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{
"id": "mp-557604",
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{
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{
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"structure_string": "H4 C2 O6\n1.0\n3.356068 -3.361622 0.000000\n3.356068 3.361622 0.000000\n0.000000 0.000000 6.583365\nH C O\n4 2 6\ndirect\n0.666698 0.666698 0.541709 H\n0.666698 0.666698 0.958291 H\n0.333302 0.333302 0.041709 H\n0.333302 0.333302 0.458291 H\n0.647571 0.647571 0.250000 C\n0.352429 0.352429 0.750000 C\n0.459049 0.459049 0.250000 O\n0.540951 0.540951 0.750000 O\n0.755466 0.755466 0.416161 O\n0.755466 0.755466 0.083839 O\n0.244534 0.244534 0.916161 O\n0.244534 0.244534 0.583839 O\n",
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{
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{
"id": "mp-1196752",
"created_at": "2022-09-04T14:42:16.649471Z",
"structure_string": "Na4 B8 O34\n1.0\n6.645206 4.839928 -1.269323\n6.645206 -4.839928 -1.269323\n-1.099179 0.000000 -12.878880\nNa B O\n4 8 34\ndirect\n0.599168 0.593526 0.548946 Na\n0.406474 0.400832 0.951054 Na\n0.400832 0.406474 0.451054 Na\n0.593526 0.599168 0.048946 Na\n0.001330 0.996063 0.356191 B\n0.003937 0.998670 0.143809 B\n0.998670 0.003937 0.643809 B\n0.996063 0.001330 0.856191 B\n0.798182 0.189606 0.497460 B\n0.810394 0.201818 0.002540 B\n0.201818 0.810394 0.502540 B\n0.189606 0.798182 0.997460 B\n0.863115 0.110270 0.403712 O\n0.889730 0.136885 0.096288 O\n0.136885 0.889730 0.596288 O\n0.110270 0.863115 0.903712 O\n0.670292 0.334796 0.496136 O\n0.665204 0.329708 0.003864 O\n0.329708 0.665204 0.503864 O\n0.334796 0.670292 0.996136 O\n0.009979 0.990021 0.250000 O\n0.990021 0.009979 0.750000 O\n0.864836 0.113887 0.592659 O\n0.886113 0.135164 0.907341 O\n0.135164 0.886113 0.407341 O\n0.113887 0.864836 0.092659 O\n0.574777 0.463201 0.302538 O\n0.536799 0.425223 0.197462 O\n0.425223 0.536799 0.697462 O\n0.463201 0.574777 0.802538 O\n0.894748 0.690009 0.687357 O\n0.309991 0.105252 0.812643 O\n0.105252 0.309991 0.312643 O\n0.690009 0.894748 0.187357 O\n0.770698 0.761691 0.634979 O\n0.238309 0.229302 0.865021 O\n0.229302 0.238309 0.365021 O\n0.761691 0.770698 0.134979 O\n0.970727 0.559937 0.467745 O\n0.440063 0.029273 0.032255 O\n0.029273 0.440063 0.532255 O\n0.559937 0.970727 0.967745 O\n0.685162 0.314838 0.250000 O\n0.314838 0.685162 0.750000 O\n0.281384 0.718616 0.250000 O\n0.718616 0.281384 0.750000 O\n",
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{
"id": "mp-16904",
"created_at": "2022-09-04T14:42:16.658646Z",
"structure_string": "Ba8 Cd4 Te12\n1.0\n4.819325 0.000000 0.000000\n0.000000 10.011144 0.000000\n0.000000 0.000000 19.381728\nBa Cd Te\n8 4 12\ndirect\n0.250000 0.253450 0.537049 Ba\n0.750000 0.746550 0.462951 Ba\n0.250000 0.753450 0.962951 Ba\n0.750000 0.246550 0.037049 Ba\n0.250000 0.426363 0.285439 Ba\n0.750000 0.573637 0.714561 Ba\n0.250000 0.926363 0.214561 Ba\n0.750000 0.073637 0.785439 Ba\n0.750000 0.130477 0.364082 Cd\n0.250000 0.369523 0.864082 Cd\n0.750000 0.630477 0.135918 Cd\n0.250000 0.869523 0.635918 Cd\n0.250000 0.113208 0.928267 Te\n0.750000 0.886792 0.071733 Te\n0.250000 0.613208 0.571733 Te\n0.750000 0.386792 0.428267 Te\n0.250000 0.988261 0.403200 Te\n0.750000 0.511739 0.903200 Te\n0.250000 0.488261 0.096800 Te\n0.750000 0.011739 0.596800 Te\n0.750000 0.192173 0.220277 Te\n0.250000 0.807827 0.779723 Te\n0.750000 0.692173 0.279723 Te\n0.250000 0.307827 0.720277 Te\n",
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{
"id": "mp-733849",
