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{
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{
"id": "mp-1303525",
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"structure_string": "Li6 Co8 O16\n1.0\n2.894837 5.013391 0.000549\n-2.893898 1.671146 4.907936\n5.766150 -3.328120 4.890518\nLi Co O\n6 8 16\ndirect\n0.500047 0.000011 0.999992 Li\n0.999940 0.499986 0.500004 Li\n0.248609 0.748133 0.251509 Li\n0.751396 0.251880 0.748496 Li\n0.751400 0.748168 0.251433 Li\n0.248575 0.251804 0.748572 Li\n0.754836 0.247915 0.253286 Co\n0.245179 0.752049 0.746689 Co\n0.245237 0.247872 0.253088 Co\n0.754799 0.752181 0.746929 Co\n0.500021 0.000038 0.500017 Co\n0.000010 0.499969 0.999982 Co\n0.500055 0.499991 0.999976 Co\n0.999942 0.000001 0.500020 Co\n0.499994 0.010090 0.269105 O\n0.999868 0.512969 0.755010 O\n0.499971 0.989887 0.730918 O\n0.000151 0.487064 0.244956 O\n0.000065 0.013367 0.264182 O\n0.500218 0.514960 0.771622 O\n0.241749 0.223871 0.494590 O\n0.736276 0.725241 0.992737 O\n0.241395 0.775523 0.505520 O\n0.736526 0.274849 0.007297 O\n0.758520 0.224459 0.494586 O\n0.263567 0.725183 0.992576 O\n0.758176 0.776144 0.505369 O\n0.263788 0.274720 0.007324 O\n0.999702 0.986693 0.735833 O\n0.499988 0.484979 0.228383 O\n",
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{
"id": "mp-555610",
"created_at": "2022-09-04T14:42:05.999929Z",
"structure_string": "Ce4 B12 O24\n1.0\n4.316223 0.000000 0.000000\n0.000000 4.499785 0.000000\n0.000000 0.000000 18.615140\nCe B O\n4 12 24\ndirect\n0.862547 0.197839 0.340603 Ce\n0.862547 0.802161 0.840603 Ce\n0.362547 0.197839 0.159397 Ce\n0.362547 0.802161 0.659397 Ce\n0.318233 0.177048 0.501523 B\n0.862055 0.646286 0.212618 B\n0.343592 0.325091 0.926691 B\n0.843592 0.674909 0.073309 B\n0.343592 0.674909 0.426691 B\n0.818233 0.822952 0.498477 B\n0.362055 0.353714 0.787382 B\n0.362055 0.646286 0.287382 B\n0.862055 0.353714 0.712618 B\n0.318233 0.822952 0.001523 B\n0.843592 0.325091 0.573309 B\n0.818233 0.177048 0.998477 B\n0.233517 0.232211 0.855750 O\n0.268777 0.362101 0.439370 O\n0.178017 0.267389 0.568117 O\n0.768777 0.637899 0.560630 O\n0.855654 0.323377 0.209404 O\n0.182109 0.246195 0.723893 O\n0.768777 0.362101 0.060630 O\n0.174456 0.128788 0.983689 O\n0.678017 0.267389 0.931883 O\n0.733517 0.232211 0.644250 O\n0.182109 0.753805 0.223893 O\n0.174456 0.871212 0.483689 O\n0.268777 0.637899 0.939370 O\n0.682109 0.246195 0.776107 O\n0.355654 0.676623 0.790596 O\n0.355654 0.323377 0.290596 O\n0.233517 0.767789 0.355750 O\n0.855654 0.676623 0.709404 O\n0.733517 0.767789 0.144250 O\n0.674456 0.128788 0.516311 O\n0.678017 0.732611 0.431883 O\n0.674456 0.871212 0.016311 O\n0.682109 0.753805 0.276107 O\n0.178017 0.732611 0.068117 O\n",
"nsites": 40,
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"elements": [
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"B",
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"density": 4.933610518094236,
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"volume": 361.5446547474755,
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"spacegroup": 29
},
{
"id": "mp-961671",
