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{
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{
"id": "jvasp-112437",
"created_at": "2022-09-04T14:38:41.244906Z",
"updated_at": "2022-09-04T14:38:41.244923Z",
"structure_string": "Li4 Mn4 Sn2 O12\n1.0\n5.243717 0.019892 0.000008\n-2.309402 4.707838 -0.000010\n-0.000024 0.000020 10.125854\nLi Mn Sn O\n4 4 2 12\ndirect\n0.102411 0.602410 0.750000 Li\n0.397592 0.897590 0.250000 Li\n0.602410 0.102408 0.750000 Li\n0.897590 0.397590 0.250001 Li\n0.337506 0.662498 -0.000001 Mn\n0.837503 0.162494 0.500000 Mn\n0.162497 0.837505 0.499999 Mn\n0.662495 0.337504 0.000002 Mn\n-0.000002 -0.000002 0.000001 Sn\n0.500003 0.500000 0.500000 Sn\n0.560050 0.196015 0.386328 O\n0.303986 0.939950 0.886328 O\n0.439952 0.803984 0.613672 O\n0.196016 0.560049 0.386327 O\n0.939953 0.303985 0.886327 O\n0.158834 0.158833 0.592397 O\n0.841167 0.841166 0.407603 O\n0.658835 0.658835 0.907603 O\n0.341168 0.341167 0.092398 O\n0.803985 0.439949 0.613673 O\n0.060050 0.696016 0.113673 O\n0.696017 0.060051 0.113672 O\n",
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],
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"volume_molar": 6.855325092272071,
"formula_full": "Li4 Mn4 Sn2 O12",
"formula_reduced": "Li2Mn2SnO6",
"formula_anonymous": "AB2C2D6",
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{
"id": "jvasp-46722",
"created_at": "2022-09-04T14:38:31.122041Z",
"updated_at": "2022-09-04T14:38:31.122058Z",
"structure_string": "Li2 V4 P4 O16\n1.0\n0.000000 4.749440 0.013420\n10.156274 0.000000 0.000000\n0.000000 -0.110817 -5.843633\nLi V P O\n2 4 4 16\ndirect\n0.750008 0.748309 0.250016 Li\n0.249992 0.248309 0.749984 Li\n0.275660 0.975635 0.002708 V\n0.224335 0.520994 0.497290 V\n0.724340 0.475635 0.997292 V\n0.775664 0.020994 0.502709 V\n0.837737 0.156737 0.003931 P\n0.662273 0.339892 0.496078 P\n0.337727 0.839892 0.503922 P\n0.162263 0.656736 -0.003931 P\n0.526146 0.420036 0.292071 O\n0.518093 0.144542 0.989743 O\n0.559734 0.197225 0.502086 O\n0.940261 0.299404 0.997947 O\n0.981915 0.352082 0.510274 O\n0.512334 0.411683 0.705080 O\n0.012323 0.584957 0.205083 O\n0.018084 0.852081 0.489725 O\n0.481907 0.644542 0.010257 O\n0.440265 0.697225 0.497913 O\n0.059738 0.799403 0.002052 O\n0.973874 0.076583 0.207927 O\n0.487665 0.911682 0.294920 O\n0.473854 0.920036 0.707929 O\n0.026125 0.576583 0.792073 O\n0.987676 0.084957 0.794917 O\n",
"nsites": 26,
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"elements": [
"Li",
"V",
"P",
"O"
],
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"density": 3.520260823809056,
"density_atomic": 0.09224373347643336,
"volume": 281.8619652536347,
"volume_molar": 6.528509344798527,
"formula_full": "Li2 V4 P4 O16",
"formula_reduced": "LiV2(PO4)2",
"formula_anonymous": "AB2C2D8",
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"spacegroup": 14
},
{
"id": "jvasp-112600",
"created_at": "2022-09-04T14:38:41.247188Z",
"updated_at": "2022-09-04T14:38:41.247215Z",
