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{
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{
"id": "jvasp-34169",
"created_at": "2022-09-04T14:37:28.445358Z",
"updated_at": "2022-09-04T14:37:28.445386Z",
"structure_string": "Er10 Bi2 Pt4\n1.0\n6.957132 0.000000 -3.435780\n-1.696760 6.747051 -3.435780\n-0.042054 -0.053939 8.676504\nEr Bi Pt\n10 2 4\ndirect\n0.000000 0.000000 0.000000 Er\n0.500000 0.500000 -0.000000 Er\n0.290727 0.790726 0.272889 Er\n0.482162 0.290726 0.272889 Er\n0.790726 0.982162 0.272889 Er\n0.517838 0.709273 0.727111 Er\n0.209274 0.017838 0.727111 Er\n0.017838 0.517838 0.727111 Er\n0.709274 0.209273 0.727111 Er\n0.982162 0.482162 0.272889 Er\n0.250000 0.250000 0.500000 Bi\n0.750000 0.750000 0.500000 Bi\n0.358870 0.858870 -0.000000 Pt\n0.141130 0.358870 -0.000000 Pt\n0.858870 0.641130 -0.000000 Pt\n0.641129 0.141130 -0.000000 Pt\n",
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{
"id": "jvasp-9800",
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"updated_at": "2022-09-04T14:37:27.630657Z",
"structure_string": "Zn2 Bi4 O10\n1.0\n-3.799462 -0.069595 0.123475\n-0.103259 -5.238345 0.158742\n1.315969 0.730733 11.825253\nZn Bi O\n2 4 10\ndirect\n0.376875 0.795036 0.773039 Zn\n0.975304 0.132063 0.206270 Zn\n0.977384 0.279211 0.865058 Bi\n0.440387 0.602397 0.095642 Bi\n0.051982 0.684749 0.393871 Bi\n0.641880 0.275137 0.574746 Bi\n0.012579 0.535656 0.226971 O\n0.644534 0.493024 0.736585 O\n0.180284 0.646915 0.909607 O\n0.958247 0.312736 0.046762 O\n0.097706 0.535413 0.560689 O\n0.562803 0.512305 0.403384 O\n0.035885 0.053072 0.708291 O\n0.033158 0.074399 0.403653 O\n0.477441 -0.012288 0.190901 O\n0.504950 0.077328 0.889701 O\n",
"nsites": 16,
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"elements": [
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"Bi",
"O"
],
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"density_atomic": 0.06764189015298794,
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"volume_molar": 8.902975281115774,
"formula_full": "Zn2 Bi4 O10",
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"formula_anonymous": "AB2C5",
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"spacegroup": 1
},
{
"id": "jvasp-50684",
"created_at": "2022-09-04T14:37:26.965956Z",
"updated_at": "2022-09-04T14:37:26.965974Z",
"structure_string": "Li2 Cu4 P2 O8\n1.0\n0.000000 5.183974 -0.057542\n5.321998 0.000000 0.000000\n0.000000 -5.074470 -6.221246\nLi Cu P O\n2 4 2 8\ndirect\n0.997746 0.179888 0.999290 Li\n0.997746 0.820112 0.499290 Li\n0.450469 0.839515 0.978722 Cu\n0.268933 0.267060 0.753570 Cu\n0.450468 0.160486 0.478722 Cu\n0.268933 0.732941 0.253570 Cu\n0.737245 0.665011 0.747211 P\n0.737244 0.334989 0.247211 P\n0.022339 0.818237 0.947941 O\n0.844121 0.390470 0.758062 O\n0.425222 0.677946 0.732458 O\n0.671261 0.797698 0.549518 O\n0.022339 0.181763 0.447940 O\n0.844121 0.609530 0.258062 O\n0.425221 0.322055 0.232457 O\n0.671261 0.202303 0.049518 O\n",
"nsites": 16,
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"elements": [
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"P",
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"density_atomic": 0.09238271540440587,
"volume": 173.19257103409342,
"volume_molar": 6.518687758460058,
"formula_full": "Li2 Cu4 P2 O8",
"formula_reduced": "LiCu2PO4",
"formula_anonymous": "ABC2D4",
"energy_above_hull": 1.6100238,
"spacegroup": 7
},
{
"id": "jvasp-9289",
"created_at": "2022-09-04T14:37:33.438892Z",
