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{
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"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=-energy_above_hull&page=1002",
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"results": [
{
"id": "jvasp-112670",
"created_at": "2022-09-04T14:38:43.230656Z",
"updated_at": "2022-09-04T14:38:43.230686Z",
"structure_string": "La2 Mn4 Bi2 O12\n1.0\n5.508252 0.000041 -0.000080\n0.000103 5.609227 0.000004\n0.000120 0.000004 7.815631\nLa Mn Bi O\n2 4 2 12\ndirect\n0.492629 0.459394 0.749999 La\n0.007449 0.959560 0.749999 La\n0.002402 0.499631 0.001264 Mn\n0.497592 -0.000411 0.498730 Mn\n0.002401 0.499631 0.498736 Mn\n0.497592 -0.000411 0.001269 Mn\n0.509205 0.550486 0.250000 Bi\n0.990723 0.050497 0.250000 Bi\n0.085417 0.475426 0.250001 O\n0.414551 0.975391 0.249999 O\n0.211331 0.210047 0.540086 O\n0.288686 0.710030 0.959899 O\n0.790726 0.791114 0.041238 O\n0.211332 0.210044 0.959914 O\n0.790727 0.791112 0.458761 O\n0.709270 0.291095 0.041226 O\n0.571033 0.013113 0.750001 O\n0.288683 0.710029 0.540100 O\n0.709273 0.291097 0.458773 O\n0.928971 0.513126 0.749998 O\n",
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"elements": [
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"formula_full": "La2 Mn4 Bi2 O12",
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"spacegroup": 26
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{
"id": "jvasp-34679",
"created_at": "2022-09-04T14:38:09.409476Z",
"updated_at": "2022-09-04T14:38:09.409490Z",
"structure_string": "Ti2 As4 O14\n1.0\n5.238269 0.003016 -0.854790\n-0.895492 5.161160 -0.854790\n-0.013266 -0.015774 9.576426\nTi As O\n2 4 14\ndirect\n0.000000 0.000000 0.000000 Ti\n-0.000000 0.000000 0.500000 Ti\n0.563045 0.825815 0.197420 As\n0.825814 0.563046 0.697421 As\n0.174186 0.436956 0.302580 As\n0.436955 0.174187 0.802580 As\n0.712143 0.035471 0.352797 O\n0.715672 0.077572 0.869573 O\n0.964530 0.287858 0.147204 O\n0.749584 0.761659 0.072834 O\n0.761658 0.749585 0.572834 O\n0.238342 0.250417 0.427166 O\n0.287857 0.964531 0.647204 O\n0.476900 0.523101 0.250000 O\n0.077570 0.715673 0.369573 O\n0.035470 0.712143 0.852797 O\n0.250416 0.238343 0.927166 O\n0.284328 0.922430 0.130427 O\n0.922430 0.284329 0.630428 O\n0.523100 0.476901 0.750000 O\n",
"nsites": 20,
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"elements": [
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"density": 3.9745104223185974,
"density_atomic": 0.07728316927525164,
"volume": 258.7885588486676,
"volume_molar": 7.792305642321099,
"formula_full": "Ti2 As4 O14",
"formula_reduced": "TiAs2O7",
"formula_anonymous": "AB2C7",
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"spacegroup": 15
},
{
"id": "jvasp-107698",
"created_at": "2022-09-04T14:36:58.830085Z",
"updated_at": "2022-09-04T14:36:58.830106Z",
"structure_string": "Tb1 Pm1 Ir2\n1.0\n4.261244 0.000000 2.460231\n1.420415 4.017540 2.460231\n-0.000000 -0.000000 4.920461\nTb Pm Ir\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Tb\n0.499999 0.500000 0.500000 Pm\n0.249999 0.250000 0.250000 Ir\n0.749998 0.750000 0.750000 Ir\n",
"nsites": 4,
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"elements": [
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],
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"density": 13.569439442888557,
