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{
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{
"id": "mp-1074149",
"created_at": "2022-09-04T14:39:15.820061Z",
"structure_string": "Mg4 Si7\n1.0\n1.826049 8.038892 0.000000\n-1.826049 8.038892 0.000000\n0.000000 0.045062 6.768322\nMg Si\n4 7\ndirect\n0.920504 0.920504 0.399274 Mg\n0.079496 0.079496 0.600726 Mg\n0.164805 0.164805 0.007290 Mg\n0.835195 0.835195 0.992710 Mg\n0.690062 0.690062 0.341641 Si\n0.309938 0.309938 0.658359 Si\n0.545194 0.545194 0.241949 Si\n0.454806 0.454806 0.758051 Si\n0.288012 0.288012 0.289574 Si\n0.711988 0.711988 0.710426 Si\n0.000000 0.000000 0.000000 Si\n",
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{
"id": "mp-1074135",
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"structure_string": "Mg8 Si14\n1.0\n6.655906 -0.014234 -1.702771\n-0.068694 3.935900 -0.660417\n0.187423 0.117502 14.941141\nMg Si\n8 14\ndirect\n0.765950 0.850774 0.065440 Mg\n0.644878 0.103732 0.493742 Mg\n0.881981 0.672957 0.648809 Mg\n0.389011 0.519844 0.342271 Mg\n0.277160 0.898350 0.157447 Mg\n0.653664 0.239308 0.897209 Mg\n0.382964 0.669800 0.580778 Mg\n0.918016 0.560117 0.421026 Mg\n0.402995 0.319253 0.035514 Si\n0.037788 0.354588 0.037630 Si\n0.344995 0.760801 0.935273 Si\n0.975766 0.764243 0.904216 Si\n0.241958 0.078567 0.445701 Si\n0.048721 0.124215 0.560000 Si\n0.948715 0.218651 0.796380 Si\n0.998271 0.422931 0.196862 Si\n0.657738 0.987740 0.299591 Si\n0.423202 0.670110 0.778012 Si\n0.621407 0.238787 0.692268 Si\n0.631983 0.421201 0.190797 Si\n0.021556 0.975786 0.296339 Si\n0.227631 0.151888 0.721068 Si\n",
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"updated_at": "2021-11-28T01:39:33.214000Z",
"spacegroup": 1
},
{
"id": "mp-1074203",
"created_at": "2022-09-04T14:48:24.215548Z",
"structure_string": "Mg8 Si14\n1.0\n2.211967 14.602905 0.000000\n-2.211967 14.602905 0.000000\n0.000000 0.042379 5.687943\nMg Si\n8 14\ndirect\n0.584987 0.584987 0.201055 Mg\n0.771888 0.771888 0.450711 Mg\n0.327506 0.327506 0.204094 Mg\n0.216421 0.216421 0.700751 Mg\n0.590991 0.590991 0.703362 Mg\n0.955350 0.955350 0.214999 Mg\n0.321883 0.321883 0.709794 Mg\n0.221122 0.221122 0.195279 Mg\n0.043794 0.043794 0.463311 Si\n0.041935 0.041935 0.943716 Si\n0.499413 0.499413 0.492872 Si\n0.499720 0.499720 0.927458 Si\n0.770899 0.770899 0.951958 Si\n0.867722 0.867722 0.943664 Si\n0.411021 0.411021 0.928119 Si\n0.131805 0.131805 0.961305 Si\n0.673854 0.673854 0.424007 Si\n0.869642 0.869642 0.464750 Si\n0.411496 0.411496 0.485168 Si\n0.131685 0.131685 0.440417 Si\n0.676209 0.676209 0.977162 Si\n0.953215 0.953215 0.719740 Si\n",
"nsites": 22,
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"elements": [
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"formula_full": "Mg8 Si14",
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"spacegroup": 8
},
{
"id": "mp-1209822",
"created_at": "2022-09-04T14:41:05.126979Z",
"structure_string": "Nd4 S7\n1.0\n5.607508 0.000000 0.000000\n0.000000 5.607508 0.000000\n0.000000 0.000000 8.084708\nNd S\n4 7\ndirect\n0.246542 0.246542 0.272203 Nd\n0.753458 0.753458 0.272203 Nd\n0.246542 0.753458 0.727797 Nd\n0.753458 0.246542 0.727797 Nd\n0.252952 0.252952 0.635661 S\n0.747048 0.747048 0.635661 S\n0.252952 0.747048 0.364339 S\n0.747048 0.252952 0.364339 S\n0.000000 0.000000 0.000000 S\n0.500000 0.000000 0.000000 S\n0.000000 0.500000 0.000000 S\n",
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"elements": [
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"density_atomic": 0.043270164135869135,
