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{
"id": "jvasp-29673",
"created_at": "2022-09-04T14:36:42.512925Z",
"updated_at": "2022-09-04T14:36:42.512952Z",
"structure_string": "Hg3 Br6\n1.0\n7.098200 0.000001 0.000000\n-3.549101 6.147222 0.000000\n0.000000 -0.000000 6.194502\nHg Br\n3 6\ndirect\n0.333333 0.666667 0.478699 Hg\n0.000000 0.000000 0.477472 Hg\n0.666667 0.333333 0.476869 Hg\n0.000388 0.333596 0.218298 Br\n0.999622 0.666532 0.737055 Br\n0.333468 0.333089 0.737055 Br\n0.333208 0.999612 0.218298 Br\n0.666911 0.000378 0.737055 Br\n0.666404 0.666792 0.218298 Br\n",
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"formula_full": "Hg3 Br6",
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{
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"created_at": "2022-09-04T14:35:50.126579Z",
"updated_at": "2022-09-04T14:35:50.126606Z",
"structure_string": "Ba1 Ca1 I4\n1.0\n6.888576 0.000000 0.077634\n0.000000 4.728891 0.000000\n0.074949 0.000000 8.393813\nBa Ca I\n1 1 4\ndirect\n0.000000 0.500000 0.500000 Ba\n0.000000 0.000000 0.000000 Ca\n0.270789 0.000000 0.692211 I\n0.250200 0.500000 0.141801 I\n0.749800 0.500000 0.858198 I\n0.729212 0.000000 0.307788 I\n",
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{
"id": "jvasp-58383",
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"updated_at": "2022-09-04T14:37:30.461467Z",
"structure_string": "Al1 F3\n1.0\n3.627095 -0.000000 0.000000\n0.000000 3.627095 0.000000\n-0.000000 -0.000000 3.627095\nAl F\n1 3\ndirect\n0.000000 0.000000 0.000000 Al\n0.000000 0.000000 0.499999 F\n0.000000 0.499999 0.000000 F\n0.499999 0.000000 0.000000 F\n",
"nsites": 4,
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"elements": [
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"volume": 47.71740219296689,
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"formula_full": "Al1 F3",
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"formula_anonymous": "AB3",
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"spacegroup": 221
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{
"id": "jvasp-36929",
"created_at": "2022-09-04T14:38:08.232087Z",
"updated_at": "2022-09-04T14:38:08.232121Z",
"structure_string": "Cu1 Ag1 F3\n1.0\n3.980065 -0.010052 -0.001076\n0.011100 3.980218 -0.004480\n0.001284 0.004892 3.980066\nCu Ag F\n1 1 3\ndirect\n0.512032 0.501985 0.499996 Cu\n0.011812 0.002033 0.000026 Ag\n0.512085 0.502119 0.999994 F\n0.012031 0.501882 0.499922 F\n0.512033 0.001975 0.500064 F\n",
"nsites": 5,
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"elements": [
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"chemical_system": "Ag-Cu-F",
"density": 6.0155050131914924,
"density_atomic": 0.07930106296383473,
"volume": 63.050857241097155,
"volume_molar": 7.594022746891046,
"formula_full": "Cu1 Ag1 F3",
"formula_reduced": "CuAgF3",
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"spacegroup": 221
},
{
"id": "jvasp-37694",
"created_at": "2022-09-04T14:38:07.091569Z",
"updated_at": "2022-09-04T14:38:07.091601Z",
"structure_string": "Tl6 Br2\n1.0\n3.455967 -5.985909 -0.000000\n3.455967 5.985909 0.000000\n-0.000000 0.000000 6.163393\nTl Br\n6 2\ndirect\n0.832622 0.665243 0.750000 Tl\n0.832622 0.167379 0.750000 Tl\n0.334758 0.167379 0.750000 Tl\n0.167379 0.334758 0.250000 Tl\n0.167379 0.832622 0.250000 Tl\n0.665243 0.832622 0.250000 Tl\n0.666667 0.333333 0.250000 Br\n0.333333 0.666667 0.750000 Br\n",
"nsites": 8,
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"elements": [
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"density": 9.026025399667088,
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"volume": 255.00550358565064,
"volume_molar": 19.19598796459341,
"formula_full": "Tl6 Br2",
"formula_reduced": "Tl3Br",
"formula_anonymous": "AB3",
"energy_above_hull": 0.0040425,
"spacegroup": 194
},
{
"id": "jvasp-37001",
"created_at": "2022-09-04T14:37:58.066412Z",
"updated_at": "2022-09-04T14:37:58.066425Z",
"structure_string": "Rb2 In2 Br6\n1.0\n6.867823 -0.062426 3.847903\n2.225928 6.497394 3.847903\n-0.088220 -0.062426 7.871821\nRb In Br\n2 2 6\ndirect\n0.256031 0.256030 0.256031 Rb\n0.756031 0.756029 0.756030 Rb\n0.005688 0.005688 0.005688 In\n0.505688 0.505687 0.505687 In\n0.255469 0.819989 0.691323 Br\n0.819990 0.691322 0.255468 Br\n0.691323 0.255468 0.819990 Br\n0.191323 0.319989 0.755469 Br\n0.755469 0.191322 0.319990 Br\n0.319991 0.755468 0.191323 Br\n",
"nsites": 10,
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"elements": [
