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{
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"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formation_energy&page=12150",
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"results": [
{
"id": "mp-1175868",
"created_at": "2022-09-04T14:47:41.928791Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n2.956482 0.000000 0.000000\n-1.307416 4.930342 0.000000\n-1.054339 -0.975487 19.621297\nLi Mn Co O\n9 2 5 16\ndirect\n0.954021 0.194605 0.689437 Li\n0.567390 0.315707 0.813385 Li\n0.188018 0.432559 0.938298 Li\n0.811982 0.567441 0.061702 Li\n0.432610 0.684293 0.186615 Li\n0.045979 0.805395 0.310563 Li\n0.713861 0.941825 0.445784 Li\n0.286139 0.058175 0.554216 Li\n0.000000 0.500000 0.500000 Li\n0.617680 0.627127 0.622325 Mn\n0.382320 0.372873 0.377675 Mn\n0.247594 0.744144 0.751259 Co\n0.878338 0.874267 0.875272 Co\n0.500000 0.000000 0.000000 Co\n0.121662 0.125733 0.124728 Co\n0.752406 0.255856 0.248741 Co\n0.246106 0.870365 0.659192 O\n0.940400 0.012039 0.783737 O\n0.523070 0.138919 0.910321 O\n0.179838 0.261295 0.033528 O\n0.759375 0.388662 0.158573 O\n0.425770 0.508737 0.282187 O\n0.999925 0.616085 0.400791 O\n0.658405 0.782904 0.539977 O\n0.574230 0.491263 0.717813 O\n0.240625 0.611338 0.841427 O\n0.820162 0.738705 0.966472 O\n0.476930 0.861081 0.089679 O\n0.059600 0.987961 0.216263 O\n0.753894 0.129635 0.340808 O\n0.341595 0.217096 0.460023 O\n0.000075 0.383915 0.599209 O\n",
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"Mn",
"Co",
"O"
],
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"density": 4.1976698520938,
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"volume": 286.00919561186697,
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"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -208.27751283,
"energy_per_atom": -6.5086722759375,
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"updated_at": "2021-11-28T01:38:24.323000Z",
"spacegroup": 2
},
{
"id": "mp-863401",
"created_at": "2022-09-04T14:47:41.955167Z",
"structure_string": "Li6 V1 Fe5 O12\n1.0\n2.481909 4.348659 0.178223\n-2.484246 4.350180 -0.169256\n0.640491 0.008220 10.061454\nLi V Fe O\n6 1 5 12\ndirect\n0.293794 0.039357 0.238697 Li\n0.953176 0.713282 0.241371 Li\n0.380597 0.621177 0.757319 Li\n0.616159 0.382490 0.245290 Li\n0.710922 0.950810 0.757547 Li\n0.045407 0.289343 0.759465 Li\n0.991003 0.014527 0.000150 V\n0.500608 0.500973 0.500342 Fe\n0.670743 0.657992 0.999982 Fe\n0.339238 0.327925 0.000169 Fe\n0.832154 0.831712 0.499969 Fe\n0.167302 0.168011 0.499491 Fe\n0.133454 0.844014 0.606722 O\n0.293421 0.708065 0.115270 O\n0.554557 0.778477 0.388794 O\n0.199577 0.488579 0.391371 O\n0.973699 0.346031 0.120791 O\n0.653536 0.028389 0.118131 O\n0.344490 0.975762 0.881720 O\n0.026839 0.654984 0.884901 O\n0.778423 0.554118 0.611435 O\n0.487300 0.198321 0.608392 O\n0.709210 0.291802 0.879283 O\n0.844397 0.133855 0.393400 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"V",
"Fe",
"O"
],
"chemical_system": "Fe-Li-O-V",
"density": 4.3271810984948464,
"density_atomic": 0.11092720275521832,
"volume": 216.3581105796069,
"volume_molar": 5.428912485325158,
"formula_full": "Li6 V1 Fe5 O12",
"formula_reduced": "Li6VFe5O12",
"formula_anonymous": "AB5C6D12",
"energy": -167.95543171999998,
"energy_per_atom": -6.998142988333332,
"energy_above_hull": null,
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"energy_uncorrected": -146.73143172,
"band_gap": 0.0,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:38:14.705000Z",
"spacegroup": 1
},
{
"id": "mp-768464",
"created_at": "2022-09-04T14:47:41.780767Z",
