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{
"id": "mp-1209158",
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"structure_string": "Rb4 S4 O8\n1.0\n0.000000 -6.460273 0.000000\n-8.171142 0.000000 0.000000\n0.000000 0.000000 -7.465101\nRb S O\n4 4 8\ndirect\n0.750000 0.857165 0.357839 Rb\n0.250000 0.142835 0.642161 Rb\n0.250000 0.642835 0.857839 Rb\n0.750000 0.357165 0.142161 Rb\n0.750000 0.894791 0.848857 S\n0.250000 0.105209 0.151143 S\n0.250000 0.605209 0.348857 S\n0.750000 0.394791 0.651143 S\n0.945666 0.889303 0.733939 O\n0.054334 0.110697 0.266061 O\n0.054334 0.610697 0.233939 O\n0.445666 0.110697 0.266061 O\n0.945666 0.389303 0.766061 O\n0.554334 0.889303 0.733939 O\n0.554334 0.389303 0.766061 O\n0.445666 0.610697 0.233939 O\n",
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{
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"structure_string": "Na2 Nb2 O6\n1.0\n5.533985 -2.712587 0.000000\n5.533985 2.712587 0.000000\n4.204360 0.000000 4.506271\nNa Nb O\n2 2 6\ndirect\n0.641744 0.641744 0.641744 Na\n0.358256 0.358256 0.358256 Na\n0.851762 0.851762 0.851762 Nb\n0.148238 0.148238 0.148238 Nb\n0.814106 0.030785 0.439002 O\n0.439002 0.814106 0.030785 O\n0.030785 0.439002 0.814106 O\n0.185894 0.969215 0.560998 O\n0.560998 0.185894 0.969215 O\n0.969215 0.560998 0.185894 O\n",
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{
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"structure_string": "Li8 Si4 Ni4 O16\n1.0\n4.976476 0.000000 0.000000\n0.000000 6.361397 0.000000\n0.000000 0.321566 10.857483\nLi Si Ni O\n8 4 4 16\ndirect\n0.193185 0.506709 0.585218 Li\n0.306815 0.506709 0.085218 Li\n0.196489 0.262822 0.828333 Li\n0.303511 0.262822 0.328333 Li\n0.696489 0.737178 0.671667 Li\n0.803511 0.737178 0.171667 Li\n0.693185 0.493291 0.914782 Li\n0.806815 0.493291 0.414782 Li\n0.693108 0.262197 0.666370 Si\n0.806892 0.262197 0.166370 Si\n0.193108 0.737803 0.833630 Si\n0.306892 0.737803 0.333630 Si\n0.209974 0.005391 0.589944 Ni\n0.290026 0.005391 0.089944 Ni\n0.709974 0.994609 0.910056 Ni\n0.790026 0.994609 0.410056 Ni\n0.796794 0.473661 0.596647 O\n0.703206 0.473661 0.096647 O\n0.359583 0.250398 0.664772 O\n0.140417 0.250398 0.164772 O\n0.795512 0.246605 0.811861 O\n0.704488 0.246605 0.311861 O\n0.804671 0.046346 0.594202 O\n0.695329 0.046346 0.094202 O\n0.304671 0.953654 0.905798 O\n0.195329 0.953654 0.405798 O\n0.859583 0.749602 0.835228 O\n0.640417 0.749602 0.335228 O\n0.295512 0.753395 0.688139 O\n0.204488 0.753395 0.188139 O\n0.296794 0.526339 0.903353 O\n0.203206 0.526339 0.403353 O\n",
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"formula_full": "Li8 Si4 Ni4 O16",
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"spacegroup": 14
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{
"id": "mp-567772",
"created_at": "2022-09-04T14:46:58.305781Z",
"structure_string": "Na8\n1.0\n-4.193878 4.193878 4.193878\n4.193878 -4.193878 4.193878\n4.193878 4.193878 -4.193878\nNa\n8\ndirect\n0.500000 0.000000 0.446984 Na\n0.446984 0.500000 0.000000 Na\n0.000000 0.946984 0.500000 Na\n0.946984 0.500000 0.000000 Na\n0.000000 0.446984 0.500000 Na\n0.500000 0.000000 0.946984 Na\n0.553016 0.553016 0.553016 Na\n0.053016 0.053016 0.053016 Na\n",
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"updated_at": "2021-11-28T01:37:47.918000Z",
"spacegroup": 220
},
{
"id": "mp-1771",
"created_at": "2022-09-04T14:46:58.321803Z",
"structure_string": "N4 O8\n1.0\n4.951068 0.000000 0.000000\n0.000000 6.196458 0.000000\n0.000000 3.237651 6.030365\nN O\n4 8\ndirect\n0.003446 0.159087 0.978613 N\n0.503446 0.840913 0.521387 N\n0.996554 0.840913 0.021387 N\n0.496554 0.159087 0.478613 N\n0.186445 0.277681 0.861108 O\n0.686445 0.722319 0.638892 O\n0.813555 0.722319 0.138892 O\n0.313555 0.277681 0.361108 O\n0.823372 0.200895 0.074303 O\n0.323372 0.799105 0.425697 O\n0.176628 0.799105 0.925697 O\n0.676628 0.200895 0.574303 O\n",
