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{
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{
"id": "jvasp-88690",
"created_at": "2022-09-04T14:35:52.811404Z",
"updated_at": "2022-09-04T14:35:52.811429Z",
"structure_string": "Sb4 Cl12 F8\n1.0\n6.528304 -0.000000 2.624140\n3.264153 9.094344 1.312071\n-0.127680 0.000000 9.750231\nSb Cl F\n4 12 8\ndirect\n0.212368 0.820961 0.726824 Sb\n0.939192 0.273176 0.820961 Sb\n0.760153 0.179039 0.273176 Sb\n0.033331 0.726824 0.179039 Sb\n0.675317 0.100043 0.515622 Cl\n0.503089 0.846122 0.769137 Cl\n0.118348 0.153878 0.230863 Cl\n0.272226 0.230863 0.846122 Cl\n0.775359 0.515622 0.899957 Cl\n0.190940 0.484378 0.100043 Cl\n0.346825 0.567216 0.695113 Cl\n0.914041 0.695113 0.432784 Cl\n0.349211 0.769136 0.153878 Cl\n0.609155 0.432783 0.304887 Cl\n0.041939 0.304887 0.567216 Cl\n0.290981 0.899957 0.484378 Cl\n0.673574 0.250258 0.836759 F\n0.886492 0.956880 0.203726 F\n0.760592 0.749741 0.163241 F\n0.510334 0.163241 0.250259 F\n0.923832 0.836759 0.749742 F\n0.090218 0.796274 0.956881 F\n0.843372 0.203726 0.043120 F\n0.047099 0.043119 0.796274 F\n",
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],
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"formula_full": "Sb4 Cl12 F8",
"formula_reduced": "SbCl3F2",
"formula_anonymous": "AB2C3",
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"spacegroup": 79
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{
"id": "jvasp-91621",
"created_at": "2022-09-04T14:35:54.278002Z",
"updated_at": "2022-09-04T14:35:54.278027Z",
"structure_string": "Sr2 Cd4 Pd2\n1.0\n4.469896 -0.000000 -0.000000\n-2.234948 5.331229 0.000000\n-0.000000 0.000000 8.140413\nSr Cd Pd\n2 4 2\ndirect\n0.065965 0.131930 0.250000 Sr\n0.934035 0.868070 0.750000 Sr\n0.355629 0.711257 0.445229 Cd\n0.644372 0.288743 0.554770 Cd\n0.355629 0.711257 0.054771 Cd\n0.644372 0.288743 0.945229 Cd\n0.779052 0.558104 0.250000 Pd\n0.220948 0.441896 0.750000 Pd\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Sr",
"Cd",
"Pd"
],
"chemical_system": "Cd-Pd-Sr",
"density": 7.170985752071446,
"density_atomic": 0.04124001279834639,
"volume": 193.98636074916004,
"volume_molar": 14.60266462439476,
"formula_full": "Sr2 Cd4 Pd2",
"formula_reduced": "SrCd2Pd",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.0,
"spacegroup": 63
},
{
"id": "jvasp-118731",
"created_at": "2022-09-04T14:38:51.390539Z",
"updated_at": "2022-09-04T14:38:51.390564Z",
"structure_string": "Mg1 Ta1 Sn1\n1.0\n2.931162 -0.000000 0.000000\n-0.000000 2.931162 -0.000000\n0.000000 -0.000000 8.467002\nMg Ta Sn\n1 1 1\ndirect\n0.000000 0.000000 0.347190 Mg\n0.000000 0.000000 0.679208 Ta\n0.000000 0.000000 0.008678 Sn\n",
"nsites": 3,
"nelements": 3,
"elements": [
"Mg",
"Ta",
"Sn"
],
"chemical_system": "Mg-Sn-Ta",
"density": 7.39494660815819,
"density_atomic": 0.04123936304283038,
"volume": 72.7460314283773,
"volume_molar": 14.602894699769065,
"formula_full": "Mg1 Ta1 Sn1",
"formula_reduced": "MgTaSn",
"formula_anonymous": "ABC",
"energy_above_hull": 2.1021833166666664,
"spacegroup": 99
},
{
"id": "jvasp-40196",
