14:37:58.695629Z",
"updated_at": "2022-09-04T14:37:58.695640Z",
"structure_string": "Tm2 Fe2 Si2 C1\n1.0\n3.643209 0.000000 1.340605\n1.461039 5.140602 1.650172\n0.009471 -0.017801 5.594930\nTm Fe Si C\n2 2 2 1\ndirect\n0.559511 0.173076 0.707903 Tm\n0.440490 0.826924 0.292097 Tm\n0.201917 0.693267 0.902899 Fe\n0.798084 0.306732 0.097101 Fe\n0.159403 0.391632 0.289563 Si\n0.840597 0.608368 0.710438 Si\n0.000000 0.000000 0.000000 C\n",
"nsites": 7,
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"density": 8.204264803005998,
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"volume": 104.79033968908126,
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"formula_full": "Tm2 Fe2 Si2 C1",
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{
"id": "jvasp-35392",
"created_at": "2022-09-04T14:37:46.397626Z",
"updated_at": "2022-09-04T14:37:46.397650Z",
"structure_string": "Tb2 Re2 Si2 C1\n1.0\n-0.000000 -4.005498 -0.000000\n4.368742 -2.002748 -3.335188\n4.349988 -2.002748 3.633186\nTb Re Si C\n2 2 2 1\ndirect\n0.427827 0.845243 0.299105 Tb\n0.572174 0.154756 0.700895 Tb\n0.793206 0.321317 0.092272 Re\n0.206795 0.678683 0.907729 Re\n0.857241 0.602930 0.682589 Si\n0.142760 0.397069 0.317412 Si\n0.000000 0.000000 0.000000 C\n",
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"formula_full": "Tb2 Re2 Si2 C1",
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},
{
"id": "jvasp-26727",
"created_at": "2022-09-04T14:37:46.101027Z",
"updated_at": "2022-09-04T14:37:46.101051Z",
"structure_string": "Ba4 Hg8 Cl8 O8\n1.0\n11.994042 0.000000 -0.000000\n0.000000 11.994042 -0.000000\n0.000000 0.000000 4.344377\nBa Hg Cl O\n4 8 8 8\ndirect\n0.635119 0.135119 0.000000 Ba\n0.364880 0.864880 0.000000 Ba\n0.135119 0.364880 0.000000 Ba\n0.864880 0.635119 0.000000 Ba\n0.673929 0.421015 0.500000 Hg\n0.326071 0.578985 0.500000 Hg\n0.173929 0.078985 0.500000 Hg\n0.578985 0.673929 0.500000 Hg\n0.826071 0.921015 0.500000 Hg\n0.078985 0.826071 0.500000 Hg\n0.921015 0.173929 0.500000 Hg\n0.421015 0.326071 0.500000 Hg\n0.000000 0.500000 0.500000 Cl\n0.170133 0.670133 0.000000 Cl\n0.500000 0.500000 0.000000 Cl\n0.000000 0.000000 0.000000 Cl\n0.329867 0.170133 0.000000 Cl\n0.670133 0.829867 0.000000 Cl\n0.500000 0.000000 0.500000 Cl\n0.829867 0.329867 0.000000 Cl\n0.769646 0.086110 0.500000 O\n0.586110 0.269646 0.500000 O\n0.413889 0.730354 0.500000 O\n0.269646 0.413889 0.500000 O\n0.913889 0.769646 0.500000 O\n0.230354 0.913889 0.500000 O\n0.086110 0.230354 0.500000 O\n0.730354 0.586110 0.500000 O\n",
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"volume": 624.9692310596855,
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"formula_full": "Ba4 Hg8 Cl8 O8",
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{
"id": "jvasp-35464",
"created_at": "2022-09-04T14:37:34.117148Z",
"updated_at": "2022-09-04T14:37:34.117173Z",
"structure_string": "Ce2 Fe2 Si2 C1\n1.0\n-0.000000 -3.956668 0.000000\n4.119840 -1.978334 -3.509808\n4.078286 -1.978334 3.481096\nCe Fe Si C\n2 2 2 1\ndirect\n0.438703 0.825347 0.297243 Ce\n0.561295 0.174653 0.702758 Ce\n0.804910 0.309961 0.080219 Fe\n0.195088 0.690040 0.919782 Fe\n0.832050 0.614858 0.721041 Si\n0.167948 0.385143 0.278960 Si\n0.000000 0.000000 0.000000 C\n",
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"volume": 113.38053479612962,
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"formula_full": "Ce2 Fe2 Si2 C1",
"formula_reduced": "Ce2Fe2Si2C",
"formula_anonymous": "AB2C2D2",
"energy_above_hull": 3.747008457142857,
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}
]
}