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{
"id": "mp-1350121",
"created_at": "2022-09-04T14:43:59.238351Z",
"structure_string": "Li2 V4 P8 H4 O32\n1.0\n7.764318 0.000000 0.000000\n-1.918193 9.085798 0.000000\n-1.918680 -4.655413 7.817161\nLi V P H O\n2 4 8 4 32\ndirect\n0.357285 0.630140 0.907875 Li\n0.852753 0.870440 0.290310 Li\n0.499735 0.010794 0.745508 V\n0.990081 0.500514 0.000734 V\n0.003335 0.491878 0.504975 V\n0.487921 0.001835 0.248764 V\n0.268859 0.355976 0.392454 P\n0.265242 0.349875 0.893967 P\n0.231670 0.843679 0.510217 P\n0.229050 0.856704 0.997823 P\n0.766854 0.147636 0.497817 P\n0.763332 0.153703 0.992067 P\n0.732828 0.646992 0.602413 P\n0.732926 0.659589 0.102739 P\n0.510424 0.508114 0.735207 H\n0.492547 0.494611 0.259304 H\n0.989021 0.009465 0.507888 H\n0.999730 0.000125 0.999650 H\n0.052052 0.949030 0.937509 O\n0.340076 0.951047 0.872416 O\n0.629952 0.180264 0.816376 O\n0.681263 0.835093 0.946297 O\n0.158174 0.444173 0.930923 O\n0.159338 0.446636 0.428598 O\n0.317405 0.177150 0.541581 O\n0.362079 0.829245 0.684409 O\n0.439566 0.451970 0.868130 O\n0.443773 0.458345 0.361099 O\n0.656159 0.058802 0.623083 O\n0.818308 0.326745 0.466943 O\n0.824291 0.332534 0.978352 O\n0.056587 0.946402 0.429881 O\n0.131077 0.322305 0.745042 O\n0.131955 0.347114 0.228385 O\n0.863852 0.661725 0.763716 O\n0.863266 0.674800 0.262029 O\n0.942988 0.043097 0.574333 O\n0.184212 0.666990 0.531099 O\n0.183108 0.678682 0.010988 O\n0.352418 0.935051 0.386408 O\n0.553152 0.551579 0.628983 O\n0.558529 0.555154 0.125578 O\n0.633739 0.154421 0.325424 O\n0.684040 0.823751 0.438829 O\n0.844342 0.552782 0.572273 O\n0.853565 0.568166 0.070363 O\n0.324960 0.169672 0.059351 O\n0.366749 0.840645 0.173970 O\n0.659894 0.056956 0.124951 O\n0.939394 0.051353 0.067927 O\n",
"nsites": 50,
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"elements": [
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"V",
"P",
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],
"chemical_system": "H-Li-O-P-V",
"density": 2.95530371013981,
"density_atomic": 0.09066810862248038,
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"volume_molar": 6.641961381454099,
"formula_full": "Li2 V4 P8 H4 O32",
"formula_reduced": "LiV2P4(HO8)2",
"formula_anonymous": "AB2C2D4E16",
"energy": -213.46078627,
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"updated_at": "2021-11-28T01:36:09.003000Z",
"spacegroup": 1
},
{
"id": "mp-1175968",
"created_at": "2022-09-04T14:43:59.239442Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.751647 0.000000 0.000000\n1.425123 6.527032 0.000000\n1.392529 0.356764 7.619722\nLi Mn Co O\n9 2 5 16\ndirect\n0.811481 0.616000 0.137935 Li\n0.939836 0.880085 0.377256 Li\n0.688856 0.369952 0.872112 Li\n0.563433 0.131329 0.615713 Li\n0.432793 0.875461 0.379967 Li\n0.311639 0.621667 0.134238 Li\n0.188589 0.374127 0.875394 Li\n0.065866 0.132251 0.607318 Li\n0.124921 0.250242 0.252361 Li\n0.999222 0.004219 0.003146 Mn\n0.496076 0.002575 0.003616 Mn\n0.254050 0.493024 0.494567 Co\n0.374734 0.750052 0.747370 Co\n0.624620 0.248015 0.251936 Co\n0.754794 0.492140 0.495073 Co\n0.873953 0.746339 0.743159 Co\n0.728004 0.929727 0.163393 O\n0.827279 0.200998 0.428274 O\n0.577453 0.712100 0.926004 O\n0.470619 0.447873 0.675301 O\n0.359017 0.202151 0.426931 O\n0.222896 0.940083 0.165807 O\n0.094096 0.712466 0.923898 O\n0.968626 0.448477 0.687560 O\n0.897809 0.281601 0.070398 O\n0.024494 0.567293 0.333210 O\n0.778177 0.048473 0.831767 O\n0.650766 0.808580 0.579722 O\n0.532289 0.559271 0.314329 O\n0.425543 0.280840 0.068850 O\n0.273713 0.064302 0.837187 O\n0.164356 0.808288 0.576210 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
