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{
"id": "jvasp-50638",
"created_at": "2022-09-04T14:36:50.326436Z",
"updated_at": "2022-09-04T14:36:50.326464Z",
"structure_string": "Li4 Si4 Bi4 O16\n1.0\n0.000000 5.719488 0.113397\n6.500173 0.000000 0.000000\n0.000000 -5.019710 -10.172592\nLi Si Bi O\n4 4 4 16\ndirect\n0.408363 0.363443 0.548616 Li\n0.591637 0.863442 0.951383 Li\n0.408363 0.136557 0.048616 Li\n0.591637 0.636557 0.451383 Li\n0.202230 0.694764 0.638930 Si\n0.202230 0.805235 0.138930 Si\n0.797770 0.194764 0.861069 Si\n0.797770 0.305235 0.361069 Si\n0.968839 0.335783 0.141046 Bi\n0.968839 0.164216 0.641046 Bi\n0.031161 0.835783 0.358954 Bi\n0.031161 0.664216 0.858954 Bi\n0.690383 0.163754 0.226248 O\n0.837897 0.531421 0.309461 O\n0.640219 0.315448 0.453044 O\n0.690382 0.336246 0.726248 O\n0.837897 0.968578 0.809461 O\n0.359781 0.815447 0.046956 O\n0.640219 0.184552 0.953044 O\n0.087971 0.199547 0.467259 O\n0.309617 0.663754 0.273752 O\n0.359781 0.684552 0.546956 O\n0.162103 0.468578 0.690538 O\n0.309617 0.836246 0.773752 O\n0.912029 0.800452 0.532741 O\n0.087971 0.300453 0.967259 O\n0.162103 0.031421 0.190538 O\n0.912029 0.699547 0.032741 O\n",
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],
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"formula_full": "Li4 Si4 Bi4 O16",
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{
"id": "jvasp-100542",
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"updated_at": "2022-09-04T14:36:35.323346Z",
"structure_string": "Sr1 Ce1 Al1 O4\n1.0\n3.605851 0.000781 -5.729004\n-0.299479 3.593393 -5.729004\n-0.000718 -0.000781 6.769317\nSr Ce Al O\n1 1 1 4\ndirect\n0.643904 0.643904 -0.000000 Sr\n0.356674 0.356674 1.000000 Ce\n0.003600 0.003600 -0.000000 Al\n0.995064 0.495065 0.500000 O\n0.495064 0.995064 0.500000 O\n0.839640 0.839639 -0.000000 O\n0.166050 0.166050 1.000000 O\n",
"nsites": 7,
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"elements": [
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"Ce",
"Al",
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],
"chemical_system": "Al-Ce-O-Sr",
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"density_atomic": 0.07983486063550382,
"volume": 87.6809947969896,
"volume_molar": 7.5432470377757,
"formula_full": "Sr1 Ce1 Al1 O4",
"formula_reduced": "SrCeAlO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 107
},
{
"id": "jvasp-106732",
"created_at": "2022-09-04T14:36:50.281365Z",
"updated_at": "2022-09-04T14:36:50.281390Z",
"structure_string": "Sr1 La1 Ga1 O4\n1.0\n3.730521 0.020784 -5.787105\n-0.305893 3.718017 -5.787105\n-0.019038 -0.020784 6.885275\nSr La Ga O\n1 1 1 4\ndirect\n0.642266 0.642266 -0.000001 Sr\n0.358267 0.358266 -0.000000 La\n0.006809 0.006809 -0.000000 Ga\n0.994482 0.494482 0.499999 O\n0.494482 0.994483 0.500001 O\n0.834398 0.834398 -0.000001 O\n0.169297 0.169297 -0.000000 O\n",
"nsites": 7,
"nelements": 4,
"elements": [
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],
"chemical_system": "Ga-La-O-Sr",
"density": 6.3201104784417685,
"density_atomic": 0.07395616127930597,
"volume": 94.65066708321304,
"volume_molar": 8.142852002900108,
"formula_full": "Sr1 La1 Ga1 O4",
"formula_reduced": "SrLaGaO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 107
