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"results": [
{
"id": "jvasp-29532",
"created_at": "2022-09-04T14:37:52.301030Z",
"updated_at": "2022-09-04T14:37:52.301049Z",
"structure_string": "Cd4 I8\n1.0\n4.284840 0.000000 -0.000000\n-2.142421 3.710781 0.000000\n-0.000000 0.000000 27.518151\nCd I\n4 8\ndirect\n0.333333 0.666667 0.062500 Cd\n0.000000 0.000000 0.812452 Cd\n0.666667 0.333333 0.312548 Cd\n0.333333 0.666667 0.562500 Cd\n0.333333 0.666667 0.375557 I\n0.000000 0.000000 0.499464 I\n0.333333 0.666667 0.749442 I\n0.666667 0.333333 0.625536 I\n0.666667 0.333333 0.875510 I\n0.000000 0.000000 -0.000530 I\n0.000000 0.000000 0.249490 I\n0.666667 0.333333 0.125530 I\n",
"nsites": 12,
"nelements": 2,
"elements": [
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"I"
],
"chemical_system": "Cd-I",
"density": 5.559450819246317,
"density_atomic": 0.027425974178278117,
"volume": 437.54143141811255,
"volume_molar": 21.957800736098,
"formula_full": "Cd4 I8",
"formula_reduced": "CdI2",
"formula_anonymous": "AB2",
"energy_above_hull": 3.0000000000030003e-05,
"spacegroup": 164
},
{
"id": "jvasp-29604",
"created_at": "2022-09-04T14:38:29.220115Z",
"updated_at": "2022-09-04T14:38:29.220141Z",
"structure_string": "Cd4 I8\n1.0\n4.285445 -0.000000 -0.000000\n-2.142723 3.711305 0.000000\n-0.000000 0.000000 27.508795\nCd I\n4 8\ndirect\n0.333333 0.666666 0.750033 Cd\n0.333333 0.666666 -0.000061 Cd\n0.666668 0.333333 0.250033 Cd\n0.666668 0.333333 0.499938 Cd\n0.333333 0.666666 0.187006 I\n0.000000 0.000000 0.813082 I\n0.000000 0.000000 0.063014 I\n0.666668 0.333333 0.936927 I\n0.666668 0.333333 0.687006 I\n0.000000 0.000000 0.313083 I\n0.333333 0.666666 0.436926 I\n0.000000 0.000000 0.563014 I\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Cd",
"I"
],
"chemical_system": "Cd-I",
"density": 5.559771419139654,
"density_atomic": 0.027427555766942557,
"volume": 437.5162009318806,
"volume_molar": 21.9565345566019,
"formula_full": "Cd4 I8",
"formula_reduced": "CdI2",
"formula_anonymous": "AB2",
"energy_above_hull": 2.6666666666674832e-05,
"spacegroup": 186
},
{
"id": "jvasp-29993",
"created_at": "2022-09-04T14:38:10.989248Z",
"updated_at": "2022-09-04T14:38:10.989283Z",
"structure_string": "Cd4 I8\n1.0\n4.285697 0.000000 -0.000000\n-2.142848 3.711523 0.000000\n-0.000000 0.000000 27.490042\nCd I\n4 8\ndirect\n0.000000 -0.000000 0.562491 Cd\n0.666667 0.333333 0.312448 Cd\n0.666667 0.333333 0.812473 Cd\n0.666667 0.333333 0.062532 Cd\n0.333333 0.666667 0.375556 I\n0.333333 0.666667 0.125613 I\n0.333333 0.666667 0.875556 I\n-0.000000 0.000000 -0.000530 I\n0.666667 0.333333 0.499446 I\n0.000000 -0.000000 0.749419 I\n0.333333 0.666667 0.625591 I\n0.000000 -0.000000 0.249405 I\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Cd",
