HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=elements&page=149",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=elements&page=147",
"results": [
{
"id": "mp-18027",
"created_at": "2022-09-04T14:47:43.920976Z",
"structure_string": "Ba6 C60\n1.0\n-5.654077 5.654077 5.654077\n5.654077 -5.654077 5.654077\n5.654077 5.654077 -5.654077\nBa C\n6 60\ndirect\n0.277549 0.500000 0.777549 Ba\n0.500000 0.777549 0.277549 Ba\n0.222451 0.722451 0.500000 Ba\n0.500000 0.222451 0.722451 Ba\n0.777549 0.277549 0.500000 Ba\n0.722451 0.500000 0.222451 Ba\n0.375585 0.064262 0.311323 C\n0.935738 0.311323 0.247061 C\n0.688677 0.624415 0.935738 C\n0.064262 0.688677 0.752939 C\n0.311323 0.247061 0.935738 C\n0.935738 0.688677 0.624415 C\n0.688677 0.752939 0.064262 C\n0.311323 0.375585 0.064262 C\n0.064262 0.311323 0.375585 C\n0.247061 0.935738 0.311323 C\n0.624415 0.935738 0.688677 C\n0.752939 0.064262 0.688677 C\n0.399840 0.231892 0.375591 C\n0.768108 0.167948 0.143699 C\n0.832052 0.600160 0.975751 C\n0.024249 0.624409 0.856301 C\n0.167948 0.143699 0.768108 C\n0.975751 0.832052 0.600160 C\n0.624409 0.856301 0.024249 C\n0.375591 0.399840 0.231892 C\n0.231892 0.375591 0.399840 C\n0.143699 0.768108 0.167948 C\n0.600160 0.975751 0.832052 C\n0.856301 0.024249 0.624409 C\n0.600160 0.768108 0.624409 C\n0.231892 0.832052 0.856301 C\n0.167948 0.399840 0.024249 C\n0.975751 0.375591 0.143699 C\n0.832052 0.856301 0.231892 C\n0.024249 0.167948 0.399840 C\n0.375591 0.143699 0.975751 C\n0.624409 0.600160 0.768108 C\n0.768108 0.624409 0.600160 C\n0.856301 0.231892 0.832052 C\n0.399840 0.024249 0.167948 C\n0.143699 0.975751 0.375591 C\n0.293862 0.270193 0.436769 C\n0.729807 0.023669 0.166576 C\n0.976331 0.706138 0.142907 C\n0.857093 0.563231 0.833424 C\n0.023669 0.166576 0.729807 C\n0.142907 0.976331 0.706138 C\n0.563231 0.833424 0.857093 C\n0.436769 0.293862 0.270193 C\n0.270193 0.436769 0.293862 C\n0.166576 0.729807 0.023669 C\n0.706138 0.142907 0.976331 C\n0.833424 0.857093 0.563231 C\n0.706138 0.729807 0.563231 C\n0.270193 0.976331 0.833424 C\n0.023669 0.293862 0.857093 C\n0.142907 0.436769 0.166576 C\n0.976331 0.833424 0.270193 C\n0.857093 0.023669 0.293862 C\n0.436769 0.166576 0.142907 C\n0.563231 0.706138 0.729807 C\n0.729807 0.563231 0.706138 C\n0.833424 0.270193 0.976331 C\n0.293862 0.857093 0.023669 C\n0.166576 0.142907 0.436769 C\n",
"nsites": 66,
"nelements": 2,
"elements": [
"Ba",
"C"
],
"chemical_system": "Ba-C",
"density": 3.5474893916705095,
"density_atomic": 0.09128486724943975,
"volume": 723.0114036278567,
"volume_molar": 6.597085520806254,
"formula_full": "Ba6 C60",
"formula_reduced": "BaC10",
"formula_anonymous": "AB10",
"energy": -553.94501339,
"energy_per_atom": -8.393106263484848,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -553.94501339,
"band_gap": 0.2830999999999992,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000859,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:18.021000Z",
"spacegroup": 204
},
{
"id": "mp-10293",
"created_at": "2022-09-04T14:47:08.302181Z",
"structure_string": "Ba2 C4\n1.0\n2.388627 3.830470 0.000000\n-2.388627 3.830470 0.000000\n0.000000 2.880929 7.827393\nBa C\n2 4\ndirect\n0.189790 0.810210 0.250000 Ba\n0.810210 0.189790 0.750000 Ba\n0.414028 0.106722 0.445527 C\n0.893278 0.585972 0.054473 C\n0.106722 0.414028 0.945527 C\n0.585972 0.893278 0.554473 C\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Ba",
"C"
],
"chemical_system": "Ba-C",
"density": 3.7410733093527284,
"density_atomic": 0.04188935881022705,
"volume": 143.23446742601212,
"volume_molar": 14.376302075384665,
"formula_full": "Ba2 C4",
"formula_reduced": "BaC2",
"formula_anonymous": "AB2",
"energy": -40.26242984,
