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=12145",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formula_reduced&page=12143",
"results": [
{
"id": "mp-570506",
"created_at": "2022-09-04T14:43:59.620666Z",
"structure_string": "Zr4 I8\n1.0\n3.776409 0.000000 0.000000\n0.000000 6.924741 0.000000\n0.000000 0.000000 16.364336\nZr I\n4 8\ndirect\n0.000000 0.490847 0.006970 Zr\n0.000000 0.883563 0.500483 Zr\n0.500000 0.116437 0.000483 Zr\n0.500000 0.509153 0.506970 Zr\n0.000000 0.884217 0.103677 I\n0.500000 0.777776 0.368896 I\n0.000000 0.222224 0.868896 I\n0.500000 0.723026 0.903731 I\n0.500000 0.115783 0.603677 I\n0.500000 0.384675 0.138543 I\n0.000000 0.276974 0.403731 I\n0.000000 0.615325 0.638543 I\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Zr",
"I"
],
"chemical_system": "I-Zr",
"density": 5.35536037707361,
"density_atomic": 0.028041439193378856,
"volume": 427.9380925224922,
"volume_molar": 21.475861914469593,
"formula_full": "Zr4 I8",
"formula_reduced": "ZrI2",
"formula_anonymous": "AB2",
"energy": -60.12713948,
"energy_per_atom": -5.010594956666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -57.09513948,
"band_gap": 0.2845999999999993,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0022949,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:09.147000Z",
"spacegroup": 31
},
{
"id": "mp-571279",
"created_at": "2022-09-04T14:47:12.620838Z",
"structure_string": "Zr4 I8\n1.0\n3.775334 0.000000 0.000000\n0.000000 6.926649 0.000000\n0.000000 1.468520 16.258790\nZr I\n4 8\ndirect\n0.250000 0.313444 0.996827 Zr\n0.250000 0.812169 0.503253 Zr\n0.750000 0.686556 0.003173 Zr\n0.750000 0.187831 0.496747 Zr\n0.250000 0.398171 0.600714 I\n0.750000 0.601829 0.399286 I\n0.750000 0.447549 0.864391 I\n0.750000 0.058678 0.100614 I\n0.250000 0.552451 0.135609 I\n0.750000 0.890355 0.635670 I\n0.250000 0.941322 0.899386 I\n0.250000 0.109645 0.364330 I\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Zr",
"I"
],
"chemical_system": "I-Zr",
"density": 5.390175004369667,
"density_atomic": 0.028223733602274637,
"volume": 425.1740811156495,
"volume_molar": 21.337151366517496,
"formula_full": "Zr4 I8",
"formula_reduced": "ZrI2",
"formula_anonymous": "AB2",
"energy": -60.12574866,
"energy_per_atom": -5.010479055,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -57.09374866,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003516,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:59.700000Z",
"spacegroup": 11
},
{
"id": "mp-28241",
"created_at": "2022-09-04T14:47:08.230958Z",
"structure_string": "Zr6 I12\n1.0\n5.540421 -7.466581 0.000000\n5.540421 7.466581 0.000000\n-4.521961 0.000000 8.123913\nZr I\n6 12\ndirect\n0.970736 0.910593 0.732558 Zr\n0.732558 0.970736 0.910593 Zr\n0.910593 0.732558 0.970736 Zr\n0.029264 0.089407 0.267442 Zr\n0.267442 0.029264 0.089407 Zr\n0.089407 0.267442 0.029264 Zr\n0.441067 0.366884 0.142015 I\n0.366884 0.142015 0.441067 I\n0.142015 0.441067 0.366884 I\n0.558933 0.633116 0.857985 I\n0.633116 0.857985 0.558933 I\n0.857985 0.558933 0.633116 I\n0.075642 0.222771 0.695232 I\n0.695232 0.075642 0.222771 I\n0.222771 0.695232 0.075642 I\n0.924358 0.777229 0.304768 I\n0.304768 0.924358 0.777229 I\n0.777229 0.304768 0.924358 I\n",
"nsites": 18,
"nelements": 2,
"elements": [
"Zr",
"I"
],
"chemical_system": "I-Zr",
"density": 5.114475464987056,
"density_atomic": 0.026780131057367176,
"volume": 672.1401012355474,
"volume_molar": 22.487346111561763,
"formula_full": "Zr6 I12",
"formula_reduced": "ZrI2",
"formula_anonymous": "AB2",
"energy": -88.75734283,
