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{
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{
"id": "jvasp-20206",
"created_at": "2022-09-04T14:38:05.959873Z",
"updated_at": "2022-09-04T14:38:05.959897Z",
"structure_string": "Sr1 Ga4\n1.0\n4.200398 0.000000 -1.608315\n-0.615817 4.155010 -1.608315\n-0.029057 -0.033681 6.213312\nSr Ga\n1 4\ndirect\n0.000000 0.000000 0.000000 Sr\n0.618313 0.618313 0.236626 Ga\n0.249999 0.750000 0.500000 Ga\n0.750000 0.250000 0.500001 Ga\n0.381686 0.381687 0.763375 Ga\n",
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{
"id": "jvasp-55675",
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"updated_at": "2022-09-04T14:38:10.082517Z",
"structure_string": "Ba4 Zn4 Cl16\n1.0\n6.540304 -0.000000 0.000000\n0.000000 6.765391 0.000000\n0.000000 0.000000 15.440093\nBa Zn Cl\n4 4 16\ndirect\n0.500000 0.750000 0.629433 Ba\n0.000000 0.250000 0.870567 Ba\n0.500000 0.250000 0.370567 Ba\n0.000000 0.750000 0.129433 Ba\n0.000000 0.750000 0.388880 Zn\n0.500000 0.250000 0.111120 Zn\n0.000000 0.250000 0.611120 Zn\n0.500000 0.750000 0.888880 Zn\n0.743193 0.595157 0.462367 Cl\n0.243194 0.404843 0.037632 Cl\n0.243194 0.904843 0.962367 Cl\n0.743193 0.095157 0.537632 Cl\n0.256806 0.404843 0.537632 Cl\n0.756806 0.595157 0.962367 Cl\n0.862438 0.987125 0.298549 Cl\n0.137562 0.012875 0.701451 Cl\n0.637561 0.487125 0.201451 Cl\n0.137562 0.512875 0.298549 Cl\n0.256806 0.904843 0.462367 Cl\n0.637561 0.987125 0.798549 Cl\n0.362438 0.512875 0.798549 Cl\n0.862438 0.487125 0.701451 Cl\n0.362438 0.012875 0.201451 Cl\n0.756806 0.095157 0.037632 Cl\n",
"nsites": 24,
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"elements": [
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"Zn",
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],
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"volume": 683.1888164006452,
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"formula_full": "Ba4 Zn4 Cl16",
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"formula_anonymous": "ABC4",
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"spacegroup": 60
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{
"id": "jvasp-34409",
"created_at": "2022-09-04T14:38:05.919336Z",
"updated_at": "2022-09-04T14:38:05.919352Z",
"structure_string": "Yb8 Cl12 O2\n1.0\n4.440533 -7.691228 -0.000000\n4.440533 7.691228 0.000000\n0.000000 0.000000 6.698765\nYb Cl O\n8 12 2\ndirect\n0.333333 0.666667 0.569925 Yb\n0.396297 0.198148 0.498403 Yb\n0.603702 0.801851 0.998403 Yb\n0.198148 0.801851 0.998403 Yb\n0.198148 0.396297 0.998403 Yb\n0.801851 0.603702 0.498403 Yb\n0.801851 0.198148 0.498403 Yb\n0.666667 0.333333 0.069925 Yb\n0.725188 0.862594 0.611211 Cl\n0.137406 0.274811 0.611211 Cl\n0.137405 0.862594 0.611211 Cl\n0.274811 0.137406 0.111210 Cl\n0.069580 0.534790 0.288562 Cl\n0.930419 0.465209 0.788562 Cl\n0.534790 0.465209 0.788562 Cl\n0.862594 0.137405 0.111210 Cl\n0.465209 0.930419 0.288562 Cl\n0.862594 0.725188 0.111210 Cl\n0.465209 0.534790 0.288562 Cl\n0.534790 0.069580 0.788562 Cl\n0.333333 0.666667 0.894054 O\n0.666667 0.333333 0.394054 O\n",
"nsites": 22,
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"elements": [
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],
"chemical_system": "Cl-O-Yb",
"density": 6.683829794398065,
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"volume": 457.56787509181265,
"volume_molar": 12.525173413895425,
"formula_full": "Yb8 Cl12 O2",
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"energy_above_hull": 0.0,
"spacegroup": 186
},
{
"id": "jvasp-10267",
"created_at": "2022-09-04T14:38:11.463099Z",
"updated_at": "2022-09-04T14:38:11.463131Z",
"structure_string": "K10 As4 Au2\n1.0\n2.849213 -4.934982 -0.000000\n2.849213 4.934982 0.000000\n-0.000000 -0.000000 19.333929\nK As Au\n10 4 2\ndirect\n0.333333 0.666666 0.549702 K\n0.666666 0.333333 0.049702 K\n0.666666 0.333333 0.450298 K\n0.333333 0.666666 0.950298 K\n0.000000 0.000000 0.148006 K\n0.000000 0.000000 0.648006 K\n0.000000 0.000000 0.851994 K\n0.000000 0.000000 0.351994 K\n0.333333 0.666666 0.750000 K\n0.666666 0.333333 0.250000 K\n0.333333 0.666666 0.119724 As\n0.666666 0.333333 0.619724 As\n0.333333 0.666666 0.380276 As\n0.666666 0.333333 0.880276 As\n0.666666 0.333333 0.750000 Au\n0.333333 0.666666 0.250000 Au\n",
