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{
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{
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"formula_full": "Na4 Li4 Ti12 O28",
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{
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"structure_string": "Mn4 Nb2 P24\n1.0\n2.895786 8.056593 0.000000\n-2.895786 8.056593 0.000000\n0.000000 4.624202 9.634225\nMn Nb P\n4 2 24\ndirect\n0.372028 0.992413 0.454336 Mn\n0.007587 0.627972 0.045664 Mn\n0.627972 0.007587 0.545664 Mn\n0.992413 0.372028 0.954336 Mn\n0.304134 0.695866 0.250000 Nb\n0.695866 0.304134 0.750000 Nb\n0.595975 0.951542 0.074180 P\n0.048458 0.404025 0.425820 P\n0.404025 0.048458 0.925820 P\n0.951542 0.595975 0.574180 P\n0.583118 0.291897 0.165302 P\n0.708103 0.416882 0.334698 P\n0.980170 0.332194 0.758128 P\n0.667806 0.019830 0.741872 P\n0.019830 0.667806 0.241872 P\n0.332194 0.980170 0.258128 P\n0.015902 0.917846 0.927735 P\n0.082154 0.984098 0.572265 P\n0.984098 0.082154 0.072265 P\n0.917846 0.015902 0.427735 P\n0.333161 0.432776 0.504157 P\n0.567224 0.666839 0.995843 P\n0.666839 0.567224 0.495843 P\n0.432776 0.333161 0.004157 P\n0.994773 0.649115 0.835586 P\n0.350885 0.005227 0.664414 P\n0.005227 0.350885 0.164414 P\n0.649115 0.994773 0.335586 P\n0.291897 0.583118 0.665302 P\n0.416882 0.708103 0.834698 P\n",
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"volume": 449.536199051192,
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"formula_full": "Mn4 Nb2 P24",
"formula_reduced": "Mn2NbP12",
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"energy": -198.17397487,
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},
{
"id": "mp-1222327",
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"structure_string": "Li1 Nd1 Mo2 O8\n1.0\n-2.654021 2.654021 5.730564\n2.654021 -2.654021 5.730564\n2.654021 2.654021 -5.730564\nLi Nd Mo O\n1 1 2 8\ndirect\n0.750000 0.250000 0.500000 Li\n0.500000 0.500000 0.000000 Nd\n0.250000 0.750000 0.500000 Mo\n0.000000 0.000000 0.000000 Mo\n0.485172 0.594378 0.406007 O\n0.188371 0.079164 0.593993 O\n0.330055 0.235088 0.397356 O\n0.837732 0.932699 0.602644 O\n0.764912 0.162268 0.094968 O\n0.067301 0.669945 0.905032 O\n0.920836 0.514828 0.109207 O\n0.405622 0.811629 0.890793 O\n",
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],
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"density_atomic": 0.07432162175556703,
"volume": 161.46041645143654,
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"formula_full": "Li1 Nd1 Mo2 O8",
"formula_reduced": "LiNd(MoO4)2",
"formula_anonymous": "ABC2D8",
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{
"id": "mp-1097494",
"created_at": "2022-09-04T14:45:20.502802Z",
"structure_string": "Mg1 Pd2 Pb1\n1.0\n-5.162783 5.879103 8.314215\n5.162783 -5.879103 8.314215\n5.162783 5.879103 -8.314215\nMg Pd Pb\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Mg\n0.000000 0.252112 0.252112 Pd\n0.000000 0.747888 0.747888 Pd\n0.000000 0.500000 0.500000 Pb\n",
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"volume": 1009.4299414128716,
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"spacegroup": 71
},
{
"id": "mp-1073728",
"created_at": "2022-09-04T14:45:20.896012Z",
"structure_string": "Mg2 Si2\n1.0\n3.617669 0.000000 0.000000\n0.000000 4.444750 0.000000\n0.000000 1.831498 4.791127\nMg Si\n2 2\ndirect\n0.750000 0.659422 0.716522 Mg\n0.250000 0.340578 0.283478 Mg\n0.250000 0.123462 0.846856 Si\n0.750000 0.876538 0.153144 Si\n",
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"density": 2.2584879947884082,
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"formula_full": "Mg2 Si2",
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},
{
