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{
"id": "jvasp-119171",
"created_at": "2022-09-04T14:38:51.749687Z",
"updated_at": "2022-09-04T14:38:51.749722Z",
"structure_string": "Li2 Al2 Si6 O16\n1.0\n6.650048 -0.058349 -2.434886\n-2.200021 6.158189 -3.187961\n-0.009337 -0.016322 7.545671\nLi Al Si O\n2 2 6 16\ndirect\n0.879843 0.754373 0.715801 Li\n0.120158 0.245627 0.284199 Li\n0.801919 0.147228 0.842069 Al\n0.198081 0.852772 0.157931 Al\n0.289310 0.574065 0.777793 Si\n0.239889 0.173684 0.816404 Si\n0.710690 0.425935 0.222206 Si\n0.366424 0.775292 0.533628 Si\n0.633576 0.224708 0.466371 Si\n0.760111 0.826317 0.183595 Si\n0.842480 0.282032 0.119501 O\n0.457879 0.318860 0.049580 O\n0.542121 0.681140 0.950419 O\n0.193878 0.319594 0.701160 O\n0.806122 0.680406 0.298840 O\n0.157520 0.717968 0.880499 O\n0.269721 0.960345 0.648199 O\n0.626274 0.871872 0.679051 O\n0.957428 0.900505 0.139996 O\n0.042572 0.099496 0.860004 O\n0.373726 0.128128 0.320949 O\n0.717545 0.298383 0.723175 O\n0.265787 0.561879 0.546096 O\n0.734213 0.438122 0.453904 O\n0.730279 0.039655 0.351801 O\n0.282455 0.701618 0.276825 O\n",
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],
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"volume_molar": 7.12160742799268,
"formula_full": "Li2 Al2 Si6 O16",
"formula_reduced": "LiAlSi3O8",
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{
"id": "jvasp-119170",
"created_at": "2022-09-04T14:38:36.144901Z",
"updated_at": "2022-09-04T14:38:36.144927Z",
"structure_string": "Mg1 Cd3 C4 O12\n1.0\n4.765047 -0.012372 9.910251\n2.248938 4.200965 9.910251\n-0.020718 -0.012372 10.996287\nMg Cd C O\n1 3 4 12\ndirect\n0.500000 0.500001 0.499999 Mg\n0.000000 0.000000 0.000000 Cd\n0.754735 0.754736 0.754734 Cd\n0.245265 0.245266 0.245265 Cd\n0.870833 0.870835 0.870832 C\n0.376725 0.376726 0.376725 C\n0.129167 0.129167 0.129167 C\n0.623274 0.623276 0.623273 C\n0.361464 0.889887 0.618532 O\n0.848528 0.374301 0.164101 O\n0.889886 0.618535 0.361463 O\n0.374300 0.164103 0.848527 O\n0.638536 0.110115 0.381466 O\n0.381467 0.638537 0.110113 O\n0.110114 0.381468 0.638535 O\n0.625700 0.835899 0.151471 O\n0.164102 0.848529 0.374300 O\n0.835898 0.151473 0.625699 O\n0.151472 0.625701 0.835897 O\n0.618533 0.361466 0.889885 O\n",
"nsites": 20,
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"elements": [
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"O"
],
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"density": 4.5078163095018065,
"density_atomic": 0.09025231275250419,
"volume": 221.6009694382604,
"volume_molar": 6.672561152548311,
"formula_full": "Mg1 Cd3 C4 O12",
"formula_reduced": "MgCd3(CO3)4",
"formula_anonymous": "AB3C4D12",
"energy_above_hull": 2.858323515,
"spacegroup": 148
},
{
"id": "jvasp-119169",
"created_at": "2022-09-04T14:38:52.111270Z",
"updated_at": "2022-09-04T14:38:52.111295Z",
