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{
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"results": [
{
"id": "jvasp-34899",
"created_at": "2022-09-04T14:38:18.413975Z",
"updated_at": "2022-09-04T14:38:18.413998Z",
"structure_string": "Si2 Bi4 O10\n1.0\n5.352504 0.000000 0.000000\n-0.000000 5.208560 -1.878727\n0.000000 -0.012189 8.125642\nSi Bi O\n2 4 10\ndirect\n0.704822 0.678872 -0.000000 Si\n0.204822 0.321128 -0.000000 Si\n0.247961 0.613160 0.669767 Bi\n0.747960 0.386839 0.330232 Bi\n0.747960 0.056607 0.669767 Bi\n0.247961 0.943393 0.330232 Bi\n0.481910 0.258315 0.503372 O\n0.981910 0.741685 0.496627 O\n0.981910 0.245058 0.503372 O\n0.481910 0.754942 0.496627 O\n0.679001 0.732465 0.816361 O\n0.179002 0.267535 0.183639 O\n0.479432 0.466311 -0.000000 O\n0.979431 0.533689 -0.000000 O\n0.679001 0.916103 0.183638 O\n0.179002 0.083896 0.816361 O\n",
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{
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"updated_at": "2022-09-04T14:38:19.695128Z",
"structure_string": "B4 O6\n1.0\n4.157380 0.000000 0.000000\n-0.000000 3.994224 -2.201145\n0.000000 -0.003190 4.560576\nB O\n4 6\ndirect\n0.567583 0.325102 0.995181 B\n0.067583 0.674897 0.004820 B\n0.067583 0.004820 0.674898 B\n0.567583 0.995179 0.325104 B\n0.501068 0.246225 0.246225 O\n0.001068 0.753774 0.753776 O\n0.418183 0.660958 0.078919 O\n0.918183 0.339041 0.921083 O\n0.918183 0.921081 0.339043 O\n0.418183 0.078918 0.660959 O\n",
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"volume": 75.70148489156541,
"volume_molar": 4.558849977580203,
"formula_full": "B4 O6",
"formula_reduced": "B2O3",
"formula_anonymous": "A2B3",
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"spacegroup": 36
},
{
"id": "jvasp-21091",
"created_at": "2022-09-04T14:38:19.833976Z",
"updated_at": "2022-09-04T14:38:19.834005Z",
"structure_string": "Li2 Si4 N6\n1.0\n4.816174 -0.000000 0.000000\n0.000000 4.606845 -2.645958\n-0.000000 0.002008 5.336937\nLi Si N\n2 4 6\ndirect\n0.003121 0.658618 0.000000 Li\n0.503120 0.341383 0.000000 Li\n0.012931 0.998900 0.669213 Si\n0.512931 0.001102 0.330788 Si\n0.512931 0.670314 0.669213 Si\n0.012931 0.329688 0.330788 Si\n0.375148 0.943691 0.606690 N\n0.875147 0.056310 0.393311 N\n0.931000 0.277963 0.000000 N\n0.431001 0.722038 0.000000 N\n0.375148 0.337002 0.393311 N\n0.875147 0.663000 0.606690 N\n",
"nsites": 12,
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"elements": [
"Li",
"Si",
"N"
],
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"density": 2.947967878576589,
"density_atomic": 0.10131868873663832,
"volume": 118.4381692028415,
"volume_molar": 5.943761052468404,
"formula_full": "Li2 Si4 N6",
"formula_reduced": "LiSi2N3",
"formula_anonymous": "AB2C3",
"energy_above_hull": 3.9353244916666665,
"spacegroup": 36
},
{
"id": "jvasp-109420",
"created_at": "2022-09-04T14:38:19.902384Z",
"updated_at": "2022-09-04T14:38:19.902416Z",
"structure_string": "Mn4 Ni2 N4\n1.0\n4.461641 -0.013072 0.000000\n-4.060123 4.456628 0.000000\n-0.000000 -0.000000 5.355577\nMn Ni N\n4 2 4\ndirect\n0.356544 0.023043 0.831599 Mn\n0.643457 0.666499 0.831599 Mn\n0.643457 0.976958 0.331598 Mn\n0.356545 0.333502 0.331598 Mn\n0.000001 0.524581 0.609447 Ni\n0.000000 0.475420 0.109447 Ni\n0.450983 0.123785 0.160479 N\n0.549018 0.672801 0.160479 N\n0.549018 0.876216 0.660479 N\n0.450984 0.327200 0.660479 N\n",
"nsites": 10,
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"elements": [
