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{
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"results": [
{
"id": "mp-1220814",
"created_at": "2022-09-04T14:48:08.087618Z",
"structure_string": "Na2 Zn6 H6 S4 O18\n1.0\n2.971625 -5.147005 0.000000\n2.971625 5.147005 0.000000\n0.000000 0.000000 13.801498\nNa Zn H S O\n2 6 6 4 18\ndirect\n0.333333 0.666667 0.990042 Na\n0.333333 0.666667 0.490042 Na\n0.331610 0.010081 0.254000 Zn\n0.989919 0.321529 0.254000 Zn\n0.678471 0.668390 0.254000 Zn\n0.989919 0.668390 0.754000 Zn\n0.331610 0.321529 0.754000 Zn\n0.678471 0.010081 0.754000 Zn\n0.333333 0.666667 0.171436 H\n0.333333 0.666667 0.671436 H\n0.000000 0.000000 0.132548 H\n0.000000 0.000000 0.632548 H\n0.666667 0.333333 0.870394 H\n0.666667 0.333333 0.370394 H\n0.000000 0.000000 0.439607 S\n0.000000 0.000000 0.939607 S\n0.666667 0.333333 0.563728 S\n0.666667 0.333333 0.063728 S\n0.333333 0.666667 0.242199 O\n0.333333 0.666667 0.742199 O\n0.000000 0.000000 0.203956 O\n0.000000 0.000000 0.703956 O\n0.666667 0.333333 0.799084 O\n0.666667 0.333333 0.299084 O\n0.183075 0.912115 0.394799 O\n0.087885 0.270961 0.394799 O\n0.729039 0.816925 0.394799 O\n0.087885 0.816925 0.894799 O\n0.183075 0.270961 0.894799 O\n0.729039 0.912115 0.894799 O\n0.482433 0.420247 0.608305 O\n0.579753 0.062186 0.608305 O\n0.937814 0.517567 0.608305 O\n0.579753 0.517567 0.108305 O\n0.482433 0.062186 0.108305 O\n0.937814 0.420247 0.108305 O\n",
"nsites": 36,
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"elements": [
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"Zn",
"H",
"S",
"O"
],
"chemical_system": "H-Na-O-S-Zn",
"density": 3.385411090938076,
"density_atomic": 0.08527027915581667,
"volume": 422.18696076057444,
"volume_molar": 7.062414735379933,
"formula_full": "Na2 Zn6 H6 S4 O18",
"formula_reduced": "NaZn3H3S2O9",
"formula_anonymous": "AB2C3D3E9",
"energy": -196.56860516,
"energy_per_atom": -5.460239032222223,
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"energy_uncorrected": -184.20260516,
"band_gap": 3.3732,
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"is_magnetic": false,
"total_magnetization": 0.0006154,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:30.756000Z",
"spacegroup": 158
},
{
"id": "mp-1174586",
"created_at": "2022-09-04T14:48:08.095114Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n1.440357 4.926077 0.000000\n-1.440357 4.926077 0.000000\n0.000000 2.075673 17.832373\nLi Mn Co O\n8 2 4 14\ndirect\n0.353379 0.353379 0.292046 Li\n0.794193 0.794193 0.437355 Li\n0.205807 0.205807 0.562645 Li\n0.646621 0.646621 0.707954 Li\n0.068269 0.068269 0.859517 Li\n0.500000 0.500000 0.000000 Li\n0.931731 0.931731 0.140483 Li\n0.500000 0.500000 0.500000 Li\n0.639962 0.639962 0.214631 Mn\n0.360038 0.360038 0.785369 Mn\n0.074827 0.074827 0.370212 Co\n0.925173 0.925173 0.629788 Co\n0.783601 0.783601 0.930606 Co\n0.216399 0.216399 0.069394 Co\n0.268539 0.268539 0.181383 O\n0.697811 0.697811 0.312450 O\n0.145234 0.145234 0.457115 O\n0.558614 0.558614 0.612541 O\n0.985864 0.985864 0.757290 O\n0.417799 0.417799 0.887701 O\n0.851945 0.851945 0.034732 O\n0.441386 0.441386 0.387459 O\n0.854766 0.854766 0.542885 O\n0.302189 0.302189 0.687550 O\n0.731461 0.731461 0.818617 O\n0.148055 0.148055 0.965268 O\n0.582201 0.582201 0.112299 O\n0.014136 0.014136 0.242710 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.102115617345324,
