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{
"count": 55712,
"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=-formula_anonymous&page=95",
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"results": [
{
"id": "jvasp-29573",
"created_at": "2022-09-04T14:37:32.469925Z",
"updated_at": "2022-09-04T14:37:32.469951Z",
"structure_string": "Tl4 Cu4 P4 Se12\n1.0\n7.661949 -0.013176 0.000000\n-0.045342 8.651862 0.000000\n0.000000 0.000000 9.247349\nTl Cu P Se\n4 4 4 12\ndirect\n0.457105 0.745574 0.026223 Tl\n0.542895 0.254425 0.973777 Tl\n0.957105 0.245574 0.473777 Tl\n0.042895 0.754425 0.526223 Tl\n0.819004 0.731383 0.834432 Cu\n0.319004 0.231383 0.665569 Cu\n0.680996 0.768616 0.334432 Cu\n0.180996 0.268617 0.165568 Cu\n0.497981 0.569693 0.604077 P\n0.502019 0.430306 0.395923 P\n0.997981 0.069693 0.895923 P\n0.002019 0.930306 0.104077 P\n0.262174 0.492084 0.730118 Se\n0.762174 0.992084 0.769882 Se\n0.983115 0.311622 0.971283 Se\n0.516885 0.188378 0.471283 Se\n0.258329 0.502253 0.278399 Se\n0.241673 0.997746 0.778399 Se\n0.016885 0.688378 0.028717 Se\n0.237826 0.007916 0.230118 Se\n0.737826 0.507915 0.269882 Se\n0.741672 0.497746 0.721601 Se\n0.758329 0.002253 0.221601 Se\n0.483115 0.811622 0.528717 Se\n",
"nsites": 24,
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"Cu",
"P",
"Se"
],
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"density": 5.805450062632954,
"density_atomic": 0.03915155958895355,
"volume": 613.0024002101694,
"volume_molar": 15.38161141784789,
"formula_full": "Tl4 Cu4 P4 Se12",
"formula_reduced": "TlCuPSe3",
"formula_anonymous": "ABCD3",
"energy_above_hull": 1.0853081083333331,
"spacegroup": 14
},
{
"id": "jvasp-28670",
"created_at": "2022-09-04T14:37:32.498257Z",
"updated_at": "2022-09-04T14:37:32.498265Z",
"structure_string": "Mo2 W2 Se2 S6\n1.0\n3.223463 -0.000000 -0.000000\n-1.611732 2.791594 -0.000039\n-0.000000 -0.000459 33.597525\nMo W Se S\n2 2 2 6\ndirect\n0.333291 0.666582 0.095798 Mo\n0.666666 0.333335 0.659319 Mo\n0.333374 0.666747 0.466782 W\n0.666667 0.333333 0.281016 W\n0.333342 0.666684 0.710193 Se\n0.333326 0.666653 0.608391 Se\n0.333335 0.666671 0.327589 S\n0.666613 0.333226 0.049510 S\n0.666697 0.333392 0.420212 S\n0.666637 0.333274 0.142125 S\n0.666716 0.333432 0.513371 S\n0.333330 0.666661 0.234444 S\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Mo",
"W",
"Se",
"S"
],
"chemical_system": "Mo-S-Se-W",
"density": 4.997424156707657,
"density_atomic": 0.03969163733656641,
"volume": 302.33068740011015,
"volume_molar": 15.172316296591848,
"formula_full": "Mo2 W2 Se2 S6",
"formula_reduced": "MoWSeS3",
"formula_anonymous": "ABCD3",
"energy_above_hull": 3.751744877777777,
"spacegroup": 156
},
{
"id": "jvasp-41970",
"created_at": "2022-09-04T14:37:32.433669Z",
