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{
"id": "mp-775",
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{
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"updated_at": "2021-11-28T01:38:25.463000Z",
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{
"id": "mp-1237686",
"created_at": "2022-09-04T14:48:09.368222Z",
"structure_string": "Rb8 Al4 H16 N8\n1.0\n11.602421 0.000000 0.000000\n0.000000 11.602421 0.000000\n0.000000 0.000000 5.661742\nRb Al H N\n8 4 16 8\ndirect\n0.991747 0.244573 0.404068 Rb\n0.008253 0.755427 0.404068 Rb\n0.744573 0.508253 0.404068 Rb\n0.508253 0.255427 0.595932 Rb\n0.255427 0.491747 0.404068 Rb\n0.491747 0.744573 0.595932 Rb\n0.755427 0.991747 0.595932 Rb\n0.244573 0.008253 0.595932 Rb\n0.750000 0.250000 0.000000 Al\n0.250000 0.750000 0.000000 Al\n0.750000 0.750000 0.000000 Al\n0.250000 0.250000 0.000000 Al\n0.498653 0.533228 0.201410 H\n0.501347 0.466772 0.201410 H\n0.033228 0.001347 0.201410 H\n0.001347 0.966772 0.798590 H\n0.966772 0.998653 0.201410 H\n0.998653 0.033228 0.798590 H\n0.466772 0.498653 0.798590 H\n0.533228 0.501347 0.798590 H\n0.605142 0.077306 0.124483 H\n0.394858 0.922694 0.124483 H\n0.577306 0.894858 0.124483 H\n0.894858 0.422694 0.875517 H\n0.422694 0.105142 0.124483 H\n0.105142 0.577306 0.875517 H\n0.922694 0.605142 0.875517 H\n0.077306 0.394858 0.875517 H\n0.573904 0.054673 0.955611 N\n0.426096 0.945327 0.955611 N\n0.554673 0.926096 0.955611 N\n0.926096 0.445327 0.044389 N\n0.445327 0.073904 0.955611 N\n0.073904 0.554673 0.044389 N\n0.945327 0.573904 0.044389 N\n0.054673 0.426096 0.044389 N\n",
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{
"id": "mp-1009504",
"created_at": "2022-09-04T14:48:09.376557Z",
"structure_string": "Eu1 Zn1 Ge1\n1.0\n2.147825 -3.720141 0.000000\n2.147825 3.720141 0.000000\n0.000000 0.000000 4.463422\nEu Zn Ge\n1 1 1\ndirect\n0.333333 0.666667 0.000000 Eu\n0.666667 0.333333 0.500000 Zn\n0.000000 0.000000 0.500000 Ge\n",
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"updated_at": "2021-11-28T01:38:33.132000Z",
"spacegroup": 187
},
{
"id": "mp-1027832",
"created_at": "2022-09-04T14:48:09.378474Z",
"structure_string": "Li1 Mg14 Cu1\n1.0\n6.330429 -0.017152 0.000000\n-3.180069 5.508040 0.000000\n0.000000 0.000000 9.889758\nLi Mg Cu\n1 14 1\ndirect\n0.163489 0.831744 0.125000 Li\n0.168485 0.334242 0.625000 Mg\n0.169620 0.834810 0.625000 Mg\n0.671810 0.339369 0.125000 Mg\n0.665330 0.331800 0.625000 Mg\n0.671810 0.832440 0.125000 Mg\n0.665330 0.833529 0.625000 Mg\n0.325449 0.167963 0.362781 Mg\n0.325449 0.167963 0.887219 Mg\n0.325449 0.657487 0.362781 Mg\n0.325449 0.657487 0.887219 Mg\n0.842470 0.171235 0.365846 Mg\n0.842470 0.171235 0.884154 Mg\n0.835347 0.667674 0.375933 Mg\n0.835347 0.667674 0.874067 Mg\n0.166694 0.333347 0.125000 Cu\n",
"nsites": 16,
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"density": 1.9810620510622163,
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"volume": 344.2991828618875,
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"formula_full": "Li1 Mg14 Cu1",
"formula_reduced": "LiMg14Cu",
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{
"id": "mp-1073015",
"created_at": "2022-09-04T14:48:09.385753Z",
"structure_string": "Mg8 Si12\n1.0\n3.955224 0.000000 0.000000\n-0.767223 5.825375 0.000000\n-1.248521 -1.554438 16.304427\nMg Si\n8 12\ndirect\n0.416303 0.959414 0.770411 Mg\n0.552460 0.005603 0.220125 Mg\n0.969086 0.972579 0.943956 Mg\n0.415311 0.693352 0.056651 Mg\n0.525030 0.496043 0.278934 Mg\n0.622748 0.497526 0.728683 Mg\n0.650559 0.813843 0.445311 Mg\n0.115232 0.528576 0.550315 Mg\n0.813280 0.468151 0.950090 Si\n0.525250 0.206898 0.053965 Si\n0.349475 0.623352 0.875366 Si\n0.057418 0.279989 0.143408 Si\n0.103040 0.808215 0.327626 Si\n0.049918 0.196025 0.663545 Si\n0.568830 0.304569 0.440598 Si\n0.513397 0.158467 0.573863 Si\n0.036500 0.209810 0.355580 Si\n0.730253 0.824023 0.621981 Si\n0.006137 0.268705 0.824343 Si\n0.979640 0.684838 0.175288 Si\n",
