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{
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"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formation_energy&page=10265",
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"results": [
{
"id": "mp-780672",
"created_at": "2022-09-04T14:46:07.050373Z",
"structure_string": "Li8 Fe4 O4 F12\n1.0\n-0.000046 4.173895 4.173858\n4.312615 -4.278492 8.452262\n4.231929 0.007650 -4.181555\nLi Fe O F\n8 4 4 12\ndirect\n0.745095 0.245138 0.235382 Li\n0.245094 0.745138 0.735380 Li\n0.680697 0.946952 0.808357 Li\n0.180689 0.446953 0.308347 Li\n0.766035 0.744735 0.246406 Li\n0.266034 0.244735 0.746409 Li\n0.235785 0.744705 0.246449 Li\n0.735788 0.244705 0.746452 Li\n0.827206 0.563178 0.717635 Fe\n0.985799 0.006352 0.477964 Fe\n0.327215 0.063175 0.217644 Fe\n0.485793 0.506350 0.977951 Fe\n0.121286 0.119529 0.388624 O\n0.621280 0.619528 0.888621 O\n0.647780 0.119512 0.388579 O\n0.147777 0.619509 0.888578 O\n0.121604 0.638172 0.381518 F\n0.621604 0.138172 0.881518 F\n0.883399 0.874873 0.141532 F\n0.383393 0.374870 0.641518 F\n0.880371 0.367982 0.628597 F\n0.380374 0.867978 0.128597 F\n0.123709 0.120838 0.868563 F\n0.623706 0.620841 0.368559 F\n0.342821 0.879034 0.610193 F\n0.842811 0.379030 0.110182 F\n0.888429 0.879009 0.610227 F\n0.388426 0.379008 0.110220 F\n",
"nsites": 28,
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"elements": [
"Li",
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-Li-O",
"density": 3.157013934367053,
"density_atomic": 0.0932471799310968,
"volume": 300.277177504886,
"volume_molar": 6.458255106964033,
"formula_full": "Li8 Fe4 O4 F12",
"formula_reduced": "Li2FeOF3",
"formula_anonymous": "ABC2D3",
"energy": -166.59426958,
"energy_per_atom": -5.949795342142857,
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"band_gap": 1.9802,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:37:28.124000Z",
"spacegroup": 8
},
{
"id": "mp-1211549",
"created_at": "2022-09-04T14:46:07.053176Z",
"structure_string": "La12 Sb4 O28\n1.0\n7.718018 0.000000 0.000000\n0.000000 7.809517 0.000000\n0.000000 0.000000 11.211086\nLa Sb O\n12 4 28\ndirect\n0.765994 0.497690 0.250000 La\n0.234006 0.502310 0.750000 La\n0.265994 0.002310 0.750000 La\n0.734006 0.997690 0.250000 La\n0.455159 0.252650 0.021762 La\n0.544841 0.747350 0.978238 La\n0.955159 0.247350 0.978238 La\n0.544841 0.747350 0.521762 La\n0.044841 0.752650 0.021762 La\n0.455159 0.252650 0.478238 La\n0.044841 0.752650 0.478238 La\n0.955159 0.247350 0.521762 La\n0.251850 0.002375 0.250000 Sb\n0.748150 0.997625 0.750000 Sb\n0.751850 0.497625 0.750000 Sb\n0.248150 0.502375 0.250000 Sb\n0.329238 0.253046 0.250000 O\n0.670762 0.746954 0.750000 O\n0.829238 0.246954 0.750000 O\n0.170762 0.753046 0.250000 O\n0.073896 0.037282 0.121913 O\n0.926104 0.962718 0.878087 O\n0.573896 0.462718 0.878087 O\n0.926104 0.962718 0.621913 O\n0.426104 0.537282 0.121913 O\n0.073896 0.037282 0.378087 O\n0.426104 0.537282 0.378087 O\n0.573896 0.462718 0.621913 