"nsites": 16,
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"elements": [
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"Au"
],
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"density": 3.3125245726340817,
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"formula_full": "K10 As4 Au2",
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{
"id": "jvasp-33824",
"created_at": "2022-09-04T14:38:05.978034Z",
"updated_at": "2022-09-04T14:38:05.978067Z",
"structure_string": "Tm2 I6\n1.0\n10.464590 -0.000000 -0.000000\n-5.232294 9.062601 -0.000000\n0.000000 -0.000000 3.939771\nTm I\n2 6\ndirect\n0.333334 0.666668 0.749999 Tm\n0.666668 0.333333 0.249998 Tm\n0.207492 0.414984 0.249998 I\n0.585016 0.792508 0.249998 I\n0.207493 0.792508 0.249998 I\n0.792510 0.585017 0.749999 I\n0.414984 0.207490 0.749999 I\n0.792508 0.207490 0.749999 I\n",
"nsites": 8,
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"elements": [
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"density": 4.885594169193026,
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"volume": 373.6337134299747,
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"formula_full": "Tm2 I6",
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"spacegroup": 194
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{
"id": "jvasp-12483",
"created_at": "2022-09-04T14:38:10.046929Z",
"updated_at": "2022-09-04T14:38:10.046948Z",
"structure_string": "Pb4 I4 Cl4\n1.0\n4.644140 -0.000000 0.000000\n0.000000 8.182603 0.000000\n0.000000 0.000000 9.666920\nPb I Cl\n4 4 4\ndirect\n0.250000 0.717527 0.616399 Pb\n0.750000 0.282473 0.383601 Pb\n0.250000 0.217527 0.883601 Pb\n0.750000 0.782473 0.116399 Pb\n0.250000 0.467996 0.169970 I\n0.750000 0.032003 0.669970 I\n0.250000 0.967996 0.330030 I\n0.750000 0.532003 0.830030 I\n0.750000 0.639852 0.438591 Cl\n0.250000 0.860147 0.938591 Cl\n0.750000 0.139852 0.061409 Cl\n0.250000 0.360147 0.561409 Cl\n",
"nsites": 12,
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"elements": [
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"density": 6.6819952940102985,
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"volume": 367.3541146243804,
"volume_molar": 18.435484891943275,
"formula_full": "Pb4 I4 Cl4",
"formula_reduced": "PbICl",
"formula_anonymous": "ABC",
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"spacegroup": 62
},
{
"id": "jvasp-14385",
"created_at": "2022-09-04T14:38:17.464171Z",
"updated_at": "2022-09-04T14:38:17.464198Z",
"structure_string": "K2 Hg7\n1.0\n3.544853 -6.139866 0.000000\n3.544853 6.139866 -0.000000\n-0.000000 -0.000000 6.315821\nK Hg\n2 7\ndirect\n0.333332 0.666667 0.168159 K\n0.666667 0.333332 0.831841 K\n0.183010 0.816989 0.671859 Hg\n0.633976 0.816988 0.671859 Hg\n0.183011 0.366023 0.671859 Hg\n0.816989 0.183010 0.328141 Hg\n0.816988 0.633976 0.328141 Hg\n0.366023 0.183011 0.328141 Hg\n0.000000 0.000000 0.000000 Hg\n",
"nsites": 9,
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"elements": [
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],
"chemical_system": "Hg-K",
"density": 8.953154265493719,
"density_atomic": 0.03273599740184598,
"volume": 274.92670803708245,
"volume_molar": 18.3960814942526,
"formula_full": "K2 Hg7",
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"formula_anonymous": "A2B7",
"energy_above_hull": 0.0,
"spacegroup": 164
},
{
"id": "jvasp-109859",
"created_at": "2022-09-04T14:38:18.208318Z",
"updated_at": "2022-09-04T14:38:18.208338Z",
"structure_string": "K2 Ga1 Au1 F6\n1.0\n5.306576 -0.000000 3.063753\n1.768859 5.003088 3.063753\n-0.000000 -0.000000 6.127506\nK Ga Au F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750001 0.750000 0.749999 K\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.499999 Au\n0.220914 0.220914 0.779086 F\n0.220915 0.779086 0.779085 F\n0.779086 0.779086 0.220913 F\n0.220915 0.779086 0.220914 F\n0.779086 0.220914 0.779085 F\n0.779086 0.220914 0.220914 F\n",
