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{
"id": "mp-1364201",
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"structure_string": "Li8 V16 O24 F24\n1.0\n10.175003 0.000000 0.000000\n-4.806701 9.086558 0.000000\n-0.598131 -5.751954 9.055992\nLi V O F\n8 16 24 24\ndirect\n0.267752 0.872313 0.325766 Li\n0.773442 0.875654 0.319189 Li\n0.803651 0.657122 0.560700 Li\n0.228333 0.356799 0.900580 Li\n0.270613 0.375478 0.322340 Li\n0.306143 0.158626 0.564146 Li\n0.761029 0.372013 0.331304 Li\n0.798097 0.156058 0.565414 Li\n0.472396 0.982288 0.514064 V\n0.021861 0.765609 0.747217 V\n0.515659 0.005804 0.990355 V\n0.012755 0.729536 0.226649 V\n0.970453 0.988199 0.517263 V\n0.521472 0.763700 0.749832 V\n0.016433 0.013624 0.998604 V\n0.498059 0.739320 0.243083 V\n0.476804 0.495974 0.511009 V\n0.021744 0.266407 0.743662 V\n0.520167 0.515625 0.006527 V\n0.001773 0.233923 0.239766 V\n0.976384 0.491628 0.516280 V\n0.521317 0.266336 0.745125 V\n0.008809 0.502850 0.992401 V\n0.508764 0.228390 0.230841 V\n0.246713 0.943542 0.623373 O\n0.042678 0.669146 0.870245 O\n0.040276 0.677687 0.379537 O\n0.454338 0.838032 0.625367 O\n0.457384 0.833121 0.137515 O\n0.747212 0.948508 0.631784 O\n0.054018 0.621296 0.125638 O\n0.546430 0.668608 0.868289 O\n0.548605 0.672505 0.375704 O\n0.948302 0.831690 0.621866 O\n0.964528 0.831023 0.139155 O\n0.549133 0.620918 0.119284 O\n0.237795 0.428771 0.630245 O\n0.055823 0.177538 0.872684 O\n0.041895 0.176554 0.381520 O\n0.450962 0.337224 0.622284 O\n0.463729 0.332122 0.138735 O\n0.746589 0.445920 0.628198 O\n0.049956 0.117671 0.119223 O\n0.535802 0.164413 0.870854 O\n0.537516 0.178041 0.381207 O\n0.945270 0.329598 0.620000 O\n0.969909 0.334779 0.128513 O\n0.556701 0.125549 0.125063 O\n0.252317 0.918920 0.138540 F\n0.438348 0.863818 0.883382 F\n0.423910 0.866428 0.382702 F\n0.059650 0.633710 0.618397 F\n0.753539 0.917598 0.134359 F\n0.257624 0.560973 0.861645 F\n0.950316 0.874257 0.886418 F\n0.248140 0.555324 0.365903 F\n0.909284 0.864028 0.396515 F\n0.573109 0.635907 0.615329 F\n0.256668 0.416259 0.131132 F\n0.753406 0.574506 0.866003 F\n0.755261 0.562694 0.370237 F\n0.435617 0.372406 0.884998 F\n0.409120 0.363405 0.397655 F\n0.067952 0.130596 0.622380 F\n0.747966 0.419191 0.143247 F\n0.254336 0.075129 0.862192 F\n0.936549 0.362867 0.882743 F\n0.253680 0.062528 0.367214 F\n0.916132 0.361328 0.388481 F\n0.575979 0.141615 0.609720 F\n0.762023 0.079451 0.862847 F\n0.747284 0.055393 0.368571 F\n",
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"formula_full": "Li8 V16 O24 F24",
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"spacegroup": 1
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{
"id": "mp-760339",
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"structure_string": "Li2 V1 F4\n1.0\n-2.086303 2.086303 4.499705\n2.086303 -2.086303 4.499705\n2.086303 2.086303 -4.499705\nLi V F\n2 1 4\ndirect\n0.250000 0.750000 0.500000 Li\n0.750000 0.250000 0.500000 Li\n0.000000 0.000000 0.000000 V\n0.765789 0.765789 0.000000 F\n0.234211 0.234211 0.000000 F\n0.000000 0.500000 0.500000 F\n0.500000 0.000000 0.500000 F\n",
