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{
"id": "mp-1227817",
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"structure_string": "Ba1 Sr2 In2 O6\n1.0\n-2.095629 2.095629 10.508818\n2.095629 -2.095629 10.508818\n2.095629 2.095629 -10.508818\nBa Sr In O\n1 2 2 6\ndirect\n0.317224 0.317224 0.000000 Ba\n0.500866 0.500866 0.000000 Sr\n0.681918 0.681918 0.000000 Sr\n0.901127 0.901127 0.000000 In\n0.098078 0.098078 0.000000 In\n0.922674 0.422674 0.500000 O\n0.422674 0.922674 0.500000 O\n0.079314 0.579314 0.500000 O\n0.579314 0.079314 0.500000 O\n0.799358 0.799358 0.000000 O\n0.197453 0.197453 0.000000 O\n",
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{
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{
"id": "mp-1209927",
"created_at": "2022-09-04T14:40:25.910006Z",
"structure_string": "Nd6 Nb2 Cl6 O12\n1.0\n4.746029 -8.220363 0.000000\n4.746029 8.220363 0.000000\n0.000000 0.000000 5.328701\nNd Nb Cl O\n6 2 6 12\ndirect\n0.403326 0.090229 0.250000 Nd\n0.596674 0.909771 0.750000 Nd\n0.909771 0.313097 0.250000 Nd\n0.090229 0.686903 0.750000 Nd\n0.686903 0.596674 0.250000 Nd\n0.313097 0.403326 0.750000 Nd\n0.333333 0.666667 0.250000 Nb\n0.666667 0.333333 0.750000 Nb\n0.189520 0.240312 0.250000 Cl\n0.810480 0.759688 0.750000 Cl\n0.759688 0.949208 0.250000 Cl\n0.240312 0.050792 0.750000 Cl\n0.050792 0.810480 0.250000 Cl\n0.949208 0.189520 0.750000 Cl\n0.156347 0.520246 0.010246 O\n0.843653 0.479754 0.989754 O\n0.479754 0.636101 0.010246 O\n0.843653 0.479754 0.510246 O\n0.520246 0.363899 0.989754 O\n0.156347 0.520246 0.489754 O\n0.363899 0.843653 0.010246 O\n0.520246 0.363899 0.510246 O\n0.636101 0.156347 0.989754 O\n0.479754 0.636101 0.489754 O\n0.636101 0.156347 0.510246 O\n0.363899 0.843653 0.489754 O\n",
"nsites": 26,
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},
{
"id": "mp-559882",
"created_at": "2022-09-04T14:40:26.018411Z",
"structure_string": "Hg4 C4 S4 N4 Cl4\n1.0\n4.412484 0.000000 0.000000\n0.000000 10.262097 0.000000\n0.000000 0.000000 10.919323\nHg C S N Cl\n4 4 4 4 4\ndirect\n0.250000 0.093019 0.361559 Hg\n0.750000 0.593019 0.138441 Hg\n0.750000 0.906981 0.638441 Hg\n0.250000 0.406981 0.861559 Hg\n0.250000 0.617794 0.655066 C\n0.750000 0.382206 0.344934 C\n0.250000 0.882206 0.155066 C\n0.750000 0.117794 0.844934 C\n0.250000 0.043583 0.145173 S\n0.750000 0.956417 0.854827 S\n0.750000 0.543583 0.354827 S\n0.250000 0.456417 0.645173 S\n0.250000 0.732794 0.654252 N\n0.750000 0.267206 0.345748 N\n0.750000 0.232794 0.845748 N\n0.250000 0.767206 0.154252 N\n0.250000 0.125814 0.577797 Cl\n0.250000 0.374186 0.077797 Cl\n0.750000 0.625814 0.922203 Cl\n0.750000 0.874186 0.422203 Cl\n",
"nsites": 20,
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"density_atomic": 0.0404496738108822,
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"formula_full": "Hg4 C4 S4 N4 Cl4",
"formula_reduced": "HgCSNCl",
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"updated_at": "2021-11-28T01:35:01.834000Z",
"spacegroup": 62
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{
"id": "mp-1097051",
"created_at": "2022-09-04T14:40:55.597337Z",
"structure_string": "Ta2 Re1 Ni1\n1.0\n-4.615144 6.360453 9.009220\n4.615144 -6.360453 9.009220\n4.615144 6.360453 -9.009220\nTa Re Ni\n2 1 1\ndirect\n0.000000 0.253300 0.253300 Ta\n0.000000 0.746700 0.746700 Ta\n0.000000 0.500000 0.500000 Re\n0.000000 0.000000 0.000000 Ni\n",
"nsites": 4,
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"elements": [
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"density": 0.9525141446439603,
"density_atomic": 0.00378128579911859,
"volume": 1057.8412245200805,
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"formula_full": "Ta2 Re1 Ni1",
"formula_reduced": "Ta2ReNi",
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"energy": -24.65247697,
