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{
"id": "mp-25277",
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{
"id": "mp-676129",
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"structure_string": "Na3 Sm6 Cl18\n1.0\n6.946931 -12.032437 0.000000\n6.946931 12.032437 0.000000\n0.000000 0.000000 3.812376\nNa Sm Cl\n3 6 18\ndirect\n0.000000 0.000000 0.751716 Na\n0.666667 0.333333 0.005573 Na\n0.333333 0.666667 0.500872 Na\n0.001048 0.670128 0.749726 Sm\n0.336459 0.999567 0.249560 Sm\n0.669080 0.998952 0.749726 Sm\n0.000433 0.336892 0.249560 Sm\n0.329872 0.330920 0.749726 Sm\n0.663108 0.663541 0.249560 Sm\n0.439138 0.265656 0.249435 Cl\n0.595616 0.490924 0.750241 Cl\n0.826518 0.560862 0.249435 Cl\n0.836930 0.764806 0.749240 Cl\n0.066438 0.845232 0.249530 Cl\n0.104946 0.595923 0.250753 Cl\n0.235194 0.072124 0.749240 Cl\n0.258473 0.824062 0.748795 Cl\n0.490978 0.895054 0.250753 Cl\n0.509076 0.104691 0.750241 Cl\n0.734344 0.173482 0.249435 Cl\n0.778794 0.933562 0.249530 Cl\n0.895309 0.404384 0.750241 Cl\n0.927876 0.163070 0.749240 Cl\n0.154768 0.221206 0.249530 Cl\n0.175938 0.434411 0.748795 Cl\n0.404077 0.509022 0.250753 Cl\n0.565589 0.741527 0.748795 Cl\n",
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{
"id": "mp-1234937",
"created_at": "2022-09-04T14:42:47.113758Z",
"structure_string": "Mg1 Fe3 Co5 O16\n1.0\n5.731970 0.042068 -0.114705\n-2.830058 5.058583 0.009084\n-0.179223 -0.088718 8.928732\nMg Fe Co O\n1 3 5 16\ndirect\n0.825825 0.173166 0.446901 Mg\n0.651221 0.823405 0.190125 Fe\n0.853081 0.666352 0.707613 Fe\n0.826814 0.150640 0.742731 Fe\n0.160400 0.841537 0.201308 Co\n0.340526 0.665361 0.481536 Co\n0.166200 0.344063 0.200422 Co\n0.342261 0.167718 0.705367 Co\n0.660801 0.339582 0.984766 Co\n0.190947 0.834737 0.601535 O\n0.042355 0.506855 0.341498 O\n0.295054 0.660137 0.094726 O\n0.007252 0.019745 0.305263 O\n0.033240 0.007763 0.819112 O\n0.175104 0.337669 0.597390 O\n0.465235 0.948114 0.343266 O\n0.466161 0.517674 0.338665 O\n0.343513 0.193904 0.104195 O\n0.680967 0.850734 0.595598 O\n0.518123 0.466811 0.837344 O\n0.498902 0.041568 0.852336 O\n0.672168 0.313857 0.604802 O\n0.836858 0.664710 0.094062 O\n0.955188 0.458204 0.860463 O\n0.825138 0.182977 0.102195 O\n",
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{
"id": "mp-546633",
"created_at": "2022-09-04T14:42:47.152394Z",
"structure_string": "K1 Cl1 O4\n1.0\n0.000000 3.814509 3.814509\n3.814509 0.000000 3.814509\n3.814509 3.814509 0.000000\nK Cl O\n1 1 4\ndirect\n0.000000 0.000000 0.000000 K\n0.500000 0.500000 0.500000 Cl\n0.832664 0.389112 0.389112 O\n0.389112 0.389112 0.832664 O\n0.389112 0.832664 0.389112 O\n0.389112 0.389112 0.389112 O\n",
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{
"id": "mp-1203227",
"created_at": "2022-09-04T14:42:47.159008Z",
"structure_string": "Gd16 C8 Cl12\n1.0\n3.706976 0.000000 0.000000\n0.000000 10.694477 0.000000\n0.000000 0.000000 19.947072\nGd C Cl\n16 8 12\ndirect\n0.250000 0.139316 0.572342 Gd\n0.250000 0.639316 0.927658 Gd\n0.750000 0.860684 0.427658 Gd\n0.750000 0.360684 0.072342 Gd\n0.250000 0.637971 0.756388 Gd\n0.250000 0.137971 0.743612 Gd\n0.750000 0.362029 0.243612 Gd\n0.750000 0.862029 0.256388 Gd\n0.250000 0.100274 0.331550 Gd\n0.250000 0.600274 0.168450 Gd\n0.750000 0.899726 0.668450 Gd\n0.750000 0.399726 0.831550 Gd\n0.250000 0.123769 0.163337 Gd\n0.250000 0.623769 