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"formula_full": "Li2 V1 F4",
"formula_reduced": "Li2VF4",
"formula_anonymous": "AB2C4",
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"spacegroup": 139
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{
"id": "mp-981749",
"created_at": "2022-09-04T14:48:14.622225Z",
"structure_string": "Tc1 Ag3\n1.0\n-2.128696 2.128696 3.879988\n2.128696 -2.128696 3.879988\n2.128696 2.128696 -3.879988\nTc Ag\n1 3\ndirect\n0.000000 0.000000 0.000000 Tc\n0.750000 0.250000 0.500000 Ag\n0.250000 0.750000 0.500000 Ag\n0.500000 0.500000 0.000000 Ag\n",
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{
"id": "mp-774323",
"created_at": "2022-09-04T14:48:05.817628Z",
"structure_string": "Li4 Mn1 V3 P8 O28\n1.0\n4.849739 -8.276968 0.031631\n4.894133 8.303468 -0.037805\n2.594282 -0.021030 6.674929\nLi Mn V P O\n4 1 3 8 28\ndirect\n0.069336 0.430125 0.324671 Li\n0.318292 0.180759 0.674514 Li\n0.567611 0.928866 0.324861 Li\n0.820420 0.682219 0.674753 Li\n0.258880 0.257740 0.267961 Mn\n0.756653 0.756480 0.271585 V\n0.494238 0.994325 0.727575 V\n0.993458 0.492377 0.727974 V\n0.349259 0.528283 0.522851 P\n0.850430 0.029390 0.521488 P\n0.670523 0.455127 0.086840 P\n0.172287 0.955326 0.087731 P\n0.294302 0.581460 0.913674 P\n0.794837 0.078669 0.913920 P\n0.219611 0.899971 0.481842 P\n0.720477 0.401350 0.477984 P\n0.190138 0.123917 0.084333 O\n0.016924 0.193364 0.391882 O\n0.203127 0.045251 0.505053 O\n0.277972 0.482180 0.114686 O\n0.486694 0.310901 0.144891 O\n0.335540 0.371621 0.481316 O\n0.199393 0.541599 0.506454 O\n0.700228 0.042749 0.505940 O\n0.556973 0.235056 0.605044 O\n0.056322 0.731143 0.604619 O\n0.625611 0.059348 0.916534 O\n0.125020 0.561287 0.913608 O\n0.345255 0.498989 0.753304 O\n0.751748 0.405447 0.246695 O\n0.251989 0.906495 0.248845 O\n0.688434 0.622307 0.085281 O\n0.515795 0.692534 0.395407 O\n0.707375 0.551103 0.494032 O\n0.878456 0.416829 0.517277 O\n0.379164 0.915696 0.517555 O\n0.937041 0.261227 0.851073 O\n0.438142 0.764418 0.846706 O\n0.275433 0.970181 0.887132 O\n0.775131 0.471988 0.885879 O\n0.778256 0.974861 0.113742 O\n0.988569 0.813121 0.148587 O\n0.833494 0.871524 0.481673 O\n0.845586 0.997973 0.752225 O\n",
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"formula_full": "Li4 Mn1 V3 P8 O28",
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{
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"created_at": "2022-09-04T14:48:05.830457Z",
"structure_string": "Sm1 Mn4 Al8\n1.0\n-4.416484 4.416484 2.476049\n4.416484 -4.416484 2.476049\n4.416484 4.416484 -2.476049\nSm Mn Al\n1 4 8\ndirect\n0.000000 0.000000 0.000000 Sm\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.500000 0.000000 0.000000 Mn\n0.279825 0.500000 0.779825 Al\n0.720175 0.500000 0.220175 Al\n0.500000 0.720175 0.220175 Al\n0.500000 0.279825 0.779825 Al\n0.657231 0.000000 0.657231 Al\n0.342769 0.000000 0.342769 Al\n0.000000 0.342769 0.342769 Al\n0.000000 0.657231 0.657231 Al\n",