"updated_at": "2022-09-04T14:37:32.433682Z",
"structure_string": "Ba2 Na2 H6 Pd2\n1.0\n3.032506 -5.252455 0.000000\n3.032506 5.252455 0.000000\n0.000000 0.000000 6.146438\nBa Na H Pd\n2 2 6 2\ndirect\n0.333334 0.666668 0.250000 Ba\n0.666668 0.333334 0.750000 Ba\n0.000000 0.000000 0.000000 Na\n0.000000 0.000000 0.500000 Na\n0.833208 0.166793 0.250000 H\n0.333588 0.166793 0.250000 H\n0.833208 0.666414 0.250000 H\n0.166793 0.333588 0.750000 H\n0.666414 0.833208 0.750000 H\n0.166793 0.833208 0.750000 H\n0.666668 0.333334 0.250000 Pd\n0.333334 0.666668 0.750000 Pd\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Ba",
"Na",
"H",
"Pd"
],
"chemical_system": "Ba-H-Na-Pd",
"density": 4.57551606772851,
"density_atomic": 0.06128634703661187,
"volume": 195.80217422375193,
"volume_molar": 9.826235452412316,
"formula_full": "Ba2 Na2 H6 Pd2",
"formula_reduced": "BaNaH3Pd",
"formula_anonymous": "ABCD3",
"energy_above_hull": 1.4809667783333331,
"spacegroup": 194
},
{
"id": "jvasp-46292",
"created_at": "2022-09-04T14:38:11.876647Z",
"updated_at": "2022-09-04T14:38:11.876677Z",
"structure_string": "Li2 Mn2 B2 O6\n1.0\n5.161043 -0.003019 -0.028621\n-2.539287 4.535444 0.015874\n-2.391102 -1.364656 5.267420\nLi Mn B O\n2 2 2 6\ndirect\n0.445351 0.376928 0.680356 Li\n0.554647 0.623070 0.319644 Li\n0.160716 0.747990 0.763994 Mn\n0.839282 0.252008 0.236006 Mn\n0.813763 0.075102 0.739883 B\n0.186235 0.924896 0.260116 B\n0.047997 0.311501 0.686783 O\n0.620447 0.127054 0.821647 O\n0.759997 0.787578 0.702415 O\n0.240001 0.212420 0.297584 O\n0.379551 0.872944 0.178353 O\n0.952001 0.688497 0.313216 O\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Li",
"Mn",
"B",
"O"
],
"chemical_system": "B-Li-Mn-O",
"density": 3.2597261488576432,
"density_atomic": 0.09759291659725769,
"volume": 122.95974357976299,
"volume_molar": 6.170674030423658,
"formula_full": "Li2 Mn2 B2 O6",
"formula_reduced": "LiMnBO3",
"formula_anonymous": "ABCD3",
"energy_above_hull": 2.713261720785441,
"spacegroup": 2
},
{
"id": "jvasp-107013",
"created_at": "2022-09-04T14:36:53.538064Z",
"updated_at": "2022-09-04T14:36:53.538085Z",
"structure_string": "Zr1 Sc1 Mn1 Ni3\n1.0\n4.283119 -0.000000 -2.479719\n-1.423741 4.039563 2.479719\n-0.023775 0.016829 4.897824\nZr Sc Mn Ni\n1 1 1 3\ndirect\n0.997323 0.002676 0.991971 Zr\n0.251248 0.748751 0.753745 Sc\n0.625198 0.374801 0.875595 Mn\n0.625020 0.374979 0.376228 Ni\n0.625020 0.873812 0.376228 Ni\n0.126187 0.374979 0.376228 Ni\n",
"nsites": 6,
"nelements": 4,
"elements": [
"Zr",
"Sc",
"Mn",
"Ni"
],
"chemical_system": "Mn-Ni-Sc-Zr",
"density": 7.225831217859582,
"density_atomic": 0.07110325346811118,
"volume": 84.38432430790128,
"volume_molar": 8.469571315327851,
"formula_full": "Zr1 Sc1 Mn1 Ni3",
"formula_reduced": "ZrScMnNi3",