"energy_per_atom": -4.9309634905555555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -84.20934283,
"band_gap": 0.0754000000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.9979953,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:56.387000Z",
"spacegroup": 148
},
{
"id": "mp-570188",
"created_at": "2022-09-04T14:42:44.846776Z",
"structure_string": "Zr4 I12\n1.0\n6.660409 0.000000 0.000000\n0.000000 8.125324 0.000000\n0.000000 0.000000 14.087711\nZr I\n4 12\ndirect\n0.236745 0.752295 0.500000 Zr\n0.763255 0.752295 0.500000 Zr\n0.263255 0.247705 0.000000 Zr\n0.736745 0.247705 0.000000 Zr\n0.000000 0.602216 0.649712 I\n0.000000 0.052254 0.500000 I\n0.000000 0.101705 0.853560 I\n0.000000 0.101705 0.146440 I\n0.500000 0.898295 0.353560 I\n0.500000 0.397784 0.149712 I\n0.500000 0.458906 0.500000 I\n0.500000 0.898295 0.646440 I\n0.500000 0.397784 0.850288 I\n0.500000 0.947746 0.000000 I\n0.000000 0.541094 0.000000 I\n0.000000 0.602216 0.350288 I\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Zr",
"I"
],
"chemical_system": "I-Zr",
"density": 4.111605829836228,
"density_atomic": 0.02098640077332893,
"volume": 762.3984776052682,
"volume_molar": 28.695443420928957,
"formula_full": "Zr4 I12",
"formula_reduced": "ZrI3",
"formula_anonymous": "AB3",
"energy": -72.42952966,
"energy_per_atom": -4.52684560375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -67.88152966,
"band_gap": 0.1623000000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.97e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:59.197000Z",
"spacegroup": 59
},
{
"id": "mp-23282",
"created_at": "2022-09-04T14:44:14.366817Z",
"structure_string": "Zr2 I6\n1.0\n4.004015 -6.935158 0.000000\n4.004015 6.935158 0.000000\n0.000000 0.000000 6.604068\nZr I\n2 6\ndirect\n0.000000 0.000000 0.000000 Zr\n0.000000 0.000000 0.500000 Zr\n0.302176 0.000000 0.250000 I\n0.302176 0.302176 0.750000 I\n0.000000 0.697824 0.750000 I\n0.000000 0.302176 0.250000 I\n0.697824 0.697824 0.250000 I\n0.697824 0.000000 0.750000 I\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Zr",
"I"
],
"chemical_system": "I-Zr",
"density": 4.273364228009672,
"density_atomic": 0.021812045719127354,
"volume": 366.7698162297846,
"volume_molar": 27.609243248188697,
"formula_full": "Zr2 I6",
"formula_reduced": "ZrI3",
"formula_anonymous": "AB3",
"energy": -36.20954648,
"energy_per_atom": -4.52619331,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -33.93554648,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0959118,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:28.378000Z",
"spacegroup": 193
},
{
"id": "mp-571235",
"created_at": "2022-09-04T14:46:59.145203Z",
"structure_string": "Zr6 I24\n1.0\n8.852047 0.000000 0.000000\n0.000000 8.940146 0.000000\n0.000000 4.077146 18.094602\nZr I\n6 24\ndirect\n0.878805 0.810263 0.582487 Zr\n0.121195 0.189737 0.417513 Zr\n0.610304 0.000000 0.750000 Zr\n0.878805 0.189737 0.917513 Zr\n0.121195 0.810263 0.082487 Zr\n0.389696 0.000000 0.250000 Zr\n0.108598 0.396820 0.907635 I\n0.589126 0.764031 0.258542 I\n0.116848 0.065546 0.575798 I\n0.357755 0.379460 0.427803 I\n0.126143 0.780064 0.241452 I\n0.126143 0.219936 0.258548 I\n0.116848 0.934454 0.924202 I\n0.410874 0.235969 0.741458 I\n0.891402 0.603180 0.092365 I\n0.873857 0.219936 0.758548 I\n0.410874 0.764031 0.758542 I\n0.891402 0.396820 0.407635 I\n0.589126 0.235969 0.241458 I\n0.659164 0.072010 0.591396 I\n0.340836 0.927990 0.408604 I\n0.873857 0.780064 0.741452 I\n0.108598 0.603180 0.592365 I\n0.642245 0.379460 0.927803 I\n0.340836 0.072010 0.091396 I\n0.883152 0.065546 0.075798 I\n0.642245 0.620540 0.572197 I\n0.659164 0.927990 0.908604 I\n0.357755 0.620540 0.072197 I\n0.883152 0.934454 0.424202 I\n",
