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{
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"results": [
{
"id": "jvasp-104619",
"created_at": "2022-09-04T14:37:09.872459Z",
"updated_at": "2022-09-04T14:37:09.872478Z",
"structure_string": "Sr2 La6\n1.0\n7.738227 -0.000000 0.000000\n-3.869113 6.701502 0.000000\n0.000000 -0.000000 6.103674\nSr La\n2 6\ndirect\n0.333334 0.666666 0.749999 Sr\n0.666667 0.333333 0.250000 Sr\n0.160803 0.321606 0.250000 La\n0.678394 0.839197 0.250000 La\n0.160803 0.839197 0.250000 La\n0.839198 0.678393 0.749999 La\n0.321607 0.160803 0.749999 La\n0.839198 0.160803 0.749999 La\n",
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"elements": [
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{
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"created_at": "2022-09-04T14:37:34.325920Z",
"updated_at": "2022-09-04T14:37:34.325944Z",
"structure_string": "Yb4 Mn2 S8\n1.0\n6.624928 -0.000000 3.824904\n2.208310 6.246042 3.824904\n-0.000000 -0.000000 7.649808\nYb Mn S\n4 2 8\ndirect\n0.500000 0.500000 -0.000001 Yb\n0.500000 0.500000 0.500000 Yb\n0.000000 0.500000 0.500000 Yb\n0.500000 0.000000 0.500000 Yb\n0.875000 0.875000 0.874999 Mn\n0.125000 0.125000 0.125000 Mn\n0.756727 0.756726 0.756726 S\n0.243274 0.243274 0.770179 S\n0.243274 0.770179 0.243273 S\n0.770180 0.243274 0.243273 S\n0.756726 0.229820 0.756726 S\n0.229821 0.756726 0.756726 S\n0.243274 0.243274 0.243274 S\n0.756727 0.756726 0.229820 S\n",
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"spacegroup": 227
},
{
"id": "jvasp-57362",
"created_at": "2022-09-04T14:37:44.293704Z",
"updated_at": "2022-09-04T14:37:44.293728Z",
"structure_string": "Li2 Ga2 Mo4 O16\n1.0\n6.765386 -0.037497 0.035397\n-1.851125 6.912893 0.005432\n-2.572342 -0.813642 6.763288\nLi Ga Mo O\n2 2 4 16\ndirect\n0.227977 0.552478 0.748058 Li\n0.772025 0.447522 0.251943 Li\n0.401528 0.099438 0.318931 Ga\n0.598474 0.900561 0.681069 Ga\n0.822239 0.963956 0.220413 Mo\n0.177763 0.036043 0.779587 Mo\n0.668798 0.425140 0.711419 Mo\n0.331204 0.574859 0.288581 Mo\n0.314645 0.869079 0.728730 O\n0.908946 0.519146 0.667928 O\n0.091055 0.480854 0.332072 O\n0.885956 0.950489 0.645900 O\n0.519155 0.617204 0.651401 O\n0.114047 0.049511 0.354101 O\n0.480847 0.382796 0.348599 O\n0.685356 0.130921 0.271270 O\n0.284380 0.276083 0.738946 O\n0.582579 0.159164 0.613919 O\n0.417423 0.840836 0.386081 O\n0.251849 0.572150 0.036915 O\n0.765448 0.957231 0.963152 O\n0.234553 0.042769 0.036848 O\n0.715621 0.723915 0.261055 O\n0.748153 0.427850 0.963085 O\n",
"nsites": 24,
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"elements": [
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"Ga",
"Mo",
"O"
],
"chemical_system": "Ga-Li-Mo-O",
"density": 4.160259394127857,
"density_atomic": 0.07581697147179887,
"volume": 316.55181596019196,
"volume_molar": 7.94299830644121,
"formula_full": "Li2 Ga2 Mo4 O16",
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"formula_anonymous": "ABC2D8",
"energy_above_hull": 3.0241101770833336,
"spacegroup": 2
},
{
"id": "jvasp-98683",
"created_at": "2022-09-04T14:36:02.770363Z",
"updated_at": "2022-09-04T14:36:02.770390Z",
"structure_string": "La2 Tm2 Ge8 Ir4\n1.0\n4.244980 -0.000000 -0.999368\n-0.982770 7.825421 -4.174480\n0.003782 -0.002869 9.531376\nLa Tm Ge Ir\n2 2 8 4\ndirect\n0.000000 0.261048 0.000000 La\n1.000000 0.738951 1.000000 La\n0.793572 0.293572 0.587144 Tm\n0.206428 0.706428 0.412856 Tm\n0.201206 0.050096 0.402413 Ge\n0.798793 0.949904 0.597587 Ge\n0.798793 0.647683 0.597587 Ge\n0.201206 0.352317 0.402413 Ge\n0.421891 0.921892 0.843783 Ge\n0.419893 0.419893 0.839786 Ge\n0.578108 0.078108 0.156217 Ge\n0.580107 0.580107 0.160214 Ge\n0.649035 0.396982 0.298069 Ir\n0.350965 0.603018 0.701931 Ir\n0.649034 0.901087 0.298069 Ir\n0.350965 0.098913 0.701931 Ir\n",
