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{
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"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy_above_hull&page=120",
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"results": [
{
"id": "mp-1173159",
"created_at": "2022-09-04T14:42:11.878152Z",
"structure_string": "Sr2 Li2 Nb4 O12 F2\n1.0\n8.256293 -0.080977 -2.282909\n3.952740 4.084129 -2.282909\n0.443995 0.458754 9.194498\nSr Li Nb O F\n2 2 4 12 2\ndirect\n0.982905 0.090191 0.034621 Sr\n0.517095 0.056001 0.034621 Sr\n0.759372 0.233647 0.487250 Li\n0.740628 0.752391 0.487250 Li\n0.012774 0.651345 0.234833 Nb\n0.539751 0.382570 0.766303 Nb\n0.487226 0.676894 0.234833 Nb\n0.960249 0.462071 0.766303 Nb\n0.972053 0.493088 0.993238 O\n0.245082 0.095939 0.197858 O\n0.969921 0.736090 0.436363 O\n0.254918 0.586103 0.197858 O\n0.522300 0.251638 0.563735 O\n0.527947 0.437194 0.993238 O\n0.765011 0.072642 0.207363 O\n0.530079 0.675932 0.436363 O\n0.772661 0.354491 0.778025 O\n0.734989 0.602663 0.207363 O\n0.977700 0.296239 0.563735 O\n0.727339 0.899813 0.778025 O\n0.250574 0.345955 0.800410 F\n0.249426 0.847103 0.800410 F\n",
"nsites": 22,
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"elements": [
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"Nb",
"O",
"F"
],
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"volume": 321.7081382744263,
"volume_molar": 8.806234965118811,
"formula_full": "Sr2 Li2 Nb4 O12 F2",
"formula_reduced": "SrLiNb2O6F",
"formula_anonymous": "ABCD2E6",
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"band_gap": 2.2565,
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"updated_at": "2021-11-28T01:35:40.678000Z",
"spacegroup": 7
},
{
"id": "mp-1222430",
"created_at": "2022-09-04T14:42:11.889597Z",
"structure_string": "Li2 Ta2 W2 O14\n1.0\n-3.719772 3.763646 5.182290\n3.719772 -3.763646 5.182290\n3.719772 3.763646 -5.182290\nLi Ta W O\n2 2 2 14\ndirect\n0.000000 0.500000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.000000 0.000000 0.000000 Ta\n0.500000 0.000000 0.500000 Ta\n0.500000 0.000000 0.000000 W\n0.500000 0.500000 0.500000 W\n0.954167 0.704167 0.250000 O\n0.045833 0.295833 0.750000 O\n0.558512 0.940630 0.246152 O\n0.194478 0.940630 0.882118 O\n0.557882 0.307882 0.250000 O\n0.194478 0.312360 0.253848 O\n0.558512 0.312360 0.617882 O\n0.176918 0.926918 0.250000 O\n0.441488 0.059370 0.753848 O\n0.805522 0.059370 0.117882 O\n0.442118 0.692118 0.750000 O\n0.805522 0.687640 0.746152 O\n0.441488 0.687640 0.382118 O\n0.823082 0.073082 0.750000 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Li",
"Ta",
"W",
"O"
],
"chemical_system": "Li-O-Ta-W",
"density": 5.535674512468429,
"density_atomic": 0.06891649838323252,
"volume": 290.20627091039245,
"volume_molar": 8.738315064285384,
"formula_full": "Li2 Ta2 W2 O14",
"formula_reduced": "LiTaWO7",
"formula_anonymous": "ABCD7",
"energy": -167.44863113000002,
"energy_per_atom": -8.3724315565,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:39.319000Z",
"spacegroup": 74
},
{
"id": "mp-21197",
"created_at": "2022-09-04T14:42:11.902346Z",
"structure_string": "Nd1 In3\n1.0\n4.723553 0.000000 0.000000\n0.000000 4.723553 0.000000\n0.000000 0.000000 4.723553\nNd In\n1 3\ndirect\n0.000000 0.000000 0.000000 Nd\n0.500000 0.000000 0.500000 In\n0.000000 0.500000 0.500000 In\n0.500000 0.500000 0.000000 In\n",
"nsites": 4,
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"elements": [
"Nd",
"In"
],