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"density": 1.6517063669042245,
"density_atomic": 0.06486273318922423,
"volume": 185.00607991637307,
"volume_molar": 9.284438789268396,
"formula_full": "N4 O8",
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"energy": -81.15336572,
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{
"id": "mp-1228547",
"created_at": "2022-09-04T14:46:58.251837Z",
"structure_string": "Ba4 Ta10 Fe1 O30\n1.0\n-3.961289 5.182399 7.623678\n3.961289 -5.182399 7.623678\n3.961289 5.182399 -7.623678\nBa Ta Fe O\n4 10 1 30\ndirect\n0.256282 0.756282 0.500000 Ba\n0.254173 0.254173 0.000000 Ba\n0.664809 0.664809 0.000000 Ba\n0.655082 0.155082 0.500000 Ba\n0.014570 0.082787 0.437207 Ta\n0.014570 0.577363 0.931783 Ta\n0.645581 0.082787 0.068217 Ta\n0.645581 0.577363 0.562793 Ta\n0.265840 0.832635 0.932484 Ta\n0.265840 0.333356 0.433205 Ta\n0.900151 0.832635 0.566795 Ta\n0.900151 0.333356 0.067516 Ta\n0.458779 0.208444 0.749664 Ta\n0.458779 0.709115 0.250336 Ta\n0.938584 0.938584 0.000000 Fe\n0.279245 0.102562 0.176683 O\n0.263414 0.584363 0.679052 O\n0.925879 0.102562 0.823317 O\n0.905311 0.584363 0.320948 O\n0.423681 0.804390 0.119381 O\n0.423681 0.304300 0.619291 O\n0.685009 0.304300 0.880619 O\n0.685009 0.804390 0.380709 O\n0.095364 0.176117 0.350979 O\n0.095364 0.744385 0.919247 O\n0.825138 0.744385 0.649021 O\n0.825138 0.176117 0.080753 O\n0.462911 0.951120 0.992780 O\n0.462911 0.470131 0.511791 O\n0.958340 0.951120 0.488209 O\n0.958340 0.470131 0.007220 O\n0.130674 0.876024 0.745350 O\n0.130674 0.385324 0.254650 O\n0.233356 0.105032 0.610002 O\n0.233356 0.623353 0.128324 O\n0.495029 0.105032 0.871676 O\n0.495029 0.623353 0.389998 O\n0.789067 0.517044 0.727977 O\n0.789067 0.061090 0.272023 O\n0.023728 0.336058 0.687670 O\n0.976659 0.827177 0.149482 O\n0.648389 0.336058 0.312330 O\n0.677695 0.827177 0.850518 O\n0.462577 0.962577 0.500000 O\n0.455993 0.455993 0.000000 O\n",
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"volume": 626.0253373984401,
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"formula_full": "Ba4 Ta10 Fe1 O30",
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{
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{
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"structure_string": "Ba1 Sr3 Co2 Cu4 S4 O4\n1.0\n3.941668 0.000000 0.000000\n0.000000 3.941668 0.000000\n0.000000 0.000000 18.955033\nBa Sr Co Cu S O\n1 3 2 4 4 4\ndirect\n0.500000 0.500000 0.096695 Ba\n0.000000 0.000000 0.593835 Sr\n0.000000 0.000000 0.407895 Sr\n0.500000 0.500000 0.903646 Sr\n0.000000 0.000000 0.993509 Co\n0.500000 0.500000 0.500401 Co\n0.500000 0.000000 0.254028 Cu\n0.000000 0.500000 0.750119 Cu\n0.000000 0.500000 0.254028 Cu\n0.500000 0.000000 0.750119 Cu\n0.500000 0.500000 0.328281 S\n0.000000 0.000000 0.823972 S\n0.000000 0.000000 0.181806 S\n0.500000 0.500000 0.674527 S\n0.000000 0.500000 0.993141 O\n0.500000 0.000000 0.500430 O\n0.500000 0.000000 0.993141 O\n0.000000 0.500000 0.500430 O\n",
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"formula_full": "Ba1 Sr3 Co2 Cu4 S4 O4",
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{
"id": "mp-1177932",
"created_at": "2022-09-04T14:46:58.257915Z",
"structure_string": "Li4 Mn2 V2 P8 O28\n1.0\n4.846826 0.000000 0.000000\n-2.281697 10.666216 0.000000\n-2.265295 -2.315269 10.420665\nLi Mn V P O\n4 2 2 8 28\ndirect\n0.176965 0.767903 0.906076 Li\n0.173582 0.268379 0.408115 Li\n0.823295 0.342352 0.980171 Li\n0.825565 0.843184 0.483191 Li\n0.213503 0.114415 0.615039 Mn\n0.785689 0.134321 0.135129 Mn\n0.215998 0.613941 0.114358 V\n0.786263 0.636271 0.636718 V\n0.399776 0.849857 0.669178 P\n0.211055 0.436202 0.649785 P\n0.214429 0.937226 0.152599 P\n0.599420 0.578446 0.898469 P\n0.400174 0.348987 0.171149 P\n0.788377 0.099735 0.811070 P\n0.786659 0.598364 