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{
"id": "mp-772397",
"created_at": "2022-09-04T14:42:49.176114Z",
"structure_string": "Li10 W2 N2 O8\n1.0\n2.507351 -4.622782 0.000000\n2.507352 4.622782 0.000000\n0.000000 0.000000 9.779792\nLi W N O\n10 2 2 8\ndirect\n0.807045 0.232858 0.492723 Li\n0.767142 0.192955 0.992723 Li\n0.847674 0.463110 0.244903 Li\n0.536890 0.152326 0.744903 Li\n0.425584 0.425584 0.973327 Li\n0.574416 0.574416 0.473327 Li\n0.463110 0.847674 0.244903 Li\n0.152326 0.536890 0.744903 Li\n0.232858 0.807045 0.492723 Li\n0.192955 0.767142 0.992723 Li\n0.804079 0.804079 0.750613 W\n0.195921 0.195921 0.250613 W\n0.158398 0.158398 0.774182 N\n0.841602 0.841602 0.274182 N\n0.822961 0.526306 0.877606 O\n0.473694 0.177039 0.377606 O\n0.869224 0.575368 0.610942 O\n0.424632 0.130776 0.110942 O\n0.575368 0.869224 0.610942 O\n0.130776 0.424632 0.110942 O\n0.526306 0.822961 0.877606 O\n0.177039 0.473694 0.377606 O\n",
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"formula_full": "Li10 W2 N2 O8",
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{
"id": "mp-1343591",
"created_at": "2022-09-04T14:42:49.182933Z",
"structure_string": "Y4 Mn6 O18\n1.0\n1.993827 -6.687782 0.000000\n1.993827 6.687782 0.000000\n0.000000 0.000000 12.477417\nY Mn O\n4 6 18\ndirect\n0.027082 0.972918 0.517698 Y\n0.299571 0.700429 0.480177 Y\n0.972918 0.027082 0.017698 Y\n0.700429 0.299571 0.980177 Y\n0.139717 0.860283 0.238195 Mn\n0.803685 0.196315 0.248066 Mn\n0.469173 0.530827 0.266188 Mn\n0.530827 0.469173 0.766188 Mn\n0.196315 0.803685 0.748066 Mn\n0.860283 0.139717 0.738195 Mn\n0.529115 0.470885 0.615937 O\n0.177246 0.822754 0.599555 O\n0.866406 0.133594 0.586618 O\n0.133594 0.866406 0.086618 O\n0.822754 0.177246 0.099555 O\n0.470885 0.529115 0.115937 O\n0.150622 0.849378 0.388709 O\n0.797263 0.202737 0.394398 O\n0.467001 0.532999 0.416829 O\n0.532999 0.467001 0.916829 O\n0.202737 0.797263 0.894398 O\n0.849378 0.150622 0.888709 O\n0.023261 0.976739 0.757656 O\n0.692395 0.307605 0.756355 O\n0.346881 0.653119 0.733617 O\n0.976739 0.023261 0.257656 O\n0.653119 0.346881 0.233617 O\n0.307605 0.692395 0.256355 O\n",
"nsites": 28,
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"elements": [
"Y",
"Mn",
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],
"chemical_system": "Mn-O-Y",
"density": 4.856743521873639,
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"volume": 332.7547519378395,
"volume_molar": 7.156771266887686,
"formula_full": "Y4 Mn6 O18",
"formula_reduced": "Y2Mn3O9",
"formula_anonymous": "A2B3C9",
"energy": -236.85957599,
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"updated_at": "2021-11-28T01:35:54.640000Z",
"spacegroup": 36
},
{
"id": "mp-600085",
"created_at": "2022-09-04T14:42:49.188429Z",
