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{
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{
"id": "mp-6191",
"created_at": "2022-09-04T14:46:21.085320Z",
"structure_string": "Ce1 B2 Rh2 C1\n1.0\n-1.930556 1.930556 5.103333\n1.930556 -1.930556 5.103333\n1.930556 1.930556 -5.103333\nCe B Rh C\n1 2 2 1\ndirect\n0.000000 0.000000 0.000000 Ce\n0.352579 0.352579 0.000000 B\n0.647421 0.647421 0.000000 B\n0.250000 0.750000 0.500000 Rh\n0.750000 0.250000 0.500000 Rh\n0.500000 0.500000 0.000000 C\n",
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{
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"structure_string": "Li4 Co4 H4 S4 O20\n1.0\n5.459580 0.000000 0.000000\n0.000000 7.432056 0.000000\n0.000000 3.396804 9.238915\nLi Co H S O\n4 4 4 4 20\ndirect\n0.440017 0.685486 0.085600 Li\n0.940017 0.814514 0.914400 Li\n0.559983 0.314514 0.914400 Li\n0.059983 0.185486 0.085600 Li\n0.768594 0.880025 0.550613 Co\n0.268594 0.619975 0.449387 Co\n0.231406 0.119975 0.449387 Co\n0.731406 0.380025 0.550613 Co\n0.491193 0.398352 0.334853 H\n0.991193 0.101648 0.665147 H\n0.508807 0.601648 0.665147 H\n0.008807 0.898352 0.334853 H\n0.058724 0.510597 0.785223 S\n0.558724 0.989403 0.214777 S\n0.941276 0.489403 0.214777 S\n0.441276 0.010597 0.785223 S\n0.927805 0.133267 0.565710 O\n0.427805 0.366733 0.434290 O\n0.072195 0.866733 0.434290 O\n0.572195 0.633267 0.565710 O\n0.447731 0.960296 0.648941 O\n0.947731 0.539704 0.351059 O\n0.552269 0.039704 0.351059 O\n0.052269 0.460296 0.648941 O\n0.557184 0.202819 0.754483 O\n0.057184 0.297181 0.245517 O\n0.442816 0.797181 0.245517 O\n0.942816 0.702819 0.754483 O\n0.684219 0.484362 0.169049 O\n0.184219 0.015638 0.830951 O\n0.315781 0.515638 0.830951 O\n0.815781 0.984362 0.169049 O\n0.418335 0.134429 0.098275 O\n0.918335 0.365571 0.901725 O\n0.581665 0.865571 0.901725 O\n0.081665 0.634429 0.098275 O\n",
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"formula_full": "Li4 Co4 H4 S4 O20",
"formula_reduced": "LiCoHSO5",
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"spacegroup": 14
},
{
"id": "mp-672261",
"created_at": "2022-09-04T14:46:21.094115Z",
"structure_string": "Ce12 Ru4\n1.0\n6.098895 0.000000 0.000000\n0.000000 6.967463 0.000000\n0.000000 0.000000 9.761279\nCe Ru\n12 4\ndirect\n0.656173 0.165358 0.058711 Ce\n0.347399 0.541718 0.250000 Ce\n0.843827 0.665358 0.058711 Ce\n0.156173 0.334642 0.941289 Ce\n0.343827 0.834642 0.941289 Ce\n0.652601 0.458282 0.750000 Ce\n0.847399 0.958282 0.750000 Ce\n0.343827 0.834642 0.558711 Ce\n0.156173 0.334642 0.558711 Ce\n0.843827 0.665358 0.441289 Ce\n0.152601 0.041718 0.250000 Ce\n0.656173 0.165358 0.441289 Ce\n0.933438 0.362604 0.250000 Ru\n0.433438 0.137396 0.750000 Ru\n0.566562 0.862604 0.250000 Ru\n0.066562 0.637396 0.750000 Ru\n",
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"elements": [
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"chemical_system": "Ce-Ru",
"density": 8.349540094894554,
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"volume": 414.79408407553666,
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"formula_full": "Ce12 Ru4",
"formula_reduced": "Ce3Ru",
