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{
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"results": [
{
"id": "jvasp-21389",
"created_at": "2022-09-04T14:37:07.246892Z",
"updated_at": "2022-09-04T14:37:07.246916Z",
"structure_string": "Sr6 Cu2 Pt2 O12\n1.0\n6.733078 0.033209 -0.124149\n-0.131215 6.781741 -0.264387\n0.032151 0.024720 6.788039\nSr Cu Pt O\n6 2 2 12\ndirect\n0.377631 0.611636 0.758701 Sr\n0.122370 0.241299 0.388364 Sr\n0.622370 0.388364 0.241299 Sr\n0.877631 0.758701 0.611635 Sr\n0.750001 0.899434 0.100566 Sr\n0.250000 0.100566 0.899434 Sr\n0.750000 0.304825 0.695175 Cu\n0.250001 0.695175 0.304824 Cu\n0.000000 0.500000 -0.000000 Pt\n0.500000 0.000000 0.500000 Pt\n0.214749 0.896907 0.524721 O\n0.462281 0.283341 0.604206 O\n0.785251 0.103093 0.475279 O\n0.928782 0.216788 0.074361 O\n0.571219 0.925639 0.783212 O\n0.071219 0.783212 0.925639 O\n0.428782 0.074361 0.216788 O\n0.962281 0.604206 0.283341 O\n0.537720 0.716659 0.395794 O\n0.037720 0.395794 0.716659 O\n0.714749 0.524721 0.896907 O\n0.285252 0.475279 0.103092 O\n",
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],
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"formula_full": "Sr6 Cu2 Pt2 O12",
"formula_reduced": "Sr3CuPtO6",
"formula_anonymous": "ABC3D6",
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{
"id": "jvasp-49579",
"created_at": "2022-09-04T14:37:18.691248Z",
"updated_at": "2022-09-04T14:37:18.691278Z",
"structure_string": "Ca5 Sc2 Co2 O12\n1.0\n6.334864 -0.055341 -0.325572\n-0.333856 6.375307 -0.195580\n-0.050608 0.076874 6.386375\nCa Sc Co O\n5 2 2 12\ndirect\n0.112045 0.743000 0.378809 Ca\n0.387954 0.121190 0.757001 Ca\n0.624388 0.888721 0.246766 Ca\n0.875610 0.253234 0.611280 Ca\n0.249999 0.616519 0.883481 Ca\n0.250000 0.253629 0.246371 Sc\n0.749999 0.740464 0.759536 Sc\n0.496182 0.502599 0.497860 Co\n0.003817 0.002140 0.997401 Co\n0.453846 0.786041 0.588745 O\n0.394945 0.558148 0.219346 O\n0.205675 0.413448 0.539062 O\n0.574694 0.454132 0.780410 O\n0.717319 0.030591 0.901770 O\n0.046152 0.911255 0.713960 O\n0.294324 0.960938 0.086552 O\n0.925304 0.719591 0.045868 O\n0.105054 0.280654 0.941853 O\n0.968555 0.072774 0.288934 O\n0.531444 0.211067 0.427227 O\n0.782679 0.598231 0.469409 O\n",
"nsites": 21,
"nelements": 4,
"elements": [
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"Sc",
"Co",
"O"
],
"chemical_system": "Ca-Co-O-Sc",
"density": 3.865682138128731,
"density_atomic": 0.08145702738411342,
"volume": 257.8046446621944,
"volume_molar": 7.393027898750083,
"formula_full": "Ca5 Sc2 Co2 O12",
"formula_reduced": "Ca5Sc2(CoO6)2",
"formula_anonymous": "A2B2C5D12",
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"spacegroup": 5
},
{
"id": "jvasp-32451",
"created_at": "2022-09-04T14:37:06.288962Z",
"updated_at": "2022-09-04T14:37:06.288970Z",
