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{
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{
"id": "mp-1246631",
"created_at": "2022-09-04T14:41:27.347195Z",
"structure_string": "Li6 V12 N22\n1.0\n10.552370 0.000000 0.000000\n0.000000 10.552370 0.000000\n0.000000 0.000000 5.200614\nLi V N\n6 12 22\ndirect\n0.308439 0.808439 0.856708 Li\n0.691561 0.191561 0.856708 Li\n0.191561 0.308439 0.856708 Li\n0.808439 0.691561 0.856708 Li\n0.500000 0.500000 0.874111 Li\n0.000000 0.000000 0.874111 Li\n0.424869 0.287413 0.553191 V\n0.575131 0.712587 0.553191 V\n0.075131 0.787413 0.553191 V\n0.924869 0.212587 0.553191 V\n0.287413 0.575131 0.553191 V\n0.712587 0.424869 0.553191 V\n0.787413 0.924869 0.553191 V\n0.212587 0.075131 0.553191 V\n0.881057 0.381057 0.076725 V\n0.118943 0.618943 0.076725 V\n0.618943 0.881057 0.076725 V\n0.381057 0.118943 0.076725 V\n0.323976 0.416513 0.651938 N\n0.676024 0.583487 0.651938 N\n0.176024 0.916513 0.651938 N\n0.823976 0.083487 0.651938 N\n0.416513 0.676024 0.651938 N\n0.583487 0.323976 0.651938 N\n0.916513 0.823976 0.651938 N\n0.083487 0.176024 0.651938 N\n0.427950 0.266315 0.214740 N\n0.572050 0.733685 0.214740 N\n0.072050 0.766315 0.214740 N\n0.927950 0.233685 0.214740 N\n0.266315 0.572050 0.214740 N\n0.733685 0.427950 0.214740 N\n0.766315 0.927950 0.214740 N\n0.233685 0.072050 0.214740 N\n0.852076 0.352076 0.721616 N\n0.147924 0.647924 0.721616 N\n0.647924 0.852076 0.721616 N\n0.352076 0.147924 0.721616 N\n0.500000 0.000000 0.104852 N\n0.000000 0.500000 0.104852 N\n",
"nsites": 40,
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"elements": [
"Li",
"V",
"N"
],
"chemical_system": "Li-N-V",
"density": 2.7558726622355785,
"density_atomic": 0.06907252772984504,
"volume": 579.1014360506267,
"volume_molar": 8.71857590553753,
"formula_full": "Li6 V12 N22",
"formula_reduced": "Li3V6N11",
"formula_anonymous": "A3B6C11",
"energy": -337.16968380000003,
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"energy_uncorrected": -329.2276838,
"band_gap": 0.7609000000000001,
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"updated_at": "2021-11-28T01:35:21.035000Z",
"spacegroup": 100
},
{
"id": "mp-1042286",
"created_at": "2022-09-04T14:45:20.636307Z",
"structure_string": "Co8 Si16 O48\n1.0\n5.104953 0.000000 0.000000\n0.000000 10.790964 0.000000\n0.000000 0.000000 18.472324\nCo Si O\n8 16 48\ndirect\n0.439364 0.542356 0.373865 Co\n0.560636 0.457644 0.626135 Co\n0.939364 0.457644 0.126135 Co\n0.060636 0.542356 0.873865 Co\n0.439364 0.042356 0.126135 Co\n0.560636 0.957644 0.873865 Co\n0.939364 0.957644 0.373865 Co\n0.060636 0.042356 0.626135 Co\n0.625105 0.168572 0.276444 Si\n0.766908 0.329469 0.974262 Si\n0.733092 0.329469 0.474262 Si\n0.874895 0.668572 0.723556 Si\n0.125105 0.831428 0.223556 Si\n0.374895 0.331428 0.776444 Si\n0.266908 0.170531 0.974262 Si\n0.766908 0.829469 0.525738 Si\n0.733092 0.829469 0.025738 Si\n0.874895 0.168572 0.776444 Si\n0.374895 0.831428 0.723556 Si\n0.625105 0.668572 0.223556 Si\n0.233092 0.670531 0.025738 Si\n0.125105 0.331428 0.276444 