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=formula_reduced&page=10382",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formula_reduced&page=10380",
"results": [
{
"id": "mp-1247747",
"created_at": "2022-09-04T14:42:07.859438Z",
"structure_string": "Ta1 Cr3 S8\n1.0\n5.826778 0.055206 3.451973\n1.993125 5.660089 3.454077\n0.000781 0.002898 6.902972\nTa Cr S\n1 3 8\ndirect\n0.999931 0.499868 0.500313 Ta\n0.499874 0.500408 0.499591 Cr\n0.499794 0.499932 0.000035 Cr\n0.500500 0.999525 0.500084 Cr\n0.740592 0.752976 0.753472 S\n0.259578 0.246999 0.746695 S\n0.259300 0.747144 0.246681 S\n0.733003 0.255535 0.255921 S\n0.740670 0.252983 0.753324 S\n0.266832 0.744507 0.744318 S\n0.259460 0.247140 0.246437 S\n0.740461 0.752988 0.253119 S\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Ta",
"Cr",
"S"
],
"chemical_system": "Cr-S-Ta",
"density": 4.344138772892433,
"density_atomic": 0.05289896587890806,
"volume": 226.84753474140513,
"volume_molar": 11.384231543931097,
"formula_full": "Ta1 Cr3 S8",
"formula_reduced": "TaCr3S8",
"formula_anonymous": "AB3C8",
"energy": -85.93520659,
"energy_per_atom": -7.161267215833334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -81.91120659,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.0002528,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:36.429000Z",
"spacegroup": 166
},
{
"id": "mp-1217999",
"created_at": "2022-09-04T14:40:39.962022Z",
"structure_string": "Ta2 Cr8 Si2\n1.0\n2.434155 -4.216080 0.000000\n2.434155 4.216080 0.000000\n0.000000 0.000000 7.640683\nTa Cr Si\n2 8 2\ndirect\n0.666667 0.333333 0.933759 Ta\n0.333333 0.666667 0.066241 Ta\n0.000000 0.000000 0.500000 Cr\n0.000000 0.000000 0.000000 Cr\n0.828209 0.171791 0.261749 Cr\n0.828209 0.656417 0.261749 Cr\n0.343583 0.171791 0.261749 Cr\n0.171791 0.828209 0.738251 Cr\n0.171791 0.343583 0.738251 Cr\n0.656417 0.828209 0.738251 Cr\n0.333333 0.666667 0.431643 Si\n0.666667 0.333333 0.568357 Si\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Ta",
"Cr",
"Si"
],
"chemical_system": "Cr-Si-Ta",
"density": 8.831092122471318,
"density_atomic": 0.07651771563950298,
"volume": 156.82642770643415,
"volume_molar": 7.870256854467586,
"formula_full": "Ta2 Cr8 Si2",
"formula_reduced": "TaCr4Si",
"formula_anonymous": "ABC4",
"energy": -111.53113157,
"energy_per_atom": -9.294260964166666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -111.67313157,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005072,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:04.665000Z",
"spacegroup": 164
},
{
"id": "mp-1217958",
"created_at": "2022-09-04T14:47:04.152740Z",
"structure_string": "Ta1 Cr1 B4\n1.0\n1.534400 -2.657660 0.000000\n1.534400 2.657660 0.000000\n0.000000 0.000000 6.207767\nTa Cr B\n1 1 4\ndirect\n0.000000 0.000000 0.500000 Ta\n0.000000 0.000000 0.000000 Cr\n0.666667 0.333333 0.766554 B\n0.666667 0.333333 0.233446 B\n0.333333 0.666667 0.766554 B\n0.333333 0.666667 0.233446 B\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Ta",
"Cr",
"B"
],
"chemical_system": "B-Cr-Ta",
"density": 9.058378380698336,
"density_atomic": 0.11850804589995086,
"volume": 50.62947375797113,
"volume_molar": 5.0816302929204715,
"formula_full": "Ta1 Cr1 B4",
"formula_reduced": "TaCrB4",
"formula_anonymous": "ABC4",
"energy": -51.28775967,
"energy_per_atom": -8.547959945,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -51.28775967,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.905112,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:57.409000Z",
"spacegroup": 191
},
{
"id": "mp-1218022",
