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{
"id": "mp-1096487",
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"structure_string": "Mn1 Tc2 W1\n1.0\n-4.942725 5.322170 7.520039\n4.942725 -5.322170 7.520039\n4.942725 5.322170 -7.520039\nMn Tc W\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Mn\n0.000000 0.273450 0.273450 Tc\n0.000000 0.726550 0.726550 Tc\n0.000000 0.500000 0.500000 W\n",
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{
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"formula_full": "Nb4 Co8 O18",
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"updated_at": "2021-11-28T01:34:53.346000Z",
"spacegroup": 9
},
{
"id": "mp-1521194",
"created_at": "2022-09-04T14:40:18.130992Z",
"structure_string": "Ba1 Ca1 Gd1 Sb1 O6\n1.0\n0.000000 -4.244617 -4.244617\n4.244617 0.000000 -4.244617\n4.244617 -4.244617 0.000000\nBa Ca Gd Sb O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Ca\n0.000000 0.000000 0.000000 Gd\n0.500000 0.500000 0.500000 Sb\n0.735642 0.264358 0.264358 O\n0.264358 0.735642 0.735642 O\n0.735642 0.264358 0.735642 O\n0.264358 0.735642 0.264358 O\n0.735642 0.735642 0.264358 O\n0.264358 0.264358 0.735642 O\n",
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],
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"volume": 152.94860596860647,
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"formula_full": "Ba1 Ca1 Gd1 Sb1 O6",
"formula_reduced": "BaCaGdSbO6",
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"energy": -81.43129299,
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},
{
"id": "mp-1194528",
"created_at": "2022-09-04T14:40:18.138295Z",
"structure_string": "Dy2 Fe12 Sn12\n1.0\n4.475430 -9.354430 0.000000\n4.475430 9.354430 0.000000\n0.000000 0.000000 5.412103\nDy Fe Sn\n2 12 12\ndirect\n0.872841 0.127159 0.750000 Dy\n0.127159 0.872841 0.250000 Dy\n0.500000 0.000000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.500000 Fe\n0.753855 0.753855 0.000000 Fe\n0.753855 0.753855 0.500000 Fe\n0.246145 0.246145 0.000000 Fe\n0.246145 0.246145 0.500000 Fe\n0.627665 0.878250 0.250000 Fe\n0.878250 0.627665 0.750000 Fe\n0.372335 0.121750 0.750000 Fe\n0.121750 0.372335 0.250000 Fe\n0.538364 0.787068 0.750000 Sn\n0.787068 0.538364 0.250000 Sn\n0.461636 0.212932 0.250000 Sn\n0.212932 0.461636 0.750000 Sn\n0.956880 0.043120 0.250000 Sn\n0.043120 0.956880 0.750000 Sn\n0.457873 0.542127 0.250000 Sn\n0.542127 0.457873 0.750000 Sn\n0.788715 0.211285 0.250000 Sn\n0.211285 0.788715 0.750000 Sn\n0.294280 0.705720 0.250000 Sn\n0.705720 0.294281 0.750000 Sn\n",
"nsites": 26,
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"elements": [
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"volume": 453.1564304025486,
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"formula_full": "Dy2 Fe12 Sn12",
"formula_reduced": "Dy(FeSn)6",
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"updated_at": "2021-11-28T01:34:53.828000Z",
"spacegroup": 63
},
{
"id": "mp-4026",
"created_at": "2022-09-04T14:40:18.139953Z",
"structure_string": "K1 Cr1 S2\n1.0\n7.155629 -1.837068 0.000000\n7.155629 1.837068 0.000000\n6.683998 0.000000 3.146748\nK Cr S\n1 1 2\ndirect\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Cr\n0.725157 0.725157 0.725157 S\n0.274843 0.274843 0.274843 S\n",
"nsites": 4,
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],
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"density": 3.115617101881636,
"density_atomic": 0.048349833526889985,
"volume": 82.73037791899286,
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"formula_full": "K1 Cr1 S2",
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"formula_anonymous": "ABC2",
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"updated_at": "2021-11-28T01:35:05.657000Z",
"spacegroup": 166
},
{
"id": "mp-1023141",
"created_at": "2022-09-04T14:40:18.159651Z",
