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{
"id": "jvasp-12688",
"created_at": "2022-09-04T14:37:27.086880Z",
"updated_at": "2022-09-04T14:37:27.086898Z",
"structure_string": "Cr2 Si4 O12\n1.0\n6.188951 0.034386 -1.664126\n-0.247509 6.184095 1.664126\n0.004567 -0.004365 5.328100\nCr Si O\n2 4 12\ndirect\n0.094627 0.094628 0.750000 Cr\n0.905373 0.905375 0.249999 Cr\n0.786874 0.388943 0.247335 Si\n0.213126 0.611059 0.752665 Si\n0.611058 0.213127 0.747335 Si\n0.388942 0.786875 0.252665 Si\n0.814317 0.040388 0.865954 O\n0.630779 0.350588 0.452629 O\n0.350586 0.630779 0.047371 O\n0.372917 0.094508 0.721737 O\n0.627084 0.905494 0.278262 O\n0.369222 0.649415 0.547371 O\n0.094507 0.372917 0.778262 O\n0.185683 0.959615 0.134045 O\n0.040386 0.814318 0.634045 O\n0.959614 0.185684 0.365954 O\n0.905493 0.627085 0.221737 O\n0.649414 0.369223 0.952629 O\n",
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"elements": [
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"density": 3.3227876477885037,
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{
"id": "jvasp-4438",
"created_at": "2022-09-04T14:38:09.030598Z",
"updated_at": "2022-09-04T14:38:09.030626Z",
"structure_string": "Cr2 Si2 Te6\n1.0\n6.167613 -0.023153 5.033341\n2.375568 5.691814 5.033333\n-0.034886 -0.023138 7.960701\nCr Si Te\n2 2 6\ndirect\n0.974692 0.974692 0.974693 Cr\n0.306287 0.306287 0.306287 Cr\n0.585022 0.585022 0.585022 Si\n0.695977 0.695977 0.695977 Si\n0.919185 0.559865 0.192860 Te\n0.192860 0.919185 0.559865 Te\n0.559864 0.192859 0.919186 Te\n0.721117 0.088137 0.361786 Te\n0.088137 0.361786 0.721118 Te\n0.361786 0.721117 0.088137 Te\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Cr",
"Si",
"Te"
],
"chemical_system": "Cr-Si-Te",
"density": 5.464034627489926,
"density_atomic": 0.03554384712594952,
"volume": 281.34264601592025,
"volume_molar": 16.942850160987252,
"formula_full": "Cr2 Si2 Te6",
"formula_reduced": "CrSiTe3",
"formula_anonymous": "ABC3",
"energy_above_hull": 2.24154186,
"spacegroup": 148
},
{
"id": "jvasp-9512",
"created_at": "2022-09-04T14:37:10.662387Z",
"updated_at": "2022-09-04T14:37:10.662420Z",
"structure_string": "Cr2 Si2 O10\n1.0\n5.036376 0.218231 0.191980\n-0.495311 5.003156 -0.083736\n-1.692296 -2.324915 6.737119\nCr Si O\n2 2 10\ndirect\n0.498762 0.949752 0.464119 Cr\n0.933945 0.501597 0.979035 Cr\n0.059383 0.891095 0.745834 Si\n0.969903 0.160082 0.284850 Si\n0.119732 0.200532 0.922035 O\n0.733736 0.824938 0.634157 O\n0.878176 0.855889 0.104391 O\n0.296547 0.205859 0.394037 O\n0.793631 0.158191 0.449632 O\n0.898381 0.418679 0.199905 O\n0.238166 0.872251 0.581708 O\n0.139826 0.649234 0.848413 O\n0.431702 0.695229 0.263936 O\n0.649771 0.382720 0.825723 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Cr",
"Si",
"O"
],
"chemical_system": "Cr-O-Si",
"density": 3.1019728182189157,
"density_atomic": 0.08168713285863728,
"volume": 171.38562108952382,
"volume_molar": 7.372202388865264,
"formula_full": "Cr2 Si2 O10",
"formula_reduced": "CrSiO5",
"formula_anonymous": "ABC5",
"energy_above_hull": 2.961759071428571,
"spacegroup": 1
},
{
"id": "jvasp-78938",
"created_at": "2022-09-04T14:37:10.216712Z",
"updated_at": "2022-09-04T14:37:10.216739Z",
"structure_string": "Cr2 Se2\n1.0\n3.757650 -0.000000 -0.000000\n-1.878825 3.254220 0.000000\n-0.000000 0.000000 6.111800\nCr Se\n2 2\ndirect\n0.000000 0.000000 0.000000 Cr\n0.000000 0.000000 0.500000 Cr\n0.333332 0.666667 0.250000 Se\n0.666667 0.333333 0.750000 Se\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Cr",
"Se"
],
"chemical_system": "Cr-Se",
"density": 5.8193229026828535,
"density_atomic": 0.053521419254175494,
"volume": 74.7364336697394,
"volume_molar": 11.251833086489352,
"formula_full": "Cr2 Se2",
"formula_reduced": "CrSe",
"formula_anonymous": "AB",
"energy_above_hull": 1.919980383333333,
"spacegroup": 194
},
{
"id": "jvasp-195",
