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{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=energy_above_hull&page=10249",
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"results": [
{
"id": "mp-28297",
"created_at": "2022-09-04T14:45:28.349277Z",
"structure_string": "Nd12 S8 Br20\n1.0\n6.927289 0.000000 0.000000\n0.000000 7.256481 0.000000\n0.000000 0.000000 22.787283\nNd S Br\n12 8 20\ndirect\n0.054980 0.380202 0.396254 Nd\n0.554980 0.119798 0.603746 Nd\n0.445020 0.880202 0.103746 Nd\n0.945020 0.619798 0.896254 Nd\n0.945020 0.619798 0.603746 Nd\n0.445020 0.880202 0.396254 Nd\n0.554980 0.119798 0.896254 Nd\n0.054980 0.380202 0.103746 Nd\n0.943220 0.047153 0.750000 Nd\n0.443220 0.452847 0.250000 Nd\n0.556780 0.547153 0.750000 Nd\n0.056780 0.952847 0.250000 Nd\n0.698233 0.833831 0.825506 S\n0.198233 0.666169 0.325506 S\n0.698233 0.833831 0.674494 S\n0.301767 0.166169 0.174494 S\n0.801767 0.333831 0.825506 S\n0.801767 0.333831 0.674494 S\n0.301767 0.166169 0.325506 S\n0.198233 0.666169 0.174494 S\n0.635380 0.829559 0.250000 Br\n0.135380 0.670441 0.750000 Br\n0.864620 0.329559 0.250000 Br\n0.364620 0.170441 0.750000 Br\n0.348619 0.478855 0.619895 Br\n0.348619 0.478855 0.880105 Br\n0.848619 0.021145 0.380105 Br\n0.151381 0.978855 0.880105 Br\n0.651381 0.521145 0.119895 Br\n0.651381 0.521145 0.380105 Br\n0.151381 0.978855 0.619895 Br\n0.848619 0.021145 0.119895 Br\n0.166566 0.678059 0.021122 Br\n0.666566 0.821941 0.978878 Br\n0.333434 0.178059 0.478878 Br\n0.833434 0.321941 0.521122 Br\n0.833434 0.321941 0.978878 Br\n0.333434 0.178059 0.021122 Br\n0.666566 0.821941 0.521122 Br\n0.166566 0.678059 0.478878 Br\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Nd",
"S",
"Br"
],
"chemical_system": "Br-Nd-S",
"density": 5.19777401939222,
"density_atomic": 0.034920308881839904,
"volume": 1145.4652401657809,
"volume_molar": 17.245382279913844,
"formula_full": "Nd12 S8 Br20",
"formula_reduced": "Nd3S2Br5",
"formula_anonymous": "A2B3C5",
"energy": -215.79445014,
"energy_per_atom": -5.3948612535,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -201.09045014,
"band_gap": 2.85,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0039671,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:54.744000Z",
"spacegroup": 62
},
{
"id": "mp-1247489",
"created_at": "2022-09-04T14:45:28.354699Z",
"structure_string": "Mg2 V1 In3 S8\n1.0\n6.601505 0.012620 3.810622\n2.218181 6.165110 3.800364\n-0.006354 -0.017062 7.632123\nMg V In S\n2 1 3 8\ndirect\n0.875922 0.872459 0.875816 Mg\n0.124093 0.127488 0.124199 Mg\n0.499992 0.000014 0.500002 V\n0.499971 0.500046 0.499970 In\n0.500052 0.499971 0.999986 In\n0.999967 0.500008 0.499977 In\n0.730562 0.762345 0.730812 S\n0.269192 0.236435 0.724569 S\n0.256959 0.729031 0.258032 S\n0.723906 0.237908 0.268759 S\n0.742976 0.270927 0.741961 S\n0.276123 0.762100 0.731308 S\n0.269451 0.237594 0.269257 S\n0.730840 0.763669 0.275352 S\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Mg",
