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{
"id": "jvasp-49301",
"created_at": "2022-09-04T14:38:36.103842Z",
"updated_at": "2022-09-04T14:38:36.103862Z",
"structure_string": "Rh8 S12\n1.0\n6.045458 0.000000 0.000000\n0.000000 6.191825 0.000000\n0.000000 0.000000 8.556326\nRh S\n8 12\ndirect\n0.751425 0.032411 0.392995 Rh\n0.751425 0.467589 0.607006 Rh\n0.748575 0.532412 0.107006 Rh\n0.748575 0.967589 0.892995 Rh\n0.248575 0.967589 0.607006 Rh\n0.248575 0.532412 0.392995 Rh\n0.251425 0.467589 0.892995 Rh\n0.251425 0.032411 0.107006 Rh\n0.390663 0.106435 0.848420 S\n0.390663 0.393565 0.151581 S\n0.609337 0.606436 0.848420 S\n0.609337 0.893566 0.151581 S\n0.890664 0.106435 0.651581 S\n0.047629 0.750001 0.000000 S\n0.952371 0.250000 0.000000 S\n0.547630 0.750001 0.500000 S\n0.109337 0.893566 0.348420 S\n0.452371 0.250000 0.500000 S\n0.890664 0.393565 0.348420 S\n0.109337 0.606436 0.651581 S\n",
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{
"id": "jvasp-112670",
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"updated_at": "2022-09-04T14:38:43.230686Z",
"structure_string": "La2 Mn4 Bi2 O12\n1.0\n5.508252 0.000041 -0.000080\n0.000103 5.609227 0.000004\n0.000120 0.000004 7.815631\nLa Mn Bi O\n2 4 2 12\ndirect\n0.492629 0.459394 0.749999 La\n0.007449 0.959560 0.749999 La\n0.002402 0.499631 0.001264 Mn\n0.497592 -0.000411 0.498730 Mn\n0.002401 0.499631 0.498736 Mn\n0.497592 -0.000411 0.001269 Mn\n0.509205 0.550486 0.250000 Bi\n0.990723 0.050497 0.250000 Bi\n0.085417 0.475426 0.250001 O\n0.414551 0.975391 0.249999 O\n0.211331 0.210047 0.540086 O\n0.288686 0.710030 0.959899 O\n0.790726 0.791114 0.041238 O\n0.211332 0.210044 0.959914 O\n0.790727 0.791112 0.458761 O\n0.709270 0.291095 0.041226 O\n0.571033 0.013113 0.750001 O\n0.288683 0.710029 0.540100 O\n0.709273 0.291097 0.458773 O\n0.928971 0.513126 0.749998 O\n",
"nsites": 20,
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"density_atomic": 0.082822651915919,
"volume": 241.47983114938006,
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"formula_full": "La2 Mn4 Bi2 O12",
"formula_reduced": "LaMn2BiO6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 26
},
{
"id": "jvasp-113089",
"created_at": "2022-09-04T14:38:44.497614Z",
"updated_at": "2022-09-04T14:38:44.497649Z",
"structure_string": "La4 Ti2 Cu2 O12\n1.0\n5.722880 0.000000 0.000000\n-0.000000 4.548112 3.259885\n-0.000000 0.005603 9.574178\nLa Ti Cu O\n4 2 2 12\ndirect\n0.547448 0.741972 0.749519 La\n0.047448 0.258026 0.750482 La\n0.452552 0.258026 0.250482 La\n0.952552 0.741973 0.249518 La\n0.500000 0.499999 0.500000 Ti\n0.000000 0.500000 -0.000000 Ti\n0.500000 0.000000 -0.000000 Cu\n-0.000000 -0.000000 0.500000 Cu\n0.694233 0.260004 0.457401 O\n0.194233 0.739995 0.042599 O\n0.716954 0.649630 0.044534 O\n0.216954 0.350369 0.455466 O\n0.305767 0.739995 0.542599 O\n0.477412 0.171257 0.746497 O\n0.522588 0.828742 0.253503 O\n0.022588 0.171257 0.246497 O\n0.783047 0.649629 0.544534 O\n0.977412 0.828742 0.753503 O\n0.805767 0.260004 0.957401 O\n0.283046 0.350369 0.955466 O\n",
"nsites": 20,
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"elements": [
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"O"
],
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"density": 6.469236232970303,
"density_atomic": 0.08029063913129154,
"volume": 249.0950404230302,
"volume_molar": 7.500426980226889,
"formula_full": "La4 Ti2 Cu2 O12",
"formula_reduced": "La2TiCuO6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 14
},
{
"id": "jvasp-55801",
"created_at": "2022-09-04T14:38:32.596954Z",
"updated_at": "2022-09-04T14:38:32.596987Z",