"I"
],
"chemical_system": "Cd-I",
"density": 5.562910251125188,
"density_atomic": 0.027443040304495653,
"volume": 437.26933557118264,
"volume_molar": 21.944145740344474,
"formula_full": "Cd4 I8",
"formula_reduced": "CdI2",
"formula_anonymous": "AB2",
"energy_above_hull": 0.00016,
"spacegroup": 156
},
{
"id": "jvasp-112334",
"created_at": "2022-09-04T14:38:26.707892Z",
"updated_at": "2022-09-04T14:38:26.707932Z",
"structure_string": "Cd4 Mo6 O16\n1.0\n6.342020 0.000000 0.000000\n-3.171010 5.492351 0.000000\n-0.000000 -0.000000 10.084897\nCd Mo O\n4 6 16\ndirect\n0.666667 0.333333 0.967285 Cd\n0.333333 0.666667 0.467285 Cd\n0.666667 0.333333 0.355625 Cd\n0.333333 0.666667 0.855625 Cd\n0.676418 0.838209 0.143249 Mo\n0.323582 0.161791 0.643249 Mo\n0.161791 0.838209 0.143249 Mo\n0.838209 0.161791 0.643249 Mo\n0.838209 0.676418 0.643249 Mo\n0.161791 0.323582 0.143249 Mo\n0.836696 0.673391 0.227969 O\n0.000000 0.000000 0.535823 O\n0.000000 0.000000 0.035823 O\n0.326608 0.163304 0.227969 O\n0.836696 0.163304 0.227969 O\n0.673391 0.836696 0.727969 O\n0.163304 0.836696 0.727969 O\n0.475178 0.950355 0.030394 O\n0.049645 0.524822 0.030394 O\n0.475178 0.524822 0.030394 O\n0.950355 0.475178 0.530394 O\n0.666667 0.333333 0.745034 O\n0.524822 0.475178 0.530394 O\n0.524822 0.049645 0.530394 O\n0.163304 0.326608 0.727969 O\n0.333333 0.666667 0.245034 O\n",
"nsites": 26,
"nelements": 3,
"elements": [
"Cd",
"Mo",
"O"
],
"chemical_system": "Cd-Mo-O",
"density": 6.0566696742391635,
"density_atomic": 0.07401436027443481,
"volume": 351.28318212297813,
"volume_molar": 8.136449112943422,
"formula_full": "Cd4 Mo6 O16",
"formula_reduced": "Cd2Mo3O8",
"formula_anonymous": "A2B3C8",
"energy_above_hull": 3.035504246153846,
"spacegroup": 186
},
{
"id": "jvasp-9118",
"created_at": "2022-09-04T14:38:08.777998Z",
"updated_at": "2022-09-04T14:38:08.778020Z",
"structure_string": "Cd4 O8\n1.0\n5.367882 -0.000000 0.000000\n-0.000000 5.367882 -0.000000\n0.000000 -0.000000 5.367882\nCd O\n4 8\ndirect\n0.500000 0.000000 0.000000 Cd\n0.000000 0.000000 0.500000 Cd\n0.000000 0.500000 0.000000 Cd\n0.500000 0.500000 0.500000 Cd\n0.081002 0.418998 0.581001 O\n0.418998 0.581001 0.081002 O\n0.581001 0.081002 0.418998 O\n0.918998 0.918998 0.918998 O\n0.081002 0.081002 0.081002 O\n0.418998 0.918998 0.581001 O\n0.581001 0.418998 0.918998 O\n0.918998 0.581001 0.418998 O\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Cd",
"O"
],
"chemical_system": "Cd-O",
"density": 6.201501802601332,
"density_atomic": 0.07758403541497541,
"volume": 154.67099559613445,
"volume_molar": 7.762087558077182,
"formula_full": "Cd4 O8",
"formula_reduced": "CdO2",
"formula_anonymous": "AB2",
"energy_above_hull": 0.9252384166666672,
"spacegroup": 205
