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{
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"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=band_gap&page=19",
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"results": [
{
"id": "mp-1218567",
"created_at": "2022-09-04T14:43:53.034637Z",
"structure_string": "Sr8 Fe2 Ru2 O13\n1.0\n6.456007 5.917031 0.000000\n-6.456007 5.917031 0.000000\n0.000000 2.262765 4.955403\nSr Fe Ru O\n8 2 2 13\ndirect\n0.776424 0.474124 0.630525 Sr\n0.019635 0.731976 0.869099 Sr\n0.268024 0.980365 0.130901 Sr\n0.525876 0.223576 0.369475 Sr\n0.731976 0.019635 0.869099 Sr\n0.980365 0.268024 0.130901 Sr\n0.223576 0.525876 0.369475 Sr\n0.474124 0.776424 0.630525 Sr\n0.873187 0.873187 0.375413 Fe\n0.126813 0.126813 0.624587 Fe\n0.379805 0.379805 0.864150 Ru\n0.620195 0.620195 0.135850 Ru\n0.980715 0.295153 0.638499 O\n0.215791 0.536071 0.874509 O\n0.463929 0.784209 0.125491 O\n0.704847 0.019285 0.361501 O\n0.536071 0.215791 0.874509 O\n0.784209 0.463929 0.125491 O\n0.019285 0.704847 0.361501 O\n0.295153 0.980715 0.638499 O\n0.500000 0.500000 0.500000 O\n0.736201 0.736201 0.747491 O\n0.000000 0.000000 0.000000 O\n0.263799 0.263799 0.252509 O\n0.000000 0.000000 0.500000 O\n",
"nsites": 25,
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"elements": [
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"O"
],
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"density": 5.363167900182617,
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"volume": 378.5966896494059,
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"formula_full": "Sr8 Fe2 Ru2 O13",
"formula_reduced": "Sr8Fe2Ru2O13",
"formula_anonymous": "A2B2C8D13",
"energy": -174.74305002,
"energy_per_atom": -6.9897220008,
"energy_above_hull": null,
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"spacegroup": 12
},
{
"id": "mp-1392117",
"created_at": "2022-09-04T14:43:52.724634Z",
"structure_string": "Li2 Cr4 S8\n1.0\n-3.538843 3.548174 4.997783\n3.538843 -3.548174 4.997783\n3.538843 3.548174 -4.997783\nLi Cr S\n2 4 8\ndirect\n0.000000 0.000000 0.500000 Li\n0.000000 0.500000 0.000000 Li\n0.376697 0.626697 0.750000 Cr\n0.623303 0.373303 0.250000 Cr\n0.000000 0.000000 0.000000 Cr\n0.500000 0.000000 0.500000 Cr\n0.748683 0.231865 0.983181 S\n0.748683 0.765502 0.516819 S\n0.735047 0.240598 0.494449 S\n0.251317 0.768135 0.016819 S\n0.753851 0.759402 0.994449 S\n0.251317 0.234498 0.483181 S\n0.246149 0.240598 0.005551 S\n0.264953 0.759402 0.505551 S\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Li",
"Cr",
"S"
],
"chemical_system": "Cr-Li-S",
"density": 3.1646401262977712,
"density_atomic": 0.05577305630480614,
"volume": 251.01726402599127,
"volume_molar": 10.797580693961454,
"formula_full": "Li2 Cr4 S8",
"formula_reduced": "Li(CrS2)2",
"formula_anonymous": "AB2C4",
"energy": -88.57431087,
"energy_per_atom": -6.3267364907142865,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -84.55031087,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9981033,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:20.167000Z",
"spacegroup": 74
},
{
"id": "mp-400",
"created_at": "2022-09-04T14:43:52.727724Z",
