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=band_gap&page=29",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=band_gap&page=27",
"results": [
{
"id": "mp-1215248",
"created_at": "2022-09-04T14:43:57.374094Z",
"structure_string": "Zr1 U1 N2\n1.0\n5.618272 -1.670547 0.000000\n5.618272 1.670547 0.000000\n5.121548 0.000000 2.850517\nZr U N\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Zr\n0.000000 0.000000 0.000000 U\n0.246695 0.246695 0.246695 N\n0.753305 0.753305 0.753305 N\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Zr",
"U",
"N"
],
"chemical_system": "N-U-Zr",
"density": 11.087306947039403,
"density_atomic": 0.07475580119208128,
"volume": 53.50755307567637,
"volume_molar": 8.055750408622352,
"formula_full": "Zr1 U1 N2",
"formula_reduced": "ZrUN2",
"formula_anonymous": "ABC2",
"energy": -43.364929270000005,
"energy_per_atom": -10.841232317500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -42.64292927,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.6525573,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:35.496000Z",
"spacegroup": 166
},
{
"id": "mp-684766",
"created_at": "2022-09-04T14:43:57.937551Z",
"structure_string": "Na1 Co2 H3 S2 O10\n1.0\n3.059114 5.534758 0.000000\n-3.059114 5.534758 0.000000\n0.000000 3.340799 6.705358\nNa Co H S O\n1 2 3 2 10\ndirect\n0.497164 0.497164 0.516665 Na\n0.007724 0.492319 0.010973 Co\n0.492319 0.007724 0.010973 Co\n0.097861 0.097861 0.321781 H\n0.531925 0.531925 0.952446 H\n0.885968 0.885968 0.705654 H\n0.957356 0.957356 0.259053 S\n0.037521 0.037521 0.742700 S\n0.634530 0.634530 0.879195 O\n0.319151 0.319151 0.305037 O\n0.759933 0.759933 0.121156 O\n0.750889 0.115554 0.731223 O\n0.871750 0.236468 0.286375 O\n0.115554 0.750889 0.731223 O\n0.236468 0.871750 0.286375 O\n0.227209 0.227209 0.889971 O\n0.668473 0.668473 0.672801 O\n0.354205 0.354205 0.106399 O\n",
"nsites": 18,
"nelements": 5,
"elements": [
"Na",
"Co",
"H",
"S",
"O"
],
"chemical_system": "Co-H-Na-O-S",
"density": 2.6912580909723633,
"density_atomic": 0.07927317293889655,
"volume": 227.06294365023498,
"volume_molar": 7.596694489120352,
"formula_full": "Na1 Co2 H3 S2 O10",
"formula_reduced": "NaCo2H3(SO5)2",
"formula_anonymous": "AB2C2D3E10",
"energy": -98.10093827999998,
"energy_per_atom": -5.450052126666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -87.95493828,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.1482668,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:20.319000Z",
"spacegroup": 8
},
{
"id": "mp-1103272",
"created_at": "2022-09-04T14:43:56.385893Z",
"structure_string": "Zr4 Si4 Ni4\n1.0\n3.821161 0.000000 0.000000\n0.000000 6.478937 0.000000\n0.000000 0.000000 7.301057\nZr Si Ni\n4 4 4\ndirect\n0.250000 0.016238 0.814594 Zr\n0.250000 0.516238 0.685406 Zr\n0.750000 0.983762 0.185406 Zr\n0.750000 0.483762 0.314594 Zr\n0.250000 0.774428 0.386176 Si\n0.250000 0.274428 0.113824 Si\n0.750000 0.225572 0.613824 Si\n0.750000 0.725572 0.886176 Si\n0.250000 0.141241 0.438838 Ni\n0.250000 0.641241 0.061162 Ni\n0.750000 0.858759 0.561162 Ni\n0.750000 0.358759 0.938838 Ni\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Zr",
