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{
"id": "jvasp-20379",
"created_at": "2022-09-04T14:37:44.707289Z",
"updated_at": "2022-09-04T14:37:44.707304Z",
"structure_string": "Th2 Ga4\n1.0\n4.110005 0.000000 -1.140497\n-0.316480 4.097801 -1.140497\n-0.008154 -0.008808 7.946472\nTh Ga\n2 4\ndirect\n0.874999 0.625000 0.249999 Th\n0.125001 0.375000 0.750000 Th\n0.708277 0.958276 0.916554 Ga\n0.458277 0.208277 0.416554 Ga\n0.541723 0.791723 0.583445 Ga\n0.291723 0.041723 0.083445 Ga\n",
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{
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"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",
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"formula_full": "Th2 Fe4 Si2 C2",
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"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",
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"elements": [
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"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",
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"spacegroup": 12
},
{
"id": "jvasp-110152",
"created_at": "2022-09-04T14:37:54.887714Z",
"updated_at": "2022-09-04T14:37:54.887742Z",
"structure_string": "Th2 Fe1 Si3\n1.0\n4.009157 0.001059 -6.491460\n-0.340214 3.895929 -6.551212\n0.036856 -0.001059 7.629615\nTh Fe Si\n2 1 3\ndirect\n0.750879 0.250877 0.500002 Th\n0.006310 0.006310 0.000000 Th\n0.161732 0.661731 0.500002 Fe\n0.589721 0.589721 0.000001 Si\n0.323349 0.823347 0.500002 Si\n0.418016 0.418015 0.000001 Si\n",
"nsites": 6,
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"elements": [
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],
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"density": 8.355325738002339,
"density_atomic": 0.049969028353572024,
"volume": 120.07437802362413,
"volume_molar": 12.051746768795255,
"formula_full": "Th2 Fe1 Si3",
"formula_reduced": "Th2FeSi3",
"formula_anonymous": "AB2C3",
"energy_above_hull": 3.508257083333333,
"spacegroup": 44
},
{
"id": "jvasp-117336",
"created_at": "2022-09-04T14:38:26.318855Z",
"updated_at": "2022-09-04T14:38:26.318883Z",
"structure_string": "Th2 Fe17 H3\n1.0\n6.295368 0.029263 0.709639\n0.637396 6.263086 0.709639\n0.032241 0.029263 6.335157\nTh Fe H\n2 17 3\ndirect\n0.655576 0.655575 0.655576 Th\n0.344425 0.344424 0.344425 Th\n0.093750 0.093750 0.093750 Fe\n0.906251 0.906250 0.906251 Fe\n0.661847 0.149911 0.661847 Fe\n0.149912 0.661847 0.661847 Fe\n0.661847 0.661847 0.149912 Fe\n0.338154 0.850089 0.338154 Fe\n0.850089 0.338153 0.338154 Fe\n0.338153 0.338153 0.850089 Fe\n0.280042 0.719959 0.000000 Fe\n0.719959 -0.000001 0.280042 Fe\n0.000000 0.280041 0.719959 Fe\n0.280041 -0.000001 0.719959 Fe\n0.000000 0.719959 0.280041 Fe\n0.719959 0.280041 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 -0.000000 0.000000 Fe\n-0.000000 -0.000000 0.500000 Fe\n0.500000 0.500000 0.000000 H\n0.000000 0.500000 0.500000 H\n0.500000 -0.000001 0.500000 H\n",
"nsites": 22,
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"elements": [
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"density": 9.430750585396591,
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"volume": 249.40701676295168,
"volume_molar": 6.827109824900794,
"formula_full": "Th2 Fe17 H3",
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"formula_anonymous": "A2B3C17",
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},
{
"id": "jvasp-37535",
"created_at": "2022-09-04T14:38:11.099367Z",
"updated_at": "2022-09-04T14:38:11.099391Z",
"structure_string": "Th2 Cu4 Sn4\n1.0\n4.472121 -0.000000 0.000000\n0.000000 4.472121 -0.000000\n0.000000 -0.000000 10.609808\nTh Cu Sn\n2 4 4\ndirect\n0.500000 0.000000 0.240273 Th\n0.000000 0.500000 0.759727 Th\n0.500000 0.500000 0.000000 Cu\n0.000000 0.000000 0.000000 Cu\n0.000000 0.500000 0.363686 Cu\n0.500000 0.000000 0.636314 Cu\n0.000000 0.500000 0.128187 Sn\n0.500000 0.500000 0.500000 Sn\n0.000000 0.000000 0.500000 Sn\n0.500000 0.000000 0.871813 Sn\n",
"nsites": 10,
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"elements": [
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"Cu",
"Sn"
],
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"density": 9.336656280880986,
"density_atomic": 0.04712652142775254,
