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{
"count": 55712,
"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=energy_above_hull&page=4048",
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"results": [
{
"id": "jvasp-29145",
"created_at": "2022-09-04T14:37:37.598587Z",
"updated_at": "2022-09-04T14:37:37.598607Z",
"structure_string": "Te2 Mo2 W2 Se6\n1.0\n3.381961 0.000000 -0.000000\n-1.690980 2.928828 -0.000009\n-0.000000 -0.000111 38.353537\nTe Mo W Se\n2 2 2 6\ndirect\n0.333358 0.666716 0.706447 Te\n0.333355 0.666713 0.608544 Te\n0.333307 0.666614 0.093919 Mo\n0.666692 0.333384 0.657561 Mo\n0.333313 0.666626 0.469639 W\n0.666688 0.333376 0.281795 W\n0.333355 0.666710 0.325100 Se\n0.666637 0.333274 0.050918 Se\n0.666648 0.333296 0.426355 Se\n0.666646 0.333290 0.137033 Se\n0.666649 0.333297 0.512937 Se\n0.333353 0.666708 0.238498 Se\n",
"nsites": 12,
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"elements": [
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"W",
"Se"
],
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"density": 5.632126196581158,
"density_atomic": 0.03158736231858223,
"volume": 379.8987670756109,
"volume_molar": 19.065032082331523,
"formula_full": "Te2 Mo2 W2 Se6",
"formula_reduced": "TeMoWSe3",
"formula_anonymous": "ABCD3",
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"spacegroup": 156
},
{
"id": "jvasp-60751",
"created_at": "2022-09-04T14:35:57.012944Z",
"updated_at": "2022-09-04T14:35:57.012966Z",
"structure_string": "P4 W2 O16\n1.0\n4.918943 0.000000 -1.673803\n-0.491085 6.797925 -1.443191\n0.038258 0.006007 8.177187\nP W O\n4 2 16\ndirect\n0.659457 0.613724 0.318916 P\n0.662648 0.046369 0.325296 P\n0.340542 0.386276 0.681085 P\n0.337351 0.953631 0.674704 P\n0.900230 0.705581 0.800462 W\n0.099769 0.294419 0.199538 W\n0.240953 0.881050 0.481909 O\n0.851532 0.501209 0.229034 O\n0.757600 0.640611 0.515203 O\n0.242399 0.359389 0.484797 O\n0.013088 0.754038 0.026177 O\n0.759045 0.118950 0.518092 O\n0.623519 0.892211 0.777850 O\n0.377501 0.501209 0.229034 O\n0.148467 0.498791 0.770966 O\n0.622498 0.498791 0.770966 O\n0.845670 0.107789 0.222150 O\n0.373248 0.187547 0.746497 O\n0.154329 0.892211 0.777850 O\n0.376480 0.107789 0.222150 O\n0.626751 0.812453 0.253504 O\n-0.013089 0.245961 -0.026177 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"P",
"W",
"O"
],
"chemical_system": "O-P-W",
"density": 4.531895881114178,
"density_atomic": 0.0803164097190371,
"volume": 273.9166264647587,
"volume_molar": 7.498020368523263,
"formula_full": "P4 W2 O16",
"formula_reduced": "P2WO8",
"formula_anonymous": "AB2C8",
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"spacegroup": 12
},
{
"id": "jvasp-120008",
"created_at": "2022-09-04T14:38:37.065438Z",
"updated_at": "2022-09-04T14:38:37.065458Z",
"structure_string": "C1 Br1 N1\n1.0\n3.105814 1.793143 1.897704\n-3.105814 1.793143 1.897704\n0.000000 -3.586286 1.897704\nC Br N\n1 1 1\ndirect\n0.330502 0.330502 0.330502 C\n0.014185 0.014185 0.014182 Br\n0.535317 0.535317 0.535317 N\n",
"nsites": 3,
"nelements": 3,
"elements": [
"C",
"Br",
"N"
],
"chemical_system": "Br-C-N",
"density": 2.773720638421647,
"density_atomic": 0.047309805532965044,
"volume": 63.41180155368906,
"volume_molar": 12.72915982671674,
"formula_full": "C1 Br1 N1",
