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{
"id": "mp-1147532",
"created_at": "2022-09-04T14:48:30.977769Z",
"structure_string": "Cu1 Br2\n1.0\n-2.413633 2.413633 7.836689\n2.413633 -2.413633 7.836689\n2.413633 2.413633 -7.836689\nCu Br\n1 2\ndirect\n0.000000 0.000000 0.000000 Cu\n0.500000 0.000000 0.500000 Br\n0.000000 0.500000 0.500000 Br\n",
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"volume": 182.61442218480494,
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"formula_full": "Cu1 Br2",
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{
"id": "mp-755485",
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"structure_string": "Li4 Mn4 P4 O16\n1.0\n-0.000517 -0.000012 5.212092\n10.923321 -0.001776 -0.000992\n-0.001508 8.465809 -0.000026\nLi Mn P O\n4 4 4 16\ndirect\n0.055423 0.247381 0.301960 Li\n0.555272 0.252596 0.801706 Li\n0.055212 0.747562 0.198318 Li\n0.555219 0.752523 0.698190 Li\n0.036339 0.381422 0.649658 Mn\n0.036513 0.881434 0.850416 Mn\n0.536641 0.118709 0.149490 Mn\n0.536395 0.618402 0.350230 Mn\n0.030812 0.181572 0.944831 P\n0.530807 0.318443 0.444837 P\n0.030682 0.681409 0.555119 P\n0.530816 0.818592 0.055204 P\n0.959371 0.062437 0.858367 O\n0.459465 0.437409 0.358081 O\n0.959235 0.562384 0.641703 O\n0.459602 0.937703 0.141762 O\n0.912154 0.180539 0.114897 O\n0.412076 0.319724 0.614892 O\n0.911924 0.680226 0.385071 O\n0.412085 0.819680 0.885132 O\n0.326175 0.198706 0.961497 O\n0.826134 0.301337 0.461661 O\n0.326051 0.698467 0.538358 O\n0.826155 0.801435 0.038447 O\n0.411614 0.209575 0.350647 O\n0.911535 0.290243 0.850459 O\n0.411524 0.709900 0.149580 O\n0.911565 0.790191 0.649488 O\n",
"nsites": 28,
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"elements": [
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"density_atomic": 0.05809286730465852,
"volume": 481.98688236816736,
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"formula_full": "Li4 Mn4 P4 O16",
"formula_reduced": "LiMnPO4",
"formula_anonymous": "ABCD4",
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"updated_at": "2021-11-28T01:39:56.934000Z",
"spacegroup": 33
},
{
"id": "mp-1086",
"created_at": "2022-09-04T14:48:16.215884Z",
"structure_string": "Ta1 C1\n1.0\n0.000000 2.241038 2.241038\n2.241038 0.000000 2.241038\n2.241038 2.241038 0.000000\nTa C\n1 1\ndirect\n0.000000 0.000000 0.000000 Ta\n0.500000 0.500000 0.500000 C\n",
"nsites": 2,
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"density": 14.234280973849424,
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"volume": 22.51011209588414,
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"formula_full": "Ta1 C1",
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"energy": -22.23710222,
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"updated_at": "2021-11-28T01:39:56.947000Z",
"spacegroup": 225
},
{
"id": "mp-567365",
"created_at": "2022-09-04T14:48:31.165602Z",
"structure_string": "Kr2\n1.0\n2.210190 -3.828161 0.000000\n2.210190 3.828161 0.000000\n0.000000 0.000000 7.360347\nKr\n2\ndirect\n0.333333 0.666667 0.250000 Kr\n0.666667 0.333333 0.750000 Kr\n",
"nsites": 2,
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"elements": [
