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{
"id": "mp-1196256",
"created_at": "2022-09-04T14:39:46.578472Z",
"structure_string": "Cs2 Zn5 P6 H14 O28\n1.0\n8.015138 -0.079168 -3.141506\n-2.984749 8.840339 -3.603991\n0.010110 -0.005896 10.018728\nCs Zn P H O\n2 5 6 14 28\ndirect\n0.014157 0.500337 0.743609 Cs\n0.985843 0.499663 0.256391 Cs\n0.556872 0.165757 0.726583 Zn\n0.443128 0.834243 0.273417 Zn\n0.074116 0.164163 0.926833 Zn\n0.925884 0.835837 0.073167 Zn\n0.500000 0.500000 0.500000 Zn\n0.733681 0.054476 0.966822 P\n0.266319 0.945524 0.033178 P\n0.629420 0.514433 0.867103 P\n0.370580 0.485567 0.132897 P\n0.810514 0.057568 0.570095 P\n0.189486 0.942432 0.429905 P\n0.701670 0.773849 0.550987 H\n0.298330 0.226151 0.449013 H\n0.736911 0.778711 0.719325 H\n0.263089 0.221289 0.280675 H\n0.395006 0.645790 0.708227 H\n0.604994 0.354210 0.291773 H\n0.376039 0.726279 0.596275 H\n0.623961 0.273721 0.403725 H\n0.632672 0.061176 0.145358 H\n0.367328 0.938824 0.854642 H\n0.459874 0.614253 0.970964 H\n0.540126 0.385747 0.029036 H\n0.925408 0.064672 0.405524 H\n0.074592 0.935328 0.594476 H\n0.766572 0.900692 0.930742 O\n0.233428 0.099308 0.069258 O\n0.883925 0.179582 0.991425 O\n0.116075 0.820418 0.008575 O\n0.553450 0.028734 0.830549 O\n0.446550 0.971266 0.169451 O\n0.726445 0.122108 0.134710 O\n0.273555 0.877892 0.865290 O\n0.584788 0.367789 0.887417 O\n0.415212 0.632211 0.112583 O\n0.626121 0.478197 0.705373 O\n0.373879 0.521803 0.294627 O\n0.806782 0.624282 0.013169 O\n0.193218 0.375718 0.986831 O\n0.477513 0.589100 0.869992 O\n0.522487 0.410900 0.130008 O\n0.674884 0.896225 0.457947 O\n0.325116 0.103775 0.542053 O\n0.973850 0.043907 0.692274 O\n0.026150 0.956093 0.307726 O\n0.737021 0.174793 0.650101 O\n0.262979 0.825207 0.349899 O\n0.872979 0.126059 0.469584 O\n0.127021 0.873941 0.530416 O\n0.712418 0.710548 0.609048 O\n0.287582 0.289452 0.390952 O\n0.348534 0.627302 0.594758 O\n0.651466 0.372698 0.405242 O\n",
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"spacegroup": 2
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{
"id": "mp-1192836",
"created_at": "2022-09-04T14:39:06.680166Z",
"structure_string": "Er8 Zn10 Ge12\n1.0\n2.115329 -9.322271 0.000000\n2.115329 9.322271 0.000000\n0.000000 0.000000 15.266735\nEr Zn Ge\n8 10 12\ndirect\n0.017843 0.982157 0.763554 Er\n0.982157 0.017843 0.263554 Er\n0.174722 0.825278 0.318718 Er\n0.825278 0.174722 0.818718 Er\n0.167153 0.832847 0.959878 Er\n0.832847 0.167153 0.459878 Er\n0.032691 0.967309 0.499837 Er\n0.967309 0.032691 0.999837 Er\n0.344464 0.655536 0.990404 Zn\n0.655536 0.344464 0.490404 Zn\n0.300775 0.699225 0.639413 Zn\n0.699225 0.300775 0.139413 Zn\n0.650364 0.349636 0.782304 Zn\n0.349636 0.650364 0.282304 Zn\n0.151895 0.848105 0.636477 Zn\n0.848105 0.151895 0.136477 Zn\n0.434784 0.565216 0.579013 Zn\n0.565216 0.434784 0.079013 Zn\n0.228816 0.771184 0.497610 Ge\n0.771184 0.228816 0.997610 Ge\n0.430752 0.569248 0.856373 Ge\n0.569248 0.430752 0.356373 Ge\n0.223559 0.776441 0.778333 Ge\n0.776441 0.223559 0.278333 Ge\n0.559903 0.440097 0.909090 Ge\n0.440097 0.559903 0.409090 Ge\n0.566938 0.433062 0.634250 Ge\n0.433062 0.566938 0.134250 Ge\n0.112749 0.887251 0.146121 Ge\n0.887251 0.112749 0.646121 Ge\n",
