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{
"id": "mp-1309291",
"created_at": "2022-09-04T14:48:10.705252Z",
"structure_string": "Li4 Cr2 Co6 O16\n1.0\n-0.035102 3.370788 -4.782514\n-8.861516 -1.661343 -4.834092\n-2.957730 5.060380 -0.018946\nLi Cr Co O\n4 2 6 16\ndirect\n0.566071 0.316977 0.551977 Li\n0.058401 0.816803 0.051365 Li\n0.941594 0.183195 0.948644 Li\n0.433940 0.683024 0.448012 Li\n0.254259 0.251254 0.252642 Cr\n0.745700 0.748766 0.747392 Cr\n0.500016 0.500001 0.999990 Co\n0.999978 0.500009 0.999984 Co\n0.000018 0.499996 0.499996 Co\n0.000014 0.000001 0.499991 Co\n0.499956 0.000015 0.499981 Co\n0.500014 0.999994 0.000013 Co\n0.883287 0.391169 0.882294 O\n0.364274 0.895437 0.384360 O\n0.635730 0.104559 0.615660 O\n0.116744 0.608827 0.117698 O\n0.368450 0.387735 0.340823 O\n0.854932 0.882413 0.849412 O\n0.906498 0.385277 0.343760 O\n0.401350 0.887415 0.843518 O\n0.355519 0.387925 0.904888 O\n0.841469 0.884044 0.400788 O\n0.158537 0.115948 0.599218 O\n0.644509 0.612064 0.095107 O\n0.598622 0.112579 0.156519 O\n0.093493 0.614731 0.656230 O\n0.145069 0.117578 0.150586 O\n0.631556 0.612264 0.659155 O\n",
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{
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"created_at": "2022-09-04T14:48:11.062503Z",
"structure_string": "Ce4 Mg2 Cu4\n1.0\n7.728352 0.000000 0.000000\n0.000000 7.728352 0.000000\n0.000000 0.000000 3.751761\nCe Mg Cu\n4 2 4\ndirect\n0.326237 0.826237 0.500000 Ce\n0.826237 0.673763 0.500000 Ce\n0.173763 0.326237 0.500000 Ce\n0.673763 0.173763 0.500000 Ce\n0.500000 0.500000 0.000000 Mg\n0.000000 0.000000 0.000000 Mg\n0.121347 0.621347 0.000000 Cu\n0.621347 0.878653 0.000000 Cu\n0.878653 0.378653 0.000000 Cu\n0.378653 0.121347 0.000000 Cu\n",
"nsites": 10,
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"density": 6.397064883959767,
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"volume": 224.08302237942382,
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"formula_full": "Ce4 Mg2 Cu4",
"formula_reduced": "Ce2MgCu2",
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"spacegroup": 127
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{
"id": "mp-568153",
"created_at": "2022-09-04T14:48:10.668346Z",
"structure_string": "Al44 Mo10\n1.0\n0.000000 4.594467 36.956260\n2.472704 0.000000 36.956260\n2.472704 4.594467 0.000000\nAl Mo\n44 10\ndirect\n0.939233 0.769422 0.603464 Al\n0.400305 0.267289 0.049403 Al\n0.546975 0.935592 0.408722 Al\n0.723040 0.405405 0.441469 Al\n0.391706 0.552706 0.256229 Al\n0.697294 0.858294 0.450640 Al\n0.283003 0.049403 0.267289 Al\n0.993771 0.450640 0.858294 Al\n0.408000 0.997706 0.346569 Al\n0.799360 0.256229 0.552706 Al\n0.439561 0.022766 0.980896 Al\n0.120751 0.123671 0.792392 Al\n0.846620 0.836233 0.160131 Al\n0.646536 0.562119 0.310767 Al\n0.142509 0.430886 0.567910 Al\n0.556777 0.980896 0.022766 Al\n0.682090 0.391306 0.107491 Al\n0.844595 0.526960 0.819914 Al\n0.687881 0.603464 0.769422 Al\n0.480578 0.310767 0.562119 Al\n0.963186 0.792392 0.123671 Al\n0.108710 0.408722 0.935592 Al\n0.269104 0.693223 0.810439 Al\n0.841278 0.141290 0.703025 Al\n0.413767 0.403380 0.092984 Al\n0.157016 0.160131 0.836233 Al\n0.633797 0.514899 0.999928 Al\n0.227234 0.810439 0.693223 Al\n0.858694 0.567910 0.430886 Al\n0.982711 0.849695 0.966997 Al\n0.819114 0.107491 0.391306 Al\n0.314408 0.703025 0.141290 Al\n0.250072 0.398624 0.616203 Al\n0.126329 0.129249 0.286814 Al\n0.808531 0.819914 0.526960 Al\n0.851376 0.999928 0.514899 Al\n0.252294 0.842000 0.002275 Al\n0.903431 0.002275 0.842000 Al\n0.200597 0.966997 0.849695 Al\n0.247725 0.346569 0.997706 Al\n0.457608 0.286814 0.129249 Al\n0.089869 0.092984 0.403380 Al\n0.735101 0.616203 0.398624 Al\n0.430086 0.441469 0.405405 Al\n0.942264 0.839705 0.632085 Mo\n0.301762 0.088532 0.909622 Mo\n0.340378 0.549916 0.948238 Mo\n0.617915 0.664054 0.307736 Mo\n0.585946 0.632085 0.839705 Mo\n0.000433 0.499567 0.499567 Mo\n0.410295 0.307736 0.664054 Mo\n0.161468 0.948238 0.549916 Mo\n0.700084 0.909622 0.088532 Mo\n0.750433 0.249567 0.249567 Mo\n",
