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{
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{
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{
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{
"id": "mp-1232068",
"created_at": "2022-09-04T14:48:24.355584Z",
"structure_string": "Nd4 Mg2 S8\n1.0\n-4.175595 4.175595 4.407593\n4.175595 -4.175595 4.407593\n4.175595 4.175595 -4.407593\nNd Mg S\n4 2 8\ndirect\n0.875000 0.757074 0.382074 Nd\n0.507074 0.125000 0.882074 Nd\n0.375000 0.492926 0.617926 Nd\n0.242926 0.625000 0.117926 Nd\n0.000000 0.000000 0.000000 Mg\n0.750000 0.250000 0.500000 Mg\n0.506271 0.376523 0.267002 S\n0.760730 0.493729 0.870252 S\n0.109522 0.239270 0.732998 S\n0.623477 0.890478 0.129748 S\n0.243729 0.010730 0.370252 S\n0.989270 0.359522 0.232998 S\n0.640478 0.873477 0.629748 S\n0.126523 0.756271 0.767002 S\n",
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"spacegroup": 122
},
{
"id": "mp-1232069",
"created_at": "2022-09-04T14:46:37.104365Z",
"structure_string": "Nd8 Mg4 S16\n1.0\n14.000748 0.000000 0.000000\n0.000000 8.229600 0.000000\n0.000000 0.000000 6.653422\nNd Mg S\n8 4 16\ndirect\n0.000000 0.000000 0.500000 Nd\n0.500000 0.000000 0.000000 Nd\n0.500000 0.500000 0.000000 Nd\n0.000000 0.500000 0.500000 Nd\n0.230590 0.750000 0.998633 Nd\n0.769410 0.250000 0.001367 Nd\n0.269410 0.250000 0.498633 Nd\n0.730590 0.750000 0.501367 Nd\n0.092690 0.250000 0.922776 Mg\n0.907310 0.750000 0.077224 Mg\n0.407310 0.750000 0.422776 Mg\n0.592690 0.250000 0.577224 Mg\n0.167450 0.017034 0.749603 S\n0.832550 0.982966 0.250397 S\n0.332550 0.982966 0.249603 S\n0.667450 0.017034 0.750397 S\n0.667450 0.482966 0.750397 S\n0.332550 0.517034 0.249603 S\n0.832550 0.517034 0.250397 S\n0.167450 0.482966 0.749603 S\n0.066386 0.750000 0.242390 S\n0.933614 0.250000 0.757610 S\n0.433614 0.250000 0.742390 S\n0.566386 0.750000 0.257610 S\n0.092658 0.250000 0.286144 S\n0.907342 0.750000 0.713856 S\n0.407342 0.750000 0.786144 S\n0.592658 0.250000 0.213856 S\n",
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"formula_full": "Nd8 Mg4 S16",
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},
{
"id": "mp-1232357",
"created_at": "2022-09-04T14:44:26.788350Z",
"structure_string": "Nd6 Mg6 Se18\n1.0\n7.035993 0.000000 0.000000\n-3.517997 6.093349 0.000000\n0.000000 0.000000 19.649052\nNd Mg Se\n6 6 18\ndirect\n0.000000 0.000000 0.352471 Nd\n0.000000 0.000000 0.647529 Nd\n0.666667 0.333333 0.685804 Nd\n0.666667 0.333333 0.980862 Nd\n0.333333 0.666667 0.019138 Nd\n0.333333 0.666667 0.314196 Nd\n0.000000 0.000000 0.162489 Mg\n0.000000 0.000000 0.837511 Mg\n0.666667 0.333333 0.495822 Mg\n0.666667 0.333333 0.170844 Mg\n0.333333 0.666667 0.829156 Mg\n0.333333 0.666667 0.504178 Mg\n0.994234 0.373300 0.582634 Se\n0.005766 0.626700 0.417366 Se\n0.626700 0.620933 0.582634 Se\n0.373300 0.379067 0.417366 Se\n0.379067 0.005766 0.582634 Se\n0.620933 0.994234 0.417366 Se\n0.660901 0.706633 0.915967 Se\n0.672433 0.960033 0.750699 Se\n0.293367 0.954266 0.915967 Se\n0.039967 0.712400 0.750699 Se\n0.045734 0.339099 0.915967 Se\n0.287600 0.327567 0.750699 Se\n0.327567 0.039967 0.249301 Se\n0.339099 0.293367 0.084033 Se\n0.960033 0.287600 0.249301 Se\n0.706633 0.045734 0.084033 Se\n0.712400 0.672433 0.249301 Se\n0.954266 0.660901 0.084033 Se\n",
