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{
"id": "jvasp-111523",
"created_at": "2022-09-04T14:38:40.561565Z",
"updated_at": "2022-09-04T14:38:40.561586Z",
"structure_string": "Er1 Ti1 Fe11 C1\n1.0\n4.427075 0.000000 -1.780403\n2.226495 5.986895 -0.857982\n0.020326 0.005277 6.444835\nEr Ti Fe C\n1 1 11 1\ndirect\n0.008189 0.991810 0.008190 Er\n0.631997 0.368004 0.631997 Ti\n0.725205 0.774796 0.225205 Fe\n0.276899 0.223102 0.776898 Fe\n0.497957 0.781516 0.777429 Fe\n0.497957 0.222572 0.218485 Fe\n0.501089 0.997543 0.500101 Fe\n0.001469 0.997543 0.500101 Fe\n0.501089 0.499899 0.002458 Fe\n0.001470 0.499899 0.002458 Fe\n0.354978 0.645022 0.354979 Fe\n0.000140 0.357290 0.357571 Fe\n0.000140 0.642430 0.642710 Fe\n0.501416 0.998584 0.001418 C\n",
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"formula_full": "Er1 Ti1 Fe11 C1",
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{
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"updated_at": "2022-09-04T14:38:45.536235Z",
"structure_string": "Na2 Y1 Cu1 F6\n1.0\n5.279453 -0.000000 3.048094\n1.759818 4.977516 3.048094\n-0.000000 -0.000000 6.096188\nNa Y Cu F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.750001 0.749999 Na\n0.000000 0.000000 0.000000 Y\n0.500000 0.500000 0.499999 Cu\n0.249168 0.249169 0.750831 F\n0.249168 0.750832 0.750831 F\n0.750831 0.750832 0.249168 F\n0.249168 0.750832 0.249168 F\n0.750831 0.249169 0.750831 F\n0.750831 0.249169 0.249168 F\n",
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"density_atomic": 0.062422341545889194,
"volume": 160.1990529728622,
"volume_molar": 9.647412466212728,
"formula_full": "Na2 Y1 Cu1 F6",
"formula_reduced": "Na2YCuF6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 225
},
{
"id": "jvasp-44502",
"created_at": "2022-09-04T14:38:32.601364Z",
"updated_at": "2022-09-04T14:38:32.601384Z",
"structure_string": "Li4 Co5 Ni1 O12\n1.0\n2.427857 4.217294 -0.407854\n-2.447860 4.216705 -0.203927\n-0.403313 -0.700574 9.656040\nLi Co Ni O\n4 5 1 12\ndirect\n0.245840 0.332785 0.741208 Li\n0.421376 0.332785 0.258792 Li\n0.578626 0.667215 0.741208 Li\n0.754162 0.667215 0.258793 Li\n0.164156 0.671690 0.500000 Co\n0.666649 0.666704 0.000000 Co\n0.333352 0.333296 0.000000 Co\n0.835845 0.328309 0.500000 Co\n0.500001 -0.000001 0.500000 Co\n0.000000 0.000000 0.000000 Ni\n0.965427 0.336918 0.895371 O\n0.371344 -0.000000 0.104606 O\n0.697656 0.336918 0.104630 O\n0.867572 0.660414 0.603624 O\n0.208312 -0.000000 0.606017 O\n0.034575 0.663082 0.104629 O\n0.472016 0.660414 0.396376 O\n0.132430 0.339585 0.396376 O\n0.302346 0.663081 0.895370 O\n0.628657 -0.000001 0.895394 O\n0.527986 0.339585 0.603624 O\n0.791689 -0.000001 0.393983 O\n",
"nsites": 22,
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"elements": [
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"density_atomic": 0.11159364522725604,
"volume": 197.1438423325797,
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"formula_full": "Li4 Co5 Ni1 O12",
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"formula_anonymous": "AB4C5D12",
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"spacegroup": 12
},
{
"id": "jvasp-112059",
"created_at": "2022-09-04T14:38:44.075399Z",
