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{
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{
"id": "jvasp-3525",
"created_at": "2022-09-04T14:36:38.027109Z",
"updated_at": "2022-09-04T14:36:38.027139Z",
"structure_string": "K2 Pt1 Cl4\n1.0\n6.972604 0.000000 0.000000\n0.000000 6.972604 0.000000\n0.000000 0.000000 4.083786\nK Pt Cl\n2 1 4\ndirect\n0.500000 0.000000 0.500001 K\n0.000000 0.500000 0.500001 K\n0.000000 0.000000 0.000000 Pt\n0.763443 0.236556 0.000000 Cl\n0.236556 0.236556 0.000000 Cl\n0.763443 0.763443 0.000000 Cl\n0.236556 0.763443 0.000000 Cl\n",
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{
"id": "jvasp-65171",
"created_at": "2022-09-04T14:36:16.256772Z",
"updated_at": "2022-09-04T14:36:16.256788Z",
"structure_string": "Be1 V1 Cd4\n1.0\n0.000000 3.945319 3.945319\n3.945319 -0.000000 3.945319\n3.945319 3.945319 0.000000\nBe V Cd\n1 1 4\ndirect\n0.000000 0.000000 0.000000 Be\n0.250000 0.250000 0.250000 V\n0.125234 0.624922 0.624922 Cd\n0.624922 0.624922 0.624922 Cd\n0.624922 0.125234 0.624922 Cd\n0.624922 0.624922 0.125234 Cd\n",
"nsites": 6,
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{
"id": "jvasp-15981",
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"updated_at": "2022-09-04T14:36:19.644890Z",
"structure_string": "Sr1 Cd2 Ge2\n1.0\n4.243787 -0.000000 -1.549123\n-0.565481 4.205943 -1.549123\n0.075175 0.085959 6.793382\nSr Cd Ge\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Sr\n0.750001 0.250000 0.500001 Cd\n0.250001 0.750000 0.500000 Cd\n0.606727 0.606726 0.213454 Ge\n0.393275 0.393274 0.786547 Ge\n",
"nsites": 5,
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"elements": [
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"density": 6.210386524509222,
"density_atomic": 0.040854297846210474,
"volume": 122.3861445085094,
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"formula_full": "Sr1 Cd2 Ge2",
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"formula_anonymous": "AB2C2",
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"spacegroup": 139
},
{
"id": "jvasp-64930",
"created_at": "2022-09-04T14:36:19.708426Z",
"updated_at": "2022-09-04T14:36:19.708451Z",
"structure_string": "Li1 Be1 Hg4\n1.0\n0.000000 4.192005 4.192005\n4.192005 -0.000000 4.192005\n4.192005 4.192005 -0.000000\nLi Be Hg\n1 1 4\ndirect\n0.250000 0.250000 0.250000 Li\n0.000000 0.000000 0.000000 Be\n0.624943 0.125174 0.624943 Hg\n0.125174 0.624943 0.624943 Hg\n0.624943 0.624943 0.624943 Hg\n0.624943 0.624943 0.125174 Hg\n",
"nsites": 6,
"nelements": 3,
"elements": [
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"Be",
"Hg"
],
"chemical_system": "Be-Hg-Li",
"density": 9.223022604364985,
"density_atomic": 0.04072451105303738,
"volume": 147.3314189625488,
"volume_molar": 14.787509056050036,
"formula_full": "Li1 Be1 Hg4",
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"formula_anonymous": "ABC4",
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"spacegroup": 216
},
{
"id": "jvasp-94896",
"created_at": "2022-09-04T14:36:19.576199Z",
"updated_at": "2022-09-04T14:36:19.576225Z",
"structure_string": "Ca1 Cd2 Au4\n1.0\n-0.000000 0.000000 -5.596504\n-3.601473 3.601473 -2.798252\n3.601473 3.601473 -2.798252\nCa Cd Au\n1 2 4\ndirect\n0.000000 0.000000 0.000000 Ca\n0.250000 0.500000 0.500000 Cd\n0.749999 0.500000 0.500000 Cd\n0.697226 0.000000 0.605547 Au\n0.302774 0.000000 0.394452 Au\n0.697226 0.605547 0.000000 Au\n0.302774 0.394452 0.000000 Au\n",
"nsites": 7,