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"formula_full": "Nd6 Mg6 Se18",
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},
{
"id": "mp-1232048",
"created_at": "2022-09-04T14:40:43.611511Z",
"structure_string": "Nd4 Mg2 Se8\n1.0\n-4.369662 4.369662 4.607561\n4.369662 -4.369662 4.607561\n4.369662 4.369662 -4.607561\nNd Mg Se\n4 2 8\ndirect\n0.875000 0.754422 0.379422 Nd\n0.504422 0.125000 0.879422 Nd\n0.375000 0.495578 0.620578 Nd\n0.245578 0.625000 0.120578 Nd\n0.000000 0.000000 0.000000 Mg\n0.750000 0.250000 0.500000 Mg\n0.506557 0.376272 0.266323 Se\n0.759766 0.493443 0.869715 Se\n0.109949 0.240234 0.733677 Se\n0.623728 0.890051 0.130285 Se\n0.243443 0.009766 0.369715 Se\n0.990234 0.359949 0.233677 Se\n0.640051 0.873728 0.630285 Se\n0.126272 0.756557 0.766323 Se\n",
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},
{
"id": "mp-1232100",
"created_at": "2022-09-04T14:42:25.728383Z",
"structure_string": "Nd8 Mg4 Se16\n1.0\n8.412065 0.000000 0.000000\n0.000000 7.750660 0.000000\n0.000000 0.000000 12.393589\nNd Mg Se\n8 4 16\ndirect\n0.049283 0.750000 0.314892 Nd\n0.950717 0.250000 0.685108 Nd\n0.450717 0.250000 0.814892 Nd\n0.549283 0.750000 0.185108 Nd\n0.066607 0.250000 0.031552 Nd\n0.933393 0.750000 0.968448 Nd\n0.433393 0.750000 0.531552 Nd\n0.566607 0.250000 0.468448 Nd\n0.183755 0.250000 0.412148 Mg\n0.816245 0.750000 0.587852 Mg\n0.316245 0.750000 0.912148 Mg\n0.683755 0.250000 0.087852 Mg\n0.140860 0.497954 0.844352 Se\n0.859140 0.502046 0.155648 Se\n0.359140 0.502046 0.344352 Se\n0.640860 0.497954 0.655648 Se\n0.640860 0.002046 0.655648 Se\n0.359140 0.997954 0.344352 Se\n0.859140 0.997954 0.155648 Se\n0.140860 0.002046 0.844352 Se\n0.897181 0.250000 0.450588 Se\n0.102819 0.750000 0.549412 Se\n0.602819 0.750000 0.950588 Se\n0.397181 0.250000 0.049412 Se\n0.218266 0.750000 0.111274 Se\n0.781734 0.250000 0.888726 Se\n0.281734 0.250000 0.611274 Se\n0.718266 0.750000 0.388726 Se\n",
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},
{
"id": "mp-1232058",
"created_at": "2022-09-04T14:42:51.455968Z",
"structure_string": "Nd8 Mg4 Se16\n1.0\n7.733391 0.000000 0.000000\n-0.044919 9.016146 0.000000\n-1.421292 -2.244120 13.429586\nNd Mg Se\n8 4 16\ndirect\n0.866489 0.299845 0.689353 Nd\n0.133511 0.700155 0.310647 Nd\n0.755014 0.132092 0.000481 Nd\n0.244986 0.867908 0.999519 Nd\n0.631266 0.443135 0.307759 Nd\n0.368734 0.556865 0.692241 Nd\n0.635088 0.960259 0.311747 Nd\n0.364912 0.039741 0.688253 Nd\n0.864843 0.799656 0.704181 Mg\n0.135157 0.200344 0.295819 Mg\n0.751444 0.620561 0.994002 Mg\n0.248556 0.379439 0.005998 Mg\n0.913619 0.358531 0.897197 Se\n0.086381 0.641469 0.102803 Se\n0.884377 0.839398 0.893971 Se\n0.115623 0.160602 0.106029 Se\n0.843196 0.220654 0.376417 Se\n0.156804 0.779346 0.623583 Se\n0.805098 0.719457 0.383742 Se\n0.194902 0.280543 0.616258 Se\n0.701534 0.014238 0.627452 Se\n0.298466 0.985762 0.372548 Se\n0.698812 0.548975 0.623378 Se\n0.301188 0.451025 0.376622 Se\n0.612994 0.892596 0.104168 Se\n0.387006 0.107404 0.895832 Se\n0.591556 0.412097 0.100174 Se\n0.408444 0.587903 0.899826 Se\n",
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},
{