"nsites": 30,
"nelements": 2,
"elements": [
"Zr",
"I"
],
"chemical_system": "I-Zr",
"density": 4.166536162586308,
"density_atomic": 0.020949993729059216,
"volume": 1431.9813355546614,
"volume_molar": 28.745310561343214,
"formula_full": "Zr6 I24",
"formula_reduced": "ZrI4",
"formula_anonymous": "AB4",
"energy": -124.69863682000002,
"energy_per_atom": -4.156621227333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -115.60263682,
"band_gap": 2.0134000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0618729,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:46.984000Z",
"spacegroup": 13
},
{
"id": "mp-541112",
"created_at": "2022-09-04T14:42:28.061566Z",
"structure_string": "Zr4 I16\n1.0\n8.650090 0.000000 0.000000\n0.387700 8.712379 0.000000\n2.273289 0.100153 27.498419\nZr I\n4 16\ndirect\n0.875398 0.152181 0.059002 Zr\n0.124602 0.847819 0.940998 Zr\n0.611437 0.862514 0.173434 Zr\n0.388563 0.137486 0.826566 Zr\n0.118710 0.887730 0.045848 I\n0.881290 0.112270 0.954152 I\n0.652086 0.886639 0.068907 I\n0.347914 0.113361 0.931093 I\n0.871082 0.092625 0.162397 I\n0.128918 0.907375 0.837603 I\n0.804778 0.682884 0.224623 I\n0.195222 0.317116 0.775377 I\n0.105412 0.354749 0.062062 I\n0.894588 0.645251 0.937938 I\n0.625172 0.353082 0.056444 I\n0.374828 0.646918 0.943556 I\n0.438206 0.077309 0.227121 I\n0.561794 0.922691 0.772879 I\n0.389008 0.655969 0.161709 I\n0.610992 0.344031 0.838291 I\n",
"nsites": 20,
"nelements": 2,
"elements": [
"Zr",
"I"
],
"chemical_system": "I-Zr",
"density": 1.9193586890886043,
"density_atomic": 0.00965083487365235,
"volume": 2072.3595690774696,
"volume_molar": 62.40020515158733,
"formula_full": "Zr4 I16",
"formula_reduced": "ZrI4",
"formula_anonymous": "AB4",
"energy": -82.67156800000001,
"energy_per_atom": -4.1335784,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -76.607568,
"band_gap": 2.0575,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:50.528000Z",
"spacegroup": 2
},
{
"id": "mp-1188071",
"created_at": "2022-09-04T14:46:38.136034Z",
"structure_string": "Zr4 I16\n1.0\n8.025851 -0.073314 -0.292545\n-0.078174 8.184307 0.023707\n-0.926171 -0.138650 16.915372\nZr I\n4 16\ndirect\n0.384483 0.161241 0.306746 Zr\n0.615519 0.838760 0.693254 Zr\n0.135198 0.876392 0.108861 Zr\n0.864802 0.123609 0.891139 Zr\n0.331432 0.649980 0.700308 I\n0.668568 0.350020 0.299692 I\n0.826602 0.082907 0.059123 I\n0.173398 0.917093 0.940877 I\n0.070304 0.943084 0.271575 I\n0.929695 0.056916 0.728426 I\n0.313482 0.210823 0.137747 I\n0.686518 0.789176 0.862253 I\n0.936779 0.601763 0.105668 I\n0.063221 0.398236 0.894332 I\n0.219786 0.345445 0.406665 I\n0.780213 0.654554 0.593335 I\n0.527845 0.897850 0.380733 I\n0.472156 0.102150 0.619267 I\n0.437058 0.727036 0.131036 I\n0.562942 0.272962 0.868964 I\n",
"nsites": 20,
"nelements": 2,
"elements": [
"Zr",
"I"
],
"chemical_system": "I-Zr",
"density": 3.5872576039715103,
"density_atomic": 0.018037290779464435,
"volume": 1108.8139701539947,
"volume_molar": 33.38716902460897,
"formula_full": "Zr4 I16",
"formula_reduced": "ZrI4",
"formula_anonymous": "AB4",
"energy": -82.62394988,
"energy_per_atom": -4.131197494,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -76.55994988,
"band_gap": 2.0222,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.66e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:41.284000Z",
"spacegroup": 2
},
{
"id": "mp-1215265",
"created_at": "2022-09-04T14:42:16.015463Z",