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"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.1970213864092285,
"density_atomic": 0.11186723034558163,
"volume": 286.0533857962265,
"volume_molar": 5.383292981685814,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -208.39307793,
"energy_per_atom": -6.5122836853125,
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"band_gap": 0.3791000000000002,
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"updated_at": "2021-11-28T01:36:22.769000Z",
"spacegroup": 1
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{
"id": "mp-10130",
"created_at": "2022-09-04T14:43:59.242146Z",
"structure_string": "U2 Ni21 B6\n1.0\n0.000000 5.315907 5.315907\n5.315907 0.000000 5.315907\n5.315907 5.315907 0.000000\nU Ni B\n2 21 6\ndirect\n0.750000 0.750000 0.750000 U\n0.250000 0.250000 0.250000 U\n0.340318 0.000000 0.659682 Ni\n0.843610 0.385463 0.385463 Ni\n0.614537 0.614537 0.614537 Ni\n0.000000 0.340318 0.000000 Ni\n0.340318 0.000000 0.000000 Ni\n0.000000 0.340318 0.659682 Ni\n0.659682 0.000000 0.340318 Ni\n0.000000 0.000000 0.340318 Ni\n0.340318 0.659682 0.000000 Ni\n0.659682 0.340318 0.000000 Ni\n0.000000 0.659682 0.340318 Ni\n0.000000 0.000000 0.659682 Ni\n0.156390 0.614537 0.614537 Ni\n0.659682 0.000000 0.000000 Ni\n0.000000 0.659682 0.000000 Ni\n0.000000 0.000000 0.000000 Ni\n0.385463 0.385463 0.385463 Ni\n0.385463 0.843610 0.385463 Ni\n0.614537 0.614537 0.156390 Ni\n0.614537 0.156390 0.614537 Ni\n0.385463 0.385463 0.843610 Ni\n0.734582 0.265418 0.734582 B\n0.265418 0.265418 0.734582 B\n0.734582 0.734582 0.265418 B\n0.734582 0.265418 0.265418 B\n0.265418 0.734582 0.734582 B\n0.265418 0.734582 0.265418 B\n",
"nsites": 29,
"nelements": 3,
"elements": [
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"Ni",
"B"
],
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"density": 9.801996695475282,
"density_atomic": 0.09652412618575862,
"volume": 300.44302026821896,
"volume_molar": 6.23900054625775,
"formula_full": "U2 Ni21 B6",
"formula_reduced": "U2(Ni7B2)3",
"formula_anonymous": "A2B6C21",
"energy": -193.31164826,
"energy_per_atom": -6.665918905517241,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:36:11.722000Z",
"spacegroup": 225
},
{
"id": "mp-567389",
"created_at": "2022-09-04T14:44:10.227337Z",
"structure_string": "Li2 Zn1 Ge1\n1.0\n0.000000 3.087228 3.087228\n3.087228 0.000000 3.087228\n3.087228 3.087228 0.000000\nLi Zn Ge\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Li\n0.750000 0.750000 0.750000 Li\n0.500000 0.500000 0.500000 Zn\n0.000000 0.000000 0.000000 Ge\n",
"nsites": 4,
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"elements": [
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"Zn",
"Ge"
],
"chemical_system": "Ge-Li-Zn",
"density": 4.287058252506112,
"density_atomic": 0.06797103488250146,
"volume": 58.84859641926336,
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"formula_full": "Li2 Zn1 Ge1",
"formula_reduced": "Li2ZnGe",
"formula_anonymous": "ABC2",
"energy": -10.65267279,
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"updated_at": "2021-11-28T01:36:37.830000Z",