"created_at": "2022-09-04T14:38:09.770786Z",
"updated_at": "2022-09-04T14:38:09.770803Z",
"structure_string": "Ca2 Sn2 S6\n1.0\n-5.981651 0.000000 3.075471\n-3.781454 5.562311 -0.000000\n-5.956928 0.016808 -4.231200\nCa Sn S\n2 2 6\ndirect\n0.642588 0.642588 0.072236 Ca\n0.357412 0.357412 0.927764 Ca\n0.843444 0.843445 0.469665 Sn\n0.156555 0.156555 0.530335 Sn\n0.039289 0.438789 0.739158 S\n0.438789 0.782763 0.739158 S\n0.782762 0.039289 0.739158 S\n0.960710 0.561211 0.260842 S\n0.561211 0.217237 0.260842 S\n0.217237 0.960711 0.260842 S\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Ca",
"Sn",
"S"
],
"chemical_system": "Ca-S-Sn",
"density": 3.492211799101141,
"density_atomic": 0.04123920227071537,
"volume": 242.4877167689823,
"volume_molar": 14.602951629538238,
"formula_full": "Ca2 Sn2 S6",
"formula_reduced": "CaSnS3",
"formula_anonymous": "ABC3",
"energy_above_hull": 0.978532424,
"spacegroup": 148
},
{
"id": "jvasp-35501",
"created_at": "2022-09-04T14:37:31.672943Z",
"updated_at": "2022-09-04T14:37:31.672964Z",
"structure_string": "Ti2 Cr1 Te4\n1.0\n0.000000 3.853992 0.000000\n0.023384 0.000000 6.869829\n6.399951 -1.926996 -3.318104\nTi Cr Te\n2 1 4\ndirect\n0.251899 0.291197 0.503800 Ti\n0.748099 0.708804 0.496199 Ti\n0.000000 0.000000 0.000000 Cr\n0.109557 0.449789 0.219115 Te\n0.890441 0.550211 0.780884 Te\n0.367574 0.033917 0.735151 Te\n0.632424 0.966083 0.264848 Te\n",
"nsites": 7,
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"elements": [
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"chemical_system": "Cr-Te-Ti",
"density": 6.438159261882523,
"density_atomic": 0.04123812438699736,
"volume": 169.74583844572584,
"volume_molar": 14.60333332206258,
"formula_full": "Ti2 Cr1 Te4",
"formula_reduced": "Ti2CrTe4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 2.545987876190477,
"spacegroup": 12
},
{
"id": "jvasp-92905",
"created_at": "2022-09-04T14:35:58.194192Z",
"updated_at": "2022-09-04T14:35:58.194213Z",
"structure_string": "Ba1 Mg6 C1\n1.0\n8.006859 0.052840 0.000000\n-3.957669 6.960563 0.000000\n0.000000 0.000000 3.467865\nBa Mg C\n1 6 1\ndirect\n0.152314 0.347686 0.250000 Ba\n0.202273 0.956170 0.250000 Mg\n0.543830 0.297726 0.250000 Mg\n0.713584 0.786416 0.250000 Mg\n0.367523 0.790436 0.750001 Mg\n0.709563 0.132477 0.750001 Mg\n0.912791 0.587208 0.750001 Mg\n0.398121 0.101879 0.750001 C\n",
"nsites": 8,
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"elements": [
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"Mg",
"C"
],
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"density": 2.526519474810737,
"density_atomic": 0.04123772598546394,
"volume": 193.99711814419527,
"volume_molar": 14.603474406233675,
"formula_full": "Ba1 Mg6 C1",
"formula_reduced": "BaMg6C",
"formula_anonymous": "ABC6",
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"spacegroup": 38
},
{
"id": "jvasp-16559",
"created_at": "2022-09-04T14:38:17.702948Z",
"updated_at": "2022-09-04T14:38:17.702975Z",
"structure_string": "Tm1 Hg1\n1.0\n3.646811 0.000000 -0.000000\n-0.000000 3.646811 -0.000000\n-0.000000 0.000000 3.646811\nTm Hg\n1 1\ndirect\n0.500000 0.500000 0.500000 Tm\n0.000000 0.000000 0.000000 Hg\n",