"structure_string": "Ca4 Y4 B4 O16\n1.0\n3.574511 -0.000000 0.000000\n0.000000 9.641301 0.000000\n-0.000000 -0.000000 10.471758\nCa Y B O\n4 4 4 16\ndirect\n0.250000 0.669042 0.083501 Ca\n0.750000 0.330958 0.916499 Ca\n0.750000 0.169042 0.416499 Ca\n0.250000 0.830958 0.583501 Ca\n0.250000 0.087455 0.112453 Y\n0.750000 0.912545 0.887547 Y\n0.750000 0.587455 0.387547 Y\n0.250000 0.412545 0.612454 Y\n0.250000 0.131154 0.699908 B\n0.750000 0.868846 0.300092 B\n0.750000 0.631154 0.800092 B\n0.250000 0.368846 0.199908 B\n0.750000 0.385245 0.492590 O\n0.250000 0.614755 0.507410 O\n0.250000 0.147543 0.567203 O\n0.750000 0.852457 0.432797 O\n0.750000 0.647543 0.932797 O\n0.250000 0.352457 0.067203 O\n0.250000 0.250043 0.775840 O\n0.750000 0.498985 0.748050 O\n0.750000 0.750043 0.724160 O\n0.250000 0.249957 0.275840 O\n0.250000 0.998985 0.751950 O\n0.750000 0.001015 0.248050 O\n0.750000 0.114755 0.992590 O\n0.250000 0.501015 0.251950 O\n0.750000 0.749957 0.224160 O\n0.250000 0.885245 0.007410 O\n",
"nsites": 28,
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"elements": [
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"Y",
"B",
"O"
],
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"density": 3.750812049127399,
"density_atomic": 0.07758649887357746,
"volume": 360.8875307754809,
"volume_molar": 7.761841103067065,
"formula_full": "Ca4 Y4 B4 O16",
"formula_reduced": "CaYBO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 2.2208217790476192,
"spacegroup": 62
},
{
"id": "jvasp-112509",
"created_at": "2022-09-04T14:38:41.927566Z",
"updated_at": "2022-09-04T14:38:41.927596Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n2.844587 -0.000000 0.000000\n0.000000 4.973810 -0.013460\n-0.000000 -0.194582 14.004377\nLi Mn Co O\n7 2 3 12\ndirect\n0.500001 0.498359 0.005376 Li\n-0.000000 0.341387 0.836499 Li\n0.500001 0.159006 0.668648 Li\n-0.000000 0.996596 0.494991 Li\n-0.000000 0.665391 0.171440 Li\n0.500001 0.846383 0.323162 Li\n0.500001 0.165598 0.170991 Li\n-0.000000 0.011332 0.004247 Mn\n0.500001 0.495278 0.499986 Mn\n-0.000000 0.663283 0.666721 Co\n-0.000000 0.330793 0.330182 Co\n0.500001 0.834768 0.832032 Co\n-0.000000 0.315106 0.073141 O\n0.500001 0.849952 0.072019 O\n-0.000000 0.697174 0.908652 O\n0.500001 0.528455 0.744928 O\n-0.000000 0.348546 0.580635 O\n-0.000000 0.020222 0.256636 O\n0.500001 0.191302 0.417147 O\n0.500001 0.141692 0.917238 O\n0.000000 -0.030295 0.751724 O\n0.500001 0.803925 0.587067 O\n-0.000000 0.642418 0.425314 O\n0.500001 0.483335 0.261225 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
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"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.4189014900398345,
"density_atomic": 0.1211310177258866,
"volume": 198.1325712486854,
"volume_molar": 4.971592638334634,
"formula_full": "Li7 Mn2 Co3 O12",
"formula_reduced": "Li7Mn2(CoO4)3",
"formula_anonymous": "A2B3C7D12",
"energy_above_hull": 2.691004549281609,
"spacegroup": 6
},
{
"id": "jvasp-26092",
"created_at": "2022-09-04T14:38:32.218021Z",
"updated_at": "2022-09-04T14:38:32.218056Z",
"structure_string": "Ti12 Al8 Ni4 N4\n1.0\n6.974068 -0.000000 4.026480\n2.324689 6.575215 4.026480\n0.000000 0.000000 8.052959\nTi Al Ni N\n12 8 4 4\ndirect\n0.809096 0.440904 0.440905 Ti\n0.559096 0.559095 0.190905 Ti\n0.190905 0.190905 0.559095 Ti\n0.559096 0.190905 0.190905 Ti\n0.559096 0.190905 0.559095 Ti\n0.190905 0.559095 0.190905 Ti\n0.440905 0.809095 0.440905 Ti\n0.440905 0.440904 0.809095 Ti\n0.809096 0.809095 0.440905 Ti\n0.809096 0.440904 0.809095 Ti\n0.190905 0.559095 0.559096 Ti\n0.440905 0.809095 0.809096 Ti\n0.791946 0.791945 0.791946 Al\n0.208054 0.208054 0.875839 Al\n0.208054 0.875838 0.208054 Al\n0.875839 0.208054 0.208054 Al\n0.791946 0.791945 0.124161 Al\n0.124162 0.791945 0.791946 Al\n0.208054 0.208054 0.208054 Al\n0.791946 0.124161 0.791946 Al\n0.500000 0.000000 -0.000000 Ni\n0.000000 0.000000 0.000000 Ni\n0.000000 0.000000 0.500000 Ni\n0.000000 0.500000 0.000000 Ni\n0.500000 0.500000 0.500000 N\n0.500000 0.500000 0.000000 N\n0.000000 0.500000 0.500000 N\n0.500000 0.000000 0.500000 N\n",