"density_atomic": 0.04748512496422722,
"volume": 84.23690583131851,
"volume_molar": 12.682162602576621,
"formula_full": "Tb1 Pm1 Ir2",
"formula_reduced": "TbPmIr2",
"formula_anonymous": "ABC2",
"energy_above_hull": 2.8569329437499995,
"spacegroup": 225
},
{
"id": "jvasp-42699",
"created_at": "2022-09-04T14:37:10.519945Z",
"updated_at": "2022-09-04T14:37:10.519971Z",
"structure_string": "Li2 V2 P4 O14\n1.0\n5.767814 -0.033580 0.012255\n0.776278 7.008988 0.015021\n2.821168 1.425049 6.378844\nLi V P O\n2 2 4 14\ndirect\n0.909813 0.349196 0.175245 Li\n0.090187 0.650804 0.824754 Li\n0.708310 0.193478 0.892368 V\n0.291690 0.806523 0.107632 V\n0.226377 0.189212 0.763325 P\n0.339010 0.352545 0.313007 P\n0.660990 0.647455 0.686993 P\n0.773623 0.810788 0.236675 P\n0.598841 0.741255 0.477707 O\n0.889531 0.737039 0.673903 O\n0.925673 0.643887 0.140051 O\n0.408334 0.691694 0.859830 O\n0.326930 0.574709 0.302242 O\n0.673070 0.425291 0.697758 O\n0.401159 0.258745 0.522293 O\n0.074327 0.356113 0.859949 O\n0.110469 0.262962 0.326097 O\n0.590375 0.916260 0.132542 O\n0.409625 0.083740 0.867458 O\n0.973469 0.953480 0.215310 O\n0.591666 0.308307 0.140170 O\n0.026531 0.046521 0.784690 O\n",
"nsites": 22,
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"elements": [
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"density_atomic": 0.08537482262232261,
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"volume_molar": 7.053766643405495,
"formula_full": "Li2 V2 P4 O14",
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"formula_anonymous": "ABC2D7",
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},
{
"id": "jvasp-34795",
"created_at": "2022-09-04T14:37:11.455154Z",
"updated_at": "2022-09-04T14:37:11.455179Z",
"structure_string": "H16 N4 Cl4 O4\n1.0\n0.000000 6.851245 -0.012600\n6.007878 0.000000 0.000000\n0.000000 -3.975426 -6.501903\nH N Cl O\n16 4 4 4\ndirect\n0.260542 0.482766 0.319092 H\n0.076098 0.173765 0.131821 H\n0.923901 0.673765 0.368179 H\n0.076097 0.326235 0.631821 H\n0.214553 0.472337 0.861006 H\n0.785445 0.972337 0.638994 H\n0.785446 0.527663 0.138994 H\n0.214553 0.027663 0.361006 H\n0.923901 0.826235 0.868179 H\n0.628073 0.849742 0.728582 H\n0.628073 0.650259 0.228582 H\n0.371926 0.150259 0.271418 H\n0.260541 0.017234 0.819091 H\n0.739457 0.517234 0.680908 H\n0.739457 0.982766 0.180908 H\n0.371925 0.349742 0.771418 H\n0.223351 0.163544 0.278566 N\n0.776648 0.663545 0.221433 N\n0.776647 0.836456 0.721433 N\n0.223351 0.336456 0.778566 N\n0.739256 0.311052 0.891480 Cl\n0.260743 0.811052 0.608520 Cl\n0.260743 0.688948 0.108520 Cl\n0.739256 0.188948 0.391480 Cl\n0.762244 0.855558 0.106319 O\n0.237754 0.355558 0.393681 O\n0.762244 0.644442 0.606319 O\n0.237754 0.144442 0.893680 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
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"N",
"Cl",
"O"
],
"chemical_system": "Cl-H-N-O",
"density": 1.7227315733091328,
"density_atomic": 0.10450543310047324,
"volume": 267.9286537483687,
"volume_molar": 5.76251452324992,
"formula_full": "H16 N4 Cl4 O4",
"formula_reduced": "H4NClO",
"formula_anonymous": "ABCD4",
"energy_above_hull": 2.856865831071428,
"spacegroup": 14
},
{
"id": "jvasp-111394",
"created_at": "2022-09-04T14:38:26.320597Z",
"updated_at": "2022-09-04T14:38:26.320622Z",