"energy_per_atom": -6.7104049733333335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -40.26242984,
"band_gap": 2.1291,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:54.858000Z",
"spacegroup": 15
},
{
"id": "mp-1183374",
"created_at": "2022-09-04T14:40:33.786408Z",
"structure_string": "Ba6 Ca2\n1.0\n4.344063 -7.524138 0.000000\n4.344063 7.524138 0.000000\n0.000000 0.000000 7.061094\nBa Ca\n6 2\ndirect\n0.167815 0.335629 0.250000 Ba\n0.664371 0.832185 0.250000 Ba\n0.167815 0.832185 0.250000 Ba\n0.832185 0.664371 0.750000 Ba\n0.335629 0.167815 0.750000 Ba\n0.832185 0.167815 0.750000 Ba\n0.333333 0.666667 0.750000 Ca\n0.666667 0.333333 0.250000 Ca\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Ba",
"Ca"
],
"chemical_system": "Ba-Ca",
"density": 3.2525153667188267,
"density_atomic": 0.017331459273424648,
"volume": 461.5883679377693,
"volume_molar": 34.746876561248975,
"formula_full": "Ba6 Ca2",
"formula_reduced": "Ba3Ca",
"formula_anonymous": "AB3",
"energy": -15.28624669,
"energy_per_atom": -1.91078083625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -15.28624669,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.7354663,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:58.002000Z",
"spacegroup": 194
},
{
"id": "mp-1183314",
"created_at": "2022-09-04T14:41:48.632573Z",
"structure_string": "Ba3 Ca1\n1.0\n6.191811 0.000000 0.000000\n0.000000 6.191811 0.000000\n0.000000 0.000000 6.191811\nBa Ca\n3 1\ndirect\n0.000000 0.500000 0.500000 Ba\n0.500000 0.000000 0.500000 Ba\n0.500000 0.500000 0.000000 Ba\n0.000000 0.000000 0.000000 Ca\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Ba",
"Ca"
],
"chemical_system": "Ba-Ca",
"density": 3.162213171424902,
"density_atomic": 0.01685027205566329,
"volume": 237.38489128165858,
"volume_molar": 35.73913073988612,
"formula_full": "Ba3 Ca1",
"formula_reduced": "Ba3Ca",
"formula_anonymous": "AB3",
"energy": -7.60110728,
"energy_per_atom": -1.90027682,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -7.60110728,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0016424,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:39.533000Z",
"spacegroup": 221
},
{
"id": "mp-1183346",
"created_at": "2022-09-04T14:40:58.867926Z",
"structure_string": "Ba2 Ca6\n1.0\n4.044745 -7.005704 0.000000\n4.044745 7.005704 0.000000\n0.000000 0.000000 6.645696\nBa Ca\n2 6\ndirect\n0.333333 0.666667 0.750000 Ba\n0.666667 0.333333 0.250000 Ba\n0.163842 0.327684 0.250000 Ca\n0.672316 0.836158 0.250000 Ca\n0.163842 0.836158 0.250000 Ca\n0.836158 0.672316 0.750000 Ca\n0.327684 0.163842 0.750000 Ca\n0.836158 0.163842 0.750000 Ca\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Ba",
"Ca"
],
"chemical_system": "Ba-Ca",
"density": 2.2711498943443638,
"density_atomic": 0.02124107975280019,
"volume": 376.62868804705505,
"volume_molar": 28.351387170918688,
"formula_full": "Ba2 Ca6",
"formula_reduced": "BaCa3",
"formula_anonymous": "AB3",
"energy": -15.57412309,
"energy_per_atom": -1.94676538625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -15.57412309,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.8177334,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:08.642000Z",
"spacegroup": 194
},
{
"id": "mp-1183332",
"created_at": "2022-09-04T14:42:10.971667Z",
"structure_string": "Ba1 Ca3\n1.0\n-2.941174 2.941174 5.487432\n2.941174 -2.941174 5.487432\n2.941174 2.941174 -5.487432\nBa Ca\n1 3\ndirect\n0.000000 0.000000 0.000000 Ba\n0.750000 0.250000 0.500000 Ca\n0.250000 0.750000 0.500000 Ca\n0.500000 0.500000 0.000000 Ca\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Ba",
"Ca"
],
"chemical_system": "Ba-Ca",
"density": 2.2524679537581664,
"density_atomic": 0.02106635566659317,
"volume": 189.87622079993469,
"volume_molar": 28.586533215851166,
"formula_full": "Ba1 Ca3",