"density_atomic": 0.1106490150351936,
"volume": 253.0524107340149,
"volume_molar": 5.44256156106276,
"formula_full": "Li8 Mn2 Co4 O14",
"formula_reduced": "Li4MnCo2O7",
"formula_anonymous": "AB2C4D7",
"energy": -182.5065114,
"energy_per_atom": -6.518089692857143,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -163.0005114,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:38:27.639000Z",
"spacegroup": 12
},
{
"id": "mp-1190258",
"created_at": "2022-09-04T14:48:08.114926Z",
"structure_string": "Yb12 Pd4\n1.0\n6.513892 0.000000 0.000000\n0.000000 7.569539 0.000000\n0.000000 0.000000 9.694125\nYb Pd\n12 4\ndirect\n0.336588 0.672243 0.066565 Yb\n0.163412 0.172243 0.433435 Yb\n0.663412 0.327757 0.566565 Yb\n0.836588 0.827757 0.933435 Yb\n0.663412 0.327757 0.933435 Yb\n0.836588 0.827757 0.566565 Yb\n0.336588 0.672243 0.433435 Yb\n0.163412 0.172243 0.066565 Yb\n0.859378 0.540106 0.250000 Yb\n0.640622 0.040106 0.250000 Yb\n0.140622 0.459894 0.750000 Yb\n0.359378 0.959894 0.750000 Yb\n0.048785 0.880378 0.250000 Pd\n0.451215 0.380378 0.250000 Pd\n0.951215 0.119622 0.750000 Pd\n0.548785 0.619622 0.750000 Pd\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Yb",
"Pd"
],
"chemical_system": "Pd-Yb",
"density": 8.692517517341484,
"density_atomic": 0.03347351988124587,
"volume": 477.9897679348709,
"volume_molar": 17.990760402147043,
"formula_full": "Yb12 Pd4",
"formula_reduced": "Yb3Pd",
"formula_anonymous": "AB3",
"energy": -47.68033774,
"energy_per_atom": -2.98002110875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -47.68033774,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0026851,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:29.951000Z",
"spacegroup": 62
},
{
"id": "mp-1218245",
"created_at": "2022-09-04T14:48:08.121730Z",
"structure_string": "Sr1 La2 Sc2 O7\n1.0\n2.892714 2.894540 0.000000\n-2.892714 2.894540 0.000000\n0.000000 2.894540 10.440339\nSr La Sc O\n1 2 2 7\ndirect\n0.500000 0.500000 0.000000 Sr\n0.317189 0.317189 0.365621 La\n0.682811 0.682811 0.634378 La\n0.097880 0.097880 0.804240 Sc\n0.902120 0.902120 0.195760 Sc\n0.208198 0.208198 0.583604 O\n0.791802 0.791802 0.416396 O\n0.607663 0.107663 0.784674 O\n0.892337 0.392337 0.215326 O\n0.392337 0.892337 0.215326 O\n0.107663 0.607663 0.784674 O\n0.000000 0.000000 0.000000 O\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Sr",
"La",
"Sc",
"O"
],
"chemical_system": "La-O-Sc-Sr",
"density": 5.388423895412301,
"density_atomic": 0.06863594173147243,
"volume": 174.83551179275946,
"volume_molar": 8.77403384885531,
"formula_full": "Sr1 La2 Sc2 O7",
"formula_reduced": "SrLa2Sc2O7",