O\n0.226496 0.250244 0.619114 O\n0.773504 0.749756 0.380886 O\n0.726496 0.249756 0.380886 O\n0.773504 0.749756 0.119114 O\n0.273504 0.750244 0.619114 O\n0.226496 0.250244 0.880886 O\n0.273504 0.750244 0.880886 O\n0.726496 0.249756 0.119114 O\n0.059691 0.468030 0.126675 O\n0.940309 0.531970 0.873325 O\n0.559691 0.031970 0.873325 O\n0.940309 0.531970 0.626675 O\n0.440309 0.968030 0.126675 O\n0.059691 0.468030 0.373325 O\n0.440309 0.968030 0.373325 O\n0.559691 0.031970 0.626675 O\n",
"nsites": 44,
"nelements": 3,
"elements": [
"La",
"Sb",
"O"
],
"chemical_system": "La-O-Sb",
"density": 6.393816823824024,
"density_atomic": 0.0651140982825904,
"volume": 675.7369165897564,
"volume_molar": 9.24859733734521,
"formula_full": "La12 Sb4 O28",
"formula_reduced": "La3SbO7",
"formula_anonymous": "AB3C7",
"energy": -362.62771022,
"energy_per_atom": -8.241538868636363,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -343.39171022,
"band_gap": 2.832700000000001,
"is_gap_direct": true,
"is_magnetic": false,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:26.362000Z",
"spacegroup": 62
},
{
"id": "mp-1186141",
"created_at": "2022-09-04T14:46:07.062950Z",
"structure_string": "Na1 Mg1 Hg2\n1.0\n0.000000 3.595497 3.595497\n3.595497 0.000000 3.595497\n3.595497 3.595497 0.000000\nNa Mg Hg\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Na\n0.500000 0.500000 0.500000 Mg\n0.250000 0.250000 0.250000 Hg\n0.750000 0.750000 0.750000 Hg\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Na",
"Mg",
"Hg"
],
"chemical_system": "Hg-Mg-Na",
"density": 8.010881817425627,
"density_atomic": 0.04302820246533302,
"volume": 92.96228452077965,
"volume_molar": 13.995799068882604,
"formula_full": "Na1 Mg1 Hg2",
"formula_reduced": "NaMgHg2",
"formula_anonymous": "ABC2",
"energy": -4.4069312,
"energy_per_atom": -1.1017328,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -4.4069312,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.0076518,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:23.761000Z",
"spacegroup": 225
},
{
"id": "mp-1196446",
"created_at": "2022-09-04T14:46:07.070119Z",
"structure_string": "Li12 As4 H64 S16 O32\n1.0\n10.074497 0.000000 0.000000\n0.000000 10.257911 0.000000\n0.000000 4.261438 13.830075\nLi As H S O\n12 4 64 16 32\ndirect\n0.500000 0.500000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.722035 0.720937 0.006909 Li\n0.722035 0.279063 0.493091 Li\n0.277965 0.279063 0.993091 Li\n0.277965 0.720937 0.506909 Li\n0.599488 0.500000 0.250000 Li\n0.400512 0.500000 0.750000 Li\n0.880719 0.923684 0.915578 Li\n0.880719 0.076316 0.584422 Li\n0.119281 0.076316 0.084422 Li\n0.119281 0.923684 0.415578 Li\n0.408097 0.000000 0.750000 As\n0.591903 0.000000 0.250000 As\n0.916309 0.500000 0.750000 As\n0.083691 0.500000 0.250000 As\n0.461642 0.343583 0.193354 H\n0.461642 0.656417 0.306646 H\n0.538358 0.656417 0.806646 H\n0.538358 0.343583 0.693354 H\n0.386620 0.485619 0.163376 H\n0.386620 0.514381 0.336624 H\n0.613380 0.514381 0.836624 H\n0.613380 0.485619 0.663376 