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"structure_string": "Nd8 Mg4 Se16\n1.0\n13.488137 0.000000 0.000000\n0.000000 4.138930 0.000000\n0.000000 0.000000 14.665224\nNd Mg Se\n8 4 16\ndirect\n0.119143 0.250000 0.073521 Nd\n0.880857 0.750000 0.926479 Nd\n0.380857 0.750000 0.573521 Nd\n0.619143 0.250000 0.426479 Nd\n0.136223 0.250000 0.704573 Nd\n0.863777 0.750000 0.295427 Nd\n0.363777 0.750000 0.204573 Nd\n0.636223 0.250000 0.795427 Nd\n0.107089 0.750000 0.461194 Mg\n0.892911 0.250000 0.538806 Mg\n0.392911 0.250000 0.961194 Mg\n0.607089 0.750000 0.038806 Mg\n0.001962 0.750000 0.614395 Se\n0.998038 0.250000 0.385605 Se\n0.498038 0.250000 0.114395 Se\n0.501962 0.750000 0.885605 Se\n0.028167 0.250000 0.883307 Se\n0.971833 0.750000 0.116693 Se\n0.471833 0.750000 0.383307 Se\n0.528167 0.250000 0.616693 Se\n0.224889 0.250000 0.246588 Se\n0.775111 0.750000 0.753412 Se\n0.275111 0.750000 0.746588 Se\n0.724889 0.250000 0.253412 Se\n0.266649 0.750000 0.014070 Se\n0.733351 0.250000 0.985930 Se\n0.233351 0.250000 0.514070 Se\n0.766649 0.750000 0.485930 Se\n",
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},
{
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"structure_string": "Nd4 Mg2 Se8\n1.0\n0.000000 6.003146 6.003146\n6.003146 0.000000 6.003146\n6.003146 6.003146 0.000000\nNd Mg Se\n4 2 8\ndirect\n0.125000 0.625000 0.125000 Nd\n0.125000 0.125000 0.625000 Nd\n0.625000 0.125000 0.125000 Nd\n0.125000 0.125000 0.125000 Nd\n0.500000 0.500000 0.500000 Mg\n0.750000 0.750000 0.750000 Mg\n0.877745 0.877745 0.877745 Se\n0.366765 0.877745 0.877745 Se\n0.877745 0.366765 0.877745 Se\n0.877745 0.877745 0.366765 Se\n0.372255 0.372255 0.883235 Se\n0.372255 0.883235 0.372255 Se\n0.883235 0.372255 0.372255 Se\n0.372255 0.372255 0.372255 Se\n",
"nsites": 14,
"nelements": 3,
"elements": [
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],
"chemical_system": "Mg-Nd-Se",
"density": 4.82510526287892,
"density_atomic": 0.032356483966601464,
"volume": 432.67989236564995,
"volume_molar": 18.611851541768523,
"formula_full": "Nd4 Mg2 Se8",
"formula_reduced": "Nd2MgSe4",
"formula_anonymous": "AB2C4",
"energy": -77.12644637,
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"energy_above_hull": null,
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"total_magnetization": 8.91e-05,
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"updated_at": "2021-11-28T01:36:44.172000Z",
"spacegroup": 227
},
{
"id": "mp-1232049",
"created_at": "2022-09-04T14:39:34.906974Z",
"structure_string": "Nd16 Mg8 Se32\n1.0\n8.147051 0.000000 0.000000\n0.000000 13.605262 0.000000\n0.000000 0.000000 13.648757\nNd Mg Se\n16 8 32\ndirect\n0.885444 0.108213 0.684966 Nd\n0.114556 0.891787 0.184966 Nd\n0.885444 0.391787 0.184966 Nd\n0.114556 0.608213 0.684966 Nd\n0.383727 0.126706 0.326338 Nd\n0.616273 0.873294 0.826338 Nd\n0.383727 0.373294 0.826338 Nd\n0.616273 0.626706 0.326338 Nd\n0.630907 0.134363 0.992800 Nd\n0.369093 0.865637 0.492800 Nd\n0.630907 0.365637 0.492800 Nd\n0.369093 0.634363 0.992800 Nd\n0.130991 0.134941 0.993482 Nd\n0.869009 0.865059 0.493482 Nd\n0.130991 0.365059 0.493482 Nd\n0.869009 0.634941 0.993482 Nd\n0.385249 0.112108 0.692824 Mg\n0.614751 0.887892 0.192824 Mg\n0.385249 0.387892 0.192824 Mg\n0.614751 0.612108 0.692824 Mg\n0.880395 0.126083 0.320036 Mg\n0.119605 0.873917 0.820036 Mg\n0.880395 0.373917 0.820036 Mg\n0.119605 0.626083 0.320036 Mg\n0.881698 0.010521 0.879913 Se\n0.118302 0.989479 0.379913 Se\n0.881698 0.489479 0.379913 Se\n0.118302 0.510521 0.879913 Se\n0.382938 0.028524 