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"chemical_system": "Kr",
"density": 2.234419214800725,
"density_atomic": 0.016057646999962698,
"volume": 124.55124963231825,
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"formula_full": "Kr2",
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"energy_uncorrected": -0.10963756,
"band_gap": 7.1771,
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"updated_at": "2021-11-28T01:39:56.958000Z",
"spacegroup": 194
},
{
"id": "mp-850198",
"created_at": "2022-09-04T14:48:31.414606Z",
"structure_string": "Li8 Co4 O2 F14\n1.0\n4.187705 -0.023808 4.254114\n4.201551 -0.037482 -4.268153\n-0.061298 8.387058 0.013873\nLi Co O F\n8 4 2 14\ndirect\n0.994589 0.998695 0.003441 Li\n0.494566 0.498649 0.503350 Li\n0.515144 0.995012 0.244878 Li\n0.015211 0.494986 0.744908 Li\n0.747894 0.997477 0.627248 Li\n0.247993 0.497396 0.127272 Li\n0.999800 0.256031 0.372093 Li\n0.499710 0.756104 0.872163 Li\n0.506059 0.255987 0.893700 Co\n0.731616 0.481554 0.118996 Co\n0.006098 0.755998 0.393456 Co\n0.231627 0.981515 0.618951 Co\n0.004654 0.763481 0.615947 O\n0.504448 0.263333 0.115868 O\n0.245083 0.008146 0.373305 F\n0.744840 0.507817 0.873516 F\n0.261545 0.001367 0.868762 F\n0.761351 0.501188 0.368623 F\n0.482653 0.227771 0.644765 F\n0.982771 0.727869 0.144760 F\n0.492011 0.772753 0.627397 F\n0.991998 0.272720 0.127197 F\n0.732479 0.013044 0.867595 F\n0.232360 0.513095 0.367569 F\n0.776669 0.997752 0.379328 F\n0.276648 0.497864 0.879314 F\n0.010100 0.231201 0.612881 F\n0.510085 0.731195 0.112716 F\n",
"nsites": 28,
"nelements": 4,
"elements": [
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"Co",
"O",
"F"
],
"chemical_system": "Co-F-Li-O",
"density": 3.26367229611624,
"density_atomic": 0.09339536063853617,
"volume": 299.80075893027634,
"volume_molar": 6.448008465117683,
"formula_full": "Li8 Co4 O2 F14",
"formula_reduced": "Li4Co2OF7",
"formula_anonymous": "AB2C4D7",
"energy": -154.15818684,
"energy_per_atom": -5.50564953,
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"total_magnetization": 5.6e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:57.022000Z",
"spacegroup": 8
},
{
"id": "mp-1212287",
"created_at": "2022-09-04T14:48:15.620138Z",
"structure_string": "Ho6 B14 Mo2\n1.0\n1.731421 -7.963437 0.000000\n1.731421 7.963437 0.000000\n0.000000 0.000000 9.454235\nHo B Mo\n6 14 2\ndirect\n0.256960 0.743040 0.250000 Ho\n0.743040 0.256960 0.750000 Ho\n0.606587 0.393413 0.059951 Ho\n0.393413 0.606587 0.940049 Ho\n0.393413 0.606587 0.559951 Ho\n0.606587 0.393413 0.440049 Ho\n0.980535 0.019465 0.091802 B\n0.019465 0.980535 0.908198 B\n0.019465 0.980535 0.591802 B\n0.980535 0.019465 0.408198 B\n0.772381 0.227619 0.033146 B\n0.227619 0.772381 0.966854 B\n0.227619 0.772381 0.533146 B\n0.772381 0.227619 0.466854 B\n0.865337 0.134663 0.146965 B\n0.134663 0.865337 0.853035 B\n0.134663 0.865337 0.646965 B\n0.865337 0.134663 0.353035 B\n0.044524 0.955476 0.250000 B\n0.955476 0.044524 0.750000 B\n0.446804 0.553196 0.250000 Mo\n0.553196 0.446804 0.750000 Mo\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Ho",
"B",
"Mo"
],
"chemical_system": "B-Ho-Mo",
"density": 8.489060933265542,