Si\n0.233092 0.170531 0.474262 Si\n0.266908 0.670531 0.525738 Si\n0.796495 0.046136 0.824403 O\n0.336910 0.549081 0.575132 O\n0.203505 0.953864 0.175597 O\n0.777571 0.861802 0.439241 O\n0.277571 0.638198 0.439241 O\n0.970739 0.717115 0.545003 O\n0.875918 0.132608 0.690094 O\n0.124082 0.367392 0.190094 O\n0.777571 0.361802 0.060759 O\n0.875918 0.632608 0.809906 O\n0.296495 0.953864 0.675597 O\n0.722429 0.861802 0.939241 O\n0.663090 0.450919 0.424868 O\n0.375918 0.367392 0.690094 O\n0.703505 0.546136 0.175597 O\n0.336910 0.049081 0.924868 O\n0.296495 0.453864 0.824403 O\n0.167621 0.220353 0.795351 O\n0.332379 0.220353 0.295351 O\n0.529261 0.217115 0.454997 O\n0.722429 0.361802 0.560759 O\n0.624082 0.132608 0.190094 O\n0.836910 0.950919 0.575132 O\n0.167621 0.720353 0.704649 O\n0.222429 0.638198 0.939241 O\n0.624082 0.632608 0.309906 O\n0.663090 0.950919 0.075132 O\n0.277571 0.138198 0.060759 O\n0.163090 0.049081 0.424868 O\n0.667621 0.279647 0.795351 O\n0.203505 0.453864 0.324403 O\n0.832379 0.279647 0.295351 O\n0.832379 0.779647 0.204649 O\n0.836910 0.450919 0.924868 O\n0.222429 0.138198 0.560759 O\n0.163090 0.549081 0.075132 O\n0.332379 0.720353 0.204649 O\n0.029261 0.282885 0.454997 O\n0.470739 0.282885 0.954997 O\n0.667621 0.779647 0.704649 O\n0.470739 0.782885 0.545003 O\n0.529261 0.717115 0.045003 O\n0.029261 0.782885 0.045003 O\n0.375918 0.867392 0.809906 O\n0.703505 0.046136 0.324403 O\n0.970739 0.217115 0.954997 O\n0.124082 0.867392 0.309906 O\n0.796495 0.546136 0.675597 O\n",
"nsites": 72,
"nelements": 3,
"elements": [
"Co",
"Si",
"O"
],
"chemical_system": "Co-O-Si",
"density": 2.7558464299827596,
"density_atomic": 0.0707552984776354,
"volume": 1017.5916369395012,
"volume_molar": 8.511222324789573,
"formula_full": "Co8 Si16 O48",
"formula_reduced": "Co(SiO3)2",
"formula_anonymous": "AB2C6",
"energy": -552.97733,
"energy_per_atom": -7.6802406944444455,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -506.89733,
"band_gap": 0.8842000000000001,
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"updated_at": "2021-11-28T01:37:05.620000Z",
"spacegroup": 61
},
{
"id": "mp-1022874",
"created_at": "2022-09-04T14:39:43.243147Z",
"structure_string": "Mg12 Mn2 Ga2\n1.0\n4.886495 0.000000 0.000000\n0.000000 6.218334 0.000000\n0.000000 0.000000 10.727756\nMg Mn Ga\n12 2 2\ndirect\n0.000000 0.254483 0.085102 Mg\n0.000000 0.745517 0.085102 Mg\n0.000000 0.500000 0.833710 Mg\n0.500000 0.242434 0.912510 Mg\n0.500000 0.757566 0.912510 Mg\n0.500000 0.500000 0.667595 Mg\n0.000000 0.754483 0.585102 Mg\n0.000000 0.245517 0.585102 Mg\n0.000000 0.000000 0.333710 Mg\n0.500000 0.742434 0.412510 Mg\n0.500000 0.257566 0.412510 Mg\n0.500000 0.000000 0.167595 Mg\n0.000000 0.500000 0.328201 Mn\n0.000000 0.000000 0.828201 Mn\n0.500000 0.500000 0.175268 Ga\n0.500000 0.000000 0.675268 Ga\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mg",
"Mn",
"Ga"
],
"chemical_system": "Ga-Mg-Mn",
"density": 2.7558247351918164,
"density_atomic": 0.04908395979157108,
"volume": 325.97207046746036,
"volume_molar": 12.269060576148034,