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{
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"structure_string": "Sr2 B4 Rh5\n1.0\n0.000000 5.071398 5.666987\n2.795154 0.000000 5.666987\n2.795154 5.071398 0.000000\nSr B Rh\n2 4 5\ndirect\n0.855602 0.855602 0.144398 Sr\n0.144398 0.144398 0.855602 Sr\n0.793150 0.463029 0.536971 B\n0.206850 0.536971 0.463029 B\n0.536971 0.206850 0.793150 B\n0.463029 0.793150 0.206850 B\n0.500000 0.500000 0.500000 Rh\n0.500000 0.500000 0.000000 Rh\n0.000000 0.000000 0.500000 Rh\n0.750000 0.750000 0.750000 Rh\n0.250000 0.250000 0.250000 Rh\n",
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{
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{
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{
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"id": "mp-1201071",
"created_at": "2022-09-04T14:48:09.412534Z",
"structure_string": "Mg4 H56 Se4 O44\n1.0\n0.000000 0.000000 -6.882699\n0.000000 -12.267555 0.000000\n-12.352986 0.000000 0.000000\nMg H Se O\n4 56 4 44\ndirect\n0.959316 0.894841 0.584373 Mg\n0.459316 0.105159 0.915627 Mg\n0.040684 0.605159 0.084373 Mg\n0.540684 0.394841 0.415627 Mg\n0.900836 0.778528 0.766172 H\n0.400836 0.221472 0.733828 H\n0.099164 0.721472 0.266172 H\n0.599164 0.278528 0.233828 H\n0.128777 0.806305 0.765530 H\n0.628777 0.193695 0.734470 H\n0.871223 0.693695 0.265530 H\n0.371223 0.306305 0.234470 H\n0.698814 0.727774 0.578927 H\n0.198814 0.272226 0.921073 H\n0.301186 0.772226 0.078927 H\n0.801186 0.227774 0.421073 H\n0.750286 0.749036 0.456754 H\n0.250286 0.250964 0.043246 H\n0.249714 0.750964 0.956754 H\n0.749714 0.249036 0.543246 H\n0.304198 0.776596 0.576992 H\n0.804198 0.223404 0.923008 H\n0.695802 0.723404 0.076992 H\n0.195802 0.276596 0.423008 H\n0.248059 0.817399 0.457889 H\n0.748059 0.182601 0.042111 H\n0.751941 0.682601 0.957889 H\n0.251941 0.317399 0.542111 H\n0.801340 0.950067 0.388424 H\n0.301340 0.049933 0.111576 H\n0.198660 0.549933 0.888424 H\n0.698660 0.450067 0.611576 H\n0.979939 0.028857 0.406514 H\n0.479939 0.971143 0.093486 H\n0.020061 0.471143 0.906514 H\n0.520061 0.528857 0.593486 H\n0.024866 0.106370 0.636865 H\n0.524866 0.893630 0.863135 H\n0.975134 0.393630 0.136865 H\n0.475134 0.606370 0.363135 H\n0.223027 0.058661 0.585975 H\n0.723027 0.941339 0.914025 H\n0.776973 0.441339 0.085975 H\n0.276973 0.558661 0.414025 H\n0.670289 0.969384 0.719915 H\n0.170289 0.030616 0.780085 H\n0.329711 0.530616 0.219915 H\n0.829711 0.469384 0.280085 H\n0.605082 0.000512 0.599197 H\n0.105082 0.999488 0.900803 H\n0.394918 0.499488 0.099197 H\n0.894918 0.500512 0.400803 H\n0.454017 0.019978 0.439832 H\n0.954017 0.980022 0.060168 H\n0.545983 0.480022 0.939832 H\n0.045983 0.519978 0.560168 H\n0.500668 0.136149 0.485679 H\n0.000668 0.863851 0.014321 H\n0.499332 0.363851 0.985679 H\n0.999332 0.636149 0.514321 H\n0.996220 0.323225 0.719063 Se\n0.496220 0.676775 0.780937 Se\n0.003780 0.176775 0.219063 Se\n0.503780 0.823225 0.280937 Se\n0.921751 0.442968 0.670701 O\n0.421751 0.557033 0.829299 O\n0.078249 0.057032 0.170701 O\n0.578249 0.942967 0.329299 O\n0.986244 0.322101 0.855339 O\n0.486245 0.677899 0.644661 O\n0.013756 0.177899 0.355339 O\n0.513756 0.822101 0.144661 O\n0.222349 0.297713 0.677018 O\n0.722348 0.702287 0.822982 O\n0.777652 0.202287 0.177018 O\n0.277651 0.797713 0.322982 O\n0.852069 0.222379 0.669993 O\n0.352069 0.777621 0.830007 O\n0.147931 0.277621 0.169993 O\n0.647931 0.722379 0.330007 O\n0.001266 0.827669 0.734938 O\n0.501266 0.172331 0.765062 