"V",
"In",
"S"
],
"chemical_system": "In-Mg-S-V",
"density": 3.7422913484101534,
"density_atomic": 0.0450393988255703,
"volume": 310.83896244307226,
"volume_molar": 13.370828468032391,
"formula_full": "Mg2 V1 In3 S8",
"formula_reduced": "Mg2VIn3S8",
"formula_anonymous": "AB2C3D8",
"energy": -69.21901598,
"energy_per_atom": -4.944215427142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -65.19501598,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0000044,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:58.074000Z",
"spacegroup": 166
},
{
"id": "mp-1046967",
"created_at": "2022-09-04T14:45:28.359301Z",
"structure_string": "Zn2 Si4 Sn2 O12\n1.0\n4.989451 5.395206 0.000000\n-4.989451 5.395206 0.000000\n0.000000 1.947283 5.176194\nZn Si Sn O\n2 4 2 12\ndirect\n0.746096 0.253904 0.250000 Zn\n0.253904 0.746096 0.750000 Zn\n0.796986 0.617962 0.787005 Si\n0.382038 0.203014 0.712995 Si\n0.617962 0.796986 0.287005 Si\n0.203014 0.382038 0.212995 Si\n0.868039 0.131961 0.750000 Sn\n0.131961 0.868039 0.250000 Sn\n0.689888 0.682755 0.547460 O\n0.317245 0.310112 0.952540 O\n0.310112 0.317245 0.452540 O\n0.682755 0.689888 0.047460 O\n0.791476 0.386997 0.887856 O\n0.613003 0.208524 0.612144 O\n0.208524 0.613003 0.112144 O\n0.386997 0.791476 0.387856 O\n0.695250 0.011103 0.175874 O\n0.988897 0.304750 0.324126 O\n0.011103 0.695250 0.675874 O\n0.304750 0.988897 0.824126 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Zn",
"Si",
"Sn",
"O"
],
"chemical_system": "O-Si-Sn-Zn",
"density": 4.007624869955406,
"density_atomic": 0.07176763939454142,
"volume": 278.677133158168,
"volume_molar": 8.391164612358756,
"formula_full": "Zn2 Si4 Sn2 O12",
"formula_reduced": "ZnSi2SnO6",
"formula_anonymous": "ABC2D6",
"energy": -142.87563298,
"energy_per_atom": -7.143781649,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -134.63163298,
"band_gap": 3.1413999999999995,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.001523,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:01.010000Z",
"spacegroup": 15
},
{
"id": "mp-1093988",
"created_at": "2022-09-04T14:45:28.369358Z",
"structure_string": "Ag1 Pd2 Au1\n1.0\n-5.269057 5.384305 7.536851\n5.269057 -5.384305 7.536851\n5.269057 5.384305 -7.536851\nAg Pd Au\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Ag\n0.000000 0.253308 0.253308 Pd\n0.000000 0.746692 0.746692 Pd\n0.000000 0.500000 0.500000 Au\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ag",
"Pd",
"Au"
],
"chemical_system": "Ag-Au-Pd",
"density": 1.0050637865401093,
"density_atomic": 0.004676786244851576,
"volume": 855.2881809390767,
"volume_molar": 128.76664539948675,
"formula_full": "Ag1 Pd2 Au1",
"formula_reduced": "AgPd2Au",
"formula_anonymous": "ABC2",
"energy": -8.30794131,
"energy_per_atom": -2.0769853275,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -8.30794131,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0062372,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:54.118000Z",