"created_at": "2022-09-04T14:42:07.011189Z",
"structure_string": "Ti1 Ge1 Pt1\n1.0\n0.000000 3.013060 3.013060\n3.013060 0.000000 3.013060\n3.013060 3.013060 0.000000\nTi Ge Pt\n1 1 1\ndirect\n0.250000 0.250000 0.250000 Ti\n0.000000 0.000000 0.000000 Ge\n0.500000 0.500000 0.500000 Pt\n",
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"density": 9.579004368891948,
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"volume": 54.70831459992122,
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"formula_full": "Ti1 Ge1 Pt1",
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"updated_at": "2021-11-28T01:35:34.504000Z",
"spacegroup": 216
},
{
"id": "mp-1075487",
"created_at": "2022-09-04T14:42:06.003454Z",
"structure_string": "Mg10 Si12\n1.0\n1.944585 15.355517 0.000000\n-1.944585 15.355517 0.000000\n0.000000 1.338229 6.743801\nMg Si\n10 12\ndirect\n0.078945 0.078945 0.039418 Mg\n0.874135 0.874135 0.515728 Mg\n0.916057 0.916057 0.992223 Mg\n0.245614 0.245614 0.064634 Mg\n0.657592 0.657592 0.151935 Mg\n0.501359 0.501359 0.922950 Mg\n0.820994 0.820994 0.187820 Mg\n0.288995 0.288995 0.536960 Mg\n0.618885 0.618885 0.690703 Mg\n0.539913 0.539913 0.385292 Mg\n0.052480 0.052480 0.687373 Si\n0.107366 0.107366 0.389519 Si\n0.800008 0.800008 0.820510 Si\n0.352099 0.352099 0.872847 Si\n0.984696 0.984696 0.237877 Si\n0.173439 0.173439 0.840004 Si\n0.729549 0.729549 0.389525 Si\n0.429810 0.429810 0.658112 Si\n0.978809 0.978809 0.610721 Si\n0.180938 0.180938 0.461832 Si\n0.724742 0.724742 0.756974 Si\n0.431639 0.431639 0.283413 Si\n",
"nsites": 22,
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"elements": [
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"chemical_system": "Mg-Si",
"density": 2.3917064693064227,
"density_atomic": 0.05462564326646049,
"volume": 402.7412527242081,
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"formula_full": "Mg10 Si12",
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"updated_at": "2021-11-28T01:35:46.398000Z",
"spacegroup": 8
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{
"id": "mp-1197951",
"created_at": "2022-09-04T14:42:06.005409Z",
"structure_string": "Na12 P12 O40\n1.0\n0.000000 0.000000 7.829286\n8.230354 0.000000 0.000000\n0.000000 13.545382 0.000000\nNa P O\n12 12 40\ndirect\n0.539996 0.750000 0.269992 Na\n0.039996 0.750000 0.230008 Na\n0.460004 0.250000 0.730008 Na\n0.960004 0.250000 0.769992 Na\n0.822413 0.491763 0.421365 Na\n0.322413 0.008237 0.078635 Na\n0.177587 0.991763 0.578635 Na\n0.677587 0.508237 0.921365 Na\n0.177587 0.508237 0.578635 Na\n0.677587 0.991763 0.921365 Na\n0.822413 0.008237 0.421365 Na\n0.322413 0.491763 0.078635 Na\n0.488916 0.250000 0.468270 P\n0.988916 0.250000 0.031730 P\n0.511084 0.750000 0.531730 P\n0.011084 0.750000 0.968270 P\n0.261087 0.071879 0.335443 P\n0.761087 0.428121 0.164557 P\n0.738913 0.571879 0.664557 P\n0.238913 0.928121 0.835443 P\n0.738913 0.928121 0.664557 P\n0.238913 0.571879 0.835443 P\n0.261087 0.428121 0.335443 P\n0.761087 0.071879 0.164557 P\n0.679614 0.250000 0.474067 O\n0.179614 0.250000 0.025933 O\n0.320386 0.750000 0.525933 O\n0.820386 0.750000 0.974067 