"structure_string": "Mg12 Mn2 Zn2\n1.0\n4.919630 0.000000 0.000000\n0.000000 6.155768 0.000000\n0.000000 0.000000 10.670992\nMg Mn Zn\n12 2 2\ndirect\n0.000000 0.255831 0.085579 Mg\n0.000000 0.744169 0.085579 Mg\n0.000000 0.000000 0.333459 Mg\n0.500000 0.743120 0.412576 Mg\n0.500000 0.256880 0.412576 Mg\n0.500000 0.000000 0.167160 Mg\n0.000000 0.755831 0.585579 Mg\n0.000000 0.244169 0.585579 Mg\n0.000000 0.500000 0.833459 Mg\n0.500000 0.243120 0.912576 Mg\n0.500000 0.756880 0.912576 Mg\n0.500000 0.500000 0.667160 Mg\n0.000000 0.500000 0.329526 Mn\n0.000000 0.000000 0.829526 Mn\n0.500000 0.500000 0.173545 Zn\n0.500000 0.000000 0.673545 Zn\n",
"nsites": 16,
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"elements": [
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],
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"density": 2.7354590221688055,
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"volume": 323.1613987068312,
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"formula_full": "Mg12 Mn2 Zn2",
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"spacegroup": 38
},
{
"id": "mp-1412440",
"created_at": "2022-09-04T14:40:18.164634Z",
"structure_string": "Ti4 Zn1 O8\n1.0\n1.480422 7.325383 0.000000\n-1.480422 7.325383 0.000000\n0.000000 6.216507 7.380695\nTi Zn O\n4 1 8\ndirect\n0.374954 0.374954 0.424932 Ti\n0.857735 0.857735 0.795468 Ti\n0.163303 0.163303 0.159625 Ti\n0.645602 0.645602 0.512551 Ti\n0.667877 0.667877 0.798849 Zn\n0.144073 0.144073 0.378568 O\n0.540896 0.540896 0.245525 O\n0.469810 0.469810 0.710202 O\n0.859784 0.859784 0.584172 O\n0.825925 0.825925 0.354087 O\n0.212680 0.212680 0.901707 O\n0.161099 0.161099 0.654569 O\n0.780538 0.780538 0.049099 O\n",
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"elements": [
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"density": 3.9922940239187166,
"density_atomic": 0.08120826484310872,
"volume": 160.08222839283053,
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"formula_full": "Ti4 Zn1 O8",
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"energy": -112.33372667,
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{
"id": "mp-758259",
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"structure_string": "Li4 Ti3 Cu3 Te2 O16\n1.0\n2.986454 5.188037 0.000000\n-2.986454 5.188037 0.000000\n0.000000 0.301448 10.122613\nLi Ti Cu Te O\n4 3 3 2 16\ndirect\n0.658045 0.658045 0.088860 Li\n0.992168 0.992168 0.019130 Li\n0.007474 0.007474 0.511581 Li\n0.335275 0.335275 0.592155 Li\n0.352721 0.834121 0.781591 Ti\n0.834121 0.352721 0.781591 Ti\n0.173353 0.173353 0.278272 Ti\n0.831023 0.831023 0.797615 Cu\n0.168966 0.660981 0.284298 Cu\n0.660981 0.168966 0.284298 Cu\n0.676357 0.676357 0.496851 Te\n0.332303 0.332303 0.014959 Te\n0.346954 0.861397 0.392729 O\n0.511836 0.511836 0.686628 O\n0.659157 0.659157 0.891721 O\n0.001208 0.001208 0.708130 O\n0.000886 0.000886 0.203752 O\n0.861397 0.346954 0.392729 O\n0.480155 0.980761 0.666401 O\n0.980761 0.480155 0.666401 O\n0.168483 0.168483 0.905421 O\n0.846600 0.846600 0.412336 O\n0.029691 0.454188 0.136739 O\n0.454188 0.029691 0.136739 O\n0.330877 0.330877 0.380754 O\n0.173772 0.660090 0.917669 O\n0.471507 0.471507 0.145134 O\n0.660090 0.173772 0.917669 O\n",
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"volume": 313.6761679158558,
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"formula_full": "Li4 Ti3 Cu3 Te2 O16",
"formula_reduced": "Li4Ti3Cu3(TeO8)2",
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{
"id": "mp-1229172",
"created_at": "2022-09-04T14:40:18.198062Z",
"structure_string": "Cs2 Ga1 Fe1 S4\n1.0\n6.227240 3.786930 0.000000\n-6.227240 3.786930 0.000000\n0.000000 2.164479 5.363142\nCs Ga Fe S\n2 1 1 4\ndirect\n0.145129 0.854871 0.000000 Cs\n0.854770 0.145230 0.500000 Cs\n0.503018 0.496982 0.000000 Ga\n0.497048 0.502952 0.500000 Fe\n0.218354 0.418566 0.842985 S\n0.581434 0.781646 0.157015 S\n0.781994 0.581747 0.654631 S\n0.418253 0.218006 0.345369 S\n",
"nsites": 8,
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"formula_full": "Cs2 Ga1 Fe1 S4",
"formula_reduced": "Cs2GaFeS4",
"formula_anonymous": "ABC2D4",
"energy": -38.8967249,