"structure_string": "Si32 O64\n1.0\n-6.113824 6.113824 14.423083\n6.113824 -6.113824 14.423083\n6.113824 6.113824 -14.423083\nSi O\n32 64\ndirect\n0.055123 0.875925 0.820802 Si\n0.875925 0.055123 0.820802 Si\n0.234321 0.055123 0.179198 Si\n0.944877 0.765679 0.820802 Si\n0.944877 0.124075 0.179198 Si\n0.055123 0.234321 0.179198 Si\n0.765679 0.944877 0.820802 Si\n0.124075 0.944877 0.179198 Si\n0.009277 0.824115 0.432778 Si\n0.824115 0.391337 0.814838 Si\n0.576500 0.009277 0.185162 Si\n0.990723 0.423500 0.814838 Si\n0.608663 0.175885 0.185162 Si\n0.391337 0.576500 0.567222 Si\n0.423500 0.608663 0.432778 Si\n0.175885 0.990723 0.567222 Si\n0.990723 0.175885 0.567222 Si\n0.175885 0.608663 0.185162 Si\n0.423500 0.990723 0.814838 Si\n0.009277 0.576500 0.185162 Si\n0.391337 0.824115 0.814838 Si\n0.608663 0.423500 0.432778 Si\n0.576500 0.391337 0.567222 Si\n0.824115 0.009277 0.432778 Si\n0.128272 0.757278 0.629006 Si\n0.757278 0.128272 0.629006 Si\n0.499266 0.128272 0.370994 Si\n0.871728 0.500734 0.629006 Si\n0.871728 0.242722 0.370994 Si\n0.128272 0.499266 0.370994 Si\n0.500734 0.871728 0.629006 Si\n0.242722 0.871728 0.370994 Si\n0.082438 0.787324 0.704885 O\n0.787324 0.082438 0.704885 O\n0.377553 0.082438 0.295115 O\n0.917562 0.622447 0.704885 O\n0.917562 0.212676 0.295115 O\n0.082438 0.377553 0.295115 O\n0.622447 0.917562 0.704885 O\n0.212676 0.917562 0.295115 O\n0.000000 0.795013 0.795013 O\n0.795013 0.000000 0.795013 O\n0.204987 0.000000 0.204987 O\n0.000000 0.204987 0.204987 O\n0.959563 0.959563 0.781803 O\n0.959563 0.177759 0.000000 O\n0.177759 0.959563 0.000000 O\n0.040437 0.822241 0.000000 O\n0.822241 0.040437 0.000000 O\n0.177759 0.177759 0.218197 O\n0.822241 0.822241 0.781803 O\n0.040437 0.040437 0.218197 O\n0.122080 0.877920 0.500000 O\n0.877920 0.377920 0.755839 O\n0.622080 0.122080 0.244161 O\n0.377920 0.622080 0.500000 O\n0.877920 0.122080 0.500000 O\n0.122080 0.622080 0.244161 O\n0.377920 0.877920 0.755839 O\n0.622080 0.377920 0.500000 O\n0.050240 0.816580 0.549335 O\n0.816580 0.267245 0.766340 O\n0.500906 0.050240 0.233660 O\n0.949760 0.499094 0.766340 O\n0.732755 0.183420 0.233660 O\n0.267245 0.500906 0.450665 O\n0.499094 0.732755 0.549335 O\n0.183420 0.949760 0.450665 O\n0.949760 0.183420 0.450665 O\n0.183420 0.732755 0.233660 O\n0.499094 0.949760 0.766340 O\n0.050240 0.500906 0.233660 O\n0.267245 0.816580 0.766340 O\n0.732755 0.499094 0.549335 O\n0.500906 0.267245 0.450665 O\n0.816580 0.050240 0.549335 O\n0.956623 0.691592 0.265031 O\n0.691592 0.426560 0.734969 O\n0.691592 0.956623 0.265031 O\n0.043377 0.308408 0.734969 O\n0.573440 0.308408 0.265031 O\n0.426560 0.691592 0.734969 O\n0.308408 0.573440 0.265031 O\n0.308408 0.043377 0.734969 O\n0.906375 0.906375 0.410619 O\n0.906375 0.495756 0.000000 O\n0.495756 0.906375 0.000000 O\n0.093625 0.504244 0.000000 O\n0.504244 0.093625 0.000000 O\n0.495756 0.495756 0.589381 O\n0.504244 0.504244 0.410619 O\n0.093625 0.093625 0.589381 O\n0.113407 0.613407 0.500000 O\n0.613407 0.113407 0.500000 O\n0.886593 0.386593 0.500000 O\n0.386593 0.886593 0.500000 O\n",
"nsites": 96,
"nelements": 2,
"elements": [
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"O"
],
"chemical_system": "O-Si",
"density": 1.4805262868281193,
"density_atomic": 0.044517141921801,
"volume": 2156.4726722266673,
"volume_molar": 13.527689559627431,
"formula_full": "Si32 O64",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy": -802.1869256,
"energy_per_atom": -8.356113808333333,
"energy_above_hull": null,