},
{
"id": "jvasp-47895",
"created_at": "2022-09-04T14:36:50.255893Z",
"updated_at": "2022-09-04T14:36:50.255913Z",
"structure_string": "Li2 Co2 Si2 O8\n1.0\n0.000000 5.663416 -0.000000\n2.706334 -2.831707 3.908007\n5.412668 0.000000 0.000000\nLi Co Si O\n2 2 2 8\ndirect\n-0.000000 0.500000 -0.000001 Li\n-0.000000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Co\n0.500000 0.000000 -0.000000 Co\n0.389789 0.279576 0.360211 Si\n0.610212 0.720425 0.639788 Si\n0.257695 0.015389 0.239749 O\n0.742306 0.984611 0.255138 O\n0.260609 0.506445 0.246777 O\n0.745837 0.506445 0.246777 O\n0.257695 0.015389 0.744861 O\n0.742306 0.984611 0.760250 O\n0.739392 0.493556 0.753223 O\n0.254164 0.493556 0.753223 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
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"Si",
"O"
],
"chemical_system": "Co-Li-O-Si",
"density": 4.378986389111072,
"density_atomic": 0.11686456583929822,
"volume": 119.79679126392817,
"volume_molar": 5.153093854197955,
"formula_full": "Li2 Co2 Si2 O8",
"formula_reduced": "LiCoSiO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 74
},
{
"id": "jvasp-103683",
"created_at": "2022-09-04T14:36:42.636252Z",
"updated_at": "2022-09-04T14:36:42.636279Z",
"structure_string": "Sr1 Pr1 Sc1 O4\n1.0\n3.854074 0.013215 -5.746025\n-0.345984 3.838536 -5.746025\n-0.012036 -0.013215 6.918855\nSr Pr Sc O\n1 1 1 4\ndirect\n0.645891 0.645892 0.000001 Sr\n0.360964 0.360965 0.000000 Pr\n0.005661 0.005661 0.000000 Sc\n0.490451 0.990452 0.500000 O\n0.990450 0.490452 0.499999 O\n0.831239 0.831240 0.000001 O\n0.175344 0.175344 0.000000 O\n",
"nsites": 7,
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"elements": [
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],
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"density": 5.504609499320834,
"density_atomic": 0.06875842531216386,
"volume": 101.80570552946695,
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"formula_full": "Sr1 Pr1 Sc1 O4",
"formula_reduced": "SrPrScO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 1.6807150585714288,
"spacegroup": 107
},
{
"id": "jvasp-107284",
"created_at": "2022-09-04T14:36:51.436486Z",
"updated_at": "2022-09-04T14:36:51.436524Z",
"structure_string": "Sr1 Pr1 V1 O4\n1.0\n3.711047 0.003627 -5.754684\n-0.318772 3.697333 -5.754684\n-0.003324 -0.003627 6.847500\nSr Pr V O\n1 1 1 4\ndirect\n0.643519 0.643518 0.000002 Sr\n0.358728 0.358727 0.000001 Pr\n0.002538 0.002538 0.000000 V\n0.994090 0.494089 0.500002 O\n0.494090 0.994088 0.500002 O\n0.835503 0.835502 0.000002 O\n0.171539 0.171539 0.000000 O\n",
"nsites": 7,
"nelements": 4,
"elements": [
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"V",
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],
"chemical_system": "O-Pr-Sr-V",
"density": 6.07989478957776,
"density_atomic": 0.07462086961557882,
"volume": 93.80753716837668,
"volume_molar": 8.07031704538423,
"formula_full": "Sr1 Pr1 V1 O4",
"formula_reduced": "SrPrVO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 2.021192051428572,
"spacegroup": 107
},
{
"id": "jvasp-100026",
"created_at": "2022-09-04T14:36:35.434064Z",
"updated_at": "2022-09-04T14:36:35.434084Z",