"volume": 212.19474081766316,
"volume_molar": 12.778665977356848,
"formula_full": "Th2 Cu4 Sn4",
"formula_reduced": "Th(CuSn)2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 0.6486659800000001,
"spacegroup": 129
},
{
"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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"Cu",
"P",
"O"
],
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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",
"energy_above_hull": 1.5510012625,
"spacegroup": 129
},
{
"id": "jvasp-106278",
"created_at": "2022-09-04T14:36:44.791616Z",
"updated_at": "2022-09-04T14:36:44.791629Z",
"structure_string": "Th2 Cu1 Tc1\n1.0\n4.394056 0.000000 2.536910\n1.464686 4.142756 2.536910\n0.000000 -0.000000 5.073819\nTh Cu Tc\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Th\n0.750001 0.750001 0.749999 Th\n0.500001 0.500001 0.500000 Cu\n0.000000 0.000000 0.000000 Tc\n",
"nsites": 4,
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"elements": [
"Th",
"Cu",
"Tc"
],
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"density": 11.247895689923634,
"density_atomic": 0.04330819448770494,
"volume": 92.36127359536052,
"volume_molar": 13.905314759103307,
"formula_full": "Th2 Cu1 Tc1",
"formula_reduced": "Th2CuTc",
"formula_anonymous": "ABC2",
"energy_above_hull": 2.9143407875,
"spacegroup": 225
},
{
"id": "jvasp-106715",
"created_at": "2022-09-04T14:37:01.447791Z",
"updated_at": "2022-09-04T14:37:01.447819Z",
"structure_string": "Th2 Cu1 Si3\n1.0\n4.157204 -0.000000 0.000000\n-2.078603 3.600244 0.000000\n0.000000 0.000000 8.170229\nTh Cu Si\n2 1 3\ndirect\n0.333333 0.666666 0.253545 Th\n0.333333 0.666666 0.746456 Th\n0.666666 0.333333 -0.000000 Cu\n0.666666 0.333333 0.500000 Si\n0.000000 0.000000 0.000000 Si\n0.000000 0.000000 0.500000 Si\n",
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"volume": 122.28339878229546,
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"formula_full": "Th2 Cu1 Si3",
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"formula_anonymous": "AB2C3",
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"spacegroup": 187
},
{
"id": "jvasp-55145",
"created_at": "2022-09-04T14:38:34.156329Z",
"updated_at": "2022-09-04T14:38:34.156355Z",
"structure_string": "Th2 Cu1\n1.0\n2.684787 -4.650189 0.000000\n2.684787 4.650189 -0.000000\n-0.000000 -0.000000 3.146944\nTh Cu\n2 1\ndirect\n0.333333 0.666668 0.499999 Th\n0.666668 0.333333 0.499999 Th\n0.000000 0.000000 0.000000 Cu\n",
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"elements": [
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"volume": 78.57772504513127,
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"formula_reduced": "Th2Cu",
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"spacegroup": 191
},
{
"id": "jvasp-16780",
"created_at": "2022-09-04T14:37:57.668668Z",
"updated_at": "2022-09-04T14:37:57.668694Z",
"structure_string": "Th2 Cr1 N3\n1.0\n3.434391 0.000000 -0.900075\n-0.274912 3.603429 -1.048974\n0.000305 0.073882 7.003459\nTh Cr N\n2 1 3\ndirect\n0.354806 0.354804 0.709611 Th\n0.645195 0.645196 0.290391 Th\n0.000000 0.000000 0.000000 Cr\n0.834962 0.834960 0.669922 N\n0.165040 0.165039 0.330080 N\n0.000000 0.500000 0.000000 N\n",
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],
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"volume": 86.95733304597823,
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"formula_full": "Th2 Cr1 N3",
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"spacegroup": 71
},
{
"id": "jvasp-110086",
"created_at": "2022-09-04T14:38:26.249330Z",
"updated_at": "2022-09-04T14:38:26.249350Z",
"structure_string": "Th2 Co2 Si4\n1.0\n8.495406 -0.005704 0.000000\n-7.488193 4.012346 0.000000\n-0.000000 0.000000 4.100953\nTh Co Si\n2 2 4\ndirect\n0.608125 0.391878 0.749999 Th\n0.391878 0.608124 0.250000 Th\n0.820318 0.179684 0.749999 Co\n0.179685 0.820318 0.250000 Co\n0.958790 0.041212 0.749999 Si\n0.041212 0.958790 0.250000 Si\n0.250402 0.749601 0.749999 Si\n0.749601 0.250401 0.250000 Si\n",
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"formula_full": "Th2 Co2 Si4",
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"formula_anonymous": "ABC2",
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"spacegroup": 63
}
]
}