O\n0.998734 0.672331 0.234938 O\n0.498734 0.327669 0.265062 O\n0.806563 0.752577 0.531095 O\n0.306563 0.247423 0.968905 O\n0.193437 0.747423 0.031095 O\n0.693437 0.252577 0.468905 O\n0.221477 0.827655 0.536661 O\n0.721477 0.172345 0.963339 O\n0.778523 0.672345 0.036661 O\n0.278523 0.327655 0.463339 O\n0.921048 0.960631 0.432544 O\n0.421048 0.039369 0.067456 O\n0.078952 0.539369 0.932544 O\n0.578952 0.460631 0.567456 O\n0.107243 0.040371 0.630850 O\n0.607243 0.959629 0.869150 O\n0.892757 0.459629 0.130850 O\n0.392757 0.540371 0.369150 O\n0.704029 0.961600 0.643041 O\n0.204029 0.038400 0.856959 O\n0.295971 0.538400 0.143041 O\n0.795971 0.461601 0.356959 O\n0.438917 0.066000 0.505110 O\n0.938917 0.934000 0.994890 O\n0.561083 0.434000 0.005110 O\n0.061083 0.566000 0.494890 O\n",
"nsites": 108,
"nelements": 4,
"elements": [
"Mg",
"H",
"Se",
"O"
],
"chemical_system": "H-Mg-O-Se",
"density": 1.868251752270522,
"density_atomic": 0.10354640264715961,
"volume": 1043.0106429483242,
"volume_molar": 5.815886024086027,
"formula_full": "Mg4 H56 Se4 O44",
"formula_reduced": "MgH14SeO11",
"formula_anonymous": "ABC11D14",
"energy": -581.05311193,
"energy_per_atom": -5.380121406759259,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -550.82511193,
"band_gap": 4.3468,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0012357,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:23.806000Z",
"spacegroup": 19
},
{
"id": "mp-1199320",
"created_at": "2022-09-04T14:48:09.420965Z",
"structure_string": "Na8 Cr4 P8 O30\n1.0\n9.877316 0.000000 0.000000\n0.000000 7.865719 0.000000\n0.000000 6.116156 8.568521\nNa Cr P O\n8 4 8 30\ndirect\n0.341405 0.855846 0.680291 Na\n0.158595 0.855846 0.180291 Na\n0.658595 0.144154 0.319709 Na\n0.841405 0.144154 0.819709 Na\n0.535491 0.845943 0.213489 Na\n0.964509 0.845943 0.713489 Na\n0.464509 0.154057 0.786511 Na\n0.035491 0.154057 0.286511 Na\n0.243950 0.369681 0.947471 Cr\n0.256050 0.369681 0.447471 Cr\n0.756050 0.630319 0.052529 Cr\n0.743950 0.630319 0.552529 Cr\n0.353576 0.128765 0.300038 P\n0.146424 0.128765 0.800038 P\n0.646424 0.871235 0.699962 P\n0.853576 0.871235 0.199962 P\n0.376128 0.581023 0.102611 P\n0.123872 0.581023 0.602611 P\n0.623872 0.418977 0.897389 P\n0.876128 0.418977 0.397389 P\n0.254217 0.144346 0.179772 O\n0.245783 0.144346 0.679772 O\n0.745783 0.855654 0.820228 O\n0.754217 0.855654 0.320228 O\n0.441404 0.345547 0.209634 O\n0.058596 0.345547 0.709634 O\n0.558596 0.654453 0.790366 O\n0.941404 0.654453 0.290366 O\n0.229664 0.127161 0.925162 O\n0.270336 0.127161 0.425162 O\n0.770336 0.872839 0.074838 O\n0.729664 0.872839 0.574838 O\n0.457460 0.958894 0.362008 O\n0.042540 0.958894 0.862008 O\n0.542540 0.041106 0.637992 O\n0.957460 0.041106 0.137992 O\n0.228123 0.581582 0.712403 O\n0.271877 0.581582 0.212403 O\n0.771877 0.418418 0.287597 O\n0.728123 0.418418 0.787597 O\n0.306543 0.601169 0.963525 O\n0.193457 0.601169 0.463525 O\n0.693457 0.398831 0.036475 O\n0.806543 0.398831 0.536475 O\n0.492525 0.731338 0.056033 O\n0.007475 0.731338 0.556033 O\n0.507475 0.268662 0.943967 O\n0.992525 0.268662 0.443967 O\n0.500000 0.500000 0.500000 O\n0.000000 0.500000 0.000000 O\n",
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"elements": [
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],
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"density": 2.792914895635486,
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"volume": 665.7071798036878,
"volume_molar": 8.017964683440876,
"formula_full": "Na8 Cr4 P8 O30",
"formula_reduced": "Na4Cr2P4O15",
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"energy": -363.19591856,
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"updated_at": "2021-11-28T01:38:38.193000Z",
"spacegroup": 14
}
]
}