"nsites": 2,
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"elements": [
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"Hg"
],
"chemical_system": "Hg-Tm",
"density": 12.651797330995329,
"density_atomic": 0.0412373004846292,
"volume": 48.49977996851371,
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"formula_full": "Tm1 Hg1",
"formula_reduced": "TmHg",
"formula_anonymous": "AB",
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"spacegroup": 221
},
{
"id": "jvasp-40206",
"created_at": "2022-09-04T14:38:36.063902Z",
"updated_at": "2022-09-04T14:38:36.063926Z",
"structure_string": "Ca3 Sn2 S7\n1.0\n3.528182 -3.528182 0.000000\n3.528182 3.528182 -0.000000\n-3.528182 -0.000000 11.688805\nCa Sn S\n3 2 7\ndirect\n0.500000 0.500000 0.000000 Ca\n0.329717 0.329717 0.659434 Ca\n0.670283 0.670283 0.340566 Ca\n0.112298 0.112298 0.224596 Sn\n0.887702 0.887702 0.775404 Sn\n0.000000 0.000000 0.000000 S\n0.590505 0.090505 0.181012 S\n0.090505 0.590505 0.181012 S\n0.409495 0.909495 0.818989 S\n0.909495 0.409495 0.818989 S\n0.214722 0.214722 0.429443 S\n0.785278 0.785278 0.570557 S\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Ca",
"Sn",
"S"
],
"chemical_system": "Ca-S-Sn",
"density": 3.3216306734932988,
"density_atomic": 0.04123625123560633,
"volume": 291.0060842203411,
"volume_molar": 14.603996676594242,
"formula_full": "Ca3 Sn2 S7",
"formula_reduced": "Ca3Sn2S7",
"formula_anonymous": "A2B3C7",
"energy_above_hull": 1.2135387216666669,
"spacegroup": 139
},
{
"id": "jvasp-34172",
"created_at": "2022-09-04T14:37:28.906684Z",
"updated_at": "2022-09-04T14:37:28.906709Z",
"structure_string": "Mg18 Sn10\n1.0\n8.790197 0.048783 -1.092622\n-1.242779 8.702037 -1.092622\n0.042074 0.048783 8.857743\nMg Sn\n18 10\ndirect\n0.650884 0.339203 0.247184 Mg\n0.665132 0.597464 0.968408 Mg\n0.597464 0.968408 0.665133 Mg\n0.989199 0.071543 0.670882 Mg\n0.071543 0.670882 0.989199 Mg\n0.000717 0.918417 0.319099 Mg\n0.918417 0.319099 0.000718 Mg\n0.319098 0.000717 0.918416 Mg\n0.968408 0.665132 0.597464 Mg\n0.670882 0.989200 0.071544 Mg\n0.324804 0.392432 0.021476 Mg\n0.021475 0.324804 0.392432 Mg\n0.742731 0.339031 0.650709 Mg\n0.650709 0.742731 0.339031 Mg\n0.339031 0.650709 0.742731 Mg\n0.247184 0.650884 0.339204 Mg\n0.339203 0.247184 0.650883 Mg\n0.392432 0.021475 0.324804 Mg\n0.244970 0.906870 0.583444 Sn\n0.406510 0.744939 0.083054 Sn\n0.083053 0.406510 0.744938 Sn\n0.744939 0.083053 0.406510 Sn\n0.863124 0.863124 0.863124 Sn\n0.626451 0.626451 0.626452 Sn\n0.126827 0.126827 0.126827 Sn\n0.906870 0.583444 0.244970 Sn\n0.363495 0.363495 0.363495 Sn\n0.583444 0.244970 0.906869 Sn\n",
"nsites": 28,
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],
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"volume": 679.0215490602934,
"volume_molar": 14.604154812551187,
"formula_full": "Mg18 Sn10",
"formula_reduced": "Mg9Sn5",
"formula_anonymous": "A5B9",
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"spacegroup": 148
},
{
"id": "jvasp-25632",
"created_at": "2022-09-04T14:38:14.754817Z",