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"formula_full": "Er8 Zn10 Ge12",
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{
"id": "mp-553243",
"created_at": "2022-09-04T14:39:31.431991Z",
"structure_string": "Y1 Bi2 Br1 O4\n1.0\n3.919674 0.000000 0.000000\n0.000000 3.919674 0.000000\n0.000000 0.000000 9.341703\nY Bi Br O\n1 2 1 4\ndirect\n0.000000 0.000000 0.000000 Y\n0.500000 0.500000 0.731339 Bi\n0.500000 0.500000 0.268661 Bi\n0.000000 0.000000 0.500000 Br\n0.500000 0.000000 0.851265 O\n0.000000 0.500000 0.148735 O\n0.500000 0.000000 0.148735 O\n0.000000 0.500000 0.851265 O\n",
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{
"id": "mp-562541",
"created_at": "2022-09-04T14:39:37.128486Z",
"structure_string": "Cs8 Na12 Tl4 O16\n1.0\n10.337369 0.000000 0.000000\n0.000000 6.505986 0.000000\n0.000000 4.514508 11.973037\nCs Na Tl O\n8 12 4 16\ndirect\n0.728899 0.285015 0.608430 Cs\n0.228899 0.714985 0.891570 Cs\n0.271101 0.714985 0.391570 Cs\n0.001661 0.721518 0.134621 Cs\n0.771101 0.285015 0.108430 Cs\n0.998339 0.278482 0.865379 Cs\n0.498339 0.721518 0.634621 Cs\n0.501661 0.278482 0.365379 Cs\n0.744090 0.612050 0.801211 Na\n0.974021 0.912888 0.706030 Na\n0.525979 0.912888 0.206030 Na\n0.255910 0.387950 0.198789 Na\n0.991580 0.360169 0.431559 Na\n0.244090 0.387950 0.698789 Na\n0.508420 0.360169 0.931559 Na\n0.474021 0.087112 0.793970 Na\n0.491580 0.639831 0.068441 Na\n0.025979 0.087112 0.293970 Na\n0.008420 0.639831 0.568441 Na\n0.755910 0.612050 0.301211 Na\n0.280741 0.099326 0.063375 Tl\n0.219259 0.099326 0.563375 Tl\n0.719259 0.900674 0.936625 Tl\n0.780741 0.900674 0.436625 Tl\n0.309436 0.222727 0.881051 O\n0.190564 0.222727 0.381051 O\n0.809436 0.777273 0.618949 O\n0.097784 0.222670 0.108167 O\n0.322369 0.750880 0.156070 O\n0.902216 0.777330 0.891833 O\n0.597784 0.777330 0.391833 O\n0.177631 0.750880 0.656070 O\n0.677631 0.249120 0.843930 O\n0.058814 0.266904 0.623232 O\n0.441186 0.266904 0.123232 O\n0.822369 0.249120 0.343930 O\n0.690564 0.777273 0.118949 O\n0.941186 0.733096 0.376768 O\n0.402216 0.222670 0.608167 O\n0.558814 0.733096 0.876768 O\n",
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{
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"created_at": "2022-09-04T14:39:24.993522Z",
"structure_string": "Ti3 Co3 Si3\n1.0\n3.012696 -5.218143 0.000000\n3.012696 5.218143 0.000000\n0.000000 0.000000 3.710751\nTi Co Si\n3 3 3\ndirect\n0.564329 0.564329 0.500000 Ti\n0.435671 0.000000 0.500000 Ti\n0.000000 0.435671 0.500000 Ti\n0.757133 0.000000 0.000000 Co\n0.000000 0.757133 0.000000 Co\n0.242867 0.242867 0.000000 Co\n0.000000 0.000000 0.500000 Si\n0.666667 0.333333 0.000000 Si\n0.333333 0.666667 0.000000 Si\n",
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"formula_full": "Ti3 Co3 Si3",
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{
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{