"structure_string": "Mg2 Ag4 P4 S12\n1.0\n6.336286 -0.016425 0.470331\n-3.200546 5.468574 0.470331\n0.032399 0.056333 13.466802\nMg Ag P S\n2 4 4 12\ndirect\n0.418417 0.581582 0.250000 Mg\n0.581582 0.418416 0.750000 Mg\n0.042286 0.875694 0.364725 Ag\n0.957713 0.124304 0.635275 Ag\n0.124304 0.957713 0.135275 Ag\n0.875695 0.042285 0.864725 Ag\n0.219632 0.719988 0.835294 P\n0.780367 0.280010 0.164706 P\n0.280010 0.780366 0.664706 P\n0.719989 0.219632 0.335294 P\n0.870743 0.428885 0.878289 S\n0.129256 0.571113 0.121710 S\n0.262134 0.038909 0.882172 S\n0.737865 0.961089 0.117828 S\n0.961090 0.737864 0.617827 S\n0.480458 0.646256 0.880877 S\n0.646257 0.480457 0.380877 S\n0.353742 0.519541 0.619123 S\n0.519541 0.353742 0.119123 S\n0.428885 0.870743 0.378289 S\n0.038909 0.262134 0.382172 S\n0.571114 0.129255 0.621710 S\n",
"nsites": 22,
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"elements": [
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"P",
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],
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"density": 3.5264572848650233,
"density_atomic": 0.04725222545493452,
"volume": 465.58653668030684,
"volume_molar": 12.744671181135049,
"formula_full": "Mg2 Ag4 P4 S12",
"formula_reduced": "MgAg2(PS3)2",
"formula_anonymous": "AB2C2D6",
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"spacegroup": 15
},
{
"id": "jvasp-119167",
"created_at": "2022-09-04T14:38:52.101227Z",
"updated_at": "2022-09-04T14:38:52.101245Z",
"structure_string": "Mn2 Fe8 Si6\n1.0\n6.656002 -0.019870 0.000000\n-3.288259 5.787064 0.000000\n-0.000000 -0.000000 4.667486\nMn Fe Si\n2 8 6\ndirect\n0.001783 0.234954 -0.000000 Mn\n0.234954 0.001783 -0.000000 Mn\n0.332100 0.665879 0.250069 Fe\n0.665879 0.332100 0.250069 Fe\n0.665879 0.332100 0.749932 Fe\n0.332100 0.665879 0.749932 Fe\n0.765934 0.765934 -0.000000 Fe\n0.998537 0.761121 0.500000 Fe\n0.761121 0.998537 0.500000 Fe\n0.241486 0.241486 0.500000 Fe\n0.999015 0.602986 -0.000000 Si\n0.602986 0.999015 -0.000000 Si\n0.398639 0.398639 -0.000000 Si\n-0.000577 0.393544 0.500000 Si\n0.393545 -0.000577 0.500000 Si\n0.605321 0.605321 0.500000 Si\n",
"nsites": 16,
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"elements": [
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],
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"density": 6.709017923473854,
"density_atomic": 0.08914613751604597,
"volume": 179.48057477106127,
"volume_molar": 6.755358030981473,
"formula_full": "Mn2 Fe8 Si6",
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"formula_anonymous": "AB3C4",
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"spacegroup": 38
},
{
"id": "jvasp-119166",
"created_at": "2022-09-04T14:38:51.862133Z",
"updated_at": "2022-09-04T14:38:51.862160Z",
"structure_string": "Mo6 Se4 S4\n1.0\n6.576512 -0.087911 -0.203118\n-0.287198 6.550719 -0.231872\n-0.018846 -0.039118 6.588522\nMo Se S\n6 4 4\ndirect\n0.589385 0.458546 0.773615 Mo\n0.452739 0.774308 0.590031 Mo\n0.790727 0.603022 0.447642 Mo\n0.411607 0.546118 0.220755 Mo\n0.543693 0.221317 0.409732 Mo\n0.206669 0.407410 0.550042 Mo\n0.752539 0.379687 0.121364 Se\n0.365812 0.124242 0.750363 Se\n0.800201 0.805665 0.787164 Se\n0.200358 0.197314 0.214384 Se\n0.858573 0.279714 0.606534 S\n0.269708 0.607479 0.870448 S\n0.617761 0.869270 0.272437 S\n0.140219 0.725907 0.385486 S\n",
"nsites": 14,
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"elements": [
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],