"structure_string": "Mn4 Se4 O12\n1.0\n5.190947 -0.000000 0.000000\n0.000000 6.061238 0.000000\n0.000000 0.000000 7.866790\nMn Se O\n4 4 12\ndirect\n0.500000 0.000000 0.000000 Mn\n0.000000 0.500000 0.000000 Mn\n0.000000 0.500000 0.500000 Mn\n0.500000 0.000000 0.500000 Mn\n0.982991 0.019980 0.250000 Se\n0.482991 0.480020 0.750000 Se\n0.517010 0.519981 0.250000 Se\n0.017010 0.980020 0.750000 Se\n0.813733 0.425296 0.750000 O\n0.313732 0.074704 0.250000 O\n0.864644 0.181683 0.080891 O\n0.364644 0.318317 0.919109 O\n0.635357 0.681683 0.419109 O\n0.364644 0.318317 0.580891 O\n0.135357 0.818318 0.919109 O\n0.635357 0.681683 0.080891 O\n0.186268 0.574704 0.250000 O\n0.864644 0.181683 0.419109 O\n0.135357 0.818318 0.580891 O\n0.686268 0.925296 0.750000 O\n",
"nsites": 20,
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"density_atomic": 0.08080244579988548,
"volume": 247.51726017714608,
"volume_molar": 7.452918906581583,
"formula_full": "Mn4 Se4 O12",
"formula_reduced": "MnSeO3",
"formula_anonymous": "ABC3",
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"spacegroup": 62
},
{
"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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"O"
],
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"density": 3.7755197787011814,
"density_atomic": 0.0844089352665796,
"volume": 236.9417400756942,
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"formula_full": "K1 Fe4 Si3 O12",
"formula_reduced": "KFe4(SiO4)3",
"formula_anonymous": "AB3C4D12",
"energy_above_hull": 3.12895589,
"spacegroup": 1
},
{
"id": "jvasp-116723",
"created_at": "2022-09-04T14:38:43.213231Z",
"updated_at": "2022-09-04T14:38:43.213252Z",
"structure_string": "Al5 Ag15\n1.0\n6.995451 0.001317 -0.028934\n-0.029058 6.995391 -0.028934\n0.001311 0.001317 6.995510\nAl Ag\n5 15\ndirect\n0.690817 0.690818 0.690818 Al\n0.193148 0.317178 0.803302 Al\n0.317177 0.803302 0.193149 Al\n0.803302 0.193149 0.317178 Al\n0.058250 0.058250 0.058250 Al\n0.565992 0.934791 0.439441 Ag\n0.360312 0.961286 0.801334 Ag\n0.297944 0.630607 0.544219 Ag\n0.039651 0.701204 0.880874 Ag\n0.880874 0.039652 0.701204 Ag\n0.801333 0.360315 0.961286 Ag\n0.701204 0.880874 0.039652 Ag\n0.630606 0.544219 0.297945 Ag\n0.934790 0.439441 0.565993 Ag\n0.961285 0.801334 0.360315 Ag\n0.129015 0.450733 0.199904 Ag\n0.199904 0.129015 0.450733 Ag\n0.450732 0.199904 0.129015 Ag\n0.544218 0.297945 0.630607 Ag\n0.439440 0.565993 0.934791 Ag\n",
"nsites": 20,
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"elements": [
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],
"chemical_system": "Ag-Al",
"density": 8.502873783893802,
"density_atomic": 0.05842273515239067,
"volume": 342.33248319907864,
"volume_molar": 10.307872002725935,
"formula_full": "Al5 Ag15",
"formula_reduced": "AlAg3",
"formula_anonymous": "AB3",
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"spacegroup": 146
},
{
"id": "jvasp-119340",
"created_at": "2022-09-04T14:38:47.316812Z",
"updated_at": "2022-09-04T14:38:47.316833Z",
"structure_string": "Li6 Mn2 O1 F11\n1.0\n4.793635 -0.018756 1.429154\n-2.699124 4.696473 0.357818\n0.020839 0.029325 8.685617\nLi Mn O F\n6 2 1 11\ndirect\n0.144891 0.341960 0.060050 Li\n0.363016 0.407451 0.689086 Li\n0.633111 0.604285 0.336971 Li\n0.866020 0.145173 0.412078 Li\n0.824564 0.617225 0.930250 Li\n0.637690 0.132251 0.818812 Li\n0.164231 0.897561 0.568607 Mn\n0.335513 0.851887 0.180454 Mn\n0.410587 0.874721 0.374535 O\n0.553305 0.113421 0.614010 F\n0.453602 0.374690 0.874548 F\n0.727998 0.195241 0.043501 F\n0.767575 0.724412 0.530383 F\n0.073734 0.024961 0.218710 F\n0.243533 0.268685 0.470271 F\n0.554114 0.636057 0.135034 F\n0.076386 0.554236 0.705579 F\n0.945273 0.480748 0.278802 F\n0.254541 0.782756 0.980720 F\n0.952662 0.966700 0.768336 F\n",