H\n0.485576 0.730801 0.058793 H\n0.485576 0.269199 0.441207 H\n0.514424 0.269199 0.941207 H\n0.514424 0.730801 0.558793 H\n0.447393 0.765664 0.950765 H\n0.447393 0.234336 0.549235 H\n0.552607 0.234336 0.049235 H\n0.552607 0.765664 0.450765 H\n0.773606 0.467195 0.074657 H\n0.773606 0.532805 0.425343 H\n0.226394 0.532805 0.925343 H\n0.226394 0.467195 0.574657 H\n0.757323 0.478647 0.965309 H\n0.757323 0.521353 0.534691 H\n0.242677 0.521353 0.034691 H\n0.242677 0.478647 0.465309 H\n0.652519 0.738353 0.182088 H\n0.652519 0.261647 0.317912 H\n0.347481 0.261647 0.817912 H\n0.347481 0.738353 0.682088 H\n0.790056 0.660441 0.206084 H\n0.790056 0.339559 0.293916 H\n0.209944 0.339559 0.793916 H\n0.209944 0.660441 0.706084 H\n0.652925 0.992976 0.937547 H\n0.652925 0.007024 0.562453 H\n0.347075 0.007024 0.062453 H\n0.347075 0.992976 0.437547 H\n0.719463 0.992624 0.036044 H\n0.719463 0.007376 0.463956 H\n0.280537 0.007376 0.963956 H\n0.280537 0.992624 0.536044 H\n0.975636 0.688806 0.955443 H\n0.975636 0.311194 0.544557 H\n0.024364 0.311194 0.044557 H\n0.024364 0.688806 0.455443 H\n0.014170 0.726203 0.048585 H\n0.014170 0.273797 0.451415 H\n0.985830 0.273797 0.951415 H\n0.985830 0.726203 0.548585 H\n0.704540 0.841134 0.797259 H\n0.704540 0.158866 0.702741 H\n0.295460 0.158866 0.202741 H\n0.295460 0.841134 0.297259 H\n0.838784 0.758244 0.818827 H\n0.838784 0.241756 0.681173 H\n0.161216 0.241756 0.181173 H\n0.161216 0.758244 0.318827 H\n0.100618 0.012422 0.848097 H\n0.100618 0.987578 0.651903 H\n0.899382 0.987578 0.151903 H\n0.899382 0.012422 0.348097 H\n0.012418 0.144914 0.812736 H\n0.012418 0.855086 0.687264 H\n0.987582 0.855086 0.187264 H\n0.987582 0.144914 0.312736 H\n0.537925 0.134984 0.804163 S\n0.537925 0.865016 0.695837 S\n0.462075 0.865016 0.195837 S\n0.462075 0.134984 0.304163 S\n0.283146 0.877043 0.865875 S\n0.283146 0.122957 0.634125 S\n0.716854 0.122957 0.134125 S\n0.716854 0.877043 0.365875 S\n0.040142 0.640361 0.803623 S\n0.040142 0.359639 0.696377 S\n0.959858 0.359639 0.196377 S\n0.959858 0.640361 0.303623 S\n0.792629 0.368850 0.863543 S\n0.792629 0.631150 0.636457 S\n0.207371 0.631150 0.136457 S\n0.207371 0.368850 0.363543 S\n0.474215 0.442409 0.160058 O\n0.474215 0.557591 0.339942 O\n0.525785 0.557591 0.839942 O\n0.525785 0.442409 0.660058 O\n0.510723 0.709411 0.999825 O\n0.510723 0.290589 0.500175 O\n0.489277 0.290589 0.000175 O\n0.489277 0.709411 0.499825 O\n0.721790 0.515145 0.017316 O\n0.721790 0.484855 0.482684 O\n0.278210 0.484855 0.982684 O\n0.278210 0.515145 0.517316 O\n0.703926 0.661716 0.171340 O\n0.703926 0.338284 0.328660 O\n0.296074 0.338284 0.828660 O\n0.296074 0.661716 0.671340 O\n0.719126 0.943848 0.985816 O\n0.719126 0.056152 0.514184 O\n0.280874 0.056152 0.014184 O\n0.280874 0.943848 0.485816 O\n0.944767 0.741548 0.998315 O\n0.944767 0.258452 0.501685 O\n0.055233 0.258452 0.001685 O\n0.055233 0.741548 0.498315 O\n0.776544 0.811752 0.846015 O\n0.776544 0.188248 0.653985 O\n0.223456 0.188248 0.153985 O\n0.223456 0.811752 0.346015 O\n0.016316 0.054174 0.860698 O\n0.016316 0.945826 0.639302 O\n0.983684 0.945826 0.139302 O\n0.983684 0.054174 0.360698 O\n",