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"energy_uncorrected": -758.2189256,
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"updated_at": "2021-11-28T01:36:10.811000Z",
"spacegroup": 139
},
{
"id": "mp-1236433",
"created_at": "2022-09-04T14:42:49.190273Z",
"structure_string": "Sr2 Li1 Ta2 N2 O4\n1.0\n5.059036 -0.091044 -2.986090\n-3.395991 4.808286 0.086415\n-0.057348 0.081437 5.885958\nSr Li Ta N O\n2 1 2 2 4\ndirect\n0.499970 0.200056 0.725919 Sr\n0.500027 0.774210 0.299958 Sr\n0.499999 0.559954 0.940024 Li\n0.013522 0.011707 0.002411 Ta\n0.986478 0.498191 0.488896 Ta\n0.000061 0.256005 0.243687 N\n0.999940 0.755919 0.743651 N\n0.064651 0.286602 0.777816 O\n0.500001 0.782069 0.717873 O\n0.935348 0.722006 0.213221 O\n0.500001 0.220991 0.278836 O\n",
"nsites": 11,
"nelements": 5,
"elements": [
"Sr",
"Li",
"Ta",
"N",
"O"
],
"chemical_system": "Li-N-O-Sr-Ta",
"density": 7.4738934528697225,
"density_atomic": 0.07783473502992068,
"volume": 141.3250780101128,
"volume_molar": 7.737086479044364,
"formula_full": "Sr2 Li1 Ta2 N2 O4",
"formula_reduced": "Sr2LiTa2(NO2)2",
"formula_anonymous": "AB2C2D2E4",
"energy": -90.6754414,
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"updated_at": "2021-11-28T01:35:52.595000Z",
"spacegroup": 42
},
{
"id": "mp-1247276",
"created_at": "2022-09-04T14:42:49.206803Z",
"structure_string": "Mg2 Ti1 Mn3 S8\n1.0\n6.333358 -0.008329 3.645281\n2.103767 5.975586 3.644409\n-0.009199 -0.007572 7.306518\nMg Ti Mn S\n2 1 3 8\ndirect\n0.873201 0.872988 0.873144 Mg\n0.126848 0.126974 0.126876 Mg\n0.500059 0.500030 0.499919 Ti\n0.499942 0.499997 0.000054 Mn\n0.999961 0.500048 0.499910 Mn\n0.500034 0.000031 0.499888 Mn\n0.737206 0.737030 0.737076 S\n0.262818 0.262776 0.717349 S\n0.262798 0.717098 0.262957 S\n0.717142 0.262916 0.262929 S\n0.737168 0.282870 0.737082 S\n0.282847 0.737194 0.736955 S\n0.262807 0.262848 0.263119 S\n0.737172 0.737195 0.282744 S\n",
"nsites": 14,
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"elements": [
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"Mn",
"S"
],
"chemical_system": "Mg-Mn-S-Ti",
"density": 3.1045347888861303,
"density_atomic": 0.05054801245096846,
"volume": 276.96440119341963,
"volume_molar": 11.913704353542036,
"formula_full": "Mg2 Ti1 Mn3 S8",
"formula_reduced": "Mg2TiMn3S8",
"formula_anonymous": "AB2C3D8",
"energy": -88.36182444,
"energy_per_atom": -6.311558888571429,
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"spacegroup": 166
},
{
"id": "mp-1111591",
"created_at": "2022-09-04T14:42:49.223924Z",
"structure_string": "K2 Al1 Tl1 Br6\n1.0\n0.000000 5.675044 5.675044\n5.675044 0.000000 5.675044\n5.675044 5.675044 0.000000\nK Al Tl Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.500000 Tl\n0.777448 0.222552 0.222552 Br\n0.222552 0.222552 0.777448 Br\n0.222552 0.777448 0.777448 Br\n0.222552 0.777448 0.222552 Br\n0.777448 0.222552 0.777448 Br\n0.777448 0.777448 0.222552 Br\n",
"nsites": 10,
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"elements": [
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"Tl",
"Br"
],
"chemical_system": "Al-Br-K-Tl",
"density": 3.584102246288381,
"density_atomic": 0.027356611639295945,