"structure_string": "Nd2 Al4\n1.0\n0.000000 4.022040 4.022040\n4.022040 0.000000 4.022040\n4.022040 4.022040 0.000000\nNd Al\n2 4\ndirect\n0.000000 0.000000 0.000000 Nd\n0.250000 0.250000 0.250000 Nd\n0.625000 0.625000 0.625000 Al\n0.125000 0.625000 0.625000 Al\n0.625000 0.125000 0.625000 Al\n0.625000 0.625000 0.125000 Al\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Nd",
"Al"
],
"chemical_system": "Al-Nd",
"density": 5.058534500176303,
"density_atomic": 0.04610861725681169,
"volume": 130.1275196907713,
"volume_molar": 13.06077067212494,
"formula_full": "Nd2 Al4",
"formula_reduced": "NdAl2",
"formula_anonymous": "AB2",
"energy": -27.53016334,
"energy_per_atom": -4.588360556666667,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -27.53016334,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 7.22e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:28.062000Z",
"spacegroup": 227
},
{
"id": "mp-972415",
"created_at": "2022-09-04T14:43:52.358012Z",
"structure_string": "Y1 Er1 Al2\n1.0\n0.000000 3.588200 3.588200\n3.588200 0.000000 3.588200\n3.588200 3.588200 0.000000\nY Er Al\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Y\n0.500000 0.500000 0.500000 Er\n0.250000 0.250000 0.250000 Al\n0.750000 0.750000 0.750000 Al\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Y",
"Er",
"Al"
],
"chemical_system": "Al-Er-Y",
"density": 5.573526272944701,
"density_atomic": 0.04329124443563542,
"volume": 92.397436297936,
"volume_molar": 13.910759181232597,
"formula_full": "Y1 Er1 Al2",
"formula_reduced": "YErAl2",
"formula_anonymous": "ABC2",
"energy": -20.13394358,
"energy_per_atom": -5.033485895,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -20.13394358,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001938,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:23.259000Z",
"spacegroup": 225
},
{
"id": "mp-1192599",
"created_at": "2022-09-04T14:43:52.226240Z",
"structure_string": "Sr2 P4 H4 O16\n1.0\n6.870112 0.000000 0.000000\n-2.331118 6.722723 0.000000\n-1.109838 -2.284687 7.520347\nSr P H O\n2 4 4 16\ndirect\n0.766600 0.782829 0.097216 Sr\n0.233400 0.217171 0.902784 Sr\n0.785928 0.700480 0.579661 P\n0.214072 0.299520 0.420339 P\n0.733239 0.221370 0.909372 P\n0.266761 0.778630 0.090628 P\n0.863436 0.385656 0.706435 H\n0.136564 0.614344 0.293565 H\n0.531392 0.904080 0.739298 H\n0.468608 0.095920 0.260702 H\n0.655143 0.386256 0.996609 O\n0.344857 0.613744 0.003391 O\n0.890151 0.300128 0.788334 O\n0.109849 0.699872 0.211666 O\n0.650058 0.718573 0.717708 O\n0.349942 0.281427 0.282292 O\n0.852231 0.513406 0.581271 O\n0.147769 0.486594 0.418729 O\n0.857729 0.132692 0.021119 O\n0.142271 0.867308 0.978881 O\n0.980810 0.904988 0.632881 O\n0.019190 0.095012 0.367119 O\n0.674203 0.671189 0.388028 O\n0.325797 0.328811 0.611972 O\n0.516922 0.040498 0.784970 O\n0.483078 0.959502 0.215030 O\n",
"nsites": 26,
"nelements": 4,
"elements": [
"Sr",
"P",
"H",
"O"
],
"chemical_system": "H-O-P-Sr",
"density": 2.6732286732299717,
"density_atomic": 0.0748559684747869,
"volume": 347.33369335482394,
"volume_molar": 8.044970738743949,
"formula_full": "Sr2 P4 H4 O16",
"formula_reduced": "SrP2(HO4)2",
"formula_anonymous": "AB2C2D8",
"energy": -176.74780721,
"energy_per_atom": -6.797992584999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -165.75580721,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 4.0004014,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:26.976000Z",