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"N"
],
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"density": 6.1472135448293415,
"density_atomic": 0.0941571905406772,
"volume": 106.20537786415646,
"volume_molar": 6.395837349669384,
"formula_full": "Mn4 Ni2 N4",
"formula_reduced": "Mn2NiN2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 4.194922676551723,
"spacegroup": 36
},
{
"id": "jvasp-119236",
"created_at": "2022-09-04T14:38:26.638087Z",
"updated_at": "2022-09-04T14:38:26.638109Z",
"structure_string": "Cu2 Ge4 N6\n1.0\n5.526222 0.000443 0.000000\n-2.766444 4.787329 0.000000\n0.000000 0.000000 5.220579\nCu Ge N\n2 4 6\ndirect\n0.000001 0.661642 0.502850 Cu\n0.000000 0.338358 0.002850 Cu\n0.328601 0.330813 0.492142 Ge\n0.671399 0.002211 0.492142 Ge\n0.671399 0.669186 0.992142 Ge\n0.328601 0.997788 0.992142 Ge\n0.369040 0.334778 0.855493 N\n0.630961 0.965738 0.855493 N\n0.630961 0.665222 0.355493 N\n0.369039 0.034261 0.355493 N\n0.000001 0.694704 0.889881 N\n0.000000 0.305296 0.389881 N\n",
"nsites": 12,
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"elements": [
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],
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"density": 6.031510033468291,
"density_atomic": 0.08688020845319265,
"volume": 138.12121556390014,
"volume_molar": 6.931545017234245,
"formula_full": "Cu2 Ge4 N6",
"formula_reduced": "CuGe2N3",
"formula_anonymous": "AB2C3",
"energy_above_hull": 3.07584035,
"spacegroup": 36
},
{
"id": "jvasp-117413",
"created_at": "2022-09-04T14:38:26.453387Z",
"updated_at": "2022-09-04T14:38:26.453407Z",
"structure_string": "Mn4 O2 F8\n1.0\n4.907713 0.102273 0.000000\n-4.046537 2.778784 0.000000\n-0.000000 -0.000000 12.041278\nMn O F\n4 2 8\ndirect\n0.928103 0.071894 0.195989 Mn\n0.742492 0.257505 0.907933 Mn\n0.257505 0.742492 0.407933 Mn\n0.071894 0.928103 0.695989 Mn\n0.667189 0.332808 0.763404 O\n0.332807 0.667190 0.263403 O\n0.820921 0.179076 0.051646 F\n0.882307 0.117691 0.446299 F\n0.546015 0.453983 0.145101 F\n0.629699 0.370298 0.366952 F\n0.370297 0.629700 0.866952 F\n0.453982 0.546015 0.645101 F\n0.179076 0.820921 0.551646 F\n0.117690 0.882307 0.946300 F\n",
"nsites": 14,
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"elements": [
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"O",
"F"
],
"chemical_system": "F-Mn-O",
"density": 3.962406778436056,
"density_atomic": 0.08274431169392617,
"volume": 169.1959207031227,
"volume_molar": 7.278011789228594,
"formula_full": "Mn4 O2 F8",
"formula_reduced": "Mn2OF4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 1.352477016108374,
"spacegroup": 36
},
{
"id": "jvasp-53350",
"created_at": "2022-09-04T14:38:27.598965Z",
"updated_at": "2022-09-04T14:38:27.598994Z",
"structure_string": "H8 O4\n1.0\n4.205185 -0.104286 0.000000\n-2.192907 3.589653 -0.000000\n0.000000 -0.000000 6.958196\nH O\n8 4\ndirect\n0.008414 0.487165 0.557065 H\n0.512835 -0.008415 0.557065 H\n0.321836 0.678163 0.857499 H\n0.535018 0.464981 0.077580 H\n0.464981 0.535017 0.577580 H\n0.678164 0.321835 0.357499 H\n0.487165 0.008414 0.057065 H\n-0.008416 0.512834 0.057065 H\n0.315675 0.684323 0.002452 O\n0.334526 0.665473 0.618340 O\n0.684324 0.315675 0.502452 O\n0.665474 0.334525 0.118340 O\n",
"nsites": 12,
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"elements": [
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],
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"density": 1.156766549290659,