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"structure_string": "Li12 P12 H12 O42\n1.0\n6.250469 -7.980157 0.000000\n6.250469 7.980157 0.000000\n-3.938032 0.000000 9.340406\nLi P H O\n12 12 12 42\ndirect\n0.192539 0.807461 0.500000 Li\n0.500000 0.192539 0.807461 Li\n0.807461 0.500000 0.192539 Li\n0.500000 0.807461 0.192539 Li\n0.192539 0.500000 0.807461 Li\n0.807461 0.192539 0.500000 Li\n0.239640 0.797900 0.239640 Li\n0.239640 0.239640 0.797900 Li\n0.797900 0.239640 0.239640 Li\n0.760360 0.202100 0.760360 Li\n0.760360 0.760360 0.202100 Li\n0.202100 0.760360 0.760360 Li\n0.484124 0.110990 0.296727 P\n0.296727 0.484124 0.110990 P\n0.110990 0.296727 0.484124 P\n0.296727 0.110990 0.484124 P\n0.484124 0.296727 0.110990 P\n0.110990 0.484124 0.296727 P\n0.515876 0.889010 0.703273 P\n0.703273 0.515876 0.889010 P\n0.889010 0.703273 0.515876 P\n0.703273 0.889010 0.515876 P\n0.515876 0.703273 0.889010 P\n0.889010 0.515876 0.703273 P\n0.075149 0.712991 0.978648 H\n0.978648 0.075149 0.712991 H\n0.712991 0.978648 0.075149 H\n0.978648 0.712991 0.075149 H\n0.075149 0.978648 0.712991 H\n0.712991 0.075149 0.978648 H\n0.924851 0.287009 0.021352 H\n0.021352 0.924851 0.287009 H\n0.287009 0.021352 0.924851 H\n0.021352 0.287009 0.924851 H\n0.924851 0.021352 0.287009 H\n0.287009 0.924851 0.021352 H\n0.404447 0.954610 0.218194 O\n0.218194 0.404447 0.954610 O\n0.954610 0.218194 0.404447 O\n0.218194 0.954610 0.404447 O\n0.404447 0.218194 0.954610 O\n0.954610 0.404447 0.218194 O\n0.595553 0.045390 0.781806 O\n0.781806 0.595553 0.045390 O\n0.045390 0.781806 0.595553 O\n0.781806 0.045390 0.595553 O\n0.595553 0.781806 0.045390 O\n0.045390 0.595553 0.781806 O\n0.338974 0.159065 0.644122 O\n0.644122 0.338974 0.159065 O\n0.159065 0.644122 0.338974 O\n0.644122 0.159065 0.338974 O\n0.338974 0.644122 0.159065 O\n0.159065 0.338974 0.644122 O\n0.661026 0.840935 0.355878 O\n0.355878 0.661026 0.840935 O\n0.840935 0.355878 0.661026 O\n0.355878 0.840935 0.661026 O\n0.661026 0.355878 0.840935 O\n0.840935 0.661026 0.355878 O\n0.439175 0.161429 0.439175 O\n0.439175 0.439175 0.161429 O\n0.161429 0.439175 0.439175 O\n0.560825 0.838571 0.560825 O\n0.560825 0.560825 0.838571 O\n0.838571 0.560825 0.560825 O\n0.796558 0.580650 0.796558 O\n0.796558 0.796558 0.580650 O\n0.580650 0.796558 0.796558 O\n0.203442 0.419350 0.203442 O\n0.203442 0.203442 0.419350 O\n0.419350 0.203442 0.203442 O\n0.075229 0.759972 0.075229 O\n0.075229 0.075229 0.759972 O\n0.759972 0.075229 0.075229 O\n0.924771 0.240028 0.924771 O\n0.924771 0.924771 0.240028 O\n0.240028 0.924771 0.924771 O\n",
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{
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"structure_string": "Rb2 P2 H4 O8\n1.0\n-3.814993 3.814993 3.740314\n3.814993 -3.814993 3.740314\n3.814993 3.814993 -3.740314\nRb P H O\n2 2 4 8\ndirect\n0.750000 0.250000 0.500000 Rb\n0.500000 0.500000 0.000000 Rb\n0.250000 0.750000 0.500000 P\n0.000000 0.000000 0.000000 P\n0.125000 0.740133 0.115133 H\n0.625000 0.009867 0.884867 H\n0.259867 0.375000 0.384867 H\n0.990133 0.875000 0.615133 H\n0.276209 0.727503 0.267603 O\n0.973791 0.741395 0.951295 O\n0.459900 0.008605 0.732397 O\n0.790100 0.022497 0.048705 O\n0.272497 0.540100 0.548705 O\n0.977503 0.026209 0.767603 O\n0.991395 0.723791 0.451295 O\n0.258605 0.209900 0.232397 O\n",
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{
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{
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"created_at": "2022-09-04T14:42:16.687767Z",