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"structure_string": "Ho1 Co4 Cu1\n1.0\n0.000000 0.000000 -3.977000\n-2.455860 -4.250965 0.000000\n-2.452635 4.249103 0.000000\nHo Co Cu\n1 4 1\ndirect\n0.000000 0.999987 0.000005 Ho\n0.000000 0.666560 0.333263 Co\n0.500000 0.500845 0.001700 Co\n0.500000 0.500843 0.499151 Co\n0.500000 0.998270 0.499137 Co\n0.000000 0.333395 0.666744 Cu\n",
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{
"id": "mp-1101024",
"created_at": "2022-09-04T14:45:20.855293Z",
"structure_string": "Ti4 Zn8 O16\n1.0\n6.074403 0.000000 0.000000\n0.000000 6.074403 0.000000\n0.000000 0.000000 12.834414\nTi Zn O\n4 8 16\ndirect\n0.153669 0.500000 0.250000 Ti\n0.500000 0.846331 0.500000 Ti\n0.500000 0.153669 0.000000 Ti\n0.846331 0.500000 0.750000 Ti\n0.000000 0.449665 0.000000 Zn\n0.000000 0.550335 0.500000 Zn\n0.361443 0.361443 0.625000 Zn\n0.361443 0.638557 0.875000 Zn\n0.449665 0.000000 0.250000 Zn\n0.550335 0.000000 0.750000 Zn\n0.638557 0.361443 0.375000 Zn\n0.638557 0.638557 0.125000 Zn\n0.572993 0.044147 0.395990 O\n0.572993 0.955853 0.104010 O\n0.378878 0.701661 0.248809 O\n0.378878 0.298339 0.251191 O\n0.044147 0.572993 0.854010 O\n0.044147 0.427007 0.645990 O\n0.701661 0.378878 0.001191 O\n0.701661 0.621122 0.498809 O\n0.298339 0.378878 0.998809 O\n0.298339 0.621122 0.501191 O\n0.955853 0.572993 0.145990 O\n0.955853 0.427007 0.354010 O\n0.621122 0.701661 0.751191 O\n0.621122 0.298339 0.748809 O\n0.427007 0.044147 0.604010 O\n0.427007 0.955853 0.895990 O\n",
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{
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"structure_string": "Fe4 Pb6 F24\n1.0\n7.537985 0.000000 0.000000\n-0.880749 7.762945 0.000000\n-3.096477 -3.834764 8.746891\nFe Pb F\n4 6 24\ndirect\n0.673030 0.735360 0.434528 Fe\n0.326970 0.264640 0.565472 Fe\n0.010987 0.205382 0.790339 Fe\n0.989013 0.794618 0.209661 Fe\n0.594747 0.231275 0.969200 Pb\n0.405253 0.768725 0.030800 Pb\n0.235107 0.780870 0.618482 Pb\n0.764893 0.219130 0.381518 Pb\n0.810592 0.668693 0.797354 Pb\n0.189408 0.331307 0.202646 Pb\n0.859265 0.318458 0.203835 F\n0.140735 0.681542 0.796165 F\n0.516047 0.888296 0.859389 F\n0.483953 0.111704 0.140611 F\n0.567418 0.897701 0.341362 F\n0.432582 0.102299 0.658638 F\n0.821640 0.584003 0.530761 F\n0.178360 0.415997 0.469239 F\n0.487387 0.289565 0.454048 F\n0.512613 0.710435 0.545952 F\n0.107551 0.848926 0.075775 F\n0.892449 0.151074 0.924225 F\n0.192070 0.418344 0.969427 F\n0.807930 0.581656 0.030573 F\n0.202218 0.064754 0.832580 F\n0.797782 0.935246 0.167420 F\n0.168921 0.649024 0.267999 F\n0.831079 0.350976 0.732001 F\n0.158559 0.037085 0.376493 F\n0.841441 0.962915 0.623507 F\n0.107667 0.241804 0.636650 F\n0.892333 0.758196 0.363350 F\n0.476551 0.485204 0.747757 F\n0.523449 0.514796 0.252243 F\n",
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"formula_full": "Fe4 Pb6 F24",
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{
"id": "mp-1232979",
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"structure_string": "Li1 Er4 Zr4 O14\n1.0\n3.170841 0.000000 2.242125\n0.197742 7.178900 13.173093\n0.187070 -0.022042 13.188185\nLi Er Zr O\n1 4 4 14\ndirect\n0.500000 0.250000 0.000000 Li\n0.000000 0.250000 0.000000 Er\n0.942566 0.994910 0.533807 Er\n0.000000 0.750000 0.500000 Er\n0.057434 0.505090 0.466193 Er\n0.014349 0.997283 0.995542 Zr\n0.985651 0.502717 0.004458 Zr\n0.000000 0.250000 0.500000 Zr\n0.000000 0.750000 0.000000 Zr\n0.235226 0.004748 0.127639 O\n0.207755 0.224492 0.171631 O\n0.236773 0.998097 0.633515 O\n0.271279 0.501507 0.112853 O\n0.275055 0.227268 0.635204 O\n0.274680 0.771901 0.090760 O\n0.724945 0.272732 0.364796 O\n0.728721 0.998493 0.887147 O\n0.763227 0.501903 0.366485 O\n0.792245 0.275508 0.828369 O\n0.764011 0.722555 0.395440 O\n0.235989 0.777445 0.604560 O\n0.764774 0.495252 0.872361 O\n0.725320 0.728099 0.909240 O\n",
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{
"id": "mp-1029357",
