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{
"id": "mp-761199",
"created_at": "2022-09-04T14:43:05.650981Z",
"structure_string": "Li12 Mn4 V4 P12 O48\n1.0\n9.875381 0.000000 0.000000\n0.288791 9.881735 0.000000\n0.603110 0.490011 9.885645\nLi Mn V P O\n12 4 4 12 48\ndirect\n0.049073 0.974952 0.010862 Li\n0.739906 0.140601 0.064829 Li\n0.071154 0.724269 0.137306 Li\n0.562623 0.642521 0.233995 Li\n0.855606 0.942871 0.272025 Li\n0.771075 0.417182 0.364168 Li\n0.360559 0.765182 0.436549 Li\n0.525722 0.450256 0.493129 Li\n0.231695 0.559941 0.640858 Li\n0.456783 0.365763 0.764744 Li\n0.130967 0.051685 0.738073 Li\n0.935819 0.272729 0.846320 Li\n0.019269 0.241050 0.475944 Mn\n0.966654 0.740035 0.527190 Mn\n0.745082 0.752513 0.753074 Mn\n0.761307 0.531681 0.972832 Mn\n0.256349 0.472673 0.031304 V\n0.246670 0.250269 0.252383 V\n0.464727 0.036140 0.250587 V\n0.529443 0.970007 0.748813 V\n0.669592 0.857461 0.052065 P\n0.953006 0.332909 0.141260 P\n0.551200 0.356687 0.172802 P\n0.144986 0.946534 0.326049 P\n0.170214 0.546292 0.352545 P\n0.642520 0.832950 0.448439 P\n0.352299 0.176767 0.549439 P\n0.824260 0.453694 0.646217 P\n0.843262 0.041822 0.670722 P\n0.453623 0.654773 0.827492 P\n0.050304 0.674044 0.857194 P\n0.320736 0.151857 0.953252 P\n0.619318 0.410124 0.035629 O\n0.906108 0.231257 0.043051 O\n0.329021 0.122540 0.112303 O\n0.115021 0.333811 0.120570 O\n0.690629 0.704975 0.089445 O\n0.895547 0.478232 0.106220 O\n0.783585 0.946953 0.092998 O\n0.531200 0.904323 0.117723 O\n0.392060 0.379794 0.167799 O\n0.587271 0.202952 0.185953 O\n0.202324 0.582224 0.198256 O\n0.060526 0.899891 0.211998 O\n0.121408 0.103995 0.327148 O\n0.594070 0.440190 0.289218 O\n0.911062 0.298679 0.290420 O\n0.299560 0.910656 0.312205 O\n0.170981 0.387895 0.377968 O\n0.379296 0.171527 0.388346 O\n0.026699 0.609049 0.386439 O\n0.600585 0.970092 0.377599 O\n0.552974 0.719242 0.407237 O\n0.274321 0.598574 0.444211 O\n0.795670 0.809378 0.412404 O\n0.092220 0.879515 0.464842 O\n0.873472 0.096495 0.526994 O\n0.199907 0.167809 0.587774 O\n0.417438 0.304413 0.592014 O\n0.712419 0.416522 0.556046 O\n0.421604 0.044549 0.610026 O\n0.964621 0.391914 0.607926 O\n0.618471 0.841925 0.607495 O\n0.833990 0.617059 0.623887 O\n0.087464 0.691946 0.703582 O\n0.687432 0.070532 0.711165 O\n0.404895 0.566801 0.718558 O\n0.872424 0.881624 0.676843 O\n0.933030 0.096997 0.774458 O\n0.426444 0.811063 0.796579 O\n0.793924 0.415613 0.798941 O\n0.613493 0.627850 0.828997 O\n0.451617 0.089319 0.883587 O\n0.191941 0.089849 0.911237 O\n0.119456 0.538420 0.906724 O\n0.327531 0.308461 0.921221 O\n0.889297 0.657215 0.880753 O\n0.083849 0.791066 0.942457 O\n0.662111 0.877710 0.891795 O\n0.391969 0.614130 0.968500 O\n",
"nsites": 80,
"nelements": 5,
"elements": [
"Li",
"Mn",
"V",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P-V",
"density": 2.8340657962450932,
"density_atomic": 0.08292737401073318,