"structure_string": "H10 C2 N2 O4\n1.0\n3.676312 0.000000 -0.023144\n0.000000 4.682964 0.000000\n0.131135 0.000000 9.080268\nH C N O\n10 2 2 4\ndirect\n0.826134 0.963787 0.586726 H\n0.488939 0.438813 0.271239 H\n0.158114 0.261841 0.020400 H\n0.850948 0.107199 0.901462 H\n0.488938 0.561186 0.771239 H\n0.173029 0.901488 0.989875 H\n0.173029 0.098511 0.489875 H\n0.850948 0.892800 0.401462 H\n0.158113 0.738158 0.520400 H\n0.826135 0.036213 0.086727 H\n0.496424 0.620018 0.191496 C\n0.496423 0.379981 0.691496 C\n0.002081 0.078534 0.998103 N\n0.002081 0.921465 0.498103 N\n0.404245 0.569795 0.059694 O\n0.597379 0.861805 0.239509 O\n0.597379 0.138194 0.739509 O\n0.404245 0.430204 0.559694 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
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"O"
],
"chemical_system": "C-H-N-O",
"density": 1.3394715419307774,
"density_atomic": 0.11513335873531408,
"volume": 156.34044031826704,
"volume_molar": 5.23057854487213,
"formula_full": "H10 C2 N2 O4",
"formula_reduced": "H5CNO2",
"formula_anonymous": "ABC2D5",
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"spacegroup": 7
},
{
"id": "jvasp-47883",
"created_at": "2022-09-04T14:37:07.251509Z",
"updated_at": "2022-09-04T14:37:07.251538Z",
"structure_string": "Li4 Mn2 Ni3 O10\n1.0\n5.027103 0.004413 0.055797\n-0.962576 4.946080 -0.040393\n-2.391293 -2.054540 6.783140\nLi Mn Ni O\n4 2 3 10\ndirect\n0.083748 0.769426 0.591203 Li\n0.697525 0.598619 0.223321 Li\n0.302474 0.401381 0.776680 Li\n0.916252 0.230573 0.408798 Li\n0.297318 0.897989 0.308797 Mn\n0.702681 0.102010 0.691204 Mn\n0.500000 -0.000000 0.000000 Ni\n0.896162 0.697611 0.897531 Ni\n0.103838 0.302389 0.102469 Ni\n0.712270 0.320428 0.948488 O\n0.466530 0.222158 0.225961 O\n0.899728 0.438409 0.668539 O\n0.100271 0.561591 0.331461 O\n0.927309 0.939620 0.150996 O\n0.287729 0.679572 0.051512 O\n0.683485 0.889798 0.449165 O\n0.316515 0.110202 0.550836 O\n0.533469 0.777842 0.774040 O\n0.072691 0.060380 0.849005 O\n",
"nsites": 19,
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"elements": [
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"Mn",
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"O"
],
"chemical_system": "Li-Mn-Ni-O",
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"density_atomic": 0.11239849926796003,
"volume": 169.04140289901613,
"volume_molar": 5.357848013293406,
"formula_full": "Li4 Mn2 Ni3 O10",
"formula_reduced": "Li4Mn2Ni3O10",
"formula_anonymous": "A2B3C4D10",
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"spacegroup": 2
},
{
"id": "jvasp-10231",
"created_at": "2022-09-04T14:37:06.200982Z",
"updated_at": "2022-09-04T14:37:06.200992Z",
"structure_string": "K2 Na4 B2 O6\n1.0\n5.582349 0.000000 0.000000\n0.000000 5.611800 0.000000\n0.000000 0.000000 6.006990\nK Na B O\n2 4 2 6\ndirect\n0.918858 0.500000 0.000000 K\n0.081142 0.000000 0.500000 K\n0.373870 0.500000 0.270242 Na\n0.373870 0.500000 0.729758 Na\n0.626131 0.000000 0.229758 Na\n0.626131 0.000000 0.770242 Na\n0.796537 0.500000 0.500000 B\n0.203463 0.000000 0.000000 B\n0.665460 0.287069 0.500000 O\n0.334541 0.212931 0.000000 O\n0.044813 0.500000 0.500000 O\n0.955188 0.000000 0.000000 O\n0.334541 0.787069 0.000000 O\n0.665460 0.712931 0.500000 O\n",
"nsites": 14,
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"elements": [
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"B",
"O"
],
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"density": 2.53936242573794,
"density_atomic": 0.07439640629722022,