"updated_at": "2022-09-04T14:37:33.438922Z",
"structure_string": "Zn4 Fe4 O8\n1.0\n3.038462 0.010021 -0.007982\n-0.122730 7.829567 0.043737\n-0.694552 0.005261 8.050792\nZn Fe O\n4 4 8\ndirect\n0.350957 0.052064 0.703516 Zn\n0.624815 0.927854 0.268288 Zn\n0.769775 0.736456 0.896027 Zn\n0.205973 0.243458 0.075768 Zn\n0.016285 0.310159 0.408813 Fe\n0.709706 0.401602 0.734448 Fe\n0.266066 0.578321 0.237345 Fe\n-0.040523 0.669751 0.562985 Fe\n0.436066 0.737820 0.425671 O\n0.741857 0.393746 0.188320 O\n0.233908 0.586171 0.783479 O\n0.539700 0.242095 0.546129 O\n0.128447 0.084270 0.256662 O\n0.212680 0.250527 0.844019 O\n0.847318 0.895647 0.715135 O\n0.763079 0.729393 0.127778 O\n",
"nsites": 16,
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"elements": [
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"Fe",
"O"
],
"chemical_system": "Fe-O-Zn",
"density": 5.3157627678434896,
"density_atomic": 0.08355415795543952,
"volume": 191.4925647211118,
"volume_molar": 7.207469870274659,
"formula_full": "Zn4 Fe4 O8",
"formula_reduced": "ZnFeO2",
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"spacegroup": 2
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{
"id": "jvasp-34927",
"created_at": "2022-09-04T14:37:28.457669Z",
"updated_at": "2022-09-04T14:37:28.457691Z",
"structure_string": "Ba10 Bi6\n1.0\n5.130184 -8.885740 -0.000000\n5.130184 8.885740 0.000000\n0.000000 -0.000000 7.850397\nBa Bi\n10 6\ndirect\n0.333333 0.666667 0.000000 Ba\n0.666667 0.333333 0.500000 Ba\n0.666667 0.333333 0.000000 Ba\n0.333333 0.666667 0.500000 Ba\n-0.000000 0.254870 0.750000 Ba\n0.254870 0.254870 0.250000 Ba\n0.745130 -0.000000 0.250000 Ba\n0.254870 -0.000000 0.750000 Ba\n0.745129 0.745129 0.750000 Ba\n-0.000000 0.745130 0.250000 Ba\n-0.000000 0.609658 0.750000 Bi\n0.609657 0.609657 0.250000 Bi\n0.390342 -0.000000 0.250000 Bi\n0.609658 -0.000000 0.750000 Bi\n0.390342 0.390342 0.750000 Bi\n-0.000000 0.390342 0.250000 Bi\n",
"nsites": 16,
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"elements": [
"Ba",
"Bi"
],
"chemical_system": "Ba-Bi",
"density": 6.095175365997336,
"density_atomic": 0.022354853276790664,
"volume": 715.7282493377659,
"volume_molar": 26.93885164637752,
"formula_full": "Ba10 Bi6",
"formula_reduced": "Ba5Bi3",
"formula_anonymous": "A3B5",
"energy_above_hull": 0.24585589375,
"spacegroup": 193
},
{
"id": "jvasp-9175",
"created_at": "2022-09-04T14:37:09.808279Z",
"updated_at": "2022-09-04T14:37:09.808297Z",
"structure_string": "Zn8 Sb8\n1.0\n6.322838 0.000000 0.000000\n0.000000 7.807475 0.000000\n0.000000 0.000000 8.195327\nZn Sb\n8 8\ndirect\n0.456157 0.107910 0.872744 Zn\n0.956157 0.392090 0.127257 Zn\n0.543843 0.607911 0.627257 Zn\n0.043843 0.892090 0.372744 Zn\n0.543843 0.892090 0.127257 Zn\n0.043843 0.607911 0.872744 Zn\n0.456157 0.392090 0.372744 Zn\n0.956157 0.107910 0.627257 Zn\n0.141801 0.083505 0.109522 Sb\n0.641801 0.416495 0.890479 Sb\n0.858199 0.583506 0.390479 Sb\n0.358199 0.916495 0.609522 Sb\n0.858199 0.916495 0.890479 Sb\n0.358199 0.583506 0.109522 Sb\n0.141801 0.416495 0.609522 Sb\n0.641801 0.083505 0.390479 Sb\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Zn",
"Sb"
],
"chemical_system": "Sb-Zn",
"density": 6.145879777308569,
"density_atomic": 0.03954859311721491,
"volume": 404.5655923228136,
"volume_molar": 15.227193397629744,
"formula_full": "Zn8 Sb8",
"formula_reduced": "ZnSb",
"formula_anonymous": "AB",
"energy_above_hull": 0.4819270333333336,
