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{
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"results": [
{
"id": "jvasp-25783",
"created_at": "2022-09-04T14:37:37.993946Z",
"updated_at": "2022-09-04T14:37:37.993974Z",
"structure_string": "Na4 Ca6 Si6 O20\n1.0\n5.172452 0.000000 -0.000000\n-2.586226 8.161291 -0.410955\n-0.000000 0.004919 11.375659\nNa Ca Si O\n4 6 6 20\ndirect\n0.723688 0.913585 0.034344 Na\n0.189896 0.913585 0.534344 Na\n0.810103 0.086415 0.465656 Na\n0.276311 0.086415 0.965656 Na\n0.085203 0.696480 0.792011 Ca\n0.611277 0.696480 0.292011 Ca\n-0.000000 0.500000 0.500000 Ca\n0.388722 0.303520 0.707989 Ca\n0.914796 0.303520 0.207989 Ca\n0.499999 0.500000 0.000000 Ca\n0.463039 0.302909 0.397195 Si\n0.839869 0.302909 0.897195 Si\n0.536960 0.697091 0.602805 Si\n0.160130 0.697091 0.102805 Si\n0.795182 0.000000 0.750000 Si\n0.204818 0.000000 0.250000 Si\n0.080130 0.087382 0.150379 O\n0.236513 0.544510 0.162303 O\n0.763486 0.455490 0.837697 O\n0.348424 0.864681 0.185351 O\n0.153743 0.310669 0.391313 O\n0.843074 0.689331 0.108688 O\n0.307996 0.544510 0.662303 O\n0.992747 0.912618 0.349622 O\n0.846255 0.689331 0.608688 O\n0.581171 0.282237 0.527351 O\n0.701066 0.282237 0.027351 O\n0.516257 0.864682 0.685351 O\n0.418828 0.717763 0.472649 O\n0.483742 0.135318 0.314650 O\n0.007252 0.087382 0.650379 O\n0.919869 0.912618 0.849622 O\n0.651575 0.135319 0.814650 O\n0.156925 0.310669 0.891313 O\n0.298933 0.717763 0.972649 O\n0.692003 0.455490 0.337697 O\n",
"nsites": 36,
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"elements": [
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"Si",
"O"
],
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"density": 2.838656569460492,
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"volume": 480.22122774283355,
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"formula_full": "Na4 Ca6 Si6 O20",
"formula_reduced": "Na2Ca3Si3O10",
"formula_anonymous": "A2B3C3D10",
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"spacegroup": 15
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{
"id": "jvasp-51906",
"created_at": "2022-09-04T14:37:08.237192Z",
"updated_at": "2022-09-04T14:37:08.237218Z",
"structure_string": "Fe2 Cl6\n1.0\n3.373471 -0.155757 0.122441\n0.318843 6.989577 0.194971\n1.458789 1.415785 8.122721\nFe Cl\n2 6\ndirect\n0.111916 0.685806 0.145735 Fe\n0.382527 0.317259 0.604764 Fe\n0.249106 0.250232 0.872344 Cl\n0.911807 0.567461 0.545792 Cl\n0.245343 0.752814 0.878149 Cl\n-0.082753 0.108175 0.535472 Cl\n0.582637 0.435622 0.204676 Cl\n0.577161 0.894922 0.214962 Cl\n",
"nsites": 8,
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"elements": [
"Fe",
"Cl"
],
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"density": 2.838786068057461,
"density_atomic": 0.04215819411426804,
"volume": 189.76144894433406,
"volume_molar": 14.284626954554165,
"formula_full": "Fe2 Cl6",
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"formula_anonymous": "AB3",
"energy_above_hull": 0.757681925625,
"spacegroup": 12
},
{
"id": "jvasp-38887",