"density_atomic": 0.08438457407653073,
"volume": 260.7111577057625,
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"formula_full": "Ho6 B14 Mo2",
"formula_reduced": "Ho3B7Mo",
"formula_anonymous": "AB3C7",
"energy": -156.06543402,
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"updated_at": "2021-11-28T01:39:57.035000Z",
"spacegroup": 63
},
{
"id": "mp-1101585",
"created_at": "2022-09-04T14:48:29.480691Z",
"structure_string": "Li3 Bi3 P6 O24\n1.0\n8.672309 0.006914 0.003528\n4.339712 7.514930 0.002273\n0.001809 0.005075 7.527837\nLi Bi P O\n3 3 6 24\ndirect\n0.997306 0.002058 0.494776 Li\n0.666572 0.665675 0.484255 Li\n0.332593 0.332983 0.514606 Li\n0.667109 0.666857 0.063225 Bi\n0.999635 0.000028 0.999805 Bi\n0.333779 0.333531 0.936945 Bi\n0.320046 0.038072 0.247844 P\n0.038350 0.641719 0.248514 P\n0.641744 0.320361 0.248255 P\n0.962319 0.358081 0.752773 P\n0.358387 0.679889 0.752396 P\n0.679871 0.961888 0.751695 P\n0.886210 0.592153 0.248452 O\n0.592543 0.521938 0.248269 O\n0.954905 0.847463 0.236836 O\n0.849161 0.439606 0.590794 O\n0.421442 0.727818 0.930174 O\n0.272466 0.149130 0.070010 O\n0.847568 0.197250 0.237952 O\n0.114158 0.407980 0.752203 O\n0.197779 0.954754 0.234799 O\n0.710786 0.848163 0.589866 O\n0.802577 0.044871 0.762048 O\n0.439457 0.711515 0.590191 O\n0.152579 0.801601 0.765615 O\n0.728259 0.851791 0.930321 O\n0.045673 0.152438 0.765080 O\n0.478033 0.114014 0.751624 O\n0.558641 0.289679 0.409483 O\n0.288293 0.150463 0.410093 O\n0.521945 0.885932 0.248269 O\n0.851647 0.420667 0.930959 O\n0.408530 0.478078 0.751862 O\n0.151109 0.559922 0.410207 O\n0.149184 0.579200 0.070428 O\n0.580234 0.272182 0.069520 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
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"P",
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],
"chemical_system": "Bi-Li-O-P",
"density": 4.1230744928735215,
"density_atomic": 0.07341294832542701,
"volume": 490.37670902983183,
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"formula_full": "Li3 Bi3 P6 O24",
"formula_reduced": "LiBi(PO4)2",
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"energy": -247.98925008,
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"updated_at": "2021-11-28T01:39:57.037000Z",
"spacegroup": 143
},
{
"id": "mp-1977728",
"created_at": "2022-09-04T14:48:31.118504Z",
"structure_string": "Na2 Nb2 O6\n1.0\n2.839647 3.944307 2.813119\n2.839647 -3.944307 -2.813119\n2.839647 3.944307 -2.813119\nNa Nb O\n2 2 6\ndirect\n0.005060 0.250000 0.744940 Na\n0.994940 0.750000 0.255060 Na\n0.500000 0.000000 0.500000 Nb\n0.500000 0.500000 0.000000 Nb\n0.435678 0.750000 0.814322 O\n0.564322 0.250000 0.185678 O\n0.500000 0.716742 0.283258 O\n0.000000 0.783258 0.716742 O\n0.500000 0.283258 0.716742 O\n0.000000 0.216742 0.283258 O\n",
"nsites": 10,
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"elements": [
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],
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"density": 4.318768370504101,
"density_atomic": 0.07934450199245886,
"volume": 126.03267710912635,
"volume_molar": 7.589865219107889,
"formula_full": "Na2 Nb2 O6",
"formula_reduced": "NaNbO3",
"formula_anonymous": "ABC3",