"spacegroup": 61
},
{
"id": "jvasp-9547",
"created_at": "2022-09-04T14:37:27.394443Z",
"updated_at": "2022-09-04T14:37:27.394462Z",
"structure_string": "Mg4 Mn4 O8\n1.0\n3.039295 0.263822 -0.271285\n-0.741973 7.409896 -1.083654\n-2.260007 -1.618437 7.667699\nMg Mn O\n4 4 8\ndirect\n0.562170 0.948350 0.800625 Mg\n0.429736 0.072867 0.168102 Mg\n0.185514 0.321335 0.923925 Mg\n0.806422 0.699872 0.044808 Mg\n0.680541 0.825301 0.418951 Mn\n-0.061308 0.573736 0.677094 Mn\n0.053262 0.447470 0.291634 Mn\n0.311357 0.195907 0.549772 Mn\n0.675913 0.315305 0.414290 O\n0.421090 0.573468 0.159482 O\n0.570865 0.447736 0.809247 O\n0.316004 0.705902 0.554440 O\n0.044675 0.947118 0.283075 O\n0.188569 0.828393 0.926982 O\n-0.052786 0.074089 0.685653 O\n-0.196642 0.192812 0.041741 O\n",
"nsites": 16,
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"Mn",
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],
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"density": 4.4881317961417775,
"density_atomic": 0.09718703042056796,
"volume": 164.63102052569636,
"volume_molar": 6.1964448691762035,
"formula_full": "Mg4 Mn4 O8",
"formula_reduced": "MgMnO2",
"formula_anonymous": "ABC2",
"energy_above_hull": 1.5130233228448275,
"spacegroup": 11
},
{
"id": "jvasp-24612",
"created_at": "2022-09-04T14:37:14.973403Z",
"updated_at": "2022-09-04T14:37:14.973430Z",
"structure_string": "N2 Cl2 O12\n1.0\n5.437975 -0.044540 1.742357\n0.931225 5.357832 1.742357\n0.067808 0.056566 7.169556\nN Cl O\n2 2 12\ndirect\n0.834724 0.165276 0.750001 N\n0.165275 0.834724 0.250001 N\n0.679485 0.320514 0.250001 Cl\n0.320514 0.679486 0.750001 Cl\n0.301702 0.971837 0.202795 O\n0.028162 0.698297 0.297207 O\n0.250270 0.856599 0.875660 O\n0.143401 0.749729 0.624342 O\n0.749728 0.143401 0.124342 O\n0.856598 0.250271 0.375660 O\n0.572231 0.694744 0.621110 O\n0.305255 0.427769 0.878892 O\n0.427768 0.305256 0.378892 O\n0.694743 0.572231 0.121110 O\n0.971837 0.301703 0.702795 O\n0.698297 0.028163 0.797207 O\n",
"nsites": 16,
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"elements": [
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"Cl",
"O"
],
"chemical_system": "Cl-N-O",
"density": 2.3212812268298473,
"density_atomic": 0.07688413093075203,
"volume": 208.10536330846836,
"volume_molar": 7.832748692215848,
"formula_full": "N2 Cl2 O12",
"formula_reduced": "NClO6",
"formula_anonymous": "ABC6",
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"spacegroup": 15
},
{
"id": "jvasp-12504",
"created_at": "2022-09-04T14:37:32.886458Z",
"updated_at": "2022-09-04T14:37:32.886475Z",
"structure_string": "Cu8 Br8\n1.0\n6.923995 0.000000 0.000000\n-0.000000 6.923995 0.000000\n0.000000 0.000000 6.923995\nCu Br\n8 8\ndirect\n0.616304 0.616304 0.616304 Cu\n0.883697 0.383697 0.116304 Cu\n0.116304 0.883697 0.383697 Cu\n0.383697 0.116304 0.883697 Cu\n0.383697 0.383697 0.383697 Cu\n0.116304 0.616304 0.883697 Cu\n0.883697 0.116304 0.616304 Cu\n0.616304 0.883697 0.116304 Cu\n0.158033 0.158033 0.158033 Br\n0.341968 0.841968 0.658033 Br\n0.658033 0.341968 0.841968 Br\n0.841968 0.658033 0.341968 Br\n0.841968 0.841968 0.841968 Br\n0.658033 0.158033 0.341968 Br\n0.341968 0.658033 0.158033 Br\n0.158033 0.341968 0.658033 Br\n",
"nsites": 16,
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"elements": [
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],
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"density": 5.74076012264425,
"density_atomic": 0.04820030050875674,
