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"results": [
{
"id": "jvasp-43678",
"created_at": "2022-09-04T14:38:03.740500Z",
"updated_at": "2022-09-04T14:38:03.740526Z",
"structure_string": "Li8 Ni2 B4 O12\n1.0\n3.201987 0.000000 0.000000\n0.000000 7.826958 0.000000\n0.000000 0.000000 9.279430\nLi Ni B O\n8 2 4 12\ndirect\n0.500001 0.831114 0.941993 Li\n0.000000 -0.000001 0.792534 Li\n0.500001 0.499999 0.707466 Li\n0.000000 0.331114 0.558007 Li\n0.000000 0.668886 0.441993 Li\n0.500001 0.500001 0.292534 Li\n0.000000 0.000001 0.207466 Li\n0.500001 0.168886 0.058007 Li\n0.000000 0.500000 0.000000 Ni\n0.500001 0.000000 0.500000 Ni\n0.500001 0.762357 0.197089 B\n0.000000 0.262356 0.302911 B\n0.500001 0.237644 0.802911 B\n0.000000 0.737644 0.697089 B\n0.000000 0.247405 0.154080 O\n0.500001 0.388782 0.888338 O\n0.000000 0.752595 0.845920 O\n0.500001 0.082413 0.868247 O\n0.000000 0.582413 0.631752 O\n0.500001 0.252595 0.654080 O\n0.000000 0.888782 0.611662 O\n0.000000 0.111218 0.388338 O\n0.500001 0.747405 0.345920 O\n0.000000 0.417587 0.368248 O\n0.500001 0.917587 0.131752 O\n0.500001 0.611218 0.111662 O\n",
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"formula_full": "Li8 Ni2 B4 O12",
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{
"id": "jvasp-69639",
"created_at": "2022-09-04T14:35:56.445888Z",
"updated_at": "2022-09-04T14:35:56.445909Z",
"structure_string": "Mg4 Be1 Mo1\n1.0\n-0.000000 3.861866 3.861866\n3.861866 -0.000000 3.861866\n3.861866 3.861866 0.000000\nMg Be Mo\n4 1 1\ndirect\n0.125626 0.624792 0.624792 Mg\n0.624792 0.624792 0.624792 Mg\n0.624792 0.125626 0.624792 Mg\n0.624792 0.624792 0.125626 Mg\n0.000000 0.000000 0.000000 Be\n0.250000 0.250000 0.250000 Mo\n",
"nsites": 6,
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"elements": [
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"Be",
"Mo"
],
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"density_atomic": 0.052087037039662006,
"volume": 115.19180857669562,
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"formula_full": "Mg4 Be1 Mo1",
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"spacegroup": 216
},
{
"id": "jvasp-113669",
"created_at": "2022-09-04T14:38:45.584163Z",
"updated_at": "2022-09-04T14:38:45.584183Z",
"structure_string": "Li1 Zn1 P1\n1.0\n5.702116 -0.097696 0.000000\n0.071018 3.825134 0.000000\n0.000000 0.000000 2.698210\nLi Zn P\n1 1 1\ndirect\n0.376224 -0.078038 0.000000 Li\n-0.159875 -0.076728 0.000000 Zn\n0.100742 0.422640 0.000000 P\n",
"nsites": 3,
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"elements": [
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],
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"density_atomic": 0.05095944373664891,
"volume": 58.87034433702945,
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"formula_full": "Li1 Zn1 P1",
"formula_reduced": "LiZnP",
"formula_anonymous": "ABC",
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"spacegroup": 25
},
{
"id": "jvasp-46706",
"created_at": "2022-09-04T14:38:33.502060Z",
"updated_at": "2022-09-04T14:38:33.502087Z",
"structure_string": "Mn2 P2 O8\n1.0\n5.106155 0.180388 0.396534\n2.941714 7.071531 4.489061\n2.663849 -1.220823 4.204296\nMn P O\n2 2 8\ndirect\n0.198797 0.258764 0.286930 Mn\n0.786929 0.758764 0.698797 Mn\n0.161992 0.626223 0.089668 P\n0.589668 0.126223 0.661992 P\n0.038692 0.776706 0.243237 O\n0.203222 0.457358 0.334339 O\n0.274985 0.146694 0.994914 O\n0.509404 0.117299 0.420177 O\n0.494913 0.646693 0.774985 O\n0.743236 0.276706 0.538692 O\n0.920177 0.617299 0.009404 O\n0.834338 0.957359 0.703221 O\n",