"formula_anonymous": "ABCD3",
"energy_above_hull": 2.567460698563218,
"spacegroup": 160
},
{
"id": "jvasp-52314",
"created_at": "2022-09-04T14:36:49.163159Z",
"updated_at": "2022-09-04T14:36:49.163194Z",
"structure_string": "Li2 Cu2 C2 O6\n1.0\n3.550881 0.020596 -0.381706\n-0.623539 -4.456754 0.310720\n0.861091 0.669024 -8.556231\nLi Cu C O\n2 2 2 6\ndirect\n0.839821 0.189104 0.634423 Li\n0.160139 0.810833 0.365465 Li\n-0.000020 0.499967 0.999938 Cu\n0.499972 -0.000022 0.999938 Cu\n0.214962 0.769630 0.716177 C\n0.784999 0.230306 0.283700 C\n0.058281 0.524655 0.779788 O\n0.149362 0.812505 0.583583 O\n0.439023 0.977855 0.790185 O\n0.941683 0.475278 0.220085 O\n0.850585 0.187433 0.416299 O\n0.560939 0.022071 0.209694 O\n",
"nsites": 12,
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"elements": [
"Li",
"Cu",
"C",
"O"
],
"chemical_system": "C-Cu-Li-O",
"density": 3.2522491571644174,
"density_atomic": 0.09005111525099475,
"volume": 133.2576500196919,
"volume_molar": 6.687469381378345,
"formula_full": "Li2 Cu2 C2 O6",
"formula_reduced": "LiCuCO3",
"formula_anonymous": "ABCD3",
"energy_above_hull": 2.260570158333333,
"spacegroup": 2
},
{
"id": "jvasp-57632",
"created_at": "2022-09-04T14:37:28.291767Z",
"updated_at": "2022-09-04T14:37:28.291794Z",
"structure_string": "K2 Pr2 Pd2 O6\n1.0\n3.974641 0.000000 0.000000\n-1.987320 6.472343 -1.747191\n0.000000 -0.004180 7.426466\nK Pr Pd O\n2 2 2 6\ndirect\n0.643722 0.287444 0.565306 K\n0.356278 0.712556 0.434694 K\n0.350397 0.700793 0.919142 Pr\n0.649603 0.299206 0.080858 Pr\n0.993717 0.987433 0.231580 Pd\n0.006283 0.012566 0.768421 Pd\n0.167466 0.334932 0.863077 O\n0.152138 0.304277 0.285849 O\n0.506449 0.012898 0.804061 O\n0.847861 0.695723 0.714151 O\n0.832534 0.665068 0.136923 O\n0.493550 0.987102 0.195940 O\n",
"nsites": 12,
"nelements": 4,
"elements": [
"K",
"Pr",
"Pd",
"O"
],
"chemical_system": "K-O-Pd-Pr",
"density": 5.814348877245955,
"density_atomic": 0.06282111033899343,
"volume": 191.0185912863678,
"volume_molar": 9.586173704195136,
"formula_full": "K2 Pr2 Pd2 O6",
"formula_reduced": "KPrPdO3",
"formula_anonymous": "ABCD3",
"energy_above_hull": 1.4302656749999998,
"spacegroup": 12
},
{
"id": "jvasp-29193",
"created_at": "2022-09-04T14:37:19.037115Z",
"updated_at": "2022-09-04T14:37:19.037130Z",
"structure_string": "Te2 Mo2 W2 Se6\n1.0\n3.383684 -0.000003 0.000012\n-1.691844 2.930370 -0.000035\n0.000131 -0.000323 36.079222\nTe Mo W Se\n2 2 2 6\ndirect\n0.333331 0.666671 0.334189 Te\n0.333330 0.666645 0.229754 Te\n0.333326 0.666617 0.090348 Mo\n0.666660 0.333320 0.281971 Mo\n0.333341 0.666668 0.474388 W\n0.666675 0.333396 0.656204 W\n0.333343 0.666736 0.702232 Se\n0.666647 0.333261 0.044542 Se\n0.666675 0.333332 0.428289 Se\n0.666652 0.333280 0.136246 Se\n0.666682 0.333355 0.520459 Se\n0.333343 0.666725 0.610126 Se\n",