"structure_string": "Li4 Mn5 Ni1 O12\n1.0\n4.445862 2.561442 0.000000\n-4.445862 2.561442 0.000000\n0.000000 0.096428 10.251625\nLi Mn Ni O\n4 5 1 12\ndirect\n0.333986 0.838689 0.751478 Li\n0.161311 0.666014 0.248522 Li\n0.838689 0.333986 0.751478 Li\n0.666014 0.161311 0.248522 Li\n0.163590 0.836410 0.500000 Mn\n0.337043 0.662957 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.662957 0.337043 0.000000 Mn\n0.836410 0.163590 0.500000 Mn\n0.000000 0.000000 0.000000 Ni\n0.004763 0.642663 0.895554 O\n0.357337 0.995237 0.104446 O\n0.156416 0.519205 0.608396 O\n0.480795 0.843584 0.391604 O\n0.351569 0.351569 0.901875 O\n0.174229 0.174229 0.405917 O\n0.648431 0.648431 0.098125 O\n0.825771 0.825771 0.594083 O\n0.519205 0.156416 0.608396 O\n0.843584 0.480795 0.391604 O\n0.995237 0.357337 0.104446 O\n0.642663 0.004763 0.895554 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
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"Mn",
"Ni",
"O"
],
"chemical_system": "Li-Mn-Ni-O",
"density": 3.9338816030701915,
"density_atomic": 0.0942235513904269,
"volume": 233.48727229395428,
"volume_molar": 6.391332815557458,
"formula_full": "Li4 Mn5 Ni1 O12",
"formula_reduced": "Li4Mn5NiO12",
"formula_anonymous": "AB4C5D12",
"energy": -161.21376647,
"energy_per_atom": -7.327898475909091,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -142.08876647,
"band_gap": 0.0154,
"is_gap_direct": false,
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"total_magnetization": 19.0042301,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:44.378000Z",
"spacegroup": 12
},
{
"id": "mp-1016661",
"created_at": "2022-09-04T14:42:16.690239Z",
"structure_string": "Mg12 Ga2 Mo2\n1.0\n4.933676 0.000000 0.000000\n0.000000 5.871957 0.000000\n0.000000 0.000000 10.844190\nMg Ga Mo\n12 2 2\ndirect\n0.500000 0.248439 0.421387 Mg\n0.500000 0.751561 0.421387 Mg\n0.000000 0.760110 0.084280 Mg\n0.000000 0.239890 0.084280 Mg\n0.000000 0.000000 0.321031 Mg\n0.000000 0.500000 0.325371 Mg\n0.500000 0.748439 0.921387 Mg\n0.500000 0.251561 0.921387 Mg\n0.000000 0.260110 0.584280 Mg\n0.000000 0.739890 0.584280 Mg\n0.000000 0.500000 0.821031 Mg\n0.000000 0.000000 0.825371 Mg\n0.500000 0.500000 0.168648 Ga\n0.500000 0.000000 0.668648 Ga\n0.500000 0.000000 0.173612 Mo\n0.500000 0.500000 0.673612 Mo\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mg",
"Ga",
"Mo"
],
"chemical_system": "Ga-Mg-Mo",
"density": 3.292886596167545,
"density_atomic": 0.050929495290593714,
"volume": 314.1597989280502,
"volume_molar": 11.824465814237596,
"formula_full": "Mg12 Ga2 Mo2",
"formula_reduced": "Mg6GaMo",
"formula_anonymous": "ABC6",
"energy": -44.5722708,
"energy_per_atom": -2.785766925,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -44.5722708,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.8666594,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:43.784000Z",
"spacegroup": 38
},
{
"id": "mp-1217091",
"created_at": "2022-09-04T14:42:16.696556Z",
"structure_string": "Ti3 Nb1\n1.0\n1.620722 -2.404651 0.000000\n1.620722 2.404651 0.000000\n0.000000 0.000000 9.069130\nTi Nb\n3 1\ndirect\n0.191556 0.808444 0.000000 Ti\n0.799956 0.200044 0.751978 Ti\n0.799956 0.200044 0.248022 Ti\n0.208533 0.791467 0.500000 Nb\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Ti",
"Nb"
],
"chemical_system": "Nb-Ti",
"density": 5.555684700792092,
"density_atomic": 0.05658532143548422,
"volume": 70.68971066216531,
"volume_molar": 10.642584697280808,
"formula_full": "Ti3 Nb1",
"formula_reduced": "Ti3Nb",
"formula_anonymous": "AB3",
"energy": -33.56608627,
"energy_per_atom": -8.3915215675,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -33.56608627,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0319281,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:41.850000Z",
"spacegroup": 38
}
]
}