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{
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{
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{
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"structure_string": "Y1 Ag1 W2 O8\n1.0\n-5.236239 0.000000 0.000000\n-0.039831 -6.010011 0.000000\n2.375852 2.206977 5.346646\nY Ag W O\n1 1 2 8\ndirect\n0.000000 0.500000 0.500000 Y\n0.500000 0.000000 0.500000 Ag\n0.755072 0.830912 0.008233 W\n0.244928 0.169088 0.991767 W\n0.770133 0.569319 0.754518 O\n0.764696 0.704998 0.236561 O\n0.860293 0.024979 0.811578 O\n0.654905 0.173516 0.187232 O\n0.235304 0.295002 0.763439 O\n0.229867 0.430681 0.245482 O\n0.139707 0.975021 0.188422 O\n0.345095 0.826484 0.812768 O\n",
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],
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"formula_full": "Y1 Ag1 W2 O8",
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{
"id": "mp-1199423",
"created_at": "2022-09-04T14:47:16.263652Z",
"structure_string": "Na4 Cu1 Te2 O29\n1.0\n5.442612 0.000000 0.000000\n-2.718772 8.500613 0.000000\n-0.848952 -0.345777 14.092455\nNa Cu Te O\n4 1 2 29\ndirect\n0.622817 0.356345 0.955196 Na\n0.377183 0.643655 0.044804 Na\n0.422522 0.130908 0.674631 Na\n0.577478 0.869092 0.325369 Na\n0.000000 0.000000 0.000000 Cu\n0.764907 0.222668 0.193981 Te\n0.235093 0.777332 0.806019 Te\n0.009285 0.212653 0.018033 O\n0.990715 0.787347 0.981967 O\n0.790242 0.983593 0.105764 O\n0.209758 0.016407 0.894236 O\n0.221272 0.549081 0.198833 O\n0.778728 0.450919 0.801167 O\n0.931964 0.189684 0.434948 O\n0.068036 0.810316 0.565052 O\n0.587146 0.317244 0.111224 O\n0.412854 0.682756 0.888776 O\n0.508644 0.081202 0.254084 O\n0.491356 0.918798 0.745916 O\n0.588925 0.424881 0.740908 O\n0.411075 0.575119 0.259092 O\n0.330268 0.152422 0.854218 O\n0.669732 0.847578 0.145782 O\n0.860719 0.668218 0.031709 O\n0.139281 0.331782 0.968291 O\n0.492790 0.325131 0.480422 O\n0.507210 0.674869 0.519578 O\n0.187394 0.952739 0.552472 O\n0.812606 0.047261 0.447528 O\n0.905641 0.194923 0.658535 O\n0.094359 0.805077 0.341465 O\n0.972533 0.329276 0.625977 O\n0.027467 0.670724 0.374023 O\n0.500000 0.000000 0.500000 O\n0.397936 0.603335 0.587571 O\n0.602064 0.396665 0.412429 O\n",
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"formula_full": "Na4 Cu1 Te2 O29",
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{
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"created_at": "2022-09-04T14:47:16.264966Z",
"structure_string": "Sr3 Ti1\n1.0\n-2.753559 2.753559 5.522682\n2.753559 -2.753559 5.522682\n2.753559 2.753559 -5.522682\nSr Ti\n3 1\ndirect\n0.750000 0.250000 0.500000 Sr\n0.250000 0.750000 0.500000 Sr\n0.500000 0.500000 0.000000 Sr\n0.000000 0.000000 0.000000 Ti\n",
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{
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"created_at": "2022-09-04T14:47:16.093964Z",
"structure_string": "Sr4 Y8 Se16\n1.0\n0.000000 -4.153077 0.000000\n-12.761209 0.000000 0.000000\n0.000000 0.000000 -15.011649\nSr Y Se\n4 8 16\ndirect\n0.750000 0.739121 0.169361 Sr\n0.750000 0.239121 0.330639 Sr\n0.250000 0.260879 0.830639 Sr\n0.250000 0.760879 0.669361 Sr\n0.750000 0.057680 0.110949 Y\n0.750000 0.557680 0.389051 Y\n0.250000 0.942320 0.889051 Y\n0.250000 0.442320 0.610949 Y\n0.750000 0.086237 0.595853 Y\n0.750000 0.586237 0.904147 Y\n0.250000 0.913763 0.404147 Y\n0.250000 0.413763 0.095853 Y\n0.750000 0.298016 0.670104 Se\n0.750000 0.798016 0.829896 Se\n0.250000 0.701984 0.329896 Se\n0.250000 0.201984 0.170104 Se\n0.750000 0.371962 0.966143 Se\n0.750000 0.871962 0.533857 Se\n0.250000 0.628038 0.033857 Se\n0.250000 0.128038 0.466143 Se\n0.750000 0.466947 0.215480 Se\n0.750000 0.966947 0.284520 Se\n0.250000 0.533053 0.784520 Se\n0.250000 0.033053 0.715480 Se\n0.750000 0.093210 0.923434 Se\n0.750000 0.593210 0.576566 Se\n0.250000 0.906790 0.076566 Se\n0.250000 0.406790 0.423434 Se\n",