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"energy": -111.48857974,
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"spacegroup": 62
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{
"id": "mp-1210201",
"created_at": "2022-09-04T14:46:21.156257Z",
"structure_string": "Nd8 Ni2\n1.0\n0.000000 5.501135 5.501135\n5.501135 0.000000 5.501135\n5.501135 5.501135 0.000000\nNd Ni\n8 2\ndirect\n0.386297 0.386297 0.386297 Nd\n0.386297 0.386297 0.841109 Nd\n0.386297 0.841109 0.386297 Nd\n0.863703 0.863703 0.408891 Nd\n0.863703 0.863703 0.863703 Nd\n0.841109 0.386297 0.386297 Nd\n0.863703 0.408891 0.863703 Nd\n0.408891 0.863703 0.863703 Nd\n0.000000 0.000000 0.000000 Ni\n0.250000 0.250000 0.250000 Ni\n",
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"elements": [
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{
"id": "mp-755662",
"created_at": "2022-09-04T14:46:21.167827Z",
"structure_string": "Mn8 O8 F8\n1.0\n4.677872 0.000000 0.000000\n0.000000 5.624554 0.000000\n0.000000 5.523636 10.323448\nMn O F\n8 8 8\ndirect\n0.548517 0.523658 0.124295 Mn\n0.451483 0.476342 0.875705 Mn\n0.462679 0.024006 0.626281 Mn\n0.537321 0.975994 0.373719 Mn\n0.048517 0.476342 0.375705 Mn\n0.962679 0.975994 0.873719 Mn\n0.951483 0.523658 0.624295 Mn\n0.037321 0.024006 0.126281 Mn\n0.285579 0.158528 0.455998 O\n0.338684 0.180525 0.206994 O\n0.161316 0.180525 0.706994 O\n0.214421 0.158528 0.955998 O\n0.785579 0.841472 0.044002 O\n0.838684 0.819475 0.293006 O\n0.661316 0.819475 0.793006 O\n0.714421 0.841472 0.544002 O\n0.245181 0.637728 0.967865 F\n0.190664 0.672926 0.711539 F\n0.309336 0.672926 0.211539 F\n0.254819 0.637728 0.467865 F\n0.745181 0.362272 0.532135 F\n0.690664 0.327074 0.788461 F\n0.809336 0.327074 0.288461 F\n0.754819 0.362272 0.032135 F\n",
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{
"id": "mp-814",
"created_at": "2022-09-04T14:46:21.180787Z",
"structure_string": "Dy1 Se1\n1.0\n0.000000 2.882396 2.882396\n2.882396 0.000000 2.882396\n2.882396 2.882396 0.000000\nDy Se\n1 1\ndirect\n0.000000 0.000000 0.000000 Dy\n0.500000 0.500000 0.500000 Se\n",
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"formula_full": "Dy1 Se1",
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{
"id": "mp-1235243",
"created_at": "2022-09-04T14:46:21.181342Z",
"structure_string": "Li1 Mn4 Co2 O12\n1.0\n5.071546 0.009572 -0.077094\n2.531188 4.385863 0.001305\n-0.150085 0.089218 10.235047\nLi Mn Co O\n1 4 2 12\ndirect\n0.498662 0.844058 0.250020 Li\n0.336535 0.328694 0.998636 Mn\n0.332373 0.834773 0.508410 Mn\n0.663448 0.166016 0.501277 Mn\n0.667632 0.667659 0.991576 Mn\n0.002061 0.999795 0.995145 Co\n0.997093 0.502356 0.504876 Co\n0.001170 0.163436 0.596469 O\n0.007981 0.332508 0.091711 O\n0.998507 0.665012 0.903601 O\n0.338671 0.008079 0.898476 O\n0.993204 0.840247 0.408273 O\n0.339112 0.148275 0.401866 O\n0.342718 0.492615 0.597393 O\n0.348333 0.665990 0.094471 O\n0.658807 0.986774 0.098712 O\n0.659773 0.333122 0.903216 O\n0.649694 0.514278 0.404998 O\n0.664227 0.843814 0.600874 O\n",
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"formula_full": "Li1 Mn4 Co2 O12",