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"volume": 193.18462049888416,
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"formula_full": "Sm1 Mn4 Al8",
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"energy": -75.34119198,
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{
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"structure_string": "Na2 Mn6 O8\n1.0\n-1.537357 4.653371 2.348776\n4.653370 -1.537350 2.348766\n3.097595 3.097588 -4.673206\nNa Mn O\n2 6 8\ndirect\n0.000165 0.000070 0.499935 Na\n0.000165 0.000069 0.999935 Na\n0.500096 0.500093 0.499885 Mn\n0.001687 0.500073 0.751548 Mn\n0.998516 0.499950 0.248416 Mn\n0.500096 0.500055 0.999887 Mn\n0.500122 0.001610 0.251580 Mn\n0.500077 0.998480 0.748323 Mn\n0.728830 0.270602 0.999833 O\n0.729733 0.271504 0.499868 O\n0.271612 0.729620 0.999865 O\n0.270708 0.728723 0.499833 O\n0.275909 0.275854 0.775664 O\n0.275973 0.275798 0.275675 O\n0.724390 0.724340 0.724113 O\n0.724458 0.724278 0.224127 O\n",
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{
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"structure_string": "Rb3 Gd1 V2 O8\n1.0\n-3.068671 -5.315093 0.000000\n-3.068671 5.315093 0.000000\n0.000000 0.000000 -7.909223\nRb Gd V O\n3 1 2 8\ndirect\n0.666667 0.333333 0.309547 Rb\n0.333333 0.666667 0.690453 Rb\n0.000000 0.000000 0.000000 Rb\n0.000000 0.000000 0.500000 Gd\n0.666667 0.333333 0.748186 V\n0.333333 0.666667 0.251814 V\n0.666667 0.333333 0.960912 O\n0.333333 0.666667 0.039088 O\n0.823165 0.646329 0.671508 O\n0.176835 0.353671 0.328492 O\n0.823165 0.176835 0.671508 O\n0.176835 0.823165 0.328492 O\n0.353671 0.176835 0.671508 O\n0.646329 0.823165 0.328492 O\n",
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"formula_full": "Rb3 Gd1 V2 O8",
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{
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"structure_string": "Sr3 Fe2 Cl2 O5\n1.0\n3.947399 0.000042 -0.645469\n-0.105478 3.945988 -0.645467\n0.015568 0.015994 12.491145\nSr Fe Cl O\n3 2 2 5\ndirect\n0.655367 0.655366 0.310676 Sr\n0.344635 0.344635 0.689327 Sr\n0.500000 0.500002 0.000002 Sr\n0.921014 0.921015 0.842013 Fe\n0.078983 0.078983 0.157980 Fe\n0.202843 0.202842 0.405628 Cl\n0.797160 0.797160 0.594377 Cl\n0.910018 0.409994 0.819891 O\n0.409993 0.910018 0.819891 O\n0.089983 0.590007 0.180110 O\n0.999998 0.999998 0.999997 O\n0.590007 0.089982 0.180110 O\n",
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{
