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{
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"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=band_gap&page=10261",
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"results": [
{
"id": "mp-559237",
"created_at": "2022-09-04T14:44:02.432344Z",
"structure_string": "Nd6 Si4 S16 Br2\n1.0\n3.876695 7.917541 0.000000\n-3.876695 7.917541 0.000000\n0.000000 1.493548 10.853433\nNd Si S Br\n6 4 16 2\ndirect\n0.925689 0.680085 0.183844 Nd\n0.680085 0.925689 0.683844 Nd\n0.319915 0.074311 0.316156 Nd\n0.387505 0.612495 0.750000 Nd\n0.074311 0.319915 0.816156 Nd\n0.612495 0.387505 0.250000 Nd\n0.375000 0.305846 0.029076 Si\n0.694154 0.625000 0.470924 Si\n0.625000 0.694154 0.970924 Si\n0.305846 0.375000 0.529076 Si\n0.603927 0.105625 0.144806 S\n0.724202 0.409023 0.953953 S\n0.894375 0.396073 0.355194 S\n0.409023 0.724202 0.453953 S\n0.590977 0.275798 0.546047 S\n0.854371 0.712353 0.914322 S\n0.741875 0.554049 0.661961 S\n0.105625 0.603927 0.644806 S\n0.258125 0.445951 0.338039 S\n0.445951 0.258125 0.838039 S\n0.712353 0.854371 0.414322 S\n0.145629 0.287647 0.085678 S\n0.275798 0.590977 0.046047 S\n0.396073 0.894375 0.855194 S\n0.287647 0.145629 0.585678 S\n0.554049 0.741875 0.161961 S\n0.995326 0.004674 0.750000 Br\n0.004674 0.995326 0.250000 Br\n",
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"elements": [
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"S",
"Br"
],
"chemical_system": "Br-Nd-S-Si",
"density": 4.113892210885421,
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"volume": 666.2681921315651,
"volume_molar": 14.329860131882178,
"formula_full": "Nd6 Si4 S16 Br2",
"formula_reduced": "Nd3Si2S8Br",
"formula_anonymous": "AB2C3D8",
"energy": -170.44749245000003,
"energy_per_atom": -6.087410444642858,
"energy_above_hull": null,
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"energy_uncorrected": -161.33149245,
"band_gap": 2.664,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:36:24.877000Z",
"spacegroup": 15
},
{
"id": "mp-1008556",
"created_at": "2022-09-04T14:46:41.207480Z",
"structure_string": "Al1 Ga1 N2\n1.0\n3.164181 0.000000 0.000000\n0.000000 3.164181 0.000000\n0.000000 0.000000 4.467331\nAl Ga N\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Al\n0.000000 0.000000 0.000000 Ga\n0.500000 0.000000 0.738781 N\n0.000000 0.500000 0.261219 N\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Al",
"Ga",
"N"
],
"chemical_system": "Al-Ga-N",
"density": 4.630279982767957,
"density_atomic": 0.08943123382918129,
"volume": 44.72710292290304,
"volume_molar": 6.733822739718239,
"formula_full": "Al1 Ga1 N2",
"formula_reduced": "AlGaN2",
"formula_anonymous": "ABC2",
"energy": -27.86696592,
"energy_per_atom": -6.96674148,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -27.14496592,
"band_gap": 2.6642,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:44.970000Z",
"spacegroup": 115
},
{
"id": "mp-1222947",
"created_at": "2022-09-04T14:42:43.697902Z",
"structure_string": "La2 N2 O8\n1.0\n3.888901 0.000000 0.000000\n0.000000 4.766149 0.000000\n0.000000 0.000000 8.840269\nLa N O\n2 2 8\ndirect\n0.750000 0.750000 0.128091 La\n0.250000 0.250000 0.871909 La\n0.750000 0.750000 0.639805 N\n0.250000 0.250000 0.360195 N\n0.750000 0.750000 0.500719 O\n0.250000 0.250000 0.499281 O\n0.250000 0.750000 0.979341 O\n0.750000 0.250000 0.020659 O\n0.250000 0.480279 0.284710 O\n0.250000 0.019721 0.284710 O\n0.750000 0.519721 0.715290 O\n0.750000 0.980279 0.715290 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"La",
"N",
"O"
],
"chemical_system": "La-N-O",
"density": 4.396410374399896,
"density_atomic": 0.07323543459340706,
"volume": 163.85510738923486,
"volume_molar": 8.222987674524072,
"formula_full": "La2 N2 O8",
"formula_reduced": "LaNO4",
"formula_anonymous": "ABC4",
"energy": -91.69043121,
"energy_per_atom": -7.6408692675,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -86.19443121,