"nsites": 12,
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"elements": [
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],
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"density": 2.9144333499739927,
"density_atomic": 0.07024693737297094,
"volume": 170.82595268583574,
"volume_molar": 8.572816104460024,
"formula_full": "Mn2 P2 O8",
"formula_reduced": "MnPO4",
"formula_anonymous": "ABC4",
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"spacegroup": 9
},
{
"id": "jvasp-48693",
"created_at": "2022-09-04T14:36:19.107497Z",
"updated_at": "2022-09-04T14:36:19.107533Z",
"structure_string": "Na6 Mn2 O6\n1.0\n5.670593 -0.024424 -0.033054\n-0.121870 5.882123 0.042216\n-0.136724 -2.705240 5.855122\nNa Mn O\n6 2 6\ndirect\n0.938047 0.772004 0.555423 Na\n0.871893 0.767777 0.019078 Na\n0.560852 0.246983 0.237329 Na\n0.439148 0.753018 0.762672 Na\n0.128107 0.232224 0.980923 Na\n0.061953 0.227997 0.444578 Na\n0.613145 0.206639 0.693589 Mn\n0.386855 0.793362 0.306413 Mn\n0.745881 0.092906 0.892068 O\n0.759182 0.473327 0.664438 O\n0.694543 0.940965 0.359967 O\n0.305457 0.059035 0.640034 O\n0.240818 0.526674 0.335563 O\n0.254119 0.907095 0.107933 O\n",
"nsites": 14,
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],
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"density": 2.914433443915665,
"density_atomic": 0.07146825513029714,
"volume": 195.8911683862428,
"volume_molar": 8.426315640448689,
"formula_full": "Na6 Mn2 O6",
"formula_reduced": "Na3MnO3",
"formula_anonymous": "AB3C3",
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"spacegroup": 2
},
{
"id": "jvasp-44383",
"created_at": "2022-09-04T14:38:12.635555Z",
"updated_at": "2022-09-04T14:38:12.635573Z",
"structure_string": "Li2 Ni1 P4 O12\n1.0\n5.102090 0.189836 0.238407\n-2.265140 6.464248 0.182644\n-0.868523 -2.756539 6.462748\nLi Ni P O\n2 1 4 12\ndirect\n0.665048 0.726455 0.569896 Li\n0.334953 0.273546 0.430104 Li\n0.000000 0.000000 0.000000 Ni\n0.341565 0.795427 0.208670 P\n0.860887 0.420194 0.228114 P\n0.139114 0.579807 0.771887 P\n0.658436 0.204574 0.791330 P\n0.285465 0.995334 0.186212 O\n0.934873 0.339811 0.735298 O\n0.029415 0.266259 0.199312 O\n0.696090 0.438294 0.390093 O\n0.303911 0.561707 0.609907 O\n0.714535 0.004667 0.813788 O\n0.065128 0.660189 0.264702 O\n0.660602 0.360293 0.014488 O\n0.339399 0.639708 0.985512 O\n0.598516 0.833454 0.348683 O\n-0.029414 0.733741 0.800687 O\n0.401484 0.166547 0.651317 O\n",
"nsites": 19,
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"elements": [
"Li",
"Ni",
"P",
"O"
],
"chemical_system": "Li-Ni-O-P",
"density": 2.914941787562749,
"density_atomic": 0.08585872849457556,
"volume": 221.29375001401746,
"volume_molar": 7.014011115224553,
"formula_full": "Li2 Ni1 P4 O12",
"formula_reduced": "Li2Ni(PO3)4",
"formula_anonymous": "AB2C4D12",
"energy_above_hull": 2.758238757894737,
"spacegroup": 2
},
{
"id": "jvasp-80160",
"created_at": "2022-09-04T14:37:17.283862Z",
"updated_at": "2022-09-04T14:37:17.283875Z",
"structure_string": "Li1 Ca2 Pd1\n1.0\n-14.469357 0.000000 -8.353888\n-8.500341 -0.436054 -1.984752\n-7.451008 2.531908 -3.802249\nLi Ca Pd\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Li\n0.660935 -0.000000 -0.000000 Ca\n0.339066 -0.000000 -0.000000 Ca\n0.500000 -0.000000 -0.000000 Pd\n",
"nsites": 4,
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"elements": [
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],