"volume": 365.5423461009209,
"volume_molar": 22.013474619603826,
"formula_full": "K2 Al1 Tl1 Br6",
"formula_reduced": "K2AlTlBr6",
"formula_anonymous": "ABC2D6",
"energy": -34.01495765,
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"updated_at": "2021-11-28T01:35:51.480000Z",
"spacegroup": 225
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{
"id": "mp-1177422",
"created_at": "2022-09-04T14:42:49.231564Z",
"structure_string": "Li4 Fe2 P4 H3 O16\n1.0\n4.926244 0.000000 0.000000\n-1.762719 7.476214 0.000000\n-0.150816 -0.244809 8.343799\nLi Fe P H O\n4 2 4 3 16\ndirect\n0.120568 0.679872 0.647638 Li\n0.394531 0.852477 0.127867 Li\n0.584992 0.151080 0.877076 Li\n0.882299 0.319238 0.350518 Li\n0.999143 0.496335 0.003224 Fe\n0.497290 0.002173 0.498580 Fe\n0.109360 0.254198 0.668962 P\n0.376657 0.239316 0.151151 P\n0.623131 0.753643 0.847329 P\n0.885310 0.746775 0.331095 P\n0.457817 0.472418 0.603634 H\n0.541378 0.519121 0.380373 H\n0.955547 0.977118 0.985417 H\n0.112606 0.825716 0.456052 O\n0.985681 0.303742 0.827163 O\n0.157780 0.357487 0.172484 O\n0.253784 0.446371 0.590344 O\n0.382906 0.657961 0.952666 O\n0.516707 0.801443 0.685667 O\n0.257129 0.063505 0.054546 O\n0.335506 0.150779 0.690823 O\n0.660961 0.851349 0.308120 O\n0.751890 0.939029 0.942716 O\n0.483094 0.202873 0.318382 O\n0.622693 0.347777 0.052295 O\n0.740456 0.555616 0.411341 O\n0.848489 0.643888 0.828502 O\n0.007384 0.696573 0.172444 O\n0.883788 0.174022 0.543690 O\n",
"nsites": 29,
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"elements": [
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"H",
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],
"chemical_system": "Fe-H-Li-O-P",
"density": 2.8226709334048623,
"density_atomic": 0.09437055763537544,
"volume": 307.2992332211159,
"volume_molar": 6.381376682405615,
"formula_full": "Li4 Fe2 P4 H3 O16",
"formula_reduced": "Li4Fe2P4H3O16",
"formula_anonymous": "A2B3C4D4E16",
"energy": -203.79302053,
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"updated_at": "2021-11-28T01:35:53.930000Z",
"spacegroup": 1
},
{
"id": "mp-1032792",
"created_at": "2022-09-04T14:42:49.232568Z",
"structure_string": "Y1 Mg6 Mn1 O8\n1.0\n8.895794 0.000000 0.000000\n0.000000 4.441769 0.000000\n0.000000 0.000000 4.441769\nY Mg Mn O\n1 6 1 8\ndirect\n0.000000 0.500000 0.500000 Y\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.265690 0.000000 0.500000 Mg\n0.734310 0.000000 0.500000 Mg\n0.265690 0.500000 0.000000 Mg\n0.734310 0.500000 0.000000 Mg\n0.000000 0.000000 0.000000 Mn\n0.264208 0.000000 0.000000 O\n0.735792 0.000000 0.000000 O\n0.261635 0.500000 0.500000 O\n0.738365 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "Mg-Mn-O-Y",
"density": 3.9517074329602364,
"density_atomic": 0.0911639906202734,
"volume": 175.5078939736745,
"volume_molar": 6.605832762503897,
"formula_full": "Y1 Mg6 Mn1 O8",
"formula_reduced": "YMg6MnO8",
"formula_anonymous": "ABC6D8",
"energy": -109.89524582,
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"updated_at": "2021-11-28T01:35:56.072000Z",
"spacegroup": 123
},
{
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