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{
"id": "mp-866692",
"created_at": "2022-09-04T14:40:25.880734Z",
"structure_string": "La6 Mn2 Al2 S14\n1.0\n5.124084 -8.875173 0.000000\n5.124084 8.875173 0.000000\n0.000000 0.000000 6.031775\nLa Mn Al S\n6 2 2 14\ndirect\n0.139968 0.374705 0.234584 La\n0.860032 0.625295 0.734584 La\n0.625295 0.765263 0.234584 La\n0.234737 0.860032 0.234584 La\n0.765263 0.139968 0.734584 La\n0.374705 0.234737 0.734584 La\n0.000000 0.000000 0.994934 Mn\n0.000000 0.000000 0.494934 Mn\n0.333333 0.666667 0.654998 Al\n0.666667 0.333333 0.154998 Al\n0.333333 0.666667 0.024429 S\n0.666667 0.333333 0.524429 S\n0.088862 0.235542 0.758703 S\n0.911138 0.764458 0.258703 S\n0.764458 0.853320 0.758703 S\n0.146680 0.911138 0.758703 S\n0.853320 0.088862 0.258703 S\n0.235542 0.146680 0.258703 S\n0.418576 0.519901 0.509286 S\n0.581424 0.480099 0.009286 S\n0.480099 0.898675 0.509286 S\n0.101325 0.581424 0.509286 S\n0.898675 0.418576 0.009286 S\n0.519901 0.101325 0.009286 S\n",
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"volume": 548.615655334857,
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"formula_full": "La6 Mn2 Al2 S14",
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},
{
"id": "mp-1046084",
"created_at": "2022-09-04T14:40:26.122062Z",
"structure_string": "Mg4 Ni4 O8\n1.0\n2.892172 -0.312002 0.658421\n0.758467 7.970743 0.304203\n-0.213928 -0.169775 8.320930\nMg Ni O\n4 4 8\ndirect\n0.380682 0.072320 0.278666 Mg\n0.617315 0.907628 0.749683 Mg\n0.145885 0.722342 0.134124 Mg\n0.850064 0.257462 0.894084 Mg\n0.461682 0.243265 0.591529 Ni\n0.082203 0.391051 0.231441 Ni\n0.912825 0.588790 0.796770 Ni\n0.533730 0.737032 0.436619 Ni\n0.961998 0.737990 0.593580 O\n0.409870 0.395773 0.786979 O\n0.585852 0.584179 0.241302 O\n0.033219 0.241564 0.434511 O\n0.115326 0.070342 0.757745 O\n0.637772 0.255240 0.126629 O\n0.882768 0.909580 0.270511 O\n0.357082 0.724781 0.901444 O\n",
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],
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"formula_full": "Mg4 Ni4 O8",
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{
"id": "mp-1177950",
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"structure_string": "Li4 Fe2 Cu2 O8\n1.0\n5.131184 -0.229970 0.000000\n2.038884 4.714362 0.000000\n0.000000 0.000000 5.829087\nLi Fe Cu O\n4 2 2 8\ndirect\n0.000000 0.500000 0.250013 Li\n0.500000 0.000000 0.749987 Li\n0.500000 0.500000 0.000014 Li\n0.000000 0.000000 0.499986 Li\n0.500001 0.500002 0.500012 Fe\n0.000002 0.000001 0.999995 Fe\n0.500000 0.000000 0.249987 Cu\n0.000000 0.499999 0.750001 Cu\n0.271178 0.771183 0.249998 O\n0.771205 0.271199 0.750003 O\n0.728821 0.228816 0.249999 O\n0.228794 0.728801 0.750003 O\n0.235917 0.235952 0.999980 O\n0.735952 0.735912 0.500021 O\n0.764083 0.764048 0.999980 O\n0.264048 0.264088 0.500021 O\n",
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{
"id": "mp-757166",
"created_at": "2022-09-04T14:40:26.132293Z",
"structure_string": "Li6 Mn2 Sb8 O24\n1.0\n-0.002258 2.998543 -4.375382\n0.625269 6.341087 4.352043\n11.169959 -0.099422 -0.062327\nLi Mn Sb O\n6 2 8 24\ndirect\n0.499716 0.782831 0.528364 Li\n0.499712 0.782843 0.028382 Li\n0.000431 0.783750 0.783850 Li\n0.000434 0.783748 0.283845 Li\n0.499234 0.280368 0.030797 Li\n0.499241 0.280365 0.530810 Li\n0.000350 0.276340 0.780590 Mn\n0.000295 0.276371 0.280544 Mn\n0.999670 0.990195 0.999141 Sb\n0.999698 0.990174 0.499110 Sb\n0.500104 0.502913 0.743457 Sb\n0.500071 0.502903 0.243487 Sb\n0.998001 0.501116 0.995450 Sb\n0.997974 0.501064 0.495385 Sb\n0.502066 0.989669 0.744696 Sb\n0.502031 0.989664 0.244725 Sb\n0.299554 0.418282 0.391456 O\n0.299497 0.418284 0.891416 O\n0.132606 0.744220 0.482298 O\n0.132636 0.744253 0.982289 O\n0.323284 0.047993 0.582876 