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{
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{
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{
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"structure_string": "Li2 Ti4 P6 O22\n1.0\n4.394556 5.881454 0.000000\n-4.394556 5.881454 0.000000\n0.000000 3.839082 7.985337\nLi Ti P O\n2 4 6 22\ndirect\n0.515322 0.986886 0.261017 Li\n0.013114 0.484678 0.738983 Li\n0.889808 0.359198 0.205991 Ti\n0.359178 0.888711 0.707283 Ti\n0.640802 0.110192 0.794009 Ti\n0.111289 0.640822 0.292717 Ti\n0.548463 0.674103 0.036992 P\n0.954123 0.045877 0.000000 P\n0.676393 0.548267 0.535796 P\n0.325897 0.451537 0.963008 P\n0.045261 0.954739 0.500000 P\n0.451733 0.323607 0.464204 P\n0.991819 0.880302 0.157113 O\n0.879500 0.993485 0.656390 O\n0.754593 0.608177 0.061860 O\n0.537277 0.844166 0.874376 O\n0.388700 0.726684 0.188309 O\n0.959885 0.254085 0.003053 O\n0.608199 0.757309 0.555348 O\n0.508968 0.491032 0.000000 O\n0.846314 0.536429 0.373306 O\n0.730111 0.390678 0.687301 O\n0.253261 0.959490 0.504669 O\n0.745915 0.040115 0.996947 O\n0.273316 0.611300 0.811691 O\n0.155834 0.462723 0.125624 O\n0.493763 0.506237 0.500000 O\n0.391823 0.245407 0.938140 O\n0.040510 0.746739 0.495331 O\n0.609322 0.269889 0.312699 O\n0.463571 0.153686 0.626694 O\n0.242691 0.391801 0.444652 O\n0.119698 0.008181 0.842887 O\n0.006515 0.120500 0.343610 O\n",
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{
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"structure_string": "Cu4 C4 O12\n1.0\n6.804157 0.000000 0.000000\n0.000000 6.217696 0.000000\n0.000000 4.949511 6.607855\nCu C O\n4 4 12\ndirect\n0.512989 0.737475 0.511954 Cu\n0.012989 0.262525 0.988046 Cu\n0.987011 0.737475 0.011954 Cu\n0.487011 0.262525 0.488046 Cu\n0.164680 0.739945 0.694374 C\n0.664680 0.260055 0.805626 C\n0.335320 0.739945 0.194374 C\n0.835320 0.260055 0.305626 C\n0.310036 0.891039 0.581825 O\n0.648612 0.497136 0.760642 O\n0.148612 0.502864 0.739358 O\n0.961611 0.164852 0.246717 O\n0.810036 0.108961 0.918175 O\n0.461611 0.835148 0.253283 O\n0.538389 0.164852 0.746717 O\n0.189964 0.891039 0.081825 O\n0.038389 0.835148 0.753283 O\n0.851388 0.497136 0.260642 O\n0.351388 0.502864 0.239358 O\n0.689964 0.108961 0.418175 O\n",
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{
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{
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{
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{
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"structure_string": "Mn1 V4 Cu1 O12\n1.0\n4.582749 5.063916 0.000000\n-4.582749 5.063916 0.000000\n0.000000 1.895740 5.731459\nMn V Cu O\n1 4 1 12\ndirect\n0.084372 0.915628 0.500000 Mn\n0.790968 0.611660 0.015386 V\n0.610070 0.785891 0.520544 V\n0.388340 0.209032 0.984614 V\n0.214109 0.389930 0.479456 V\n0.912001 0.087999 0.000000 Cu\n0.957769 0.804151 0.905258 O\n0.908098 0.379562 0.033187 O\n0.794757 0.956096 0.426693 O\n0.636306 0.640804 0.804963 O\n0.620438 0.091902 0.966813 O\n0.649476 0.639213 0.299310 O\n0.359196 0.363694 0.195037 O\n0.378964 0.905403 0.538023 O\n0.360787 0.350524 0.700690 O\n0.195849 0.042231 0.094742 O\n0.094597 0.621036 0.461977 O\n0.043904 0.205243 0.573307 O\n",
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"elements": [
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"V",
"Cu",
"O"
],
"chemical_system": "Cu-Mn-O-V",
"density": 3.2100337992458035,
"density_atomic": 0.06766510422167044,
"volume": 266.0159946112271,
"volume_molar": 8.899920910890062,
"formula_full": "Mn1 V4 Cu1 O12",
"formula_reduced": "MnV4CuO12",
"formula_anonymous": "ABC4D12",