"spacegroup": 225
},
{
"id": "mp-726169",
"created_at": "2022-09-04T14:43:59.144278Z",
"structure_string": "Cd4 N4 F12\n1.0\n6.118865 0.000000 0.000000\n0.000000 6.384258 0.000000\n0.000000 0.000000 8.450394\nCd N F\n4 4 12\ndirect\n0.500000 0.500000 0.000000 Cd\n0.000000 0.000000 0.500000 Cd\n0.500000 0.500000 0.500000 Cd\n0.000000 0.000000 0.000000 Cd\n0.619983 0.874525 0.250000 N\n0.880017 0.374525 0.250000 N\n0.380017 0.125475 0.750000 N\n0.119983 0.625475 0.750000 N\n0.660658 0.831476 0.045803 F\n0.839342 0.331476 0.454197 F\n0.339342 0.168524 0.545803 F\n0.160658 0.668524 0.954197 F\n0.339342 0.168524 0.954197 F\n0.160658 0.668524 0.545803 F\n0.660658 0.831476 0.454197 F\n0.839342 0.331476 0.045803 F\n0.429943 0.474973 0.250000 F\n0.070057 0.974973 0.250000 F\n0.570057 0.525027 0.750000 F\n0.929943 0.025027 0.750000 F\n",
"nsites": 20,
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"elements": [
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"N",
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"density": 3.690461932814561,
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"volume": 330.1096797682404,
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"formula_full": "Cd4 N4 F12",
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"updated_at": "2021-11-28T01:36:25.872000Z",
"spacegroup": 62
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{
"id": "mp-1205741",
"created_at": "2022-09-04T14:43:59.151227Z",
"structure_string": "Ti3 Mn3 As3\n1.0\n3.199887 -5.542366 0.000000\n3.199887 5.542366 0.000000\n0.000000 0.000000 3.521175\nTi Mn As\n3 3 3\ndirect\n0.588682 0.000000 0.000000 Ti\n0.000000 0.588682 0.000000 Ti\n0.411318 0.411318 0.000000 Ti\n0.248110 0.000000 0.500000 Mn\n0.000000 0.248110 0.500000 Mn\n0.751890 0.751890 0.500000 Mn\n0.333333 0.666667 0.500000 As\n0.666667 0.333333 0.500000 As\n0.000000 0.000000 0.000000 As\n",
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"volume": 124.89568930554438,
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"formula_full": "Ti3 Mn3 As3",
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"formula_anonymous": "ABC",
"energy": -71.03352276,
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{
"id": "mp-1186048",
"created_at": "2022-09-04T14:43:59.160558Z",
"structure_string": "Na6 Fe2\n1.0\n3.466416 -6.004008 0.000000\n3.466416 6.004008 0.000000\n0.000000 0.000000 5.395952\nNa Fe\n6 2\ndirect\n0.174691 0.349383 0.250000 Na\n0.650617 0.825309 0.250000 Na\n0.174691 0.825309 0.250000 Na\n0.825309 0.650617 0.750000 Na\n0.349383 0.174691 0.750000 Na\n0.825309 0.174691 0.750000 Na\n0.333333 0.666667 0.750000 Fe\n0.666667 0.333333 0.250000 Fe\n",
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{
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"formula_full": "Mo8 P9 H56 N12 Cl1 O56",
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{
"id": "mp-1233312",
"created_at": "2022-09-04T14:43:59.169284Z",