"created_at": "2022-09-04T14:41:33.073536Z",
"structure_string": "Ta4 Cr4 Co4\n1.0\n2.408596 -4.102570 0.000000\n2.408596 4.102570 0.000000\n0.000000 0.000000 8.002144\nTa Cr Co\n4 4 4\ndirect\n0.669105 0.330895 0.316373 Ta\n0.335580 0.664420 0.189362 Ta\n0.335580 0.664420 0.810638 Ta\n0.669105 0.330895 0.683627 Ta\n0.169667 0.830333 0.500000 Cr\n0.342442 0.170627 0.000000 Cr\n0.829373 0.657558 0.000000 Cr\n0.827655 0.172345 0.000000 Cr\n0.999414 0.000586 0.255583 Co\n0.999414 0.000586 0.744417 Co\n0.658121 0.835264 0.500000 Co\n0.164736 0.341879 0.500000 Co\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Ta",
"Cr",
"Co"
],
"chemical_system": "Co-Cr-Ta",
"density": 12.258939572178544,
"density_atomic": 0.0758795815714323,
"volume": 158.14531065519012,
"volume_molar": 7.936444344162355,
"formula_full": "Ta4 Cr4 Co4",
"formula_reduced": "TaCrCo",
"formula_anonymous": "ABC",
"energy": -116.58445439,
"energy_per_atom": -9.715371199166666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -116.58445439,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000144,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:23.973000Z",
"spacegroup": 38
},
{
"id": "mp-1218063",
"created_at": "2022-09-04T14:46:15.703079Z",
"structure_string": "Ta4 Cr4 Ni4\n1.0\n2.397964 -4.286455 0.000000\n2.397964 4.286455 0.000000\n0.000000 0.000000 7.877536\nTa Cr Ni\n4 4 4\ndirect\n0.336262 0.663738 0.188334 Ta\n0.663909 0.336091 0.311911 Ta\n0.663909 0.336091 0.688089 Ta\n0.336262 0.663738 0.811666 Ta\n0.001894 0.998106 0.249189 Cr\n0.001894 0.998106 0.750811 Cr\n0.832129 0.665572 0.000000 Cr\n0.334428 0.167871 0.000000 Cr\n0.827135 0.172865 0.000000 Ni\n0.169529 0.336122 0.500000 Ni\n0.663878 0.830471 0.500000 Ni\n0.168807 0.831193 0.500000 Ni\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Ta",
"Cr",
"Ni"
],
"chemical_system": "Cr-Ni-Ta",
"density": 11.961646314245158,
"density_atomic": 0.07410029316263901,
"volume": 161.9426791424671,
"volume_molar": 8.127013407062108,
"formula_full": "Ta4 Cr4 Ni4",
"formula_reduced": "TaCrNi",
"formula_anonymous": "ABC",
"energy": -111.02369379,
"energy_per_atom": -9.2519744825,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -111.02369379,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1106368,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:31.714000Z",
"spacegroup": 38
},
{
"id": "mp-756340",
"created_at": "2022-09-04T14:45:00.147304Z",
"structure_string": "Ta2 Cr2 O8\n1.0\n-0.006517 3.093624 -0.005895\n-0.238879 0.014567 9.354386\n4.678519 0.008350 0.025781\nTa Cr O\n2 2 8\ndirect\n0.499936 0.001097 0.002586 Ta\n0.499936 0.501098 0.002587 Ta\n0.999992 0.751074 0.502522 Cr\n0.999992 0.251074 0.502523 Cr\n0.000002 0.404282 0.196131 O\n0.000002 0.904281 0.196128 O\n0.999962 0.098301 0.809830 O\n0.999962 0.598303 0.809833 O\n0.500383 0.350340 0.700197 O\n0.500383 0.850340 0.700200 O\n0.499618 0.151973 0.305145 O\n0.499618 0.651973 0.305141 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Ta",
"Cr",
"O"
],
"chemical_system": "Cr-O-Ta",
"density": 7.282740498773573,
"density_atomic": 0.08861882209421129,
"volume": 135.41141392336175,
"volume_molar": 6.795554959642569,
"formula_full": "Ta2 Cr2 O8",
"formula_reduced": "TaCrO4",
"formula_anonymous": "ABC4",
"energy": -117.69622886,
"energy_per_atom": -9.808019071666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -108.20222886,
"band_gap": 0.6695000000000002,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:50.056000Z",
"spacegroup": 65
},
{
"id": "mp-752403",
"created_at": "2022-09-04T14:45:53.323315Z",