"formula_full": "Mg12 Mn2 Ga2",
"formula_reduced": "Mg6MnGa",
"formula_anonymous": "ABC6",
"energy": -42.65516907,
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"updated_at": "2021-11-28T01:34:33.840000Z",
"spacegroup": 38
},
{
"id": "mp-1177734",
"created_at": "2022-09-04T14:42:14.521901Z",
"structure_string": "Li24 Cr8 P16 O64\n1.0\n9.903997 0.000000 0.000000\n0.000000 8.740983 0.000000\n0.000000 7.557182 14.631896\nLi Cr P O\n24 8 16 64\ndirect\n0.398740 0.988427 0.443938 Li\n0.886692 0.622990 0.792546 Li\n0.622029 0.585633 0.729473 Li\n0.086948 0.273271 0.017532 Li\n0.112062 0.023837 0.247917 Li\n0.584519 0.255323 0.003312 Li\n0.084519 0.744677 0.496688 Li\n0.612062 0.976163 0.252083 Li\n0.586948 0.726729 0.482468 Li\n0.122029 0.414367 0.770527 Li\n0.386692 0.377010 0.707454 Li\n0.898740 0.011573 0.056062 Li\n0.101260 0.988427 0.943938 Li\n0.613308 0.622990 0.292546 Li\n0.877971 0.585633 0.229473 Li\n0.413052 0.273271 0.517532 Li\n0.387938 0.023837 0.747917 Li\n0.915481 0.255323 0.503312 Li\n0.415481 0.744677 0.996688 Li\n0.887938 0.976163 0.752083 Li\n0.913052 0.726729 0.982468 Li\n0.377971 0.414367 0.270527 Li\n0.113308 0.377010 0.207454 Li\n0.601260 0.011573 0.556062 Li\n0.853924 0.031475 0.386145 Cr\n0.377729 0.558941 0.859861 Cr\n0.877729 0.441059 0.640139 Cr\n0.353924 0.968525 0.113855 Cr\n0.646076 0.031475 0.886145 Cr\n0.122271 0.558941 0.359861 Cr\n0.622271 0.441059 0.140139 Cr\n0.146076 0.968525 0.613855 Cr\n0.849213 0.258967 0.161094 P\n0.363786 0.775860 0.636467 P\n0.850151 0.829906 0.597510 P\n0.339717 0.358138 0.088557 P\n0.839717 0.641862 0.411443 P\n0.350151 0.170094 0.902490 P\n0.863786 0.224140 0.863533 P\n0.349213 0.741033 0.338906 P\n0.650787 0.258967 0.661094 P\n0.136214 0.775860 0.136467 P\n0.649849 0.829906 0.097510 P\n0.160283 0.358138 0.588557 P\n0.660283 0.641862 0.911443 P\n0.149849 0.170094 0.402490 P\n0.636214 0.224140 0.363533 P\n0.150787 0.741033 0.838906 P\n0.052620 0.020324 0.417593 O\n0.580047 0.595418 0.844388 O\n0.766006 0.771481 0.685186 O\n0.190633 0.320286 0.116023 O\n0.356113 0.513905 0.991129 O\n0.929066 0.153787 0.253036 O\n0.754774 0.900158 0.512403 O\n0.654403 0.064238 0.344774 O\n0.166231 0.548989 0.852540 O\n0.402997 0.604619 0.723664 O\n0.920022 0.237441 0.085255 O\n0.697074 0.203943 0.167666 O\n0.475755 0.815701 0.565301 O\n0.218092 0.755329 0.606134 O\n0.937316 0.679640 0.601637 O\n0.412221 0.197597 0.094007 O\n0.912221 0.802403 0.405993 O\n0.437316 0.320360 0.898363 O\n0.718092 0.244671 0.893866 O\n0.197074 0.796057 0.332334 O\n0.975755 0.184299 0.934699 O\n0.420022 0.762559 0.414745 O\n0.902997 0.395381 0.776336 O\n0.666231 0.451011 0.647460 O\n0.154403 0.935762 0.155226 O\n0.254774 0.099842 0.987597 O\n0.429066 0.846213 0.246964 O\n0.690633 0.679714 0.383977 O\n0.856113 0.486095 0.508871 O\n0.266006 0.228519 0.814814 O\n0.552620 0.979676 0.082407 O\n0.080047 0.404582 0.655612 O\n0.919953 0.595418 0.344388 O\n0.447380 0.020324 0.917593 O\n0.733994 0.771481 0.185186 O\n0.143887 0.513905 0.491129 O\n0.309367 0.320286 0.616023 O\n0.570934 0.153787 