"nsites": 16,
"nelements": 4,
"elements": [
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"Tm",
"Ge",
"Ir"
],
"chemical_system": "Ge-Ir-La-Tm",
"density": 10.309870110898085,
"density_atomic": 0.050537534730475404,
"volume": 316.59636912109994,
"volume_molar": 11.916174368451133,
"formula_full": "La2 Tm2 Ge8 Ir4",
"formula_reduced": "LaTm(Ge2Ir)2",
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"spacegroup": 71
},
{
"id": "jvasp-3816",
"created_at": "2022-09-04T14:36:03.177458Z",
"updated_at": "2022-09-04T14:36:03.177490Z",
"structure_string": "P2 I6\n1.0\n3.544325 -6.138951 0.000000\n3.544325 6.138951 0.000000\n0.000000 0.000000 7.275373\nP I\n2 6\ndirect\n0.666668 0.333334 0.646689 P\n0.333334 0.666668 0.146689 P\n0.336458 0.313334 0.499770 I\n0.663543 0.686667 -0.000230 I\n0.313335 0.976877 -0.000230 I\n0.976877 0.663544 0.499770 I\n0.686667 0.023124 0.499770 I\n0.023124 0.336458 -0.000230 I\n",
"nsites": 8,
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"elements": [
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"I"
],
"chemical_system": "I-P",
"density": 4.318505362733167,
"density_atomic": 0.0252683580591929,
"volume": 316.60149746411855,
"volume_molar": 23.83273478194631,
"formula_full": "P2 I6",
"formula_reduced": "PI3",
"formula_anonymous": "AB3",
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"spacegroup": 173
},
{
"id": "jvasp-21563",
"created_at": "2022-09-04T14:38:33.067105Z",
"updated_at": "2022-09-04T14:38:33.067140Z",
"structure_string": "Pr6 Ir2 O14\n1.0\n6.701966 -0.020303 -0.000000\n-2.503010 6.217048 -0.000000\n-0.000000 0.000000 7.609635\nPr Ir O\n6 2 14\ndirect\n0.531698 0.089395 0.250000 Pr\n0.468303 0.910606 0.750000 Pr\n0.089395 0.531698 0.250000 Pr\n0.910606 0.468303 0.750000 Pr\n0.000000 0.000000 0.500000 Pr\n0.000000 0.000000 0.000000 Pr\n0.500001 0.500000 0.500000 Ir\n0.500001 0.500000 0.000000 Ir\n0.440437 0.188953 0.541602 O\n0.559564 0.811048 0.041602 O\n0.811048 0.559564 0.041602 O\n0.589756 0.589756 0.750000 O\n0.440437 0.188953 0.958397 O\n0.811048 0.559564 0.458398 O\n0.188953 0.440436 0.958397 O\n0.159623 0.897350 0.250000 O\n0.840378 0.102651 0.750000 O\n0.897350 0.159623 0.250000 O\n0.102651 0.840378 0.750000 O\n0.410245 0.410244 0.250000 O\n0.559564 0.811048 0.458398 O\n0.188953 0.440436 0.541602 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
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"Ir",
"O"
],
"chemical_system": "Ir-O-Pr",
"density": 7.623508095280404,
"density_atomic": 0.06947082013191386,
"volume": 316.6797219066301,
"volume_molar": 8.668590277997192,
"formula_full": "Pr6 Ir2 O14",
"formula_reduced": "Pr3IrO7",
"formula_anonymous": "AB3C7",
"energy_above_hull": 2.6733477409090907,
"spacegroup": 63
},
{
"id": "jvasp-13915",
"created_at": "2022-09-04T14:36:03.377724Z",
"updated_at": "2022-09-04T14:36:03.377737Z",