"Si",
"Ni"
],
"chemical_system": "Ni-Si-Zr",
"density": 6.5411082149914375,
"density_atomic": 0.06638904379201174,
"volume": 180.75271633064096,
"volume_molar": 9.070985837462256,
"formula_full": "Zr4 Si4 Ni4",
"formula_reduced": "ZrSiNi",
"formula_anonymous": "ABC",
"energy": -89.64675632,
"energy_per_atom": -7.4705630266666665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -89.93075632,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.17e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:07.357000Z",
"spacegroup": 62
},
{
"id": "mp-760128",
"created_at": "2022-09-04T14:43:57.371110Z",
"structure_string": "Mn11 Cu7 O24\n1.0\n0.008251 -4.294036 -4.294036\n-4.150173 4.276950 -8.562661\n8.308596 -0.008325 -0.008325\nMn Cu O\n11 7 24\ndirect\n0.252473 0.498849 0.125196 Mn\n0.083333 0.833333 0.291667 Mn\n0.583333 0.333333 0.291667 Mn\n0.748679 0.498849 0.623654 Mn\n0.914194 0.167817 0.458138 Mn\n0.583333 0.833333 0.791667 Mn\n0.749062 0.001875 0.625938 Mn\n0.249695 0.000611 0.625305 Mn\n0.417605 0.664791 0.957395 Mn\n0.916972 0.666056 0.958028 Mn\n0.417988 0.167817 0.959680 Mn\n0.999091 0.001919 0.001187 Cu\n0.667676 0.664748 0.332603 Cu\n0.083333 0.333333 0.291667 Cu\n0.498990 0.001919 0.250731 Cu\n0.167576 0.664748 0.582147 Cu\n0.327228 0.333333 0.663425 Cu\n0.839439 0.333333 0.919908 Cu\n0.582685 0.819486 0.022097 O\n0.097828 0.819486 0.047389 O\n0.939548 0.665073 0.194417 O\n0.398714 0.661859 0.194270 O\n0.115303 0.333333 0.046770 O\n0.565583 0.333333 0.053763 O\n0.420650 0.181183 0.202759 O\n0.068839 0.847180 0.535944 O\n0.268498 0.485484 0.354909 O\n0.898168 0.181183 0.228424 O\n0.746017 0.485484 0.380575 O\n0.583981 0.847180 0.561236 O\n0.601083 0.333333 0.529571 O\n0.051364 0.333333 0.536563 O\n0.227118 0.001594 0.388916 O\n0.439428 0.661859 0.717589 O\n0.767953 0.004808 0.389064 O\n0.895379 0.665073 0.720656 O\n0.917418 0.153199 0.689442 O\n0.737283 0.513468 0.869577 O\n0.429384 0.153199 0.713756 O\n0.249248 0.513468 0.893892 O\n0.727239 0.004808 0.865744 O\n0.271288 0.001594 0.862678 O\n",
"nsites": 42,
"nelements": 3,
"elements": [
"Mn",
"Cu",
"O"
],
"chemical_system": "Cu-Mn-O",
"density": 5.195043016860359,
"density_atomic": 0.09168640343048012,
"volume": 458.0831882215326,
"volume_molar": 6.568193902999151,
"formula_full": "Mn11 Cu7 O24",
"formula_reduced": "Mn11Cu7O24",
"formula_anonymous": "A7B11C24",
"energy": -315.96797667,
"energy_per_atom": -7.523047063571428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -281.13197667,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 36.0044774,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:21.516000Z",
"spacegroup": 12
},
{
"id": "mp-1223061",
"created_at": "2022-09-04T14:43:57.391150Z",
"structure_string": "La2 N2 O10\n1.0\n3.778907 0.000000 0.000000\n0.000000 6.899846 0.000000\n0.000000 0.129447 8.295646\nLa N O\n2 2 10\ndirect\n0.254319 0.728087 0.131422 La\n0.754319 0.271913 0.868578 La\n0.639015 0.765093 0.454059 N\n0.139015 0.234907 0.545941 N\n0.760199 0.845724 0.318445 O\n0.260199 0.154276 0.681555 O\n0.763475 0.806921 0.584208 O\n0.263475 0.193079 0.415792 O\n0.743239 0.961165 0.984320 O\n0.243239 0.038835 0.015680 O\n0.755390 0.502765 0.082328 O\n0.255390 0.497235 0.917672 O\n0.386363 0.646766 0.434624 O\n0.886363 0.353234 0.565376 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"La",