"updated_at": "2022-09-04T14:38:44.075427Z",
"structure_string": "Sn1 H10 C10 O4\n1.0\n4.876414 -0.067708 0.969386\n1.421299 5.840795 0.812075\n-0.039140 0.120080 8.971974\nSn H C O\n1 10 10 4\ndirect\n0.097238 0.297677 0.217031 Sn\n0.544275 0.118128 0.021500 H\n0.502520 0.913314 0.182124 H\n0.020867 0.737224 0.268591 H\n0.282823 0.949110 0.037983 H\n0.379002 0.584061 0.263154 H\n0.126253 0.548794 0.433945 H\n0.514333 0.809151 0.428894 H\n0.405998 0.462749 0.593676 H\n0.585587 0.349829 0.839018 H\n0.998189 0.912501 0.752069 H\n0.859720 0.819855 0.719740 C\n0.791723 0.629844 0.814501 C\n0.913510 0.554371 0.957354 C\n0.629240 0.501724 0.767716 C\n0.528659 0.565948 0.629601 C\n0.392636 0.034315 0.099074 C\n0.758791 0.884761 0.580794 C\n0.874358 0.057436 0.468910 C\n0.159785 0.581070 0.310013 C\n0.588859 0.758801 0.537528 C\n0.764827 0.134240 0.344034 O\n0.804982 0.404355 0.057337 O\n0.092905 0.116696 0.484477 O\n0.119007 0.622616 0.980175 O\n",
"nsites": 25,
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"elements": [
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],
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"density_atomic": 0.09753506974031695,
"volume": 256.318061457909,
"volume_molar": 6.174333781719436,
"formula_full": "Sn1 H10 C10 O4",
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"formula_anonymous": "AB4C10D10",
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"spacegroup": 1
},
{
"id": "jvasp-110705",
"created_at": "2022-09-04T14:38:37.472165Z",
"updated_at": "2022-09-04T14:38:37.472190Z",
"structure_string": "Rb2 Cu1 Ru1 F6\n1.0\n5.147689 -0.000000 2.972019\n1.715896 4.853288 2.972019\n-0.000000 -0.000000 5.944039\nRb Cu Ru F\n2 1 1 6\ndirect\n0.750001 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Ru\n0.755617 0.244383 0.244383 F\n0.244383 0.244383 0.755617 F\n0.244383 0.755618 0.755617 F\n0.244383 0.755618 0.244383 F\n0.755617 0.244383 0.755617 F\n0.755618 0.755618 0.244383 F\n",
"nsites": 10,
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"elements": [
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"Ru",
"F"
],
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"density": 5.026774167793547,
"density_atomic": 0.06733951516149157,
"volume": 148.50121768798462,
"volume_molar": 8.942952359484451,
"formula_full": "Rb2 Cu1 Ru1 F6",
"formula_reduced": "Rb2CuRuF6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-56662",
"created_at": "2022-09-04T14:38:35.036771Z",
"updated_at": "2022-09-04T14:38:35.036797Z",
"structure_string": "Ca4 Mn2 Sb2 O12\n1.0\n0.000000 5.520622 -0.042725\n7.699176 0.000000 0.000000\n0.000000 -0.318724 -5.619225\nCa Mn Sb O\n4 2 2 12\ndirect\n0.479522 0.750000 0.437316 Ca\n0.520478 0.250000 0.562682 Ca\n0.996254 0.750000 0.959726 Ca\n0.003747 0.250000 0.040272 Ca\n0.500000 0.500000 -0.000000 Mn\n0.500000 0.000000 -0.000000 Mn\n0.000000 0.500000 0.500000 Sb\n0.000000 0.000000 0.500000 Sb\n0.301718 0.548993 0.704875 O\n0.581014 0.750000 0.031890 O\n0.698282 0.048993 0.295124 O\n0.105805 0.250000 0.461896 O\n0.186931 0.949569 0.215896 O\n0.813069 0.050432 0.784103 O\n0.186931 0.550432 0.215896 O\n0.301718 0.951007 0.704875 O\n0.894195 0.750000 0.538102 O\n0.698282 0.451007 0.295124 O\n0.813069 0.449568 0.784103 O\n0.418987 0.250000 0.968108 O\n",