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"elements": [
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"density": 12.041315099223192,
"density_atomic": 0.048215969013113064,
"volume": 145.18011653143887,
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"formula_full": "Ca1 Cd2 Au4",
"formula_reduced": "Ca(CdAu2)2",
"formula_anonymous": "AB2C4",
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"spacegroup": 139
},
{
"id": "jvasp-87141",
"created_at": "2022-09-04T14:36:19.629719Z",
"updated_at": "2022-09-04T14:36:19.629746Z",
"structure_string": "Rb2 Cd26\n1.0\n8.603444 0.000000 4.967201\n2.867814 8.111404 4.967201\n-0.000000 -0.000000 9.934401\nRb Cd\n2 26\ndirect\n0.250000 0.250000 0.250000 Rb\n0.749999 0.750000 0.750000 Rb\n0.802125 0.197874 0.557916 Cd\n0.557915 0.442084 0.802126 Cd\n0.442084 0.557915 0.197874 Cd\n0.302126 0.057915 0.697874 Cd\n0.057915 0.697874 0.302126 Cd\n0.697874 0.302126 0.057916 Cd\n0.302126 0.697874 0.942085 Cd\n0.302125 0.942084 0.057916 Cd\n0.942084 0.697874 0.057916 Cd\n0.197874 0.557915 0.802126 Cd\n0.197874 0.442084 0.557916 Cd\n0.442084 0.802126 0.557916 Cd\n0.557915 0.802126 0.197874 Cd\n0.802125 0.557915 0.442085 Cd\n0.557915 0.197874 0.442085 Cd\n0.802125 0.442084 0.197874 Cd\n0.442084 0.197874 0.802126 Cd\n0.942084 0.057915 0.302126 Cd\n0.057915 0.942084 0.697874 Cd\n0.057915 0.302126 0.942085 Cd\n0.697873 0.942084 0.302126 Cd\n0.942084 0.302126 0.697874 Cd\n0.697874 0.057915 0.942085 Cd\n0.197874 0.802126 0.442085 Cd\n0.000000 0.000000 0.000000 Cd\n0.500000 0.500000 0.500000 Cd\n",
"nsites": 28,
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"elements": [
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],
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"density": 7.409795697528645,
"density_atomic": 0.04038759348738243,
"volume": 693.2822082788254,
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"formula_full": "Rb2 Cd26",
"formula_reduced": "RbCd13",
"formula_anonymous": "AB13",
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"spacegroup": 226
},
{
"id": "jvasp-101496",
"created_at": "2022-09-04T14:36:38.702574Z",
"updated_at": "2022-09-04T14:36:38.702594Z",
"structure_string": "K2 Er1 Ag1 Cl6\n1.0\n6.442091 -0.000000 3.719343\n2.147364 6.073662 3.719343\n-0.000000 -0.000000 7.438686\nK Er Ag 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 Er\n0.500000 0.500000 0.500000 Ag\n0.754223 0.245777 0.245777 Cl\n0.245777 0.245777 0.754224 Cl\n0.245776 0.754223 0.754224 Cl\n0.245776 0.754223 0.245777 Cl\n0.754223 0.245777 0.754224 Cl\n0.754223 0.754223 0.245777 Cl\n",
"nsites": 10,
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"elements": [
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"Ag",
"Cl"
],
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"density": 3.229415303881296,
"density_atomic": 0.034357875229695314,
"volume": 291.0540868184147,
"volume_molar": 17.527686795937537,
"formula_full": "K2 Er1 Ag1 Cl6",
"formula_reduced": "K2ErAgCl6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-93107",
"created_at": "2022-09-04T14:36:19.655848Z",
"updated_at": "2022-09-04T14:36:19.655878Z",
"structure_string": "Sr1 Mg6 Si1\n1.0\n7.455725 0.828512 0.000000\n-3.010350 5.214079 0.000000\n0.000000 0.000000 4.881361\nSr Mg Si\n1 6 1\ndirect\n0.099918 0.799959 0.250000 Sr\n0.625508 0.306221 0.250000 Mg\n0.625508 0.819285 0.250000 Mg\n0.347851 0.176031 0.750000 Mg\n0.347851 0.671821 0.750000 Mg\n0.911637 0.205819 0.750000 Mg\n0.769159 0.634580 0.750000 Mg\n0.272570 0.386285 0.250000 Si\n",