"N",
"O"
],
"chemical_system": "La-N-O",
"density": 3.576101757637321,
"density_atomic": 0.06472502441536483,
"volume": 216.299648033452,
"volume_molar": 9.304192334256465,
"formula_full": "La2 N2 O10",
"formula_reduced": "LaNO5",
"formula_anonymous": "ABC5",
"energy": -99.55629351,
"energy_per_atom": -7.111163822142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -92.68629351,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0005851,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:16.779000Z",
"spacegroup": 4
},
{
"id": "mp-1216624",
"created_at": "2022-09-04T14:43:57.391422Z",
"structure_string": "U1 Hg3\n1.0\n1.587417 -2.749487 0.000000\n1.587417 2.749487 0.000000\n0.000000 0.000000 10.866997\nU Hg\n1 3\ndirect\n0.333333 0.666667 0.500000 U\n0.333333 0.666667 0.000000 Hg\n0.000000 0.000000 0.752319 Hg\n0.000000 0.000000 0.247681 Hg\n",
"nsites": 4,
"nelements": 2,
"elements": [
"U",
"Hg"
],
"chemical_system": "Hg-U",
"density": 14.700840434098506,
"density_atomic": 0.042167490031648165,
"volume": 94.85980780449255,
"volume_molar": 14.281477876630017,
"formula_full": "U1 Hg3",
"formula_reduced": "UHg3",
"formula_anonymous": "AB3",
"energy": -11.56530418,
"energy_per_atom": -2.891326045,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -11.56530418,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.3487587,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:21.850000Z",
"spacegroup": 187
},
{
"id": "mp-1038409",
"created_at": "2022-09-04T14:43:56.759613Z",
"structure_string": "Mg30 Mn1 Al1 O32\n1.0\n8.551329 0.000000 0.000000\n0.000000 8.551329 0.000000\n0.000000 0.000000 8.555392\nMg Mn Al O\n30 1 1 32\ndirect\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.000000 0.251155 0.250199 Mg\n0.000000 0.251155 0.749801 Mg\n0.000000 0.748845 0.250199 Mg\n0.000000 0.748845 0.749801 Mg\n0.500000 0.250081 0.250578 Mg\n0.500000 0.250081 0.749422 Mg\n0.500000 0.749919 0.250578 Mg\n0.500000 0.749919 0.749422 Mg\n0.251155 0.000000 0.250199 Mg\n0.251155 0.000000 0.749801 Mg\n0.250081 0.500000 0.250578 Mg\n0.250081 0.500000 0.749422 Mg\n0.748845 0.000000 0.250199 Mg\n0.748845 0.000000 0.749801 Mg\n0.749919 0.500000 0.250578 Mg\n0.749919 0.500000 0.749422 Mg\n0.250392 0.250392 0.000000 Mg\n0.251094 0.251094 0.500000 Mg\n0.250392 0.749608 0.000000 Mg\n0.251094 0.748906 0.500000 Mg\n0.749608 0.250392 0.000000 Mg\n0.748906 0.251094 0.500000 Mg\n0.749608 0.749608 0.000000 Mg\n0.748906 0.748906 0.500000 Mg\n0.000000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Al\n0.235625 0.000000 0.000000 O\n0.254584 0.000000 0.500000 O\n0.247712 0.500000 0.000000 O\n0.250095 0.500000 0.500000 O\n0.764375 0.000000 0.000000 O\n0.745416 0.000000 0.500000 O\n0.752288 0.500000 0.000000 O\n0.749905 0.500000 0.500000 O\n0.249116 0.249116 0.249968 O\n0.249116 0.249116 0.750032 O\n0.249116 0.750884 0.249968 O\n0.249116 0.750884 0.750032 O\n0.750884 0.249116 0.249968 