"nsites": 128,
"nelements": 5,
"elements": [
"Li",
"As",
"H",
"S",
"O"
],
"chemical_system": "As-H-Li-O-S",
"density": 1.7108019546839994,
"density_atomic": 0.0895577421056336,
"volume": 1429.2455011764773,
"volume_molar": 6.724310616157416,
"formula_full": "Li12 As4 H64 S16 O32",
"formula_reduced": "Li3AsH16(SO2)4",
"formula_anonymous": "AB3C4D8E16",
"energy": -640.69643782,
"energy_per_atom": -5.00544092046875,
"energy_above_hull": null,
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"energy_uncorrected": -610.66443782,
"band_gap": 2.3283,
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"is_magnetic": false,
"total_magnetization": 0.0009476,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:26.614000Z",
"spacegroup": 13
},
{
"id": "mp-1235297",
"created_at": "2022-09-04T14:46:07.236844Z",
"structure_string": "Sr2 Li1 Cu1 Br1 O2\n1.0\n4.061746 0.045704 9.429700\n1.981358 3.545996 9.429700\n0.076899 0.045704 10.266992\nSr Li Cu Br O\n2 1 1 1 2\ndirect\n0.246948 0.246948 0.246948 Sr\n0.735755 0.735755 0.735755 Sr\n0.136057 0.136057 0.136057 Li\n0.500040 0.500040 0.500040 Cu\n0.997268 0.997268 0.997268 Br\n0.433632 0.433632 0.433632 O\n0.562800 0.562800 0.562800 O\n",
"nsites": 7,
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"elements": [
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"Li",
"Cu",
"Br",
"O"
],
"chemical_system": "Br-Cu-Li-O-Sr",
"density": 4.138087917570043,
"density_atomic": 0.04877698544089939,
"volume": 143.51030381903257,
"volume_molar": 12.34627500155114,
"formula_full": "Sr2 Li1 Cu1 Br1 O2",
"formula_reduced": "Sr2LiCuBrO2",
"formula_anonymous": "ABCD2E2",
"energy": -33.766496450000005,
"energy_per_atom": -4.8237852071428575,
"energy_above_hull": null,
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"energy_uncorrected": -32.39249645,
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"updated_at": "2021-11-28T01:37:25.346000Z",
"spacegroup": 160
},
{
"id": "mp-1202314",
"created_at": "2022-09-04T14:46:07.074340Z",
"structure_string": "K4 Au4 Br16 O8\n1.0\n13.100866 0.000000 0.000000\n0.000000 8.771079 0.000000\n0.000000 5.202433 9.041162\nK Au Br O\n4 4 16 8\ndirect\n0.023860 0.264506 0.481099 K\n0.476140 0.264506 0.981099 K\n0.976140 0.735494 0.518901 K\n0.523860 0.735494 0.018901 K\n0.497770 0.244684 0.513844 Au\n0.002230 0.244684 0.013844 Au\n0.502230 0.755316 0.486156 Au\n0.997770 0.755316 0.986156 Au\n0.639191 0.406239 0.343760 Br\n0.860809 0.406239 0.843760 Br\n0.360809 0.593761 0.656240 Br\n0.139191 0.593761 0.156240 Br\n0.359279 0.081112 0.689010 Br\n0.140721 0.081112 0.189010 Br\n0.640721 0.918888 0.310990 Br\n0.859279 0.918888 0.810990 Br\n0.636454 0.197064 0.705922 Br\n0.863546 0.197064 0.205922 Br\n0.363546 0.802936 0.294078 Br\n0.136454 0.802936 0.794078 Br\n0.363638 0.295291 0.316083 Br\n0.136362 0.295291 0.816083 Br\n0.636362 0.704709 0.683917 Br\n0.863638 0.704709 0.183917 Br\n0.414368 0.420850 0.138157 O\n0.085632 0.420850 0.638157 O\n0.585632 0.579150 0.861843 O\n0.914368 0.579150 0.361843 O\n0.090044 0.922949 0.614264 O\n0.409956 0.922949 0.114264 O\n0.909956 0.077051 0.385736 O\n0.590044 0.077051 0.885736 O\n",