"structure_string": "H8 Se4 O16\n1.0\n4.631303 0.000000 0.000000\n0.000000 8.186476 0.000000\n0.000000 0.000000 8.353574\nH Se O\n8 4 16\ndirect\n0.695279 0.271874 0.296075 H\n0.195279 0.228127 0.703924 H\n0.304720 0.771874 0.203925 H\n0.804720 0.728127 0.796075 H\n0.241112 0.542341 0.497993 H\n0.741111 0.957660 0.502007 H\n0.758888 0.042341 0.002007 H\n0.258888 0.457659 0.997993 H\n0.188571 0.959962 0.620570 Se\n0.311429 0.040038 0.120570 Se\n0.811428 0.459962 0.879430 Se\n0.688571 0.540038 0.379430 Se\n0.930642 0.020698 0.482470 O\n0.430642 0.479302 0.517530 O\n0.546082 0.359440 0.964403 O\n0.069358 0.520698 0.017530 O\n0.453917 0.859440 0.535596 O\n0.953917 0.640561 0.464403 O\n0.963758 0.372696 0.724642 O\n0.653064 0.643516 0.828282 O\n0.036241 0.872697 0.775358 O\n0.536241 0.627304 0.224642 O\n0.463758 0.127304 0.275358 O\n0.153064 0.856485 0.171718 O\n0.569357 0.979302 0.982470 O\n0.346936 0.143516 0.671717 O\n0.046082 0.140560 0.035596 O\n0.846935 0.356485 0.328282 O\n",
"nsites": 28,
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"elements": [
"H",
"Se",
"O"
],
"chemical_system": "H-O-Se",
"density": 3.040360911202028,
"density_atomic": 0.0884067690335604,
"volume": 316.7178294839711,
"volume_molar": 6.811854822693401,
"formula_full": "H8 Se4 O16",
"formula_reduced": "H2SeO4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 2.539002480952381,
"spacegroup": 19
},
{
"id": "jvasp-63",
"created_at": "2022-09-04T14:37:44.062291Z",
"updated_at": "2022-09-04T14:37:44.062320Z",
"structure_string": "Te8 Mo4\n1.0\n0.000000 6.373789 -0.008478\n3.524854 0.000000 0.000000\n0.000000 -0.626136 -14.096850\nTe Mo\n8 4\ndirect\n0.583624 0.749999 0.103120 Te\n0.416376 0.250000 0.896880 Te\n0.091240 0.250000 0.147085 Te\n0.908759 0.749999 0.852915 Te\n0.565618 0.250000 0.353109 Te\n0.434381 0.749999 0.646891 Te\n0.063044 0.749999 0.396704 Te\n0.936956 0.250000 0.603297 Te\n0.180370 0.749999 0.007457 Mo\n0.819629 0.250000 0.992543 Mo\n0.320967 0.250000 0.506987 Mo\n0.679032 0.749999 0.493013 Mo\n",
"nsites": 12,
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"elements": [
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],
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"density": 7.363814538526332,
"density_atomic": 0.03788739052531613,
"volume": 316.72806793019095,
"volume_molar": 15.894841730987096,
"formula_full": "Te8 Mo4",
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"formula_anonymous": "AB2",
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"spacegroup": 11
},
{
"id": "jvasp-36961",
"created_at": "2022-09-04T14:38:02.575399Z",
"updated_at": "2022-09-04T14:38:02.575422Z",
"structure_string": "K2 Ca2 Br6\n1.0\n0.000000 4.237788 0.002229\n10.722316 0.000000 0.000000\n0.000000 -2.114511 -6.971722\nK Ca Br\n2 2 6\ndirect\n0.747914 0.750000 0.495575 K\n0.252087 0.250000 0.504424 K\n0.000000 0.500000 0.000000 Ca\n0.000000 0.000000 0.000000 Ca\n0.636360 0.443633 0.272787 Br\n0.363641 0.943633 0.727212 Br\n0.636360 0.056367 0.272787 Br\n0.363641 0.556367 0.727212 Br\n0.071128 0.750000 0.141995 Br\n0.928873 0.250000 0.858005 Br\n",
"nsites": 10,
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"elements": [
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],
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"density": 3.343636645958975,
"density_atomic": 0.03157194939296574,
"volume": 316.73685636364314,
"volume_molar": 19.074339329017608,
"formula_full": "K2 Ca2 Br6",
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"formula_anonymous": "ABC3",
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"spacegroup": 63
},
{
"id": "jvasp-12008",
"created_at": "2022-09-04T14:38:32.640331Z",
"updated_at": "2022-09-04T14:38:32.640360Z",
