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{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formation_energy&page=86",
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"results": [
{
"id": "mp-1047307",
"created_at": "2022-09-04T14:48:31.547465Z",
"structure_string": "Zn2 Sn4 O8\n1.0\n3.318315 5.676420 0.000000\n-3.318315 5.676420 0.000000\n0.000000 3.635754 5.442302\nZn Sn O\n2 4 8\ndirect\n0.892790 0.892790 0.339021 Zn\n0.107210 0.107210 0.660979 Zn\n0.500000 0.500000 0.500000 Sn\n0.000000 0.500000 0.000000 Sn\n0.500000 0.000000 0.000000 Sn\n0.500000 0.500000 0.000000 Sn\n0.732939 0.214389 0.791782 O\n0.214389 0.732939 0.791782 O\n0.238808 0.238808 0.787090 O\n0.748271 0.748271 0.776151 O\n0.761192 0.761192 0.212910 O\n0.785611 0.267061 0.208218 O\n0.251729 0.251729 0.223849 O\n0.267061 0.785611 0.208218 O\n",
"nsites": 14,
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"elements": [
"Zn",
"Sn",
"O"
],
"chemical_system": "O-Sn-Zn",
"density": 5.942034219700022,
"density_atomic": 0.06828467875256453,
"volume": 205.02402963233112,
"volume_molar": 8.819168325916493,
"formula_full": "Zn2 Sn4 O8",
"formula_reduced": "Zn(SnO2)2",
"formula_anonymous": "AB2C4",
"energy": -80.62726296999999,
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"total_magnetization": 1e-06,
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"updated_at": "2021-11-28T01:39:54.884000Z",
"spacegroup": 12
},
{
"id": "mp-14795",
"created_at": "2022-09-04T14:48:31.566266Z",
"structure_string": "K12 Co2 Se8\n1.0\n5.108512 -8.848202 0.000000\n5.108512 8.848202 0.000000\n0.000000 0.000000 8.016140\nK Co Se\n12 2 8\ndirect\n0.146684 0.853316 0.543417 K\n0.293368 0.146684 0.043417 K\n0.853316 0.706632 0.043417 K\n0.146684 0.293368 0.543417 K\n0.706632 0.853316 0.543417 K\n0.853316 0.146684 0.043417 K\n0.528158 0.471842 0.366372 K\n0.056317 0.528158 0.866372 K\n0.471842 0.943683 0.866372 K\n0.528158 0.056317 0.366372 K\n0.943683 0.471842 0.366372 K\n0.471842 0.528158 0.866372 K\n0.333333 0.666667 0.252642 Co\n0.666667 0.333333 0.752642 Co\n0.333333 0.666667 0.563302 Se\n0.666667 0.333333 0.063302 Se\n0.198929 0.801071 0.154797 Se\n0.397857 0.198929 0.654797 Se\n0.801071 0.602143 0.654797 Se\n0.198929 0.397857 0.154797 Se\n0.602143 0.801071 0.154797 Se\n0.801071 0.198929 0.654797 Se\n",
"nsites": 22,
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"elements": [
"K",
"Co",
"Se"
],
"chemical_system": "Co-K-Se",
"density": 2.7926109364492544,
"density_atomic": 0.03035833472022214,
"volume": 724.6774305227444,
"volume_molar": 19.836861328195848,
"formula_full": "K12 Co2 Se8",
"formula_reduced": "K6CoSe4",
"formula_anonymous": "AB4C6",
"energy": -79.72123782999999,
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"updated_at": "2021-11-28T01:40:00.629000Z",
"spacegroup": 186
},
{
"id": "mp-1177915",
"created_at": "2022-09-04T14:48:31.293917Z",