"chemical_system": "In-Nd",
"density": 7.699836507621212,
"density_atomic": 0.037953655682801624,
"volume": 105.39169226358783,
"volume_molar": 15.867090143648221,
"formula_full": "Nd1 In3",
"formula_reduced": "NdIn3",
"formula_anonymous": "AB3",
"energy": -14.87474438,
"energy_per_atom": -3.718686095,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:39.452000Z",
"spacegroup": 221
},
{
"id": "mp-1213837",
"created_at": "2022-09-04T14:42:12.115347Z",
"structure_string": "Ce2 Hf2 F14\n1.0\n0.000000 -5.844023 0.000000\n-6.171509 0.000000 1.344846\n-0.091625 0.000000 -8.509300\nCe Hf F\n2 2 14\ndirect\n0.702739 0.657514 0.687448 Ce\n0.202739 0.342486 0.312552 Ce\n0.710816 0.813046 0.224674 Hf\n0.210816 0.186954 0.775326 Hf\n0.880158 0.444841 0.473346 F\n0.380158 0.555159 0.526654 F\n0.417349 0.930906 0.765574 F\n0.917349 0.069094 0.234426 F\n0.948249 0.976868 0.763225 F\n0.448249 0.023132 0.236775 F\n0.004353 0.442856 0.786573 F\n0.504353 0.557144 0.213427 F\n0.705812 0.758979 0.984266 F\n0.205812 0.241021 0.015734 F\n0.712954 0.858296 0.465334 F\n0.212954 0.141704 0.534666 F\n0.493929 0.371405 0.781834 F\n0.993929 0.628595 0.218166 F\n",
"nsites": 18,
"nelements": 3,
"elements": [
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"Hf",
"F"
],
"chemical_system": "Ce-F-Hf",
"density": 4.875431910497743,
"density_atomic": 0.05851369901991053,
"volume": 307.6202718593319,
"volume_molar": 10.291847654257575,
"formula_full": "Ce2 Hf2 F14",
"formula_reduced": "CeHfF7",
"formula_anonymous": "ABC7",
"energy": -135.33794178,
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"updated_at": "2021-11-28T01:35:38.065000Z",
"spacegroup": 4
},
{
"id": "mp-1179610",
"created_at": "2022-09-04T14:42:11.782384Z",
"structure_string": "Sb16 Te16 O72\n1.0\n5.151417 0.000000 0.000000\n0.000000 14.491429 0.000000\n0.000000 5.463552 20.943361\nSb Te O\n16 16 72\ndirect\n0.774337 0.027717 0.657566 Sb\n0.446562 0.181155 0.815258 Sb\n0.706974 0.826002 0.447968 Sb\n0.053438 0.681155 0.815258 Sb\n0.705354 0.733909 0.940270 Sb\n0.225663 0.972283 0.342434 Sb\n0.946562 0.318845 0.184742 Sb\n0.553438 0.818845 0.184742 Sb\n0.205354 0.766091 0.059730 Sb\n0.294646 0.266091 0.059730 Sb\n0.725663 0.527717 0.657566 Sb\n0.293026 0.173998 0.552032 Sb\n0.274337 0.472283 0.342434 Sb\n0.793026 0.326002 0.447968 Sb\n0.206974 0.673998 0.552032 Sb\n0.794646 0.233909 0.940270 Sb\n0.726050 0.479087 0.913547 Te\n0.039154 0.782865 0.293409 Te\n0.139937 0.899835 0.560881 Te\n0.226050 0.020913 0.086453 Te\n0.784122 0.567348 0.223572 Te\n0.960846 0.217135 0.706591 Te\n0.215878 0.432652 0.776428 Te\n0.460846 0.282865 0.293409 Te\n0.639937 0.600165 0.439119 Te\n0.360063 0.399835 0.560881 Te\n0.273950 0.520913 0.086453 Te\n0.860063 0.100165 0.439119 Te\n0.539154 0.717135 0.706591 Te\n0.715878 0.067348 0.223572 Te\n0.284122 0.932652 0.776428 Te\n0.773950 0.979087 0.913547 Te\n0.737942 0.202362 0.227145 O\n0.083217 0.882613 0.078383 O\n0.023490 0.277257 0.524391 O\n0.914960 0.036356 0.123259 O\n0.252320 0.751438 0.228320 O\n0.752320 0.748562 0.771680 O\n0.611030 0.421862 0.620196 O\n0.913987 0.550493 0.836447 O\n0.583217 0.617387 0.921617 O\n0.941230 0.232528 0.402388 O\n0.262058 0.797638 0.772855 O\n0.416972 0.712006 0.003137 O\n0.047990 0.040820 0.261737 O\n0.918202 0.882017 0.369046 O\n0.585040 0.536356 0.123259 O\n0.083028 0.212006 0.003137 O\n0.962736 0.549064 0.306362 O\n0.418202 0.617983 0.630954 O\n0.037264 0.450936 0.693638 O\n0.452010 0.540820 0.261737 O\n0.547990 0.459180 