},
{
"id": "jvasp-21103",
"created_at": "2022-09-04T14:38:31.956130Z",
"updated_at": "2022-09-04T14:38:31.956161Z",
"structure_string": "Cd4 Os4 O14\n1.0\n6.297765 0.000000 3.636016\n2.099255 5.937589 3.636016\n-0.000000 -0.000000 7.272032\nCd Os O\n4 4 14\ndirect\n0.500000 0.000000 0.500000 Cd\n-0.000000 0.500000 0.500000 Cd\n0.499999 0.500000 0.000001 Cd\n0.499999 0.500000 0.500001 Cd\n-0.000000 0.500000 0.000000 Os\n0.000000 0.000000 0.500000 Os\n0.000000 0.000000 0.000000 Os\n0.500000 -0.000000 0.000000 Os\n0.068311 0.681688 0.068313 O\n0.681688 0.068312 0.681689 O\n0.681688 0.068312 0.068313 O\n0.624999 0.625000 0.625001 O\n0.931687 0.318312 0.318313 O\n0.318311 0.931688 0.318313 O\n0.318311 0.318312 0.931688 O\n0.931687 0.931688 0.318313 O\n0.931687 0.318312 0.931689 O\n0.068311 0.681688 0.681689 O\n0.318311 0.931688 0.931689 O\n0.374999 0.375000 0.375001 O\n0.681687 0.681688 0.068313 O\n0.068312 0.068312 0.681688 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Cd",
"Os",
"O"
],
"chemical_system": "Cd-O-Os",
"density": 8.760201945397954,
"density_atomic": 0.08090405996308225,
"volume": 271.9270208446762,
"volume_molar": 7.44355816351861,
"formula_full": "Cd4 Os4 O14",
"formula_reduced": "Cd2Os2O7",
"formula_anonymous": "A2B2C7",
"energy_above_hull": 2.642984,
"spacegroup": 227
},
{
"id": "jvasp-13005",
"created_at": "2022-09-04T14:36:59.525323Z",
"updated_at": "2022-09-04T14:36:59.525352Z",
"structure_string": "Cd4 P6 Br2\n1.0\n6.106035 0.001422 -0.737294\n-0.813020 6.051667 -0.737294\n-0.010057 -0.011502 7.604485\nCd P Br\n4 6 2\ndirect\n0.643987 0.350825 0.413091 Cd\n0.350825 0.643987 0.913090 Cd\n0.145516 0.852368 0.500297 Cd\n0.852368 0.145516 0.000297 Cd\n0.944879 0.551443 0.956663 P\n0.551443 0.944879 0.456663 P\n0.680515 0.585434 0.739054 P\n0.585434 0.680515 0.239055 P\n0.815799 0.910913 0.674292 P\n0.910914 0.815799 0.174292 P\n0.123240 0.373083 0.456604 Br\n0.373082 0.123241 0.956603 Br\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Cd",
"P",
"Br"
],
"chemical_system": "Br-Cd-P",
"density": 4.701316136569576,
"density_atomic": 0.04271924673686628,
"volume": 280.9038294592428,
"volume_molar": 14.097020008554955,
"formula_full": "Cd4 P6 Br2",
"formula_reduced": "Cd2P3Br",
"formula_anonymous": "AB2C3",
"energy_above_hull": 0.8766250175000001,
"spacegroup": 15
},
{
"id": "jvasp-85715",
"created_at": "2022-09-04T14:38:08.597317Z",
"updated_at": "2022-09-04T14:38:08.597335Z",
"structure_string": "Cd4 P6 Cl2\n1.0\n3.958292 4.547958 -0.768893\n-3.958292 4.547958 0.768893\n-0.011748 0.000000 7.622518\nCd P Cl\n4 6 2\ndirect\n0.897844 0.404907 0.795600 Cd\n0.404907 0.897844 0.704400 Cd\n0.102156 0.595094 0.204400 Cd\n0.595094 0.102156 0.295600 Cd\n0.335292 0.570187 0.530929 P\n0.570187 0.335292 0.969071 P\n0.664708 0.429813 0.469071 P\n0.429813 0.664708 0.030929 P\n0.303324 0.303324 0.750000 P\n0.696676 0.696676 0.250000 P\n0.866340 0.866340 0.750000 Cl\n0.133661 0.133661 0.250000 Cl\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Cd",