"volume": 188.18113262176618,
"volume_molar": 8.094666207317886,
"formula_full": "K2 Na4 B2 O6",
"formula_reduced": "KNa2BO3",
"formula_anonymous": "ABC2D3",
"energy_above_hull": 1.217859869047619,
"spacegroup": 59
},
{
"id": "jvasp-10939",
"created_at": "2022-09-04T14:37:07.261614Z",
"updated_at": "2022-09-04T14:37:07.261642Z",
"structure_string": "Ca3 Mn2 Ga2 O10\n1.0\n5.342267 -0.027068 0.010486\n-0.075295 5.621336 0.007361\n-2.513770 -2.605527 6.944345\nCa Mn Ga O\n3 2 2 10\ndirect\n0.399431 0.875620 0.811208 Ca\n0.102038 0.566393 0.218457 Ca\n0.886335 0.428981 0.770354 Ca\n0.989277 -0.001589 0.012811 Mn\n0.493365 0.486180 0.009990 Mn\n0.296205 0.169408 0.494465 Ga\n0.780585 0.838693 0.489823 Ga\n0.198877 0.229948 0.957531 O\n0.228141 0.762853 0.024689 O\n0.083337 0.195537 0.267397 O\n0.810292 0.805188 0.725938 O\n0.142619 0.869590 0.504948 O\n0.320997 0.433710 0.720822 O\n0.713234 0.244940 0.957772 O\n0.637822 0.133237 0.491998 O\n0.583841 0.562901 0.272141 O\n0.748763 0.742636 0.031539 O\n",
"nsites": 17,
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"elements": [
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],
"chemical_system": "Ca-Ga-Mn-O",
"density": 4.211746268648471,
"density_atomic": 0.08142447696071727,
"volume": 208.78242801856186,
"volume_molar": 7.395983351425573,
"formula_full": "Ca3 Mn2 Ga2 O10",
"formula_reduced": "Ca3Mn2(GaO5)2",
"formula_anonymous": "A2B2C3D10",
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"spacegroup": 1
},
{
"id": "jvasp-12633",
"created_at": "2022-09-04T14:37:18.607119Z",
"updated_at": "2022-09-04T14:37:18.607140Z",
"structure_string": "K1 Fe1 S2 O8\n1.0\n4.674889 -0.044976 0.380713\n1.943416 4.252028 0.380713\n0.066553 0.042306 7.725372\nK Fe S O\n1 1 2 8\ndirect\n-0.000001 0.000001 0.500000 K\n0.000000 0.000000 0.000000 Fe\n0.623383 0.623383 0.193967 S\n0.376617 0.376618 0.806032 S\n0.249885 0.726494 0.820359 O\n0.273508 0.750115 0.179640 O\n0.750115 0.273507 0.179640 O\n0.726492 0.249886 0.820359 O\n0.243377 0.243379 0.955942 O\n0.756623 0.756622 0.044057 O\n0.317191 0.317192 0.634837 O\n0.682809 0.682808 0.365162 O\n",
"nsites": 12,
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"elements": [
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],
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"density": 3.0936627346120273,
"density_atomic": 0.07787885800736108,
"volume": 154.08546436140298,
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"formula_full": "K1 Fe1 S2 O8",
"formula_reduced": "KFe(SO4)2",
"formula_anonymous": "ABC2D8",
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},
{
"id": "jvasp-49191",
"created_at": "2022-09-04T14:37:18.575286Z",
"updated_at": "2022-09-04T14:37:18.575311Z",