"density_atomic": 0.11600504108781878,
"volume": 103.44378043809056,
"volume_molar": 5.1912750545392985,
"formula_full": "H8 O4",
"formula_reduced": "H2O",
"formula_anonymous": "AB2",
"energy_above_hull": 1.9198678333333328,
"spacegroup": 36
},
{
"id": "jvasp-30273",
"created_at": "2022-09-04T14:38:28.904967Z",
"updated_at": "2022-09-04T14:38:28.904981Z",
"structure_string": "Mn6 F16\n1.0\n6.387784 0.026243 0.000144\n3.216433 5.518968 -0.000144\n-0.000178 0.000307 8.545942\nMn F\n6 16\ndirect\n0.167949 0.167926 0.752478 Mn\n0.167973 0.666538 0.751542 Mn\n0.333462 0.832026 0.251542 Mn\n0.666559 0.167954 0.751534 Mn\n0.832046 0.333440 0.251534 Mn\n0.832074 0.832051 0.252478 Mn\n0.865472 0.293927 0.647593 F\n0.531628 0.955007 0.358038 F\n0.662661 0.662634 0.119175 F\n0.521194 0.521197 0.358594 F\n0.293974 0.865439 0.647594 F\n0.706073 0.134527 0.147593 F\n0.478802 0.478805 0.858594 F\n0.134561 0.706025 0.147594 F\n0.468384 0.045004 0.858035 F\n0.954996 0.531615 0.358035 F\n0.044992 0.468372 0.858038 F\n0.145829 0.145774 0.147192 F\n0.997933 0.997924 0.880792 F\n0.002076 0.002065 0.380792 F\n0.337365 0.337338 0.619175 F\n0.854225 0.854171 0.647192 F\n",
"nsites": 22,
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"elements": [
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],
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"density": 3.500573272326752,
"density_atomic": 0.07319741130342766,
"volume": 300.55707720048554,
"volume_molar": 8.227259205979594,
"formula_full": "Mn6 F16",
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"formula_anonymous": "A3B8",
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},
{
"id": "jvasp-34385",
"created_at": "2022-09-04T14:38:30.080319Z",
"updated_at": "2022-09-04T14:38:30.080335Z",
"structure_string": "Y6 Ga2 O12\n1.0\n5.434538 -0.000000 -0.000000\n0.000000 6.941468 -1.586278\n-0.000000 0.004005 7.120411\nY Ga O\n6 2 12\ndirect\n0.531947 0.298411 0.088004 Y\n0.531947 0.911997 0.701589 Y\n0.079094 0.602271 0.397729 Y\n0.579094 0.397730 0.602270 Y\n0.031947 0.701590 0.911996 Y\n0.031947 0.088004 0.298411 Y\n0.501530 0.806885 0.193116 Ga\n0.001530 0.193116 0.806884 Ga\n0.355388 0.961410 0.038590 O\n0.320692 0.577527 0.105622 O\n0.855388 0.038591 0.961410 O\n0.820693 0.422474 0.894378 O\n0.304886 0.322574 0.356573 O\n0.339720 0.215742 0.784259 O\n0.304886 0.643428 0.677426 O\n0.820693 0.105622 0.577526 O\n0.804886 0.677427 0.643427 O\n0.804886 0.356573 0.322574 O\n0.320692 0.894379 0.422473 O\n0.839721 0.784259 0.215741 O\n",
"nsites": 20,
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"elements": [
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],
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"density": 5.345976576613472,
"density_atomic": 0.07444836398729315,
"volume": 268.64257223185723,
"volume_molar": 8.089016920543559,
"formula_full": "Y6 Ga2 O12",
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"formula_anonymous": "AB3C6",
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"spacegroup": 36
},
{
"id": "jvasp-19258",
"created_at": "2022-09-04T14:38:32.023097Z",
"updated_at": "2022-09-04T14:38:32.023132Z",