"nsites": 28,
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"elements": [
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"Al",
"Ni",
"N"
],
"chemical_system": "Al-N-Ni-Ti",
"density": 4.861227543657542,
"density_atomic": 0.0758239504524616,
"volume": 369.2764599169073,
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"formula_full": "Ti12 Al8 Ni4 N4",
"formula_reduced": "Ti3Al2NiN",
"formula_anonymous": "ABC2D3",
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"spacegroup": 227
},
{
"id": "jvasp-116508",
"created_at": "2022-09-04T14:38:41.930724Z",
"updated_at": "2022-09-04T14:38:41.930752Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n8.728320 -0.041345 3.856318\n8.277984 2.767717 3.856318\n0.191094 0.030635 9.485237\nLi Mn Co O\n8 2 4 14\ndirect\n0.342571 0.342573 0.076773 Li\n0.083425 0.083427 0.202242 Li\n0.786438 0.786443 0.353066 Li\n0.498133 0.498138 0.500170 Li\n0.215787 0.215790 0.649301 Li\n0.924708 0.924717 0.783910 Li\n0.650485 0.650492 0.933434 Li\n0.713852 0.713857 0.134852 Li\n0.999405 0.999411 0.000546 Mn\n0.145942 0.145944 0.422298 Mn\n0.569957 0.569963 0.715542 Co\n0.284698 0.284702 0.861712 Co\n0.429148 0.429151 0.285159 Co\n0.857830 0.857838 0.570891 Co\n0.818752 0.818760 0.951881 O\n0.469399 0.469405 0.897222 O\n0.184069 0.184070 0.023954 O\n0.900266 0.900272 0.178868 O\n0.608810 0.608814 0.337244 O\n0.330694 0.330698 0.465754 O\n0.041413 0.041416 0.613425 O\n0.758727 0.758734 0.749567 O\n0.243077 0.243080 0.269865 O\n0.956996 0.957003 0.387627 O\n0.670198 0.670204 0.539134 O\n0.386330 0.386335 0.673571 O\n0.098708 0.098712 0.819384 O\n0.530111 0.530114 0.102618 O\n",
"nsites": 28,
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],
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"density_atomic": 0.12160013692974367,
"volume": 230.2628986032921,
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"formula_full": "Li8 Mn2 Co4 O14",
"formula_reduced": "Li4MnCo2O7",
"formula_anonymous": "AB2C4D7",
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"spacegroup": 8
},
{
"id": "jvasp-57532",
"created_at": "2022-09-04T14:38:32.211530Z",
"updated_at": "2022-09-04T14:38:32.211551Z",
"structure_string": "Na4 Sr1 Si3 O9\n1.0\n6.186034 0.034304 -2.161506\n-3.065092 5.498856 -2.297861\n-0.028873 -0.063238 6.655884\nNa Sr Si O\n4 1 3 9\ndirect\n0.498635 0.498635 -0.002731 Na\n0.531288 0.031288 0.062576 Na\n0.458769 0.457536 0.479190 Na\n0.020421 0.021654 0.479190 Na\n0.984060 0.484060 0.968119 Sr\n0.492936 0.963503 0.531533 Si\n0.959265 0.959264 0.918529 Si\n0.038597 0.568032 0.531534 Si\n0.763287 0.001077 0.720164 O\n0.218431 0.208772 0.061738 O\n0.515908 0.229878 0.642897 O\n0.956877 0.719087 0.720164 O\n0.126990 0.413019 0.642897 O\n0.821582 0.435615 0.249224 O\n0.290002 0.790001 0.580003 O\n0.427643 0.813610 0.249225 O\n0.843307 0.852966 0.061737 O\n",
"nsites": 17,
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"elements": [
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],
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"density": 3.003871914581009,
"density_atomic": 0.07540530072748537,
"volume": 225.44834164163035,
"volume_molar": 7.986362632202749,