"structure_string": "Zn8 As4 O16\n1.0\n4.404019 0.000000 -0.026622\n0.000000 4.384244 0.000000\n0.094041 0.000000 16.403662\nZn As O\n8 4 16\ndirect\n0.015475 0.258164 0.935817 Zn\n-0.015475 0.758164 0.564183 Zn\n-0.015475 0.741835 0.064183 Zn\n0.015475 0.241835 0.435817 Zn\n0.484388 0.741828 0.935816 Zn\n0.515612 0.241829 0.564184 Zn\n0.515612 0.258171 0.064184 Zn\n0.484388 0.758170 0.435816 Zn\n0.249937 0.000552 0.221203 As\n0.750063 0.500551 0.278797 As\n0.750063 0.999447 0.778797 As\n0.249937 0.499448 0.721203 As\n0.552794 0.201947 0.698766 O\n0.447206 0.701946 0.801234 O\n0.052821 0.202854 0.301254 O\n0.947179 0.702854 0.198747 O\n0.947179 0.797145 0.698746 O\n0.052821 0.297146 0.801253 O\n-0.013646 0.744552 0.436417 O\n0.486413 0.744492 0.563538 O\n0.013646 0.255447 0.563583 O\n-0.013646 0.755447 0.936417 O\n0.513587 0.255507 0.436461 O\n0.486414 0.755506 0.063539 O\n0.552794 0.298053 0.198766 O\n0.513587 0.244493 0.936462 O\n0.013646 0.244552 0.063583 O\n0.447206 0.798052 0.301234 O\n",
"nsites": 28,
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],
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"volume": 316.7377027647319,
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"formula_full": "Zn8 As4 O16",
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"formula_anonymous": "AB2C4",
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"spacegroup": 60
},
{
"id": "jvasp-30212",
"created_at": "2022-09-04T14:37:07.523307Z",
"updated_at": "2022-09-04T14:37:07.523330Z",
"structure_string": "Sb4 O4 F12\n1.0\n8.386077 -0.071309 0.193912\n-2.312092 4.996869 -0.041569\n-1.012965 -2.004132 7.560327\nSb O F\n4 4 12\ndirect\n0.210796 0.527294 0.526372 Sb\n0.423307 0.407224 0.181948 Sb\n0.576694 0.592776 0.818052 Sb\n0.789206 0.472707 0.473628 Sb\n0.321972 0.468389 0.731525 O\n0.398217 0.627809 0.390017 O\n0.601784 0.372192 0.609983 O\n0.678029 0.531612 0.268475 O\n0.909553 0.847823 0.607640 F\n0.726367 0.096511 0.372472 F\n0.348716 0.046719 0.218777 F\n0.480564 0.266385 0.939880 F\n0.519437 0.733616 0.060119 F\n0.195235 0.311245 0.047305 F\n0.273634 0.903489 0.627528 F\n0.090449 0.152177 0.392360 F\n0.804766 0.688755 -0.047306 F\n-0.013272 0.438303 0.642431 F\n0.651285 -0.046719 0.781223 F\n0.013273 0.561698 0.357569 F\n",
"nsites": 20,
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"elements": [
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],
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"density": 4.084066352907251,
"density_atomic": 0.06314310739396936,
"volume": 316.7408261239635,
"volume_molar": 9.537289196785967,
"formula_full": "Sb4 O4 F12",
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"spacegroup": 2
},
{
"id": "jvasp-54810",
"created_at": "2022-09-04T14:36:30.870549Z",
"updated_at": "2022-09-04T14:36:30.870575Z",
"structure_string": "Yb8 Au4\n1.0\n4.488142 0.000000 0.000000\n0.000000 7.609316 0.000000\n0.000000 0.000000 9.276369\nYb Au\n8 4\ndirect\n0.750000 0.645523 0.432064 Yb\n0.750000 0.524697 0.830455 Yb\n0.250000 0.854477 0.932064 Yb\n0.250000 0.975304 0.330455 Yb\n0.250000 0.475304 0.169545 Yb\n0.750000 0.145523 0.067936 Yb\n0.250000 0.354477 0.567936 Yb\n0.750000 0.024696 0.669545 Yb\n0.750000 0.751522 0.120672 Au\n0.750000 0.251522 0.379328 Au\n0.250000 0.248479 0.879328 Au\n0.250000 0.748479 0.620672 Au\n",
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],
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"density": 11.385600420108258,
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"volume": 316.80368519344836,
"volume_molar": 15.898636546013947,
"formula_full": "Yb8 Au4",
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"formula_anonymous": "AB2",
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"spacegroup": 62
}
]
}