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"density": 4.108149779524332,
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"volume": 355.6995607899431,
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"formula_full": "Rb2 In2 Br6",
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"formula_anonymous": "ABC3",
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"spacegroup": 167
},
{
"id": "jvasp-41943",
"created_at": "2022-09-04T14:37:38.738971Z",
"updated_at": "2022-09-04T14:37:38.738998Z",
"structure_string": "Li1 Cu3\n1.0\n-1.817414 1.817414 3.656218\n1.817414 -1.817414 3.656218\n1.817414 1.817414 -3.656218\nLi Cu\n1 3\ndirect\n0.000000 0.000000 0.000000 Li\n0.749998 0.250000 0.499998 Cu\n0.250000 0.749998 0.499998 Cu\n0.500001 0.500001 0.000000 Cu\n",
"nsites": 4,
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"elements": [
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"volume": 48.30585930997964,
"volume_molar": 7.272617107436346,
"formula_full": "Li1 Cu3",
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"spacegroup": 139
},
{
"id": "jvasp-99794",
"created_at": "2022-09-04T14:36:37.202174Z",
"updated_at": "2022-09-04T14:36:37.202198Z",
"structure_string": "K1 Ca3\n1.0\n5.147739 -0.058674 -4.662183\n-1.051181 5.039612 -4.662183\n0.048256 0.058674 6.944988\nK Ca\n1 3\ndirect\n0.000000 0.000000 0.000000 K\n0.750001 0.250000 0.500001 Ca\n0.250001 0.750000 0.500001 Ca\n0.500000 0.500000 0.000001 Ca\n",
"nsites": 4,
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"volume": 182.58546160436978,
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"formula_full": "K1 Ca3",
"formula_reduced": "KCa3",
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"spacegroup": 139
},
{
"id": "jvasp-41991",
"created_at": "2022-09-04T14:37:34.104605Z",
"updated_at": "2022-09-04T14:37:34.104629Z",
"structure_string": "Li1 Ag3\n1.0\n-2.028633 2.028633 4.077153\n2.028633 -2.028633 4.077153\n2.028633 2.028633 -4.077153\nLi Ag\n1 3\ndirect\n0.000000 0.000000 0.000000 Li\n0.749998 0.250000 0.499998 Ag\n0.250000 0.749998 0.499998 Ag\n0.500000 0.500000 0.000000 Ag\n",
"nsites": 4,
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"elements": [
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"density": 8.178176997663554,
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"volume": 67.11567654375162,
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"formula_full": "Li1 Ag3",
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"spacegroup": 139
},
{
"id": "jvasp-123359",
"created_at": "2022-09-04T14:38:54.164778Z",
"updated_at": "2022-09-04T14:38:54.164806Z",
"structure_string": "Ag3 Sn1\n1.0\n4.260094 -0.000000 0.000000\n0.000000 4.260094 0.000000\n-0.000000 0.000000 4.260094\nAg Sn\n3 1\ndirect\n0.000000 0.500000 0.500000 Ag\n0.500000 0.000000 0.500000 Ag\n0.500000 0.500000 0.000000 Ag\n0.000000 0.000000 0.000000 Sn\n",
"nsites": 4,
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"spacegroup": 221
},
{
"id": "jvasp-99573",
"created_at": "2022-09-04T14:36:18.870594Z",
"updated_at": "2022-09-04T14:36:18.870613Z",
"structure_string": "Tm2 Ga6\n1.0\n6.211950 -0.000000 0.000000\n-3.105975 5.379706 0.000000\n0.000000 0.000000 4.512384\nTm Ga\n2 6\ndirect\n0.333333 0.666667 0.749999 Tm\n0.666667 0.333334 0.250000 Tm\n0.150683 0.301367 0.250000 Ga\n0.698633 0.849317 0.250000 Ga\n0.150683 0.849317 0.250000 Ga\n0.849316 0.698634 0.749999 Ga\n0.301367 0.150684 0.749999 Ga\n0.849316 0.150684 0.749999 Ga\n",
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"volume": 150.7969453568301,
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"formula_full": "Tm2 Ga6",
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},
{
"id": "jvasp-12919",
"created_at": "2022-09-04T14:37:07.581104Z",
"updated_at": "2022-09-04T14:37:07.581124Z",
"structure_string": "Cu2 Pt2 F12\n1.0\n4.941826 0.032307 0.039874\n2.442696 4.296514 0.042678\n2.385364 1.393436 9.308566\nCu Pt F\n2 2 12\ndirect\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.500000 Cu\n0.750071 0.749935 0.749999 Pt\n0.249930 0.250065 0.250002 Pt\n0.882172 0.213276 0.373510 F\n0.117829 0.786725 0.626491 F\n0.531028 0.882320 0.373503 F\n0.468972 0.117681 0.626498 F\n0.382319 0.713169 0.873510 F\n0.617681 0.286832 0.126491 F\n0.713286 0.031058 0.873467 F\n0.286715 0.968943 0.126533 F\n0.031189 0.382192 0.873494 F\n-0.031189 0.617808 0.126507 F\n0.786862 0.468827 0.626520 F\n0.213140 0.531174 0.373480 F\n",
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