"volume": 964.6995452870087,
"volume_molar": 7.261945566032951,
"formula_full": "Li12 Mn4 V4 P12 O48",
"formula_reduced": "Li3MnV(PO4)3",
"formula_anonymous": "ABC3D3E12",
"energy": -607.3874068599999,
"energy_per_atom": -7.592342585749999,
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"energy_uncorrected": -560.93940686,
"band_gap": 0.3419999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:54.172000Z",
"spacegroup": 1
},
{
"id": "mp-556729",
"created_at": "2022-09-04T14:43:05.652283Z",
"structure_string": "Ba12 Ti34 O80\n1.0\n8.642328 5.016623 0.000000\n-8.642328 5.016623 0.000000\n0.000000 2.980051 18.983807\nBa Ti O\n12 34 80\ndirect\n0.430886 0.863354 0.314952 Ba\n0.560181 0.710674 0.822687 Ba\n0.979239 0.162807 0.555657 Ba\n0.863354 0.430886 0.814952 Ba\n0.569114 0.136646 0.685048 Ba\n0.289326 0.439819 0.677313 Ba\n0.162807 0.979239 0.055657 Ba\n0.020761 0.837193 0.444343 Ba\n0.136646 0.569114 0.185048 Ba\n0.439819 0.289326 0.177313 Ba\n0.837193 0.020761 0.944343 Ba\n0.710674 0.560181 0.322687 Ba\n0.350385 0.708299 0.996502 Ti\n0.130169 0.818153 0.622789 Ti\n0.708299 0.350385 0.496502 Ti\n0.768487 0.619578 0.627787 Ti\n0.163697 0.324835 0.012683 Ti\n0.373101 0.175464 0.360349 Ti\n0.231513 0.380422 0.372213 Ti\n0.818153 0.130169 0.122789 Ti\n0.836303 0.675165 0.987317 Ti\n0.675165 0.836303 0.487317 Ti\n0.626899 0.824536 0.639651 Ti\n0.619578 0.768487 0.127787 Ti\n0.059880 0.940120 0.750000 Ti\n0.253470 0.746530 0.750000 Ti\n0.536194 0.043906 0.872914 Ti\n0.291701 0.649615 0.503498 Ti\n0.940120 0.059880 0.250000 Ti\n0.000000 0.500000 0.000000 Ti\n0.649615 0.291701 0.003498 Ti\n0.181847 0.869831 0.877211 Ti\n0.105561 0.894439 0.250000 Ti\n0.500000 0.000000 0.500000 Ti\n0.500000 0.500000 0.500000 Ti\n0.463806 0.956094 0.127086 Ti\n0.175464 0.373101 0.860349 Ti\n0.824536 0.626899 0.139651 Ti\n0.956094 0.463806 0.627086 Ti\n0.746530 0.253470 0.250000 Ti\n0.894439 0.105561 0.750000 Ti\n0.043906 0.536194 0.372914 Ti\n0.500000 0.500000 0.000000 Ti\n0.380422 0.231513 0.872213 Ti\n0.869831 0.181847 0.377211 Ti\n0.324835 0.163697 0.512683 Ti\n0.969632 0.655980 0.575254 O\n0.779061 0.464109 0.683523 O\n0.672281 0.185339 0.930285 O\n0.936601 0.297704 0.691333 O\n0.696554 0.184343 0.449242 O\n0.348848 0.510449 0.439500 O\n0.082349 0.119516 0.700529 O\n0.815657 0.303446 0.050758 O\n0.356709 0.531454 0.947665 O\n0.814661 0.327719 0.569715 O\n0.238913 0.014171 0.318810 O\n0.150582 0.987105 0.557732 O\n0.781520 0.441239 0.196282 O\n0.115796 0.628478 0.682008 O\n0.303446 0.815657 0.550758 O\n0.371522 0.884204 0.817992 O\n0.928679 0.253499 0.191685 O\n0.138201 0.487973 0.566736 O\n0.746501 0.071321 0.308315 O\n0.327719 0.814661 0.069715 O\n0.361139 0.384352 0.815207 O\n0.917651 0.880484 0.299471 O\n0.615648 0.638861 0.684793 O\n0.682548 0.675763 0.940817 O\n0.253499 0.928679 0.691685 O\n0.043478 0.375567 0.939190 O\n0.297704 0.936601 0.191333 