"volume": 331.94813789787923,
"volume_molar": 12.493990071505747,
"formula_full": "Cu8 Br8",
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"formula_anonymous": "AB",
"energy_above_hull": 0.013285,
"spacegroup": 205
},
{
"id": "jvasp-56342",
"created_at": "2022-09-04T14:37:33.475634Z",
"updated_at": "2022-09-04T14:37:33.475660Z",
"structure_string": "Sr4 P12\n1.0\n6.720868 -0.006347 1.339519\n2.598656 6.198154 1.339519\n0.002508 0.001666 8.613095\nSr P\n4 12\ndirect\n0.042042 0.042042 0.259377 Sr\n0.707045 0.707044 0.225149 Sr\n0.292956 0.292956 0.774851 Sr\n0.957959 0.957958 0.740623 Sr\n0.359969 0.837658 0.977399 P\n0.094624 0.605141 0.487618 P\n0.324993 0.324993 0.161601 P\n0.394860 0.905376 0.512382 P\n0.418931 0.418930 0.365170 P\n0.675008 0.675007 0.838398 P\n0.605142 0.094624 0.487618 P\n0.581071 0.581070 0.634829 P\n0.640033 0.162342 0.022600 P\n0.905377 0.394859 0.512382 P\n0.837659 0.359968 0.977399 P\n0.162343 0.640032 0.022600 P\n",
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"spacegroup": 12
},
{
"id": "jvasp-11006",
"created_at": "2022-09-04T14:37:08.644672Z",
"updated_at": "2022-09-04T14:37:08.644700Z",
"structure_string": "K4 Al4 O8\n1.0\n5.530595 -0.000000 0.000000\n0.000000 5.530595 -0.000000\n0.000000 -0.000000 7.783775\nK Al O\n4 4 8\ndirect\n0.727773 0.727773 0.000000 K\n0.772229 0.227772 0.250000 K\n0.227772 0.772229 0.750000 K\n0.272228 0.272228 0.500000 K\n0.710680 0.710680 0.500000 Al\n0.210680 0.789321 0.250000 Al\n0.789321 0.210680 0.750000 Al\n0.289321 0.289321 0.000000 Al\n0.908537 0.756449 0.324284 O\n0.091464 0.243552 0.824284 O\n0.756449 0.908537 0.675715 O\n0.256448 0.591465 0.074284 O\n0.743552 0.408536 0.574284 O\n0.243552 0.091464 0.175715 O\n0.408536 0.743552 0.425715 O\n0.591465 0.256448 0.925715 O\n",
"nsites": 16,
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"elements": [
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],
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"density": 2.7362106613088293,
"density_atomic": 0.067202587606508,
"volume": 238.08607034129344,
"volume_molar": 8.961173928690815,
"formula_full": "K4 Al4 O8",
"formula_reduced": "KAlO2",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.6865794500000002,
"spacegroup": 92
},
{
"id": "jvasp-10337",
"created_at": "2022-09-04T14:37:28.589905Z",
"updated_at": "2022-09-04T14:37:28.589928Z",
"structure_string": "Ca2 V4 O10\n1.0\n3.759646 0.000000 0.000000\n-1.879822 5.557237 0.000000\n0.000000 0.000000 11.186433\nCa V O\n2 4 10\ndirect\n0.898827 0.797649 0.750000 Ca\n0.101176 0.202352 0.250000 Ca\n0.202715 0.405431 0.596354 V\n0.797288 0.594571 0.403645 V\n0.797288 0.594571 0.096355 V\n0.202715 0.405431 0.903646 V\n0.711603 0.423203 0.250000 O\n0.288401 0.576799 0.750000 O\n0.240679 0.481355 0.074665 O\n0.759325 0.518647 0.925335 O\n0.759325 0.518647 0.574665 O\n0.240679 0.481355 0.425334 O\n0.055643 0.111284 0.616895 O\n0.944359 0.888715 0.383105 O\n0.055643 0.111284 0.883105 O\n0.944359 0.888715 0.116896 O\n",
"nsites": 16,
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"elements": [
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],
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"density_atomic": 0.06845772833197697,
"volume": 233.72087257131952,
"volume_molar": 8.796874957340682,
"formula_full": "Ca2 V4 O10",
"formula_reduced": "CaV2O5",
"formula_anonymous": "AB2C5",
"energy_above_hull": 2.61873829,
"spacegroup": 63
}
]
}