"formula_reduced": "CBrN",
"formula_anonymous": "ABC",
"energy_above_hull": 3.446725784999999,
"spacegroup": 160
},
{
"id": "jvasp-47326",
"created_at": "2022-09-04T14:38:00.911847Z",
"updated_at": "2022-09-04T14:38:00.911865Z",
"structure_string": "Mn5 O7 F1\n1.0\n-3.036807 -1.753301 4.597195\n-3.036807 1.753301 -4.597195\n0.000000 -3.506602 -4.597195\nMn O F\n5 7 1\ndirect\n0.873220 0.629541 0.629540 Mn\n0.378534 0.621467 0.621466 Mn\n0.984941 0.015060 0.015059 Mn\n0.370460 0.629540 0.126781 Mn\n0.370460 0.126781 0.629540 Mn\n0.607632 0.816155 0.392369 O\n0.576802 0.860652 0.860651 O\n0.607631 0.392370 0.816154 O\n0.139349 0.860651 0.423199 O\n0.126919 0.873082 0.873081 O\n0.139349 0.423199 0.860651 O\n0.183846 0.392369 0.392369 O\n0.628552 0.371449 0.371448 F\n",
"nsites": 13,
"nelements": 3,
"elements": [
"Mn",
"O",
"F"
],
"chemical_system": "F-Mn-O",
"density": 4.5869033273466515,
"density_atomic": 0.08851675897069038,
"volume": 146.86484402693227,
"volume_molar": 6.803390487889473,
"formula_full": "Mn5 O7 F1",
"formula_reduced": "Mn5O7F",
"formula_anonymous": "AB5C7",
"energy_above_hull": 3.4468031530305043,
"spacegroup": 160
},
{
"id": "jvasp-19617",
"created_at": "2022-09-04T14:38:30.930785Z",
"updated_at": "2022-09-04T14:38:30.930801Z",
"structure_string": "Th2 Ir4\n1.0\n4.736192 -0.000000 2.734442\n1.578730 4.465325 2.734442\n0.000000 -0.000000 5.468884\nTh Ir\n2 4\ndirect\n0.875000 0.874999 0.874999 Th\n0.125000 0.125000 0.125000 Th\n0.500000 0.000000 0.500000 Ir\n0.000000 0.499999 0.500000 Ir\n0.500000 0.499999 0.500000 Ir\n0.500000 0.499999 -0.000000 Ir\n",
"nsites": 6,
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"elements": [
"Th",
"Ir"
],
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"density": 17.701554477900537,
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"volume": 115.65944000854668,
"volume_molar": 11.608623799237398,
"formula_full": "Th2 Ir4",
"formula_reduced": "ThIr2",
"formula_anonymous": "AB2",
"energy_above_hull": 3.4471792666666663,
"spacegroup": 227
},
{
"id": "jvasp-41268",
"created_at": "2022-09-04T14:37:44.722295Z",
"updated_at": "2022-09-04T14:37:44.722305Z",
"structure_string": "Mn2 Pt1 Rh1\n1.0\n-0.000003 3.077992 3.077989\n3.077992 -0.000002 3.077988\n3.077995 3.077994 -0.000005\nMn Pt Rh\n2 1 1\ndirect\n0.999998 0.000001 0.000001 Mn\n0.500002 0.500001 0.499998 Mn\n0.250000 0.250000 0.249999 Pt\n0.750001 0.750001 0.749998 Rh\n",
"nsites": 4,
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"elements": [
"Mn",
"Pt",
"Rh"
],
"chemical_system": "Mn-Pt-Rh",
"density": 11.612698333975043,
"density_atomic": 0.06858465701387817,
"volume": 58.322082141354095,
"volume_molar": 8.780594701787916,
"formula_full": "Mn2 Pt1 Rh1",
"formula_reduced": "Mn2PtRh",
"formula_anonymous": "ABC2",
"energy_above_hull": 3.4471947206896547,
"spacegroup": 225
},
{
"id": "jvasp-106346",
"created_at": "2022-09-04T14:38:38.585663Z",
"updated_at": "2022-09-04T14:38:38.585681Z",
"structure_string": "Nb2 Fe1 S4\n1.0\n3.349881 0.000000 0.000000\n-1.674940 2.901082 -0.000000\n-0.000000 -0.000000 11.858821\nNb Fe S\n2 1 4\ndirect\n0.000000 0.000000 0.256918 Nb\n0.000000 0.000000 0.743082 Nb\n0.000000 0.000000 0.500000 Fe\n0.333333 0.666667 0.875657 S\n0.666667 0.333333 0.124343 S\n0.666667 0.333333 0.396215 S\n0.333333 0.666667 0.603785 S\n",