"created_at": "2022-09-04T14:37:45.174312Z",
"updated_at": "2022-09-04T14:37:45.174332Z",
"structure_string": "Mg1 Sc2 Al1\n1.0\n0.000000 3.456461 3.456461\n3.456461 0.000000 3.456461\n3.456461 3.456461 0.000000\nMg Sc Al\n1 2 1\ndirect\n0.750000 0.750000 0.750000 Mg\n0.000000 0.000000 0.000000 Sc\n0.500001 0.500001 0.500001 Sc\n0.250000 0.250000 0.250000 Al\n",
"nsites": 4,
"nelements": 3,
"elements": [
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"Sc",
"Al"
],
"chemical_system": "Al-Mg-Sc",
"density": 2.838924084572548,
"density_atomic": 0.04843229095677397,
"volume": 82.5895269660074,
"volume_molar": 12.434143917277808,
"formula_full": "Mg1 Sc2 Al1",
"formula_reduced": "MgSc2Al",
"formula_anonymous": "ABC2",
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"spacegroup": 225
},
{
"id": "jvasp-24251",
"created_at": "2022-09-04T14:37:40.359466Z",
"updated_at": "2022-09-04T14:37:40.359487Z",
"structure_string": "Na9 Zr1 P4 Cl1 O16\n1.0\n5.387292 -0.018987 0.008012\n-0.082145 9.072621 -0.002306\n-0.278110 -3.300230 8.538699\nNa Zr P Cl O\n9 1 4 1 16\ndirect\n0.532674 0.640657 0.407207 Na\n0.439636 0.979606 0.374762 Na\n0.462092 0.560831 0.024876 Na\n0.055175 0.834057 0.573738 Na\n0.455981 0.357797 0.594706 Na\n0.933714 0.183483 0.406919 Na\n0.951164 0.560772 0.817931 Na\n0.041135 0.432749 0.147493 Na\n0.529582 0.099934 0.783575 Na\n0.006749 0.000693 0.997411 Zr\n0.040313 0.207023 0.734472 P\n0.476990 0.767923 0.798879 P\n0.528379 0.246097 0.182669 P\n0.972260 0.785496 0.234254 P\n0.012782 0.504579 0.491170 Cl\n0.532104 0.596821 0.774576 O\n0.335992 0.136049 0.057389 O\n0.171302 0.348288 0.863081 O\n0.212285 0.134049 0.594378 O\n0.788674 0.250875 0.680025 O\n0.472863 0.815100 0.654347 O\n0.869146 0.650679 0.088041 O\n0.790815 0.835567 0.369651 O\n0.676722 0.877067 0.918643 O\n0.213361 0.803290 0.874250 O\n0.025889 0.942577 0.196485 O\n0.513443 0.213320 0.334871 O\n0.797543 0.201679 0.117643 O\n0.985953 0.068791 0.799196 O\n0.225226 0.739183 0.286142 O\n0.483036 0.415958 0.196209 O\n",
"nsites": 31,
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"elements": [
"Na",
"Zr",
"P",
"Cl",
"O"
],
"chemical_system": "Cl-Na-O-P-Zr",
"density": 2.8389862609875114,
"density_atomic": 0.07428479760338014,
"volume": 417.3128419291732,
"volume_molar": 8.106827984042294,
"formula_full": "Na9 Zr1 P4 Cl1 O16",
"formula_reduced": "Na9ZrP4ClO16",
"formula_anonymous": "ABC4D9E16",
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"spacegroup": 1
},
{
"id": "jvasp-92865",
"created_at": "2022-09-04T14:36:11.759098Z",
"updated_at": "2022-09-04T14:36:11.759130Z",
"structure_string": "Ba1 Mg6 Mo1\n1.0\n8.098698 -1.126020 0.000000\n-5.024511 6.450667 0.000000\n0.000000 0.000000 4.759770\nBa Mg Mo\n1 6 1\ndirect\n0.222993 0.277008 0.250000 Ba\n0.180753 0.828365 0.250000 Mg\n0.671636 0.319247 0.250000 Mg\n0.607696 0.892305 0.250000 Mg\n0.287062 0.696349 0.750000 Mg\n0.803652 0.212939 0.750000 Mg\n0.834431 0.665571 0.750000 Mg\n0.391782 0.108218 0.750000 Mo\n",
"nsites": 8,
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"elements": [