"structure_string": "Mn2 Co2 O6\n1.0\n4.118403 0.000295 2.377448\n1.372779 4.474291 2.377345\n0.000319 0.000363 4.755326\nMn Co O\n2 2 6\ndirect\n0.849266 0.452197 0.849257 Mn\n0.150733 0.547804 0.150744 Mn\n0.654140 0.037580 0.654142 Co\n0.345860 0.962419 0.345859 Co\n0.437432 0.749279 0.062924 O\n0.750361 0.749293 0.437434 O\n0.062917 0.749273 0.750371 O\n0.562567 0.250721 0.937074 O\n0.249639 0.250707 0.562567 O\n0.937080 0.250727 0.249631 O\n",
"nsites": 10,
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"elements": [
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"Co",
"O"
],
"chemical_system": "Co-Mn-O",
"density": 6.135482198441497,
"density_atomic": 0.11413129446255464,
"volume": 87.618387639342,
"volume_molar": 5.2765026352836175,
"formula_full": "Mn2 Co2 O6",
"formula_reduced": "MnCoO3",
"formula_anonymous": "ABC3",
"energy_above_hull": 2.8568517282758625,
"spacegroup": 148
},
{
"id": "jvasp-88093",
"created_at": "2022-09-04T14:35:59.484172Z",
"updated_at": "2022-09-04T14:35:59.484206Z",
"structure_string": "Ba3 Ca3 C6 O18\n1.0\n8.747254 0.000000 -0.000000\n-4.373627 7.575344 0.000000\n-0.000000 0.000000 6.115398\nBa Ca C O\n3 3 6 18\ndirect\n-0.000000 0.687587 0.000000 Ba\n0.687587 -0.000000 0.000000 Ba\n0.312413 0.312413 0.000000 Ba\n0.361171 -0.000000 0.500000 Ca\n0.638828 0.638828 0.500000 Ca\n-0.000000 0.361171 0.500000 Ca\n0.333332 0.666667 0.356608 C\n0.333332 0.666667 0.818229 C\n0.666667 0.333333 0.181771 C\n0.000000 0.000000 0.266671 C\n0.666667 0.333333 0.643392 C\n0.000000 0.000000 0.733329 C\n0.653992 0.475148 0.179216 O\n0.513600 0.323558 0.639228 O\n0.145647 0.995203 0.740008 O\n0.178845 0.524852 0.820784 O\n0.346007 0.821154 0.820784 O\n0.676442 0.190042 0.639228 O\n0.323557 0.513600 0.360772 O\n0.854351 0.849556 0.259992 O\n0.821154 0.346007 0.179216 O\n0.809957 0.486399 0.639228 O\n0.150443 0.004796 0.259992 O\n0.849556 0.854352 0.740008 O\n0.190042 0.676442 0.360772 O\n0.524852 0.178846 0.179216 O\n0.995203 0.145648 0.259992 O\n0.004796 0.150443 0.740008 O\n0.475147 0.653993 0.820784 O\n0.486399 0.809957 0.360772 O\n",
"nsites": 30,
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"elements": [
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],
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"density": 3.6563333723193554,
"density_atomic": 0.07403250269045253,
"volume": 405.2274191707002,
"volume_molar": 8.134455193524929,
"formula_full": "Ba3 Ca3 C6 O18",
"formula_reduced": "BaCa(CO3)2",
"formula_anonymous": "ABC2D6",
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"spacegroup": 150
},
{
"id": "jvasp-19898",
"created_at": "2022-09-04T14:36:56.417934Z",
"updated_at": "2022-09-04T14:36:56.417952Z",
"structure_string": "Ho2 Ir4\n1.0\n4.628968 -0.000000 2.672536\n1.542990 4.364233 2.672536\n0.000000 0.000000 5.345073\nHo Ir\n2 4\ndirect\n0.875001 0.874999 0.875001 Ho\n0.125000 0.125000 0.125000 Ho\n0.500000 0.500000 0.500001 Ir\n0.500000 0.500000 0.000001 Ir\n0.000000 0.500000 0.500000 Ir\n0.500000 -0.000000 0.500000 Ir\n",
"nsites": 6,
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],
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"volume": 107.9806029870805,
"volume_molar": 10.837906508964586,
"formula_full": "Ho2 Ir4",
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"spacegroup": 227