"nsites": 12,
"nelements": 4,
"elements": [
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"W",
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],
"chemical_system": "Mo-Se-Te-W",
"density": 5.980962265554187,
"density_atomic": 0.03354378355557967,
"volume": 357.7413973029265,
"volume_molar": 17.95307541864423,
"formula_full": "Te2 Mo2 W2 Se6",
"formula_reduced": "TeMoWSe3",
"formula_anonymous": "ABCD3",
"energy_above_hull": 3.444827294444445,
"spacegroup": 156
},
{
"id": "jvasp-28854",
"created_at": "2022-09-04T14:37:30.310056Z",
"updated_at": "2022-09-04T14:37:30.310083Z",
"structure_string": "Te6 Mo2 W2 Se2\n1.0\n3.509263 0.000000 -0.000000\n-1.754633 3.037974 0.001869\n-0.000000 0.023761 34.269035\nTe Mo W Se\n6 2 2 2\ndirect\n0.333166 0.666333 0.735888 Te\n0.667862 0.335724 0.022321 Te\n0.666077 0.332156 0.417816 Te\n0.666560 0.333120 0.129680 Te\n0.665421 0.330842 0.524786 Te\n0.334493 0.668987 0.628456 Te\n0.332577 0.665152 0.471287 Mo\n0.666677 0.333356 0.273435 Mo\n0.333559 0.667116 0.075959 W\n0.666887 0.333774 0.682237 W\n0.332796 0.665593 0.320597 Se\n0.333920 0.667839 0.226287 Se\n",
"nsites": 12,
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],
"chemical_system": "Mo-Se-Te-W",
"density": 6.740808909567351,
"density_atomic": 0.03284578048685586,
"volume": 365.3437312839051,
"volume_molar": 18.334594796460767,
"formula_full": "Te6 Mo2 W2 Se2",
"formula_reduced": "Te3MoWSe",
"formula_anonymous": "ABCD3",
"energy_above_hull": 3.309693761111112,
"spacegroup": 156
},
{
"id": "jvasp-28982",
"created_at": "2022-09-04T14:37:32.567771Z",
"updated_at": "2022-09-04T14:37:32.567788Z",
"structure_string": "Te6 Mo2 W2 S2\n1.0\n3.453266 -0.000000 0.000001\n-1.726633 2.990654 0.000025\n0.000014 0.000337 39.335739\nTe Mo W S\n6 2 2 2\ndirect\n0.333360 0.666720 0.704915 Te\n0.666642 0.333282 0.046786 Te\n0.666649 0.333296 0.422406 Te\n0.666643 0.333283 0.141145 Te\n0.666649 0.333296 0.516813 Te\n0.333354 0.666708 0.610173 Te\n0.333314 0.666626 0.093858 Mo\n0.333296 0.666593 0.469663 Mo\n0.666697 0.333396 0.281772 W\n0.666690 0.333379 0.657623 W\n0.333356 0.666712 0.319837 S\n0.333353 0.666705 0.243756 S\n",
"nsites": 12,
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],
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"density": 5.678825058688473,
"density_atomic": 0.02953913195948053,
"volume": 406.2407797378969,
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"formula_full": "Te6 Mo2 W2 S2",
"formula_reduced": "Te3MoWS",
"formula_anonymous": "ABCD3",
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},
{
"id": "jvasp-26464",
"created_at": "2022-09-04T14:37:57.208662Z",
"updated_at": "2022-09-04T14:37:57.208687Z",
