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{
"id": "mp-22945",
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{
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{
"id": "mp-866162",
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"structure_string": "Y1 Mg1 Ag2\n1.0\n0.000000 3.510689 3.510689\n3.510689 0.000000 3.510689\n3.510689 3.510689 0.000000\nY Mg Ag\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Y\n0.500000 0.500000 0.500000 Mg\n0.250000 0.250000 0.250000 Ag\n0.750000 0.750000 0.750000 Ag\n",
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{
"id": "mp-1198012",
"created_at": "2022-09-04T14:48:11.697738Z",
"structure_string": "Yb20 Ir12\n1.0\n0.000000 0.000000 6.161850\n10.882235 0.000000 0.000000\n0.000000 10.882235 0.000000\nYb Ir\n20 12\ndirect\n0.365545 0.835304 0.541284 Yb\n0.865545 0.664696 0.541284 Yb\n0.865545 0.835304 0.958716 Yb\n0.365545 0.664696 0.958716 Yb\n0.865545 0.541284 0.835304 Yb\n0.365545 0.958716 0.835304 Yb\n0.365545 0.541284 0.664696 Yb\n0.865545 0.958716 0.664696 Yb\n0.634455 0.164696 0.458717 Yb\n0.134455 0.335304 0.458717 Yb\n0.134455 0.164696 0.041284 Yb\n0.634455 0.335304 0.041284 Yb\n0.134455 0.458717 0.164696 Yb\n0.634455 0.041284 0.164696 Yb\n0.634455 0.458717 0.335304 Yb\n0.134455 0.041284 0.335304 Yb\n0.500000 0.750000 0.250000 Yb\n0.000000 0.750000 0.250000 Yb\n0.000000 0.250000 0.750000 Yb\n0.500000 0.250000 0.750000 Yb\n0.250000 0.903847 0.096153 Ir\n0.750000 0.596153 0.096153 Ir\n0.750000 0.903847 0.403847 Ir\n0.250000 0.596153 0.403847 Ir\n0.750000 0.096153 0.903847 Ir\n0.250000 0.403847 0.903847 Ir\n0.250000 0.096153 0.596153 Ir\n0.750000 0.403847 0.596153 Ir\n0.119953 0.750000 0.750000 Ir\n0.619953 0.750000 0.750000 Ir\n0.880047 0.250000 0.250000 Ir\n0.380047 0.250000 0.250000 Ir\n",
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{
"id": "mp-1009592",
"created_at": "2022-09-04T14:48:11.740605Z",
"structure_string": "Cr1 Fe1 Te1\n1.0\n0.000000 2.931846 2.931846\n2.931846 0.000000 2.931846\n2.931846 2.931846 0.000000\nCr Fe Te\n1 1 1\ndirect\n0.250000 0.250000 0.250000 Cr\n0.000000 0.000000 0.000000 Fe\n0.750000 0.750000 0.750000 Te\n",
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"formula_full": "Cr1 Fe1 Te1",
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"updated_at": "2021-11-28T01:38:29.690000Z",
"spacegroup": 216
},
{
"id": "mp-1079761",
"created_at": "2022-09-04T14:48:11.742002Z",
"structure_string": "Ho2 Ni4 Sb4\n1.0\n4.409706 0.000000 0.000000\n0.000000 4.409706 0.000000\n0.000000 0.000000 10.054276\nHo Ni Sb\n2 4 4\ndirect\n0.000000 0.500000 0.237921 Ho\n0.500000 0.000000 0.762079 Ho\n0.000000 0.000000 0.000000 Ni\n0.500000 0.500000 0.000000 Ni\n0.000000 0.500000 0.627160 Ni\n0.500000 0.000000 0.372840 Ni\n0.000000 0.000000 0.500000 Sb\n0.500000 0.500000 0.500000 Sb\n0.000000 0.500000 0.872346 Sb\n0.500000 0.000000 0.127654 Sb\n",
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"formula_full": "Ho2 Ni4 Sb4",
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"energy": -55.01391795,
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},
{
"id": "mp-558810",
"created_at": "2022-09-04T14:48:11.693978Z",
"structure_string": "Ca8 Ta4 Mn4 O24\n1.0\n5.521301 -0.017900 0.000000\n0.815415 11.453976 0.000000\n0.000000 0.000000 7.708804\nCa Ta Mn O\n8 4 4 24\ndirect\n0.017953 0.476298 0.250000 Ca\n0.017953 0.976298 0.250000 Ca\n0.982047 0.023702 0.750000 Ca\n0.982047 0.523702 0.750000 Ca\n0.494027 0.216846 0.250000 Ca\n0.494027 0.716846 0.250000 Ca\n0.505973 0.283154 0.750000 Ca\n0.505973 0.783154 0.750000 Ca\n0.000000 0.250000 0.000000 Ta\n0.000000 0.750000 0.000000 Ta\n0.000000 0.250000 0.500000 Ta\n0.000000 0.750000 0.500000 Ta\n0.500000 0.500000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.500000 0.000000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.097715 0.236001 0.750000 O\n0.097715 0.736001 0.750000 O\n0.902285 0.263999 0.250000 O\n0.902285 0.763999 0.250000 O\n0.595108 0.013962 0.250000 O\n0.595108 0.513962 0.250000 O\n0.404892 0.486038 0.750000 O\n0.404892 0.986038 0.750000 O\n0.798094 0.398581 0.548350 O\n0.798094 0.898581 0.548350 O\n0.201906 0.101419 0.451650 O\n0.201906 0.601419 0.451650 O\n0.798094 0.398581 0.951650 O\n0.798094 0.898581 0.951650 O\n0.201906 0.101419 0.048350 O\n0.201906 0.601419 0.048350 O\n0.280834 0.342577 0.451470 O\n0.280834 0.842577 0.451470 O\n0.719166 0.157423 0.951470 O\n0.719166 0.657423 0.951470 O\n0.719166 0.157423 0.548530 O\n0.719166 0.657423 0.548530 O\n0.280834 0.342577 0.048530 O\n0.280834 0.842577 0.048530 O\n",