"formula_anonymous": "AB2C2D7",
"energy": -104.01675949,
"energy_per_atom": -8.668063290833333,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -99.20775949,
"band_gap": 3.4542,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003261,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:23.756000Z",
"spacegroup": 139
},
{
"id": "mp-665747",
"created_at": "2022-09-04T14:48:08.125116Z",
"structure_string": "Eu4 Ag4\n1.0\n4.776749 0.000000 0.000000\n0.000000 6.239645 0.000000\n0.000000 0.000000 7.997671\nEu Ag\n4 4\ndirect\n0.750000 0.867219 0.821415 Eu\n0.250000 0.367219 0.678585 Eu\n0.750000 0.632781 0.321415 Eu\n0.250000 0.132781 0.178585 Eu\n0.250000 0.625625 0.041562 Ag\n0.750000 0.125625 0.458438 Ag\n0.750000 0.374375 0.958438 Ag\n0.250000 0.874375 0.541562 Ag\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Eu",
"Ag"
],
"chemical_system": "Ag-Eu",
"density": 7.240127625801902,
"density_atomic": 0.03356094256063048,
"volume": 238.37232776008514,
"volume_molar": 17.9438963882511,
"formula_full": "Eu4 Ag4",
"formula_reduced": "EuAg",
"formula_anonymous": "AB",
"energy": -54.93518381,
"energy_per_atom": -6.86689797625,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -54.93518381,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 28.7803217,
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"updated_at": "2021-11-28T01:38:28.947000Z",
"spacegroup": 62
},
{
"id": "mp-771151",
"created_at": "2022-09-04T14:48:08.126914Z",
"structure_string": "Li8 Mn4 As4 C4 O28\n1.0\n0.000099 6.492296 -0.000013\n-8.529630 -0.000140 5.121022\n8.935951 0.000125 5.373611\nLi Mn As C O\n8 4 4 4 28\ndirect\n0.519789 0.001259 0.208300 Li\n0.519735 0.501262 0.708264 Li\n0.980216 0.001314 0.208345 Li\n0.980244 0.501260 0.708266 Li\n0.480308 0.998763 0.791713 Li\n0.480225 0.498763 0.291671 Li\n0.019664 0.998755 0.791719 Li\n0.019762 0.498785 0.291681 Li\n0.750073 0.717577 0.058849 Mn\n0.250026 0.782460 0.441182 Mn\n0.749952 0.217459 0.558856 Mn\n0.249861 0.282249 0.940978 Mn\n0.249965 0.139057 0.569585 As\n0.250046 0.638927 0.069505 As\n0.750026 0.861011 0.430445 As\n0.749967 0.360949 0.930424 As\n0.749989 0.333030 0.383613 C\n0.750026 0.833060 0.883487 C\n0.249999 0.667006 0.616513 C\n0.249984 0.166977 0.116449 C\n0.250017 0.088054 0.183064 O\n0.249988 0.587992 0.683025 O\n0.749975 0.912078 0.816976 O\n0.750000 0.412009 0.317061 O\n0.749977 0.402735 0.529340 O\n0.750064 0.902749 0.029230 O\n0.250018 0.597309 0.470763 O\n0.249953 0.097189 0.970690 O\n0.749988 0.186027 0.323159 O\n0.750025 0.686062 0.823045 O\n0.249994 0.814002 0.676951 O\n0.249971 0.313970 0.176819 O\n0.750049 0.897288 0.285592 O\n0.749982 0.397322 0.785624 O\n0.249982 0.102650 0.714390 O\n0.250045 0.602791 0.214462 O\n0.250034 0.963127 0.413919 O\n0.249991 0.463001 0.913923 O\n0.749986 0.036912 0.586121 O\n0.750084 0.536890 0.086058 O\n0.046637 0.247053 0.566534 O\n0.046787 0.746920 0.066342 O\n0.453275 0.247087 0.566552 O\n0.453369 0.746872 0.066325 O\n0.546768 0.753071 0.433622 O\n0.546663 0.252954 0.933485 O\n0.953290 0.753083 0.433628 O\n0.953230 0.252880 0.933456 O\n",