"nsites": 7,
"nelements": 3,
"elements": [
"Nb",
"Fe",
"S"
],
"chemical_system": "Fe-Nb-S",
"density": 5.329953035083377,
"density_atomic": 0.06073893073635482,
"volume": 115.24733667743354,
"volume_molar": 9.914795481237364,
"formula_full": "Nb2 Fe1 S4",
"formula_reduced": "Nb2FeS4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 3.447579185714285,
"spacegroup": 164
},
{
"id": "jvasp-29070",
"created_at": "2022-09-04T14:37:35.668632Z",
"updated_at": "2022-09-04T14:37:35.668650Z",
"structure_string": "Te2 Mo2 W2 Se6\n1.0\n3.386506 -0.000001 0.000003\n-1.693253 2.932802 -0.000012\n0.000036 -0.000123 36.128433\nTe Mo W Se\n2 2 2 6\ndirect\n0.333326 0.666651 0.334992 Te\n0.333330 0.666656 0.230188 Te\n0.333332 0.666641 0.091134 Mo\n0.333340 0.666690 0.474080 Mo\n0.666662 0.333321 0.282589 W\n0.666671 0.333348 0.655111 W\n0.333339 0.666685 0.701047 Se\n0.666659 0.333292 0.045420 Se\n0.666677 0.333361 0.428282 Se\n0.666668 0.333316 0.136941 Se\n0.666679 0.333365 0.519844 Se\n0.333337 0.666676 0.609121 Se\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Te",
"Mo",
"W",
"Se"
],
"chemical_system": "Mo-Se-Te-W",
"density": 5.962887516850876,
"density_atomic": 0.03344241266718314,
"volume": 358.8257856699297,
"volume_molar": 18.0074949135159,
"formula_full": "Te2 Mo2 W2 Se6",
"formula_reduced": "TeMoWSe3",
"formula_anonymous": "ABCD3",
"energy_above_hull": 3.447830627777778,
"spacegroup": 156
},
{
"id": "jvasp-29210",
"created_at": "2022-09-04T14:37:41.086755Z",
"updated_at": "2022-09-04T14:37:41.086780Z",
"structure_string": "Te2 Mo2 W2 Se6\n1.0\n3.386453 0.000001 -0.000013\n-1.693226 2.932755 -0.000006\n-0.000138 -0.000177 36.159863\nTe Mo W Se\n2 2 2 6\ndirect\n0.666661 0.333374 0.416165 Te\n0.666666 0.333364 0.520874 Te\n0.333333 0.666635 0.096707 Mo\n0.666616 0.333305 0.277163 Mo\n0.333331 0.666703 0.468522 W\n0.666717 0.333362 0.660521 W\n0.333289 0.666643 0.322923 Se\n0.333389 0.666697 0.706415 Se\n0.666654 0.333285 0.051025 Se\n0.666676 0.333315 0.142449 Se\n0.333278 0.666636 0.231435 Se\n0.333374 0.666683 0.614550 Se\n",
"nsites": 12,
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"elements": [
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"Mo",
"W",
"Se"
],
"chemical_system": "Mo-Se-Te-W",
"density": 5.957891289496935,
"density_atomic": 0.03341439169639049,
"volume": 359.1266933432241,
"volume_molar": 18.022595816552087,
"formula_full": "Te2 Mo2 W2 Se6",
"formula_reduced": "TeMoWSe3",
"formula_anonymous": "ABCD3",
"energy_above_hull": 3.447865627777778,
"spacegroup": 156
},
{
"id": "jvasp-29152",
"created_at": "2022-09-04T14:37:40.985995Z",
"updated_at": "2022-09-04T14:37:40.986014Z",
"structure_string": "Te2 Mo2 W2 Se6\n1.0\n3.386359 -0.000000 0.000000\n-1.693180 2.932680 -0.000012\n0.000000 -0.000151 36.190690\nTe Mo W Se\n2 2 2 6\ndirect\n0.666659 0.333316 0.416801 Te\n0.666666 0.333331 0.521421 Te\n0.333333 0.666665 0.096399 Mo\n0.666698 0.333395 0.660225 Mo\n0.333328 0.666656 0.469110 W\n0.666645 0.333289 0.277185 W\n0.333311 0.666622 0.323115 Se\n0.333380 0.666759 0.705864 Se\n0.666679 0.333357 0.050754 Se\n0.666653 0.333305 0.142097 Se\n0.333304 0.666611 0.231280 Se\n0.333348 0.666697 0.614497 Se\n",
"nsites": 12,
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"elements": [