"structure_string": "Ca1 La1 Ga1 O4\n1.0\n3.689781 0.033145 -5.703715\n-0.293961 3.678202 -5.703715\n-0.030327 -0.033145 6.793079\nCa La Ga O\n1 1 1 4\ndirect\n0.641818 0.641817 -0.000002 Ca\n0.356565 0.356565 -0.000001 La\n0.012203 0.012203 -0.000000 Ga\n0.997331 0.497330 0.499998 O\n0.497331 0.997331 0.499998 O\n0.825179 0.825178 -0.000003 O\n0.169568 0.169567 -0.000001 O\n",
"nsites": 7,
"nelements": 4,
"elements": [
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],
"chemical_system": "Ca-Ga-La-O",
"density": 5.713873354694699,
"density_atomic": 0.07702753835942497,
"volume": 90.87658971180781,
"volume_molar": 7.818165929046779,
"formula_full": "Ca1 La1 Ga1 O4",
"formula_reduced": "CaLaGaO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 107
},
{
"id": "jvasp-29333",
"created_at": "2022-09-04T14:36:36.008700Z",
"updated_at": "2022-09-04T14:36:36.008725Z",
"structure_string": "Tl4 Cu4 P4 O16\n1.0\n4.852992 -0.037372 -0.176983\n-0.183557 4.849663 -0.176983\n0.021164 0.021811 17.945638\nTl Cu P O\n4 4 4 16\ndirect\n0.187185 0.786233 0.063033 Tl\n0.213765 0.812813 0.436967 Tl\n0.812813 0.213766 0.936967 Tl\n0.786233 0.187186 0.563033 Tl\n0.166759 0.328849 0.249235 Cu\n0.671150 0.833241 0.250765 Cu\n0.833240 0.671151 0.750765 Cu\n0.328848 0.166759 0.749235 Cu\n0.306067 0.642022 0.644439 P\n0.357976 0.693931 0.855561 P\n0.693931 0.357978 0.355561 P\n0.642022 0.306068 0.144439 P\n0.753607 0.048666 0.342474 O\n0.951334 0.246392 0.157526 O\n0.616484 0.584560 0.659554 O\n0.415439 0.383514 0.840447 O\n0.383514 0.415440 0.340447 O\n0.584559 0.616485 0.159554 O\n0.782612 0.460740 0.434045 O\n0.862876 0.524486 0.295196 O\n0.217386 0.539260 0.565956 O\n0.460738 0.782613 0.934045 O\n0.137122 0.475514 0.704804 O\n0.524484 0.862876 0.795196 O\n0.048664 0.753607 0.842474 O\n0.475514 0.137123 0.204804 O\n0.539260 0.217387 0.065956 O\n0.246391 0.951334 0.657526 O\n",
"nsites": 28,
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"elements": [
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],
"chemical_system": "Cu-O-P-Tl",
"density": 5.708271084117095,
"density_atomic": 0.06630797599280598,
"volume": 422.2719752905417,
"volume_molar": 9.082075979296015,
"formula_full": "Tl4 Cu4 P4 O16",
"formula_reduced": "TlCuPO4",
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"spacegroup": 15
},
{
"id": "jvasp-100631",
"created_at": "2022-09-04T14:36:39.051869Z",
"updated_at": "2022-09-04T14:36:39.051881Z",
"structure_string": "Zn1 In1 Ga1 O4\n1.0\n3.290529 0.003233 8.283759\n1.587662 2.882173 8.283759\n0.005466 0.003233 8.913373\nZn In Ga O\n1 1 1 4\ndirect\n0.219054 0.219053 0.219054 Zn\n0.003131 0.003131 0.003131 In\n0.787006 0.787001 0.787004 Ga\n0.295275 0.295273 0.295274 O\n0.711239 0.711235 0.711238 O\n0.120831 0.120830 0.120831 O\n0.863473 0.863468 0.863471 O\n",
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"elements": [
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],
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"density": 6.18328082640887,
"density_atomic": 0.08302535600105897,
"volume": 84.31159271284204,
"volume_molar": 7.253375414521786,
"formula_full": "Zn1 In1 Ga1 O4",
"formula_reduced": "ZnInGaO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 160
},
{
"id": "jvasp-122024",
"created_at": "2022-09-04T14:38:54.916367Z",