"nsites": 20,
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"elements": [
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],
"chemical_system": "Ca-Mn-O-Sb",
"density": 4.904226072706395,
"density_atomic": 0.08370101315560537,
"volume": 238.94573370120096,
"volume_molar": 7.194824211750539,
"formula_full": "Ca4 Mn2 Sb2 O12",
"formula_reduced": "Ca2MnSbO6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 2.0892915181379306,
"spacegroup": 11
},
{
"id": "jvasp-116648",
"created_at": "2022-09-04T14:38:41.518160Z",
"updated_at": "2022-09-04T14:38:41.518188Z",
"structure_string": "Sr2 Ca2 Mn4 O12\n1.0\n5.361616 -0.000000 0.000000\n0.000000 5.362650 0.000000\n-0.000000 -0.000000 7.577617\nSr Ca Mn O\n2 2 4 12\ndirect\n0.018965 0.247904 0.500000 Sr\n0.518965 0.752096 0.500000 Sr\n0.965078 0.256025 -0.000000 Ca\n0.465078 0.743975 -0.000000 Ca\n0.492623 0.246548 0.755351 Mn\n-0.007377 0.753452 0.244649 Mn\n0.492623 0.246548 0.244649 Mn\n-0.007377 0.753452 0.755351 Mn\n0.017414 0.817989 -0.000000 O\n0.517414 0.182011 -0.000000 O\n0.722132 0.532028 0.788751 O\n0.222132 0.467972 0.211249 O\n0.283067 0.969508 0.269855 O\n0.722132 0.532028 0.211249 O\n0.283067 0.969508 0.730146 O\n0.783068 0.030492 0.269855 O\n0.502904 0.294044 0.500000 O\n0.222132 0.467972 0.788751 O\n0.783068 0.030492 0.730146 O\n0.002903 0.705956 0.500000 O\n",
"nsites": 20,
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"elements": [
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],
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"density": 5.08462473381012,
"density_atomic": 0.09179566774436133,
"volume": 217.87520578528094,
"volume_molar": 6.5603757867646415,
"formula_full": "Sr2 Ca2 Mn4 O12",
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"spacegroup": 26
},
{
"id": "jvasp-40731",
"created_at": "2022-09-04T14:38:31.993201Z",
"updated_at": "2022-09-04T14:38:31.993236Z",
"structure_string": "Li6 V2 B4 O12\n1.0\n5.094915 0.031469 0.019817\n0.063760 5.833488 -0.270242\n0.072381 1.672385 7.568712\nLi V B O\n6 2 4 12\ndirect\n0.169762 0.812580 0.895780 Li\n0.343790 0.988370 0.241910 Li\n0.339851 0.739677 0.589045 Li\n0.660150 0.260324 0.410956 Li\n0.656211 0.011631 0.758091 Li\n0.830238 0.187421 0.104221 Li\n0.154879 0.507420 0.248418 V\n0.845122 0.492581 0.751583 V\n0.662057 0.655917 0.076063 B\n0.841983 0.826033 0.415418 B\n0.158018 0.173968 0.584583 B\n0.337944 0.344084 0.923937 B\n0.781960 0.496130 0.208078 O\n0.105478 0.763738 0.391515 O\n0.218041 0.503871 0.791923 O\n0.199848 0.246832 0.070848 O\n0.285474 0.275480 0.428405 O\n0.287666 0.011801 0.698938 O\n0.395114 0.702864 0.095536 O\n0.604886 0.297137 0.904465 O\n0.712335 0.988200 0.301063 O\n0.714526 0.724521 0.571596 O\n0.800152 0.753169 0.929153 O\n0.894522 0.236263 0.608486 O\n",
"nsites": 24,
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"elements": [
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],
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"density": 2.767909265140443,
"density_atomic": 0.10561928798013506,
"volume": 227.2312231882678,
