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{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_theoretical&page=12166",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_theoretical&page=12164",
"results": [
{
"id": "mp-29898",
"created_at": "2022-09-04T14:46:58.894993Z",
"structure_string": "Tl4 Au8 S6\n1.0\n4.885077 0.000000 0.000000\n0.000000 7.673821 0.000000\n0.000000 0.000000 12.480519\nTl Au S\n4 8 6\ndirect\n0.746664 0.772748 0.500000 Tl\n0.746664 0.227252 0.500000 Tl\n0.253336 0.727252 0.000000 Tl\n0.253336 0.272748 0.000000 Tl\n0.000000 0.250000 0.750000 Au\n0.000000 0.750000 0.750000 Au\n0.000000 0.750000 0.250000 Au\n0.551578 0.000000 0.156073 Au\n0.448422 0.500000 0.343927 Au\n0.551578 0.000000 0.843927 Au\n0.000000 0.250000 0.250000 Au\n0.448422 0.500000 0.656073 Au\n0.181516 0.500000 0.500000 S\n0.751645 0.500000 0.197452 S\n0.751645 0.500000 0.802548 S\n0.248355 0.000000 0.697452 S\n0.818484 0.000000 0.000000 S\n0.248355 0.000000 0.302548 S\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Tl",
"Au",
"S"
],
"chemical_system": "Au-S-Tl",
"density": 9.1770706885314,
"density_atomic": 0.038473064548087105,
"volume": 467.85979259598565,
"volume_molar": 15.652875149763508,
"formula_full": "Tl4 Au8 S6",
"formula_reduced": "Tl2Au4S3",
"formula_anonymous": "A2B3C4",
"energy": -67.86009387,
"energy_per_atom": -3.770005215,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -64.84209387,
"band_gap": 1.1385,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0003397,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:45.251000Z",
"spacegroup": 59
},
{
"id": "mp-20778",
"created_at": "2022-09-04T14:46:56.802670Z",
"structure_string": "Dy4 Be4 Ge2 O14\n1.0\n7.447720 0.000000 0.000000\n0.000000 7.447720 0.000000\n0.000000 0.000000 4.825475\nDy Be Ge O\n4 4 2 14\ndirect\n0.658121 0.841879 0.506008 Dy\n0.158121 0.658121 0.493992 Dy\n0.841879 0.341879 0.493992 Dy\n0.341879 0.158121 0.506008 Dy\n0.365065 0.865065 0.047770 Be\n0.865065 0.634935 0.952230 Be\n0.634935 0.134935 0.047770 Be\n0.134935 0.365065 0.952230 Be\n0.500000 0.500000 0.000000 Ge\n0.000000 0.000000 0.000000 Ge\n0.917861 0.828615 0.783496 O\n0.171385 0.917861 0.216504 O\n0.582139 0.328615 0.216504 O\n0.417861 0.671385 0.216504 O\n0.328615 0.417861 0.783496 O\n0.671385 0.582139 0.783496 O\n0.000000 0.500000 0.812636 O\n0.500000 0.000000 0.187364 O\n0.142017 0.357983 0.281585 O\n0.642017 0.142017 0.718415 O\n0.357983 0.857983 0.718415 O\n0.857983 0.642017 0.281585 O\n0.082139 0.171385 0.783496 O\n0.828615 0.082139 0.216504 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Dy",
"Be",
"Ge",
"O"
],
"chemical_system": "Be-Dy-Ge-O",
"density": 6.547064954822388,
"density_atomic": 0.08966531739870827,
"volume": 267.6620202355493,
"volume_molar": 6.716243174851858,
"formula_full": "Dy4 Be4 Ge2 O14",
"formula_reduced": "Dy2Be2GeO7",
"formula_anonymous": "AB2C2D7",
"energy": -190.8229986,
"energy_per_atom": -7.9509582750000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -181.2049986,