"energy": -145.58443602,
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"energy_above_hull": null,
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"energy_uncorrected": -128.87243602,
"band_gap": 0.0,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:38.656000Z",
"spacegroup": 5
},
{
"id": "mp-1216631",
"created_at": "2022-09-04T14:39:10.539805Z",
"structure_string": "Tm1 U1 Te4\n1.0\n-2.094927 3.048514 7.049823\n2.094927 -3.048514 7.049823\n2.094927 3.048514 -7.049823\nTm U Te\n1 1 4\ndirect\n0.138893 0.138893 0.000000 Tm\n0.863505 0.863505 0.000000 U\n0.704406 0.204406 0.500000 Te\n0.295237 0.795237 0.500000 Te\n0.751133 0.498980 0.252153 Te\n0.246827 0.498980 0.747847 Te\n",
"nsites": 6,
"nelements": 3,
"elements": [
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"Te"
],
"chemical_system": "Te-Tm-U",
"density": 8.458533652217177,
"density_atomic": 0.033316238150789386,
"volume": 180.09236135376338,
"volume_molar": 18.07569249788579,
"formula_full": "Tm1 U1 Te4",
"formula_reduced": "TmUTe4",
"formula_anonymous": "ABC4",
"energy": -35.528347540000006,
"energy_per_atom": -5.921391256666667,
"energy_above_hull": null,
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"energy_uncorrected": -33.84034754,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:44.629000Z",
"spacegroup": 44
},
{
"id": "mp-1176369",
"created_at": "2022-09-04T14:39:10.580105Z",
"structure_string": "Na6 Ni4 P4 C4 O28\n1.0\n-9.038359 0.028672 0.069475\n0.196808 5.167198 -6.430058\n-0.083070 -5.205140 -6.456998\nNa Ni P C O\n6 4 4 4 28\ndirect\n0.757328 0.119944 0.884553 Na\n0.741264 0.599061 0.355915 Na\n0.749232 0.881896 0.632761 Na\n0.250768 0.618104 0.867239 Na\n0.242672 0.380056 0.615447 Na\n0.258736 0.900939 0.144085 Na\n0.650667 0.021145 0.235156 Ni\n0.652515 0.517506 0.735519 Ni\n0.347485 0.982494 0.764481 Ni\n0.349333 0.478855 0.264844 Ni\n0.572314 0.229720 0.520810 P\n0.571607 0.737921 0.015548 P\n0.427686 0.270280 0.979190 P\n0.428393 0.762079 0.484452 P\n0.922935 0.486756 0.766993 C\n0.922829 0.979829 0.267765 C\n0.077065 0.013244 0.733007 C\n0.077171 0.520171 0.232235 C\n0.940249 0.033916 0.722190 O\n0.940921 0.542754 0.213119 O\n0.862909 0.602556 0.656698 O\n0.868554 0.096708 0.156562 O\n0.825955 0.394580 0.863031 O\n0.824284 0.885486 0.360765 O\n0.662530 0.686699 0.877853 O\n0.672280 0.162825 0.399838 O\n0.675064 0.361069 0.577228 O\n0.672592 0.869972 0.072407 O\n0.572533 0.197465 0.054064 O\n0.579623 0.690312 0.548617 O\n0.538670 0.085075 0.674090 O\n0.536811 0.591229 0.164065 O\n0.461330 0.414925 0.825910 O\n0.463189 0.908771 0.335935 O\n0.420377 0.809688 0.951383 O\n0.427467 0.302535 0.445936 O\n0.324936 0.138931 0.922772 O\n0.337470 0.813301 0.622147 O\n0.327720 0.337175 0.100162 O\n0.327408 0.630028 0.427593 O\n0.174045 0.105420 0.636969 O\n0.175716 0.614514 0.139235 O\n0.131446 0.403292 0.343438 O\n0.137091 0.897444 0.843302 O\n0.059751 0.466084 0.777810 O\n0.059079 0.957246 0.286881 O\n",
"nsites": 46,
"nelements": 5,
"elements": [
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"Ni",
"P",
"C",
"O"
],
"chemical_system": "C-Na-Ni-O-P",
"density": 2.7286246435577284,
"density_atomic": 0.0761489127369731,
"volume": 604.0795376670599,
"volume_molar": 7.908373926232079,
"formula_full": "Na6 Ni4 P4 C4 O28",
"formula_reduced": "Na3Ni2P2(CO7)2",
"formula_anonymous": "A2B2C2D3E14",
"energy": -319.79293946,
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"energy_uncorrected": -290.39293946,
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"total_magnetization": 2.0005949,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:36.948000Z",
"spacegroup": 2
}
]
}