"structure_string": "Sm4 Se4 Cl4 O12\n1.0\n7.123052 -0.000000 0.000000\n0.000000 7.196277 0.000000\n0.000000 0.000000 9.052771\nSm Se Cl O\n4 4 4 12\ndirect\n0.250000 0.109204 0.539297 Sm\n0.750000 0.390796 0.039297 Sm\n0.750000 0.890796 0.460703 Sm\n0.250000 0.609204 0.960703 Sm\n0.750000 0.798802 0.868480 Se\n0.250000 0.701199 0.368480 Se\n0.750000 0.298802 0.631520 Se\n0.250000 0.201199 0.131520 Se\n0.250000 0.458332 0.676983 Cl\n0.750000 0.041669 0.176983 Cl\n0.750000 0.541669 0.323017 Cl\n0.250000 0.958332 0.823017 Cl\n0.425573 0.350010 0.065323 O\n0.425573 0.850011 0.434677 O\n0.574427 0.149990 0.565323 O\n0.250000 0.752370 0.185270 O\n0.750000 0.247631 0.814730 O\n0.574427 0.649990 0.934677 O\n0.925573 0.149990 0.565323 O\n0.074427 0.350010 0.065323 O\n0.750000 0.747631 0.685270 O\n0.925573 0.649990 0.934677 O\n0.074427 0.850011 0.434677 O\n0.250000 0.252370 0.314730 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
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],
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"density": 4.476930205633426,
"density_atomic": 0.05171966705439109,
"volume": 464.0401102110799,
"volume_molar": 11.643811924904318,
"formula_full": "Sm4 Se4 Cl4 O12",
"formula_reduced": "SmSeClO3",
"formula_anonymous": "ABCD3",
"energy_above_hull": 1.5436094681944446,
"spacegroup": 62
},
{
"id": "jvasp-120724",
"created_at": "2022-09-04T14:38:53.795992Z",
"updated_at": "2022-09-04T14:38:53.796017Z",
"structure_string": "Rb4 Cu4 Te4 S12\n1.0\n10.570131 0.000000 0.000000\n-0.000000 7.103955 2.022549\n-0.000000 0.003138 8.083214\nRb Cu Te S\n4 4 4 12\ndirect\n0.239847 0.474456 0.883383 Rb\n0.760153 0.525545 0.116617 Rb\n0.739847 0.525545 0.616616 Rb\n0.260153 0.474456 0.383383 Rb\n0.249507 0.914661 0.520336 Cu\n0.750493 0.085340 0.479663 Cu\n0.749507 0.085340 0.979663 Cu\n0.250493 0.914661 0.020336 Cu\n0.999171 0.063928 0.732935 Te\n0.000828 0.936073 0.267064 Te\n0.499171 0.936074 0.767064 Te\n0.500828 0.063927 0.232936 Te\n0.938116 0.263260 0.914804 S\n0.060201 0.738542 0.548604 S\n0.939799 0.261459 0.451395 S\n0.560201 0.261459 0.951395 S\n0.439799 0.738542 0.048605 S\n0.729921 0.892978 0.776180 S\n0.270079 0.107023 0.223819 S\n0.229921 0.107023 0.723819 S\n0.770079 0.892978 0.276181 S\n0.438116 0.736741 0.585195 S\n0.561884 0.263260 0.414805 S\n0.061884 0.736741 0.085195 S\n",
"nsites": 24,
"nelements": 4,
"elements": [
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"Cu",
"Te",
"S"
],
"chemical_system": "Cu-Rb-S-Te",
"density": 4.080173206166361,
"density_atomic": 0.03954527475940322,
"volume": 606.8993108789361,
"volume_molar": 15.228471155249803,
"formula_full": "Rb4 Cu4 Te4 S12",
"formula_reduced": "RbCuTeS3",
"formula_anonymous": "ABCD3",
"energy_above_hull": 0.8821930361111112,
"spacegroup": 14
}
]
}