0.336663 Gd\n0.750000 0.876231 0.836663 Gd\n0.750000 0.376231 0.663337 Gd\n0.250000 0.863579 0.348716 C\n0.250000 0.363579 0.151284 C\n0.750000 0.136421 0.651284 C\n0.750000 0.636421 0.848716 C\n0.250000 0.388700 0.749192 C\n0.250000 0.888700 0.750808 C\n0.750000 0.611300 0.250808 C\n0.750000 0.111300 0.249192 C\n0.250000 0.379962 0.951717 Cl\n0.250000 0.879962 0.548283 Cl\n0.750000 0.620038 0.048283 Cl\n0.750000 0.120038 0.451717 Cl\n0.250000 0.887593 0.946625 Cl\n0.250000 0.387593 0.553375 Cl\n0.750000 0.112407 0.053375 Cl\n0.750000 0.612407 0.446625 Cl\n0.250000 0.360053 0.355227 Cl\n0.250000 0.860053 0.144773 Cl\n0.750000 0.639947 0.644773 Cl\n0.750000 0.139947 0.855227 Cl\n",
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{
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"created_at": "2022-09-04T14:42:47.186780Z",
"structure_string": "V8 Zn12 Ge12 O48\n1.0\n-6.091481 6.091481 6.091481\n6.091481 -6.091481 6.091481\n6.091481 6.091481 -6.091481\nV Zn Ge O\n8 12 12 48\ndirect\n0.500000 0.500000 0.500000 V\n0.500000 0.000000 0.500000 V\n0.000000 0.500000 0.500000 V\n0.500000 0.500000 0.000000 V\n0.000000 0.000000 0.500000 V\n0.000000 0.500000 0.000000 V\n0.500000 0.000000 0.000000 V\n0.000000 0.000000 0.000000 V\n0.250000 0.875000 0.625000 Zn\n0.750000 0.625000 0.875000 Zn\n0.625000 0.875000 0.750000 Zn\n0.875000 0.625000 0.250000 Zn\n0.625000 0.250000 0.875000 Zn\n0.875000 0.750000 0.625000 Zn\n0.750000 0.125000 0.375000 Zn\n0.250000 0.375000 0.125000 Zn\n0.375000 0.125000 0.250000 Zn\n0.125000 0.375000 0.750000 Zn\n0.375000 0.750000 0.125000 Zn\n0.125000 0.250000 0.375000 Zn\n0.125000 0.750000 0.875000 Ge\n0.875000 0.250000 0.125000 Ge\n0.625000 0.375000 0.250000 Ge\n0.750000 0.875000 0.125000 Ge\n0.875000 0.125000 0.750000 Ge\n0.250000 0.625000 0.375000 Ge\n0.750000 0.375000 0.625000 Ge\n0.250000 0.125000 0.875000 Ge\n0.125000 0.875000 0.250000 Ge\n0.375000 0.625000 0.750000 Ge\n0.625000 0.750000 0.375000 Ge\n0.375000 0.250000 0.625000 Ge\n0.418790 0.817229 0.791764 O\n0.872975 0.398440 0.081210 O\n0.101560 0.974535 0.682771 O\n0.525465 0.627025 0.708236 O\n0.682771 0.081210 0.708236 O\n0.627025 0.708236 0.525465 O\n0.627025 0.418790 0.101560 O\n0.708236 0.525465 0.627025 O\n0.817229 0.525465 0.398440 O\n0.974535 0.791764 0.872975 O\n0.791764 0.872975 0.974535 O\n0.708236 0.682771 0.081210 O\n0.418790 0.101560 0.627025 O\n0.398440 0.817229 0.525465 O\n0.081210 0.708236 0.682771 O\n0.101560 0.627025 0.418790 O\n0.525465 0.398440 0.817229 O\n0.081210 0.872975 0.398440 O\n0.974535 0.682771 0.101560 O\n0.182771 0.474535 0.601560 O\n0.682771 0.101560 0.974535 O\n0.791764 0.418790 0.817229 O\n0.398440 0.081210 0.872975 O\n0.872975 0.974535 0.791764 O\n0.581210 0.182771 0.208236 O\n0.127025 0.601560 0.918790 O\n0.898440 0.025465 0.317229 O\n0.474535 0.372975 0.291764 O\n0.317229 0.918790 0.291764 O\n0.372975 0.291764 0.474535 O\n0.372975 0.581210 0.898440 O\n0.291764 0.474535 0.372975 O\n0.127025 0.025465 0.208236 O\n0.601560 0.918790 0.127025 O\n0.208236 0.581210 0.182771 O\n0.182771 0.208236 0.581210 O\n0.317229 0.898440 0.025465 O\n0.025465 0.317229 0.898440 O\n0.918790 0.127025 0.601560 O\n0.474535 0.601560 0.182771 O\n0.898440 0.372975 0.581210 O\n0.918790 0.291764 0.317229 O\n0.601560 0.182771 0.474535 O\n0.581210 0.898440 0.372975 O\n0.291764 0.317229 0.918790 O\n0.208236 0.127025 0.025465 O\n0.025465 0.208236 0.127025 O\n0.817229 0.791764 0.418790 O\n",