O\n0.812255 0.778853 0.066857 O\n0.985829 0.761087 0.181190 O\n0.119516 0.082349 0.200529 O\n0.861799 0.512027 0.433264 O\n0.375567 0.043478 0.439190 O\n0.220939 0.535891 0.316477 O\n0.221147 0.187745 0.433143 O\n0.202047 0.044082 0.819771 O\n0.884204 0.371522 0.317992 O\n0.535891 0.220939 0.816477 O\n0.490788 0.150987 0.554968 O\n0.150987 0.490788 0.054968 O\n0.187745 0.221147 0.933143 O\n0.014171 0.238913 0.818810 O\n0.317452 0.324237 0.059183 O\n0.063399 0.702296 0.308667 O\n0.702296 0.063399 0.808667 O\n0.655980 0.969632 0.075254 O\n0.344020 0.030368 0.924746 O\n0.509212 0.849013 0.445032 O\n0.643291 0.468546 0.052335 O\n0.797953 0.955918 0.180229 O\n0.487973 0.138201 0.066736 O\n0.464109 0.779061 0.183523 O\n0.218480 0.558761 0.803718 O\n0.030368 0.344020 0.424746 O\n0.651152 0.489551 0.560500 O\n0.489551 0.651152 0.060500 O\n0.012895 0.849418 0.942268 O\n0.849418 0.012895 0.442268 O\n0.441239 0.781520 0.696282 O\n0.324237 0.317452 0.559183 O\n0.531454 0.356709 0.447665 O\n0.987105 0.150582 0.057732 O\n0.956522 0.624433 0.060810 O\n0.761087 0.985829 0.681190 O\n0.624433 0.956522 0.560810 O\n0.778853 0.812255 0.566857 O\n0.468546 0.643291 0.552335 O\n0.071321 0.746501 0.808315 O\n0.510449 0.348848 0.939500 O\n0.184343 0.696554 0.949242 O\n0.955918 0.797953 0.680229 O\n0.558761 0.218480 0.303718 O\n0.675763 0.682548 0.440817 O\n0.512027 0.861799 0.933264 O\n0.185339 0.672281 0.430285 O\n0.628478 0.115796 0.182008 O\n0.384352 0.361139 0.315207 O\n0.849013 0.509212 0.945032 O\n0.880484 0.917651 0.799471 O\n0.638861 0.615648 0.184793 O\n0.044082 0.202047 0.319771 O\n",
"nsites": 126,
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"elements": [
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"Ti",
"O"
],
"chemical_system": "Ba-O-Ti",
"density": 4.595319519409856,
"density_atomic": 0.07654468313704633,
"volume": 1646.0973491053373,
"volume_molar": 7.867484080139049,
"formula_full": "Ba12 Ti34 O80",
"formula_reduced": "Ba6Ti17O40",
"formula_anonymous": "A6B17C40",
"energy": -1130.65457528,
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"updated_at": "2021-11-28T01:35:58.641000Z",
"spacegroup": 15
},
{
"id": "mp-541619",
"created_at": "2022-09-04T14:43:05.657681Z",
"structure_string": "Na8 Te4 O12\n1.0\n10.392702 0.000000 0.000000\n0.000000 5.015586 0.000000\n0.000000 0.158126 6.966570\nNa Te O\n8 4 12\ndirect\n0.413385 0.755482 0.141229 Na\n0.913385 0.244518 0.358771 Na\n0.586615 0.244518 0.858771 Na\n0.086615 0.755482 0.641229 Na\n0.246793 0.256339 0.404689 Na\n0.746793 0.743661 0.095311 Na\n0.753207 0.743661 0.595311 Na\n0.253207 0.256339 0.904689 Na\n0.082678 0.735647 0.167123 Te\n0.582678 0.264353 0.332877 Te\n0.917322 0.264353 0.832877 Te\n0.417322 0.735647 0.667123 Te\n0.216147 0.773291 0.353986 O\n0.716147 0.226709 0.146014 O\n0.783853 0.226709 0.646014 O\n0.283853 0.773291 0.853986 O\n0.437352 0.247793 0.166912 O\n0.937352 0.752207 0.333088 O\n0.562648 0.752207 0.833088 O\n0.062648 0.247793 0.666912 O\n0.095372 0.357514 0.149396 O\n0.595372 0.642486 0.350604 O\n0.904628 0.642486 0.850604 O\n0.404628 0.357514 0.649396 O\n",