"created_at": "2022-09-04T14:36:56.840941Z",
"updated_at": "2022-09-04T14:36:56.840956Z",
"structure_string": "Cr2 Se2\n1.0\n3.515662 0.000000 0.000000\n0.000000 3.515662 0.000000\n0.000000 0.000000 6.164658\nCr Se\n2 2\ndirect\n0.500000 0.500000 0.000000 Cr\n0.000000 0.000000 0.000000 Cr\n0.000000 0.500000 0.727527 Se\n0.500000 0.000000 0.272473 Se\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Cr",
"Se"
],
"chemical_system": "Cr-Se",
"density": 5.707969033924345,
"density_atomic": 0.0524972765497638,
"volume": 76.19442879495426,
"volume_molar": 11.471339383275295,
"formula_full": "Cr2 Se2",
"formula_reduced": "CrSe",
"formula_anonymous": "AB",
"energy_above_hull": 1.9060653833333332,
"spacegroup": 129
},
{
"id": "jvasp-198",
"created_at": "2022-09-04T14:36:32.877527Z",
"updated_at": "2022-09-04T14:36:32.877549Z",
"structure_string": "Cr2 Se2\n1.0\n1.878709 -3.254020 0.000000\n1.878709 3.254020 0.000000\n0.000000 0.000000 6.110854\nCr Se\n2 2\ndirect\n0.000000 0.000000 0.000000 Cr\n0.000000 0.000000 0.500000 Cr\n0.333333 0.666667 0.749999 Se\n0.666667 0.333333 0.250000 Se\n",
"nsites": 4,
"nelements": 2,
"elements": [
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"density": 5.820940885964259,
"density_atomic": 0.05353630015406686,
"volume": 74.71566000057518,
"volume_molar": 11.248705537494136,
"formula_full": "Cr2 Se2",
"formula_reduced": "CrSe",
"formula_anonymous": "AB",
"energy_above_hull": 1.9200003833333332,
"spacegroup": 194
},
{
"id": "jvasp-100017",
"created_at": "2022-09-04T14:36:33.006007Z",
"updated_at": "2022-09-04T14:36:33.006038Z",
"structure_string": "Cr2 Se1 S1\n1.0\n3.608175 0.000000 0.000000\n-1.804088 3.124770 -0.000000\n-0.000000 0.000000 5.939994\nCr Se S\n2 1 1\ndirect\n0.000000 0.000000 0.239522 Cr\n0.000000 0.000000 0.760477 Cr\n0.333333 0.666667 0.500000 Se\n0.666668 0.333333 0.000000 S\n",
"nsites": 4,
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"elements": [
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"Se",
"S"
],
"chemical_system": "Cr-S-Se",
"density": 5.331269582436772,
"density_atomic": 0.059726674640048695,
"volume": 66.97175130051303,
"volume_molar": 10.082832831885064,
"formula_full": "Cr2 Se1 S1",
"formula_reduced": "Cr2SeS",
"formula_anonymous": "ABC2",
"energy_above_hull": 3.117604541666667,
"spacegroup": 187
},
{
"id": "jvasp-15006",
"created_at": "2022-09-04T14:35:41.525659Z",
"updated_at": "2022-09-04T14:35:41.525684Z",
"structure_string": "Cr2 Sb4\n1.0\n5.246895 0.004454 -1.540834\n-2.939035 4.346493 -1.540834\n-0.002362 -0.004454 5.468462\nCr Sb\n2 4\ndirect\n0.250000 0.250000 0.000000 Cr\n0.749999 0.749999 0.000001 Cr\n0.659364 0.159363 0.818727 Sb\n0.159363 0.340637 0.500000 Sb\n0.840637 0.659362 0.500001 Sb\n0.340636 0.840636 0.181274 Sb\n",
"nsites": 6,
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"elements": [
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"Sb"
],
"chemical_system": "Cr-Sb",
"density": 7.869643622631056,
"density_atomic": 0.048111187488158756,
"volume": 124.71111841662055,
"volume_molar": 12.517131824031955,
"formula_full": "Cr2 Sb4",
"formula_reduced": "CrSb2",
"formula_anonymous": "AB2",
"energy_above_hull": 2.437949866666667,
"spacegroup": 140
},
{
"id": "jvasp-18230",
"created_at": "2022-09-04T14:38:07.578491Z",
"updated_at": "2022-09-04T14:38:07.578514Z",
"structure_string": "Cr2 Sb4\n1.0\n3.478650 0.000000 0.000000\n0.000000 5.952304 0.000000\n0.000000 0.000000 6.893285\nCr Sb\n2 4\ndirect\n0.000000 0.000000 0.000000 Cr\n0.500000 0.500000 0.500000 Cr\n0.000000 0.183805 0.362476 Sb\n0.000000 0.816194 0.637523 Sb\n0.500000 0.683805 0.137524 Sb\n0.500000 0.316195 0.862476 Sb\n",
"nsites": 6,
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"elements": [
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"density": 6.87603639180812,
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"volume": 142.73223726503102,