"band_gap": 2.6642,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003143,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:57.929000Z",
"spacegroup": 59
},
{
"id": "mp-19996",
"created_at": "2022-09-04T14:44:09.345028Z",
"structure_string": "Ba2 Gd1 Nb1 O6\n1.0\n0.000000 4.302511 4.302511\n4.302511 0.000000 4.302511\n4.302511 4.302511 0.000000\nBa Gd Nb O\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Ba\n0.500000 0.500000 0.500000 Gd\n0.000000 0.000000 0.000000 Nb\n0.764709 0.235291 0.764709 O\n0.235291 0.235291 0.764709 O\n0.764709 0.764709 0.235291 O\n0.764709 0.235291 0.235291 O\n0.235291 0.764709 0.235291 O\n0.235291 0.764709 0.764709 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Ba",
"Gd",
"Nb",
"O"
],
"chemical_system": "Ba-Gd-Nb-O",
"density": 6.471568986871402,
"density_atomic": 0.06277750283342315,
"volume": 159.29273304378611,
"volume_molar": 9.592832604347834,
"formula_full": "Ba2 Gd1 Nb1 O6",
"formula_reduced": "Ba2GdNbO6",
"formula_anonymous": "ABC2D6",
"energy": -91.89213558,
"energy_per_atom": -9.189213558,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -87.77013558,
"band_gap": 2.6644,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 6.9999998,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:32.141000Z",
"spacegroup": 225
},
{
"id": "mp-4086",
"created_at": "2022-09-04T14:40:17.624391Z",
"structure_string": "La4 Sn4 O14\n1.0\n0.000000 5.410233 5.410233\n5.410233 0.000000 5.410233\n5.410233 5.410233 0.000000\nLa Sn O\n4 4 14\ndirect\n0.125000 0.125000 0.625000 La\n0.125000 0.625000 0.125000 La\n0.625000 0.125000 0.125000 La\n0.125000 0.125000 0.125000 La\n0.625000 0.625000 0.125000 Sn\n0.625000 0.125000 0.625000 Sn\n0.125000 0.625000 0.625000 Sn\n0.625000 0.625000 0.625000 Sn\n0.250000 0.250000 0.250000 O\n0.000000 0.000000 0.000000 O\n0.543163 0.956837 0.543163 O\n0.293163 0.706837 0.293163 O\n0.543163 0.543163 0.956837 O\n0.956837 0.543163 0.543163 O\n0.543163 0.956837 0.956837 O\n0.956837 0.956837 0.543163 O\n0.956837 0.543163 0.956837 O\n0.706837 0.293163 0.293163 O\n0.293163 0.706837 0.706837 O\n0.706837 0.293163 0.706837 O\n0.293163 0.293163 0.706837 O\n0.706837 0.706837 0.293163 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"La",
"Sn",
"O"
],
"chemical_system": "La-O-Sn",
"density": 6.576968399801307,
"density_atomic": 0.06946159923044606,
"volume": 316.7217605660462,
"volume_molar": 8.669741017653397,
"formula_full": "La4 Sn4 O14",
"formula_reduced": "La2Sn2O7",
"formula_anonymous": "A2B2C7",
"energy": -171.43379346,
"energy_per_atom": -7.792445157272727,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -161.81579346,
"band_gap": 2.6644999999999994,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001044,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:01.868000Z",
"spacegroup": 227
},
{
"id": "mp-18494",
"created_at": "2022-09-04T14:46:40.751517Z",
"structure_string": "Nd8 Mo4 O24\n1.0\n-2.869023 2.869023 16.004976\n2.869023 -2.869023 16.004976\n2.869023 2.869023 -16.004976\nNd Mo O\n8 4 24\ndirect\n0.837389 0.837389 0.000000 Nd\n0.587389 0.087389 0.500000 Nd\n0.412611 0.912611 0.500000 Nd\n0.662611 0.662611 0.000000 Nd\n0.912611 0.412611 0.500000 Nd\n0.162611 0.162611 0.000000 Nd\n0.337389 0.337389 0.000000 Nd\n0.087389 0.587389 0.500000 Nd\n0.000000 0.000000 0.000000 Mo\n0.750000 0.250000 0.500000 Mo\n0.250000 0.750000 0.500000 Mo\n0.500000 0.500000 0.000000 Mo\n0.868639 0.375000 0.993639 O\n0.125000 0.631361 0.006361 O\n0.625000 0.118639 0.993639 O\n0.381361 0.875000 0.006361 O\n0.881361 0.875000 0.506361 O\n0.625000 0.618639 0.493639 O\n0.125000 0.131361 0.506361 O\n0.368639 0.375000 0.493639 O\n0.044693 0.539743 0.157121 O\n0.612428 0.117378 0.157121 O\n0.960257 0.455307 0.842879 O\n0.205307 0.862428 0.995051 O\n0.367378 0.362428 0.657121 O\n0.112428 0.955307 0.495051 O\n0.460257 0.617378 0.504949 O\n0.882622 0.039743 0.495051 O\n0.544693 0.387572 0.504949 O\n0.789743 0.794693 0.657121 O\n0.137572 0.132622 0.342879 O\n0.705307 0.710257 0.342879 O\n0.382622 0.887572 0.842879 O\n0.637572 0.294693 0.004949 O\n0.289743 0.632622 0.995051 O\n0.867378 0.210257 0.004949 O\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Nd",