"structure_string": "V3 Fe2 Co1 P6 O24\n1.0\n7.315992 -4.293694 0.000000\n7.315992 4.293694 0.000000\n4.796059 0.000000 6.996954\nV Fe Co P O\n3 2 1 6 24\ndirect\n0.357760 0.357760 0.357760 V\n0.141462 0.141462 0.141462 V\n0.642872 0.642872 0.642872 V\n0.998407 0.998407 0.998407 Fe\n0.498648 0.498648 0.498648 Fe\n0.859289 0.859289 0.859289 Co\n0.753399 0.039653 0.465090 P\n0.039653 0.465090 0.753399 P\n0.465090 0.753399 0.039653 P\n0.542555 0.248661 0.955663 P\n0.955663 0.542555 0.248661 P\n0.248661 0.955663 0.542555 P\n0.878781 0.499251 0.689660 O\n0.499251 0.689660 0.878781 O\n0.689660 0.878781 0.499251 O\n0.916582 0.051813 0.264348 O\n0.814089 0.005237 0.622873 O\n0.594652 0.238109 0.438886 O\n0.051813 0.264348 0.916582 O\n0.238109 0.438886 0.594652 O\n0.380137 0.185701 0.994111 O\n0.438886 0.594652 0.238109 O\n0.739899 0.084208 0.942253 O\n0.994111 0.380137 0.185701 O\n0.005237 0.622873 0.814089 O\n0.264348 0.916582 0.051813 O\n0.558403 0.411781 0.756594 O\n0.622873 0.814089 0.005237 O\n0.756594 0.558403 0.411781 O\n0.942253 0.739899 0.084208 O\n0.411781 0.756594 0.558403 O\n0.185701 0.994111 0.380137 O\n0.084208 0.942253 0.739899 O\n0.319575 0.108931 0.500677 O\n0.500677 0.319575 0.108931 O\n0.108931 0.500677 0.319575 O\n",
"nsites": 36,
"nelements": 5,
"elements": [
"V",
"Fe",
"Co",
"P",
"O"
],
"chemical_system": "Co-Fe-O-P-V",
"density": 3.3743596722021523,
"density_atomic": 0.08189533697590488,
"volume": 439.58546761449753,
"volume_molar": 7.353459894513682,
"formula_full": "V3 Fe2 Co1 P6 O24",
"formula_reduced": "V3Fe2Co(PO4)6",
"formula_anonymous": "AB2C3D6E24",
"energy": -290.46547409,
"energy_per_atom": -8.068485391388888,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -262.72747409,
"band_gap": 0.0,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:38:21.496000Z",
"spacegroup": 146
},
{
"id": "mp-1094330",
"created_at": "2022-09-04T14:47:41.810878Z",
"structure_string": "Mg1 Ti3\n1.0\n-1.438239 2.603544 4.827833\n1.438239 -2.603544 4.827833\n1.438239 2.603544 -4.827833\nMg Ti\n1 3\ndirect\n0.328559 0.000000 0.328559 Mg\n0.840801 0.500000 0.340801 Ti\n0.247479 0.248826 0.998653 Ti\n0.749827 0.751174 0.998653 Ti\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Mg",
"Ti"
],
"chemical_system": "Mg-Ti",
"density": 3.855734309946215,
"density_atomic": 0.05531612868076622,
"volume": 72.31164030086629,
"volume_molar": 10.88677191195764,
"formula_full": "Mg1 Ti3",
"formula_reduced": "MgTi3",
"formula_anonymous": "AB3",
"energy": -24.72703464,
"energy_per_atom": -6.18175866,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -24.72703464,
"band_gap": 0.0,
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"total_magnetization": 0.0004252,
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"updated_at": "2021-11-28T01:38:21.506000Z",
"spacegroup": 44
},
{
"id": "mp-1573704",
"created_at": "2022-09-04T14:47:41.822155Z",
"structure_string": "Sr6 La2 Ti4 Mn4 O24\n1.0\n3.987196 -0.004920 3.912172\n-3.986481 7.775931 3.902122\n-3.972207 -7.771651 3.907052\nSr La Ti Mn O\n6 2 4 4 24\ndirect\n0.000889 0.374801 0.125273 Sr\n0.500495 0.874501 0.125197 Sr\n0.000983 0.623481 0.869891 Sr\n0.500872 0.123448 0.869851 Sr\n0.500636 0.624706 0.377371 Sr\n0.000682 0.124709 0.377374 Sr\n0.499086 0.373609 0.620602 La\n0.999811 0.873338 0.620571 La\n0.499231 0.499270 0.996351 Ti\n0.999157 0.999180 0.996302 Ti\n0.500968 0.248085 0.247297 Ti\n0.000968 0.748055 0.247353 Ti\n0.502810 0.998009 0.500292 Mn\n0.000693 0.250326 0.749281 Mn\n0.002831 0.498111 0.500229 Mn\n0.500357 0.750201 0.749333 Mn\n0.252410 0.621223 0.623409 O\n0.752594 