"structure_string": "Na3 Rh1 N6 O12\n1.0\n6.426259 -0.009824 2.037804\n1.488718 6.251449 2.037804\n-0.012457 -0.009824 6.741609\nNa Rh N O\n3 1 6 12\ndirect\n0.267438 0.267439 0.267438 Na\n0.732561 0.732563 0.732561 Na\n0.500000 0.500001 0.499999 Na\n0.000000 0.000000 0.000000 Rh\n0.203550 0.203551 0.825661 N\n0.796450 0.174340 0.796449 N\n0.825661 0.203551 0.203549 N\n0.174338 0.796451 0.796449 N\n0.796450 0.796451 0.174338 N\n0.203550 0.825662 0.203549 N\n0.912506 0.286401 0.286400 O\n0.087494 0.713600 0.713599 O\n0.713600 0.713600 0.087493 O\n0.713599 0.087495 0.713599 O\n0.243324 0.243325 0.625908 O\n0.625908 0.243325 0.243323 O\n0.374092 0.756677 0.756675 O\n0.756676 0.374093 0.756675 O\n0.756676 0.756677 0.374091 O\n0.286400 0.912506 0.286400 O\n0.286400 0.286401 0.912505 O\n0.243324 0.625909 0.243323 O\n",
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],
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"density_atomic": 0.08112395152981779,
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"formula_full": "Na3 Rh1 N6 O12",
"formula_reduced": "Na3Rh(NO2)6",
"formula_anonymous": "AB3C6D12",
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"spacegroup": 166
},
{
"id": "jvasp-10709",
"created_at": "2022-09-04T14:37:19.790047Z",
"updated_at": "2022-09-04T14:37:19.790076Z",
"structure_string": "Rb2 Nd4 Cu2 S8\n1.0\n4.088792 -0.000000 -0.000000\n-2.044396 7.027004 0.000000\n-0.000000 -0.000000 14.052345\nRb Nd Cu S\n2 4 2 8\ndirect\n0.893425 0.786854 0.250000 Rb\n0.106573 0.213146 0.750000 Rb\n0.365568 0.731137 0.938426 Nd\n0.634431 0.268863 0.438426 Nd\n0.365568 0.731137 0.561575 Nd\n0.634431 0.268863 0.061574 Nd\n0.836115 0.672231 0.750000 Cu\n0.163884 0.327768 0.250000 Cu\n0.000000 0.000000 0.500000 S\n0.000000 0.000000 0.000000 S\n0.573184 0.146370 0.250000 S\n0.426814 0.853629 0.750000 S\n0.261901 0.523804 0.386726 S\n0.738097 0.476195 0.886727 S\n0.738097 0.476195 0.613274 S\n0.261901 0.523804 0.113274 S\n",
"nsites": 16,
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"elements": [
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],
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"density": 4.653670399375837,
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"volume": 403.7513826762088,
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"formula_full": "Rb2 Nd4 Cu2 S8",
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"spacegroup": 63
},
{
"id": "jvasp-9193",
"created_at": "2022-09-04T14:37:11.226112Z",
"updated_at": "2022-09-04T14:37:11.226138Z",
"structure_string": "Ba2 Al1 V3 O8\n1.0\n0.000000 3.796388 0.318930\n4.083258 0.000000 0.000000\n0.000000 -0.950584 -11.408165\nBa Al V O\n2 1 3 8\ndirect\n0.439259 0.500000 0.842592 Ba\n0.614201 0.500000 0.192712 Ba\n0.286163 0.500000 0.536633 Al\n-0.166109 0.000000 0.632166 V\n0.026005 0.000000 0.016200 V\n0.197662 0.000000 0.359727 V\n-0.185376 0.500000 0.593719 O\n0.301377 0.000000 0.567086 O\n0.520667 0.000000 0.005513 O\n0.918459 0.000000 0.800961 O\n0.208993 0.500000 0.382381 O\n0.704820 0.000000 0.374044 O\n0.112030 0.000000 0.188359 O\n0.021855 0.500000 0.007905 O\n",
"nsites": 14,
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"elements": [
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],
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"density": 5.507686440438296,
"density_atomic": 0.0797233592343124,
"volume": 175.60725155663656,
"volume_molar": 7.553797052505676,
"formula_full": "Ba2 Al1 V3 O8",
"formula_reduced": "Ba2AlV3O8",
"formula_anonymous": "AB2C3D8",