"formula_full": "Na4 Sr1 Si3 O9",
"formula_reduced": "Na4Sr(SiO3)3",
"formula_anonymous": "AB3C4D9",
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"spacegroup": 5
},
{
"id": "jvasp-112030",
"created_at": "2022-09-04T14:38:41.935612Z",
"updated_at": "2022-09-04T14:38:41.935639Z",
"structure_string": "Zn1 H8 C6 O4\n1.0\n4.057300 0.235281 0.158963\n1.441686 4.134755 0.902341\n0.308391 0.207759 10.236466\nZn H C O\n1 8 6 4\ndirect\n0.812364 0.031039 0.223845 Zn\n0.468331 0.620007 0.528730 H\n-0.001392 0.745477 0.518969 H\n0.516257 0.035910 0.641526 H\n0.504948 0.433326 0.780247 H\n0.528036 0.845794 0.885763 H\n0.066898 0.014725 0.908935 H\n0.047459 0.176837 0.643423 H\n0.036583 0.577356 0.785660 H\n0.394958 0.118149 0.032300 C\n0.305316 0.074601 0.899222 C\n0.277922 0.357810 0.778502 C\n0.299086 0.412345 0.393417 C\n0.251205 0.533169 0.522929 C\n0.272874 0.254866 0.646363 C\n0.603367 0.269490 0.035332 O\n0.059996 0.536534 0.301663 O\n0.595955 0.172070 0.386113 O\n0.307531 0.966804 0.143239 O\n",
"nsites": 19,
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"elements": [
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],
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"density_atomic": 0.11349795296388511,
"volume": 167.40390028043743,
"volume_molar": 5.3059465855884085,
"formula_full": "Zn1 H8 C6 O4",
"formula_reduced": "ZnH8(C3O2)2",
"formula_anonymous": "AB4C6D8",
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"spacegroup": 1
},
{
"id": "jvasp-119365",
"created_at": "2022-09-04T14:38:31.487438Z",
"updated_at": "2022-09-04T14:38:31.487470Z",
"structure_string": "Li2 Mn3 Fe1 O8\n1.0\n4.957417 -0.003439 2.829592\n1.641393 4.677801 2.829592\n-0.004855 -0.003439 5.708112\nLi Mn Fe O\n2 3 1 8\ndirect\n0.123708 0.123707 0.123707 Li\n0.876294 0.876292 0.876291 Li\n0.500001 -0.000000 0.499999 Mn\n0.500000 0.500000 -0.000000 Mn\n0.000000 0.500000 0.500000 Mn\n0.500001 0.500000 0.499999 Fe\n0.261444 0.261443 0.261443 O\n0.712252 0.261584 0.261584 O\n0.261585 0.261584 0.712251 O\n0.261585 0.712251 0.261584 O\n0.738417 0.287748 0.738415 O\n0.738416 0.738415 0.287748 O\n0.287749 0.738415 0.738415 O\n0.738557 0.738556 0.738556 O\n",
"nsites": 14,
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"elements": [
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],
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"density": 4.543479647009242,
"density_atomic": 0.10566130861756638,
"volume": 132.49883219478198,
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"formula_full": "Li2 Mn3 Fe1 O8",
"formula_reduced": "Li2Mn3FeO8",
"formula_anonymous": "AB2C3D8",
"energy_above_hull": 3.1096110874384237,
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},
{
"id": "jvasp-112717",
"created_at": "2022-09-04T14:38:41.946457Z",
"updated_at": "2022-09-04T14:38:41.946472Z",
"structure_string": "Nb2 Cr6 Ag4 S16\n1.0\n7.252413 -0.000000 0.000000\n0.000000 7.300614 0.000000\n-0.000000 -0.000000 10.194029\nNb Cr Ag S\n2 6 4 16\ndirect\n-0.000000 0.461061 0.500000 Nb\n0.500000 0.538939 0.500000 Nb\n0.254554 0.752859 0.247152 Cr\n0.745446 0.752859 0.752848 Cr\n0.245446 0.247140 0.247152 Cr\n0.754554 0.247140 0.752848 Cr\n-0.000000 0.997761 -0.000000 Cr\n0.500000 0.002238 -0.000000 Cr\n0.250000 0.500000 0.883846 Ag\n0.250000 0.000000 0.642000 Ag\n0.750000 0.500000 0.116155 Ag\n0.750000 0.000000 0.358000 Ag\n0.465201 0.002976 0.233710 S\n0.527727 0.495132 0.739787 S\n0.761977 0.736280 0.510677 S\n0.252126 0.782003 0.014677 S\n0.752126 0.217997 0.985323 S\n0.261977 0.263720 0.489324 S\n0.472273 0.495132 0.260213 S\n0.238023 0.736280 0.489324 S\n0.972273 0.504868 0.739787 S\n0.034799 0.997023 0.233710 S\n0.247874 0.217997 0.014677 S\n0.738022 0.263720 0.510677 S\n0.027727 0.504868 0.260213 S\n0.747874 0.782003 0.985323 S\n0.534799 0.002976 0.766290 S\n0.965201 0.997023 0.766290 S\n",
