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{
"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",
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{
"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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"Nb",
"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",
"energy_above_hull": 6.144735607635468,
"spacegroup": 74
},
{
"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,
"volume_molar": 12.149292047708725,
"formula_full": "Na1 Ti6 Se8",
"formula_reduced": "Na(Ti3Se4)2",
"formula_anonymous": "AB6C8",
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"spacegroup": 147
},
{
"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",
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},
{
"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,
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"formula_full": "Mn2 Fe8 Si6",
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"formula_anonymous": "AB3C4",
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"spacegroup": 38
},
{
"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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],
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"density": 3.5264572848650233,
"density_atomic": 0.04725222545493452,
"volume": 465.58653668030684,
"volume_molar": 12.744671181135049,
"formula_full": "Mg2 Ag4 P4 S12",
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"formula_anonymous": "AB2C2D6",
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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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],
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"volume": 221.6009694382604,
"volume_molar": 6.672561152548311,
"formula_full": "Mg1 Cd3 C4 O12",
"formula_reduced": "MgCd3(CO3)4",
"formula_anonymous": "AB3C4D12",
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"spacegroup": 148
},
{
"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",
"nsites": 26,
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"elements": [
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],
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"density": 2.659017655386426,
"density_atomic": 0.08456153783946246,
"volume": 307.46839123668985,
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"formula_full": "Li2 Al2 Si6 O16",
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"spacegroup": 2
},
{
"id": "jvasp-119173",
"created_at": "2022-09-04T14:38:52.728927Z",
"updated_at": "2022-09-04T14:38:52.728937Z",
"structure_string": "Li2 La3 Nd1 Sb2 O12\n1.0\n5.614473 0.000700 -0.041853\n-0.015657 5.790295 -0.000422\n-0.006631 0.000254 7.976423\nLi La Nd Sb O\n2 3 1 2 12\ndirect\n0.502926 0.999391 0.497760 Li\n0.997613 0.497054 0.002012 Li\n0.512494 0.551436 0.749359 La\n0.988882 0.049080 0.749735 La\n0.487119 0.448802 0.251373 La\n0.015125 0.942111 0.247590 Nd\n0.998140 0.498954 0.498427 Sb\n0.501873 0.001012 0.001859 Sb\n0.305709 0.717554 0.053363 O\n0.807073 0.785374 0.549261 O\n0.789805 0.806684 0.955636 O\n0.284368 0.697539 0.451905 O\n0.212238 0.192678 0.050469 O\n0.409587 0.972042 0.758428 O\n0.602126 0.029789 0.243270 O\n0.091649 0.470512 0.741635 O\n0.186457 0.211618 0.446707 O\n0.907335 0.533446 0.255988 O\n0.708007 0.306924 0.545508 O\n0.691465 0.288002 0.949717 O\n",
"nsites": 20,
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"elements": [
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],
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"density": 6.470040534964601,
"density_atomic": 0.07712846250654753,
"volume": 259.30764532356875,
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"formula_full": "Li2 La3 Nd1 Sb2 O12",
"formula_reduced": "Li2La3Nd(SbO6)2",
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},
{
"id": "jvasp-119174",
"created_at": "2022-09-04T14:38:44.543023Z",