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{
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"structure_string": "Sc12 Zn68\n1.0\n-6.900508 6.900508 6.900508\n6.900508 -6.900508 6.900508\n6.900508 6.900508 -6.900508\nSc Zn\n12 68\ndirect\n0.699923 0.511741 0.811818 Sc\n0.188182 0.300077 0.488259 Sc\n0.488259 0.188182 0.300077 Sc\n0.888105 0.188182 0.699923 Sc\n0.188182 0.699923 0.888105 Sc\n0.699923 0.888105 0.188182 Sc\n0.111895 0.811818 0.300077 Sc\n0.300077 0.111895 0.811818 Sc\n0.811818 0.300077 0.111895 Sc\n0.511741 0.811818 0.699923 Sc\n0.300077 0.488259 0.188182 Sc\n0.811818 0.699923 0.511741 Sc\n0.776193 0.915607 0.460279 Zn\n0.404388 0.000000 0.404388 Zn\n0.749474 0.403887 0.345588 Zn\n0.460279 0.544672 0.684087 Zn\n0.000000 0.404388 0.404388 Zn\n0.139414 0.455328 0.915607 Zn\n0.230936 0.909717 0.140653 Zn\n0.000000 0.595612 0.595612 Zn\n0.315395 0.315395 0.315395 Zn\n0.315913 0.539721 0.455328 Zn\n0.684087 0.460279 0.544672 Zn\n0.941701 0.596113 0.345588 Zn\n0.859347 0.769064 0.090283 Zn\n0.860586 0.776193 0.315913 Zn\n0.809877 0.309877 0.500000 Zn\n0.684087 0.139414 0.223807 Zn\n0.915607 0.139414 0.455328 Zn\n0.500000 0.190123 0.690123 Zn\n0.000000 0.000000 0.315395 Zn\n0.404388 0.404388 0.000000 Zn\n0.000000 0.315395 0.000000 Zn\n0.140653 0.230936 0.909717 Zn\n0.596113 0.654412 0.250526 Zn\n0.309877 0.500000 0.809877 Zn\n0.909717 0.678781 0.769064 Zn\n0.403887 0.654412 0.058299 Zn\n0.223807 0.084393 0.539721 Zn\n0.084393 0.860586 0.544672 Zn\n0.090283 0.859347 0.769064 Zn\n0.678781 0.769064 0.909717 Zn\n0.544672 0.084393 0.860586 Zn\n0.595612 0.000000 0.595612 Zn\n0.315913 0.860586 0.776193 Zn\n0.223807 0.684087 0.139414 Zn\n0.250526 0.596113 0.654412 Zn\n0.190123 0.690123 0.500000 Zn\n0.000000 0.684605 0.000000 Zn\n0.596113 0.345588 0.941701 Zn\n0.090283 0.321219 0.230936 Zn\n0.539721 0.223807 0.084393 Zn\n0.460279 0.776193 0.915607 Zn\n0.058299 0.403887 0.654412 Zn\n0.684605 0.000000 0.000000 Zn\n0.684605 0.684605 0.684605 Zn\n0.860586 0.544672 0.084393 Zn\n0.455328 0.915607 0.139414 Zn\n0.315395 0.000000 0.000000 Zn\n0.345588 0.941701 0.596113 Zn\n0.539721 0.455328 0.315913 Zn\n0.690123 0.500000 0.190123 Zn\n0.595612 0.595612 0.000000 Zn\n0.654412 0.250526 0.596113 Zn\n0.654412 0.058299 0.403887 Zn\n0.345588 0.749474 0.403887 Zn\n0.500000 0.809877 0.309877 Zn\n0.769064 0.909717 0.678781 Zn\n0.915607 0.460279 0.776193 Zn\n0.230936 0.090283 0.321219 Zn\n0.084393 0.539721 0.223807 Zn\n0.909717 0.140653 0.230936 Zn\n0.139414 0.223807 0.684087 Zn\n0.776193 0.315913 0.860586 Zn\n0.321219 0.230936 0.090283 Zn\n0.455328 0.315913 0.539721 Zn\n0.403887 0.345588 0.749474 Zn\n0.769064 0.090283 0.859347 Zn\n0.000000 0.000000 0.684605 Zn\n0.544672 0.684087 0.460279 Zn\n",
"nsites": 80,
"nelements": 2,
"elements": [
"Sc",
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],
"chemical_system": "Sc-Zn",
"density": 6.30100643013872,
"density_atomic": 0.060867687823045066,
"volume": 1314.3262519282237,
"volume_molar": 9.893822117093732,
"formula_full": "Sc12 Zn68",
"formula_reduced": "Sc3Zn17",
"formula_anonymous": "A3B17",
"energy": -180.63734651,
"energy_per_atom": -2.2579668313749996,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -180.63734651,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:52.668000Z",
"spacegroup": 204
},
{