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"elements": [
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"density": 4.244948798114864,
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"formula_full": "Al44 Mo10",
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"total_magnetization": 2.78e-05,
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"updated_at": "2021-11-28T01:38:29.426000Z",
"spacegroup": 43
},
{
"id": "mp-1208310",
"created_at": "2022-09-04T14:48:10.685117Z",
"structure_string": "Tb4 Si4 Pd8\n1.0\n5.571846 0.000000 0.000000\n0.000000 6.991841 0.000000\n0.000000 0.000000 7.385618\nTb Si Pd\n4 4 8\ndirect\n0.142764 0.750000 0.528156 Tb\n0.857236 0.250000 0.471844 Tb\n0.642764 0.250000 0.971844 Tb\n0.357236 0.750000 0.028156 Tb\n0.856128 0.750000 0.877543 Si\n0.143872 0.250000 0.122457 Si\n0.356128 0.250000 0.622457 Si\n0.643872 0.750000 0.377543 Si\n0.593926 0.551255 0.677153 Pd\n0.406074 0.448745 0.322847 Pd\n0.093926 0.448745 0.822847 Pd\n0.406074 0.051255 0.322847 Pd\n0.906074 0.551255 0.177153 Pd\n0.593926 0.948745 0.677153 Pd\n0.906074 0.948745 0.177153 Pd\n0.093926 0.051255 0.822847 Pd\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "Pd-Si-Tb",
"density": 9.230593443074142,
"density_atomic": 0.05560866811385848,
"volume": 287.72492747425775,
"volume_molar": 10.829500083817322,
"formula_full": "Tb4 Si4 Pd8",
"formula_reduced": "TbSiPd2",
"formula_anonymous": "ABC2",
"energy": -97.33451894,
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"updated_at": "2021-11-28T01:38:35.080000Z",
"spacegroup": 62
},
{
"id": "mp-973109",
"created_at": "2022-09-04T14:48:10.689993Z",
"structure_string": "Nd1 Y1 Ir2\n1.0\n0.000000 3.496966 3.496966\n3.496966 0.000000 3.496966\n3.496966 3.496966 0.000000\nNd Y Ir\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Nd\n0.000000 0.000000 0.000000 Y\n0.250000 0.250000 0.250000 Ir\n0.750000 0.750000 0.750000 Ir\n",
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"density": 11.990558064157408,
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"volume": 85.52719425241912,
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"formula_full": "Nd1 Y1 Ir2",
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"updated_at": "2021-11-28T01:38:22.995000Z",
"spacegroup": 225
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{
"id": "mp-1222743",
"created_at": "2022-09-04T14:48:10.692437Z",
"structure_string": "Li2 Lu1 U1 S4\n1.0\n-2.695792 2.695792 5.491267\n2.695792 -2.695792 5.491267\n2.695792 2.695792 -5.491267\nLi Lu U S\n2 1 1 4\ndirect\n0.500000 0.500000 0.000000 Li\n0.250000 0.750000 0.500000 Li\n0.000000 0.000000 0.000000 Lu\n0.750000 0.250000 0.500000 U\n0.000751 0.500751 0.500000 S\n0.756014 0.756014 0.000000 S\n0.499249 0.999249 0.500000 S\n0.243986 0.243986 0.000000 S\n",
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"elements": [
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"density": 5.774902696638691,
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"volume": 159.62661802808023,
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"formula_full": "Li2 Lu1 U1 S4",
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"spacegroup": 119
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{
"id": "mp-1219230",
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"structure_string": "Sm2 V1 Co16\n1.0\n-4.188173 2.418042 4.075563\n0.000000 -4.836085 4.075563\n4.188173 2.418042 4.075563\nSm V Co\n2 1 16\ndirect\n0.656616 0.656616 0.656616 Sm\n0.350635 0.350635 0.350635 Sm\n0.091300 0.091300 0.091300 V\n0.343246 0.851128 0.343246 Co\n0.851128 0.343246 0.343246 Co\n0.343246 0.343246 0.851128 Co\n0.657391 0.148185 0.657391 Co\n0.148185 0.657391 0.657391 Co\n0.657391 0.657391 0.148185 Co\n0.710214 0.998296 0.288584 Co\n0.998296 0.288584 0.710214 Co\n0.288584 0.710214 0.998296 Co\n0.998296 0.710214 0.288584 Co\n0.710214 0.288584 0.998296 Co\n0.288584 0.998296 0.710214 Co\n0.000990 0.499981 0.000990 Co\n0.499981 0.000990 0.000990 Co\n0.000990 0.000990 0.499981 Co\n0.904710 0.904710 0.904710 Co\n",