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{
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"structure_string": "Cr4 Hg4 O16\n1.0\n8.856266 0.000000 0.000000\n0.000000 5.604554 0.000000\n0.000000 4.892715 7.675362\nCr Hg O\n4 4 16\ndirect\n0.309477 0.628526 0.158008 Cr\n0.190523 0.628526 0.658008 Cr\n0.809477 0.371474 0.341992 Cr\n0.690523 0.371474 0.841992 Cr\n0.461690 0.089015 0.665905 Hg\n0.961690 0.910985 0.834095 Hg\n0.538310 0.910985 0.334095 Hg\n0.038310 0.089015 0.165905 Hg\n0.275910 0.302266 0.213459 O\n0.775910 0.697734 0.286541 O\n0.724090 0.697734 0.786541 O\n0.224090 0.302266 0.713459 O\n0.420268 0.779762 0.989567 O\n0.920268 0.220238 0.510433 O\n0.579732 0.220238 0.010433 O\n0.079732 0.779762 0.489567 O\n0.357741 0.812008 0.607498 O\n0.857741 0.187992 0.892502 O\n0.642259 0.187992 0.392502 O\n0.142259 0.812008 0.107498 O\n0.106765 0.614440 0.831946 O\n0.606765 0.385560 0.668054 O\n0.893235 0.385560 0.168054 O\n0.393235 0.614440 0.331946 O\n",
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{
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{
"id": "mp-697767",
"created_at": "2022-09-04T14:47:16.143240Z",
"structure_string": "Li4 Mo4 P8 O28\n1.0\n8.271793 0.000000 0.000000\n0.000000 7.321752 0.000000\n0.000000 3.517857 9.206387\nLi Mo P O\n4 4 8 28\ndirect\n0.519922 0.692560 0.274972 Li\n0.980078 0.692560 0.774972 Li\n0.019922 0.307440 0.225028 Li\n0.480078 0.307440 0.725028 Li\n0.498951 0.256210 0.251130 Mo\n0.998951 0.743790 0.248870 Mo\n0.501049 0.743790 0.748870 Mo\n0.001049 0.256210 0.751130 Mo\n0.241031 0.084493 0.042054 P\n0.282990 0.665229 0.049291 P\n0.717010 0.334771 0.950709 P\n0.758969 0.915507 0.957946 P\n0.217010 0.665229 0.549291 P\n0.258969 0.084493 0.542054 P\n0.782990 0.334771 0.450709 P\n0.741031 0.915507 0.457946 P\n0.371838 0.184730 0.095161 O\n0.081887 0.548525 0.649105 O\n0.415380 0.045669 0.633958 O\n0.915380 0.954331 0.866042 O\n0.418113 0.548525 0.149105 O\n0.581887 0.451475 0.850895 O\n0.678320 0.126080 0.935444 O\n0.887766 0.398498 0.889184 O\n0.216348 0.191502 0.878917 O\n0.290252 0.682603 0.890689 O\n0.709748 0.317397 0.109311 O\n0.387766 0.601502 0.610816 O\n0.790252 0.317397 0.609311 O\n0.628162 0.815270 0.904839 O\n0.321680 0.873920 0.064556 O\n0.283652 0.191502 0.378917 O\n0.128162 0.184730 0.595161 O\n0.584620 0.954331 0.366042 O\n0.084620 0.045669 0.133958 O\n0.871838 0.815270 0.404839 O\n0.918113 0.451475 0.350895 O\n0.209748 0.682603 0.390689 O\n0.612234 0.398498 0.389184 O\n0.112234 0.601502 0.110816 O\n0.178320 0.873920 0.564556 O\n0.716348 0.808498 0.621083 O\n0.783652 0.808498 0.121083 O\n0.821680 0.126080 0.435444 O\n",
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{
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"structure_string": "Eu2 Cd1 Pb1\n1.0\n0.000000 4.008366 4.008366\n4.008366 0.000000 4.008366\n4.008366 4.008366 0.000000\nEu Cd Pb\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Eu\n0.250000 0.250000 0.250000 Eu\n0.500000 0.500000 0.500000 Cd\n0.000000 0.000000 0.000000 Pb\n",
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{
"id": "mp-752478",
"created_at": "2022-09-04T14:47:16.104747Z",