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{
"id": "mp-570974",
"created_at": "2022-09-04T14:46:21.121300Z",
"structure_string": "Be16 Cl32\n1.0\n-5.582884 5.582884 9.070764\n5.582884 -5.582884 9.070764\n5.582884 5.582884 -9.070764\nBe Cl\n16 32\ndirect\n0.811106 0.012750 0.951419 Be\n0.061331 0.859687 0.048581 Be\n0.987250 0.938669 0.798356 Be\n0.762750 0.311331 0.701644 Be\n0.262750 0.561106 0.451419 Be\n0.438894 0.890313 0.701644 Be\n0.188669 0.737250 0.298356 Be\n0.561331 0.512750 0.201644 Be\n0.938894 0.237250 0.548581 Be\n0.109687 0.811331 0.548581 Be\n0.140313 0.188894 0.201644 Be\n0.311106 0.359687 0.798356 Be\n0.609687 0.061106 0.298356 Be\n0.688669 0.390313 0.451419 Be\n0.640313 0.438669 0.951419 Be\n0.487250 0.688894 0.048581 Be\n0.958733 0.875000 0.583733 Cl\n0.791267 0.375000 0.916267 Cl\n0.630813 0.630813 0.000000 Cl\n0.042870 0.797522 0.341072 Cl\n0.951798 0.206450 0.158928 Cl\n0.619187 0.119187 0.500000 Cl\n0.456450 0.701798 0.658928 Cl\n0.542870 0.201798 0.245348 Cl\n0.625000 0.041267 0.916267 Cl\n0.880813 0.380813 0.500000 Cl\n0.793550 0.952478 0.745348 Cl\n0.707130 0.452478 0.158928 Cl\n0.458733 0.875000 0.083733 Cl\n0.869187 0.869187 0.000000 Cl\n0.625000 0.541267 0.416267 Cl\n0.798202 0.043550 0.341072 Cl\n0.119187 0.619187 0.500000 Cl\n0.547522 0.706450 0.254652 Cl\n0.702478 0.457130 0.658928 Cl\n0.207130 0.048202 0.254652 Cl\n0.298202 0.957130 0.754652 Cl\n0.125000 0.708733 0.083733 Cl\n0.291267 0.375000 0.416267 Cl\n0.451798 0.292870 0.745348 Cl\n0.956450 0.297522 0.754652 Cl\n0.047522 0.792870 0.841072 Cl\n0.369187 0.369187 0.000000 Cl\n0.293550 0.548202 0.841072 Cl\n0.202478 0.543550 0.245348 Cl\n0.130813 0.130813 0.000000 Cl\n0.125000 0.208733 0.583733 Cl\n0.380813 0.880813 0.500000 Cl\n",
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{
"id": "mp-1246665",
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"structure_string": "Li2 Cr4 N6\n1.0\n5.563723 -0.015379 0.000000\n-2.793967 4.840698 0.000000\n0.000000 0.000000 5.033906\nLi Cr N\n2 4 6\ndirect\n0.000000 0.661039 0.484466 Li\n0.000000 0.338961 0.984466 Li\n0.332235 0.331448 0.488285 Cr\n0.667765 0.999213 0.488285 Cr\n0.667765 0.668552 0.988285 Cr\n0.332235 0.000787 0.988285 Cr\n0.374419 0.335361 0.860644 N\n0.625581 0.960941 0.860644 N\n0.625581 0.664639 0.360644 N\n0.374419 0.039059 0.360644 N\n0.000000 0.708182 0.905675 N\n0.000000 0.291818 0.405675 N\n",
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"volume": 135.35838167229875,
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{
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"structure_string": "Sr2 Ce2 Eu2 Sb2 O12\n1.0\n5.971701 0.000000 0.000000\n0.000000 5.971701 -0.000000\n0.000000 0.000000 8.653254\nSr Ce Eu Sb O\n2 2 2 2 12\ndirect\n0.500000 0.000000 0.250000 Sr\n-0.000000 0.500000 0.750000 Sr\n-0.000000 0.000000 0.000000 Ce\n0.500000 0.500000 0.500000 Ce\n-0.000000 0.500000 0.250000 Eu\n0.500000 0.000000 0.750000 Eu\n-0.000000 0.000000 0.500000 Sb\n0.500000 0.500000 0.000000 Sb\n-0.000000 0.000000 0.260373 O\n0.500000 0.500000 0.239627 O\n-0.000000 0.000000 0.739627 O\n0.500000 0.500000 0.760373 O\n0.336329 0.191978 0.997558 O\n0.663671 0.808022 0.997558 O\n0.808022 0.336329 0.002442 O\n0.191978 0.663671 0.002442 O\n0.836329 0.308022 0.497558 O\n0.163671 0.691978 0.497558 O\n0.308022 0.163671 0.502442 O\n0.691978 0.836329 0.502442 O\n",