"band_gap": 4.4691,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 7.57e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:46.011000Z",
"spacegroup": 113
},
{
"id": "mp-757886",
"created_at": "2022-09-04T14:46:59.415617Z",
"structure_string": "Nd4 H4 S12 O44\n1.0\n10.720690 0.000000 0.000000\n0.000000 8.681118 0.000000\n0.000000 7.109372 9.656690\nNd H S O\n4 4 12 44\ndirect\n0.172318 0.241619 0.773536 Nd\n0.672318 0.758381 0.726464 Nd\n0.327682 0.241619 0.273536 Nd\n0.827682 0.758381 0.226464 Nd\n0.423190 0.734561 0.329099 H\n0.923190 0.265439 0.170901 H\n0.076810 0.734561 0.829099 H\n0.576810 0.265439 0.670901 H\n0.689763 0.232376 0.916494 S\n0.440128 0.353868 0.923785 S\n0.940128 0.646132 0.576215 S\n0.560846 0.848155 0.392137 S\n0.060846 0.151845 0.107863 S\n0.189763 0.767624 0.583506 S\n0.810237 0.232376 0.416494 S\n0.939154 0.848155 0.892137 S\n0.439154 0.151845 0.607863 S\n0.059872 0.353868 0.423785 S\n0.559872 0.646132 0.076215 S\n0.310237 0.767624 0.083506 S\n0.651182 0.189154 0.821957 O\n0.368219 0.255876 0.880121 O\n0.098190 0.224672 0.967301 O\n0.985906 0.459405 0.691468 O\n0.882018 0.647670 0.466118 O\n0.463030 0.697035 0.417584 O\n0.236350 0.572768 0.650251 O\n0.664089 0.851016 0.311173 O\n0.000585 0.963646 0.183386 O\n0.769577 0.090843 0.029122 O\n0.736350 0.427232 0.849749 O\n0.063498 0.782638 0.496284 O\n0.485906 0.540595 0.808532 O\n0.598190 0.775328 0.532699 O\n0.563498 0.217362 0.003716 O\n0.868219 0.744124 0.619879 O\n0.269577 0.909157 0.470878 O\n0.500585 0.036354 0.316614 O\n0.164089 0.148984 0.188827 O\n0.151182 0.810846 0.678043 O\n0.963030 0.302965 0.082416 O\n0.382018 0.352330 0.033882 O\n0.617982 0.647670 0.966118 O\n0.036970 0.697035 0.917584 O\n0.848818 0.189154 0.321957 O\n0.835911 0.851016 0.811173 O\n0.499415 0.963646 0.683386 O\n0.730423 0.090843 0.529122 O\n0.131781 0.255876 0.380121 O\n0.436502 0.782638 0.996284 O\n0.401810 0.224672 0.467301 O\n0.514094 0.459405 0.191468 O\n0.936502 0.217362 0.503716 O\n0.263650 0.572768 0.150251 O\n0.230423 0.909157 0.970878 O\n0.999415 0.036354 0.816614 O\n0.335911 0.148984 0.688827 O\n0.763650 0.427232 0.349749 O\n0.536970 0.302965 0.582416 O\n0.117982 0.352330 0.533882 O\n0.014094 0.540595 0.308532 O\n0.901810 0.775328 0.032699 O\n0.631781 0.744124 0.119879 O\n0.348818 0.810846 0.178043 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Nd",
"H",
"S",
"O"
],
"chemical_system": "H-Nd-O-S",
"density": 3.085139001583406,
"density_atomic": 0.07121201694361544,
"volume": 898.7247201644941,
"volume_molar": 8.456635577065928,
"formula_full": "Nd4 H4 S12 O44",
"formula_reduced": "NdHS3O11",
"formula_anonymous": "ABC3D11",
"energy": -438.64658699,
"energy_per_atom": -6.85385292171875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -408.41858699,
"band_gap": 5.1561,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0025086,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:45.331000Z",
"spacegroup": 14
},
{
"id": "mp-4406",
"created_at": "2022-09-04T14:46:59.852567Z",