"spacegroup": 71
},
{
"id": "mp-1200780",
"created_at": "2022-09-04T14:45:28.353138Z",
"structure_string": "Pr8 Fe56 C4\n1.0\n8.776590 0.000000 0.000000\n0.000000 8.776590 0.000000\n0.000000 0.000000 11.966742\nPr Fe C\n8 56 4\ndirect\n0.239005 0.760995 0.500000 Pr\n0.760995 0.239005 0.500000 Pr\n0.260995 0.260995 0.000000 Pr\n0.739005 0.739005 0.000000 Pr\n0.642489 0.642489 0.500000 Pr\n0.357511 0.357511 0.500000 Pr\n0.857511 0.142489 0.000000 Pr\n0.142489 0.857511 0.000000 Pr\n0.000000 0.500000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.500000 0.106609 Fe\n0.000000 0.000000 0.606609 Fe\n0.500000 0.500000 0.893391 Fe\n0.000000 0.000000 0.393391 Fe\n0.183071 0.816929 0.254847 Fe\n0.816929 0.183071 0.254847 Fe\n0.316929 0.316929 0.754847 Fe\n0.683071 0.683071 0.754847 Fe\n0.816929 0.183071 0.745153 Fe\n0.183071 0.816929 0.745153 Fe\n0.683071 0.683071 0.245153 Fe\n0.316929 0.316929 0.245153 Fe\n0.401825 0.598175 0.291028 Fe\n0.598175 0.401825 0.291028 Fe\n0.098175 0.098175 0.791028 Fe\n0.901825 0.901825 0.791028 Fe\n0.598175 0.401825 0.708972 Fe\n0.401825 0.598175 0.708972 Fe\n0.901825 0.901825 0.208972 Fe\n0.098175 0.098175 0.208972 Fe\n0.139924 0.536114 0.322528 Fe\n0.860076 0.463886 0.322528 Fe\n0.360076 0.036114 0.822528 Fe\n0.639924 0.963886 0.822528 Fe\n0.860076 0.463886 0.677472 Fe\n0.139924 0.536114 0.677472 Fe\n0.639924 0.963886 0.177472 Fe\n0.360076 0.036114 0.177472 Fe\n0.536114 0.139924 0.322528 Fe\n0.463886 0.860076 0.322528 Fe\n0.036114 0.360076 0.822528 Fe\n0.963886 0.639924 0.822528 Fe\n0.463886 0.860076 0.677472 Fe\n0.536114 0.139924 0.677472 Fe\n0.963886 0.639924 0.177472 Fe\n0.036114 0.360076 0.177472 Fe\n0.933712 0.725462 0.378963 Fe\n0.066288 0.274538 0.378963 Fe\n0.566288 0.225462 0.878963 Fe\n0.433712 0.774538 0.878963 Fe\n0.066288 0.274538 0.621037 Fe\n0.933712 0.725462 0.621037 Fe\n0.433712 0.774538 0.121037 Fe\n0.566288 0.225462 0.121037 Fe\n0.725462 0.933712 0.378963 Fe\n0.274538 0.066288 0.378963 Fe\n0.225462 0.566288 0.878963 Fe\n0.774538 0.433712 0.878963 Fe\n0.274538 0.066288 0.621037 Fe\n0.725462 0.933712 0.621037 Fe\n0.774538 0.433712 0.121037 Fe\n0.225462 0.566288 0.121037 Fe\n0.875035 0.875035 0.500000 C\n0.124965 0.124965 0.500000 C\n0.624965 0.375035 0.000000 C\n0.375035 0.624965 0.000000 C\n",
"nsites": 68,
"nelements": 3,
"elements": [
"Pr",
"Fe",
"C"
],
"chemical_system": "C-Fe-Pr",
"density": 7.750950147922931,
"density_atomic": 0.07377026838704119,
"volume": 921.7805694190097,
"volume_molar": 8.163371086579748,
"formula_full": "Pr8 Fe56 C4",
"formula_reduced": "Pr2Fe14C",
"formula_anonymous": "AB2C14",
"energy": -549.3452831,
"energy_per_atom": -8.078607104411764,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -549.3452831,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 122.4320589,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:02.364000Z",
"spacegroup": 136
},
{
"id": "mp-1232088",