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],
"chemical_system": "Mo-Se-Te-W",
"density": 5.953134891992532,
"density_atomic": 0.0333877157935327,
"volume": 359.41362608353205,
"volume_molar": 18.036995394475312,
"formula_full": "Te2 Mo2 W2 Se6",
"formula_reduced": "TeMoWSe3",
"formula_anonymous": "ABCD3",
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"spacegroup": 156
},
{
"id": "jvasp-26949",
"created_at": "2022-09-04T14:38:36.087837Z",
"updated_at": "2022-09-04T14:38:36.087854Z",
"structure_string": "Tb8 Ti12 Si16\n1.0\n7.087031 0.000000 0.000000\n-0.000000 7.087031 0.000000\n-0.000000 0.000000 13.019942\nTb Ti Si\n8 12 16\ndirect\n0.339840 0.002125 0.466951 Tb\n0.497875 0.839840 0.716951 Tb\n0.502125 0.160159 0.216951 Tb\n0.839840 0.497875 0.283049 Tb\n0.160159 0.502125 0.783049 Tb\n0.660159 0.997875 0.966951 Tb\n0.002125 0.339840 0.533049 Tb\n0.997875 0.660159 0.033049 Tb\n0.992092 0.846259 0.623628 Ti\n0.007908 0.153741 0.123628 Ti\n0.346259 0.507908 0.373628 Ti\n0.653741 0.492092 0.873628 Ti\n0.507908 0.346259 0.626372 Ti\n0.846259 0.992092 0.376372 Ti\n0.153741 0.007908 0.876372 Ti\n0.672301 0.672301 0.500000 Ti\n0.827699 0.172301 0.750000 Ti\n0.172301 0.827699 0.250000 Ti\n0.327699 0.327699 0.000000 Ti\n0.492092 0.653741 0.126372 Ti\n0.709614 0.045230 0.565112 Si\n0.209614 0.454770 0.184888 Si\n0.790386 0.545230 0.684888 Si\n0.454770 0.209614 0.815112 Si\n0.545230 0.790386 0.315112 Si\n0.290386 0.954770 0.065112 Si\n0.870821 0.798234 0.815851 Si\n0.298234 0.629178 0.565851 Si\n0.798234 0.870821 0.184149 Si\n0.701766 0.370821 0.065851 Si\n0.629178 0.298234 0.434149 Si\n0.370821 0.701766 0.934149 Si\n0.201766 0.129179 0.684149 Si\n0.954770 0.290386 0.934887 Si\n0.129179 0.201766 0.315851 Si\n0.045230 0.709614 0.434888 Si\n",
"nsites": 36,
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"elements": [
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],
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"density": 5.8281020798953,
"density_atomic": 0.05505094599473039,
"volume": 653.9397161939053,
"volume_molar": 10.939213942983748,
"formula_full": "Tb8 Ti12 Si16",
"formula_reduced": "Tb2Ti3Si4",
"formula_anonymous": "A2B3C4",
"energy_above_hull": 3.447899577777777,
"spacegroup": 92
},
{
"id": "jvasp-28814",
"created_at": "2022-09-04T14:37:54.374402Z",
"updated_at": "2022-09-04T14:37:54.374414Z",
"structure_string": "Te2 Mo2 W2 Se6\n1.0\n3.386680 -0.000020 -0.000054\n-1.693358 2.932761 -0.000002\n-0.000564 -0.000369 34.752675\nTe Mo W Se\n2 2 2 6\ndirect\n0.333511 0.666874 0.721316 Te\n0.333440 0.666803 0.612467 Te\n0.333026 0.666306 0.090575 Mo\n0.666788 0.333558 0.278691 Mo\n0.333398 0.666670 0.466716 W\n0.666754 0.333402 0.666939 W\n0.333528 0.666989 0.326252 Se\n0.666187 0.332670 0.043065 Se\n0.666889 0.333691 0.418922 Se\n0.666417 0.333066 0.138159 Se\n0.666657 0.333163 0.514527 Se\n0.333404 0.666805 0.231120 Se\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Te",
"Mo",
"W",
"Se"
],
"chemical_system": "Mo-Se-Te-W",
"density": 6.198729257250915,
"density_atomic": 0.03476511358755371,
"volume": 345.17361693005176,
"volume_molar": 17.322367564925756,
"formula_full": "Te2 Mo2 W2 Se6",
"formula_reduced": "TeMoWSe3",
"formula_anonymous": "ABCD3",
"energy_above_hull": 3.4479872944444447,
"spacegroup": 156
}
]
}