"structure_string": "Na8 Ni2 O8\n1.0\n5.705722 0.000000 0.000000\n2.118312 5.303327 0.000000\n1.407831 2.375725 8.225646\nNa Ni O\n8 2 8\ndirect\n0.765676 0.020536 0.927654 Na\n0.256951 0.549793 0.898036 Na\n0.234324 0.979464 0.072346 Na\n0.743049 0.450207 0.101964 Na\n0.750913 0.905009 0.320917 Na\n0.246468 0.740050 0.482936 Na\n0.753532 0.259950 0.517064 Na\n0.249087 0.094991 0.679083 Na\n0.218648 0.348969 0.255422 Ni\n0.781352 0.651031 0.744578 Ni\n0.523476 0.792544 0.884142 O\n0.978409 0.331567 0.860833 O\n0.021591 0.668433 0.139167 O\n0.476524 0.207456 0.115858 O\n0.024643 0.134946 0.303405 O\n0.356497 0.341846 0.429256 O\n0.975357 0.865054 0.696595 O\n0.643503 0.658154 0.570744 O\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Na",
"Ni",
"O"
],
"chemical_system": "Na-Ni-O",
"density": 2.864053411116265,
"density_atomic": 0.07231751192894549,
"volume": 248.90236845655912,
"volume_molar": 8.327361657459907,
"formula_full": "Na8 Ni2 O8",
"formula_reduced": "Na4NiO4",
"formula_anonymous": "AB4C4",
"energy": -85.85563223,
"energy_per_atom": -4.769757346111111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -75.27763223,
"band_gap": 0.3036000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0002053,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:02.418000Z",
"spacegroup": 2
},
{
"id": "mp-1571",
"created_at": "2022-09-04T14:47:16.135715Z",
"structure_string": "Pr1 Pd3\n1.0\n4.227506 0.000000 0.000000\n0.000000 4.227506 0.000000\n0.000000 0.000000 4.227506\nPr Pd\n1 3\ndirect\n0.000000 0.000000 0.000000 Pr\n0.500000 0.500000 0.000000 Pd\n0.500000 0.000000 0.500000 Pd\n0.000000 0.500000 0.500000 Pd\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Pr",
"Pd"
],
"chemical_system": "Pd-Pr",
"density": 10.113756278924328,
"density_atomic": 0.05294284719498565,
"volume": 75.55317123894406,
"volume_molar": 11.374795801632619,
"formula_full": "Pr1 Pd3",
"formula_reduced": "PrPd3",
"formula_anonymous": "AB3",
"energy": -23.36844357,
"energy_per_atom": -5.8421108925,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -23.36844357,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002787,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:59.633000Z",
"spacegroup": 221
},
{
"id": "mp-1173962",
"created_at": "2022-09-04T14:47:16.102566Z",
"structure_string": "Li6 Mn4 O10\n1.0\n5.224248 -0.100689 -0.415747\n2.228041 5.271443 1.587275\n-0.129899 -0.070865 6.505080\nLi Mn O\n6 4 10\ndirect\n0.600012 0.300017 0.200015 Li\n0.600008 0.800018 0.200010 Li\n0.209269 0.095167 0.389326 Li\n0.990809 0.504856 0.010685 Li\n0.391221 0.697885 0.799559 Li\n0.808868 0.902059 0.600539 Li\n0.199229 0.600522 0.398305 Mn\n0.799108 0.403154 0.599392 Mn\n0.000771 0.999404 0.001692 Mn\n0.400863 0.196799 0.800532 Mn\n0.927058 0.940005 0.292081 O\n0.272950 0.660018 0.107969 O\n0.120889 0.543718 0.687099 O\n0.079052 0.056305 0.712865 O\n0.485716 0.718399 0.496940 O\n0.714227 0.881564 0.903070 O\n0.722416 0.338493 0.900304 O\n0.477542 0.261546 0.499657 O\n0.276166 0.138571 0.073755 O\n0.923824 0.461499 0.326205 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Li",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 3.8660803754080866,
"density_atomic": 0.11050077017673621,
"volume": 180.99421359698914,
"volume_molar": 5.4498631551328724,
"formula_full": "Li6 Mn4 O10",
"formula_reduced": "Li3Mn2O5",
"formula_anonymous": "A2B3C5",
"energy": -140.58871643,
"energy_per_atom": -7.0294358215,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -127.04671643,
"band_gap": 1.0029000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:04.764000Z",
"spacegroup": 2
}
]
}