0.753036 O\n0.745226 0.900158 0.012403 O\n0.845597 0.064238 0.844774 O\n0.333769 0.548989 0.352540 O\n0.097003 0.604619 0.223664 O\n0.579978 0.237441 0.585255 O\n0.024245 0.815701 0.065301 O\n0.802926 0.203943 0.667666 O\n0.281908 0.755329 0.106134 O\n0.562684 0.679640 0.101637 O\n0.087779 0.197597 0.594007 O\n0.587779 0.802403 0.905993 O\n0.062684 0.320360 0.398363 O\n0.781908 0.244671 0.393866 O\n0.524245 0.184299 0.434699 O\n0.302926 0.796057 0.832334 O\n0.079978 0.762559 0.914745 O\n0.597003 0.395381 0.276336 O\n0.833769 0.451011 0.147460 O\n0.345597 0.935762 0.655226 O\n0.245226 0.099842 0.487597 O\n0.070934 0.846213 0.746964 O\n0.643887 0.486095 0.008871 O\n0.809367 0.679714 0.883977 O\n0.233994 0.228519 0.314814 O\n0.419953 0.404582 0.155612 O\n0.947380 0.979676 0.582407 O\n",
"nsites": 112,
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"elements": [
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"P",
"O"
],
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"density_atomic": 0.08841921224778242,
"volume": 1266.6930314436158,
"volume_molar": 6.8108961920219295,
"formula_full": "Li24 Cr8 P16 O64",
"formula_reduced": "Li3Cr(PO4)2",
"formula_anonymous": "AB2C3D8",
"energy": -821.7670610700001,
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"updated_at": "2021-11-28T01:35:40.866000Z",
"spacegroup": 14
},
{
"id": "mp-30139",
"created_at": "2022-09-04T14:47:56.773736Z",
"structure_string": "Be2 Br4\n1.0\n-2.793471 3.124928 5.826790\n2.793471 -3.124928 5.826790\n2.793471 3.124928 -5.826790\nBe Br\n2 4\ndirect\n0.000000 0.250000 0.250000 Be\n0.000000 0.750000 0.750000 Be\n0.295555 0.103213 0.192342 Br\n0.704445 0.896787 0.807658 Br\n0.089129 0.396787 0.692342 Br\n0.910871 0.603213 0.307658 Br\n",
"nsites": 6,
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"elements": [
"Be",
"Br"
],
"chemical_system": "Be-Br",
"density": 2.7556871884807554,
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"volume": 203.45742333408523,
"volume_molar": 20.420820699746162,
"formula_full": "Be2 Br4",
"formula_reduced": "BeBr2",
"formula_anonymous": "AB2",
"energy": -22.42237695,
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"updated_at": "2021-11-28T01:38:23.174000Z",
"spacegroup": 72
},
{
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"id": "mp-584450",
"created_at": "2022-09-04T14:45:27.898974Z",
"structure_string": "Li18 Co6 P16 O58\n1.0\n4.910554 8.494784 0.000000\n-4.910554 8.494784 0.000000\n0.000000 0.173514 13.739730\nLi Co P O\n18 6 16 58\ndirect\n0.234440 0.664109 0.936464 Li\n0.904735 0.328734 0.564680 Li\n0.101074 0.237412 0.936043 Li\n0.898926 0.762588 0.063957 Li\n0.335460 0.335684 0.120389 Li\n0.762588 0.898926 0.563957 Li\n0.664540 0.664316 0.879611 Li\n0.671266 0.095265 0.935320 Li\n0.664109 0.234440 0.436464 Li\n0.000000 0.000000 0.500000 Li\n0.328734 0.904735 0.064680 Li\n0.000000 0.000000 0.000000 Li\n0.664316 0.664540 0.379611 Li\n0.237412 0.101074 0.436043 Li\n0.095265 0.671266 0.435320 Li\n0.335891 0.765560 0.563536 Li\n0.335684 0.335460 0.620389 Li\n0.765560 