"id": "mp-760206",
"created_at": "2022-09-04T14:42:47.123556Z",
"structure_string": "Li4 Mn3 Ni1 O8\n1.0\n2.988884 5.073598 0.000000\n-2.988884 5.073598 0.000000\n0.000000 3.513179 4.858445\nLi Mn Ni O\n4 3 1 8\ndirect\n0.000000 0.500000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.500000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.000000 0.000000 0.500000 Ni\n0.263942 0.263942 0.717167 O\n0.277387 0.744176 0.259056 O\n0.750378 0.750378 0.787333 O\n0.744176 0.277387 0.259056 O\n0.255824 0.722613 0.740944 O\n0.249622 0.249622 0.212667 O\n0.722613 0.255824 0.740944 O\n0.736058 0.736058 0.282833 O\n",
"nsites": 16,
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"elements": [
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"Ni",
"O"
],
"chemical_system": "Li-Mn-Ni-O",
"density": 4.274068225884072,
"density_atomic": 0.1085844366836431,
"volume": 147.3507667274218,
"volume_molar": 5.546044114540367,
"formula_full": "Li4 Mn3 Ni1 O8",
"formula_reduced": "Li4Mn3NiO8",
"formula_anonymous": "AB3C4D8",
"energy": -112.86306368,
"energy_per_atom": -7.05394148,
"energy_above_hull": null,
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"formation_energy": null,
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"updated_at": "2021-11-28T01:36:09.449000Z",
"spacegroup": 12
},
{
"id": "mp-569338",
"created_at": "2022-09-04T14:42:47.136303Z",
"structure_string": "Yb4 Al4 Pd4\n1.0\n4.255944 0.000000 0.000000\n0.000000 7.177613 0.000000\n0.000000 0.000000 7.912388\nYb Al Pd\n4 4 4\ndirect\n0.250000 0.027082 0.322824 Yb\n0.250000 0.527082 0.177176 Yb\n0.750000 0.972918 0.677176 Yb\n0.750000 0.472918 0.822824 Yb\n0.250000 0.141457 0.936115 Al\n0.250000 0.641457 0.563885 Al\n0.750000 0.858543 0.063885 Al\n0.750000 0.358543 0.436115 Al\n0.250000 0.282875 0.618376 Pd\n0.250000 0.782875 0.881624 Pd\n0.750000 0.717125 0.381624 Pd\n0.750000 0.217125 0.118376 Pd\n",
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"elements": [
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"Al",
"Pd"
],
"chemical_system": "Al-Pd-Yb",
"density": 8.421184918925832,
"density_atomic": 0.04964753916552036,
"volume": 241.70382262035378,
"volume_molar": 12.129787017082023,
"formula_full": "Yb4 Al4 Pd4",
"formula_reduced": "YbAlPd",
"formula_anonymous": "ABC",
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"updated_at": "2021-11-28T01:35:51.308000Z",
"spacegroup": 62
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{
"id": "mp-1094527",
"created_at": "2022-09-04T14:42:47.137644Z",
"structure_string": "Mg2 Sb4\n1.0\n1.608763 6.284491 0.000000\n-1.608763 6.284491 0.000000\n0.000000 2.310151 8.006655\nMg Sb\n2 4\ndirect\n0.633750 0.633750 0.493756 Mg\n0.366250 0.366250 0.506244 Mg\n0.274568 0.274568 0.205029 Sb\n0.030565 0.030565 0.223520 Sb\n0.969435 0.969435 0.776480 Sb\n0.725432 0.725432 0.794971 Sb\n",
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"elements": [
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],
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"density": 5.493978019589776,
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"volume": 161.89867302940257,
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"formula_full": "Mg2 Sb4",
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"updated_at": "2021-11-28T01:35:50.135000Z",
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}
]
}