"nsites": 10,
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"F"
],
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"density": 4.6839119516143235,
"density_atomic": 0.0614700723792898,
"volume": 162.68079104083097,
"volume_molar": 9.796866225960311,
"formula_full": "K2 Ga1 Au1 F6",
"formula_reduced": "K2GaAuF6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-109853",
"created_at": "2022-09-04T14:38:19.042052Z",
"updated_at": "2022-09-04T14:38:19.042073Z",
"structure_string": "K2 As1 Au1 I6\n1.0\n7.099670 -0.000000 4.098996\n2.366557 6.693633 4.098996\n-0.000000 0.000000 8.197993\nK As Au I\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 As\n0.500000 0.500000 0.500000 Au\n0.751006 0.248994 0.248994 I\n0.248994 0.248994 0.751006 I\n0.248994 0.751006 0.751006 I\n0.248994 0.751006 0.248994 I\n0.751006 0.248994 0.751006 I\n0.751007 0.751006 0.248994 I\n",
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"density_atomic": 0.025668021656344825,
"volume": 389.58982246020196,
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"formula_full": "K2 As1 Au1 I6",
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"spacegroup": 225
},
{
"id": "jvasp-109483",
"created_at": "2022-09-04T14:38:06.604830Z",
"updated_at": "2022-09-04T14:38:06.604857Z",
"structure_string": "K1 Na2 Ir1 F6\n1.0\n5.427354 -0.000000 3.133484\n1.809118 5.116958 3.133484\n-0.000000 -0.000000 6.266969\nK Na Ir F\n1 2 1 6\ndirect\n0.500000 0.500000 0.499999 K\n0.750000 0.750000 0.749999 Na\n0.250000 0.250000 0.250000 Na\n0.000000 0.000000 0.000000 Ir\n0.771998 0.228002 0.228001 F\n0.228001 0.228002 0.771998 F\n0.228002 0.771999 0.771998 F\n0.228002 0.771999 0.228001 F\n0.771998 0.228002 0.771998 F\n0.771998 0.771999 0.228001 F\n",
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"density_atomic": 0.057456934563349944,
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"formula_full": "K1 Na2 Ir1 F6",
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"spacegroup": 225
},
{
"id": "jvasp-12478",
"created_at": "2022-09-04T14:38:06.590511Z",
"updated_at": "2022-09-04T14:38:06.590521Z",
"structure_string": "Sr2 Zn2 Cl8\n1.0\n6.020087 -0.000001 -2.482326\n-1.023564 5.932433 -2.482327\n-0.003062 -0.003635 8.533630\nSr Zn Cl\n2 2 8\ndirect\n0.875001 0.625000 0.750000 Sr\n0.125000 0.375000 0.250000 Sr\n0.625001 0.875000 0.250000 Zn\n0.375001 0.125001 0.750000 Zn\n0.716837 0.364858 0.914685 Cl\n0.864858 0.697849 0.414685 Cl\n0.283165 0.635143 0.085315 Cl\n0.450174 0.783165 0.585315 Cl\n0.549828 0.216836 0.414685 Cl\n0.802153 0.950173 0.085315 Cl\n0.135143 0.302152 0.585315 Cl\n0.197849 0.049828 0.914685 Cl\n",
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],
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"density_atomic": 0.039388250532967996,
"volume": 304.6593803387127,
"volume_molar": 15.289180602117538,
"formula_full": "Sr2 Zn2 Cl8",
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},
{
"id": "jvasp-108594",
"created_at": "2022-09-04T14:38:18.209825Z",
"updated_at": "2022-09-04T14:38:18.209846Z",
"structure_string": "Rb2 Hg1 As1 Br6\n1.0\n6.812049 -0.000000 3.932939\n2.270683 6.422462 3.932939\n-0.000000 -0.000000 7.865877\nRb Hg As Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750001 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500001 Hg\n0.000000 0.000000 0.000000 As\n0.759870 0.240130 0.240130 Br\n0.240130 0.240130 0.759870 Br\n0.240130 0.759870 0.759871 Br\n0.240130 0.759870 0.240131 Br\n0.759870 0.240130 0.759870 Br\n0.759870 0.759870 0.240131 Br\n",
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],
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"volume": 344.1331086284436,
"volume_molar": 20.72418020336858,
"formula_full": "Rb2 Hg1 As1 Br6",
"formula_reduced": "Rb2HgAsBr6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 0.0,
"spacegroup": 225
}
]
}