O\n0.620341 0.750000 0.440580 O\n0.120341 0.750000 0.059420 O\n0.379659 0.250000 0.559419 O\n0.879659 0.250000 0.940581 O\n0.238768 0.250000 0.283960 O\n0.738768 0.250000 0.216040 O\n0.761232 0.750000 0.716040 O\n0.261232 0.750000 0.783960 O\n0.437701 0.096899 0.397218 O\n0.937701 0.403101 0.102782 O\n0.562299 0.596899 0.602782 O\n0.062299 0.903101 0.897218 O\n0.562299 0.903101 0.602782 O\n0.062299 0.596899 0.897218 O\n0.437701 0.403101 0.397218 O\n0.937701 0.096899 0.102782 O\n0.116877 0.042756 0.406470 O\n0.616877 0.457244 0.093530 O\n0.883123 0.542756 0.593530 O\n0.383123 0.957244 0.906470 O\n0.883123 0.957244 0.593530 O\n0.383123 0.542756 0.906470 O\n0.116877 0.457244 0.406470 O\n0.616877 0.042756 0.093530 O\n0.297182 0.951735 0.254963 O\n0.797182 0.548265 0.245037 O\n0.702818 0.451735 0.745037 O\n0.202818 0.048265 0.754963 O\n0.702818 0.048265 0.745037 O\n0.202818 0.451735 0.754963 O\n0.297182 0.548265 0.254963 O\n0.797182 0.951735 0.245037 O\n0.019557 0.750000 0.405103 O\n0.519557 0.750000 0.094897 O\n0.980443 0.250000 0.594897 O\n0.480443 0.250000 0.905103 O\n",
"nsites": 64,
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],
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"density": 2.4494994660257086,
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"volume": 872.8345532162427,
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"formula_full": "Na12 P12 O40",
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"updated_at": "2021-11-28T01:35:42.624000Z",
"spacegroup": 62
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{
"id": "mp-865582",
"created_at": "2022-09-04T14:42:06.011198Z",
"structure_string": "Li2 Cd1 Pd1\n1.0\n0.000000 3.147543 3.147543\n3.147543 0.000000 3.147543\n3.147543 3.147543 0.000000\nLi Cd Pd\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Li\n0.250000 0.250000 0.250000 Li\n0.500000 0.500000 0.500000 Cd\n0.000000 0.000000 0.000000 Pd\n",
"nsites": 4,
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"density": 6.196190063263765,
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"volume": 62.365586571781044,
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"formula_full": "Li2 Cd1 Pd1",
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"spacegroup": 225
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{
"id": "mp-22040",
"created_at": "2022-09-04T14:42:06.020732Z",
"structure_string": "Sn14 Ir6\n1.0\n-4.760789 4.760789 4.760789\n4.760789 -4.760789 4.760789\n4.760789 4.760789 -4.760789\nSn Ir\n14 6\ndirect\n0.000000 0.000000 0.670240 Sn\n0.329760 0.000000 0.000000 Sn\n0.670240 0.670240 0.670240 Sn\n0.000000 0.329760 0.000000 Sn\n0.329760 0.329760 0.329760 Sn\n0.000000 0.670240 0.000000 Sn\n0.250000 0.750000 0.500000 Sn\n0.750000 0.250000 0.500000 Sn\n0.750000 0.500000 0.250000 Sn\n0.250000 0.500000 0.750000 Sn\n0.500000 0.750000 0.250000 Sn\n0.500000 0.250000 0.750000 Sn\n0.000000 0.000000 0.329760 Sn\n0.670240 0.000000 0.000000 Sn\n0.657807 0.000000 0.657807 Ir\n0.657807 0.657807 0.000000 Ir\n0.342193 0.342193 0.000000 Ir\n0.000000 0.657807 0.657807 Ir\n0.000000 0.342193 0.342193 Ir\n0.342193 0.000000 0.342193 Ir\n",