"structure_string": "Li4 Mn6 P10 O36\n1.0\n0.000000 4.868154 0.000000\n-12.517676 2.434078 -0.137065\n-0.642297 0.000000 12.564312\nLi Mn P O\n4 6 10 36\ndirect\n0.511290 0.687825 0.864736 Li\n0.800885 0.687825 0.364736 Li\n0.199115 0.312175 0.635264 Li\n0.488710 0.312175 0.135264 Li\n0.170254 0.603643 0.620270 Mn\n0.226103 0.603643 0.120270 Mn\n0.773897 0.396357 0.879730 Mn\n0.829746 0.396357 0.379730 Mn\n0.500000 0.000000 0.500000 Mn\n0.500000 0.000000 0.000000 Mn\n0.066543 0.863733 0.587680 P\n0.069725 0.863733 0.087680 P\n0.157260 0.549659 0.872188 P\n0.293080 0.549659 0.372188 P\n0.706920 0.450341 0.627812 P\n0.842740 0.450341 0.127812 P\n0.930275 0.136267 0.912320 P\n0.933457 0.136267 0.412320 P\n0.735280 0.000000 0.750000 P\n0.264720 0.000000 0.250000 P\n0.613666 0.938055 0.836177 O\n0.223077 0.911825 0.997291 O\n0.448280 0.938055 0.336177 O\n0.996523 0.924550 0.695406 O\n0.865099 0.911825 0.497291 O\n0.078927 0.924550 0.195406 O\n0.367970 0.869613 0.560018 O\n0.762417 0.869613 0.060018 O\n0.022672 0.750576 0.619025 O\n0.226751 0.750576 0.119025 O\n0.230266 0.618495 0.964105 O\n0.234648 0.616737 0.773850 O\n0.151239 0.618495 0.464105 O\n0.148615 0.616737 0.273850 O\n0.755093 0.565255 0.623833 O\n0.835695 0.546900 0.874362 O\n0.679652 0.565255 0.123833 O\n0.617405 0.546900 0.374362 O\n0.382595 0.453100 0.625638 O\n0.320348 0.434745 0.876167 O\n0.164305 0.453100 0.125638 O\n0.244907 0.434745 0.376167 O\n0.851385 0.383263 0.726150 O\n0.848761 0.381505 0.535895 O\n0.765352 0.383263 0.226150 O\n0.769734 0.381505 0.035895 O\n0.773249 0.249424 0.880975 O\n0.977328 0.249424 0.380975 O\n0.237583 0.130387 0.939982 O\n0.632030 0.130387 0.439982 O\n0.921073 0.075450 0.804594 O\n0.134901 0.088175 0.502709 O\n0.003477 0.075450 0.304594 O\n0.551720 0.061945 0.663823 O\n0.776923 0.088175 0.002709 O\n0.386334 0.061945 0.163823 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Li",
"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 2.6945627482362418,
"density_atomic": 0.07310015003437657,
"volume": 766.0722990809877,
"volume_molar": 8.238205745361654,
"formula_full": "Li4 Mn6 P10 O36",
"formula_reduced": "Li2Mn3P5O18",
"formula_anonymous": "A2B3C5D18",
"energy": -434.10924977,
"energy_per_atom": -7.751950888750001,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -399.36924977,
"band_gap": 0.7114000000000001,
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"is_magnetic": true,
"total_magnetization": 23.9985533,
"is_theoretical": true,
"updated_at": "2021-11-28T01:40:00.288000Z",
"spacegroup": 15
},
{
"id": "mp-759734",
"created_at": "2022-09-04T14:48:31.315064Z",
"structure_string": "Li12 Bi8 P12 O48\n1.0\n4.056151 8.830064 0.000000\n-4.056151 8.830064 0.000000\n0.000000 8.404859 15.221541\nLi Bi P O\n12 8 12 48\ndirect\n0.503475 0.767923 0.854483 Li\n0.132563 0.225091 0.449142 Li\n0.534597 0.465403 0.750000 Li\n0.774909 0.867437 0.050858 Li\n0.232077 0.496525 0.645517 Li\n0.000000 0.500000 0.000000 Li\n0.767923 0.503475 0.354483 Li\n0.225091 0.132563 0.949142 Li\n0.465403 0.534597 0.250000 Li\n0.867437 0.774909 0.550858 Li\n0.496525 