"spacegroup": 2
},
{
"id": "mp-861604",
"created_at": "2022-09-04T14:43:52.737487Z",
"structure_string": "Ca2 Tl1 Pb1\n1.0\n0.000000 3.929541 3.929541\n3.929541 0.000000 3.929541\n3.929541 3.929541 0.000000\nCa Tl Pb\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Ca\n0.250000 0.250000 0.250000 Ca\n0.000000 0.000000 0.000000 Tl\n0.500000 0.500000 0.500000 Pb\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ca",
"Tl",
"Pb"
],
"chemical_system": "Ca-Pb-Tl",
"density": 6.728659429091809,
"density_atomic": 0.03296131443803274,
"volume": 121.35438371306456,
"volume_molar": 18.270329514078156,
"formula_full": "Ca2 Tl1 Pb1",
"formula_reduced": "Ca2TlPb",
"formula_anonymous": "ABC2",
"energy": -12.07603238,
"energy_per_atom": -3.019008095,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -12.07603238,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.0034373,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:23.900000Z",
"spacegroup": 225
},
{
"id": "mp-1074039",
"created_at": "2022-09-04T14:43:52.766561Z",
"structure_string": "Mg18 Si10\n1.0\n12.316429 -3.594741 0.000000\n12.316429 3.594741 0.000000\n11.267248 0.000000 6.137240\nMg Si\n18 10\ndirect\n0.348589 0.887936 0.674745 Mg\n0.995617 0.250000 0.504383 Mg\n0.887936 0.674745 0.348589 Mg\n0.250000 0.504383 0.995617 Mg\n0.674745 0.348589 0.887936 Mg\n0.504383 0.995617 0.250000 Mg\n0.848589 0.174745 0.387936 Mg\n0.495617 0.004383 0.750000 Mg\n0.174745 0.387936 0.848589 Mg\n0.004383 0.750000 0.495617 Mg\n0.387936 0.848589 0.174745 Mg\n0.750000 0.495617 0.004383 Mg\n0.612064 0.151411 0.825255 Mg\n0.651411 0.112064 0.325255 Mg\n0.151411 0.825255 0.612064 Mg\n0.112064 0.325255 0.651411 Mg\n0.825255 0.612064 0.151411 Mg\n0.325255 0.651411 0.112064 Mg\n0.078683 0.078683 0.078683 Si\n0.193345 0.193345 0.193345 Si\n0.921317 0.921317 0.921317 Si\n0.000000 0.000000 0.000000 Si\n0.806655 0.806655 0.806655 Si\n0.306655 0.306655 0.306655 Si\n0.421317 0.421317 0.421317 Si\n0.693345 0.693345 0.693345 Si\n0.578683 0.578683 0.578683 Si\n0.500000 0.500000 0.500000 Si\n",
"nsites": 28,
"nelements": 2,
"elements": [
"Mg",
"Si"
],
"chemical_system": "Mg-Si",
"density": 2.1949602281788207,
"density_atomic": 0.05152316295308683,
"volume": 543.4448973075415,
"volume_molar": 11.688220238891999,
"formula_full": "Mg18 Si10",
"formula_reduced": "Mg9Si5",
"formula_anonymous": "A5B9",
"energy": -84.97839812000001,
"energy_per_atom": -3.03494279,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -85.68839812,
"band_gap": 0.0,
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"total_magnetization": 0.004546,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:23.729000Z",
"spacegroup": 167
},
{
"id": "mp-768753",
"created_at": "2022-09-04T14:43:52.770550Z",
