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{
"id": "jvasp-28928",
"created_at": "2022-09-04T14:37:45.252332Z",
"updated_at": "2022-09-04T14:37:45.252356Z",
"structure_string": "Te2 W4 Se4 S2\n1.0\n3.348168 -0.000001 0.000001\n-1.674085 2.899597 0.000004\n0.000006 0.000050 37.870547\nTe W Se S\n2 4 4 2\ndirect\n0.333357 0.666709 0.707786 Te\n0.333359 0.666714 0.607200 Te\n0.333315 0.666626 0.094020 W\n0.333311 0.666616 0.469583 W\n0.666693 0.333383 0.281787 W\n0.666690 0.333377 0.657543 W\n0.333362 0.666719 0.326004 Se\n0.666648 0.333288 0.425381 Se\n0.666641 0.333277 0.513782 Se\n0.333357 0.666713 0.237561 Se\n0.666648 0.333293 0.053857 S\n0.666645 0.333290 0.134243 S\n",
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{
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"structure_string": "Th2 Ag2 P2 O2\n1.0\n3.993617 -0.000000 -0.000000\n-0.000000 3.993617 0.000000\n-0.000000 0.000000 8.802638\nTh Ag P O\n2 2 2 2\ndirect\n0.750001 0.750001 0.845157 Th\n0.250000 0.250000 0.154843 Th\n0.750001 0.250000 0.500000 Ag\n0.250000 0.750001 0.500000 Ag\n0.750001 0.750001 0.297159 P\n0.250000 0.250000 0.702841 P\n0.750001 0.250000 0.000000 O\n0.250000 0.750001 0.000000 O\n",
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"formula_full": "Th2 Ag2 P2 O2",
"formula_reduced": "ThAgPO",
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"spacegroup": 129
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{
"id": "jvasp-120464",
"created_at": "2022-09-04T14:38:50.868723Z",
"updated_at": "2022-09-04T14:38:50.868741Z",
"structure_string": "Th2 Al4 Si2 Au3\n1.0\n12.078642 -0.009338 0.000000\n-11.307841 4.245753 0.000000\n-0.000000 -0.000000 4.290087\nTh Al Si Au\n2 4 2 3\ndirect\n0.821732 0.178266 -0.000000 Th\n0.178266 0.821732 -0.000000 Th\n0.562895 0.437104 -0.000000 Al\n0.437104 0.562895 -0.000000 Al\n0.937567 0.062432 0.500000 Al\n0.062432 0.937567 0.500000 Al\n0.726566 0.273433 0.500000 Si\n0.273433 0.726566 0.500000 Si\n0.622817 0.377181 0.500000 Au\n0.377181 0.622817 0.500000 Au\n0.000000 0.000000 0.000000 Au\n",
"nsites": 11,
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"elements": [
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"Si",
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],
"chemical_system": "Al-Au-Si-Th",
"density": 9.220086866071155,
"density_atomic": 0.05010128841553331,
"volume": 219.55523196863697,
"volume_molar": 12.019931922814399,
"formula_full": "Th2 Al4 Si2 Au3",
"formula_reduced": "Th2Al4Si2Au3",
"formula_anonymous": "A2B2C3D4",
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"spacegroup": 65
},
{
"id": "jvasp-62981",
"created_at": "2022-09-04T14:35:40.748554Z",
"updated_at": "2022-09-04T14:35:40.748567Z",
"structure_string": "Th1 B2 Pt2 C1\n1.0\n-1.927033 1.927033 5.456641\n1.927033 -1.927033 5.456641\n1.927033 1.927033 -5.456641\nTh B Pt C\n1 2 2 1\ndirect\n0.000000 0.000000 0.000000 Th\n0.635960 0.635960 0.000000 B\n0.364039 0.364039 0.000000 B\n0.250000 0.749999 0.499999 Pt\n0.749999 0.250000 0.499999 Pt\n0.500000 0.500000 0.000000 C\n",
"nsites": 6,
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"elements": [
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"Pt",
"C"
],
"chemical_system": "B-C-Pt-Th",
"density": 13.436386882675997,
"density_atomic": 0.07402656086498019,
"volume": 81.05198904138778,
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"formula_full": "Th1 B2 Pt2 C1",
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"formula_anonymous": "ABC2D2",
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"spacegroup": 139
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{
"id": "jvasp-94340",
"created_at": "2022-09-04T14:35:46.533814Z",
"updated_at": "2022-09-04T14:35:46.533832Z",