"updated_at": "2022-09-04T14:38:44.543057Z",
"structure_string": "La3 Y1 Sc4 O12\n1.0\n8.068653 -0.000000 0.000000\n0.000000 5.625440 0.015429\n-0.000000 -0.009880 5.807063\nLa Y Sc O\n3 1 4 12\ndirect\n-0.000000 0.990193 0.048873 La\n0.500000 0.489470 0.455979 La\n0.500000 0.014026 0.948943 La\n-0.000000 0.519041 0.559993 Y\n0.246735 0.498786 0.002485 Sc\n0.754447 0.002268 0.500036 Sc\n0.753264 0.498786 0.002485 Sc\n0.245552 0.002268 0.500036 Sc\n0.814477 0.692240 0.307853 O\n0.191876 0.793268 0.792981 O\n0.185523 0.692240 0.307853 O\n0.808123 0.793268 0.792981 O\n0.696006 0.297203 0.704227 O\n-0.000000 0.130129 0.465106 O\n0.500000 0.903168 0.529183 O\n0.500000 0.598995 0.037145 O\n0.700757 0.194196 0.197084 O\n-0.000000 0.399057 0.945440 O\n0.299243 0.194196 0.197084 O\n0.303994 0.297203 0.704227 O\n",
"nsites": 20,
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"elements": [
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],
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"density_atomic": 0.07587765418111658,
"volume": 263.5822129168739,
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"formula_full": "La3 Y1 Sc4 O12",
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},
{
"id": "jvasp-119177",
"created_at": "2022-09-04T14:38:36.253946Z",
"updated_at": "2022-09-04T14:38:36.253961Z",
"structure_string": "K1 Fe4 Si3 O12\n1.0\n5.210468 -0.020180 -0.468415\n-2.683587 4.502681 -0.403539\n0.100037 0.126158 10.095565\nK Fe Si O\n1 4 3 12\ndirect\n0.501715 0.512238 0.008407 K\n0.990153 0.986422 0.497829 Fe\n0.657104 0.345286 0.496158 Fe\n0.380869 0.660778 0.510434 Fe\n0.091119 0.766286 0.777513 Fe\n0.770188 0.105090 0.782844 Si\n0.899991 0.241732 0.228859 Si\n0.234399 0.911684 0.228468 Si\n0.727162 0.060315 0.610405 O\n0.010844 0.689205 0.586951 O\n0.652346 0.631362 0.390490 O\n0.351832 0.320748 0.588129 O\n0.548015 0.053874 0.164088 O\n0.053180 0.063367 0.166263 O\n0.471825 0.835055 0.828396 O\n0.813697 0.422205 0.840632 O\n0.947277 0.281876 0.391862 O\n0.056970 0.085951 0.841555 O\n0.046264 0.559596 0.168991 O\n0.295055 0.966936 0.391715 O\n",
"nsites": 20,
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"elements": [
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],
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"density": 3.7755197787011814,
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"volume": 236.9417400756942,
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"formula_full": "K1 Fe4 Si3 O12",
"formula_reduced": "KFe4(SiO4)3",
"formula_anonymous": "AB3C4D12",
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"spacegroup": 1
},
{
"id": "jvasp-119178",
"created_at": "2022-09-04T14:38:48.893103Z",
"updated_at": "2022-09-04T14:38:48.893122Z",
"structure_string": "K1 Ba3 Fe8 As8\n1.0\n6.700412 -0.029611 1.983629\n-2.253687 7.552011 3.848523\n-0.023953 0.071375 7.848937\nK Ba Fe As\n1 3 8 8\ndirect\n0.000000 0.000000 0.000000 K\n-0.000033 0.492054 0.753915 Ba\n0.000000 0.000000 0.500000 Ba\n0.000033 0.507946 0.246085 Ba\n0.499648 0.874645 0.937406 Fe\n0.500491 0.874757 0.437831 Fe\n0.499313 0.375051 0.687642 Fe\n0.500142 0.375403 0.187258 Fe\n0.500352 0.125355 0.062594 Fe\n0.499858 0.624598 0.812742 Fe\n0.500687 0.624950 0.312358 Fe\n0.499509 0.125244 0.562169 Fe\n0.694115 0.173402 0.240140 As\n0.305714 0.326510 0.509955 As\n0.305770 0.325970 0.010929 As\n0.307281 0.826977 0.260047 As\n0.305885 0.826598 0.759860 As\n0.694286 0.673490 0.490045 As\n0.694230 0.674031 0.989071 As\n0.692719 0.173024 0.739953 As\n",
"nsites": 20,
"nelements": 4,
"elements": [
"K",
"Ba",
"Fe",
"As"
],
"chemical_system": "As-Ba-Fe-K",
"density": 6.296566420148849,
"density_atomic": 0.05065255523907348,
"volume": 394.84681287257075,
"volume_molar": 11.889115428780006,
"formula_full": "K1 Ba3 Fe8 As8",
"formula_reduced": "KBa3(FeAs)8",
"formula_anonymous": "AB3C8D8",
"energy_above_hull": 2.7773976955,
"spacegroup": 2
}
]
}