"Mo",
"O"
],
"chemical_system": "Mo-Nd-O",
"density": 6.0554643406055915,
"density_atomic": 0.06831552693224655,
"volume": 526.966586025221,
"volume_molar": 8.815185991279249,
"formula_full": "Nd8 Mo4 O24",
"formula_reduced": "Nd2MoO6",
"formula_anonymous": "AB2C6",
"energy": -312.08688229000006,
"energy_per_atom": -8.669080063611112,
"energy_above_hull": null,
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"energy_uncorrected": -282.79088229,
"band_gap": 2.6647,
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"updated_at": "2021-11-28T01:37:43.336000Z",
"spacegroup": 142
},
{
"id": "mp-1199835",
"created_at": "2022-09-04T14:41:56.908478Z",
"structure_string": "Cs4 Fe4 P8 H12 C4 O40\n1.0\n8.011244 0.000000 -1.469170\n0.000000 10.415407 0.000000\n0.022212 0.000000 11.677513\nCs Fe P H C O\n4 4 8 12 4 40\ndirect\n0.053104 0.826757 0.662912 Cs\n0.553104 0.673243 0.162912 Cs\n0.946896 0.173243 0.337088 Cs\n0.446896 0.326757 0.837088 Cs\n0.043870 0.235012 0.999489 Fe\n0.543870 0.264988 0.499489 Fe\n0.956130 0.764988 0.000511 Fe\n0.456130 0.735012 0.500511 Fe\n0.852862 0.199717 0.720122 P\n0.352862 0.300283 0.220122 P\n0.147138 0.800283 0.279878 P\n0.647138 0.699717 0.779878 P\n0.250328 0.977086 0.956615 P\n0.750328 0.522914 0.456615 P\n0.749672 0.022914 0.043385 P\n0.249672 0.477086 0.543385 P\n0.774133 0.025546 0.791423 H\n0.274133 0.474454 0.291423 H\n0.225867 0.974454 0.208577 H\n0.725867 0.525546 0.708577 H\n0.047657 0.296803 0.638839 H\n0.547657 0.203197 0.138839 H\n0.952343 0.703197 0.361161 H\n0.452343 0.796803 0.861161 H\n0.456724 0.997146 0.106583 H\n0.956724 0.502854 0.606583 H\n0.543276 0.002854 0.893417 H\n0.043276 0.497146 0.393417 H\n0.923181 0.491254 0.029181 C\n0.423181 0.008746 0.529181 C\n0.076819 0.508746 0.970819 C\n0.576819 0.991254 0.470819 C\n0.900795 0.255336 0.841933 O\n0.400795 0.244664 0.341933 O\n0.099205 0.744664 0.158067 O\n0.599205 0.755336 0.658067 O\n0.691420 0.261680 0.657477 O\n0.191420 0.238320 0.157477 O\n0.308580 0.738320 0.342523 O\n0.808580 0.761680 0.842523 O\n0.831306 0.047979 0.725602 O\n0.331306 0.452021 0.225602 O\n0.168694 0.952021 0.274398 O\n0.668694 0.547979 0.774398 O\n0.996930 0.208529 0.646219 O\n0.496930 0.291471 0.146219 O\n0.003070 0.791471 0.353781 O\n0.503070 0.708529 0.853781 O\n0.093616 0.893158 0.938647 O\n0.593616 0.606842 0.438647 O\n0.906384 0.106842 0.061353 O\n0.406384 0.393158 0.561353 O\n0.207063 0.120820 0.939767 O\n0.707063 0.379180 0.439767 O\n0.792937 0.879180 0.060233 O\n0.292937 0.620820 0.560233 O\n0.372008 0.936786 0.876014 O\n0.872008 0.563214 0.376014 O\n0.627992 0.063214 0.123986 O\n0.127992 0.436786 0.623986 O\n0.340417 0.954181 0.089758 O\n0.840417 0.545819 0.589758 O\n0.659583 0.045819 0.910242 O\n0.159583 0.454181 0.410242 O\n0.889007 0.378374 0.056344 O\n0.389007 0.121626 0.556344 O\n0.110993 0.621626 0.943656 O\n0.610993 0.878374 0.443656 O\n0.156922 0.407404 0.955022 O\n0.656922 0.092596 0.455022 O\n0.843078 0.592596 0.044978 O\n0.343078 0.907404 0.544978 O\n",
"nsites": 72,
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"elements": [
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"Fe",
"P",
"H",
"C",
"O"
],
"chemical_system": "C-Cs-Fe-H-O-P",
"density": 2.9010935786984935,
"density_atomic": 0.07386768104325919,
"volume": 974.7158565575461,
"volume_molar": 8.152605679435434,
"formula_full": "Cs4 Fe4 P8 H12 C4 O40",
"formula_reduced": "CsFeP2H3CO10",
"formula_anonymous": "ABCD2E3F10",
"energy": -506.37561618,
"energy_per_atom": -7.0329946691666665,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:35.311000Z",
"spacegroup": 14
},
{
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