"structure_string": "Ta4 Cr4 O16\n1.0\n4.500643 0.000001 0.000006\n0.000003 11.950696 0.000007\n0.000006 0.000003 5.030354\nTa Cr O\n4 4 16\ndirect\n0.000000 0.424256 0.249999 Ta\n0.000002 0.575744 0.750000 Ta\n0.500000 0.075742 0.749998 Ta\n0.500001 0.924257 0.250000 Ta\n0.999997 0.178048 0.250001 Cr\n0.000003 0.821952 0.750007 Cr\n0.499998 0.678050 0.250000 Cr\n0.499996 0.321947 0.750005 Cr\n0.233209 0.309805 0.418964 O\n0.233210 0.690195 0.918964 O\n0.241327 0.444128 0.918172 O\n0.241326 0.555873 0.418172 O\n0.258672 0.055873 0.418172 O\n0.258674 0.944127 0.918173 O\n0.266792 0.190196 0.918964 O\n0.266791 0.809805 0.418964 O\n0.733208 0.190196 0.581033 O\n0.733209 0.809805 0.081036 O\n0.741328 0.055874 0.081826 O\n0.741326 0.944126 0.581826 O\n0.758672 0.444127 0.581826 O\n0.758675 0.555873 0.081827 O\n0.766793 0.309806 0.081034 O\n0.766790 0.690195 0.581036 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Ta",
"Cr",
"O"
],
"chemical_system": "Cr-O-Ta",
"density": 7.289769410751461,
"density_atomic": 0.08870435224597067,
"volume": 270.5616961549954,
"volume_molar": 6.789002577123888,
"formula_full": "Ta4 Cr4 O16",
"formula_reduced": "TaCrO4",
"formula_anonymous": "ABC4",
"energy": -234.19866087000003,
"energy_per_atom": -9.75827753625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -215.21066087,
"band_gap": 1.5556000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9939794,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:11.170000Z",
"spacegroup": 60
},
{
"id": "mp-753467",
"created_at": "2022-09-04T14:47:23.466027Z",
"structure_string": "Ta2 Cr2 O8\n1.0\n-0.000054 4.718286 3.056711\n-0.000051 4.718295 -3.056725\n-4.718267 0.000057 -3.056715\nTa Cr O\n2 2 8\ndirect\n0.259919 0.240083 0.499996 Ta\n0.009853 0.990144 0.999999 Ta\n0.749918 0.750078 0.500019 Cr\n0.499926 0.500091 0.999996 Cr\n0.556461 0.247793 0.804253 O\n0.045621 0.757114 0.802732 O\n0.002199 0.302077 0.695720 O\n0.492902 0.809815 0.697282 O\n0.002200 0.693519 0.304277 O\n0.492900 0.204380 0.302716 O\n0.947951 0.247793 0.195743 O\n0.440151 0.757112 0.197266 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Ta",
"Cr",
"O"
],
"chemical_system": "Cr-O-Ta",
"density": 7.245984661124681,
"density_atomic": 0.08817156476874714,
"volume": 136.09829916791338,
"volume_molar": 6.8300259565480435,
"formula_full": "Ta2 Cr2 O8",
"formula_reduced": "TaCrO4",
"formula_anonymous": "ABC4",
"energy": -117.97519073,
"energy_per_atom": -9.831265894166666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -108.48119072999998,
"band_gap": 2.2018,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9999876,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:11.196000Z",
"spacegroup": 109
},
{
"id": "mp-1095419",
"created_at": "2022-09-04T14:42:24.255585Z",
"structure_string": "Ta4 Cr4 P4\n1.0\n3.532657 0.000000 0.000000\n0.000000 6.233713 0.000000\n0.000000 0.000000 7.374797\nTa Cr P\n4 4 4\ndirect\n0.250000 0.031250 0.828100 Ta\n0.250000 0.531250 0.671900 Ta\n0.750000 0.968750 0.171900 Ta\n0.750000 0.468750 0.328100 Ta\n0.250000 0.144649 0.440766 Cr\n0.250000 0.644649 0.059234 Cr\n0.750000 0.855351 0.559234 Cr\n0.750000 0.355351 0.940766 Cr\n0.250000 0.769617 0.367446 P\n0.250000 0.269617 0.132554 P\n0.750000 0.230383 0.632554 P\n0.750000 0.730383 0.867446 P\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Ta",
"Cr",
"P"
],
"chemical_system": "Cr-P-Ta",
"density": 10.793923350642007,
"density_atomic": 0.07388952932843805,
"volume": 162.4046073789447,
"volume_molar": 8.150195047571163,
"formula_full": "Ta4 Cr4 P4",
"formula_reduced": "TaCrP",
"formula_anonymous": "ABC",