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"structure_string": "Bi4 S2 O4\n1.0\n3.875121 0.000000 0.000000\n0.000000 3.908666 0.000000\n0.000000 0.000000 12.095819\nBi S O\n4 2 4\ndirect\n0.500000 0.419766 0.856347 Bi\n0.500000 0.580234 0.143653 Bi\n0.000000 0.919766 0.643653 Bi\n0.000000 0.080234 0.356347 Bi\n0.000000 0.000000 0.000000 S\n0.500000 0.500000 0.500000 S\n0.000000 0.440602 0.749255 O\n0.000000 0.559398 0.250745 O\n0.500000 0.940602 0.750745 O\n0.500000 0.059398 0.249255 O\n",
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{
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"formation_energy_per_atom": null,
"energy_uncorrected": -37.60498569,
"band_gap": 0.0,
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"total_magnetization": 0.2494029,
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"updated_at": "2021-11-28T01:34:23.634000Z",
"spacegroup": 166
},
{
"id": "mp-573030",
"created_at": "2022-09-04T14:39:35.753511Z",
"structure_string": "Cs4 Li2 Nb2 S8\n1.0\n7.027654 0.000000 0.000000\n-0.172827 7.455615 0.000000\n-0.447487 -1.227678 9.878537\nCs Li Nb S\n4 2 2 8\ndirect\n0.301443 0.754138 0.006262 Cs\n0.129142 0.201371 0.656876 Cs\n0.870858 0.798629 0.343124 Cs\n0.698557 0.245862 0.993738 Cs\n0.403479 0.677482 0.571485 Li\n0.596521 0.322518 0.428515 Li\n0.783387 0.707690 0.749941 Nb\n0.216613 0.292310 0.250059 Nb\n0.378854 0.062801 0.330534 S\n0.394894 0.553170 0.325179 S\n0.801564 0.747559 0.981099 S\n0.916201 0.299577 0.331236 S\n0.083799 0.700423 0.668764 S\n0.605106 0.446830 0.674821 S\n0.621146 0.937199 0.669466 S\n0.198436 0.252441 0.018901 S\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Cs",
"Li",
"Nb",
"S"
],
"chemical_system": "Cs-Li-Nb-S",
"density": 3.169185941430116,
"density_atomic": 0.030912455710149583,
"volume": 517.5907132718243,
"volume_molar": 19.481275821198288,
"formula_full": "Cs4 Li2 Nb2 S8",
"formula_reduced": "Cs2LiNbS4",
"formula_anonymous": "ABC2D4",
"energy": -84.62345794,
"energy_per_atom": -5.28896612125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -80.59945794,
"band_gap": 2.4582,
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"is_magnetic": false,
"total_magnetization": 0.0031525,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:23.631000Z",
"spacegroup": 2
},
{
"id": "mp-1186838",
"created_at": "2022-09-04T14:39:28.369585Z",
"structure_string": "Rb3 Er1\n1.0\n0.000000 5.104783 5.104783\n5.104783 0.000000 5.104783\n5.104784 5.104783 0.000000\nRb Er\n3 1\ndirect\n0.250000 0.250000 0.250000 Rb\n0.750000 0.750000 0.750000 Rb\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Er\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Rb",
"Er"
],
"chemical_system": "Er-Rb",
"density": 2.6442780831219705,
"density_atomic": 0.015034815296940734,
"volume": 266.0491612965751,
"volume_molar": 40.05463746019798,
"formula_full": "Rb3 Er1",
"formula_reduced": "Rb3Er",
"formula_anonymous": "AB3",
"energy": -4.97721498,
"energy_per_atom": -1.244303745,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -4.97721498,
"band_gap": 0.0,
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"total_magnetization": 0.1179364,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:23.631000Z",
"spacegroup": 225
}
]
}