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"structure_string": "Na4 V4 P4 O20\n1.0\n8.579397 0.000000 0.000000\n0.000000 6.631002 0.000000\n0.000000 2.992716 6.451699\nNa V P O\n4 4 4 20\ndirect\n0.585989 0.746987 0.282201 Na\n0.085989 0.253013 0.217799 Na\n0.414011 0.253013 0.717799 Na\n0.914011 0.746987 0.782201 Na\n0.259532 0.753530 0.019025 V\n0.759532 0.246470 0.480975 V\n0.740468 0.246470 0.980975 V\n0.240468 0.753530 0.519025 V\n0.433958 0.249998 0.249121 P\n0.933958 0.750002 0.250879 P\n0.566042 0.750002 0.750879 P\n0.066042 0.249998 0.749121 P\n0.317414 0.748534 0.253107 O\n0.817414 0.251466 0.246893 O\n0.682586 0.251466 0.746893 O\n0.182586 0.748534 0.753107 O\n0.820445 0.926640 0.101327 O\n0.320445 0.073360 0.398673 O\n0.179555 0.073360 0.898673 O\n0.679555 0.926640 0.601327 O\n0.037240 0.855862 0.366112 O\n0.537240 0.144138 0.133888 O\n0.962760 0.144138 0.633888 O\n0.462760 0.855862 0.866112 O\n0.328774 0.436261 0.094115 O\n0.828774 0.563739 0.405885 O\n0.671226 0.563739 0.905885 O\n0.171226 0.436261 0.594115 O\n0.039012 0.654194 0.127875 O\n0.539012 0.345806 0.372125 O\n0.960988 0.345806 0.872125 O\n0.460988 0.654194 0.627875 O\n",
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{
"id": "mp-1233291",
"created_at": "2022-09-04T14:48:05.829225Z",
"structure_string": "Mg1 Ti3 Fe2 Co1 P6 O24\n1.0\n8.704169 -0.047202 -0.021954\n4.361691 -7.599610 -0.001020\n4.352430 -2.551570 -7.151810\nMg Ti Fe Co P O\n1 3 2 1 6 24\ndirect\n0.745823 0.751863 0.752293 Mg\n0.111196 0.628999 0.629155 Ti\n0.383215 0.871650 0.872021 Ti\n0.937253 0.355119 0.352909 Ti\n0.977861 0.008190 0.004699 Fe\n0.504723 0.498669 0.500255 Fe\n0.569978 0.142575 0.143920 Co\n0.252330 0.245900 0.538261 P\n0.251904 0.963184 0.245881 P\n0.254594 0.537369 0.961339 P\n0.749975 0.453588 0.050278 P\n0.753265 0.048972 0.745915 P\n0.751338 0.747097 0.453111 P\n0.072787 0.117248 0.320321 O\n0.074985 0.488118 0.114966 O\n0.073068 0.321344 0.487968 O\n0.212142 0.096761 0.740101 O\n0.430147 0.170884 0.398206 O\n0.270793 0.404840 0.558163 O\n0.209718 0.949904 0.097752 O\n0.272265 0.765787 0.405531 O\n0.575156 0.622084 0.999074 O\n0.275609 0.553711 0.763791 O\n0.773523 0.264371 0.061038 O\n0.577907 -0.001826 0.805664 O\n0.430407 0.001175 0.169130 O\n0.213875 0.740369 0.945550 O\n0.734035 0.442956 0.241026 O\n0.432291 0.397631 0.000875 O\n0.736420 0.240218 0.583463 O\n0.779616 0.057139 0.901618 O\n0.737018 0.583520 0.440918 O\n0.576853 0.804153 0.621541 O\n0.773846 0.904043 0.264795 O\n0.922140 0.680970 0.514825 O\n0.920850 0.515041 0.884552 O\n0.923274 0.883530 0.679093 O\n",
"nsites": 37,
"nelements": 6,
"elements": [
"Mg",
"Ti",
"Fe",
"Co",
"P",
"O"
],
"chemical_system": "Co-Fe-Mg-O-P-Ti",
"density": 3.201766776569925,
"density_atomic": 0.07853903803774365,
"volume": 471.10330002028854,
"volume_molar": 7.667703743845103,
"formula_full": "Mg1 Ti3 Fe2 Co1 P6 O24",
"formula_reduced": "MgTi3Fe2Co(PO4)6",
"formula_anonymous": "ABC2D3E6F24",
"energy": -297.0399989,
"energy_per_atom": -8.028108078378379,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -274.4019989,
"band_gap": 0.1152999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.9999998,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:24.769000Z",
"spacegroup": 146
},
{
"id": "mp-1175188",