"structure_string": "Li6 Mn4 P4 C4 O28\n1.0\n6.477525 0.000000 0.000000\n-0.058779 8.291146 0.000000\n-0.029674 -0.775154 10.088647\nLi Mn P C O\n6 4 4 4 28\ndirect\n0.977280 0.259477 0.875574 Li\n0.520835 0.259340 0.872247 Li\n0.946174 0.275206 0.380107 Li\n0.470718 0.729551 0.630732 Li\n0.467513 0.736032 0.116716 Li\n0.241905 0.902987 0.382516 Li\n0.252212 0.329514 0.597519 Mn\n0.252634 0.331548 0.104150 Mn\n0.758362 0.670835 0.899003 Mn\n0.753364 0.671179 0.397436 Mn\n0.745921 0.419778 0.637701 P\n0.750841 0.422332 0.134551 P\n0.254319 0.580252 0.861747 P\n0.248958 0.579858 0.360346 P\n0.253762 0.041837 0.645103 C\n0.252000 0.050394 0.148576 C\n0.744374 0.954020 0.857247 C\n0.749219 0.954151 0.353549 C\n0.240051 0.083795 0.523378 O\n0.746151 0.101204 0.834574 O\n0.255132 0.098535 0.028303 O\n0.245137 0.170561 0.733715 O\n0.769224 0.096638 0.328233 O\n0.228184 0.172585 0.238982 O\n0.937132 0.323222 0.588209 O\n0.559737 0.309268 0.602695 O\n0.939999 0.325616 0.080624 O\n0.564646 0.313697 0.088805 O\n0.254229 0.410407 0.921684 O\n0.756995 0.453910 0.793845 O\n0.229403 0.418879 0.425341 O\n0.766662 0.457016 0.288036 O\n0.275759 0.543267 0.709316 O\n0.729985 0.583900 0.575812 O\n0.274834 0.540061 0.208251 O\n0.734253 0.588248 0.075009 O\n0.063326 0.678499 0.902447 O\n0.441213 0.682972 0.915449 O\n0.432842 0.688260 0.412860 O\n0.065877 0.694556 0.391407 O\n0.735917 0.834412 0.764130 O\n0.276442 0.902408 0.677411 O\n0.727787 0.831709 0.262064 O\n0.753942 0.901651 0.975373 O\n0.273710 0.908789 0.180803 O\n0.752488 0.901422 0.473257 O\n",
"nsites": 46,
"nelements": 5,
"elements": [
"Li",
"Mn",
"P",
"C",
"O"
],
"chemical_system": "C-Li-Mn-O-P",
"density": 2.701007286729943,
"density_atomic": 0.08489873996988842,
"volume": 541.8219400701955,
"volume_molar": 7.093321717302178,
"formula_full": "Li6 Mn4 P4 C4 O28",
"formula_reduced": "Li3Mn2P2(CO7)2",
"formula_anonymous": "A2B2C2D3E14",
"energy": -348.99820172,
"energy_per_atom": -7.586917428695652,
"energy_above_hull": null,
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"energy_uncorrected": -323.09020172,
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"updated_at": "2021-11-28T01:36:27.379000Z",
"spacegroup": 1
},
{
"id": "mp-1095567",
"created_at": "2022-09-04T14:43:52.778578Z",
"structure_string": "Er4 Mn8\n1.0\n-4.358787 -2.632550 -0.124588\n-4.358787 2.632550 -0.124588\n-0.306306 0.000000 -8.337024\nEr Mn\n4 8\ndirect\n0.669410 0.669410 0.938453 Er\n0.330590 0.330590 0.061547 Er\n0.334294 0.334294 0.436511 Er\n0.665706 0.665706 0.563489 Er\n0.000000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.168002 0.168002 0.754544 Mn\n0.831998 0.831998 0.245456 Mn\n0.329411 0.839953 0.255635 Mn\n0.839953 0.329411 0.255635 Mn\n0.670589 0.160047 0.744365 Mn\n0.160047 0.670589 0.744365 Mn\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Er",
"Mn"
],
"chemical_system": "Er-Mn",
"density": 9.63104921544201,
"density_atomic": 0.06278476038013384,
"volume": 191.1291836959372,
"volume_molar": 9.59172372967359,
"formula_full": "Er4 Mn8",
"formula_reduced": "ErMn2",
"formula_anonymous": "AB2",
"energy": -90.8454105,
"energy_per_atom": -7.570450875,
"energy_above_hull": null,
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"band_gap": 0.0,
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"total_magnetization": 5.0155462,
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"updated_at": "2021-11-28T01:36:21.879000Z",
"spacegroup": 12
},
{
"id": "mp-769497",
"created_at": "2022-09-04T14:43:52.228932Z",
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{
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{
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}