0.121149 0.623368 O\n0.005650 0.372535 0.623209 O\n0.504673 0.872512 0.623268 O\n0.763172 0.618939 0.621969 O\n0.263353 0.119041 0.621951 O\n0.246650 0.127556 0.127815 O\n0.746531 0.627564 0.127875 O\n0.496824 0.377991 0.128020 O\n0.996753 0.877894 0.127876 O\n0.744028 0.128045 0.126269 O\n0.243872 0.627975 0.126347 O\n0.745375 0.878616 0.872821 O\n0.245399 0.378641 0.872892 O\n0.753064 0.374006 0.381590 O\n0.253033 0.874027 0.381573 O\n0.004768 0.624158 0.380507 O\n0.504795 0.124144 0.380489 O\n0.493377 0.629573 0.873956 O\n0.993664 0.129419 0.873754 O\n0.262069 0.373048 0.383486 O\n0.761872 0.872900 0.383581 O\n0.227737 0.882547 0.870748 O\n0.727869 0.382666 0.870661 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
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"La",
"Ti",
"Mn",
"O"
],
"chemical_system": "La-Mn-O-Sr-Ti",
"density": 5.484001199711938,
"density_atomic": 0.08262880748516752,
"volume": 484.0926695835505,
"volume_molar": 7.288185492790778,
"formula_full": "Sr6 La2 Ti4 Mn4 O24",
"formula_reduced": "Sr3LaTi2Mn2O12",
"formula_anonymous": "AB2C2D3E12",
"energy": -332.68786935,
"energy_per_atom": -8.31719673375,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:38:20.667000Z",
"spacegroup": 8
},
{
"id": "mp-1112367",
"created_at": "2022-09-04T14:47:41.823630Z",
"structure_string": "K2 Hg1 Bi1 F6\n1.0\n0.000000 4.811278 4.811278\n4.811278 0.000000 4.811278\n4.811278 4.811278 0.000000\nK Hg Bi F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Hg\n0.000000 0.000000 0.000000 Bi\n0.765587 0.234413 0.234413 F\n0.234413 0.234413 0.765587 F\n0.234413 0.765587 0.765587 F\n0.234413 0.765587 0.234413 F\n0.765587 0.234413 0.765587 F\n0.765587 0.765587 0.234413 F\n",
"nsites": 10,
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"elements": [
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"Hg",
"Bi",
"F"
],
"chemical_system": "Bi-F-Hg-K",
"density": 4.485999291179702,
"density_atomic": 0.04489403591566106,
"volume": 222.74673675555087,
"volume_molar": 13.414122025725929,
"formula_full": "K2 Hg1 Bi1 F6",
"formula_reduced": "K2HgBiF6",
"formula_anonymous": "ABC2D6",
"energy": -42.26768127,
"energy_per_atom": -4.226768127,
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"updated_at": "2021-11-28T01:38:20.524000Z",
"spacegroup": 225
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{
"id": "mp-758198",
"created_at": "2022-09-04T14:47:41.956824Z",
"structure_string": "V8 Ag6 O24\n1.0\n7.217983 0.000000 0.000000\n3.574354 8.171875 0.000000\n1.809950 2.080655 8.632114\nV Ag O\n8 6 24\ndirect\n0.342635 0.291456 0.039904 V\n0.844611 0.292081 0.042614 V\n0.942346 0.835767 0.564110 V\n0.436168 0.842695 0.568571 V\n0.834486 0.496151 0.664702 V\n0.336156 0.497804 0.662524 V\n0.953143 0.626085 0.937785 V\n0.452054 0.629437 0.934702 V\n0.720698 0.942727 0.222997 Ag\n0.235089 0.932958 0.202310 Ag\n0.637387 0.562380 0.303583 Ag\n0.148920 0.561291 0.302059 Ag\n0.054180 0.193924 0.393449 Ag\n0.738816 0.103609 0.803722 Ag\n0.457517 0.075472 0.067208 O\n0.928243 0.077093 0.069580 O\n0.266704 0.315498 0.228581 O\n0.800212 0.317084 0.231185 O\n0.891579 0.656706 0.119674 O\n0.388286 0.667771 0.115440 O\n0.865185 0.046302 0.545252 O\n0.321208 0.050156 0.535704 O\n0.996460 0.819755 0.366380 O\n0.507232 0.814263 0.369494 O\n0.395039 0.470851 0.480357 O\n0.894130 0.469138 0.480336 O\n0.216671 0.769575 0.598614 O\n0.710166 0.782755 0.600807 O\n0.549285 0.561353 0.686100 O\n0.046012 0.563601 0.684957 O\n0.894612 0.298983 0.779995 O\n0.413593 0.300241 0.782684 O\n0.387344 0.821229 0.811646 O\n0.885019 0.823747 0.819625 O\n0.240096 0.560367 0.918119 O\n0.741511 0.559931 0.917288 O\n0.570929 0.355187 0.006178 O\n0.078276 0.346577 0.989761 O\n",