0.738263 O\n0.462736 0.950936 0.693638 O\n0.390507 0.142081 0.113360 O\n0.186276 0.126513 0.765459 O\n0.058770 0.767472 0.597612 O\n0.890507 0.357919 0.886640 O\n0.247680 0.251438 0.228320 O\n0.414960 0.463644 0.876741 O\n0.558770 0.732528 0.402388 O\n0.111827 0.081748 0.508285 O\n0.441230 0.267472 0.597612 O\n0.069110 0.422701 0.421427 O\n0.111030 0.078138 0.379804 O\n0.747680 0.248562 0.771680 O\n0.581798 0.382017 0.369046 O\n0.762058 0.702362 0.227145 O\n0.813724 0.873487 0.234541 O\n0.537264 0.049064 0.306362 O\n0.814278 0.628459 0.702585 O\n0.954470 0.283030 0.105317 O\n0.109493 0.642081 0.113360 O\n0.081798 0.117983 0.630954 O\n0.545530 0.783030 0.105317 O\n0.916972 0.787994 0.996863 O\n0.388970 0.578138 0.379804 O\n0.476510 0.777257 0.524391 O\n0.685722 0.128459 0.702585 O\n0.413987 0.949507 0.163553 O\n0.609493 0.857919 0.886640 O\n0.416783 0.382613 0.078383 O\n0.313724 0.626513 0.765459 O\n0.430890 0.922701 0.421427 O\n0.888173 0.918252 0.491715 O\n0.888970 0.921862 0.620196 O\n0.583028 0.287994 0.996863 O\n0.569110 0.077299 0.578573 O\n0.388173 0.581748 0.508285 O\n0.045530 0.716970 0.894683 O\n0.916783 0.117387 0.921617 O\n0.976510 0.722743 0.475609 O\n0.237942 0.297638 0.772855 O\n0.314278 0.871541 0.297415 O\n0.454470 0.216970 0.894683 O\n0.930890 0.577299 0.578573 O\n0.523490 0.222743 0.475609 O\n0.185722 0.371541 0.297415 O\n0.686276 0.373487 0.234541 O\n0.086013 0.449507 0.163553 O\n0.586013 0.050493 0.836447 O\n0.085040 0.963644 0.876741 O\n0.611827 0.418252 0.491715 O\n0.952010 0.959180 0.738263 O\n",
"nsites": 104,
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],
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"density": 5.461009739272225,
"density_atomic": 0.06651950983981265,
"volume": 1563.4510875147018,
"volume_molar": 9.053194731142899,
"formula_full": "Sb16 Te16 O72",
"formula_reduced": "Sb2Te2O9",
"formula_anonymous": "A2B2C9",
"energy": -637.73301398,
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"spacegroup": 14
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{
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"created_at": "2022-09-04T14:42:11.820602Z",
"structure_string": "Si1 Pt2\n1.0\n-1.991373 1.991373 2.994239\n1.991373 -1.991373 2.994239\n1.991373 1.991373 -2.994239\nSi Pt\n1 2\ndirect\n0.000000 0.000000 0.000000 Si\n0.250000 0.750000 0.500000 Pt\n0.750000 0.250000 0.500000 Pt\n",
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"volume": 47.49541458884733,
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"formula_full": "Si1 Pt2",
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"energy": -19.70825298,
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"updated_at": "2021-11-28T01:35:37.156000Z",
"spacegroup": 139
},
{
"id": "mp-505522",
"created_at": "2022-09-04T14:42:11.825262Z",
"structure_string": "Fe2 Ni4 S8\n1.0\n0.000000 4.691002 4.691002\n4.691002 0.000000 4.691002\n4.691002 4.691002 0.000000\nFe Ni S\n2 4 8\ndirect\n0.750000 0.750000 0.750000 Fe\n0.500000 0.500000 0.500000 Fe\n0.125000 0.125000 0.125000 Ni\n0.625000 0.125000 0.125000 Ni\n0.125000 0.625000 0.125000 Ni\n0.125000 0.125000 0.625000 Ni\n0.880160 0.880160 0.880160 S\n0.890479 0.369840 0.369840 S\n0.369840 0.890479 0.369840 S\n0.369840 0.369840 0.890479 S\n0.880160 0.359521 0.880160 S\n0.880160 0.880160 0.359521 S\n0.359521 0.880160 0.880160 S\n0.369840 0.369840 0.369840 S\n",
"nsites": 14,
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],