O\n0.750884 0.249116 0.750032 O\n0.750884 0.750884 0.249968 O\n0.750884 0.750884 0.750032 O\n0.000000 0.000000 0.228391 O\n0.000000 0.000000 0.771609 O\n0.000000 0.500000 0.246751 O\n0.000000 0.500000 0.753249 O\n0.500000 0.000000 0.246751 O\n0.500000 0.000000 0.753249 O\n0.500000 0.500000 0.249110 O\n0.500000 0.500000 0.750890 O\n0.000000 0.235625 0.000000 O\n0.000000 0.254584 0.500000 O\n0.000000 0.764375 0.000000 O\n0.000000 0.745416 0.500000 O\n0.500000 0.247712 0.000000 O\n0.500000 0.250095 0.500000 O\n0.500000 0.752288 0.000000 O\n0.500000 0.749905 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Mg",
"Mn",
"Al",
"O"
],
"chemical_system": "Al-Mg-Mn-O",
"density": 3.5117075069847634,
"density_atomic": 0.10229933945112915,
"volume": 625.6149877739371,
"volume_molar": 5.886783621781762,
"formula_full": "Mg30 Mn1 Al1 O32",
"formula_reduced": "Mg30MnAlO32",
"formula_anonymous": "ABC30D32",
"energy": -410.10701085,
"energy_per_atom": -6.40792204453125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -386.45501085,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.1054213,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:22.149000Z",
"spacegroup": 123
},
{
"id": "mp-1087475",
"created_at": "2022-09-04T14:43:57.410617Z",
"structure_string": "Nb2 Cr2 N4\n1.0\n3.035685 0.000000 0.000000\n0.000000 3.035685 0.000000\n0.000000 0.000000 9.241960\nNb Cr N\n2 2 4\ndirect\n0.000000 0.500000 0.670418 Nb\n0.500000 0.000000 0.329582 Nb\n0.000000 0.500000 0.053603 Cr\n0.500000 0.000000 0.946397 Cr\n0.000000 0.500000 0.254788 N\n0.500000 0.000000 0.745212 N\n0.000000 0.000000 0.500000 N\n0.500000 0.500000 0.500000 N\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Nb",
"Cr",
"N"
],
"chemical_system": "Cr-N-Nb",
"density": 6.742741006704759,
"density_atomic": 0.09393176720294895,
"volume": 85.16820494514069,
"volume_molar": 6.4111864807020655,
"formula_full": "Nb2 Cr2 N4",
"formula_reduced": "NbCrN2",
"formula_anonymous": "ABC2",
"energy": -75.35976218,
"energy_per_atom": -9.4199702725,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -73.91576218,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.003231,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:19.118000Z",
"spacegroup": 129
},
{
"id": "mp-32811",
"created_at": "2022-09-04T14:43:57.413141Z",
"structure_string": "Ag4 Te2\n1.0\n2.539697 -3.779850 0.000000\n2.539697 3.779850 0.000000\n0.000000 0.000000 7.666760\nAg Te\n4 2\ndirect\n0.142578 0.857422 0.358007 Ag\n0.357422 0.642578 0.858007 Ag\n0.642578 0.357422 0.141993 Ag\n0.857422 0.142578 0.641993 Ag\n0.000000 0.000000 0.000000 Te\n0.500000 0.500000 0.500000 Te\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Ag",
"Te"
],
"chemical_system": "Ag-Te",
"density": 7.746412268964627,
"density_atomic": 0.040761758804033474,
"volume": 147.1967887559917,
"volume_molar": 14.773996355142788,
"formula_full": "Ag4 Te2",
"formula_reduced": "Ag2Te",
"formula_anonymous": "AB2",
"energy": -18.603697370000003,
"energy_per_atom": -3.1006162283333336,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -17.75969737,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011978,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:22.648000Z",