"structure_string": "Zr1 In1\n1.0\n5.206109 -1.618300 0.000000\n5.206109 1.618300 0.000000\n4.703067 0.000000 2.757469\nZr In\n1 1\ndirect\n0.500000 0.500000 0.500000 Zr\n0.000000 0.000000 0.000000 In\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Zr",
"In"
],
"chemical_system": "In-Zr",
"density": 7.3636295032935015,
"density_atomic": 0.043044440831138286,
"volume": 46.46360741090643,
"volume_molar": 13.990519202292884,
"formula_full": "Zr1 In1",
"formula_reduced": "ZrIn",
"formula_anonymous": "AB",
"energy": -11.62159777,
"energy_per_atom": -5.810798885,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -11.62159777,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004085,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:45.311000Z",
"spacegroup": 166
},
{
"id": "mp-1207380",
"created_at": "2022-09-04T14:47:35.389592Z",
"structure_string": "Zr1 In1\n1.0\n3.163592 0.000000 0.000000\n0.000000 3.163592 0.000000\n0.000000 0.000000 4.457695\nZr In\n1 1\ndirect\n0.000000 0.000000 0.000000 Zr\n0.500000 0.500000 0.500000 In\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Zr",
"In"
],
"chemical_system": "In-Zr",
"density": 7.668908687332732,
"density_atomic": 0.04482896458650614,
"volume": 44.614012802830054,
"volume_molar": 13.433593248354235,
"formula_full": "Zr1 In1",
"formula_reduced": "ZrIn",
"formula_anonymous": "AB",
"energy": -11.92832088,
"energy_per_atom": -5.96416044,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -11.92832088,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005603,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:20.552000Z",
"spacegroup": 123
},
{
"id": "mp-580886",
"created_at": "2022-09-04T14:46:19.832751Z",
"structure_string": "Zr2 I2 N2\n1.0\n10.890515 -1.879120 0.000000\n10.890515 1.879120 0.000000\n10.566280 0.000000 3.238541\nZr I N\n2 2 2\ndirect\n0.793879 0.793879 0.793879 Zr\n0.206121 0.206121 0.206121 Zr\n0.392252 0.392252 0.392252 I\n0.607748 0.607748 0.607748 I\n0.139472 0.139472 0.139472 N\n0.860528 0.860528 0.860528 N\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Zr",
"I",
"N"
],
"chemical_system": "I-N-Zr",
"density": 5.816178268011491,
"density_atomic": 0.045265666844867665,
"volume": 132.55079220555646,
"volume_molar": 13.303992141856197,
"formula_full": "Zr2 I2 N2",
"formula_reduced": "ZrIN",
"formula_anonymous": "ABC",
"energy": -46.35954393,
"energy_per_atom": -7.726590655,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -44.87954393,
"band_gap": 0.5200000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002076,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:28.059000Z",
"spacegroup": 166
},
{
"id": "mp-23052",
"created_at": "2022-09-04T14:43:14.349360Z",
"structure_string": "Zr2 I2 N2\n1.0\n3.772296 0.000000 0.000000\n0.000000 4.162897 0.000000\n0.000000 0.000000 9.882078\nZr I N\n2 2 2\ndirect\n0.000000 0.500000 0.913486 Zr\n0.500000 0.000000 0.086514 Zr\n0.500000 0.500000 0.678513 I\n0.000000 0.000000 0.321487 I\n0.000000 0.000000 0.975507 N\n0.500000 0.500000 0.024493 N\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Zr",
"I",
"N"
],
"chemical_system": "I-N-Zr",
"density": 4.967871238532102,
"density_atomic": 0.03866353368987725,
"volume": 155.1849876973583,
"volume_molar": 15.575763995872668,
"formula_full": "Zr2 I2 N2",
"formula_reduced": "ZrIN",
"formula_anonymous": "ABC",
"energy": -46.53866713,
"energy_per_atom": -7.756444521666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -45.05866713,
"band_gap": 1.2172,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1.14e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:08.099000Z",
"spacegroup": 59
}
]
}