"formula_reduced": "BaCa3",
"formula_anonymous": "AB3",
"energy": -7.78770594,
"energy_per_atom": -1.946926485,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -7.78770594,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0060254,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:39.443000Z",
"spacegroup": 139
},
{
"id": "mp-1183342",
"created_at": "2022-09-04T14:41:59.527630Z",
"structure_string": "Ba3 Ca1\n1.0\n-3.051182 3.051182 6.355861\n3.051182 -3.051182 6.355861\n3.051182 3.051182 -6.355861\nBa Ca\n3 1\ndirect\n0.750000 0.250000 0.500000 Ba\n0.250000 0.750000 0.500000 Ba\n0.500000 0.500000 0.000000 Ba\n0.000000 0.000000 0.000000 Ca\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Ba",
"Ca"
],
"chemical_system": "Ba-Ca",
"density": 3.17156493792491,
"density_atomic": 0.016900104183095472,
"volume": 236.68493144563257,
"volume_molar": 35.63374932341374,
"formula_full": "Ba3 Ca1",
"formula_reduced": "Ba3Ca",
"formula_anonymous": "AB3",
"energy": -7.60566851,
"energy_per_atom": -1.9014171275,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -7.60566851,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0039599,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:35.143000Z",
"spacegroup": 139
},
{
"id": "mp-1227938",
"created_at": "2022-09-04T14:39:25.300188Z",
"structure_string": "Ba1 Ca1\n1.0\n3.001579 -3.155770 0.000000\n3.001579 3.155770 0.000000\n0.000000 0.000000 5.586277\nBa Ca\n1 1\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 Ca\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Ba",
"Ca"
],
"chemical_system": "Ba-Ca",
"density": 2.7836034712504993,
"density_atomic": 0.018898285763860254,
"volume": 105.82970460869306,
"volume_molar": 31.86606888713852,
"formula_full": "Ba1 Ca1",
"formula_reduced": "BaCa",
"formula_anonymous": "AB",
"energy": -3.8429926,
"energy_per_atom": -1.9214963,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -3.8429926,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010957,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:26.459000Z",
"spacegroup": 65
},
{
"id": "mp-1227959",
"created_at": "2022-09-04T14:41:21.011242Z",
"structure_string": "Ba1 Ca3\n1.0\n13.173930 -2.009545 0.000000\n13.173930 2.009545 0.000000\n12.867396 0.000000 3.467109\nBa Ca\n1 3\ndirect\n0.000000 0.000000 0.000000 Ba\n0.245744 0.245744 0.245744 Ca\n0.500000 0.500000 0.500000 Ca\n0.754256 0.754256 0.754256 Ca\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Ba",
"Ca"
],
"chemical_system": "Ba-Ca",
"density": 2.3297998969975833,
"density_atomic": 0.021789607785653177,
"volume": 183.5737494381932,
"volume_molar": 27.63767397394426,
"formula_full": "Ba1 Ca3",
"formula_reduced": "BaCa3",
"formula_anonymous": "AB3",
"energy": -7.78158857,
"energy_per_atom": -1.9453971425,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -7.78158857,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.003485,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:18.253000Z",
"spacegroup": 166
},
{
"id": "mp-31216",
"created_at": "2022-09-04T14:41:25.159952Z",
"structure_string": "Ba2 Cd22\n1.0\n-6.125469 6.125469 3.950602\n6.125469 -6.125469 3.950602\n6.125469 6.125469 -3.950602\nBa Cd\n2 22\ndirect\n0.750000 0.250000 0.500000 Ba\n0.500000 0.500000 0.000000 Ba\n0.922277 0.005959 0.325581 Cd\n0.680378 0.596697 0.674419 Cd\n0.250000 0.750000 0.500000 Cd\n0.000000 0.000000 0.000000 Cd\n0.125000 0.875000 0.250000 Cd\n0.125000 0.375000 0.250000 Cd\n0.125000 0.875000 0.750000 Cd\n0.625000 0.875000 0.750000 Cd\n0.922277 0.596697 0.916319 Cd\n0.846697 0.430378 0.174419 Cd\n0.255959 0.672277 0.825581 Cd\n0.680378 0.005959 0.083681 Cd\n0.403303 0.077723 0.083681 Cd\n0.994041 0.319622 0.916319 Cd\n0.569622 0.153303 0.825581 Cd\n0.327723 0.744041 0.174419 Cd\n0.327723 0.153303 0.583681 Cd\n0.403303 0.319622 0.325581 Cd\n0.994041 0.077723 0.674419 Cd\n0.569622 0.744041 0.416319 Cd\n0.846697 0.672277 0.416319 Cd\n0.255959 0.430378 0.583681 Cd\n",