"volume_molar": 5.701743379611353,
"formula_full": "Li6 V2 B4 O12",
"formula_reduced": "Li3V(BO3)2",
"formula_anonymous": "AB2C3D6",
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"spacegroup": 2
},
{
"id": "jvasp-111833",
"created_at": "2022-09-04T14:38:41.542432Z",
"updated_at": "2022-09-04T14:38:41.542448Z",
"structure_string": "Ba2 Tm2 Zn8 O13\n1.0\n6.382963 -0.010882 0.036288\n3.177876 5.535652 0.036288\n0.014446 0.008348 10.192299\nBa Tm Zn O\n2 2 8 13\ndirect\n0.169074 0.169074 0.939137 Ba\n0.838833 0.838833 0.435586 Ba\n0.143562 0.143562 0.299338 Tm\n0.834326 0.834326 0.808577 Tm\n0.340895 0.340895 0.649367 Zn\n0.676611 0.676611 0.127681 Zn\n0.525159 0.525159 0.370387 Zn\n0.497306 0.497306 0.881700 Zn\n0.852043 0.327827 0.626931 Zn\n0.658897 0.158703 0.120010 Zn\n0.158703 0.658897 0.120010 Zn\n0.327828 0.852043 0.626931 Zn\n0.535002 0.001132 0.648700 O\n0.666284 0.666284 0.936029 O\n0.511667 0.511667 0.683133 O\n0.499799 0.499799 0.182873 O\n0.001132 0.535002 0.648700 O\n0.154216 0.621237 0.930137 O\n-0.001257 0.510148 0.220867 O\n0.278868 0.823436 0.435302 O\n0.823436 0.278868 0.435302 O\n0.621236 0.154216 0.930137 O\n0.011419 0.011419 0.155959 O\n0.510148 -0.001258 0.220867 O\n0.024718 0.024718 0.724944 O\n",
"nsites": 25,
"nelements": 4,
"elements": [
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],
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"density": 6.190075965698128,
"density_atomic": 0.06935161475526777,
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"volume_molar": 8.683490328597683,
"formula_full": "Ba2 Tm2 Zn8 O13",
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"spacegroup": 8
},
{
"id": "jvasp-112106",
"created_at": "2022-09-04T14:38:44.146051Z",
"updated_at": "2022-09-04T14:38:44.146071Z",
"structure_string": "Sn1 H10 C6 O6\n1.0\n4.630112 0.072551 -0.797973\n-1.251454 6.412514 -0.928916\n0.157777 0.161288 7.084569\nSn H C O\n1 10 6 6\ndirect\n0.174252 0.698058 0.270444 Sn\n0.967608 0.098589 0.035589 H\n0.919428 0.912992 0.827751 H\n0.380870 0.297536 0.505284 H\n0.429063 0.483119 0.713132 H\n0.927685 0.381307 0.822189 H\n0.866065 0.197479 0.611832 H\n0.419618 0.453996 0.096865 H\n0.482404 0.198626 0.929021 H\n0.928857 0.942093 0.444022 H\n0.420804 0.014788 0.718673 H\n0.799326 0.994123 0.926588 C\n0.549159 0.401993 0.614287 C\n0.755630 0.276704 0.717982 C\n0.651541 0.838944 0.033944 C\n0.696948 0.557179 0.506939 C\n0.592850 0.119398 0.822880 C\n0.939220 0.526717 0.456802 O\n0.115096 0.970314 0.397192 O\n0.233384 0.425796 0.143702 O\n0.409260 0.869402 0.084069 O\n0.766040 0.679090 0.073204 O\n0.582456 0.717045 0.467697 O\n",
"nsites": 23,
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"elements": [
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],
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"density_atomic": 0.10816391560610943,
"volume": 212.64023099678624,
"volume_molar": 5.567606096963312,
"formula_full": "Sn1 H10 C6 O6",
"formula_reduced": "SnH10(CO)6",
"formula_anonymous": "AB6C6D10",
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},
{
"id": "jvasp-119526",
"created_at": "2022-09-04T14:38:34.896748Z",
"updated_at": "2022-09-04T14:38:34.896760Z",