0.232077 0.145517 Li\n0.500000 0.000000 0.500000 Li\n0.201971 0.718832 0.029951 Bi\n0.932585 0.749069 0.335311 Bi\n0.250931 0.067415 0.164689 Bi\n0.281168 0.798029 0.470049 Bi\n0.718832 0.201971 0.529951 Bi\n0.749069 0.932585 0.835311 Bi\n0.067415 0.250931 0.664689 Bi\n0.798029 0.281168 0.970049 Bi\n0.059131 0.936788 0.863100 P\n0.068360 0.507611 0.188835 P\n0.670654 0.613473 0.539014 P\n0.386527 0.329347 0.960986 P\n0.492389 0.931640 0.311165 P\n0.063212 0.940869 0.636900 P\n0.936788 0.059131 0.363100 P\n0.507611 0.068360 0.688835 P\n0.613473 0.670654 0.039014 P\n0.329346 0.386527 0.460986 P\n0.931640 0.492389 0.811165 P\n0.940869 0.063212 0.136900 P\n0.532145 0.969354 0.784677 O\n0.691290 0.955391 0.623038 O\n0.824546 0.035949 0.335168 O\n0.060071 0.047927 0.038095 O\n0.480813 0.749978 0.980937 O\n0.030140 0.857639 0.190174 O\n0.259287 0.837844 0.868589 O\n0.263380 0.468613 0.163847 O\n0.780697 0.706161 0.502132 O\n0.646574 0.923411 0.323079 O\n0.678813 0.508949 0.635580 O\n0.969354 0.532145 0.284677 O\n0.215565 0.531262 0.973448 O\n0.955391 0.691290 0.123038 O\n0.468738 0.784435 0.526552 O\n0.035949 0.824546 0.835168 O\n0.491051 0.321187 0.864420 O\n0.047927 0.060071 0.538095 O\n0.076589 0.353426 0.176921 O\n0.749978 0.480813 0.480937 O\n0.857639 0.030140 0.690174 O\n0.293839 0.219303 0.997868 O\n0.162156 0.740713 0.631411 O\n0.531387 0.736620 0.336153 O\n0.468613 0.263380 0.663847 O\n0.837844 0.259287 0.368589 O\n0.706161 0.780697 0.002132 O\n0.142361 0.969860 0.309826 O\n0.250022 0.519187 0.519063 O\n0.923411 0.646574 0.823079 O\n0.952073 0.939929 0.461905 O\n0.508949 0.678813 0.135580 O\n0.964051 0.175454 0.164832 O\n0.531262 0.215565 0.473448 O\n0.044609 0.308710 0.876962 O\n0.784435 0.468738 0.026552 O\n0.030646 0.467855 0.715323 O\n0.321187 0.491051 0.364420 O\n0.353426 0.076589 0.676921 O\n0.219303 0.293839 0.497868 O\n0.736620 0.531387 0.836153 O\n0.740713 0.162156 0.131411 O\n0.969860 0.142361 0.809826 O\n0.519187 0.250022 0.019063 O\n0.939929 0.952073 0.961905 O\n0.175454 0.964051 0.664832 O\n0.308710 0.044609 0.376962 O\n0.467855 0.030646 0.215323 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Li",
"Bi",
"P",
"O"
],
"chemical_system": "Bi-Li-O-P",
"density": 4.408590999805702,
"density_atomic": 0.07337082524868366,
"volume": 1090.351644933083,
"volume_molar": 8.207813854605709,
"formula_full": "Li12 Bi8 P12 O48",
"formula_reduced": "Li3Bi2(PO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -553.79129097,
"energy_per_atom": -6.9223911371249995,
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"energy_uncorrected": -520.81529097,
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"updated_at": "2021-11-28T01:39:57.415000Z",
"spacegroup": 15
},
{
"id": "mp-1190950",
"created_at": "2022-09-04T14:48:31.360562Z",