0.335891 0.063536 Li\n0.569011 0.997906 0.752455 Co\n0.430989 0.002094 0.247545 Co\n0.002094 0.430989 0.747545 Co\n0.997906 0.569011 0.252455 Co\n0.437206 0.562794 0.750000 Co\n0.562794 0.437206 0.250000 Co\n0.089707 0.232964 0.156769 P\n0.664525 0.667337 0.125714 P\n0.685733 0.222873 0.656560 P\n0.910293 0.767036 0.843231 P\n0.317236 0.909613 0.845826 P\n0.682764 0.090387 0.154174 P\n0.332663 0.335475 0.374286 P\n0.777127 0.314267 0.843440 P\n0.667337 0.664525 0.625714 P\n0.232964 0.089707 0.656769 P\n0.222873 0.685733 0.156560 P\n0.090387 0.682764 0.654174 P\n0.335475 0.332663 0.874286 P\n0.767036 0.910293 0.343231 P\n0.314267 0.777127 0.343440 P\n0.909613 0.317236 0.345826 P\n0.478253 0.630500 0.335335 O\n0.672837 0.072820 0.658591 O\n0.927180 0.327163 0.841409 O\n0.784180 0.999498 0.249090 O\n0.108313 0.517887 0.664563 O\n0.788889 0.211111 0.750000 O\n0.002983 0.762947 0.932385 O\n0.507335 0.811731 0.160502 O\n0.215820 0.000502 0.750910 O\n0.622014 0.890852 0.331546 O\n0.780558 0.219781 0.933242 O\n0.995516 0.775905 0.565736 O\n0.188269 0.492665 0.339498 O\n0.630500 0.478253 0.835335 O\n0.219781 0.780559 0.433242 O\n0.224095 0.004484 0.934264 O\n0.513204 0.671443 0.666804 O\n0.890852 0.622014 0.831546 O\n0.000502 0.215820 0.250910 O\n0.321536 0.193419 0.334674 O\n0.747755 0.330380 0.346914 O\n0.083058 0.252423 0.654447 O\n0.072820 0.672837 0.158591 O\n0.762947 0.002983 0.432385 O\n0.341204 0.328384 0.484451 O\n0.219441 0.780219 0.066758 O\n0.669620 0.252245 0.153086 O\n0.517887 0.108313 0.164563 O\n0.678464 0.806581 0.665326 O\n0.999498 0.784180 0.749090 O\n0.891687 0.482113 0.335437 O\n0.658796 0.671616 0.515549 O\n0.252423 0.083058 0.154447 O\n0.328384 0.341204 0.984451 O\n0.328557 0.486796 0.833196 O\n0.377986 0.109148 0.668454 O\n0.811731 0.507335 0.660502 O\n0.780219 0.219441 0.566758 O\n0.775905 0.995516 0.065736 O\n0.671443 0.513204 0.166804 O\n0.327163 0.927180 0.341409 O\n0.237053 0.997017 0.567615 O\n0.482113 0.891687 0.835437 O\n0.109148 0.377986 0.168454 O\n0.004484 0.224095 0.434264 O\n0.252245 0.669620 0.653086 O\n0.521747 0.369500 0.664665 O\n0.806581 0.678464 0.165326 O\n0.492665 0.188269 0.839498 O\n0.997017 0.237053 0.067615 O\n0.486796 0.328557 0.333196 O\n0.369500 0.521747 0.164665 O\n0.747577 0.916942 0.845553 O\n0.671616 0.658796 0.015549 O\n0.211111 0.788889 0.250000 O\n0.916942 0.747577 0.345553 O\n0.193419 0.321536 0.834674 O\n0.330380 0.747755 0.846914 O\n",
"nsites": 98,
"nelements": 4,
"elements": [
"Li",
"Co",
"P",
"O"
],
"chemical_system": "Co-Li-O-P",
"density": 2.755417648697997,
"density_atomic": 0.08549388446581162,
"volume": 1146.280820111636,
"volume_molar": 7.043943315510726,
"formula_full": "Li18 Co6 P16 O58",
"formula_reduced": "Li9Co3P8O29",
"formula_anonymous": "A3B8C9D29",
"energy": -693.6724854,
"energy_per_atom": -7.0782906673469395,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -643.9984854,
"band_gap": 1.5143,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.3e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:00.121000Z",
"spacegroup": 15
}
]
}