"structure_string": "Ca2 S2 O8\n1.0\n3.145933 -3.551544 0.000000\n3.145933 3.551544 0.000000\n0.000000 0.000000 7.094057\nCa S O\n2 2 8\ndirect\n0.348451 0.348451 0.750000 Ca\n0.651549 0.651549 0.250000 Ca\n0.843806 0.843806 0.750000 S\n0.156194 0.156194 0.250000 S\n0.815008 0.152898 0.750000 O\n0.184992 0.847102 0.250000 O\n0.152898 0.815008 0.750000 O\n0.847102 0.184992 0.250000 O\n0.298957 0.298957 0.082261 O\n0.701043 0.701043 0.582261 O\n0.298957 0.298957 0.417739 O\n0.701043 0.701043 0.917739 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Ca",
"S",
"O"
],
"chemical_system": "Ca-O-S",
"density": 2.852170052548615,
"density_atomic": 0.07569895916650907,
"volume": 158.52265516101141,
"volume_molar": 7.955381191904594,
"formula_full": "Ca2 S2 O8",
"formula_reduced": "CaSO4",
"formula_anonymous": "ABC4",
"energy": -83.89691203,
"energy_per_atom": -6.991409335833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -78.40091203,
"band_gap": 5.9508,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009647,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:44.946000Z",
"spacegroup": 63
},
{
"id": "mp-10025",
"created_at": "2022-09-04T14:46:56.770398Z",
"structure_string": "Si4 Ru8\n1.0\n4.037645 0.000000 0.000000\n0.000000 5.325269 0.000000\n0.000000 0.000000 7.453036\nSi Ru\n4 8\ndirect\n0.250000 0.298336 0.901689 Si\n0.750000 0.701664 0.098311 Si\n0.250000 0.798336 0.598311 Si\n0.750000 0.201664 0.401689 Si\n0.750000 0.513935 0.788461 Ru\n0.250000 0.486065 0.211539 Ru\n0.750000 0.013935 0.711539 Ru\n0.250000 0.986065 0.288461 Ru\n0.250000 0.834011 0.934971 Ru\n0.750000 0.165989 0.065029 Ru\n0.250000 0.334011 0.565029 Ru\n0.750000 0.665989 0.434971 Ru\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Si",
"Ru"
],
"chemical_system": "Ru-Si",
"density": 9.542443826505641,
"density_atomic": 0.07488215676039664,
"volume": 160.2517945416138,
"volume_molar": 8.042157198101648,
"formula_full": "Si4 Ru8",
"formula_reduced": "SiRu2",
"formula_anonymous": "AB2",
"energy": -100.47259565,
"energy_per_atom": -8.372716304166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -100.75659565,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0046546,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:45.791000Z",
"spacegroup": 62
},
{
"id": "mp-1205290",
"created_at": "2022-09-04T14:46:59.423611Z",
"structure_string": "Zn216 Ru36\n1.0\n15.625550 0.000000 0.000000\n0.000000 15.625550 0.000000\n0.000000 0.000000 15.625550\nZn Ru\n216 36\ndirect\n0.113881 0.452543 0.474951 Zn\n0.386119 0.547457 0.974951 Zn\n0.886119 0.952543 0.025049 Zn\n0.613881 0.047457 0.525049 Zn\n0.452543 0.474951 0.113881 Zn\n0.547457 0.974951 0.386119 Zn\n0.952543 0.025049 0.886119 Zn\n0.047457 0.525049 0.613881 Zn\n0.474951 0.113881 0.452543 Zn\n0.974951 0.386119 0.547457 Zn\n0.025049 0.886119 0.952543 Zn\n0.525049 0.613881 0.047457 Zn\n0.636119 0.275049 0.297457 Zn\n0.363881 0.775049 0.202543 Zn\n0.863881 0.724951 0.797457 Zn\n0.136119 0.224951 0.702543 Zn\n0.297457 0.636119 0.275049 Zn\n0.202543 0.363881 0.775049 Zn\n0.797457 0.863881 0.724951 Zn\n0.702543 0.136119 0.224951 Zn\n0.275049 0.297457 0.636119 Zn\n0.775049 0.202543 0.363881 Zn\n0.724951 0.797457 0.863881 Zn\n0.224951 0.702543 0.136119 Zn\n0.148634 0.036823 