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{
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"structure_string": "Ta4 Ti2 O12\n1.0\n3.423848 4.572327 0.000000\n-3.423848 4.572327 0.000000\n0.000000 3.080130 6.807173\nTa Ti O\n4 2 12\ndirect\n0.828805 0.828805 0.671457 Ta\n0.821418 0.821418 0.173192 Ta\n0.171195 0.171195 0.328543 Ta\n0.178582 0.178582 0.826808 Ta\n0.500000 0.500000 0.500000 Ti\n0.500000 0.500000 0.000000 Ti\n0.124770 0.532141 0.171531 O\n0.806435 0.193565 0.500000 O\n0.398261 0.398261 0.805102 O\n0.738837 0.738837 0.466445 O\n0.065659 0.065659 0.129222 O\n0.261163 0.261163 0.533555 O\n0.601739 0.601739 0.194898 O\n0.934341 0.934341 0.870778 O\n0.875230 0.467859 0.828469 O\n0.193565 0.806435 0.500000 O\n0.532141 0.124770 0.171531 O\n0.467859 0.875230 0.828469 O\n",
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"density": 7.880872621870206,
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"volume": 213.1319420492041,
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"formula_full": "Ta4 Ti2 O12",
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{
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"structure_string": "Ir2 N2\n1.0\n1.433454 -2.482814 0.000000\n1.433454 2.482814 0.000000\n0.000000 0.000000 6.562251\nIr N\n2 2\ndirect\n0.666667 0.333333 0.527748 Ir\n0.333333 0.666667 0.027748 Ir\n0.666667 0.333333 0.847253 N\n0.333333 0.666667 0.347253 N\n",
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{
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"structure_string": "Nb3 Fe3 B3\n1.0\n3.004352 -5.203691 0.000000\n3.004352 5.203691 0.000000\n0.000000 0.000000 3.217565\nNb Fe B\n3 3 3\ndirect\n0.411119 0.411119 0.500000 Nb\n0.588881 0.000000 0.500000 Nb\n0.000000 0.588881 0.500000 Nb\n0.761293 0.761293 0.000000 Fe\n0.238707 0.000000 0.000000 Fe\n0.000000 0.238707 0.000000 Fe\n0.666667 0.333333 0.000000 B\n0.333333 0.666667 0.000000 B\n0.000000 0.000000 0.500000 B\n",
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{
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"structure_string": "Ca2 Zr1 V1 O6\n1.0\n-0.000000 -3.997191 -3.997191\n3.997191 -0.000000 -3.997191\n3.997191 -3.997191 0.000000\nCa Zr V O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ca\n0.750000 0.750000 0.750000 Ca\n-0.000000 0.000000 0.000000 Zr\n0.500000 0.500000 0.500000 V\n0.740407 0.259593 0.259593 O\n0.259593 0.740407 0.740407 O\n0.740407 0.259593 0.740407 O\n0.259593 0.740407 0.259593 O\n0.740407 0.740407 0.259593 O\n0.259593 0.259593 0.740407 O\n",
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"formula_full": "Ca2 Zr1 V1 O6",
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"energy_uncorrected": -76.86845842,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:29.430000Z",
"spacegroup": 225
},
{
"id": "mp-1039157",
"created_at": "2022-09-04T14:48:10.746599Z",
"structure_string": "Mg1 Cd1\n1.0\n0.000000 2.967908 2.967908\n2.967908 0.000000 2.967908\n2.967908 2.967908 0.000000\nMg Cd\n1 1\ndirect\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Cd\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Mg",
"Cd"
],
"chemical_system": "Cd-Mg",
"density": 4.341973233803538,
"density_atomic": 0.03825151993790555,
"volume": 52.28550403347735,
"volume_molar": 15.74353324985742,
"formula_full": "Mg1 Cd1",
"formula_reduced": "MgCd",
"formula_anonymous": "AB",
"energy": -2.22348702,
"energy_per_atom": -1.11174351,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -2.22348702,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002129,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:26.073000Z",
"spacegroup": 225
}
]
}