"nsites": 32,
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"elements": [
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"Br",
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],
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"density": 3.7572706234246085,
"density_atomic": 0.030801559106507448,
"volume": 1038.908449060923,
"volume_molar": 19.551415365619274,
"formula_full": "K4 Au4 Br16 O8",
"formula_reduced": "KAu(Br2O)2",
"formula_anonymous": "ABC2D4",
"energy": -100.30528621,
"energy_per_atom": -3.1345401940625,
"energy_above_hull": null,
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"energy_uncorrected": -94.80928621,
"band_gap": 0.3821,
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"updated_at": "2021-11-28T01:37:24.467000Z",
"spacegroup": 14
},
{
"id": "mp-1111586",
"created_at": "2022-09-04T14:46:07.083188Z",
"structure_string": "Na2 Al1 Ag1 Br6\n1.0\n0.000000 5.335695 5.335695\n5.335695 0.000000 5.335695\n5.335695 5.335695 0.000000\nNa Al Ag Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Na\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.500000 Ag\n0.763735 0.236265 0.236265 Br\n0.236265 0.236265 0.763735 Br\n0.236265 0.763735 0.763735 Br\n0.236265 0.763735 0.236265 Br\n0.763735 0.236265 0.763735 Br\n0.763735 0.763735 0.236265 Br\n",
"nsites": 10,
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"elements": [
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"Al",
"Ag",
"Br"
],
"chemical_system": "Ag-Al-Br-Na",
"density": 3.608749013058208,
"density_atomic": 0.03291523917175714,
"volume": 303.81064369055173,
"volume_molar": 18.295904606907087,
"formula_full": "Na2 Al1 Ag1 Br6",
"formula_reduced": "Na2AlAgBr6",
"formula_anonymous": "ABC2D6",
"energy": -32.14740674,
"energy_per_atom": -3.214740674,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -28.94340674,
"band_gap": 1.4745,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:18.679000Z",
"spacegroup": 225
},
{
"id": "mp-1246585",
"created_at": "2022-09-04T14:46:07.086020Z",
"structure_string": "Sm1 Mg2 Ti3 S8\n1.0\n6.540944 0.112986 3.960517\n2.286657 6.131872 3.958999\n0.167213 0.117644 7.630833\nSm Mg Ti S\n1 2 3 8\ndirect\n0.500001 0.500016 0.499979 Sm\n0.873051 0.872477 0.871891 Mg\n0.126952 0.127526 0.128111 Mg\n0.500001 0.499994 0.000000 Ti\n0.999998 0.499993 0.500013 Ti\n0.500000 0.999992 0.500009 Ti\n0.741030 0.741278 0.741590 S\n0.242769 0.242649 0.727703 S\n0.243160 0.727750 0.242255 S\n0.727141 0.243332 0.242556 S\n0.756829 0.272253 0.757730 S\n0.272861 0.756661 0.757443 S\n0.258968 0.258712 0.258428 S\n0.757243 0.757361 0.272295 S\n",
"nsites": 14,
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"elements": [
"Sm",
"Mg",
"Ti",
"S"
],
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