"nsites": 20,
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"elements": [
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"volume": 431.6152617171642,
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"formula_full": "Sn14 Ir6",
"formula_reduced": "Sn7Ir3",
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{
"id": "mp-756893",
"created_at": "2022-09-04T14:42:06.028682Z",
"structure_string": "Mn1 V4 Co1 O12\n1.0\n4.581212 5.076762 0.000000\n-4.581212 5.076762 0.000000\n0.000000 2.076800 5.505857\nMn V Co O\n1 4 1 12\ndirect\n0.085224 0.914776 0.000000 Mn\n0.794140 0.609391 0.516780 V\n0.612139 0.793768 0.013121 V\n0.390609 0.205860 0.483220 V\n0.206232 0.387861 0.986879 V\n0.911605 0.088395 0.500000 Co\n0.963231 0.801777 0.402267 O\n0.909130 0.377663 0.542396 O\n0.800626 0.964671 0.888669 O\n0.639984 0.643330 0.304969 O\n0.622337 0.090870 0.457604 O\n0.639063 0.635351 0.806065 O\n0.356670 0.360016 0.695031 O\n0.383084 0.912276 0.042653 O\n0.364649 0.360937 0.193935 O\n0.198223 0.036769 0.597733 O\n0.087724 0.616916 0.957347 O\n0.035329 0.199374 0.111331 O\n",
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"formula_full": "Mn1 V4 Co1 O12",
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{
"id": "mp-752693",
"created_at": "2022-09-04T14:42:06.028941Z",
"structure_string": "Ba12 Cl8 O8\n1.0\n6.347927 0.000000 0.000000\n0.000000 10.793393 0.000000\n0.000000 0.000000 12.632999\nBa Cl O\n12 8 8\ndirect\n0.250000 0.702050 0.046816 Ba\n0.250000 0.058662 0.082387 Ba\n0.750000 0.858842 0.213228 Ba\n0.250000 0.358842 0.286772 Ba\n0.750000 0.558662 0.417613 Ba\n0.750000 0.202050 0.453184 Ba\n0.250000 0.797950 0.546816 Ba\n0.250000 0.441338 0.582387 Ba\n0.750000 0.641158 0.713228 Ba\n0.250000 0.141158 0.786772 Ba\n0.750000 0.941338 0.917613 Ba\n0.750000 0.297950 0.953184 Ba\n0.750000 0.557719 0.134694 Cl\n0.750000 0.177458 0.195431 Cl\n0.250000 0.677458 0.304569 Cl\n0.250000 0.057719 0.365306 Cl\n0.750000 0.942281 0.634694 Cl\n0.750000 0.322542 0.695431 Cl\n0.250000 0.822542 0.804569 Cl\n0.250000 0.442281 0.865306 Cl\n0.999896 0.872237 0.072692 O\n0.500104 0.872237 0.072692 O\n0.000104 0.372237 0.427308 O\n0.499896 0.372237 0.427308 O\n0.999896 0.627763 0.572692 O\n0.500104 0.627763 0.572692 O\n0.499896 0.127763 0.927308 O\n0.000104 0.127763 0.927308 O\n",
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{
"id": "mp-675779",
"created_at": "2022-09-04T14:42:06.034234Z",
"structure_string": "Li4 Mo6 S8\n1.0\n6.705247 0.000000 0.000000\n-0.476646 6.692588 0.000000\n-0.596652 -0.646353 6.652519\nLi Mo S\n4 6 8\ndirect\n0.016348 0.885824 0.097465 Li\n0.972730 0.400099 0.017150 Li\n0.976855 0.031783 0.594519 Li\n0.430664 0.016159 0.972686 Li\n0.583259 0.768385 0.451415 Mo\n0.230884 0.548159 0.410522 Mo\n0.453939 0.590933 0.764280 Mo\n0.542880 0.413289 0.230349 Mo\n0.765032 0.456744 0.585232 Mo\n0.412319 0.235665 0.541643 Mo\n0.287119 0.872846 0.622701 S\n0.366492 0.712915 0.129129 S\n0.784362 0.786634 0.784942 S\n0.864778 0.626106 0.287230 S\n0.131619 0.380344 0.707362 S\n0.213577 0.212758 0.209899 S\n0.625654 0.293489 0.866773 S\n0.708490 0.130868 0.367703 S\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Li",