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"structure_string": "Na2 Zn2 N2\n1.0\n1.725184 -2.988107 0.000000\n1.725184 2.988107 0.000000\n0.000000 0.000000 8.687220\nNa Zn N\n2 2 2\ndirect\n0.666667 0.333333 0.761086 Na\n0.333333 0.666667 0.261086 Na\n0.000000 0.000000 0.530924 Zn\n0.000000 0.000000 0.030924 Zn\n0.333333 0.666667 0.552630 N\n0.666667 0.333333 0.052630 N\n",
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{
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"created_at": "2022-09-04T14:45:20.963116Z",
"structure_string": "V8 O10 F14\n1.0\n5.269167 0.000000 0.000000\n2.617595 4.670879 0.000000\n2.510096 0.815136 17.127543\nV O F\n8 10 14\ndirect\n0.358698 0.396357 0.879705 V\n0.860619 0.909276 0.380176 V\n0.703456 0.789719 0.748191 V\n0.206012 0.294440 0.247706 V\n0.126026 0.147781 0.631241 V\n0.630552 0.654424 0.131036 V\n0.982686 0.980937 0.003033 V\n0.478134 0.528331 0.505358 V\n0.266959 0.678586 0.933016 O\n0.764440 0.185254 0.435348 O\n0.495944 0.053039 0.809994 O\n0.016642 0.425824 0.686655 O\n0.999715 0.555654 0.309389 O\n0.507771 0.907281 0.670008 O\n0.013987 0.405114 0.169034 O\n0.804604 0.799603 0.042272 O\n0.521905 0.924961 0.189296 O\n0.246140 0.803604 0.561213 O\n0.756616 0.163906 0.912834 F\n0.970474 0.935562 0.710304 F\n0.262024 0.667559 0.412395 F\n0.474202 0.435670 0.208811 F\n0.213990 0.192097 0.957740 F\n0.993955 0.564716 0.831115 F\n0.498834 0.069073 0.332078 F\n0.290768 0.286035 0.538066 F\n0.732785 0.691554 0.460065 F\n0.752838 0.309718 0.583853 F\n0.541437 0.538217 0.787733 F\n0.043315 0.042103 0.288292 F\n0.730640 0.329199 0.060582 F\n0.253830 0.834402 0.083461 F\n",
"nsites": 32,
"nelements": 3,
"elements": [
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"O",
"F"
],
"chemical_system": "F-O-V",
"density": 3.283378530151615,
"density_atomic": 0.07591268134555103,
"volume": 421.53694788275857,
"volume_molar": 7.932983861533613,
"formula_full": "V8 O10 F14",
"formula_reduced": "V4O5F7",
"formula_anonymous": "A4B5C7",
"energy": -236.87497034,
"energy_per_atom": -7.402342823125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -209.93697034,
"band_gap": 1.5538,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0005087,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:04.150000Z",
"spacegroup": 1
},
{
"id": "mp-1234702",
"created_at": "2022-09-04T14:45:21.077056Z",
"structure_string": "Mg1 Fe3 Co5 O16\n1.0\n5.804718 -0.006240 -0.104098\n-2.907919 5.031114 -0.002025\n-0.164908 -0.098542 8.903514\nMg Fe Co O\n1 3 5 16\ndirect\n0.644237 0.821171 0.951507 Mg\n0.683549 0.841429 0.249745 Fe\n0.829652 0.657546 0.693491 Fe\n0.828982 0.172125 0.694613 Fe\n0.182318 0.842174 0.205344 Co\n0.317007 0.659497 0.481492 Co\n0.182238 0.340128 0.205596 Co\n0.323038 0.162271 0.702489 Co\n0.681476 0.340119 0.985930 Co\n0.169337 0.821859 0.596845 O\n0.050092 0.525260 0.324036 O\n0.348788 0.674022 0.106319 O\n0.045121 0.022420 0.317123 O\n0.976611 0.990833 0.808551 O\n0.167222 0.349372 0.596903 O\n0.462399 0.956907 0.352183 O\n0.461864 0.505490 0.352976 O\n0.341912 0.170585 0.105891 O\n0.640826 0.821126 0.591321 O\n0.524233 0.474905 0.847196 O\n0.526143 0.047877 0.847448 O\n0.651392 0.322781 0.587068 O\n0.838055 0.674288 0.100672 O\n0.952087 0.475663 0.847428 O\n0.838089 0.163679 0.101052 O\n",
"nsites": 25,
"nelements": 4,
"elements": [
"Mg",
"Fe",
"Co",
"O"
],
"chemical_system": "Co-Fe-Mg-O",
"density": 4.746820492604436,
"density_atomic": 0.09624969946417303,
"volume": 259.74107076880523,
"volume_molar": 6.256789157291466,
"formula_full": "Mg1 Fe3 Co5 O16",
"formula_reduced": "MgFe3Co5O16",
"formula_anonymous": "AB3C5D16",
"energy": -172.75181429999998,
"energy_per_atom": -6.910072571999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -146.8018143,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.9999986,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:06.820000Z",
"spacegroup": 8
}
]
}