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{
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"created_at": "2022-09-04T14:40:18.245471Z",
"structure_string": "Mn2 In4 O8\n1.0\n0.000000 4.588591 4.588591\n4.588591 0.000000 4.588591\n4.588591 4.588591 0.000000\nMn In O\n2 4 8\ndirect\n0.000000 0.000000 0.000000 Mn\n0.250000 0.250000 0.250000 Mn\n0.625000 0.125000 0.625000 In\n0.625000 0.625000 0.125000 In\n0.125000 0.625000 0.625000 In\n0.625000 0.625000 0.625000 In\n0.383763 0.848712 0.383763 O\n0.866237 0.866237 0.866237 O\n0.848712 0.383763 0.383763 O\n0.383763 0.383763 0.848712 O\n0.866237 0.866237 0.401288 O\n0.401288 0.866237 0.866237 O\n0.383763 0.383763 0.383763 O\n0.866237 0.401288 0.866237 O\n",
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"formula_full": "Mn2 In4 O8",
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"spacegroup": 227
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{
"id": "mp-1221586",
"created_at": "2022-09-04T14:40:19.692146Z",
"structure_string": "Mn1 Zn3 Fe8 O16\n1.0\n6.079225 0.000000 0.000000\n0.000000 6.079225 0.000000\n0.000000 0.000000 8.597271\nMn Zn Fe O\n1 3 8 16\ndirect\n0.500000 0.500000 0.000000 Mn\n0.000000 0.000000 0.500000 Zn\n0.500000 0.000000 0.749589 Zn\n0.000000 0.500000 0.250411 Zn\n0.500000 0.750828 0.375760 Fe\n0.000000 0.249578 0.874018 Fe\n0.249578 0.000000 0.125982 Fe\n0.750828 0.500000 0.624240 Fe\n0.750422 0.000000 0.125982 Fe\n0.249172 0.500000 0.624240 Fe\n0.500000 0.249172 0.375760 Fe\n0.000000 0.750422 0.874018 Fe\n0.500000 0.271024 0.614922 O\n0.000000 0.770223 0.114427 O\n0.271024 0.500000 0.385078 O\n0.770223 0.000000 0.885573 O\n0.728976 0.500000 0.385078 O\n0.229777 0.000000 0.885573 O\n0.500000 0.728976 0.614922 O\n0.000000 0.229777 0.114427 O\n0.500000 0.222161 0.139637 O\n0.000000 0.730087 0.634345 O\n0.730087 0.000000 0.365655 O\n0.222161 0.500000 0.860363 O\n0.269913 0.000000 0.365655 O\n0.777839 0.500000 0.860363 O\n0.500000 0.777839 0.139637 O\n0.000000 0.269913 0.634345 O\n",
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"formula_full": "Mn1 Zn3 Fe8 O16",
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"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -178.15532409,
"band_gap": 1.3361999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 45.0047889,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:00.429000Z",
"spacegroup": 115
},
{
"id": "mp-1192831",
"created_at": "2022-09-04T14:40:19.711267Z",
"structure_string": "Ti8 Fe4 Se16\n1.0\n-3.594929 -6.226634 -0.000234\n-3.594959 6.226652 0.000000\n0.000069 0.000040 -12.140291\nTi Fe Se\n8 4 16\ndirect\n0.017719 0.508860 0.247871 Ti\n0.491131 0.508930 0.247807 Ti\n0.491131 0.982201 0.247807 Ti\n0.982281 0.491140 0.752129 Ti\n0.508869 0.491070 0.752193 Ti\n0.508869 0.017799 0.752193 Ti\n0.999958 0.999979 0.249789 Ti\n0.000042 0.000021 0.750211 Ti\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.500000 Fe\n0.333252 0.666626 0.626407 Se\n0.666748 0.333374 0.373593 Se\n0.333533 0.666767 0.115985 Se\n0.666467 0.333233 0.884015 Se\n0.665787 0.832894 0.876455 Se\n0.166789 0.832898 0.876485 Se\n0.166789 0.333892 0.876485 Se\n0.334213 0.167106 0.123545 Se\n0.833211 0.167102 0.123515 Se\n0.833211 0.666108 0.123515 Se\n0.669722 0.834861 0.382029 Se\n0.164956 0.834769 0.382062 Se\n0.164956 0.330187 0.382062 Se\n0.330278 0.165139 0.617971 Se\n0.835044 0.165231 0.617938 Se\n0.835044 0.669813 0.617938 Se\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Ti",
"Fe",
"Se"
],
"chemical_system": "Fe-Se-Ti",
"density": 5.712290192477599,
"density_atomic": 0.05151727022022832,
"volume": 543.507058512696,
"volume_molar": 11.689557180060755,
"formula_full": "Ti8 Fe4 Se16",
"formula_reduced": "Ti2FeSe4",
"formula_anonymous": "AB2C4",
"energy": -185.14907051,
"energy_per_atom": -6.612466803928571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -177.59707051,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.7512666,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:47.408000Z",
"spacegroup": 164
}
]
}