},
{
"id": "jvasp-40823",
"created_at": "2022-09-04T14:37:51.285265Z",
"updated_at": "2022-09-04T14:37:51.285292Z",
"structure_string": "V1 Si1 Pt1\n1.0\n3.570129 0.000000 2.061214\n1.190043 3.365949 2.061214\n-0.000000 -0.000000 4.122430\nV Si Pt\n1 1 1\ndirect\n0.500000 0.500000 0.499999 V\n0.000000 0.000000 0.000000 Si\n0.250000 0.250000 0.250000 Pt\n",
"nsites": 3,
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],
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"volume": 49.53871420546845,
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"spacegroup": 216
},
{
"id": "jvasp-40634",
"created_at": "2022-09-04T14:37:50.594183Z",
"updated_at": "2022-09-04T14:37:50.594202Z",
"structure_string": "Na2 Si4 B2 H4 O14\n1.0\n0.000000 5.211210 0.193688\n6.984128 0.000000 0.000000\n0.000000 -0.456596 -8.895998\nNa Si B H O\n2 4 2 4 14\ndirect\n0.064411 0.421759 0.552965 Na\n0.935588 0.921759 0.447035 Na\n0.189498 0.099865 0.868537 Si\n0.810502 0.599865 0.131463 Si\n0.279112 0.531264 0.937041 Si\n0.720887 0.031264 0.062959 Si\n0.242369 0.802859 0.685042 B\n0.757630 0.302859 0.314958 B\n0.575951 0.668307 0.583456 H\n0.424048 0.168307 0.416544 H\n0.770453 0.684076 0.729896 H\n0.229546 0.184076 0.270104 H\n0.786831 0.503988 0.297003 O\n0.234482 0.160672 0.378259 O\n0.765517 0.660672 0.621741 O\n0.418376 0.034471 -0.003164 O\n0.581624 0.534471 0.003164 O\n0.213168 0.003988 0.702996 O\n0.213485 0.332268 0.842896 O\n0.221860 0.708507 0.824153 O\n0.092173 0.548406 0.074138 O\n0.907826 0.048406 0.925862 O\n0.786514 0.832268 0.157104 O\n0.720554 0.219440 0.443133 O\n0.778139 0.208506 0.175847 O\n0.279445 0.719440 0.556867 O\n",
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"formula_full": "Na2 Si4 B2 H4 O14",
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},
{
"id": "jvasp-71885",
"created_at": "2022-09-04T14:36:12.516316Z",
"updated_at": "2022-09-04T14:36:12.516330Z",
"structure_string": "Be1 Si1 P2\n1.0\n-1.661525 1.661525 5.454676\n1.661525 -1.661525 5.454676\n1.661525 1.661525 -5.454676\nBe Si P\n1 1 2\ndirect\n0.749999 0.250000 0.499999 Be\n0.500000 0.500000 0.000000 Si\n0.000000 0.000000 0.000000 P\n0.250000 0.749999 0.499999 P\n",
"nsites": 4,
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"elements": [
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],
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"density_atomic": 0.06640752283838046,
"volume": 60.234139582875486,
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"formula_full": "Be1 Si1 P2",
"formula_reduced": "BeSiP2",
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"spacegroup": 119
},
{
"id": "jvasp-75700",
"created_at": "2022-09-04T14:35:46.376482Z",
"updated_at": "2022-09-04T14:35:46.376504Z",
"structure_string": "Ga1 As1 Ir2\n1.0\n-0.000000 3.162410 3.162410\n3.162410 -0.000000 3.162410\n3.162410 3.162410 0.000000\nGa As Ir\n1 1 2\ndirect\n0.750000 0.750000 0.750000 Ga\n0.500000 0.500000 0.500000 As\n0.000000 0.000000 0.000000 Ir\n0.250000 0.250000 0.250000 Ir\n",
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],
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"volume": 63.253493925571036,
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"formula_full": "Ga1 As1 Ir2",
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}
]
}