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"formula_full": "Cr2 Sb4",
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},
{
"id": "jvasp-119526",
"created_at": "2022-09-04T14:38:34.896748Z",
"updated_at": "2022-09-04T14:38:34.896760Z",
"structure_string": "Cr2 Sb2 P4 O16\n1.0\n10.853480 -0.000772 -1.322618\n0.000403 5.771929 -0.000059\n-0.131450 0.000072 4.826818\nCr Sb P O\n2 2 4 16\ndirect\n0.198694 0.750001 0.434705 Cr\n0.801305 0.249999 0.565294 Cr\n0.265614 0.250001 0.978924 Sb\n0.734385 0.749999 0.021076 Sb\n0.066277 0.249999 0.377510 P\n0.377019 0.750002 0.900814 P\n0.622981 0.249997 0.099185 P\n0.933723 0.750001 0.622489 P\n0.876062 0.964450 0.757641 O\n0.876063 0.535549 0.757641 O\n0.690106 0.457154 0.288252 O\n0.690106 0.042843 0.288252 O\n0.669552 0.249998 0.814937 O\n0.513777 0.750001 0.909567 O\n0.486223 0.249999 0.090433 O\n0.123937 0.464452 0.242358 O\n0.309893 0.542846 0.711747 O\n0.309893 0.957158 0.711747 O\n0.894668 0.750000 0.302200 O\n0.123937 0.035549 0.242359 O\n0.105332 0.250000 0.697802 O\n0.074726 0.750002 0.685642 O\n0.330448 0.750001 0.185064 O\n0.925273 0.249999 0.314358 O\n",
"nsites": 24,
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"elements": [
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],
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"density": 4.007871178327353,
"density_atomic": 0.07963500390809704,
"volume": 301.3750087549095,
"volume_molar": 7.562178017784572,
"formula_full": "Cr2 Sb2 P4 O16",
"formula_reduced": "CrSb(PO4)2",
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{
"id": "jvasp-43143",
"created_at": "2022-09-04T14:37:45.858698Z",
"updated_at": "2022-09-04T14:37:45.858724Z",
"structure_string": "Cr2 Sb2 P4 O16\n1.0\n0.000000 4.826683 -0.377025\n5.785006 0.000000 0.000000\n0.000000 0.806822 -10.925514\nCr Sb P O\n2 2 4 16\ndirect\n0.563279 0.250000 0.198681 Cr\n0.436720 0.750000 0.801318 Cr\n0.019941 0.750000 0.265966 Sb\n0.980058 0.250000 0.734033 Sb\n0.621326 0.750000 0.066875 P\n0.094952 0.250000 0.376654 P\n0.905047 0.750000 0.623345 P\n0.378673 0.250000 0.933124 P\n0.245090 0.035892 0.875691 O\n0.245090 0.464108 0.875691 O\n0.716399 0.543583 0.690491 O\n0.716399 0.956418 0.690491 O\n0.188035 0.750000 0.669877 O\n0.085177 0.250000 0.513184 O\n0.914822 0.750000 0.486815 O\n0.754909 0.535893 0.124308 O\n0.283600 0.456418 0.309509 O\n0.283600 0.043583 0.309509 O\n0.698329 0.250000 0.893485 O\n0.754909 0.964108 0.124308 O\n0.301670 0.750000 0.106515 O\n0.316198 0.250000 0.073874 O\n0.811964 0.250000 0.330122 O\n0.683801 0.750000 0.926126 O\n",
"nsites": 24,
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],
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"density": 3.9823458132150504,
"density_atomic": 0.07912782379675372,
"volume": 303.3067111973907,
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"formula_full": "Cr2 Sb2 P4 O16",
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{
"id": "jvasp-40730",
"created_at": "2022-09-04T14:37:59.725673Z",
"updated_at": "2022-09-04T14:37:59.725689Z",
"structure_string": "Cr2 Sb2 O8\n1.0\n6.300873 0.000000 -0.000000\n3.150436 5.206565 0.055968\n3.150436 1.788289 4.890141\nCr Sb O\n2 2 8\ndirect\n0.500000 0.000000 0.500000 Cr\n0.500000 0.499999 0.000000 Cr\n0.000001 0.500000 0.500000 Sb\n0.500000 0.500000 0.500000 Sb\n0.272770 0.266814 0.266814 O\n0.263544 0.258099 0.714812 O\n0.263545 0.714811 0.258099 O\n0.693603 0.266814 0.266814 O\n0.306398 0.733185 0.733186 O\n0.736457 0.741900 0.285188 O\n0.736456 0.285188 0.741901 O\n0.727231 0.733185 0.733186 O\n",
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"volume": 159.79486504131668,
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"formula_full": "Cr2 Sb2 O8",
"formula_reduced": "CrSbO4",
"formula_anonymous": "ABC4",
"energy_above_hull": 2.7000112500000006,
"spacegroup": 74
}
]
}