0.686905 Zn\n0.351367 0.963177 0.186905 Zn\n0.851367 0.536823 0.813095 Zn\n0.648633 0.463177 0.313095 Zn\n0.036823 0.686905 0.148634 Zn\n0.963177 0.186905 0.351367 Zn\n0.536823 0.813095 0.851367 Zn\n0.463177 0.313095 0.648633 Zn\n0.686905 0.148634 0.036823 Zn\n0.186905 0.351367 0.963177 Zn\n0.813095 0.851367 0.536823 Zn\n0.313095 0.648633 0.463177 Zn\n0.601367 0.063095 0.713177 Zn\n0.398633 0.563095 0.786823 Zn\n0.898633 0.936905 0.213177 Zn\n0.101366 0.436905 0.286823 Zn\n0.713177 0.601367 0.063095 Zn\n0.786823 0.398633 0.563095 Zn\n0.213177 0.898633 0.936905 Zn\n0.286823 0.101366 0.436905 Zn\n0.063095 0.713177 0.601367 Zn\n0.563095 0.786823 0.398633 Zn\n0.936905 0.213177 0.898633 Zn\n0.436905 0.286823 0.101366 Zn\n0.210005 0.330759 0.350963 Zn\n0.289995 0.669241 0.850963 Zn\n0.789995 0.830759 0.149037 Zn\n0.710005 0.169241 0.649037 Zn\n0.330759 0.350963 0.210005 Zn\n0.669241 0.850963 0.289995 Zn\n0.830759 0.149037 0.789995 Zn\n0.169241 0.649037 0.710005 Zn\n0.350963 0.210005 0.330759 Zn\n0.850963 0.289995 0.669241 Zn\n0.149037 0.789995 0.830759 Zn\n0.649037 0.710005 0.169241 Zn\n0.539995 0.399037 0.419241 Zn\n0.460005 0.899037 0.080759 Zn\n0.960005 0.600963 0.919241 Zn\n0.039995 0.100963 0.580759 Zn\n0.419241 0.539995 0.399037 Zn\n0.080759 0.460005 0.899037 Zn\n0.919241 0.960005 0.600963 Zn\n0.580759 0.039995 0.100963 Zn\n0.399037 0.419241 0.539995 Zn\n0.899037 0.080759 0.460005 Zn\n0.600963 0.919241 0.960005 Zn\n0.100963 0.580759 0.039995 Zn\n0.287495 0.271338 0.477495 Zn\n0.212505 0.728662 0.977495 Zn\n0.712505 0.771338 0.022505 Zn\n0.787495 0.228662 0.522505 Zn\n0.271338 0.477495 0.287495 Zn\n0.728662 0.977495 0.212505 Zn\n0.771338 0.022505 0.712505 Zn\n0.228662 0.522505 0.787495 Zn\n0.477495 0.287495 0.271338 Zn\n0.977495 0.212505 0.728662 Zn\n0.022505 0.712505 0.771338 Zn\n0.522505 0.787495 0.228662 Zn\n0.462505 0.272505 0.478662 Zn\n0.537495 0.772505 0.021338 Zn\n0.037495 0.727495 0.978662 Zn\n0.962505 0.227495 0.521338 Zn\n0.478662 0.462505 0.272505 Zn\n0.021338 0.537495 0.772505 Zn\n0.978662 0.037495 0.727495 Zn\n0.521338 0.962505 0.227495 Zn\n0.272505 0.478662 0.462505 Zn\n0.772505 0.021338 0.537495 Zn\n0.727495 0.978662 0.037495 Zn\n0.227495 0.521338 0.962505 Zn\n0.289248 0.134464 0.723864 Zn\n0.210752 0.865536 0.223864 Zn\n0.710752 0.634464 0.776136 Zn\n0.789248 0.365536 0.276136 Zn\n0.134464 0.723864 0.289248 Zn\n0.865536 0.223864 0.210752 Zn\n0.634464 0.776136 0.710752 Zn\n0.365536 0.276136 0.789248 Zn\n0.723864 0.289248 0.134464 Zn\n0.223864 0.210752 0.865536 Zn\n0.776136 0.710752 0.634464 Zn\n0.276136 0.789248 0.365536 Zn\n0.460752 0.026136 0.615536 Zn\n0.539248 0.526136 0.884464 Zn\n0.039248 0.973864 0.115536 Zn\n0.960752 0.473864 0.384464 Zn\n0.615536 0.460752 0.026136 Zn\n0.884464 0.539248 0.526136 Zn\n0.115536 0.039248 0.973864 Zn\n0.384464 0.960752 0.473864 Zn\n0.026136 0.615536 0.460752 Zn\n0.526136 0.884464 0.539248 Zn\n0.973864 0.115536 0.039248 Zn\n0.473864 0.384464 0.960752 Zn\n0.147865 0.740023 0.463195 Zn\n0.352135 0.259977 0.963195 Zn\n0.852135 0.240023 0.036805 Zn\n0.647865 0.759977 0.536805 Zn\n0.740023 