"structure_string": "Sc2 Mn12 P7\n1.0\n4.663217 -8.076929 0.000000\n4.663217 8.076929 0.000000\n0.000000 0.000000 3.429157\nSc Mn P\n2 12 7\ndirect\n0.000000 0.000000 0.000000 Sc\n0.666667 0.333333 0.500000 Sc\n0.387481 0.288919 0.000000 Mn\n0.901438 0.612519 0.000000 Mn\n0.711081 0.098562 0.000000 Mn\n0.609653 0.784102 0.000000 Mn\n0.174450 0.390347 0.000000 Mn\n0.215898 0.825550 0.000000 Mn\n0.767918 0.716765 0.500000 Mn\n0.948847 0.232082 0.500000 Mn\n0.283235 0.051153 0.500000 Mn\n0.434804 0.535393 0.500000 Mn\n0.100589 0.565196 0.500000 Mn\n0.464607 0.899411 0.500000 Mn\n0.623603 0.539607 0.000000 P\n0.916004 0.376397 0.000000 P\n0.460393 0.083996 0.000000 P\n0.752065 0.957892 0.500000 P\n0.205827 0.247935 0.500000 P\n0.042108 0.794173 0.500000 P\n0.333333 0.666667 0.000000 P\n",
"nsites": 21,
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"elements": [
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"Mn",
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],
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"density": 6.209692413009185,
"density_atomic": 0.08129616125738447,
"volume": 258.31477987642967,
"volume_molar": 7.407656975258451,
"formula_full": "Sc2 Mn12 P7",
"formula_reduced": "Sc2Mn12P7",
"formula_anonymous": "A2B7C12",
"energy": -175.62722575,
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"updated_at": "2021-11-28T01:40:01.478000Z",
"spacegroup": 174
},
{
"id": "mp-1255447",
"created_at": "2022-09-04T14:48:31.375550Z",
"structure_string": "Zn2 Fe2 Si4 O12\n1.0\n5.251647 0.149203 1.243435\n1.513532 6.635511 0.455802\n0.202607 -0.202579 6.816849\nZn Fe Si O\n2 2 4 12\ndirect\n0.749866 0.235192 0.764859 Zn\n0.249925 0.764816 0.235232 Zn\n0.249978 0.104043 0.895731 Fe\n0.749943 0.895850 0.104136 Fe\n0.220931 0.221283 0.387328 Si\n0.279130 0.612612 0.778818 Si\n0.720985 0.387333 0.221230 Si\n0.779166 0.778749 0.612574 Si\n0.458883 0.334356 0.378038 O\n0.041410 0.622123 0.665515 O\n0.541333 0.665511 0.622118 O\n0.958844 0.378087 0.334322 O\n0.123071 0.147553 0.619207 O\n0.376651 0.380740 0.852759 O\n0.876742 0.852608 0.380705 O\n0.623202 0.619217 0.147422 O\n0.839087 0.208735 0.041708 O\n0.660826 0.958300 0.791185 O\n0.339112 0.041641 0.208821 O\n0.160913 0.791254 0.958294 O\n",
"nsites": 20,
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"elements": [
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"Fe",
"Si",
"O"
],
"chemical_system": "Fe-O-Si-Zn",
"density": 3.873031673253552,
"density_atomic": 0.08530401026522236,
"volume": 234.45556589681001,
"volume_molar": 7.059622098980228,
"formula_full": "Zn2 Fe2 Si4 O12",
"formula_reduced": "ZnFe(SiO3)2",
"formula_anonymous": "ABC2D6",
"energy": -152.83744013,
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"updated_at": "2021-11-28T01:39:54.237000Z",
"spacegroup": 15
},
{
"id": "mp-1222039",
"created_at": "2022-09-04T14:48:31.385944Z",