"nsites": 20,
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"elements": [
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],
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"density": 3.209480827257829,
"density_atomic": 0.1026706178676897,
"volume": 194.7976978747098,
"volume_molar": 5.865495781627276,
"formula_full": "Li6 Mn2 O1 F11",
"formula_reduced": "Li6Mn2OF11",
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"spacegroup": 5
},
{
"id": "jvasp-116494",
"created_at": "2022-09-04T14:38:43.381205Z",
"updated_at": "2022-09-04T14:38:43.381225Z",
"structure_string": "Mn4 B16\n1.0\n5.344391 0.000000 0.000000\n-0.000000 4.955090 2.305210\n-0.000000 0.014579 5.493928\nMn B\n4 16\ndirect\n0.999776 0.729482 0.276348 Mn\n0.499776 0.270518 0.223653 Mn\n0.000224 0.270518 0.723653 Mn\n0.500224 0.729482 0.776348 Mn\n0.631287 0.162227 0.658254 B\n0.131287 0.837774 0.841746 B\n0.368433 0.329862 0.826323 B\n0.868433 0.670139 0.673678 B\n0.631567 0.670139 0.173678 B\n0.131567 0.329861 0.326323 B\n0.314485 0.636042 0.138004 B\n0.685514 0.363958 0.861997 B\n0.868713 0.162226 0.158254 B\n0.185514 0.636043 0.638004 B\n0.320290 0.130759 0.627501 B\n0.820290 0.869241 0.872499 B\n0.679710 0.869241 0.372499 B\n0.179710 0.130759 0.127501 B\n0.814485 0.363958 0.361996 B\n0.368713 0.837774 0.341746 B\n",
"nsites": 20,
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],
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"density": 4.487917979552076,
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"volume": 145.31025041366837,
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"formula_full": "Mn4 B16",
"formula_reduced": "MnB4",
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"spacegroup": 14
},
{
"id": "jvasp-117071",
"created_at": "2022-09-04T14:38:48.306735Z",
"updated_at": "2022-09-04T14:38:48.306768Z",
"structure_string": "Li2 Mn4 Ni2 O12\n1.0\n4.944299 0.006243 -0.400146\n-2.513527 4.257628 0.400535\n-0.180573 0.102841 10.060659\nLi Mn Ni O\n2 4 2 12\ndirect\n0.354182 0.854278 0.249992 Li\n0.645818 0.145722 0.750007 Li\n0.166355 0.834264 0.504826 Mn\n0.334264 0.666356 0.995180 Mn\n0.665735 0.333643 0.004819 Mn\n0.833644 0.165735 0.495173 Mn\n0.499999 0.500000 0.500000 Ni\n0.000002 -0.000000 0.000000 Ni\n0.179169 0.158243 0.597087 O\n0.658268 0.679208 0.902911 O\n0.980346 0.341727 0.901351 O\n0.019654 0.658273 0.098647 O\n0.820830 0.841756 0.402912 O\n0.653764 0.981315 0.103298 O\n0.841702 0.480311 0.598648 O\n0.346236 0.018685 0.896700 O\n0.341731 0.320791 0.097086 O\n0.518662 0.846196 0.603295 O\n0.481337 0.153803 0.396704 O\n0.158298 0.519688 0.401351 O\n",
"nsites": 20,
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"elements": [
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],
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"density": 4.262603637978958,
"density_atomic": 0.09454640035421703,
"volume": 211.53634538248122,
"volume_molar": 6.3695082387463895,
"formula_full": "Li2 Mn4 Ni2 O12",
"formula_reduced": "LiMn2NiO6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 15
},
{
"id": "jvasp-19359",
"created_at": "2022-09-04T14:38:31.867284Z",
"updated_at": "2022-09-04T14:38:31.867313Z",