0.314922 P\n0.600311 0.080798 0.403321 P\n0.190840 0.760506 0.723733 O\n0.244230 0.918534 0.576984 O\n0.395881 0.640794 0.964302 O\n0.057355 0.089593 0.760509 O\n0.050087 0.587249 0.262801 O\n0.126714 0.293361 0.591475 O\n0.132527 0.793250 0.096231 O\n0.597557 0.954603 0.797010 O\n0.404026 0.450254 0.796028 O\n0.402485 0.952916 0.298044 O\n0.398183 0.510167 0.574868 O\n0.609103 0.785759 0.609897 O\n0.184299 0.257920 0.222013 O\n0.250572 0.423025 0.081787 O\n0.753884 0.669181 0.826582 O\n0.813561 0.527759 0.989522 O\n0.391827 0.140421 0.468985 O\n0.600562 0.174566 0.737382 O\n0.600842 0.674235 0.241664 O\n0.595869 0.451476 0.299532 O\n0.875143 0.157762 0.954089 O\n0.866592 0.654854 0.458623 O\n0.401254 0.010514 0.076437 O\n0.949324 0.488581 0.664247 O\n0.943090 0.986736 0.159752 O\n0.603042 0.282189 0.108348 O\n0.749370 0.172515 0.332264 O\n0.810723 0.026480 0.492020 O\n",
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{
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"structure_string": "Zr4 Pb4\n1.0\n-0.172698 0.000000 6.937442\n3.511528 0.000000 -2.010626\n0.000000 8.769808 0.000000\nZr Pb\n4 4\ndirect\n0.270794 0.021956 0.127606 Zr\n0.729206 0.978044 0.872394 Zr\n0.229206 0.978044 0.627606 Zr\n0.770794 0.021956 0.372394 Zr\n0.268596 0.516304 0.378167 Pb\n0.731404 0.483696 0.621833 Pb\n0.231404 0.483696 0.878167 Pb\n0.768596 0.516304 0.121833 Pb\n",
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{
"id": "mp-1112901",
"created_at": "2022-09-04T14:46:58.266265Z",
"structure_string": "Cs2 In1 Hg1 I6\n1.0\n0.000000 6.119471 6.119471\n6.119471 0.000000 6.119471\n6.119471 6.119471 0.000000\nCs In Hg I\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.000000 0.000000 0.000000 In\n0.500000 0.500000 0.500000 Hg\n0.754129 0.245871 0.245871 I\n0.245871 0.245871 0.754129 I\n0.245871 0.754129 0.754129 I\n0.245871 0.754129 0.245871 I\n0.754129 0.245871 0.754129 I\n0.754129 0.754129 0.245871 I\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Cs",
"In",
"Hg",
"I"
],
"chemical_system": "Cs-Hg-I-In",
"density": 4.864507661689355,
"density_atomic": 0.021818674396105346,
"volume": 458.3229860098654,
"volume_molar": 27.600855352949203,
"formula_full": "Cs2 In1 Hg1 I6",
"formula_reduced": "Cs2InHgI6",
"formula_anonymous": "ABC2D6",
"energy": -24.95385332,
"energy_per_atom": -2.495385332,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -22.67985332,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004284,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:46.190000Z",
"spacegroup": 225
},
{
"id": "mp-752733",
"created_at": "2022-09-04T14:46:55.951791Z",
"structure_string": "Ti2 Ga4 O10\n1.0\n2.521704 5.048228 0.000000\n-2.521704 5.048228 0.000000\n0.000000 2.484914 6.611787\nTi Ga O\n2 4 10\ndirect\n0.000000 0.000000 0.500000 Ti\n0.000000 0.000000 0.000000 Ti\n0.360746 0.366760 0.725715 Ga\n0.366760 0.360746 0.225715 Ga\n0.633240 0.639254 0.774285 Ga\n0.639254 0.633240 0.274285 Ga\n0.249640 0.581440 0.949043 O\n0.581440 0.249640 0.449043 O\n0.968209 0.662035 0.649853 O\n0.337965 0.031791 0.850147 O\n0.662035 0.968209 0.149853 O\n0.031791 0.337965 0.350147 O\n0.418560 0.750360 0.550957 O\n0.803525 0.196475 0.750000 O\n0.750360 0.418560 0.050957 O\n0.196475 0.803525 0.250000 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Ti",
"Ga",
"O"
],
"chemical_system": "Ga-O-Ti",
"density": 5.2736630804248215,
"density_atomic": 0.09504692350337396,
"volume": 168.33790521827922,
"volume_molar": 6.335966002925099,
"formula_full": "Ti2 Ga4 O10",
"formula_reduced": "TiGa2O5",
"formula_anonymous": "AB2C5",
"energy": -119.85208719,
"energy_per_atom": -7.490755449375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -112.98208719,
"band_gap": 2.0158,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0019208,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:49.260000Z",
"spacegroup": 15
}
]
}