"structure_string": "Sr6 Mg1 Te8 O22\n1.0\n7.318071 0.258754 -2.321726\n-2.360918 9.207425 -1.398867\n0.223397 -0.057565 9.480173\nSr Mg Te O\n6 1 8 22\ndirect\n0.295802 0.029156 0.107852 Sr\n0.701372 0.965386 0.886045 Sr\n0.889444 0.086911 0.321166 Sr\n0.144785 0.940238 0.683355 Sr\n0.316289 0.542745 0.662977 Sr\n0.744961 0.462841 0.388685 Sr\n0.311160 0.386034 0.316854 Mg\n0.970121 0.387063 0.116108 Te\n0.942779 0.656706 0.809352 Te\n0.967270 0.237344 0.770483 Te\n0.011298 0.754608 0.237717 Te\n0.507454 0.706360 0.065374 Te\n0.500726 0.306607 0.965308 Te\n0.511607 0.800397 0.462043 Te\n0.456758 0.176812 0.501479 Te\n0.978342 0.537871 0.643284 O\n0.059560 0.438782 0.341727 O\n0.464522 0.598201 0.392321 O\n0.493504 0.383723 0.538196 O\n0.800504 0.208312 0.098374 O\n0.189866 0.771120 0.880253 O\n0.701144 0.153230 0.704241 O\n0.317284 0.846968 0.306958 O\n0.397999 0.806212 0.614817 O\n0.617402 0.172203 0.383106 O\n0.024464 0.157303 0.598564 O\n0.996434 0.869604 0.410323 O\n0.449320 0.331390 0.154332 O\n0.571749 0.684072 0.887507 O\n0.583283 0.909259 0.119880 O\n0.415928 0.103132 0.895905 O\n0.974781 0.885768 0.108930 O\n0.024427 0.090667 0.878678 O\n0.238298 0.175293 0.328785 O\n0.829565 0.785932 0.702706 O\n0.727559 0.657323 0.196152 O\n0.297234 0.372999 0.846554 O\n",
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{
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"structure_string": "Fe6 O10 F2\n1.0\n5.514901 0.000000 0.000000\n1.465448 5.351484 0.000000\n2.077541 1.522797 6.595474\nFe O F\n6 10 2\ndirect\n0.663917 0.655003 0.840493 Fe\n0.304943 0.360312 0.666892 Fe\n0.695057 0.639688 0.333108 Fe\n0.336083 0.344997 0.159507 Fe\n0.000000 0.000000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.011078 0.655744 0.664576 O\n0.906846 0.891257 0.296938 O\n0.224679 0.237235 0.962421 O\n0.562470 0.565245 0.627017 O\n0.775321 0.762765 0.037579 O\n0.437530 0.434755 0.372983 O\n0.093154 0.108743 0.703062 O\n0.988922 0.344256 0.335424 O\n0.311322 0.698458 0.994253 O\n0.688678 0.301542 0.005747 O\n0.374852 0.964619 0.331427 F\n0.625148 0.035381 0.668573 F\n",
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],
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{
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{
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"structure_string": "Mg8 Mn4 Sb4 O24\n1.0\n-0.225884 5.402708 -0.000004\n0.000002 -0.000006 7.556376\n10.617958 -0.419061 0.000003\nMg Mn Sb O\n8 4 4 24\ndirect\n0.569813 0.749999 0.263966 Mg\n0.569807 0.749998 0.763967 Mg\n0.430191 0.250000 0.236035 Mg\n0.430188 0.250001 0.736035 Mg\n0.026940 0.750000 0.016397 Mg\n0.026933 0.749998 0.516400 Mg\n0.973059 0.250002 0.483603 Mg\n0.973065 0.250001 0.983601 Mg\n0.000002 0.500004 0.749996 Mn\n0.999972 0.000003 0.749996 Mn\n0.000022 0.499990 0.250003 Mn\n0.000002 0.000008 0.249993 Mn\n0.499998 0.500000 0.000004 Sb\n0.500006 0.499999 0.499998 Sb\n0.499995 0.000000 0.000002 Sb\n0.500003 0.999999 0.499997 Sb\n0.581561 0.250000 0.432305 O\n0.581558 0.249999 0.932313 O\n0.418440 0.750001 0.067697 O\n0.418442 0.750000 0.567687 O\n0.925359 0.749998 0.195289 O\n0.925370 0.750001 0.695292 O\n0.074644 0.250001 0.304714 O\n0.074628 0.250000 0.804707 O\n0.679384 0.435491 0.165253 O\n0.679380 0.435491 0.665248 O\n0.320619 0.935490 0.334748 O\n0.320616 0.935491 0.834751 O\n0.679382 0.064511 0.165252 O\n0.679378 0.064508 0.665247 O\n0.320624 0.564510 0.334749 O\n0.320618 0.564509 0.834751 O\n0.198549 0.071298 0.079053 O\n0.198535 0.071301 0.579037 O\n0.801450 0.571297 0.420949 O\n0.801468 0.571302 0.920963 O\n0.198550 0.428702 0.079052 O\n0.198532 0.428699 0.579036 O\n0.801452 0.928702 0.420950 O\n0.801468 0.928698 0.920963 O\n",
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"formula_full": "Mg8 Mn4 Sb4 O24",
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]
}