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"Mg",
"Mo"
],
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"density": 2.83905539168204,
"density_atomic": 0.036079823791915204,
"volume": 221.73057291351424,
"volume_molar": 16.691159011007827,
"formula_full": "Ba1 Mg6 Mo1",
"formula_reduced": "BaMg6Mo",
"formula_anonymous": "ABC6",
"energy_above_hull": 0.1354632712499999,
"spacegroup": 38
},
{
"id": "jvasp-36670",
"created_at": "2022-09-04T14:37:18.972310Z",
"updated_at": "2022-09-04T14:37:18.972335Z",
"structure_string": "Be3 N2\n1.0\n1.410542 -2.443131 0.000000\n1.410542 2.443131 0.000000\n0.000000 -0.000000 4.671419\nBe N\n3 2\ndirect\n0.000000 0.000000 0.000000 Be\n0.666666 0.333332 0.649156 Be\n0.333332 0.666666 0.350845 Be\n0.333332 0.666666 0.746909 N\n0.666666 0.333332 0.253092 N\n",
"nsites": 5,
"nelements": 2,
"elements": [
"Be",
"N"
],
"chemical_system": "Be-N",
"density": 2.839189628020242,
"density_atomic": 0.15529533480540236,
"volume": 32.196717346759996,
"volume_molar": 3.8778632774424486,
"formula_full": "Be3 N2",
"formula_reduced": "Be3N2",
"formula_anonymous": "A2B3",
"energy_above_hull": 3.15939296,
"spacegroup": 164
},
{
"id": "jvasp-101291",
"created_at": "2022-09-04T14:37:46.853521Z",
"updated_at": "2022-09-04T14:37:46.853543Z",
"structure_string": "K4 Mn6 S8\n1.0\n5.934593 0.000000 0.000000\n0.000000 6.903280 -2.072238\n0.000000 0.002163 10.599486\nK Mn S\n4 6 8\ndirect\n0.508109 0.750000 0.250000 K\n0.491890 0.250000 0.750000 K\n0.000000 0.500000 -0.000000 K\n0.000000 -0.000000 0.500000 K\n0.249866 0.967791 0.968958 Mn\n0.249866 0.532208 0.531042 Mn\n0.750135 0.032208 0.031042 Mn\n0.750135 0.467792 0.468958 Mn\n0.249283 0.250000 0.250000 Mn\n0.750716 0.750000 0.750000 Mn\n0.533110 0.723252 0.937163 S\n0.533110 0.776748 0.562838 S\n0.031132 0.955764 0.169662 S\n0.031132 0.544236 0.330338 S\n0.466890 0.223252 0.437163 S\n0.968868 0.455764 0.669662 S\n0.968868 0.044236 0.830338 S\n0.466890 0.276748 0.062838 S\n",
"nsites": 18,
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"elements": [
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"Mn",
"S"
],
"chemical_system": "K-Mn-S",
"density": 2.839304519198417,
"density_atomic": 0.04144905828067311,
"volume": 434.2680086508275,
"volume_molar": 14.529017087001003,
"formula_full": "K4 Mn6 S8",
"formula_reduced": "K2Mn3S4",
"formula_anonymous": "A2B3C4",
"energy_above_hull": 2.334315302681992,
"spacegroup": 13
},
{
"id": "jvasp-55434",
"created_at": "2022-09-04T14:38:33.650068Z",
"updated_at": "2022-09-04T14:38:33.650100Z",
"structure_string": "Na12 Mn2 O8\n1.0\n3.835110 -6.642604 -0.000000\n3.835110 6.642604 0.000000\n0.000000 0.000000 5.897075\nNa Mn O\n12 2 8\ndirect\n0.923238 0.461619 0.857848 Na\n0.076762 0.538381 0.357849 Na\n0.139665 0.279331 0.025891 Na\n0.860335 0.139665 0.525891 Na\n0.279331 0.139665 0.525891 Na\n0.461619 0.923238 0.357849 Na\n0.720669 0.860335 0.025891 Na\n0.139665 0.860335 0.025891 Na\n0.538381 0.461619 0.857848 Na\n0.538381 0.076762 0.857848 Na\n0.461619 0.538381 0.357849 Na\n0.860335 0.720669 0.525891 Na\n0.666667 0.333333 0.253625 Mn\n0.333333 0.666667 0.753625 Mn\n0.666667 0.333333 0.592930 O\n0.188285 0.811715 0.635981 O\n0.811715 0.623431 0.135982 O\n0.376569 0.188285 0.135982 O\n0.623431 0.811715 0.635981 O\n0.188285 0.376569 0.635981 O\n0.811715 0.188285 0.135982 O\n0.333333 0.666667 0.092930 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