"structure_string": "Zn4 Ag2 Sb2 O12\n1.0\n0.000000 5.458489 -0.020605\n7.723585 0.000000 0.000000\n0.000000 -0.707754 -5.497285\nZn Ag Sb O\n4 2 2 12\ndirect\n0.542906 0.250000 0.511712 Zn\n0.457095 0.750000 0.488290 Zn\n0.016042 0.250000 0.058805 Zn\n0.983959 0.750000 0.941196 Zn\n0.000000 0.500000 0.500000 Ag\n0.000000 0.000000 0.500000 Ag\n0.500000 0.500000 0.000000 Sb\n0.500000 0.000000 0.000000 Sb\n0.343241 0.437030 0.659773 O\n0.891547 0.250000 0.399327 O\n0.656760 0.937031 0.340228 O\n0.603660 0.750000 0.874101 O\n0.800489 0.074110 0.878689 O\n0.199512 0.925890 0.121313 O\n0.800489 0.425890 0.878689 O\n0.343241 0.062970 0.659773 O\n0.396342 0.250000 0.125901 O\n0.656760 0.562970 0.340228 O\n0.199512 0.574111 0.121313 O\n0.108454 0.750000 0.600675 O\n",
"nsites": 20,
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"elements": [
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],
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"density": 6.537544016101038,
"density_atomic": 0.0862540225282688,
"volume": 231.87324386460028,
"volume_molar": 6.9818665651521465,
"formula_full": "Zn4 Ag2 Sb2 O12",
"formula_reduced": "Zn2AgSbO6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 1.4044405160000002,
"spacegroup": 11
},
{
"id": "jvasp-14242",
"created_at": "2022-09-04T14:38:32.620959Z",
"updated_at": "2022-09-04T14:38:32.620982Z",
"structure_string": "K4 Au4 I12\n1.0\n0.000000 7.175587 0.023082\n9.335518 0.000000 0.000000\n0.000000 -6.699783 -11.458743\nK Au I\n4 4 12\ndirect\n0.182096 0.119475 0.747814 K\n0.817904 0.619475 0.752185 K\n0.817904 0.880525 0.252186 K\n0.182096 0.380525 0.247814 K\n0.500000 0.500000 0.000000 Au\n0.500000 0.000000 0.500000 Au\n0.000000 0.500000 0.500000 Au\n0.000000 0.000000 0.000000 Au\n0.839515 0.662027 0.035648 I\n0.160486 0.162027 0.464352 I\n0.348063 0.504732 0.764889 I\n0.651938 0.004732 0.735111 I\n0.651938 0.495268 0.235111 I\n0.265578 0.654539 0.462042 I\n0.734423 0.345461 0.537958 I\n0.265578 0.845462 0.962042 I\n0.839515 0.837974 0.535648 I\n0.734423 0.154539 0.037958 I\n0.348063 0.995268 0.264889 I\n0.160486 0.337974 0.964351 I\n",
"nsites": 20,
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"elements": [
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],
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"density": 5.347156686265777,
"density_atomic": 0.026104461958197264,
"volume": 766.1525463358438,
"volume_molar": 23.069392388334368,
"formula_full": "K4 Au4 I12",
"formula_reduced": "KAuI3",
"formula_anonymous": "ABC3",
"energy_above_hull": 0.0,
"spacegroup": 14
},
{
"id": "jvasp-117199",
"created_at": "2022-09-04T14:38:43.660875Z",
"updated_at": "2022-09-04T14:38:43.660896Z",
"structure_string": "Na2 Eu2 Ti4 O12\n1.0\n5.395436 -0.000000 0.000000\n0.000000 5.491934 0.000000\n-0.000000 -0.000000 7.694746\nNa Eu Ti O\n2 2 4 12\ndirect\n0.499044 0.775851 0.500000 Na\n0.999044 0.224148 -0.000000 Na\n0.008380 0.297658 0.500000 Eu\n0.508381 0.702341 -0.000000 Eu\n0.508587 0.240968 0.751683 Ti\n0.008587 0.759031 0.251683 Ti\n0.508587 0.240968 0.248317 Ti\n0.008587 0.759031 0.748317 Ti\n0.783756 0.461400 0.217079 O\n0.700975 0.953346 0.788963 O\n0.783756 0.461400 0.782922 O\n0.700975 0.953346 0.211038 O\n0.200975 0.046654 0.288962 O\n0.933074 0.735090 0.500000 O\n0.072869 0.767729 -0.000000 O\n0.433074 0.264909 -0.000000 O\n0.283755 0.538599 0.282922 O\n0.572870 0.232270 0.500000 O\n0.283755 0.538599 0.717079 O\n0.200975 0.046654 0.711038 O\n",
"nsites": 20,
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"elements": [
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"Eu",
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"O"
],
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"density": 5.341031146036388,
"density_atomic": 0.08771701663381554,
"volume": 228.0059305196417,
"volume_molar": 6.865419038520312,
"formula_full": "Na2 Eu2 Ti4 O12",
"formula_reduced": "NaEuTi2O6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 31
}
]
}