"created_at": "2022-09-04T14:48:05.855454Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n1.466910 7.758921 0.000000\n-1.466910 7.758921 0.000000\n0.000000 3.680167 9.666018\nLi Mn Co O\n7 2 3 12\ndirect\n0.495555 0.495555 0.726308 Li\n0.499006 0.499006 0.271060 Li\n0.167987 0.167987 0.575366 Li\n0.172028 0.172028 0.097120 Li\n0.834659 0.834659 0.912029 Li\n0.833043 0.833043 0.417596 Li\n0.000400 0.000400 0.499272 Li\n0.999085 0.999085 0.001016 Mn\n0.669063 0.669063 0.832648 Mn\n0.652058 0.652058 0.350001 Co\n0.346330 0.346330 0.647978 Co\n0.324269 0.324269 0.178172 Co\n0.430231 0.430231 0.961388 O\n0.407900 0.407900 0.466411 O\n0.090624 0.090624 0.806850 O\n0.088595 0.088595 0.291215 O\n0.759152 0.759152 0.120624 O\n0.746432 0.746432 0.648338 O\n0.590049 0.590049 0.533481 O\n0.576778 0.576778 0.026941 O\n0.252404 0.252404 0.362119 O\n0.235809 0.235809 0.875703 O\n0.908632 0.908632 0.712026 O\n0.919910 0.919910 0.186337 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 3.9791270061229995,
"density_atomic": 0.10907591060779546,
"volume": 220.03025110005143,
"volume_molar": 5.521054764927727,
"formula_full": "Li7 Mn2 Co3 O12",
"formula_reduced": "Li7Mn2(CoO4)3",
"formula_anonymous": "A2B3C7D12",
"energy": -156.60344596,
"energy_per_atom": -6.525143581666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -140.10944596,
"band_gap": 0.0147000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.9913679,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:22.636000Z",
"spacegroup": 8
},
{
"id": "mp-1292456",
"created_at": "2022-09-04T14:48:05.870231Z",
"structure_string": "Li6 Ti2 Mn4 O12\n1.0\n0.001820 -3.105863 5.034327\n-3.405022 -2.557805 -5.007521\n6.434253 -3.163537 -0.188490\nLi Ti Mn O\n6 2 4 12\ndirect\n0.583394 0.832870 0.332112 Li\n0.083452 0.832982 0.332364 Li\n0.256480 0.515402 0.022718 Li\n0.746291 0.511503 0.026291 Li\n0.910060 0.150856 0.643731 Li\n0.420482 0.154829 0.640149 Li\n0.835111 0.336044 0.332485 Ti\n0.331360 0.330808 0.334590 Ti\n0.499622 0.993424 0.004038 Mn\n0.163296 0.671245 0.683375 Mn\n0.003541 0.995560 0.983326 Mn\n0.666682 0.673342 0.662850 Mn\n0.850629 0.250232 0.044670 O\n0.379488 0.246524 0.043233 O\n0.316444 0.416603 0.622072 O\n0.786932 0.420416 0.623628 O\n0.550678 0.910028 0.669832 O\n0.018753 0.908007 0.665192 O\n0.616034 0.757071 0.997769 O\n0.147809 0.758899 0.002117 O\n0.195941 0.555487 0.324987 O\n0.698157 0.563368 0.327675 O\n0.970673 0.111051 0.341601 O\n0.468686 0.103445 0.339201 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"Ti",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O-Ti",
"density": 3.8133721086427617,
"density_atomic": 0.10036912303544808,
"volume": 239.11736273239876,
"volume_molar": 5.999993402227015,
"formula_full": "Li6 Ti2 Mn4 O12",
"formula_reduced": "Li3TiMn2O6",
"formula_anonymous": "AB2C3D6",
"energy": -182.93064231,
"energy_per_atom": -7.62211009625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -168.01464231,
"band_gap": 0.5592000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:28.614000Z",
"spacegroup": 2
}
]
}