"structure_string": "Th1 B2 Rh2 C1\n1.0\n3.889621 -0.000000 0.000000\n-0.000000 3.889621 0.000000\n-1.944811 -1.944811 5.113553\nTh B Rh C\n1 2 2 1\ndirect\n0.000000 0.000000 0.000000 Th\n0.647473 0.647473 0.294947 B\n0.352526 0.352526 0.705053 B\n0.750000 0.250000 0.500000 Rh\n0.250000 0.750000 0.500000 Rh\n0.500000 0.500000 -0.000000 C\n",
"nsites": 6,
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"elements": [
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],
"chemical_system": "B-C-Rh-Th",
"density": 10.11991021473799,
"density_atomic": 0.0775557346856109,
"volume": 77.36371816116899,
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"formula_full": "Th1 B2 Rh2 C1",
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{
"id": "jvasp-90721",
"created_at": "2022-09-04T14:35:44.150108Z",
"updated_at": "2022-09-04T14:35:44.150117Z",
"structure_string": "Th2 Cu2 P2 O2\n1.0\n3.918705 0.000000 -0.000000\n0.000000 3.918705 -0.000000\n0.000000 -0.000000 8.317429\nTh Cu P O\n2 2 2 2\ndirect\n0.749999 0.749999 0.333234 Th\n0.250000 0.250000 0.666766 Th\n0.749999 0.250000 0.000000 Cu\n0.250000 0.749999 0.000000 Cu\n0.749999 0.749999 0.828043 P\n0.250000 0.250000 0.171957 P\n0.749999 0.250000 0.500000 O\n0.250000 0.749999 0.500000 O\n",
"nsites": 8,
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"elements": [
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],
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"density": 8.90713381214786,
"density_atomic": 0.06263480686849644,
"volume": 127.72450974098518,
"volume_molar": 9.61468720202755,
"formula_full": "Th2 Cu2 P2 O2",
"formula_reduced": "ThCuPO",
"formula_anonymous": "ABCD",
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"spacegroup": 129
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{
"id": "jvasp-56302",
"created_at": "2022-09-04T14:37:52.867138Z",
"updated_at": "2022-09-04T14:37:52.867171Z",
"structure_string": "Th2 Fe4 Si2 C2\n1.0\n3.896688 -0.000000 0.000000\n-1.948345 5.371637 -0.000000\n0.000000 -0.000000 6.815808\nTh Fe Si C\n2 4 2 2\ndirect\n0.941126 0.882250 0.250000 Th\n0.058876 0.117751 0.750000 Th\n0.663229 0.326457 0.060373 Fe\n0.663229 0.326457 0.439627 Fe\n0.336773 0.673544 0.939627 Fe\n0.336773 0.673544 0.560373 Fe\n0.223813 0.447625 0.250000 Si\n0.776189 0.552376 0.750000 Si\n0.500000 0.000000 0.500000 C\n0.500000 0.000000 0.000000 C\n",
"nsites": 10,
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"elements": [
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"Si",
"C"
],
"chemical_system": "C-Fe-Si-Th",
"density": 8.934944841167635,
"density_atomic": 0.07009392206597631,
"volume": 142.66572200921274,
"volume_molar": 8.591530595665091,
"formula_full": "Th2 Fe4 Si2 C2",
"formula_reduced": "ThFe2SiC",
"formula_anonymous": "ABCD2",
"energy_above_hull": 4.02640904,
"spacegroup": 63
},
{
"id": "jvasp-35532",
"created_at": "2022-09-04T14:37:51.591537Z",
"updated_at": "2022-09-04T14:37:51.591560Z",
"structure_string": "Th2 Fe2 Si2 C1\n1.0\n0.000000 -3.988669 -0.000000\n4.227502 -1.994335 -3.499383\n4.283099 -1.994335 3.564185\nTh Fe Si C\n2 2 2 1\ndirect\n0.442297 0.816433 0.298969 Th\n0.557701 0.183566 0.701032 Th\n0.808174 0.308195 0.075456 Fe\n0.191824 0.691804 0.924545 Fe\n0.821978 0.625364 0.730678 Si\n0.178020 0.374635 0.269323 Si\n0.000000 0.000000 0.000000 C\n",
"nsites": 7,
"nelements": 4,
"elements": [
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],
"chemical_system": "C-Fe-Si-Th",
"density": 8.919560195856425,
"density_atomic": 0.058390434375121064,
"volume": 119.88264987085886,
"volume_molar": 10.3135741743444,
"formula_full": "Th2 Fe2 Si2 C1",
"formula_reduced": "Th2Fe2Si2C",
"formula_anonymous": "AB2C2D2",
"energy_above_hull": 4.1320842,
"spacegroup": 12
},
{
"id": "jvasp-95728",
"created_at": "2022-09-04T14:36:16.182659Z",
"updated_at": "2022-09-04T14:36:16.182691Z",