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"spacegroup": 38
},
{
"id": "jvasp-26279",
"created_at": "2022-09-04T14:37:06.538537Z",
"updated_at": "2022-09-04T14:37:06.538565Z",
"structure_string": "Li4 Fe4 As4 O16\n1.0\n4.915716 0.000000 0.000000\n-0.000000 6.058331 0.000000\n0.000000 0.000000 10.562130\nLi Fe As O\n4 4 4 16\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.000000 0.500000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.013686 0.750000 0.276473 Fe\n0.513686 0.250000 0.223527 Fe\n0.986315 0.250000 0.723527 Fe\n0.486315 0.750000 0.776473 Fe\n0.938460 0.750000 0.592553 As\n0.438460 0.250000 0.907447 As\n0.061541 0.250000 0.407447 As\n0.561541 0.750000 0.092553 As\n0.780389 0.971680 0.669281 O\n0.280389 0.028320 0.830719 O\n0.780389 0.528320 0.669281 O\n0.280389 0.471680 0.830719 O\n0.219612 0.028320 0.330719 O\n0.719612 0.971680 0.169281 O\n0.710302 0.750000 0.943340 O\n0.712425 0.250000 0.406685 O\n0.289699 0.250000 0.056660 O\n0.789699 0.750000 0.443340 O\n0.287574 0.750000 0.593315 O\n0.787576 0.250000 0.906685 O\n0.719612 0.528320 0.169281 O\n0.212426 0.750000 0.093315 O\n0.210301 0.250000 0.556660 O\n0.219612 0.471680 0.330719 O\n",
"nsites": 28,
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"elements": [
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],
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"density": 4.259267271949581,
"density_atomic": 0.08901572660746448,
"volume": 314.5511592965196,
"volume_molar": 6.765254848231513,
"formula_full": "Li4 Fe4 As4 O16",
"formula_reduced": "LiFeAsO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 62
},
{
"id": "jvasp-57547",
"created_at": "2022-09-04T14:37:18.540870Z",
"updated_at": "2022-09-04T14:37:18.540901Z",
"structure_string": "Li4 Zn4 P4 O16\n1.0\n4.989313 0.000000 0.000000\n0.000000 6.654800 0.000000\n0.000000 0.000000 10.070353\nLi Zn P O\n4 4 4 16\ndirect\n0.180027 0.712830 0.654833 Li\n0.680027 0.212830 0.845166 Li\n0.819972 0.212830 0.345166 Li\n0.319973 0.712830 0.154833 Li\n0.820051 0.713472 0.344028 Zn\n0.179948 0.213472 0.655971 Zn\n0.679948 0.713472 0.844028 Zn\n0.320051 0.213472 0.155972 Zn\n0.678953 0.463132 0.592208 P\n0.178954 0.963132 0.907791 P\n0.321046 0.963132 0.407791 P\n0.821046 0.463132 0.092209 P\n0.629824 0.964079 0.387841 O\n0.744437 0.462638 0.943198 O\n0.702950 0.654277 0.158532 O\n0.255563 0.962638 0.056802 O\n0.870175 0.964079 0.887841 O\n0.370175 0.464079 0.612159 O\n0.791444 0.270573 0.659607 O\n0.297049 0.154277 0.841468 O\n0.129825 0.464079 0.112159 O\n0.755562 0.462638 0.443198 O\n0.797049 0.654277 0.658532 O\n0.708555 0.270573 0.159607 O\n0.244437 0.962638 0.556801 O\n0.208556 0.770573 0.340393 O\n0.202950 0.154277 0.341468 O\n0.291444 0.770573 0.840393 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
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"Zn",
"P",
"O"
],
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"density": 3.3238393710974017,
"density_atomic": 0.08374089134122051,
"volume": 334.3647237513618,
"volume_molar": 7.191397970032914,
"formula_full": "Li4 Zn4 P4 O16",
"formula_reduced": "LiZnPO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 33
}
]
}