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{
"id": "mp-753552",
"created_at": "2022-09-04T14:46:23.786110Z",
"structure_string": "Cu8 Pt2 O10\n1.0\n2.911170 0.000000 0.000000\n0.000000 6.036784 0.000000\n0.000000 1.615620 13.135328\nCu Pt O\n8 2 10\ndirect\n0.500000 0.699479 0.701290 Cu\n0.500000 0.101926 0.098407 Cu\n0.500000 0.300521 0.298710 Cu\n0.500000 0.898074 0.901593 Cu\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.500000 Cu\n0.000000 0.597641 0.096233 Cu\n0.000000 0.402359 0.903767 Cu\n0.000000 0.199938 0.701393 Pt\n0.000000 0.800062 0.298607 Pt\n0.000000 0.895281 0.648248 O\n0.000000 0.104719 0.351752 O\n0.000000 0.503751 0.754674 O\n0.000000 0.700047 0.452338 O\n0.000000 0.898302 0.145159 O\n0.000000 0.101698 0.854841 O\n0.000000 0.299953 0.547662 O\n0.000000 0.496249 0.245326 O\n0.000000 0.701192 0.949424 O\n0.000000 0.298808 0.050576 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Cu",
"Pt",
"O"
],
"chemical_system": "Cu-O-Pt",
"density": 7.614443044525325,
"density_atomic": 0.08663948653128593,
"volume": 230.8416266153413,
"volume_molar": 6.950803843724738,
"formula_full": "Cu8 Pt2 O10",
"formula_reduced": "Cu4PtO5",
"formula_anonymous": "AB4C5",
"energy": -112.5273973,
"energy_per_atom": -5.626369865,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -105.6573973,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.3769271,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:35.633000Z",
"spacegroup": 10
},
{
"id": "mp-1272815",
"created_at": "2022-09-04T14:46:23.829295Z",
"structure_string": "Sr4 Co4 O12\n1.0\n3.882142 0.000000 3.882167\n-3.879159 3.909025 3.879110\n-3.879130 -3.908958 3.879079\nSr Co O\n4 4 12\ndirect\n0.500035 0.746416 0.251954 Sr\n0.000010 0.007810 0.498409 Sr\n0.500035 0.251983 0.746413 Sr\n0.000011 0.498418 0.007790 Sr\n0.000060 0.500709 0.500707 Co\n0.499995 0.751510 0.751337 Co\n0.000168 0.006994 0.006990 Co\n0.500108 0.250590 0.250545 Co\n0.263286 0.633449 0.633455 O\n0.741351 0.870737 0.870767 O\n0.251439 0.119603 0.119623 O\n0.746175 0.371382 0.371418 O\n0.999963 0.742566 0.261642 O\n0.499892 0.012214 0.478857 O\n0.999958 0.261625 0.742580 O\n0.499897 0.478817 0.012233 O\n0.253702 0.371335 0.371371 O\n0.736850 0.633462 0.633472 O\n0.258533 0.870724 0.870757 O\n0.748534 0.119657 0.119679 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Sr",
"Co",
"O"
],
"chemical_system": "Co-O-Sr",
"density": 5.4879828648204,
"density_atomic": 0.08493746681137308,
"volume": 235.46734734172708,
"volume_molar": 7.0900875503784615,
"formula_full": "Sr4 Co4 O12",
"formula_reduced": "SrCoO3",
"formula_anonymous": "ABC3",
"energy": -133.88399087,
"energy_per_atom": -6.6941995435,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -119.08799087,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.794274,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:31.930000Z",
"spacegroup": 38
}
]
}