"structure_string": "Mn12 Zn4 C1 N3\n1.0\n3.861173 0.000000 0.000000\n0.000000 3.861173 0.000000\n0.000000 0.000000 15.193347\nMn Zn C N\n12 4 1 3\ndirect\n0.000000 0.000000 0.126660 Mn\n0.000000 0.000000 0.375542 Mn\n0.000000 0.000000 0.624458 Mn\n0.000000 0.000000 0.873340 Mn\n0.000000 0.500000 0.000000 Mn\n0.000000 0.500000 0.251463 Mn\n0.000000 0.500000 0.500000 Mn\n0.000000 0.500000 0.748537 Mn\n0.500000 0.000000 0.000000 Mn\n0.500000 0.000000 0.251463 Mn\n0.500000 0.000000 0.500000 Mn\n0.500000 0.000000 0.748537 Mn\n0.500000 0.500000 0.124594 Zn\n0.500000 0.500000 0.375289 Zn\n0.500000 0.500000 0.624711 Zn\n0.500000 0.500000 0.875406 Zn\n0.000000 0.000000 0.000000 C\n0.000000 0.000000 0.251868 N\n0.000000 0.000000 0.500000 N\n0.000000 0.000000 0.748132 N\n",
"nsites": 20,
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"elements": [
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"Zn",
"C",
"N"
],
"chemical_system": "C-Mn-N-Zn",
"density": 7.147062617164688,
"density_atomic": 0.08829538764755322,
"volume": 226.51239813152603,
"volume_molar": 6.820447727166054,
"formula_full": "Mn12 Zn4 C1 N3",
"formula_reduced": "Mn12Zn4CN3",
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"energy": -153.28154024,
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"updated_at": "2021-11-28T01:39:59.687000Z",
"spacegroup": 123
},
{
"id": "mp-1209970",
"created_at": "2022-09-04T14:48:31.405205Z",
"structure_string": "Nd8 Ir2\n1.0\n-5.628043 -5.628043 0.000000\n-5.628043 0.000000 -5.628043\n0.000000 -5.628043 -5.628043\nNd Ir\n8 2\ndirect\n0.611827 0.611827 0.611827 Nd\n0.164519 0.611827 0.611827 Nd\n0.611827 0.164519 0.611827 Nd\n0.585481 0.138173 0.138173 Nd\n0.138173 0.138173 0.138173 Nd\n0.611827 0.611827 0.164519 Nd\n0.138173 0.585481 0.138173 Nd\n0.138173 0.138173 0.585481 Nd\n0.000000 0.000000 0.000000 Ir\n0.750000 0.750000 0.750000 Ir\n",
"nsites": 10,
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"Ir"
],
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"volume": 356.53503835750917,
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"formula_full": "Nd8 Ir2",
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"spacegroup": 227
},
{
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{
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{
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{
"id": "mp-1020010",
"created_at": "2022-09-04T14:48:31.534367Z",
"structure_string": "Li4 Ca6 N12\n1.0\n4.036527 -7.111053 0.000000\n4.036527 7.111053 0.000000\n0.000000 0.000000 4.859586\nLi Ca N\n4 6 12\ndirect\n0.339328 0.660672 0.500000 Li\n0.339328 0.660672 0.000000 Li\n0.660672 0.339328 0.500000 Li\n0.660672 0.339328 0.000000 Li\n0.318378 0.318378 0.750000 Ca\n0.681622 0.681622 0.250000 Ca\n0.003341 0.678646 0.750000 Ca\n0.321354 0.996659 0.250000 Ca\n0.996659 0.321354 0.250000 Ca\n0.678646 0.003341 0.750000 Ca\n0.461100 0.113706 0.750000 N\n0.886294 0.538900 0.250000 N\n0.538900 0.886294 0.250000 N\n0.113706 0.461100 0.750000 N\n0.931557 0.334828 0.750000 N\n0.665172 0.068443 0.250000 N\n0.068443 0.665172 0.250000 N\n0.334828 0.931557 0.750000 N\n0.657991 0.565350 0.750000 N\n0.434650 0.342009 0.250000 N\n0.342009 0.434650 0.250000 N\n0.565350 0.657991 0.750000 N\n",
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]
}