"energy": -80.72796319,
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},
{
"id": "mp-779485",
"created_at": "2022-09-04T14:48:31.319466Z",
"structure_string": "Li2 V4 P8 H4 O32\n1.0\n7.891227 0.000000 0.000000\n0.000000 7.757700 0.000000\n0.000000 3.846023 8.966271\nLi V P H O\n2 4 8 4 32\ndirect\n0.130774 0.401088 0.726146 Li\n0.630774 0.598912 0.273854 Li\n0.504937 0.245271 0.752738 V\n0.993113 0.762591 0.748768 V\n0.493113 0.237409 0.251232 V\n0.004937 0.754729 0.247262 V\n0.154913 0.017366 0.930897 P\n0.349628 0.516290 0.928332 P\n0.641050 0.977232 0.570104 P\n0.141050 0.022768 0.429896 P\n0.843908 0.487874 0.568754 P\n0.343908 0.512126 0.431246 P\n0.654913 0.982634 0.069103 P\n0.849628 0.483710 0.071668 P\n0.488472 0.740588 0.987595 H\n0.493248 0.735510 0.489188 H\n0.993248 0.264490 0.510812 H\n0.988472 0.259412 0.012405 H\n0.056845 0.195801 0.904656 O\n0.671907 0.114128 0.903586 O\n0.329763 0.063056 0.857987 O\n0.055837 0.898190 0.854378 O\n0.444532 0.698547 0.903655 O\n0.837025 0.611211 0.901227 O\n0.172243 0.565195 0.853409 O\n0.442988 0.400715 0.854471 O\n0.558172 0.094825 0.647271 O\n0.825923 0.925466 0.639572 O\n0.159464 0.888545 0.598856 O\n0.548439 0.799945 0.591094 O\n0.947281 0.596704 0.645834 O\n0.669748 0.433174 0.639261 O\n0.048439 0.200055 0.408906 O\n0.659464 0.111455 0.401144 O\n0.324665 0.389347 0.599518 O\n0.952391 0.309959 0.597569 O\n0.325923 0.074534 0.360428 O\n0.058172 0.905175 0.352729 O\n0.452391 0.690041 0.402431 O\n0.824665 0.610653 0.400482 O\n0.169748 0.566826 0.360739 O\n0.447281 0.403296 0.354166 O\n0.555837 0.101810 0.145622 O\n0.829763 0.936944 0.142013 O\n0.171907 0.885872 0.096414 O\n0.556845 0.804199 0.095344 O\n0.942988 0.599285 0.145529 O\n0.672243 0.434805 0.146591 O\n0.337025 0.388789 0.098773 O\n0.944532 0.301453 0.096345 O\n",
"nsites": 50,
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"elements": [
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],
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"density": 2.969122996377117,
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"volume": 548.8951310595015,
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"formula_full": "Li2 V4 P8 H4 O32",
"formula_reduced": "LiV2P4(HO8)2",
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"energy": -375.44938493,
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"spacegroup": 4
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{
"id": "mp-22235",
"created_at": "2022-09-04T14:48:30.914758Z",
"structure_string": "Cs4 Mn2 Sn2 Te8\n1.0\n0.000000 7.845293 13.134420\n3.404676 0.000000 13.134420\n3.404676 7.845293 0.000000\nCs Mn Sn Te\n4 2 2 8\ndirect\n0.815729 0.815729 0.184271 Cs\n0.184271 0.184271 0.815729 Cs\n0.434271 0.434271 0.065729 Cs\n0.065729 0.065729 0.434271 Cs\n0.750000 0.750000 0.750000 Mn\n0.500000 0.500000 0.500000 Mn\n0.250000 0.250000 0.250000 Sn\n0.000000 0.000000 0.000000 Sn\n0.410292 0.709707 0.785405 Te\n0.094596 0.785405 0.709707 Te\n0.785405 0.094596 0.410292 Te\n0.709707 0.410292 0.094596 Te\n0.839708 0.540293 0.464595 Te\n0.155404 0.464595 0.540293 Te\n0.464595 0.155404 0.839708 Te\n0.540293 0.839708 0.155404 Te\n",
"nsites": 16,