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"density": 5.9711004626532365,
"density_atomic": 0.04936780991907321,
"volume": 283.58560006914774,
"volume_molar": 12.198517150896238,
"formula_full": "Mo6 Se4 S4",
"formula_reduced": "Mo3(SeS)2",
"formula_anonymous": "A2B2C3",
"energy_above_hull": 3.906892061904761,
"spacegroup": 1
},
{
"id": "jvasp-119165",
"created_at": "2022-09-04T14:38:53.150753Z",
"updated_at": "2022-09-04T14:38:53.150778Z",
"structure_string": "Na1 Ti6 Se8\n1.0\n9.809399 0.000000 0.000000\n-4.904699 8.495189 0.000000\n-0.000000 -0.000000 3.631415\nNa Ti Se\n1 6 8\ndirect\n0.000000 0.000000 0.499999 Na\n0.128504 0.491887 0.749288 Ti\n0.508113 0.636618 0.749288 Ti\n0.363382 0.871496 0.749288 Ti\n0.871496 0.508113 0.250711 Ti\n0.491887 0.363382 0.250711 Ti\n0.636618 0.128504 0.250711 Ti\n0.666667 0.333333 0.750494 Se\n0.333333 0.666667 0.249505 Se\n0.295646 0.343451 0.751200 Se\n0.656549 0.952195 0.751200 Se\n0.047805 0.704354 0.751200 Se\n0.704354 0.656549 0.248798 Se\n0.343451 0.047805 0.248798 Se\n0.952195 0.295646 0.248798 Se\n",
"nsites": 15,
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"elements": [
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],
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"density": 5.168321826247975,
"density_atomic": 0.04956783272928019,
"volume": 302.61561125587315,
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"formula_full": "Na1 Ti6 Se8",
"formula_reduced": "Na(Ti3Se4)2",
"formula_anonymous": "AB6C8",
"energy_above_hull": 2.683742395555556,
"spacegroup": 147
},
{
"id": "jvasp-119164",
"created_at": "2022-09-04T14:38:36.045830Z",
"updated_at": "2022-09-04T14:38:36.045856Z",
"structure_string": "Mn10 Nb14 N4\n1.0\n7.086300 -0.024917 4.035254\n-4.756530 6.717334 0.000000\n-0.000000 -0.000000 8.070509\nMn Nb N\n10 14 4\ndirect\n0.106713 0.885782 0.196644 Mn\n0.500000 -0.000000 -0.000000 Mn\n0.584531 0.792265 0.813973 Mn\n0.584531 0.792265 0.101495 Mn\n0.893286 0.779068 0.803356 Mn\n0.500000 0.500000 -0.000000 Mn\n0.415468 0.207734 0.186027 Mn\n0.415468 0.207734 0.898505 Mn\n0.106713 0.220931 0.196644 Mn\n0.893286 0.114217 0.803356 Mn\n0.747244 0.183080 0.181157 Nb\n0.000000 0.000000 0.000000 Nb\n0.000000 0.000000 0.500000 Nb\n0.747244 0.183080 0.571599 Nb\n0.747244 0.564162 0.181157 Nb\n0.747244 0.564162 0.571599 Nb\n0.142977 0.571488 0.178512 Nb\n0.252755 0.435837 0.428401 Nb\n0.252755 0.816919 0.428401 Nb\n0.252755 0.435837 0.818843 Nb\n0.252755 0.816919 0.818843 Nb\n0.857022 0.428511 0.821488 Nb\n0.623474 0.811737 0.438262 Nb\n0.376526 0.188262 0.561738 Nb\n-0.000000 0.500000 0.000000 N\n0.500000 -0.000000 0.500000 N\n0.500000 0.500000 0.500000 N\n-0.000000 0.500000 0.500000 N\n",
"nsites": 28,
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"elements": [
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"N"
],
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"density": 8.259604673035811,
"density_atomic": 0.0730673396807283,
"volume": 383.20814911761556,
"volume_molar": 8.241905051304824,
"formula_full": "Mn10 Nb14 N4",
"formula_reduced": "Mn5Nb7N2",
"formula_anonymous": "A2B5C7",
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"spacegroup": 74
},
{
"id": "jvasp-119163",