"structure_string": "Th1 Mn4 Cu3 O12\n1.0\n6.015930 -0.000036 -2.126863\n-3.008040 5.209918 -2.126987\n0.000086 -0.000004 6.380831\nTh Mn Cu O\n1 4 3 12\ndirect\n-0.000001 -0.000002 -0.000002 Th\n-0.000001 -0.000001 0.500001 Mn\n0.500001 0.000001 0.000003 Mn\n0.500002 0.500000 0.500001 Mn\n-0.000003 0.499999 -0.000003 Mn\n0.500001 0.000001 0.500000 Cu\n0.500001 0.500001 0.000000 Cu\n0.000000 0.500001 0.500001 Cu\n0.524565 0.821934 0.702632 O\n0.880700 0.178067 0.702632 O\n0.475434 0.178067 0.297367 O\n0.178051 0.702640 0.880689 O\n0.702624 0.880681 0.178058 O\n0.702622 0.524564 0.821943 O\n0.178051 0.297362 0.475410 O\n0.821950 0.702638 0.524589 O\n0.119302 0.821933 0.297369 O\n0.297377 0.119321 0.821943 O\n0.297376 0.475435 0.178057 O\n0.821952 0.297361 0.119312 O\n",
"nsites": 20,
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"elements": [
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],
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"density": 6.928241812660325,
"density_atomic": 0.10000430341396123,
"volume": 199.99139354244903,
"volume_molar": 6.021881613505916,
"formula_full": "Th1 Mn4 Cu3 O12",
"formula_reduced": "ThMn4(CuO4)3",
"formula_anonymous": "AB3C4D12",
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"spacegroup": 204
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{
"id": "jvasp-110900",
"created_at": "2022-09-04T14:38:48.644478Z",
"updated_at": "2022-09-04T14:38:48.644505Z",
"structure_string": "Th2 Mn4 Si2 C2\n1.0\n5.729012 0.066673 0.000000\n-4.389283 3.682420 0.000000\n0.000000 0.000000 6.758043\nTh Mn Si C\n2 4 2 2\ndirect\n0.556119 0.443881 0.250000 Th\n0.443881 0.556119 0.750000 Th\n0.834229 0.165770 0.071661 Mn\n0.165771 0.834230 0.928338 Mn\n0.165771 0.834230 0.571661 Mn\n0.834229 0.165770 0.428338 Mn\n0.272542 0.727458 0.250000 Si\n0.727458 0.272541 0.750000 Si\n0.000000 0.000000 0.000000 C\n0.000000 0.000000 0.500000 C\n",
"nsites": 10,
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],
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"density": 8.776820311261359,
"density_atomic": 0.06918038654961646,
"volume": 144.54964042197074,
"volume_molar": 8.704982814284936,
"formula_full": "Th2 Mn4 Si2 C2",
"formula_reduced": "ThMn2SiC",
"formula_anonymous": "ABCD2",
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"spacegroup": 63
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{
"id": "jvasp-100791",
"created_at": "2022-09-04T14:36:37.293443Z",
"updated_at": "2022-09-04T14:36:37.293455Z",
"structure_string": "Th2 P1 N1 O1\n1.0\n4.040206 0.000000 0.000000\n-2.020103 3.498922 0.000000\n0.000000 -0.000000 6.884751\nTh P N O\n2 1 1 1\ndirect\n0.333334 0.666666 0.276954 Th\n0.666667 0.333333 0.723846 Th\n0.000000 0.000000 0.008942 P\n0.333334 0.666666 0.621406 N\n0.666667 0.333333 0.368853 O\n",
"nsites": 5,
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"elements": [
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"formula_full": "Th2 P1 N1 O1",
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},
{
"id": "jvasp-101436",
"created_at": "2022-09-04T14:36:39.658398Z",
"updated_at": "2022-09-04T14:36:39.658420Z",
"structure_string": "Th2 Si2 Os4 C2\n1.0\n5.999283 -0.012831 -0.000000\n-4.661218 3.776849 0.000000\n-0.000000 0.000000 7.208812\nTh Si Os C\n2 2 4 2\ndirect\n0.553560 0.446440 0.250000 Th\n0.446440 0.553560 0.750000 Th\n0.272764 0.727237 0.250000 Si\n0.727236 0.272764 0.750000 Si\n0.835206 0.164794 0.055749 Os\n0.164794 0.835206 0.944250 Os\n0.164794 0.835206 0.555749 Os\n0.835206 0.164794 0.444251 Os\n0.000000 0.000000 0.000000 C\n0.000000 0.000000 0.500000 C\n",
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"elements": [
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"density": 13.303855907686561,
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"volume": 162.90889962853748,
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"formula_full": "Th2 Si2 Os4 C2",
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}
]
}