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"volume": 487.62382798723274,
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"formula_full": "Ca8 Ta4 Mn4 O24",
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{
"id": "mp-13983",
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"structure_string": "Zn1 Pd1 F6\n1.0\n4.839367 -2.555367 0.000000\n4.839367 2.555367 0.000000\n3.490038 0.000000 4.215331\nZn Pd F\n1 1 6\ndirect\n0.500000 0.500000 0.500000 Zn\n0.000000 0.000000 0.000000 Pd\n0.895699 0.240909 0.617146 F\n0.240909 0.617146 0.895699 F\n0.382854 0.104301 0.759091 F\n0.759091 0.382854 0.104301 F\n0.104301 0.759091 0.382854 F\n0.617146 0.895699 0.240909 F\n",
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"volume": 104.25659064604932,
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{
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{
"id": "mp-1186189",
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"structure_string": "Na1 Tl3\n1.0\n-2.424708 2.424708 5.027461\n2.424708 -2.424708 5.027461\n2.424708 2.424708 -5.027461\nNa Tl\n1 3\ndirect\n0.000000 0.000000 0.000000 Na\n0.750000 0.250000 0.500000 Tl\n0.250000 0.750000 0.500000 Tl\n0.500000 0.500000 0.000000 Tl\n",
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{
"id": "mp-1202486",
"created_at": "2022-09-04T14:48:11.721122Z",
"structure_string": "La28 Ru12\n1.0\n6.759538 0.000000 0.000000\n0.000000 7.413550 0.000000\n0.000000 0.000000 23.776226\nLa Ru\n28 12\ndirect\n0.317891 0.819245 0.174695 La\n0.182109 0.319245 0.325305 La\n0.682109 0.180755 0.674695 La\n0.817891 0.680755 0.825305 La\n0.682109 0.180755 0.825305 La\n0.817891 0.680755 0.674695 La\n0.317891 0.819245 0.325305 La\n0.182109 0.319245 0.174695 La\n0.319381 0.830132 0.023870 La\n0.180619 0.330132 0.476130 La\n0.680619 0.169868 0.523870 La\n0.819381 0.669868 0.976130 La\n0.680619 0.169868 0.976130 La\n0.819381 0.669868 0.523870 La\n0.319381 0.830132 0.476130 La\n0.180619 0.330132 0.023870 La\n0.857151 0.682827 0.250000 La\n0.642849 0.182827 0.250000 La\n0.142849 0.317173 0.750000 La\n0.357151 0.817173 0.750000 La\n0.850887 0.949563 0.114715 La\n0.649113 0.449563 0.385285 La\n0.149113 0.050437 0.614715 La\n0.350887 0.550437 0.885285 La\n0.149113 0.050437 0.885285 La\n0.350887 0.550437 0.614715 La\n0.850887 0.949563 0.385285 La\n0.649113 0.449563 0.114715 La\n0.471340 0.519201 0.250000 Ru\n0.028660 0.019201 0.250000 Ru\n0.528660 0.480799 0.750000 Ru\n0.971340 0.980799 0.750000 Ru\n0.028595 0.620522 0.094957 Ru\n0.471405 0.120522 0.405043 Ru\n0.971405 0.379478 0.594957 Ru\n0.528595 0.879478 0.905043 Ru\n0.971405 0.379478 0.905043 Ru\n0.528595 0.879478 0.594957 Ru\n0.028595 0.620522 0.405043 Ru\n0.471405 0.120522 0.094957 Ru\n",
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"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -260.73310484,
"band_gap": 0.0445999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0052633,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:36.579000Z",
"spacegroup": 62
},
{
"id": "mp-754332",
"created_at": "2022-09-04T14:48:11.724803Z",
"structure_string": "Li1 Fe7 O3 F9\n1.0\n5.449073 -0.049271 0.054500\n-2.687240 1.541980 4.811679\n2.845465 -7.701675 4.891849\nLi Fe O F\n1 7 3 9\ndirect\n0.857249 0.633578 0.931891 Li\n0.136253 0.344941 0.079904 Fe\n0.184494 0.903864 0.576195 Fe\n0.323115 0.890052 0.171532 Fe\n0.633516 0.628207 0.324604 Fe\n0.359558 0.365727 0.665375 Fe\n0.879298 0.138895 0.435761 Fe\n0.655590 0.123526 0.808764 Fe\n0.019859 0.012099 0.233225 O\n0.271187 0.293496 0.472662 O\n0.559991 0.115710 0.626231 O\n0.066150 0.528480 0.722667 F\n0.431566 0.882789 0.362092 F\n0.540979 0.635247 0.116409 F\n0.243494 0.756992 0.973011 F\n0.745234 0.223719 0.015268 F\n0.778464 0.724925 0.543135 F\n0.435251 0.366042 0.872408 F\n0.934235 0.957573 0.795407 F\n0.944517 0.474137 0.273462 F\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Li",
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-Li-O",
"density": 4.222098766459823,
"density_atomic": 0.08243979035041887,
"volume": 242.6012962307149,
"volume_molar": 7.304895772299113,
"formula_full": "Li1 Fe7 O3 F9",
"formula_reduced": "LiFe7(OF3)3",
"formula_anonymous": "AB3C7D9",
"energy": -138.33150664,
"energy_per_atom": -6.916575331999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -116.32050664000002,
"band_gap": 2.3048,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 28.0000002,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:28.199000Z",
"spacegroup": 1
}
]
}