0.463195 0.147865 Zn\n0.259977 0.963195 0.352135 Zn\n0.240023 0.036805 0.852135 Zn\n0.759977 0.536805 0.647865 Zn\n0.463195 0.147865 0.740023 Zn\n0.963195 0.352135 0.259977 Zn\n0.036805 0.852135 0.240023 Zn\n0.536805 0.647865 0.759977 Zn\n0.602135 0.286805 0.009977 Zn\n0.397865 0.786805 0.490023 Zn\n0.897865 0.713195 0.509977 Zn\n0.102135 0.213195 0.990023 Zn\n0.009977 0.602135 0.286805 Zn\n0.490023 0.397865 0.786805 Zn\n0.509977 0.897865 0.713195 Zn\n0.990023 0.102135 0.213195 Zn\n0.286805 0.009977 0.602135 Zn\n0.786805 0.490023 0.397865 Zn\n0.713195 0.509977 0.897865 Zn\n0.213195 0.990023 0.102135 Zn\n0.134588 0.013605 0.474597 Zn\n0.365412 0.986395 0.974597 Zn\n0.865412 0.513605 0.025403 Zn\n0.634588 0.486395 0.525403 Zn\n0.013605 0.474597 0.134588 Zn\n0.986395 0.974597 0.365412 Zn\n0.513605 0.025403 0.865412 Zn\n0.486395 0.525403 0.634588 Zn\n0.474597 0.134588 0.013605 Zn\n0.974597 0.365412 0.986395 Zn\n0.025403 0.865412 0.513605 Zn\n0.525403 0.634588 0.486395 Zn\n0.615412 0.275403 0.736395 Zn\n0.384588 0.775403 0.763605 Zn\n0.884588 0.724597 0.236395 Zn\n0.115412 0.224597 0.263605 Zn\n0.736395 0.615412 0.275403 Zn\n0.763605 0.384588 0.775403 Zn\n0.236395 0.884588 0.724597 Zn\n0.263605 0.115412 0.224597 Zn\n0.275403 0.736395 0.615412 Zn\n0.775403 0.763605 0.384588 Zn\n0.724597 0.236395 0.884588 Zn\n0.224597 0.263605 0.115412 Zn\n0.819014 0.930986 0.375000 Zn\n0.680986 0.069014 0.875000 Zn\n0.180986 0.430986 0.125000 Zn\n0.319014 0.569014 0.625000 Zn\n0.930986 0.375000 0.819014 Zn\n0.069014 0.875000 0.680986 Zn\n0.430986 0.125000 0.180986 Zn\n0.569014 0.625000 0.319014 Zn\n0.375000 0.819014 0.930986 Zn\n0.875000 0.680986 0.069014 Zn\n0.125000 0.180986 0.430986 Zn\n0.625000 0.319014 0.569014 Zn\n0.701532 0.048468 0.375000 Zn\n0.798468 0.951532 0.875000 Zn\n0.298468 0.548468 0.125000 Zn\n0.201532 0.451532 0.625000 Zn\n0.048468 0.375000 0.701532 Zn\n0.951532 0.875000 0.798468 Zn\n0.548468 0.125000 0.298468 Zn\n0.451532 0.625000 0.201532 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"id": "mp-505259",
"created_at": "2022-09-04T14:46:59.857816Z",
"structure_string": "Sm2 Fe2 P2 O2\n1.0\n3.888035 0.000000 0.000000\n0.000000 3.888035 0.000000\n0.000000 0.000000 8.696417\nSm Fe P O\n2 2 2 2\ndirect\n0.000000 0.500000 0.861832 Sm\n0.500000 0.000000 0.138168 Sm\n0.500000 0.500000 0.500000 Fe\n0.000000 0.000000 0.500000 Fe\n0.000000 0.500000 0.341850 P\n0.500000 0.000000 0.658150 P\n0.500000 0.500000 0.000000 O\n0.000000 0.000000 0.000000 O\n",
"nsites": 8,
"nelements": 4,
"elements": [
"Sm",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-O-P-Sm",
"density": 6.39594393098843,
"density_atomic": 0.06085402367174275,
"volume": 131.46213705035183,
"volume_molar": 9.896043674095374,
"formula_full": "Sm2 Fe2 P2 O2",
"formula_reduced": "SmFePO",
"formula_anonymous": "ABCD",
"energy": -60.17409337,
"energy_per_atom": -7.52176167125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -54.28809337,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.377655,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:45.846000Z",
"spacegroup": 129
}
]
}