"nsites": 24,
"nelements": 2,
"elements": [
"Ba",
"Cd"
],
"chemical_system": "Ba-Cd",
"density": 7.695127424486947,
"density_atomic": 0.04047708963356457,
"volume": 592.9280048854754,
"volume_molar": 14.87789960819292,
"formula_full": "Ba2 Cd22",
"formula_reduced": "BaCd11",
"formula_anonymous": "AB11",
"energy": -27.984127110000003,
"energy_per_atom": -1.16600529625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -27.984127110000003,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001809,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:17.957000Z",
"spacegroup": 141
},
{
"id": "mp-1228287",
"created_at": "2022-09-04T14:47:19.342288Z",
"structure_string": "Ba7 Cd31\n1.0\n5.415667 -9.380210 0.000000\n5.415667 9.380210 0.000000\n0.000000 0.000000 10.554280\nBa Cd\n7 31\ndirect\n0.000000 0.000000 0.500000 Ba\n0.333333 0.666667 0.500000 Ba\n0.165904 0.331808 0.000000 Ba\n0.668192 0.834096 0.000000 Ba\n0.165904 0.834096 0.000000 Ba\n0.666667 0.333333 0.288004 Ba\n0.666667 0.333333 0.711996 Ba\n0.393366 0.333281 0.500000 Cd\n0.666719 0.060085 0.500000 Cd\n0.939915 0.606634 0.500000 Cd\n0.939915 0.333281 0.500000 Cd\n0.666719 0.606634 0.500000 Cd\n0.393366 0.060085 0.500000 Cd\n0.164870 0.329740 0.331732 Cd\n0.670260 0.835130 0.331732 Cd\n0.164870 0.835130 0.331732 Cd\n0.164870 0.329740 0.668268 Cd\n0.670260 0.835130 0.668268 Cd\n0.164870 0.835130 0.668268 Cd\n0.000000 0.000000 0.150565 Cd\n0.333333 0.666667 0.146421 Cd\n0.333333 0.666667 0.853579 Cd\n0.000000 0.000000 0.849435 Cd\n0.298688 0.149344 0.240434 Cd\n0.850656 0.149344 0.240434 Cd\n0.850656 0.701312 0.240434 Cd\n0.482701 0.517299 0.235621 Cd\n0.034599 0.517299 0.235621 Cd\n0.482701 0.965401 0.235621 Cd\n0.034599 0.517299 0.764379 Cd\n0.482701 0.517299 0.764379 Cd\n0.482701 0.965401 0.764379 Cd\n0.850656 0.149344 0.759566 Cd\n0.298688 0.149344 0.759566 Cd\n0.850656 0.701312 0.759566 Cd\n0.466855 0.233428 0.000000 Cd\n0.766572 0.233428 0.000000 Cd\n0.766572 0.533145 0.000000 Cd\n",
"nsites": 38,
"nelements": 2,
"elements": [
"Ba",
"Cd"
],
"chemical_system": "Ba-Cd",
"density": 6.884911549340612,
"density_atomic": 0.03543728779191939,
"volume": 1072.3168269289777,
"volume_molar": 16.993797029165428,
"formula_full": "Ba7 Cd31",
"formula_reduced": "Ba7Cd31",
"formula_anonymous": "A7B31",
"energy": -51.02130933,
"energy_per_atom": -1.342666035,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -51.02130933,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0133464,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:59.739000Z",
"spacegroup": 187
},
{
"id": "mp-11266",
"created_at": "2022-09-04T14:47:01.096313Z",
"structure_string": "Ba2 Cd4\n1.0\n-2.663319 4.236959 4.398770\n2.663319 -4.236959 4.398770\n2.663319 4.236959 -4.398770\nBa Cd\n2 4\ndirect\n0.202814 0.452814 0.750000 Ba\n0.797186 0.547186 0.250000 Ba\n0.225916 0.164624 0.061292 Cd\n0.774084 0.835376 0.938708 Cd\n0.603332 0.164624 0.438708 Cd\n0.396668 0.835376 0.561292 Cd\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Ba",
"Cd"
],
"chemical_system": "Ba-Cd",
"density": 6.057559502827255,
"density_atomic": 0.030219171667496977,
"volume": 198.54945284464753,
"volume_molar": 19.928212547524165,
"formula_full": "Ba2 Cd4",
"formula_reduced": "BaCd2",
"formula_anonymous": "AB2",
"energy": -9.53554956,
"energy_per_atom": -1.58925826,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -9.53554956,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005681,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:49.947000Z",
"spacegroup": 74
}
]
}