"Mo",
"S"
],
"chemical_system": "Li-Mo-S",
"density": 4.783151898895276,
"density_atomic": 0.06029447397539008,
"volume": 298.53482107409906,
"volume_molar": 9.987881745942438,
"formula_full": "Li4 Mo6 S8",
"formula_reduced": "Li2Mo3S4",
"formula_anonymous": "A2B3C4",
"energy": -126.41012565,
"energy_per_atom": -7.022784758333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -122.38612565,
"band_gap": 1.4366000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004204,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:33.064000Z",
"spacegroup": 1
},
{
"id": "mp-9372",
"created_at": "2022-09-04T14:42:06.037760Z",
"structure_string": "Ba2 Cu1 P2 O8\n1.0\n2.599003 6.164960 0.000000\n-2.599003 6.164960 0.000000\n0.000000 1.865769 6.749209\nBa Cu P O\n2 1 2 8\ndirect\n0.173192 0.173192 0.785110 Ba\n0.826808 0.826808 0.214890 Ba\n0.500000 0.500000 0.500000 Cu\n0.132908 0.132908 0.297591 P\n0.867092 0.867092 0.702409 P\n0.121548 0.633969 0.564359 O\n0.366031 0.878452 0.435641 O\n0.878452 0.366031 0.435641 O\n0.633969 0.121548 0.564359 O\n0.254760 0.254760 0.159793 O\n0.952945 0.952945 0.824719 O\n0.047055 0.047055 0.175281 O\n0.745240 0.745240 0.840207 O\n",
"nsites": 13,
"nelements": 4,
"elements": [
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"Cu",
"P",
"O"
],
"chemical_system": "Ba-Cu-O-P",
"density": 4.054903115403289,
"density_atomic": 0.060106776248663896,
"volume": 216.28177073111578,
"volume_molar": 10.019071285883287,
"formula_full": "Ba2 Cu1 P2 O8",
"formula_reduced": "Ba2Cu(PO4)2",
"formula_anonymous": "AB2C2D8",
"energy": -95.72337548,
"energy_per_atom": -7.363336575384616,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -90.22737548,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9983771,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:34.688000Z",
"spacegroup": 12
},
{
"id": "mp-19124",
"created_at": "2022-09-04T14:42:06.422305Z",
"structure_string": "Ca3 Mn2 O7\n1.0\n-1.893043 1.893043 9.683421\n1.893043 -1.893043 9.683421\n1.893043 1.893043 -9.683421\nCa Mn O\n3 2 7\ndirect\n0.500000 0.500000 0.000000 Ca\n0.683738 0.683738 0.000000 Ca\n0.316262 0.316262 0.000000 Ca\n0.899887 0.899887 0.000000 Mn\n0.100113 0.100113 0.000000 Mn\n0.000000 0.000000 0.000000 O\n0.801911 0.801911 0.000000 O\n0.198089 0.198089 0.000000 O\n0.902178 0.402178 0.500000 O\n0.402178 0.902178 0.500000 O\n0.097822 0.597822 0.500000 O\n0.597822 0.097822 0.500000 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
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"Mn",
"O"
],
"chemical_system": "Ca-Mn-O",
"density": 4.092605521525244,
"density_atomic": 0.08645129097647085,
"volume": 138.8064870340224,
"volume_molar": 6.9659350276666485,
"formula_full": "Ca3 Mn2 O7",
"formula_reduced": "Ca3Mn2O7",
"formula_anonymous": "A2B3C7",
"energy": -90.23223394,
"energy_per_atom": -7.519352828333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -82.08723394,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 6.0784274,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:34.583000Z",
"spacegroup": 139
}
]
}