"created_at": "2022-09-04T14:45:28.581367Z",
"structure_string": "Pr4 Mg2 S8\n1.0\n-4.200249 4.200249 4.436896\n4.200249 -4.200249 4.436896\n4.200249 4.200249 -4.436896\nPr Mg S\n4 2 8\ndirect\n0.875000 0.756695 0.381695 Pr\n0.506695 0.125000 0.881695 Pr\n0.375000 0.493305 0.618305 Pr\n0.243305 0.625000 0.118305 Pr\n0.000000 0.000000 0.000000 Mg\n0.750000 0.250000 0.500000 Mg\n0.506404 0.376304 0.268046 S\n0.761642 0.493596 0.869899 S\n0.108257 0.238358 0.731954 S\n0.623696 0.891743 0.130101 S\n0.243596 0.011642 0.369899 S\n0.988358 0.358257 0.231954 S\n0.641743 0.873696 0.630101 S\n0.126304 0.756404 0.768046 S\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Pr",
"Mg",
"S"
],
"chemical_system": "Mg-Pr-S",
"density": 4.607442239708403,
"density_atomic": 0.044713505664224704,
"volume": 313.1045037070624,
"volume_molar": 13.468281385099084,
"formula_full": "Pr4 Mg2 S8",
"formula_reduced": "Pr2MgS4",
"formula_anonymous": "AB2C4",
"energy": -84.46717914,
"energy_per_atom": -6.033369938571428,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:37:06.178000Z",
"spacegroup": 122
},
{
"id": "mp-771575",
"created_at": "2022-09-04T14:45:28.592859Z",
"structure_string": "Li4 Ti2 Mn6 O16\n1.0\n2.903442 -5.261620 0.000000\n2.903442 5.261620 0.000000\n0.000000 0.000000 9.539653\nLi Ti Mn O\n4 2 6 16\ndirect\n0.155988 0.844012 0.102830 Li\n0.493460 0.506540 0.006237 Li\n0.506540 0.493460 0.506237 Li\n0.844012 0.155988 0.602830 Li\n0.181164 0.818836 0.506501 Ti\n0.818836 0.181164 0.006501 Ti\n0.838234 0.670501 0.784088 Mn\n0.329499 0.161766 0.784088 Mn\n0.327227 0.672773 0.785756 Mn\n0.672773 0.327227 0.285756 Mn\n0.670501 0.838234 0.284088 Mn\n0.161766 0.329499 0.284088 Mn\n0.849116 0.641831 0.411790 O\n0.028549 0.971451 0.657631 O\n0.167971 0.832029 0.887093 O\n0.492539 0.507461 0.696494 O\n0.507461 0.492539 0.196494 O\n0.358169 0.150884 0.411790 O\n0.043555 0.529275 0.656162 O\n0.470725 0.956445 0.656162 O\n0.655250 0.344750 0.900853 O\n0.344750 0.655250 0.400853 O\n0.529275 0.043555 0.156162 O\n0.956445 0.470725 0.156162 O\n0.832029 0.167971 0.387093 O\n0.641831 0.849116 0.911790 O\n0.971451 0.028549 0.157631 O\n0.150884 0.358169 0.911790 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Ti",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O-Ti",
"density": 4.039909017179081,
"density_atomic": 0.09606447715982909,
"volume": 291.47090399934694,
"volume_molar": 6.268852897601836,
"formula_full": "Li4 Ti2 Mn6 O16",
"formula_reduced": "Li2TiMn3O8",
"formula_anonymous": "AB2C3D8",
"energy": -224.26357037,
"energy_per_atom": -8.0094132275,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -203.26357037,
"band_gap": 0.5084999999999997,
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"total_magnetization": 22.0013163,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:58.607000Z",
"spacegroup": 36
},
{
"id": "mp-1099907",
"created_at": "2022-09-04T14:45:28.605371Z",
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}