"volume": 254.21673847734417,
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"formula_full": "Nd4 S7",
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"updated_at": "2021-11-28T01:35:12.035000Z",
"spacegroup": 111
},
{
"id": "mp-1255862",
"created_at": "2022-09-04T14:41:05.641529Z",
"structure_string": "Mg8 Si14\n1.0\n14.288380 -0.002834 -3.635096\n0.000913 3.946252 0.000121\n0.325222 0.000330 7.083033\nMg Si\n8 14\ndirect\n0.928552 0.727935 0.724429 Mg\n0.511073 0.727283 0.151788 Mg\n0.343350 0.227176 0.237889 Mg\n0.655703 0.227535 0.038599 Mg\n0.844276 0.727997 0.111549 Mg\n0.096112 0.227683 0.781109 Mg\n0.427616 0.227329 0.800752 Mg\n0.574256 0.227412 0.487498 Mg\n0.955612 0.227973 0.343532 Si\n0.963514 0.227857 0.004493 Si\n0.047506 0.727834 0.474085 Si\n0.138443 0.227477 0.186628 Si\n0.555190 0.727649 0.788807 Si\n0.439171 0.727519 0.488913 Si\n0.190491 0.727281 0.038471 Si\n0.796587 0.227947 0.795431 Si\n0.701428 0.727689 0.348844 Si\n0.198871 0.227457 0.520036 Si\n0.335081 0.727420 0.948121 Si\n0.804742 0.227614 0.430479 Si\n0.700998 0.727738 0.700551 Si\n0.295016 0.727457 0.597967 Si\n",
"nsites": 22,
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"elements": [
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"chemical_system": "Mg-Si",
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{
"id": "mp-624307",
"created_at": "2022-09-04T14:41:02.955739Z",
"structure_string": "Cu14 Te8\n1.0\n3.870561 -6.704009 0.000000\n3.870561 6.704009 0.000000\n0.000000 0.000000 7.851253\nCu Te\n14 8\ndirect\n0.333333 0.666667 0.205267 Cu\n0.666667 0.333333 0.971443 Cu\n0.799429 0.200571 0.478933 Cu\n0.799429 0.598858 0.478933 Cu\n0.401142 0.200571 0.478933 Cu\n0.204081 0.795919 0.447234 Cu\n0.204081 0.408162 0.447234 Cu\n0.591838 0.795919 0.447234 Cu\n0.853597 0.146403 0.848496 Cu\n0.853597 0.707193 0.848496 Cu\n0.292807 0.146403 0.848496 Cu\n0.207527 0.792473 0.963637 Cu\n0.207527 0.415054 0.963637 Cu\n0.584946 0.792473 0.963637 Cu\n0.000000 0.000000 0.064520 Te\n0.000000 0.000000 0.546823 Te\n0.518863 0.481137 0.227475 Te\n0.518863 0.037726 0.227475 Te\n0.962274 0.481137 0.227475 Te\n0.493808 0.506192 0.715540 Te\n0.493808 0.987616 0.715540 Te\n0.012384 0.506192 0.715540 Te\n",
"nsites": 22,
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"density": 7.785848277644575,
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"formula_full": "Cu14 Te8",
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},
{
"id": "mp-1074147",
"created_at": "2022-09-04T14:40:57.768678Z",
"structure_string": "Mg8 Si14\n1.0\n4.265783 0.000000 0.000000\n0.852828 7.076452 0.000000\n1.385861 0.508025 13.574428\nMg Si\n8 14\ndirect\n0.829712 0.133936 0.081412 Mg\n0.667597 0.366565 0.489659 Mg\n0.144645 0.192484 0.647360 Mg\n0.197139 0.573772 0.340503 Mg\n0.725865 0.557442 0.154911 Mg\n0.095120 0.481648 0.808255 Mg\n0.113986 0.651692 0.571835 Mg\n0.205874 0.064827 0.420946 Mg\n0.295780 0.418256 0.041347 Si\n0.440521 0.849098 0.017528 Si\n0.000859 0.709058 0.966816 Si\n0.363577 0.155823 0.934922 Si\n0.646090 0.753767 0.438212 Si\n0.686893 0.981127 0.562813 Si\n0.878631 0.162977 0.849771 Si\n0.303144 0.905746 0.192229 Si\n0.724605 0.260100 0.300805 Si\n0.008897 0.860168 0.795595 Si\n0.600375 0.462709 0.678858 Si\n0.251668 0.256750 0.209083 Si\n0.769179 0.912211 0.280353 Si\n0.557052 0.793475 0.713265 Si\n",
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{
"id": "mp-1074240",