"nsites": 24,
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"elements": [
"Na",
"Te",
"O"
],
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"density": 4.052901539273465,
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"volume": 363.13587942106176,
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"formula_full": "Na8 Te4 O12",
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"energy": -127.04781484999998,
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"updated_at": "2021-11-28T01:35:58.240000Z",
"spacegroup": 14
},
{
"id": "mp-1026579",
"created_at": "2022-09-04T14:43:05.660072Z",
"structure_string": "Mg14 Ga1 Sn1\n1.0\n6.325608 0.000000 0.000000\n-3.162804 5.478137 -0.000000\n0.000000 0.000000 10.382032\nMg Ga Sn\n14 1 1\ndirect\n0.166358 0.833178 0.125000 Mg\n0.166797 0.833398 0.625000 Mg\n0.666822 0.333642 0.125000 Mg\n0.666602 0.333203 0.625000 Mg\n0.666822 0.833178 0.125000 Mg\n0.666602 0.833398 0.625000 Mg\n0.333516 0.166484 0.376893 Mg\n0.333516 0.166484 0.873107 Mg\n0.333516 0.667034 0.376893 Mg\n0.333516 0.667034 0.873107 Mg\n0.832966 0.166484 0.376893 Mg\n0.832966 0.166484 0.873107 Mg\n0.833333 0.666667 0.375333 Mg\n0.833333 0.666667 0.874667 Mg\n0.166667 0.333333 0.625000 Ga\n0.166667 0.333333 0.125000 Sn\n",
"nsites": 16,
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"elements": [
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"Ga",
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],
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"density": 2.4403007021526864,
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"volume": 359.76385424720854,
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"formula_full": "Mg14 Ga1 Sn1",
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"updated_at": "2021-11-28T01:36:07.409000Z",
"spacegroup": 187
},
{
"id": "mp-1096272",
"created_at": "2022-09-04T14:43:05.666707Z",
"structure_string": "Mn1 Nb2 Ru1\n1.0\n-4.409186 4.906720 6.672374\n4.409186 -4.906720 6.672374\n4.409186 4.906720 -6.672374\nMn Nb Ru\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Mn\n0.000000 0.247186 0.247186 Nb\n0.000000 0.752814 0.752814 Nb\n0.000000 0.500000 0.500000 Ru\n",
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"Nb",
"Ru"
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"formula_full": "Mn1 Nb2 Ru1",
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{
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"id": "mp-760370",
"created_at": "2022-09-04T14:43:05.678563Z",