"nsites": 48,
"nelements": 5,
"elements": [
"Li",
"Mn",
"As",
"C",
"O"
],
"chemical_system": "As-C-Li-Mn-O",
"density": 2.9906128322561907,
"density_atomic": 0.08071715951152325,
"volume": 594.6690925508532,
"volume_molar": 7.4607937103389705,
"formula_full": "Li8 Mn4 As4 C4 O28",
"formula_reduced": "Li2MnAsCO7",
"formula_anonymous": "ABCD2E7",
"energy": -342.74479540000004,
"energy_per_atom": -7.140516570833334,
"energy_above_hull": null,
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"total_magnetization": 3.1e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:30.977000Z",
"spacegroup": 11
},
{
"id": "mp-1214282",
"created_at": "2022-09-04T14:48:08.132884Z",
"structure_string": "Ca2 B4 H4 O16\n1.0\n2.772558 5.938843 0.000000\n-2.772558 5.938843 0.000000\n0.000000 4.410888 8.059191\nCa B H O\n2 4 4 16\ndirect\n0.894856 0.105144 0.250000 Ca\n0.105144 0.894856 0.750000 Ca\n0.565586 0.234448 0.014581 B\n0.434414 0.765552 0.985419 B\n0.765552 0.434414 0.485419 B\n0.234448 0.565586 0.514581 B\n0.494581 0.009564 0.246011 H\n0.505419 0.990436 0.753989 H\n0.990436 0.505419 0.253989 H\n0.009564 0.494581 0.746011 H\n0.357606 0.932861 0.082240 O\n0.642394 0.067139 0.917760 O\n0.067139 0.642394 0.417760 O\n0.932861 0.357606 0.582240 O\n0.710371 0.499969 0.012743 O\n0.289629 0.500031 0.987257 O\n0.500031 0.289629 0.487257 O\n0.499969 0.710371 0.512743 O\n0.568860 0.120775 0.189585 O\n0.431140 0.879225 0.810415 O\n0.879225 0.431140 0.310415 O\n0.120775 0.568860 0.689585 O\n0.217122 0.701874 0.061388 O\n0.782878 0.298126 0.938612 O\n0.298126 0.782878 0.438612 O\n0.701874 0.217122 0.561388 O\n",
"nsites": 26,
"nelements": 4,
"elements": [
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"B",
"H",
"O"
],
"chemical_system": "B-Ca-H-O",
"density": 2.3989565291567403,
"density_atomic": 0.09796465635113054,
"volume": 265.40183948391865,
"volume_molar": 6.147258597442631,
"formula_full": "Ca2 B4 H4 O16",
"formula_reduced": "CaB2(HO4)2",
"formula_anonymous": "AB2C2D8",
"energy": -170.33193383999998,
"energy_per_atom": -6.551228224615384,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:38:28.024000Z",
"spacegroup": 15
},
{
"id": "mp-1048584",
"created_at": "2022-09-04T14:48:08.104214Z",
"structure_string": "Ba2 Tl2 Zn3 Fe4 O12\n1.0\n3.892573 0.000000 -0.358440\n-0.033006 3.892433 -0.358440\n-0.011697 -0.011796 21.188402\nBa Tl Zn Fe O\n2 2 3 4 12\ndirect\n0.157757 0.157757 0.315513 Ba\n0.842243 0.842243 0.684487 Ba\n0.722865 0.722865 0.445729 Tl\n0.277135 0.277135 0.554271 Tl\n0.076784 0.076784 0.153567 Zn\n0.923216 0.923216 0.846433 Zn\n0.000000 0.000000 0.000000 Zn\n0.535043 0.535043 0.070086 Fe\n0.395110 0.395110 0.790220 Fe\n0.604890 0.604890 0.209780 Fe\n0.464957 0.464957 0.929914 Fe\n0.396475 0.896475 0.792950 O\n0.533778 0.033778 0.067557 O\n0.225397 0.225397 0.450795 O\n0.966222 0.466222 0.932443 O\n0.774603 0.774603 0.549205 O\n0.103525 0.603525 0.207050 O\n0.603525 0.103525 0.207050 O\n0.328453 0.328453 0.656905 O\n0.896475 0.396475 0.792950 O\n0.033778 0.533778 0.067557 O\n0.466222 0.966222 0.932443 O\n0.671547 0.671547 0.343095 O\n",