"created_at": "2022-09-04T14:38:51.770319Z",
"updated_at": "2022-09-04T14:38:51.770346Z",
"structure_string": "Na2 Ca2 Ga2 Si4 O14\n1.0\n7.745355 -0.000000 0.000000\n0.000000 5.069019 0.130716\n0.000000 -0.014432 7.775180\nNa Ca Ga Si O\n2 2 2 4 14\ndirect\n0.661972 0.494153 0.930045 Na\n0.161972 0.505847 0.069956 Na\n0.343322 0.491175 0.595134 Ca\n0.843322 0.508826 0.404866 Ca\n0.499653 0.000942 0.253704 Ga\n-0.000347 0.999058 0.746297 Ga\n0.859646 0.047949 0.112351 Si\n0.359646 0.952051 0.887650 Si\n0.141740 0.057914 0.393677 Si\n0.641739 0.942087 0.606324 Si\n0.828099 0.796731 0.647759 O\n0.328099 0.203269 0.352241 O\n0.184750 0.795870 0.819323 O\n0.684750 0.204131 0.180677 O\n0.902198 0.182362 0.922728 O\n0.402198 0.817639 0.077273 O\n0.352195 0.266230 0.870360 O\n0.573839 0.779145 0.434446 O\n0.642037 0.255867 0.583761 O\n0.142038 0.744133 0.416239 O\n0.510544 0.823178 0.758972 O\n0.852195 0.733771 0.129641 O\n0.073839 0.220855 0.565554 O\n0.010545 0.176823 0.241028 O\n",
"nsites": 24,
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"elements": [
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"Ga",
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],
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"density": 3.274069375012503,
"density_atomic": 0.07861669013999925,
"volume": 305.2786877348972,
"volume_molar": 7.660130119031818,
"formula_full": "Na2 Ca2 Ga2 Si4 O14",
"formula_reduced": "NaCaGaSi2O7",
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"spacegroup": 4
},
{
"id": "jvasp-119162",
"created_at": "2022-09-04T14:38:52.034477Z",
"updated_at": "2022-09-04T14:38:52.034501Z",
"structure_string": "Na4 Sc4 Ti4 O16\n1.0\n3.052769 -0.000000 0.000000\n0.000000 9.322526 0.000000\n-0.000000 -0.000000 10.945995\nNa Sc Ti O\n4 4 4 16\ndirect\n0.500000 0.252258 0.900119 Na\n0.500000 0.752258 0.099881 Na\n-0.000000 0.740168 0.597686 Na\n-0.000000 0.240168 0.402314 Na\n0.500000 0.425154 0.142345 Sc\n0.500000 0.925155 0.857655 Sc\n0.500000 0.421661 0.648636 Sc\n0.500000 0.921661 0.351363 Sc\n-0.000000 0.081670 0.139890 Ti\n-0.000000 0.581670 0.860110 Ti\n-0.000000 0.061589 0.635125 Ti\n-0.000000 0.561590 0.364874 Ti\n0.500000 0.529627 0.967651 O\n0.500000 0.029626 0.032348 O\n-0.000000 0.073225 0.810596 O\n-0.000000 0.573225 0.189404 O\n0.500000 0.923801 0.664861 O\n0.500000 0.423801 0.335138 O\n-0.000000 0.394327 0.779041 O\n0.500000 0.698573 0.399058 O\n0.500000 0.625068 0.743510 O\n0.500000 0.125068 0.256490 O\n-0.000000 0.284953 0.088903 O\n-0.000000 0.784954 0.911096 O\n-0.000000 0.987929 0.466673 O\n0.500000 0.198573 0.600941 O\n-0.000000 0.894327 0.220958 O\n-0.000000 0.487928 0.533327 O\n",
"nsites": 28,
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],
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"formula_full": "Na4 Sc4 Ti4 O16",
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"formula_anonymous": "ABCD4",
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"spacegroup": 26
},
{
"id": "jvasp-119161",
"created_at": "2022-09-04T14:38:35.955969Z",
"updated_at": "2022-09-04T14:38:35.955997Z",