"nsites": 8,
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"elements": [
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"Mg",
"Si"
],
"chemical_system": "Mg-Si-Sr",
"density": 2.1506283504154826,
"density_atomic": 0.03961645483117776,
"volume": 201.93629223239023,
"volume_molar": 15.201109704699359,
"formula_full": "Sr1 Mg6 Si1",
"formula_reduced": "SrMg6Si",
"formula_anonymous": "ABC6",
"energy_above_hull": 0.0,
"spacegroup": 38
},
{
"id": "jvasp-90206",
"created_at": "2022-09-04T14:36:20.396882Z",
"updated_at": "2022-09-04T14:36:20.396895Z",
"structure_string": "Dy3 Cd3 Cu3\n1.0\n0.000000 0.000000 -3.880255\n-3.723903 -6.449990 0.000000\n-3.723800 6.449929 0.000000\nDy Cd Cu\n3 3 3\ndirect\n0.499999 0.589929 -0.000000 Dy\n0.499999 0.410048 0.410059 Dy\n0.499999 0.999989 0.589940 Dy\n0.000000 0.253785 -0.000000 Cd\n0.000000 0.746193 0.746205 Cd\n0.000000 0.999988 0.253794 Cd\n0.000000 0.333323 0.666667 Cu\n0.000000 0.666656 0.333333 Cu\n0.499999 0.999988 -0.000000 Cu\n",
"nsites": 9,
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"elements": [
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"density": 9.045534793945498,
"density_atomic": 0.04828396262814088,
"volume": 186.39729446635386,
"volume_molar": 12.472341606217245,
"formula_full": "Dy3 Cd3 Cu3",
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"formula_anonymous": "ABC",
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"spacegroup": 189
},
{
"id": "jvasp-92848",
"created_at": "2022-09-04T14:36:20.975538Z",
"updated_at": "2022-09-04T14:36:20.975553Z",
"structure_string": "Ba1 Mg6 Bi1\n1.0\n7.747811 -0.625787 0.000000\n-4.415853 6.396909 0.000000\n0.000000 0.000000 4.999104\nBa Mg Bi\n1 6 1\ndirect\n0.204508 0.295492 0.250000 Ba\n0.158555 0.782370 0.250000 Mg\n0.717630 0.341445 0.250000 Mg\n0.627167 0.872833 0.250000 Mg\n0.306561 0.674484 0.749999 Mg\n0.825516 0.193439 0.749999 Mg\n0.778676 0.721323 0.749999 Mg\n0.381387 0.118613 0.749999 Bi\n",
"nsites": 8,
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"volume": 233.95136097641065,
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"formula_full": "Ba1 Mg6 Bi1",
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"spacegroup": 38
},
{
"id": "jvasp-100141",
"created_at": "2022-09-04T14:36:38.581927Z",
"updated_at": "2022-09-04T14:36:38.581954Z",
"structure_string": "Ac2 Cd1 Ge1\n1.0\n4.869589 -0.000000 2.811458\n1.623197 4.591093 2.811458\n0.000000 0.000000 5.622918\nAc Cd Ge\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Ac\n0.750001 0.750000 0.750001 Ac\n0.500001 0.500000 0.500000 Cd\n0.000000 0.000000 0.000000 Ge\n",
"nsites": 4,
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"density_atomic": 0.03181924299791569,
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},
{
"id": "jvasp-99689",
"created_at": "2022-09-04T14:36:38.542209Z",
"updated_at": "2022-09-04T14:36:38.542227Z",
"structure_string": "Na3 Ir1 F6\n1.0\n5.096638 -0.000000 2.942545\n1.698880 4.805157 2.942545\n0.000000 -0.000000 5.885091\nNa Ir F\n3 1 6\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.750001 0.750001 Na\n0.500000 0.500000 0.500001 Na\n0.000000 0.000000 0.000000 Ir\n0.242419 0.242419 0.757581 F\n0.242419 0.757581 0.757581 F\n0.757581 0.757581 0.242420 F\n0.242419 0.757581 0.242420 F\n0.757581 0.242419 0.757581 F\n0.757581 0.242419 0.242420 F\n",
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"formula_full": "Na3 Ir1 F6",
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}
]
}