"nsites": 23,
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"elements": [
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"Tl",
"Zn",
"Fe",
"O"
],
"chemical_system": "Ba-Fe-O-Tl-Zn",
"density": 6.699063957877999,
"density_atomic": 0.0716500096026355,
"volume": 321.00484183541533,
"volume_molar": 8.404940618149599,
"formula_full": "Ba2 Tl2 Zn3 Fe4 O12",
"formula_reduced": "Ba2Tl2Zn3(FeO3)4",
"formula_anonymous": "A2B2C3D4E12",
"energy": -140.48206886,
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"updated_at": "2021-11-28T01:38:27.721000Z",
"spacegroup": 139
},
{
"id": "mp-30142",
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"formula_full": "Be12 N18 O57",
"formula_reduced": "Be4N6O19",
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{
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"structure_string": "Sr1 Sm1 Ni1 O4\n1.0\n-1.905785 1.905785 6.153811\n1.905785 -1.905785 6.153811\n1.905785 1.905785 -6.153811\nSr Sm Ni O\n1 1 1 4\ndirect\n0.641891 0.641891 0.000000 Sr\n0.362536 0.362536 0.000000 Sm\n0.003120 0.003120 0.000000 Ni\n0.837320 0.837320 0.000000 O\n0.174856 0.174856 0.000000 O\n0.990138 0.490138 0.500000 O\n0.490138 0.990138 0.500000 O\n",
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"formula_full": "Sr1 Sm1 Ni1 O4",
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{
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"structure_string": "Na14 Mn2 O9\n1.0\n6.738757 0.000000 0.000000\n-3.369378 5.835935 0.000000\n0.000000 0.000000 9.438260\nNa Mn O\n14 2 9\ndirect\n0.000000 0.000000 0.251783 Na\n0.000000 0.000000 0.748217 Na\n0.067470 0.377010 0.591478 Na\n0.622990 0.690460 0.591478 Na\n0.309540 0.932530 0.591478 Na\n0.932530 0.622990 0.408522 Na\n0.377010 0.309540 0.408522 Na\n0.690460 0.067470 0.408522 Na\n0.679773 0.638709 0.091423 Na\n0.361291 0.041063 0.091423 Na\n0.958937 0.320227 0.091423 Na\n0.320227 0.361291 0.908577 Na\n0.638709 0.958937 0.908577 Na\n0.041063 0.679773 0.908577 Na\n0.333333 0.666667 0.262293 Mn\n0.666667 0.333333 0.737707 Mn\n0.333333 0.666667 0.038686 O\n0.666667 0.333333 0.961314 O\n0.000000 0.000000 0.000000 O\n0.947757 0.642825 0.662660 O\n0.357175 0.304932 0.662660 O\n0.695068 0.052243 0.662660 O\n0.052243 0.357175 0.337340 O\n0.642825 0.695068 0.337340 O\n0.304932 0.947757 0.337340 O\n",
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{
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"structure_string": "Ca1 In2 Te4\n1.0\n-4.142352 4.142352 3.559977\n4.142352 -4.142352 3.559977\n4.142352 4.142352 -3.559977\nCa In Te\n1 2 4\ndirect\n0.500000 0.500000 0.000000 Ca\n0.000000 0.500000 0.500000 In\n0.500000 0.000000 0.500000 In\n0.560631 0.060631 0.121263 Te\n0.439369 0.560631 0.500000 Te\n0.060631 0.939369 0.500000 Te\n0.939369 0.439369 0.878737 Te\n",
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}