"updated_at": "2022-09-04T14:38:54.916400Z",
"structure_string": "Li2 V2 Cr2 O8\n1.0\n5.793402 -0.016047 0.159002\n3.010841 4.110386 -2.761906\n-0.122076 -0.016063 5.794302\nLi V Cr O\n2 2 2 8\ndirect\n-0.000000 0.000000 0.500000 Li\n0.499999 0.500001 0.500000 Li\n0.130851 0.250000 0.119148 V\n0.869150 0.750000 0.880847 V\n0.499999 0.499999 -0.000001 Cr\n0.499999 0.000001 0.500001 Cr\n0.258870 0.492613 0.233753 O\n0.741140 -0.007387 0.251484 O\n0.258858 0.007389 0.748518 O\n0.741127 0.507387 0.766246 O\n0.264618 0.985986 0.249402 O\n0.736582 0.514015 0.249395 O\n0.735380 0.014014 0.750598 O\n0.263414 0.485987 0.750605 O\n",
"nsites": 14,
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],
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"density_atomic": 0.10139783154276713,
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"formula_full": "Li2 V2 Cr2 O8",
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{
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"created_at": "2022-09-04T14:38:46.495082Z",
"updated_at": "2022-09-04T14:38:46.495104Z",
"structure_string": "Dy2 Mg2 V2 S8\n1.0\n6.612071 0.003176 3.884256\n2.208719 6.118776 3.804902\n0.019974 -0.000898 7.536276\nDy Mg V S\n2 2 2 8\ndirect\n0.500000 0.500001 0.499999 Dy\n-0.000000 0.499998 0.500002 Dy\n0.877977 0.872027 0.872019 Mg\n0.122023 0.127972 0.127982 Mg\n0.499999 0.500001 -0.000000 V\n0.500001 1.000001 0.500000 V\n0.712394 0.755149 0.755146 S\n0.266917 0.233333 0.732815 S\n0.266929 0.732812 0.233352 S\n0.722686 0.244865 0.244838 S\n0.733068 0.267188 0.766649 S\n0.277313 0.755137 0.755161 S\n0.287606 0.244850 0.244856 S\n0.733085 0.766667 0.267186 S\n",
"nsites": 14,
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],
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"density": 3.993370264165687,
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"volume": 304.38854985890487,
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"formula_full": "Dy2 Mg2 V2 S8",
"formula_reduced": "DyMgVS4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 1.81588425,
"spacegroup": 74
},
{
"id": "jvasp-119223",
"created_at": "2022-09-04T14:38:52.147193Z",
"updated_at": "2022-09-04T14:38:52.147221Z",
"structure_string": "Ti2 Cr2 Ag2 S8\n1.0\n3.477460 0.000000 0.000000\n0.000000 5.951061 0.133003\n0.000000 0.071841 12.621051\nTi Cr Ag S\n2 2 2 8\ndirect\n0.500000 0.531282 0.251564 Ti\n0.500000 0.468717 0.748436 Ti\n-0.000000 0.016536 0.752442 Cr\n-0.000000 0.983463 0.247557 Cr\n0.500000 0.500000 -0.000000 Ag\n0.000000 -0.000000 0.500000 Ag\n0.500000 0.153491 0.865820 S\n0.500000 0.846509 0.134179 S\n-0.000000 0.657293 0.367350 S\n-0.000000 0.342706 0.632649 S\n-0.000000 0.668465 0.852914 S\n-0.000000 0.331535 0.147085 S\n0.500000 0.156175 0.349767 S\n0.500000 0.843824 0.650233 S\n",
"nsites": 14,
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"elements": [
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],
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"density_atomic": 0.05360819959764169,
"volume": 261.1540791348621,
"volume_molar": 11.233618747130848,
"formula_full": "Ti2 Cr2 Ag2 S8",
"formula_reduced": "TiCrAgS4",
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"spacegroup": 10
}
]
}