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"Mn",
"O"
],
"chemical_system": "Mn-Na-O",
"density": 2.8393363847862756,
"density_atomic": 0.07322170648121333,
"volume": 300.4573514773873,
"volume_molar": 8.224529377152821,
"formula_full": "Na12 Mn2 O8",
"formula_reduced": "Na6MnO4",
"formula_anonymous": "AB4C6",
"energy_above_hull": 0.9288913855799374,
"spacegroup": 186
},
{
"id": "jvasp-112110",
"created_at": "2022-09-04T14:38:44.831264Z",
"updated_at": "2022-09-04T14:38:44.831291Z",
"structure_string": "Zn1 H2 C3 O4\n1.0\n4.343760 0.111790 0.344744\n1.245361 3.834748 0.853023\n-0.054789 0.462450 6.016452\nZn H C O\n1 2 3 4\ndirect\n0.484773 0.094919 0.392752 Zn\n0.198986 0.692961 0.921745 H\n0.764482 0.893899 0.855463 H\n0.032692 0.506562 0.672677 C\n0.976553 0.648540 0.884368 C\n0.909244 0.373882 0.091193 C\n-0.184009 0.622858 0.512667 O\n0.305334 0.261007 0.666613 O\n0.133525 0.098782 0.202823 O\n0.609336 0.434251 0.138908 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Zn",
"H",
"C",
"O"
],
"chemical_system": "C-H-O-Zn",
"density": 2.8393664536324774,
"density_atomic": 0.10211165594220153,
"volume": 97.93201283172138,
"volume_molar": 5.897603661827524,
"formula_full": "Zn1 H2 C3 O4",
"formula_reduced": "ZnH2C3O4",
"formula_anonymous": "AB2C3D4",
"energy_above_hull": 3.659198439999999,
"spacegroup": 1
},
{
"id": "jvasp-119349",
"created_at": "2022-09-04T14:38:49.220507Z",
"updated_at": "2022-09-04T14:38:49.220535Z",
"structure_string": "Li4 Mn1 P6 O18\n1.0\n6.638374 0.115127 -2.623276\n-2.174226 6.472070 -2.539025\n0.463874 -0.389218 7.555465\nLi Mn P O\n4 1 6 18\ndirect\n0.389827 0.145143 0.572841 Li\n0.482998 0.529387 0.986201 Li\n0.602122 0.845724 0.416360 Li\n0.229902 0.941435 0.099892 Li\n0.796983 0.072282 0.927391 Mn\n0.994491 0.750694 0.323603 P\n0.220155 0.447215 0.247601 P\n0.317916 0.766040 0.672807 P\n0.680652 0.228306 0.330858 P\n0.009325 0.253653 0.676392 P\n0.776516 0.548317 0.749783 P\n0.293977 0.527211 0.500028 O\n0.092407 0.785898 0.566205 O\n0.771391 0.734634 0.260626 O\n0.379445 0.566038 0.212119 O\n0.010378 0.515073 0.195285 O\n0.345685 0.772343 0.878012 O\n0.845048 0.784531 0.864391 O\n0.704816 0.468243 0.497069 O\n0.231943 0.271176 0.741263 O\n0.657419 0.217001 0.123671 O\n0.987558 0.484194 0.804354 O\n0.619016 0.426912 0.785044 O\n0.480700 0.918593 0.665240 O\n0.909966 0.213510 0.435066 O\n0.521903 0.077335 0.339682 O\n0.863326 0.093657 0.689333 O\n0.143466 0.209401 0.129931 O\n0.140644 0.906057 0.308932 O\n",
"nsites": 29,
"nelements": 4,
"elements": [
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"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 2.8394705921186927,