"structure_string": "Cr2 Sb2 P4 O16\n1.0\n10.853480 -0.000772 -1.322618\n0.000403 5.771929 -0.000059\n-0.131450 0.000072 4.826818\nCr Sb P O\n2 2 4 16\ndirect\n0.198694 0.750001 0.434705 Cr\n0.801305 0.249999 0.565294 Cr\n0.265614 0.250001 0.978924 Sb\n0.734385 0.749999 0.021076 Sb\n0.066277 0.249999 0.377510 P\n0.377019 0.750002 0.900814 P\n0.622981 0.249997 0.099185 P\n0.933723 0.750001 0.622489 P\n0.876062 0.964450 0.757641 O\n0.876063 0.535549 0.757641 O\n0.690106 0.457154 0.288252 O\n0.690106 0.042843 0.288252 O\n0.669552 0.249998 0.814937 O\n0.513777 0.750001 0.909567 O\n0.486223 0.249999 0.090433 O\n0.123937 0.464452 0.242358 O\n0.309893 0.542846 0.711747 O\n0.309893 0.957158 0.711747 O\n0.894668 0.750000 0.302200 O\n0.123937 0.035549 0.242359 O\n0.105332 0.250000 0.697802 O\n0.074726 0.750002 0.685642 O\n0.330448 0.750001 0.185064 O\n0.925273 0.249999 0.314358 O\n",
"nsites": 24,
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"elements": [
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],
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"density": 4.007871178327353,
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"volume": 301.3750087549095,
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"formula_full": "Cr2 Sb2 P4 O16",
"formula_reduced": "CrSb(PO4)2",
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},
{
"id": "jvasp-112081",
"created_at": "2022-09-04T14:38:43.911680Z",
"updated_at": "2022-09-04T14:38:43.911717Z",
"structure_string": "Ti1 H22 C12 O4\n1.0\n4.918283 -0.125004 0.828402\n-0.471792 6.851110 1.955817\n-0.078281 0.012055 10.151205\nTi H C O\n1 22 12 4\ndirect\n0.587903 0.299680 0.119022 Ti\n0.047185 0.794705 0.508540 H\n0.268889 0.188402 0.373527 H\n0.398257 0.979666 0.323398 H\n0.278394 0.544909 0.977175 H\n0.413979 0.390483 0.874290 H\n0.912460 0.607741 0.662953 H\n0.127706 0.098896 0.247647 H\n0.632938 0.460431 0.515607 H\n-0.010741 0.443734 0.483260 H\n0.062711 0.706421 0.270570 H\n0.630083 0.589116 0.890443 H\n0.632188 0.165855 0.749030 H\n0.730050 0.786475 0.306624 H\n0.104041 0.109946 0.736358 H\n0.044317 0.860452 0.746181 H\n0.817527 0.775770 0.987769 H\n0.141388 0.908486 0.972142 H\n0.514656 0.813378 0.488381 H\n0.484922 0.089360 0.560914 H\n0.839878 0.088202 0.516984 H\n0.521164 0.915457 0.814392 H\n0.464385 0.712452 0.669167 H\n0.937776 0.917860 0.943784 C\n0.680545 0.020193 0.739620 C\n0.957930 -0.020586 0.783506 C\n0.613554 0.801616 0.579230 C\n0.659089 0.009800 0.592644 C\n0.848078 0.658603 0.318389 C\n0.795223 0.061020 0.006241 C\n0.867989 0.690270 0.561026 C\n0.737136 0.529613 0.242613 C\n0.313796 0.120642 0.288634 C\n0.460070 0.476787 0.943694 C\n0.831962 0.547647 0.474603 C\n0.879488 0.395280 0.210985 O\n0.928701 0.215293 0.015259 O\n0.538260 0.041377 0.052043 O\n0.502218 0.540394 0.207204 O\n",
"nsites": 39,
"nelements": 4,
"elements": [
"Ti",
"H",
"C",
"O"
],
"chemical_system": "C-H-O-Ti",
"density": 1.3514151365029377,
"density_atomic": 0.11410314635441576,
"volume": 341.7960086644947,
"volume_molar": 5.2778042958558125,
"formula_full": "Ti1 H22 C12 O4",
"formula_reduced": "TiH22(C3O)4",
"formula_anonymous": "AB4C12D22",
"energy_above_hull": 4.727621085470086,
"spacegroup": 1
}
]
}