"structure_string": "Zn6 Sn4 O14\n1.0\n5.362926 -0.000000 -0.000000\n-0.000000 5.211227 -1.405645\n0.000000 -0.125672 9.896849\nZn Sn O\n6 4 14\ndirect\n0.728097 0.745070 0.000000 Zn\n0.228097 0.254931 0.000000 Zn\n0.790793 0.572726 0.590335 Zn\n0.290793 0.427275 0.409666 Zn\n0.790793 0.982391 0.409666 Zn\n0.290793 0.017610 0.590334 Zn\n0.755783 0.356529 0.207613 Sn\n0.255783 0.643472 0.792388 Sn\n0.255783 0.851085 0.207613 Sn\n0.755783 0.148916 0.792387 Sn\n0.353546 0.620574 0.000000 O\n0.853546 0.379426 0.000000 O\n0.426999 0.156742 0.148765 O\n0.926999 0.843259 0.851235 O\n0.082798 0.552820 0.272243 O\n0.582798 0.447181 0.727757 O\n0.162808 0.074299 0.411170 O\n0.082798 0.280577 0.727757 O\n0.662809 0.336872 0.411170 O\n0.162808 0.663129 0.588831 O\n0.926999 0.992024 0.148766 O\n0.662809 0.925702 0.588831 O\n0.582798 0.719424 0.272243 O\n0.426999 0.007977 0.851235 O\n",
"nsites": 24,
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],
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"volume": 275.64408084017134,
"volume_molar": 6.916531060334711,
"formula_full": "Zn6 Sn4 O14",
"formula_reduced": "Zn3Sn2O7",
"formula_anonymous": "A2B3C7",
"energy_above_hull": 1.181994091666667,
"spacegroup": 36
},
{
"id": "jvasp-57529",
"created_at": "2022-09-04T14:38:32.398998Z",
"updated_at": "2022-09-04T14:38:32.399024Z",
"structure_string": "K2 Hg4 S2 Cl6 O6\n1.0\n5.753933 0.000000 -1.569377\n0.000000 6.836977 0.000000\n-0.032470 0.000000 11.213694\nK Hg S Cl O\n2 4 2 6 6\ndirect\n0.263670 0.703701 0.527340 K\n0.736329 0.203701 0.472659 K\n0.900366 0.836938 0.800733 Hg\n0.559539 0.732560 0.119078 Hg\n0.099633 0.336938 0.199267 Hg\n0.440461 0.232560 0.880922 Hg\n0.669030 0.654639 0.338061 S\n0.330970 0.154639 0.661939 S\n0.446766 0.751528 0.893531 Cl\n0.962671 0.119319 0.925342 Cl\n0.037328 0.619319 0.074657 Cl\n0.553234 0.251528 0.106468 Cl\n0.844079 0.546177 0.688159 Cl\n0.155921 0.046177 0.311840 Cl\n0.705788 0.833846 0.411575 O\n0.116365 0.035797 0.641871 O\n0.294212 0.333845 0.588425 O\n0.883634 0.535797 0.358129 O\n0.474494 0.535797 0.358129 O\n0.525505 0.035797 0.641870 O\n",
"nsites": 20,
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"elements": [
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"Hg",
"S",
"Cl",
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],
"chemical_system": "Cl-Hg-K-O-S",
"density": 4.721767935361401,
"density_atomic": 0.04537279155294676,
"volume": 440.7928036929676,
"volume_molar": 13.272581549170495,
"formula_full": "K2 Hg4 S2 Cl6 O6",
"formula_reduced": "KHg2S(ClO)3",
"formula_anonymous": "ABC2D3E3",
"energy_above_hull": 0.5080019902500001,
"spacegroup": 36
},
{
"id": "jvasp-116639",
"created_at": "2022-09-04T14:38:32.576111Z",
"updated_at": "2022-09-04T14:38:32.576138Z",
"structure_string": "Ti2 Fe4 O8\n1.0\n2.940350 -0.012933 0.009898\n-1.447515 4.805822 -0.005719\n-0.034932 0.001913 10.352539\nTi Fe O\n2 4 8\ndirect\n0.867098 0.733300 0.573129 Ti\n0.132891 0.266711 0.073131 Ti\n0.589720 0.180268 0.802450 Fe\n0.868642 0.738379 0.914177 Fe\n0.410257 0.819710 0.302438 Fe\n0.131408 0.261634 0.414175 Fe\n0.217653 0.436450 0.882767 O\n0.782363 0.563544 0.382764 O\n0.754770 0.510893 0.103506 O\n0.245220 0.489105 0.603505 O\n0.494828 0.988657 0.492624 O\n0.505171 0.011336 0.992637 O\n0.035113 0.070013 0.231354 O\n0.964876 0.929996 0.731347 O\n",
"nsites": 14,
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],
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"density_atomic": 0.09582641613995645,
"volume": 146.09750175309398,
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"formula_full": "Ti2 Fe4 O8",
"formula_reduced": "Ti(FeO2)2",
"formula_anonymous": "AB2C4",
"energy_above_hull": 3.036136190476189,
"spacegroup": 36
}
]
}