"structure_string": "Bi24 O20 F32\n1.0\n5.771750 0.000000 0.000000\n0.000000 5.867034 0.000000\n0.000000 0.088775 34.512627\nBi O F\n24 20 32\ndirect\n0.747359 0.717178 0.000179 Bi\n0.752641 0.717178 0.500179 Bi\n0.290849 0.727142 0.251374 Bi\n0.209151 0.727142 0.751374 Bi\n0.732335 0.713012 0.335401 Bi\n0.796474 0.705867 0.665450 Bi\n0.767665 0.713012 0.835401 Bi\n0.703526 0.705867 0.165450 Bi\n0.273512 0.706576 0.082399 Bi\n0.281942 0.707152 0.417181 Bi\n0.226488 0.706576 0.582399 Bi\n0.218058 0.707152 0.917181 Bi\n0.781942 0.292848 0.082819 Bi\n0.726488 0.293424 0.917601 Bi\n0.718058 0.292848 0.582819 Bi\n0.773512 0.293424 0.417601 Bi\n0.232335 0.286988 0.164599 Bi\n0.296474 0.294133 0.834550 Bi\n0.267665 0.286988 0.664599 Bi\n0.203526 0.294133 0.334550 Bi\n0.709151 0.272858 0.748626 Bi\n0.790849 0.272858 0.248626 Bi\n0.247359 0.282822 0.499821 Bi\n0.252641 0.282822 0.999821 Bi\n0.013209 0.524018 0.289783 O\n0.486791 0.524018 0.789783 O\n0.509355 0.521249 0.873906 O\n0.509435 0.515791 0.627047 O\n0.990645 0.521249 0.373906 O\n0.990565 0.515791 0.127047 O\n0.483190 0.508346 0.541985 O\n0.016810 0.508346 0.041985 O\n0.017496 0.509819 0.457788 O\n0.482504 0.509819 0.957788 O\n0.982504 0.490181 0.542212 O\n0.516810 0.491654 0.458015 O\n0.517496 0.490181 0.042212 O\n0.983190 0.491654 0.958015 O\n0.009435 0.484209 0.872953 O\n0.009355 0.478751 0.626094 O\n0.490565 0.484209 0.372953 O\n0.490645 0.478751 0.126094 O\n0.513209 0.475982 0.210217 O\n0.986791 0.475982 0.710217 O\n0.429765 0.965219 0.035932 F\n0.432272 0.971671 0.463246 F\n0.070235 0.965219 0.535932 F\n0.067728 0.971671 0.963246 F\n0.614507 0.923626 0.110441 F\n0.629782 0.920639 0.389917 F\n0.885493 0.923626 0.610441 F\n0.870218 0.920639 0.889917 F\n0.350134 0.890609 0.181057 F\n0.354253 0.872225 0.314833 F\n0.145747 0.872225 0.814833 F\n0.149866 0.890609 0.681057 F\n0.664553 0.883574 0.251701 F\n0.835447 0.883574 0.751701 F\n0.488796 0.538977 0.709196 F\n0.011204 0.538977 0.209196 F\n0.511204 0.461023 0.290804 F\n0.988796 0.461023 0.790804 F\n0.335447 0.116426 0.748299 F\n0.164553 0.116426 0.248299 F\n0.854253 0.127775 0.185167 F\n0.649866 0.109391 0.818943 F\n0.850134 0.109391 0.318943 F\n0.645747 0.127775 0.685167 F\n0.370218 0.079361 0.610083 F\n0.129782 0.079361 0.110083 F\n0.385493 0.076374 0.889559 F\n0.114507 0.076374 0.389559 F\n0.932272 0.028329 0.036754 F\n0.929765 0.034781 0.464068 F\n0.567728 0.028329 0.536754 F\n0.570235 0.034781 0.964068 F\n",
"nsites": 76,
"nelements": 3,
"elements": [
"Bi",
"O",
"F"
],
"chemical_system": "Bi-F-O",
"density": 8.444710824074445,
"density_atomic": 0.06502935671531791,
"volume": 1168.7029341641621,
"volume_molar": 9.260649442317892,
"formula_full": "Bi24 O20 F32",
"formula_reduced": "Bi6O5F8",
"formula_anonymous": "A5B6C8",
"energy": -430.10285782,
"energy_per_atom": -5.659248129210527,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -401.57885782,
"band_gap": 2.9616,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0016045,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:56.472000Z",
"spacegroup": 14
}
]
}