"P",
"Cl"
],
"chemical_system": "Cd-Cl-P",
"density": 4.275358446006411,
"density_atomic": 0.04373796337745695,
"volume": 274.36119730679866,
"volume_molar": 13.768681243863952,
"formula_full": "Cd4 P6 Cl2",
"formula_reduced": "Cd2P3Cl",
"formula_anonymous": "AB2C3",
"energy_above_hull": 1.0983874027777778,
"spacegroup": 15
},
{
"id": "jvasp-13004",
"created_at": "2022-09-04T14:37:02.086348Z",
"updated_at": "2022-09-04T14:37:02.086371Z",
"structure_string": "Cd4 P6 I2\n1.0\n6.251130 0.018549 -0.708276\n-0.844975 6.193786 -0.708276\n0.000739 0.000850 7.595452\nCd P I\n4 6 2\ndirect\n0.143310 0.856253 0.494359 Cd\n0.638179 0.350987 0.421000 Cd\n0.350988 0.638179 0.920999 Cd\n0.856253 0.143310 0.994359 Cd\n0.942830 0.551478 0.957658 P\n0.681565 0.588817 0.743520 P\n0.588817 0.681564 0.243520 P\n0.551478 0.942830 0.457658 P\n0.905508 0.812726 0.171815 P\n0.812726 0.905508 0.671815 P\n0.367131 0.127222 0.957644 I\n0.127222 0.367131 0.457644 I\n",
"nsites": 12,
"nelements": 3,
"elements": [
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"P",
"I"
],
"chemical_system": "Cd-I-P",
"density": 5.019263544492572,
"density_atomic": 0.040787402404320015,
"volume": 294.2084882250068,
"volume_molar": 14.764707740648282,
"formula_full": "Cd4 P6 I2",
"formula_reduced": "Cd2P3I",
"formula_anonymous": "AB2C3",
"energy_above_hull": 1.1039696250000002,
"spacegroup": 15
},
{
"id": "jvasp-9151",
"created_at": "2022-09-04T14:38:18.178222Z",
"updated_at": "2022-09-04T14:38:18.178242Z",
"structure_string": "Cd4 P8\n1.0\n5.231048 0.000000 0.000000\n0.000000 5.464426 0.000000\n0.000000 0.000000 10.014865\nCd P\n4 8\ndirect\n0.247721 0.397378 0.346355 Cd\n0.747721 0.602622 0.653645 Cd\n0.247721 0.102622 0.846355 Cd\n0.747721 0.897379 0.153645 Cd\n0.597780 0.228389 0.506680 P\n0.097780 0.771612 0.493320 P\n0.597780 0.271611 0.006680 P\n0.097780 0.728389 0.993320 P\n0.401800 0.559563 0.120078 P\n0.901800 0.440438 0.879922 P\n0.401800 0.940438 0.620078 P\n0.901800 0.059563 0.379922 P\n",
"nsites": 12,
"nelements": 2,
"elements": [
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],
"chemical_system": "Cd-P",
"density": 4.045515962615659,
"density_atomic": 0.04191822577389612,
"volume": 286.2716581738725,
"volume_molar": 14.366401842680538,
"formula_full": "Cd4 P8",
"formula_reduced": "CdP2",
"formula_anonymous": "AB2",
"energy_above_hull": 1.4404175,
"spacegroup": 33
},
{
"id": "jvasp-97429",
"created_at": "2022-09-04T14:35:48.395837Z",
"updated_at": "2022-09-04T14:35:48.395868Z",