"updated_at": "2022-09-04T14:38:14.754845Z",
"structure_string": "K2 Bi2 P4 S12\n1.0\n0.000000 6.654454 -0.027687\n7.394637 0.000000 0.000000\n0.000000 -0.342323 -9.855206\nK Bi P S\n2 2 4 12\ndirect\n0.697042 0.472737 0.497547 K\n0.302958 0.972738 0.502453 K\n0.216037 0.208262 0.016316 Bi\n0.783963 0.708262 0.983685 Bi\n0.315184 0.689091 0.175093 P\n0.804038 0.960414 0.698060 P\n0.684816 0.189090 0.824908 P\n0.195962 0.460413 0.301941 P\n0.912212 0.379550 0.825429 S\n0.832484 0.045610 0.509290 S\n0.057975 0.878592 0.808936 S\n0.647296 0.073542 0.014560 S\n0.408283 0.264674 0.274226 S\n0.167516 0.545610 0.490711 S\n0.352704 0.573542 0.985441 S\n0.591717 0.764674 0.725775 S\n0.087788 0.879550 0.174571 S\n0.577481 0.776423 0.258562 S\n0.942025 0.378591 0.191065 S\n0.422519 0.276423 0.741439 S\n",
"nsites": 20,
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"elements": [
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"Bi",
"P",
"S"
],
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"density": 3.44021032020946,
"density_atomic": 0.04123559274125977,
"volume": 485.01788553140585,
"volume_molar": 14.604229888938466,
"formula_full": "K2 Bi2 P4 S12",
"formula_reduced": "KBi(PS3)2",
"formula_anonymous": "ABC2D6",
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"spacegroup": 4
},
{
"id": "jvasp-11156",
"created_at": "2022-09-04T14:37:18.213379Z",
"updated_at": "2022-09-04T14:37:18.213399Z",
"structure_string": "Nd4 As8\n1.0\n0.000000 4.148100 -0.002057\n6.911150 0.000000 0.000000\n0.000000 -3.067313 -10.149540\nNd As\n4 8\ndirect\n0.088516 0.811229 0.359313 Nd\n0.911484 0.311229 0.140687 Nd\n0.911484 0.188771 0.640687 Nd\n0.088517 0.688771 0.859313 Nd\n0.728828 0.876264 0.049714 As\n0.271172 0.376264 0.450286 As\n0.271173 0.123736 0.950286 As\n0.728829 0.623736 0.549714 As\n0.539113 0.358583 0.828967 As\n0.460888 0.858583 0.671033 As\n0.460887 0.641417 0.171033 As\n0.539113 0.141417 0.328967 As\n",
"nsites": 12,
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],
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"volume": 291.0120526463587,
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"formula_full": "Nd4 As8",
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},
{
"id": "jvasp-94800",
"created_at": "2022-09-04T14:35:55.627058Z",
"updated_at": "2022-09-04T14:35:55.627090Z",
"structure_string": "Yb2 Mn2 Sb4\n1.0\n4.301422 0.000000 -0.787037\n-0.144005 4.299012 -0.787037\n-0.283369 -0.293020 10.599168\nYb Mn Sb\n2 2 4\ndirect\n0.879120 0.879120 0.758239 Yb\n0.120880 0.120880 0.241761 Yb\n0.750000 0.250000 0.500000 Mn\n0.250001 0.750000 0.500000 Mn\n0.673978 0.673977 0.347954 Sb\n0.326023 0.326023 0.652045 Sb\n0.500000 -0.000000 -0.000000 Sb\n0.000001 0.500000 -0.000000 Sb\n",
"nsites": 8,
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],
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"volume": 194.0144142003443,
"volume_molar": 14.604776397292703,
"formula_full": "Yb2 Mn2 Sb4",
"formula_reduced": "YbMnSb2",
"formula_anonymous": "ABC2",
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"spacegroup": 139
}
]
}