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"volume": 206.45568680788458,
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"formula_full": "Fe2 Ni4 S8",
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"updated_at": "2021-11-28T01:35:41.075000Z",
"spacegroup": 227
},
{
"id": "mp-1096790",
"created_at": "2022-09-04T14:42:11.838004Z",
"structure_string": "Cu2 Pb2 Br6\n1.0\n-4.035290 4.035290 5.603684\n4.035290 -4.035290 5.603684\n4.035290 4.035290 -5.603684\nCu Pb Br\n2 2 6\ndirect\n0.250000 0.750000 0.500000 Cu\n0.750000 0.250000 0.500000 Cu\n0.500000 0.500000 0.000000 Pb\n0.000000 0.000000 0.000000 Pb\n0.750000 0.750000 0.000000 Br\n0.250000 0.250000 0.000000 Br\n0.149542 0.649542 0.799083 Br\n0.850458 0.350458 0.200917 Br\n0.649542 0.850458 0.500000 Br\n0.350458 0.149542 0.500000 Br\n",
"nsites": 10,
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"volume": 364.9918192233401,
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"formula_full": "Cu2 Pb2 Br6",
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{
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"structure_string": "Sr6 V6 N10\n1.0\n5.808446 -0.233463 -0.128911\n-0.954645 7.575853 -0.097144\n-2.081813 -3.104844 7.745819\nSr V N\n6 6 10\ndirect\n0.761592 0.430732 0.599405 Sr\n0.238408 0.569268 0.400595 Sr\n0.654118 0.847378 0.890903 Sr\n0.345882 0.152622 0.109097 Sr\n0.677792 0.688133 0.228906 Sr\n0.322208 0.311867 0.771094 Sr\n0.905745 0.317282 0.969003 V\n0.094255 0.682718 0.030997 V\n0.685268 0.989385 0.602084 V\n0.314732 0.010615 0.397916 V\n0.080582 0.874504 0.697331 V\n0.919418 0.125496 0.302669 V\n0.980742 0.100822 0.813793 N\n0.019258 0.899178 0.186207 N\n0.743537 0.736666 0.542463 N\n0.256463 0.263334 0.457537 N\n0.766966 0.515896 0.917817 N\n0.233034 0.484104 0.082183 N\n0.345258 0.940153 0.607582 N\n0.654742 0.059847 0.392418 N\n0.176272 0.765373 0.858502 N\n0.823728 0.234627 0.141498 N\n",
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"elements": [
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],
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"volume": 334.90580015226755,
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"formula_full": "Sr6 V6 N10",
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},
{
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{
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{
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"structure_string": "Li8 Mn6 O14\n1.0\n1.442472 10.490552 0.000000\n-1.442472 10.490552 0.000000\n0.000000 1.742480 8.636385\nLi Mn O\n8 6 14\ndirect\n0.500000 0.500000 0.500000 Li\n0.361297 0.361297 0.075357 Li\n0.215497 0.215497 0.647728 Li\n0.069898 0.069898 0.180126 Li\n0.930102 0.930102 0.819874 Li\n0.784503 0.784503 0.352272 Li\n0.638703 0.638703 0.924643 Li\n0.500000 0.500000 0.000000 Li\n0.069258 0.069258 0.734391 Mn\n0.930742 0.930742 0.265609 Mn\n0.788956 0.788956 0.857502 Mn\n0.640677 0.640677 0.439072 Mn\n0.359323 0.359323 0.560928 Mn\n0.211044 0.211044 0.142498 Mn\n0.506032 0.506032 0.748835 O\n0.365863 0.365863 0.307236 O\n0.224257 0.224257 0.881505 O\n0.075579 0.075579 0.489077 O\n0.928745 0.928745 0.058324 O\n0.794441 0.794441 0.594320 O\n0.645165 0.645165 0.174141 O\n0.493968 0.493968 0.251165 O\n0.354835 0.354835 0.825859 O\n0.205559 0.205559 0.405680 O\n0.071255 0.071255 0.941676 O\n0.924421 0.924421 0.510923 O\n0.775743 0.775743 0.118495 O\n0.634137 0.634137 0.692764 O\n",
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}