"nsites": 38,
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"elements": [
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"Ag",
"O"
],
"chemical_system": "Ag-O-V",
"density": 4.69215871583695,
"density_atomic": 0.0746326495108206,
"volume": 509.1605383042254,
"volume_molar": 8.069043239751098,
"formula_full": "V8 Ag6 O24",
"formula_reduced": "V4(AgO4)3",
"formula_anonymous": "A3B4C12",
"energy": -276.58381538000003,
"energy_per_atom": -7.278521457368422,
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"updated_at": "2021-11-28T01:38:20.997000Z",
"spacegroup": 1
},
{
"id": "mp-1185747",
"created_at": "2022-09-04T14:47:41.978270Z",
"structure_string": "Mg17 Al11 Sn1\n1.0\n7.498352 5.324747 0.000000\n-7.498352 5.324747 0.000000\n0.000000 5.282798 7.483409\nMg Al Sn\n17 11 1\ndirect\n0.994807 0.994807 0.345097 Mg\n0.600279 0.600279 0.716611 Mg\n0.005375 0.005375 0.996994 Mg\n0.341426 0.341426 0.661166 Mg\n0.305817 0.305817 0.287172 Mg\n0.685647 0.390782 0.998337 Mg\n0.000598 0.683864 0.604896 Mg\n0.599744 0.278072 0.404366 Mg\n0.007232 0.657625 0.995280 Mg\n0.713623 0.317361 0.683002 Mg\n0.398046 0.998196 0.316310 Mg\n0.998196 0.398046 0.316310 Mg\n0.317361 0.713623 0.683002 Mg\n0.657625 0.007232 0.995280 Mg\n0.278072 0.599744 0.404366 Mg\n0.683864 0.000598 0.604896 Mg\n0.390782 0.685647 0.998337 Mg\n0.825032 0.825032 0.800356 Al\n0.365416 0.184457 0.001229 Al\n0.187500 0.001558 0.635395 Al\n0.824204 0.636067 0.369483 Al\n0.366591 0.002493 0.815626 Al\n0.181899 0.816802 0.183667 Al\n0.816802 0.181899 0.183667 Al\n0.002493 0.366591 0.815626 Al\n0.636067 0.824204 0.369483 Al\n0.001558 0.187500 0.635395 Al\n0.184457 0.365416 0.001229 Al\n0.629500 0.629500 0.177425 Sn\n",
"nsites": 29,
"nelements": 3,
"elements": [
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"Al",
"Sn"
],
"chemical_system": "Al-Mg-Sn",
"density": 2.3027560139793235,
"density_atomic": 0.04852926557050435,
"volume": 597.5775577701291,
"volume_molar": 12.409297130719825,
"formula_full": "Mg17 Al11 Sn1",
"formula_reduced": "Mg17Al11Sn",
"formula_anonymous": "AB11C17",
"energy": -73.23195973,
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"updated_at": "2021-11-28T01:38:19.892000Z",
"spacegroup": 8
},
{
"id": "mp-1173611",
"created_at": "2022-09-04T14:47:42.078253Z",
"structure_string": "Nb2 Br12 O4\n1.0\n9.235449 0.000000 0.000000\n0.000000 9.673564 0.000000\n0.000000 0.000000 10.098962\nNb Br O\n2 12 4\ndirect\n0.000000 0.868136 0.619834 Nb\n0.500000 0.368136 0.380166 Nb\n0.000000 0.354684 0.936111 Br\n0.000000 0.178165 0.089913 Br\n0.000000 0.860879 0.864275 Br\n0.000000 0.122977 0.621305 Br\n0.500000 0.360879 0.135725 Br\n0.500000 0.678165 0.910087 Br\n0.500000 0.854684 0.063889 Br\n0.500000 0.110698 0.384218 Br\n0.500000 0.370554 0.627472 Br\n0.500000 0.622977 0.378695 Br\n0.000000 0.870554 0.372528 Br\n0.000000 0.610698 0.615782 Br\n0.000000 0.546107 0.207855 O\n0.000000 0.462700 0.300386 O\n0.500000 0.046107 0.792145 O\n0.500000 0.962700 0.699614 O\n",
"nsites": 18,
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"elements": [
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"Br",
"O"
],
"chemical_system": "Br-Nb-O",
"density": 2.224494805958928,
"density_atomic": 0.019950383268606525,
"volume": 902.2383057835484,
"volume_molar": 30.185589313846947,
"formula_full": "Nb2 Br12 O4",
"formula_reduced": "Nb(Br3O)2",
"formula_anonymous": "AB2C6",
"energy": -65.28088253,
"energy_per_atom": -3.626715696111111,
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}