"structure_string": "Na6 Cd7 S10\n1.0\n12.796324 0.013427 4.089141\n12.112430 4.127361 4.089141\n0.013402 0.002228 10.426370\nNa Cd S\n6 7 10\ndirect\n0.707389 0.707390 0.378045 Na\n0.300507 0.300508 0.583186 Na\n0.119687 0.119688 0.249302 Na\n0.892649 0.892650 0.759240 Na\n0.989534 0.989535 0.184374 Na\n0.002843 0.002843 0.818470 Na\n0.350398 0.350398 0.047293 Cd\n0.751019 0.751021 0.900616 Cd\n0.159851 0.159852 0.711904 Cd\n0.608654 0.608655 0.030792 Cd\n0.445629 0.445630 0.476361 Cd\n0.563071 0.563072 0.520892 Cd\n0.846085 0.846087 0.298199 Cd\n0.909766 0.909767 0.050507 S\n0.535751 0.535752 0.290759 S\n0.471675 0.471676 0.693953 S\n0.886959 0.886960 0.486807 S\n0.122572 0.122573 0.510092 S\n0.683676 0.683677 0.126940 S\n0.314476 0.314477 0.848729 S\n0.287866 0.287866 0.303330 S\n0.720098 0.720100 0.682136 S\n0.081029 0.081030 0.931075 S\n",
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],
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{
"id": "jvasp-119160",
"created_at": "2022-09-04T14:38:35.907152Z",
"updated_at": "2022-09-04T14:38:35.907162Z",
"structure_string": "Nb5 V3 S20\n1.0\n8.537149 -0.043933 4.116578\n5.938166 6.133762 4.116578\n-0.052097 -0.021918 10.138527\nNb V S\n5 3 20\ndirect\n0.330459 0.834455 0.862046 Nb\n0.834456 0.330459 0.862046 Nb\n0.166051 0.166051 0.140498 Nb\n0.666308 0.666308 0.141474 Nb\n0.801642 0.801642 0.592115 Nb\n0.304027 0.304027 0.592242 V\n0.694092 0.204089 0.403648 V\n0.204090 0.694092 0.403648 V\n0.979679 0.478210 0.253212 S\n0.310837 0.809767 0.137832 S\n0.809767 0.310837 0.137832 S\n0.959717 0.442069 0.587760 S\n0.686855 0.686854 0.869173 S\n0.442070 0.959717 0.587760 S\n0.478211 0.979679 0.253212 S\n0.189408 0.189408 0.863277 S\n0.521759 0.521759 0.747600 S\n0.616561 0.133099 0.662080 S\n0.883885 0.883884 0.326421 S\n0.378645 0.378645 0.336452 S\n0.046146 0.046146 0.411007 S\n0.133100 0.616561 0.662080 S\n0.036402 0.536494 0.022545 S\n0.536494 0.036402 0.022545 S\n0.462360 0.462360 0.978175 S\n0.961634 0.961633 0.980790 S\n0.019001 0.019000 0.749946 S\n0.546350 0.546350 0.412595 S\n",
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"formula_full": "Nb5 V3 S20",
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},
{
"id": "jvasp-119159",
"created_at": "2022-09-04T14:38:53.141967Z",
"updated_at": "2022-09-04T14:38:53.141997Z",
"structure_string": "Nb4 H3 S8\n1.0\n3.355898 -0.000000 0.000000\n-1.677949 2.906293 0.000000\n-0.000000 -0.000000 25.287344\nNb H S\n4 3 8\ndirect\n0.666667 0.333333 -0.000000 Nb\n0.666667 0.333333 0.500000 Nb\n0.333333 0.666666 0.248404 Nb\n0.333333 0.666666 0.751596 Nb\n0.000000 0.000000 0.500000 H\n0.000000 0.000000 0.248326 H\n0.000000 0.000000 0.751674 H\n0.666667 0.333333 0.313889 S\n0.666667 0.333333 0.817091 S\n0.333333 0.666666 0.937655 S\n0.333333 0.666666 0.434513 S\n0.333333 0.666666 0.062345 S\n0.333333 0.666666 0.565487 S\n0.666667 0.333333 0.182909 S\n0.666667 0.333333 0.686111 S\n",
"nsites": 15,
"nelements": 3,
"elements": [
"Nb",
"H",
"S"
],
"chemical_system": "H-Nb-S",
"density": 4.249556687174255,
"density_atomic": 0.06081908671278259,
"volume": 246.63310172409066,
"volume_molar": 9.901728364385816,
"formula_full": "Nb4 H3 S8",
"formula_reduced": "Nb4H3S8",
"formula_anonymous": "A3B4C8",
"energy_above_hull": 3.651268506666667,
"spacegroup": 187
}
]
}