"structure_string": "Cd4 P8 O24\n1.0\n7.478228 0.000000 0.000000\n0.000000 7.396209 0.000000\n0.000000 0.000000 8.512433\nCd P O\n4 8 24\ndirect\n0.856915 0.977724 0.796364 Cd\n0.356915 0.022276 0.703635 Cd\n0.643085 0.477724 0.203635 Cd\n0.143085 0.522276 0.296365 Cd\n0.163587 0.654409 0.906606 P\n0.663588 0.345591 0.593394 P\n0.440230 0.881350 0.336988 P\n0.336413 0.154409 0.093394 P\n0.059770 0.381350 0.663012 P\n0.559770 0.618650 0.836988 P\n0.940230 0.118650 0.163012 P\n0.836413 0.845591 0.406606 P\n0.396920 0.168387 0.927842 O\n0.364270 0.578553 0.903032 O\n0.922494 0.316903 0.203004 O\n0.077506 0.183097 0.703004 O\n0.864271 0.421447 0.596968 O\n0.853027 0.676654 0.308606 O\n0.603080 0.331613 0.427842 O\n0.442340 0.988871 0.173102 O\n0.646974 0.176654 0.691393 O\n0.577506 0.816904 0.796996 O\n0.810025 0.037981 0.048997 O\n0.557660 0.511129 0.673101 O\n0.689975 0.537981 0.951003 O\n0.057660 0.488871 0.826898 O\n0.942340 0.011129 0.326898 O\n0.135730 0.078553 0.096968 O\n0.103080 0.668387 0.072158 O\n0.146974 0.823346 0.808606 O\n0.189975 0.462019 0.548997 O\n0.353027 0.323346 0.191393 O\n0.310025 0.962019 0.451003 O\n0.896920 0.831613 0.572158 O\n0.422494 0.683097 0.296996 O\n0.635730 0.921447 0.403032 O\n",
"nsites": 36,
"nelements": 3,
"elements": [
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"P",
"O"
],
"chemical_system": "Cd-O-P",
"density": 3.814009663783454,
"density_atomic": 0.07646116612589417,
"volume": 470.8272424295177,
"volume_molar": 7.876077576536666,
"formula_full": "Cd4 P8 O24",
"formula_reduced": "Cd(PO3)2",
"formula_anonymous": "AB2C6",
"energy_above_hull": 2.207316861111111,
"spacegroup": 19
},
{
"id": "jvasp-40485",
"created_at": "2022-09-04T14:38:06.636851Z",
"updated_at": "2022-09-04T14:38:06.636869Z",
"structure_string": "Cd4 Pb2 O8\n1.0\n3.348833 -0.000169 -0.000169\n0.000295 5.756134 -0.000577\n0.000498 0.001087 10.082265\nCd Pb O\n4 2 8\ndirect\n0.500001 0.936923 0.323381 Cd\n0.500005 0.563077 0.823382 Cd\n0.499996 0.436921 0.176617 Cd\n0.500000 0.063078 0.676619 Cd\n-0.000001 0.000000 0.000001 Pb\n0.000001 0.499996 0.500001 Pb\n0.000000 0.861672 0.797707 O\n0.500000 0.750423 0.036245 O\n0.500001 0.749576 0.536245 O\n-0.000003 0.638327 0.297708 O\n0.000006 0.361674 0.702291 O\n0.500001 0.250426 0.463756 O\n0.500000 0.249576 0.963756 O\n0.000001 0.138327 0.202293 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Cd",
"Pb",
"O"
],
"chemical_system": "Cd-O-Pb",
"density": 8.476087467510986,
"density_atomic": 0.07203532741194905,
"volume": 194.34908541385641,
"volume_molar": 8.359982492425043,
"formula_full": "Cd4 Pb2 O8",
"formula_reduced": "Cd2PbO4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 0.8323320457142851,
"spacegroup": 55
}
]
}