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"results": [
{
"id": "jvasp-3936",
"created_at": "2022-09-04T14:36:34.325591Z",
"updated_at": "2022-09-04T14:36:34.325613Z",
"structure_string": "Th2 N2 Cl2\n1.0\n4.108496 0.000000 0.000000\n0.000000 4.108496 0.000000\n0.000000 0.000000 6.953226\nTh N Cl\n2 2 2\ndirect\n0.500001 0.000000 0.833597 Th\n0.000000 0.500001 0.166404 Th\n0.500001 0.500001 0.000000 N\n0.000000 0.000000 0.000000 N\n0.000000 0.500001 0.620437 Cl\n0.500001 0.000000 0.379563 Cl\n",
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{
"id": "jvasp-111770",
"created_at": "2022-09-04T14:38:40.877544Z",
"updated_at": "2022-09-04T14:38:40.877568Z",
"structure_string": "Th1 Nb4 O12\n1.0\n5.605487 0.000000 0.000000\n0.000000 5.591278 0.000000\n0.000000 0.000000 7.867601\nTh Nb O\n1 4 12\ndirect\n0.764091 0.500000 0.000000 Th\n0.266799 0.500000 0.256774 Nb\n0.763634 0.000000 0.260768 Nb\n0.763634 0.000000 0.739232 Nb\n0.266799 0.500000 0.743226 Nb\n0.802822 0.000000 0.000000 O\n0.169208 0.500000 0.000000 O\n0.985012 0.737087 0.736343 O\n0.985012 0.262913 0.736343 O\n0.985012 0.737087 0.263657 O\n0.509413 0.735496 0.804816 O\n0.312465 0.500000 0.500000 O\n0.509413 0.264505 0.804816 O\n0.509413 0.735496 0.195184 O\n0.509413 0.264505 0.195184 O\n0.985012 0.262913 0.263657 O\n0.669152 0.000000 0.500000 O\n",
"nsites": 17,
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"volume": 246.58506137567224,
"volume_molar": 8.735117346573752,
"formula_full": "Th1 Nb4 O12",
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"formula_anonymous": "AB4C12",
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"spacegroup": 25
},
{
"id": "jvasp-50666",
"created_at": "2022-09-04T14:37:15.091327Z",
"updated_at": "2022-09-04T14:37:15.091344Z",
"structure_string": "Th1 Nb4 O12\n1.0\n3.965590 -3.965590 -0.000000\n3.965590 3.965590 0.000000\n3.965590 -0.000000 7.981421\nTh Nb O\n1 4 12\ndirect\n0.250000 0.250000 0.500000 Th\n0.622044 0.122044 0.755913 Nb\n0.877956 0.377956 0.244087 Nb\n0.122044 0.622044 0.755913 Nb\n0.377956 0.877956 0.244087 Nb\n0.902758 0.373214 0.724028 O\n0.250000 0.750000 0.500000 O\n0.373214 0.373214 0.724028 O\n0.750000 0.250000 0.500000 O\n0.597242 0.597242 0.275972 O\n0.126786 0.597242 0.275972 O\n0.373214 0.902758 0.724028 O\n0.500000 0.000000 0.000000 O\n0.126786 0.126786 0.275972 O\n0.000000 0.500000 0.000000 O\n0.597242 0.126786 0.275972 O\n0.902758 0.902758 0.724028 O\n",
"nsites": 17,
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"elements": [
"Th",
"Nb",
"O"
],
"chemical_system": "Nb-O-Th",
"density": 5.263187118806424,
"density_atomic": 0.06772095671156636,
"volume": 251.03012162698073,
"volume_molar": 8.892580749632929,
"formula_full": "Th1 Nb4 O12",
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"formula_anonymous": "AB4C12",
"energy_above_hull": 3.830086776470589,
"spacegroup": 139
},
{
"id": "jvasp-19857",
"created_at": "2022-09-04T14:35:46.627237Z",
"updated_at": "2022-09-04T14:35:46.627261Z",
"structure_string": "Th1 N1\n1.0\n3.174468 -0.000000 1.832780\n1.058156 2.992917 1.832780\n-0.000000 -0.000000 3.665560\nTh N\n1 1\ndirect\n0.500001 0.500001 0.499999 Th\n0.000000 0.000000 0.000000 N\n",
"nsites": 2,
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"elements": [
"Th",
"N"
],
"chemical_system": "N-Th",
"density": 11.731600312801811,
"density_atomic": 0.057428045570381135,
"volume": 34.826189540942906,
"volume_molar": 10.486410777499898,
"formula_full": "Th1 N1",
"formula_reduced": "ThN",
"formula_anonymous": "AB",
"energy_above_hull": 1.956859425,
"spacegroup": 225
},
{
"id": "jvasp-15387",
"created_at": "2022-09-04T14:36:59.092107Z",
"updated_at": "2022-09-04T14:36:59.092128Z",
"structure_string": "Th1 Mn2 Si2\n1.0\n3.768033 -0.000000 -1.350943\n-0.484350 3.736774 -1.350943\n-0.000251 -0.000286 5.929646\nTh Mn Si\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Th\n0.250000 0.749999 0.500000 Mn\n0.750000 0.249999 0.500000 Mn\n0.374485 0.374484 0.748971 Si\n0.625514 0.625514 0.251030 Si\n",
"nsites": 5,
"nelements": 3,
"elements": [
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"Mn",
"Si"
],
"chemical_system": "Mn-Si-Th",
"density": 7.9177159139382685,
"density_atomic": 0.059888694350826756,
"volume": 83.48821182692849,
"volume_molar": 10.055555268449202,
"formula_full": "Th1 Mn2 Si2",
"formula_reduced": "Th(MnSi)2",
"formula_anonymous": "AB2C2",
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"spacegroup": 139
},
{
"id": "jvasp-21724",
"created_at": "2022-09-04T14:38:34.367365Z",
"updated_at": "2022-09-04T14:38:34.367380Z",