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"density": 2.9151038703254786,
"density_atomic": 0.036286560546489474,
"volume": 110.2336495870226,
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"formula_full": "Li1 Ca2 Pd1",
"formula_reduced": "LiCa2Pd",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.323701635,
"spacegroup": 139
},
{
"id": "jvasp-14248",
"created_at": "2022-09-04T14:37:12.333985Z",
"updated_at": "2022-09-04T14:37:12.334015Z",
"structure_string": "Ca4 Mg2 Si4 O14\n1.0\n7.868724 0.000000 0.000000\n0.000000 7.868724 -0.000000\n0.000000 -0.000000 5.015291\nCa Mg Si O\n4 2 4 14\ndirect\n0.167711 0.332288 0.495221 Ca\n0.332288 0.832288 0.504779 Ca\n0.667711 0.167711 0.504779 Ca\n0.832288 0.667711 0.495221 Ca\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.000000 Mg\n0.641229 0.858770 0.068110 Si\n0.141230 0.641229 0.931890 Si\n0.358770 0.141230 0.068110 Si\n0.858770 0.358770 0.931890 Si\n0.500000 0.000000 0.186650 O\n0.000000 0.500000 0.813350 O\n0.641548 0.858452 0.745568 O\n0.858452 0.358452 0.254432 O\n0.082168 0.816122 0.780526 O\n0.183877 0.082168 0.219474 O\n0.316122 0.582168 0.780526 O\n0.917831 0.183877 0.780526 O\n0.582168 0.683877 0.219474 O\n0.417832 0.316122 0.219474 O\n0.141548 0.641548 0.254432 O\n0.683877 0.417832 0.780526 O\n0.816122 0.917831 0.219474 O\n0.358452 0.141548 0.745568 O\n",
"nsites": 24,
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"elements": [
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"Si",
"O"
],
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"density": 2.915710966190264,
"density_atomic": 0.0772870053308195,
"volume": 310.53085699556266,
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"formula_full": "Ca4 Mg2 Si4 O14",
"formula_reduced": "Ca2MgSi2O7",
"formula_anonymous": "AB2C2D7",
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"spacegroup": 113
},
{
"id": "jvasp-98974",
"created_at": "2022-09-04T14:36:22.539058Z",
"updated_at": "2022-09-04T14:36:22.539080Z",
"structure_string": "K12 Co2 Se8\n1.0\n10.121915 0.000000 -0.000000\n-5.060958 8.765836 0.000000\n0.000000 0.000000 7.821748\nK Co Se\n12 2 8\ndirect\n0.146416 0.853584 0.547690 K\n0.473356 0.526644 0.864979 K\n0.526643 0.053288 0.364979 K\n0.473356 0.946713 0.864979 K\n0.053288 0.526644 0.864979 K\n0.526643 0.473357 0.364979 K\n0.946712 0.473357 0.364979 K\n0.707167 0.853584 0.547690 K\n0.146416 0.292833 0.547690 K\n0.853583 0.707168 0.047690 K\n0.292833 0.146416 0.047690 K\n0.853583 0.146416 0.047690 K\n0.333333 0.666667 0.250372 Co\n0.666667 0.333333 0.750372 Co\n0.603348 0.801674 0.151339 Se\n0.333333 0.666667 0.567307 Se\n0.666667 0.333333 0.067307 Se\n0.198326 0.801674 0.151339 Se\n0.396652 0.198327 0.651339 Se\n0.801673 0.603348 0.651339 Se\n0.198326 0.396652 0.151339 Se\n0.801673 0.198327 0.651339 Se\n",
"nsites": 22,
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"elements": [
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],
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"density": 2.916052397069623,
"density_atomic": 0.03170026070459543,
"volume": 694.0006016042249,
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"spacegroup": 186
},
{
"id": "jvasp-48224",
"created_at": "2022-09-04T14:38:07.901895Z",
"updated_at": "2022-09-04T14:38:07.901926Z",