"density_atomic": 0.08910349041203537,
"volume": 325.46424237588474,
"volume_molar": 6.758591310118396,
"formula_full": "Li4 Mn1 P6 O18",
"formula_reduced": "Li4Mn(PO3)6",
"formula_anonymous": "AB4C6D18",
"energy_above_hull": 2.945827697978597,
"spacegroup": 1
},
{
"id": "jvasp-98408",
"created_at": "2022-09-04T14:35:44.852127Z",
"updated_at": "2022-09-04T14:35:44.852163Z",
"structure_string": "Ga12 Cl28\n1.0\n8.851187 0.000000 0.000000\n0.000000 10.364258 0.000000\n0.000000 0.000000 11.661515\nGa Cl\n12 28\ndirect\n0.850720 0.130606 0.393502 Ga\n0.121225 0.263095 0.888401 Ga\n0.649281 0.130606 0.893502 Ga\n0.149281 0.630607 0.606498 Ga\n0.575840 0.496971 0.825902 Ga\n0.878776 0.763096 0.111598 Ga\n0.350720 0.630607 0.106498 Ga\n0.924160 0.496971 0.325902 Ga\n0.621225 0.763096 0.611598 Ga\n0.424160 -0.003029 0.174098 Ga\n0.075840 -0.003029 0.674098 Ga\n0.378776 0.263095 0.388401 Ga\n0.323722 0.936653 0.012351 Cl\n0.697029 0.820844 -0.003303 Cl\n0.248237 0.134152 0.257201 Cl\n0.982205 0.913874 0.213400 Cl\n0.960665 0.130880 0.971156 Cl\n0.460665 0.630880 0.528843 Cl\n0.627965 0.116728 0.157413 Cl\n0.251764 0.134152 0.757200 Cl\n0.446799 0.835296 0.291916 Cl\n0.176278 0.936653 0.512351 Cl\n0.372036 0.616729 0.842587 Cl\n0.872036 0.116728 0.657412 Cl\n0.053201 0.835296 0.791916 Cl\n0.039335 0.630880 0.028843 Cl\n0.539335 0.130880 0.471156 Cl\n0.748237 0.634152 0.242799 Cl\n0.482205 0.413874 0.286600 Cl\n0.802971 0.820844 0.496697 Cl\n0.302971 0.320844 0.003303 Cl\n0.676279 0.436653 0.987648 Cl\n0.823722 0.436653 0.487648 Cl\n0.017795 0.413874 0.786600 Cl\n0.751764 0.634152 0.742799 Cl\n0.197029 0.320844 0.503303 Cl\n0.127965 0.616729 0.342587 Cl\n0.946799 0.335296 0.208084 Cl\n0.517795 0.913874 0.713400 Cl\n0.553201 0.335296 0.708084 Cl\n",
"nsites": 40,
"nelements": 2,
"elements": [
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"Cl"
],
"chemical_system": "Cl-Ga",
"density": 2.8395764735317868,
"density_atomic": 0.03739084538483916,
"volume": 1069.7805729800048,
"volume_molar": 16.105922981997608,
"formula_full": "Ga12 Cl28",
"formula_reduced": "Ga3Cl7",
"formula_anonymous": "A3B7",
"energy_above_hull": 0.1005444883333333,
"spacegroup": 33
},
{
"id": "jvasp-38198",
"created_at": "2022-09-04T14:37:57.606778Z",
"updated_at": "2022-09-04T14:37:57.606802Z",
"structure_string": "Rb3 Tc1\n1.0\n-3.055171 3.055171 5.550507\n3.055171 -3.055171 5.550507\n3.055171 3.055171 -5.550507\nRb Tc\n3 1\ndirect\n0.750001 0.250001 0.500000 Rb\n0.250001 0.750001 0.500000 Rb\n0.500000 0.500000 0.000000 Rb\n0.000000 0.000000 0.000000 Tc\n",
"nsites": 4,
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"elements": [
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],
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"density": 2.8397707728600174,
"density_atomic": 0.01930173280076537,
"volume": 207.23527992478418,
"volume_molar": 31.200000653626315,
"formula_full": "Rb3 Tc1",
"formula_reduced": "Rb3Tc",
"formula_anonymous": "AB3",
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"spacegroup": 139
}
]
}