"structure_string": "Th2 Mn2 Se6\n1.0\n4.047230 0.000000 0.000000\n-2.023615 6.340571 -0.000000\n0.000000 -0.000000 9.354454\nTh Mn Se\n2 2 6\ndirect\n0.249616 0.499234 0.250000 Th\n0.750382 0.500766 0.750000 Th\n0.000000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.080508 0.161018 0.750000 Se\n0.919490 0.838982 0.250000 Se\n0.357368 0.714739 0.942294 Se\n0.642630 0.285261 0.057706 Se\n0.642630 0.285261 0.442294 Se\n0.357368 0.714739 0.557706 Se\n",
"nsites": 10,
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"elements": [
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],
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"density": 7.247469615988211,
"density_atomic": 0.041657701208223034,
"volume": 240.05165215468122,
"volume_molar": 14.456248389460475,
"formula_full": "Th2 Mn2 Se6",
"formula_reduced": "ThMnSe3",
"formula_anonymous": "ABC3",
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"spacegroup": 63
},
{
"id": "jvasp-18032",
"created_at": "2022-09-04T14:38:12.283349Z",
"updated_at": "2022-09-04T14:38:12.283376Z",
"structure_string": "Th1 Mn2 Ge2\n1.0\n3.802550 -0.000000 -1.330949\n-0.465852 3.773906 -1.330949\n0.016127 0.018240 6.143534\nTh Mn Ge\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Th\n0.250001 0.750001 0.500000 Mn\n0.750000 0.250000 0.500000 Mn\n0.623863 0.623863 0.247725 Ge\n0.376139 0.376138 0.752274 Ge\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Th",
"Mn",
"Ge"
],
"chemical_system": "Ge-Mn-Th",
"density": 9.157108427176706,
"density_atomic": 0.056594887194455636,
"volume": 88.34720321679215,
"volume_molar": 10.640785870476943,
"formula_full": "Th1 Mn2 Ge2",
"formula_reduced": "Th(MnGe)2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 2.781316396551724,
"spacegroup": 139
},
{
"id": "jvasp-106716",
"created_at": "2022-09-04T14:36:57.827064Z",
"updated_at": "2022-09-04T14:36:57.827088Z",
"structure_string": "Th2 Mn2 Al2\n1.0\n4.764465 -0.090588 -2.449334\n-1.805555 4.338058 -2.574643\n0.168318 0.090588 5.354534\nTh Mn Al\n2 2 2\ndirect\n0.145257 0.895258 0.250000 Th\n0.854741 0.104742 0.750000 Th\n0.499999 -0.000000 0.000000 Mn\n0.499999 0.500000 0.500000 Mn\n-0.000000 0.500000 0.500000 Al\n0.499999 0.500000 0.000000 Al\n",
"nsites": 6,
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"elements": [
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"Mn",
"Al"
],
"chemical_system": "Al-Mn-Th",
"density": 9.216303521751549,
"density_atomic": 0.053034425100442234,
"volume": 113.13406317946432,
"volume_molar": 11.35515422029112,
"formula_full": "Th2 Mn2 Al2",
"formula_reduced": "ThMnAl",
"formula_anonymous": "ABC",
"energy_above_hull": 2.7046018804597702,
"spacegroup": 74
},
{
"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,
"nelements": 4,
"elements": [
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"O"
],
"chemical_system": "Cu-Mn-O-Th",
"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",
"energy_above_hull": 2.9398183957758617,
"spacegroup": 204
},
{
"id": "jvasp-104681",
"created_at": "2022-09-04T14:36:43.207188Z",
"updated_at": "2022-09-04T14:36:43.207211Z",
"structure_string": "Th1 Mn3 Ni2\n1.0\n4.839590 0.000000 0.000000\n-2.419795 4.191207 0.000000\n-0.000000 -0.000000 4.195176\nTh Mn Ni\n1 3 2\ndirect\n0.000000 0.000000 0.000000 Th\n0.500000 0.500000 0.500000 Mn\n0.500000 -0.000000 0.500000 Mn\n-0.000000 0.500000 0.500000 Mn\n0.666667 0.333334 -0.000000 Ni\n0.333333 0.666667 -0.000000 Ni\n",
"nsites": 6,
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"density_atomic": 0.07051043328944422,
"volume": 85.09378995545374,
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"formula_full": "Th1 Mn3 Ni2",
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"formula_anonymous": "AB2C3",
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"spacegroup": 191
},
{
"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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"elements": [
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"C"
],
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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
},
{
"id": "jvasp-107029",
"created_at": "2022-09-04T14:36:56.934612Z",
"updated_at": "2022-09-04T14:36:56.934623Z",
"structure_string": "Th1 Mn2 Co3\n1.0\n5.087921 -0.000000 0.000000\n-2.543960 4.406269 0.000000\n-0.000000 -0.000000 3.865838\nTh Mn Co\n1 2 3\ndirect\n0.000000 0.000000 0.000000 Th\n0.666667 0.333333 -0.000000 Mn\n0.333333 0.666667 -0.000000 Mn\n0.500000 0.500000 0.500000 Co\n0.500000 0.000000 0.500000 Co\n0.000000 0.500000 0.500000 Co\n",
"nsites": 6,
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"formula_full": "Th1 Mn2 Co3",
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"spacegroup": 191
}
]
}