"structure_string": "Li2 Fe2 C4 O12\n1.0\n0.000000 4.534602 -0.501542\n7.935297 0.000000 0.000000\n0.000000 -1.446399 -5.625764\nLi Fe C O\n2 2 4 12\ndirect\n0.039732 0.948693 0.832467 Li\n0.960267 0.448692 0.167532 Li\n0.619758 0.985007 0.303389 Fe\n0.380240 0.485007 0.696610 Fe\n0.104866 0.759724 0.423358 C\n0.895133 0.259723 0.576641 C\n0.593608 0.737957 0.941593 C\n0.406391 0.237957 0.058406 C\n0.318954 0.736518 0.850629 O\n0.681045 0.236518 0.149370 O\n0.726259 0.877144 0.017600 O\n0.736566 0.599151 0.945590 O\n0.742195 0.392515 0.602629 O\n0.215800 0.608712 0.409997 O\n0.835815 0.776680 0.462376 O\n0.164184 0.276680 0.537624 O\n0.273741 0.377144 -0.017600 O\n0.257804 0.892515 0.397370 O\n0.784199 0.108712 0.590002 O\n0.263433 0.099151 0.054410 O\n",
"nsites": 20,
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],
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"density_atomic": 0.09606577306146331,
"volume": 208.19069438189928,
"volume_molar": 6.268768332449693,
"formula_full": "Li2 Fe2 C4 O12",
"formula_reduced": "LiFe(CO3)2",
"formula_anonymous": "ABC2D6",
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"spacegroup": 4
},
{
"id": "jvasp-112187",
"created_at": "2022-09-04T14:38:46.296194Z",
"updated_at": "2022-09-04T14:38:46.296209Z",
"structure_string": "Sn2 H8 C4 Cl4\n1.0\n4.601788 -0.150949 -0.499597\n-2.044066 5.786708 -0.740957\n0.241452 -0.161513 9.417979\nSn H C Cl\n2 8 4 4\ndirect\n0.645061 0.775087 0.731977 Sn\n0.367439 0.264272 0.222201 Sn\n0.182199 0.330599 0.481020 H\n0.240376 0.900818 0.010743 H\n0.772173 0.138580 0.943414 H\n0.830293 0.708751 0.473156 H\n0.764321 0.449106 0.551677 H\n0.322580 0.167030 0.937012 H\n0.689961 0.872384 0.017163 H\n0.248174 0.590246 0.402499 H\n0.348353 0.464791 0.433822 C\n0.664140 0.574558 0.520354 C\n0.174289 0.052204 0.001247 C\n0.838251 -0.012809 0.952917 C\n0.844929 0.532264 0.150715 Cl\n0.637633 0.013725 0.303956 Cl\n0.374871 0.025634 0.650220 Cl\n0.167583 0.507119 0.803484 Cl\n",
"nsites": 18,
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"elements": [
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],
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"density": 2.9161183513067073,
"density_atomic": 0.07261087271807926,
"volume": 247.89675879378612,
"volume_molar": 8.293717641133043,
"formula_full": "Sn2 H8 C4 Cl4",
"formula_reduced": "SnH4(CCl)2",
"formula_anonymous": "AB2C2D4",
"energy_above_hull": 2.9846255372222226,
"spacegroup": 2
},
{
"id": "jvasp-111933",
"created_at": "2022-09-04T14:38:42.785130Z",
"updated_at": "2022-09-04T14:38:42.785157Z",
"structure_string": "Mn2 C2 S2 O14\n1.0\n6.139445 0.000000 0.000000\n0.000000 5.012321 0.413574\n0.000000 0.252639 7.829315\nMn C S O\n2 2 2 14\ndirect\n0.250000 0.207394 0.693269 Mn\n0.750001 0.792606 0.306730 Mn\n0.250000 0.287933 0.980672 C\n0.750001 0.712067 0.019327 C\n0.750001 0.261194 0.583166 S\n0.250000 0.738806 0.416833 S\n0.750001 0.529133 0.159990 O\n0.061546 0.809557 0.303410 O\n0.438454 0.809557 0.303410 O\n0.750001 0.113108 0.432575 O\n0.250000 0.448105 0.476592 O\n0.750001 0.551895 0.523407 O\n0.938455 0.190443 0.696588 O\n0.561547 0.190443 0.696588 O\n0.750001 0.952584 0.079859 O\n0.250000 0.470867 0.840009 O\n0.250000 0.047416 0.920140 O\n0.750001 0.666705 0.871173 O\n0.250000 0.886892 0.567424 O\n0.250000 0.333295 0.128825 O\n",
"nsites": 20,
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"elements": [
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],
"chemical_system": "C-Mn-O-S",
"density": 2.9164013652379297,
"density_atomic": 0.08323310464551911,
"volume": 240.28900622147714,
"volume_molar": 7.235271092731256,
"formula_full": "Mn2 C2 S2 O14",
"formula_reduced": "MnCSO7",
"formula_anonymous": "ABCD7",
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"spacegroup": 11
}
]
}