"energy": -115.65515050000002,
"energy_per_atom": -9.637929208333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -115.65515050000002,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.6006069,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:46.441000Z",
"spacegroup": 62
},
{
"id": "mp-1097630",
"created_at": "2022-09-04T14:43:56.203463Z",
"structure_string": "Ta1 Cr1 Re2\n1.0\n-4.930513 5.364169 7.763506\n4.930513 -5.364169 7.763506\n4.930513 5.364169 -7.763506\nTa Cr Re\n1 1 2\ndirect\n0.000000 0.500000 0.500000 Ta\n0.000000 0.000000 0.000000 Cr\n0.000000 0.267165 0.267165 Re\n0.000000 0.732835 0.732835 Re\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ta",
"Cr",
"Re"
],
"chemical_system": "Cr-Re-Ta",
"density": 1.2239084260678552,
"density_atomic": 0.004870208415640466,
"volume": 821.3200870735164,
"volume_molar": 123.65262933430431,
"formula_full": "Ta1 Cr1 Re2",
"formula_reduced": "TaCrRe2",
"formula_anonymous": "ABC2",
"energy": -27.48340305,
"energy_per_atom": -6.8708507625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -27.48340305,
"band_gap": 0.2778999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.9992191,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:09.528000Z",
"spacegroup": 71
},
{
"id": "mp-1147689",
"created_at": "2022-09-04T14:40:57.298893Z",
"structure_string": "Ta1 Cu6 O8\n1.0\n0.000000 4.618232 4.618232\n4.618232 0.000000 4.618232\n4.618232 4.618232 0.000000\nTa Cu O\n1 6 8\ndirect\n0.000000 0.000000 0.000000 Ta\n0.000000 0.000000 0.500000 Cu\n0.500000 0.000000 0.000000 Cu\n0.000000 0.500000 0.000000 Cu\n0.500000 0.500000 0.000000 Cu\n0.000000 0.500000 0.500000 Cu\n0.500000 0.000000 0.500000 Cu\n0.134424 0.134424 0.596728 O\n0.134424 0.596728 0.134424 O\n0.596728 0.134424 0.134424 O\n0.865576 0.403272 0.865576 O\n0.134424 0.134424 0.134424 O\n0.865576 0.865576 0.865576 O\n0.865576 0.865576 0.403272 O\n0.403272 0.865576 0.865576 O\n",
"nsites": 15,
"nelements": 3,
"elements": [
"Ta",
"Cu",
"O"
],
"chemical_system": "Cu-O-Ta",
"density": 5.818068412934971,
"density_atomic": 0.07614370848625118,
"volume": 196.99592124158835,
"volume_molar": 7.90891444575146,
"formula_full": "Ta1 Cu6 O8",
"formula_reduced": "Ta(Cu3O4)2",
"formula_anonymous": "AB6C8",
"energy": -96.71895902,
"energy_per_atom": -6.447930601333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -91.22295902,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.4e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:02.304000Z",
"spacegroup": 225
},
{
"id": "mp-10748",
"created_at": "2022-09-04T14:39:33.474056Z",
"structure_string": "Ta1 Cu3 S4\n1.0\n5.564752 0.000000 0.000000\n0.000000 5.564752 0.000000\n0.000000 0.000000 5.564752\nTa Cu S\n1 3 4\ndirect\n0.000000 0.000000 0.000000 Ta\n0.000000 0.000000 0.500000 Cu\n0.000000 0.500000 0.000000 Cu\n0.500000 0.000000 0.000000 Cu\n0.759498 0.759498 0.240502 S\n0.759498 0.240502 0.759498 S\n0.240502 0.759498 0.759498 S\n0.240502 0.240502 0.240502 S\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Ta",
"Cu",
"S"
],
"chemical_system": "Cu-S-Ta",
"density": 4.816679744429984,
"density_atomic": 0.04642506754573597,
"volume": 172.32069704839407,
"volume_molar": 12.97174366858432,
"formula_full": "Ta1 Cu3 S4",
"formula_reduced": "TaCu3S4",
"formula_anonymous": "AB3C4",
"energy": -47.65840424,
"energy_per_atom": -5.95730053,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -45.64640424,
"band_gap": 1.9231000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.94e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:28.765000Z",
"spacegroup": 215
}
]
}