"nsites": 28,
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"elements": [
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],
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"volume": 539.7439454498156,
"volume_molar": 11.608621478059112,
"formula_full": "Nb2 Cr6 Ag4 S16",
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},
{
"id": "jvasp-111756",
"created_at": "2022-09-04T14:38:41.284919Z",
"updated_at": "2022-09-04T14:38:41.284944Z",
"structure_string": "Zn1 Cr4 Cu1 Se8\n1.0\n6.414800 -0.000000 3.703587\n2.138267 6.047932 3.703587\n-0.000000 -0.000000 7.407173\nZn Cr Cu Se\n1 4 1 8\ndirect\n0.500000 0.500000 0.500000 Zn\n0.631116 0.122961 0.122961 Cr\n0.122961 0.631115 0.122961 Cr\n0.122961 0.122961 0.631115 Cr\n0.122961 0.122961 0.122961 Cr\n0.750000 0.750000 0.750000 Cu\n0.351570 0.882810 0.882810 Se\n0.882810 0.351569 0.882810 Se\n0.882811 0.882810 0.351570 Se\n0.882811 0.882810 0.882810 Se\n0.905039 0.364987 0.364987 Se\n0.364987 0.905039 0.364987 Se\n0.364987 0.364987 0.905039 Se\n0.364987 0.364987 0.364987 Se\n",
"nsites": 14,
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"elements": [
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"Cu",
"Se"
],
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"density": 5.597057292369471,
"density_atomic": 0.04871755987471884,
"volume": 287.3707147074307,
"volume_molar": 12.36133495907107,
"formula_full": "Zn1 Cr4 Cu1 Se8",
"formula_reduced": "ZnCr4CuSe8",
"formula_anonymous": "ABC4D8",
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"spacegroup": 216
},
{
"id": "jvasp-119388",
"created_at": "2022-09-04T14:38:32.195541Z",
"updated_at": "2022-09-04T14:38:32.195570Z",
"structure_string": "V3 Co1 P4 O16\n1.0\n5.728050 -0.000000 0.000000\n0.000000 4.756598 0.039538\n-0.000000 -0.004449 9.800016\nV Co P O\n3 1 4 16\ndirect\n-0.000000 0.452037 0.770268 V\n0.500000 0.564190 0.227297 V\n0.500000 0.949107 0.730698 V\n-0.000000 0.057085 0.272064 Co\n0.500000 0.130175 0.409468 P\n0.500000 0.383174 0.913343 P\n-0.000000 0.591949 0.088397 P\n-0.000000 0.890446 0.587809 P\n0.790789 0.740121 0.668295 O\n0.500000 0.815224 0.381377 O\n0.500000 0.699193 0.887707 O\n0.213834 0.736223 0.163880 O\n0.786166 0.736223 0.163880 O\n-0.000000 0.673585 0.936653 O\n0.500000 0.313686 0.064640 O\n-0.000000 0.204781 0.616366 O\n0.290895 0.235884 0.834566 O\n-0.000000 0.275722 0.104704 O\n0.209211 0.740121 0.668295 O\n0.706895 0.288216 0.336608 O\n0.293106 0.288216 0.336608 O\n0.500000 0.174784 0.564124 O\n0.709105 0.235884 0.834566 O\n-0.000000 0.823977 0.438388 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"V",
"Co",
"P",
"O"
],
"chemical_system": "Co-O-P-V",
"density": 3.6794021704351376,
"density_atomic": 0.08988341591850627,
"volume": 267.01254903084515,
"volume_molar": 6.699946478958963,
"formula_full": "V3 Co1 P4 O16",
"formula_reduced": "V3Co(PO4)4",
"formula_anonymous": "AB3C4D16",
"energy_above_hull": 3.4604958958333336,
"spacegroup": 6
}
]
}