O\n0.323323 0.047989 0.082895 O\n0.198804 0.420406 0.643001 O\n0.198876 0.420402 0.143037 O\n0.805172 0.914435 0.647514 O\n0.805113 0.914421 0.147565 O\n0.365111 0.744840 0.731811 O\n0.365167 0.744827 0.231803 O\n0.621306 0.242513 0.730235 O\n0.621218 0.242545 0.230227 O\n0.178605 0.041071 0.833008 O\n0.178600 0.041032 0.333036 O\n0.829826 0.544220 0.827484 O\n0.829796 0.544279 0.327468 O\n0.699690 0.915152 0.894695 O\n0.699697 0.915180 0.394688 O\n0.875820 0.241722 0.980244 O\n0.875774 0.241726 0.480272 O\n0.670731 0.547545 0.078636 O\n0.670761 0.547549 0.578610 O\n",
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{
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"structure_string": "V4 Ag4 O12\n1.0\n5.013451 5.302996 0.000000\n-5.013451 5.302996 0.000000\n0.000000 0.954128 5.520105\nV Ag O\n4 4 12\ndirect\n0.714829 0.887110 0.285494 V\n0.887110 0.714829 0.785494 V\n0.285171 0.112890 0.714506 V\n0.112890 0.285171 0.214506 V\n0.218693 0.781307 0.250000 Ag\n0.410762 0.589238 0.750000 Ag\n0.589238 0.410762 0.250000 Ag\n0.781307 0.218693 0.750000 Ag\n0.904649 0.362179 0.335111 O\n0.197470 0.096318 0.426063 O\n0.802530 0.903682 0.573937 O\n0.096318 0.197470 0.926063 O\n0.542387 0.733495 0.329718 O\n0.457613 0.266505 0.670282 O\n0.733495 0.542387 0.829718 O\n0.095351 0.637821 0.664889 O\n0.266505 0.457613 0.170282 O\n0.637821 0.095351 0.164889 O\n0.903682 0.802530 0.073937 O\n0.362179 0.904649 0.835111 O\n",
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{
"id": "mp-755589",
"created_at": "2022-09-04T14:40:26.234696Z",
"structure_string": "Mn6 O2 F10\n1.0\n3.236542 0.000000 0.000000\n0.000000 4.922854 0.000000\n0.000000 0.000000 14.706014\nMn O F\n6 2 10\ndirect\n0.000000 0.773375 0.005883 Mn\n0.000000 0.725838 0.333194 Mn\n0.000000 0.781561 0.658276 Mn\n0.500000 0.218439 0.158276 Mn\n0.500000 0.226625 0.505883 Mn\n0.500000 0.274162 0.833194 Mn\n0.500000 0.949486 0.599909 O\n0.000000 0.050514 0.099909 O\n0.500000 0.932300 0.271682 F\n0.500000 0.957743 0.934488 F\n0.000000 0.067700 0.771682 F\n0.000000 0.042257 0.434488 F\n0.000000 0.421001 0.227547 F\n0.000000 0.436335 0.565884 F\n0.000000 0.475526 0.903136 F\n0.500000 0.563665 0.065884 F\n0.500000 0.524474 0.403136 F\n0.500000 0.578999 0.727547 F\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Mn",
"O",
"F"
],
"chemical_system": "F-Mn-O",
"density": 3.9092092508045835,
"density_atomic": 0.07682088871045746,
"volume": 234.31127004847704,
"volume_molar": 7.839196943812781,
"formula_full": "Mn6 O2 F10",
"formula_reduced": "Mn3OF5",
"formula_anonymous": "AB3C5",
"energy": -133.04126144,
"energy_per_atom": -7.391181191111111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -117.03926144,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 28.001641,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:55.097000Z",
"spacegroup": 31
},
{
"id": "mp-977397",
"created_at": "2022-09-04T14:40:26.260694Z",
"structure_string": "Tb1 Cd1 Pd2\n1.0\n0.000000 3.405317 3.405317\n3.405317 0.000000 3.405317\n3.405317 3.405317 0.000000\nTb Cd Pd\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Tb\n0.500000 0.500000 0.500000 Cd\n0.250000 0.250000 0.250000 Pd\n0.750000 0.750000 0.750000 Pd\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Tb",
"Cd",
"Pd"
],
"chemical_system": "Cd-Pd-Tb",
"density": 10.18005289322899,
"density_atomic": 0.050647423393113816,
"volume": 78.97736413860399,
"volume_molar": 11.890320092411235,
"formula_full": "Tb1 Cd1 Pd2",
"formula_reduced": "TbCdPd2",
"formula_anonymous": "ABC2",
"energy": -18.82093406,
"energy_per_atom": -4.705233515,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -18.82093406,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0023055,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:49.831000Z",
"spacegroup": 225
}
]
}