"spacegroup": 64
},
{
"id": "mp-1073857",
"created_at": "2022-09-04T14:43:57.416401Z",
"structure_string": "Mg6 Si6\n1.0\n4.467882 0.000000 0.000000\n-1.818385 5.089005 0.000000\n-0.864552 -2.035249 10.056685\nMg Si\n6 6\ndirect\n0.198144 0.803427 0.078750 Mg\n0.430572 0.055545 0.737888 Mg\n0.020777 0.393357 0.576700 Mg\n0.292702 0.913261 0.411039 Mg\n0.735947 0.674635 0.818517 Mg\n0.901370 0.267041 0.261870 Mg\n0.672314 0.706118 0.232469 Si\n0.123118 0.402861 0.849863 Si\n0.850559 0.126112 0.997221 Si\n0.456726 0.348711 0.038682 Si\n0.504739 0.463499 0.411102 Si\n0.812854 0.845553 0.585970 Si\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Mg",
"Si"
],
"chemical_system": "Mg-Si",
"density": 2.2827769138021687,
"density_atomic": 0.05247975836590905,
"volume": 228.6595894045736,
"volume_molar": 11.475168612651224,
"formula_full": "Mg6 Si6",
"formula_reduced": "MgSi",
"formula_anonymous": "AB",
"energy": -41.33086808,
"energy_per_atom": -3.444239006666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -41.75686808,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0017423,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:13.728000Z",
"spacegroup": 1
},
{
"id": "mp-24153",
"created_at": "2022-09-04T14:43:57.418556Z",
"structure_string": "La1 H2\n1.0\n0.000000 2.827573 2.827573\n2.827573 0.000000 2.827573\n2.827573 2.827573 0.000000\nLa H\n1 2\ndirect\n0.000000 0.000000 0.000000 La\n0.250000 0.250000 0.250000 H\n0.750000 0.750000 0.750000 H\n",
"nsites": 3,
"nelements": 2,
"elements": [
"La",
"H"
],
"chemical_system": "H-La",
"density": 5.175525095498188,
"density_atomic": 0.06635135267177067,
"volume": 45.21384838739477,
"volume_molar": 9.076138643006344,
"formula_full": "La1 H2",
"formula_reduced": "LaH2",
"formula_anonymous": "AB2",
"energy": -13.95509698,
"energy_per_atom": -4.6516989933333335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -13.59709698,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000556,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:24.310000Z",
"spacegroup": 225
},
{
"id": "mp-1208228",
"created_at": "2022-09-04T14:43:58.470144Z",
"structure_string": "Ti3 Nb1 Al2\n1.0\n2.296482 -3.977623 0.000000\n2.296482 3.977623 0.000000\n0.000000 0.000000 5.501413\nTi Nb Al\n3 1 2\ndirect\n0.333333 0.666667 0.716951 Ti\n0.666667 0.333333 0.283049 Ti\n0.000000 0.000000 0.000000 Ti\n0.000000 0.000000 0.500000 Nb\n0.333333 0.666667 0.224706 Al\n0.666667 0.333333 0.775294 Al\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Ti",
"Nb",
"Al"
],
"chemical_system": "Al-Nb-Ti",
"density": 4.7991039479238,
"density_atomic": 0.059698076943550234,
"volume": 100.5057500541186,
"volume_molar": 10.087662900254664,
"formula_full": "Ti3 Nb1 Al2",
"formula_reduced": "Ti3NbAl2",
"formula_anonymous": "AB2C3",
"energy": -43.21729586,
"energy_per_atom": -7.202882643333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -43.21729586,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005365,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:11.082000Z",
"spacegroup": 164
}
]
}