0.128626 Se\n0.617062 0.971476 0.628626 Se\n0.382938 0.471476 0.628626 Se\n0.617062 0.528524 0.128626 Se\n0.373646 0.025827 0.867652 Se\n0.626354 0.974173 0.367652 Se\n0.373646 0.474173 0.367652 Se\n0.626354 0.525827 0.867652 Se\n0.874546 0.047134 0.139233 Se\n0.125454 0.952866 0.639233 Se\n0.874546 0.452866 0.639233 Se\n0.125454 0.547134 0.139233 Se\n0.881805 0.209270 0.496967 Se\n0.118195 0.790730 0.996967 Se\n0.881805 0.290730 0.996967 Se\n0.118195 0.709270 0.496967 Se\n0.381760 0.210339 0.523140 Se\n0.618240 0.789661 0.023140 Se\n0.381760 0.289661 0.023140 Se\n0.618240 0.710339 0.523140 Se\n0.134068 0.231803 0.773700 Se\n0.865932 0.768197 0.273700 Se\n0.134068 0.268197 0.273700 Se\n0.865932 0.731803 0.773700 Se\n0.637440 0.232937 0.777323 Se\n0.362560 0.767063 0.277323 Se\n0.637440 0.267063 0.277323 Se\n0.362560 0.732937 0.777323 Se\n",
"nsites": 56,
"nelements": 3,
"elements": [
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"Mg",
"Se"
],
"chemical_system": "Mg-Nd-Se",
"density": 5.519923390403303,
"density_atomic": 0.037015837571984324,
"volume": 1512.865942614357,
"volume_molar": 16.269092245417394,
"formula_full": "Nd16 Mg8 Se32",
"formula_reduced": "Nd2MgSe4",
"formula_anonymous": "AB2C4",
"energy": -308.71586883,
"energy_per_atom": -5.512783371964285,
"energy_above_hull": null,
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"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -293.61186883,
"band_gap": 1.0584000000000002,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0004337,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:33.929000Z",
"spacegroup": 29
},
{
"id": "mp-1232051",
"created_at": "2022-09-04T14:48:04.593983Z",
"structure_string": "Nd8 Mg4 Se16\n1.0\n6.966365 0.000000 0.000000\n0.000000 8.565181 0.000000\n0.000000 0.000000 14.629458\nNd Mg Se\n8 4 16\ndirect\n0.500000 0.000000 0.000000 Nd\n0.000000 0.000000 0.500000 Nd\n0.000000 0.500000 0.500000 Nd\n0.500000 0.500000 0.000000 Nd\n0.000841 0.750000 0.233364 Nd\n0.999159 0.250000 0.766636 Nd\n0.500841 0.250000 0.266636 Nd\n0.499159 0.750000 0.733364 Nd\n0.917177 0.250000 0.092544 Mg\n0.082823 0.750000 0.907456 Mg\n0.417177 0.750000 0.407456 Mg\n0.582823 0.250000 0.592544 Mg\n0.745764 0.013020 0.168787 Se\n0.254236 0.986980 0.831213 Se\n0.245764 0.986980 0.331213 Se\n0.754236 0.013020 0.668787 Se\n0.754236 0.486980 0.668787 Se\n0.245764 0.513020 0.331213 Se\n0.254236 0.513020 0.831213 Se\n0.745764 0.486980 0.168787 Se\n0.244869 0.750000 0.069083 Se\n0.755131 0.250000 0.930917 Se\n0.744869 0.250000 0.430917 Se\n0.255131 0.750000 0.569083 Se\n0.282705 0.250000 0.091850 Se\n0.717295 0.750000 0.908150 Se\n0.782705 0.750000 0.408150 Se\n0.217295 0.250000 0.591850 Se\n",
"nsites": 28,
"nelements": 3,
"elements": [
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"Mg",
"Se"
],
"chemical_system": "Mg-Nd-Se",
"density": 4.783353684236589,
"density_atomic": 0.03207650369439599,
"volume": 872.9130913632526,
"volume_molar": 18.774305383700884,
"formula_full": "Nd8 Mg4 Se16",
"formula_reduced": "Nd2MgSe4",
"formula_anonymous": "AB2C4",
"energy": -154.53012833,
"energy_per_atom": -5.518933154642857,
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"formation_energy": null,
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"updated_at": "2021-11-28T01:38:26.621000Z",
"spacegroup": 62
}
]
}