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"elements": [
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"Mn",
"Sn",
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],
"chemical_system": "Cs-Mn-Sn-Te",
"density": 4.4958556549292075,
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"volume": 701.6585999653698,
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"formula_full": "Cs4 Mn2 Sn2 Te8",
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"spacegroup": 70
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{
"id": "mp-1094149",
"created_at": "2022-09-04T14:48:15.689343Z",
"structure_string": "Na1 Ti2 Bi1 O6\n1.0\n2.746278 5.397791 0.000000\n-2.746278 5.397791 0.000000\n0.000000 2.120511 5.223493\nNa Ti Bi O\n1 2 1 6\ndirect\n0.500000 0.500000 0.500000 Na\n0.231587 0.231587 0.399649 Ti\n0.768413 0.768413 0.600351 Ti\n0.000000 0.000000 0.000000 Bi\n0.176762 0.176762 0.146652 O\n0.823238 0.823238 0.853348 O\n0.121622 0.622619 0.350917 O\n0.377381 0.878378 0.649083 O\n0.878378 0.377381 0.649083 O\n0.622619 0.121622 0.350917 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Na",
"Ti",
"Bi",
"O"
],
"chemical_system": "Bi-Na-O-Ti",
"density": 4.543144701710186,
"density_atomic": 0.06457262245999358,
"volume": 154.864393283633,
"volume_molar": 9.326151750660365,
"formula_full": "Na1 Ti2 Bi1 O6",
"formula_reduced": "NaTi2BiO6",
"formula_anonymous": "ABC2D6",
"energy": -78.88571879,
"energy_per_atom": -7.888571879,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -74.76371879,
"band_gap": 2.8275,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002062,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:57.132000Z",
"spacegroup": 12
},
{
"id": "mp-1246639",
"created_at": "2022-09-04T14:48:29.647109Z",
"structure_string": "Nb6 Pb6 N10\n1.0\n6.352991 -0.515037 0.285524\n-1.311630 7.846851 0.131540\n-1.627555 -2.840737 8.649471\nNb Pb N\n6 6 10\ndirect\n0.918095 0.301005 0.960744 Nb\n0.081905 0.698995 0.039256 Nb\n0.671197 0.984716 0.622186 Nb\n0.328803 0.015284 0.377814 Nb\n0.100599 0.924225 0.712799 Nb\n0.899401 0.075775 0.287201 Nb\n0.746798 0.454401 0.512031 Pb\n0.253202 0.545599 0.487969 Pb\n0.517855 0.792370 0.874603 Pb\n0.482145 0.207630 0.125397 Pb\n0.525839 0.650821 0.220961 Pb\n0.474161 0.349179 0.779039 Pb\n0.965626 0.129189 0.770137 N\n0.034374 0.870811 0.229863 N\n0.817541 0.787424 0.583420 N\n0.182459 0.212576 0.416580 N\n0.800308 0.518355 0.962940 N\n0.199692 0.481645 0.037060 N\n0.323158 0.949903 0.571037 N\n0.676842 0.050097 0.428963 N\n0.147306 0.817447 0.879432 N\n0.852694 0.182553 0.120568 N\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Nb",
"Pb",
"N"
],
"chemical_system": "N-Nb-Pb",
"density": 7.45051665650753,
"density_atomic": 0.05086281422523899,
"volume": 432.53603511941003,
"volume_molar": 11.839967669369956,
"formula_full": "Nb6 Pb6 N10",
"formula_reduced": "Nb3Pb3N5",
"formula_anonymous": "A3B3C5",
"energy": -175.41610212,
"energy_per_atom": -7.973459187272727,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -171.80610212,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0027305,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:57.137000Z",
"spacegroup": 2
}
]
}