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"structure_string": "Mg8 Si14\n1.0\n1.807167 12.665508 0.000000\n-1.807167 12.665508 0.000000\n0.000000 1.424927 8.627715\nMg Si\n8 14\ndirect\n0.380862 0.380862 0.021690 Mg\n0.154914 0.154914 0.702533 Mg\n0.541308 0.541308 0.865638 Mg\n0.724168 0.724168 0.409265 Mg\n0.315074 0.315074 0.506228 Mg\n0.006979 0.006979 0.367176 Mg\n0.605381 0.605381 0.435485 Mg\n0.699974 0.699974 0.007997 Mg\n0.853010 0.853010 0.780915 Si\n0.414605 0.414605 0.304801 Si\n0.968832 0.968832 0.095887 Si\n0.904497 0.904497 0.515162 Si\n0.170447 0.170447 0.245185 Si\n0.113691 0.113691 0.032644 Si\n0.467501 0.467501 0.627965 Si\n0.825146 0.825146 0.237285 Si\n0.287342 0.287342 0.861767 Si\n0.950323 0.950323 0.831206 Si\n0.046971 0.046971 0.634137 Si\n0.746887 0.746887 0.709221 Si\n0.268729 0.268729 0.154384 Si\n0.557721 0.557721 0.149759 Si\n",
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{
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"structure_string": "Y8 C14\n1.0\n13.773828 0.000000 0.000000\n0.000000 3.722636 0.000000\n0.000000 1.650118 6.273498\nY C\n8 14\ndirect\n0.944913 0.366282 0.261015 Y\n0.444913 0.633718 0.238985 Y\n0.055087 0.633718 0.738985 Y\n0.555087 0.366282 0.761015 Y\n0.662567 0.056049 0.339761 Y\n0.162567 0.943951 0.160239 Y\n0.337433 0.943951 0.660239 Y\n0.837433 0.056049 0.839761 Y\n0.500000 0.000000 0.500000 C\n0.000000 0.000000 0.000000 C\n0.784207 0.469145 0.076487 C\n0.284207 0.530855 0.423513 C\n0.215793 0.530855 0.923513 C\n0.715793 0.469145 0.576487 C\n0.196601 0.378440 0.452871 C\n0.696601 0.621560 0.047129 C\n0.395389 0.267418 0.949539 C\n0.895389 0.732582 0.550461 C\n0.604611 0.732582 0.050461 C\n0.104611 0.267418 0.449539 C\n0.303399 0.378440 0.952871 C\n0.803399 0.621560 0.547129 C\n",
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{
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"structure_string": "In8 Br14\n1.0\n16.033490 -3.908373 0.000000\n16.033490 3.908373 0.000000\n15.080774 0.000000 6.702124\nIn Br\n8 14\ndirect\n0.151058 0.151058 0.151058 In\n0.708160 0.708160 0.708160 In\n0.417064 0.417064 0.417064 In\n0.500000 0.500000 0.500000 In\n0.582936 0.582936 0.582936 In\n0.291840 0.291840 0.291840 In\n0.000000 0.000000 0.000000 In\n0.848942 0.848942 0.848942 In\n0.139126 0.630972 0.630972 Br\n0.096944 0.627694 0.096944 Br\n0.096944 0.096944 0.627694 Br\n0.369028 0.369028 0.860874 Br\n0.372306 0.903056 0.903056 Br\n0.630972 0.139126 0.630972 Br\n0.630972 0.630972 0.139126 Br\n0.903056 0.372306 0.903056 Br\n0.654749 0.654749 0.654749 Br\n0.627694 0.096944 0.096944 Br\n0.903056 0.903056 0.372306 Br\n0.860874 0.369028 0.369028 Br\n0.345251 0.345251 0.345251 Br\n0.369028 0.860874 0.369028 Br\n",
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{
"id": "mp-1074835",
"created_at": "2022-09-04T14:41:15.228709Z",
"structure_string": "Mg14 Si8\n1.0\n-5.459242 0.000000 0.000000\n-0.004898 -6.228875 0.000000\n1.518979 3.083658 13.213961\nMg Si\n14 8\ndirect\n0.892098 0.164511 0.218838 Mg\n0.914679 0.675415 0.254603 Mg\n0.457748 0.471891 0.369254 Mg\n0.446177 0.967061 0.337778 Mg\n0.053728 0.577734 0.029630 Mg\n0.303359 0.601809 0.591090 Mg\n0.695691 0.476027 0.821112 Mg\n0.300106 0.094985 0.574360 Mg\n0.570017 0.827420 0.046347 Mg\n0.586279 0.315205 0.022822 Mg\n0.058130 0.054764 0.990465 Mg\n0.539373 0.964716 0.786254 Mg\n0.783547 0.348113 0.576151 Mg\n0.776912 0.822402 0.530518 Mg\n0.245349 0.691779 0.863888 Si\n0.370870 0.190068 0.174993 Si\n0.397434 0.590146 0.185188 Si\n0.967432 0.123976 0.721388 Si\n0.238140 0.305481 0.862400 Si\n0.977231 0.449617 0.409847 Si\n0.968168 0.055424 0.403893 Si\n0.957462 0.735174 0.725452 Si\n",
"nsites": 22,
"nelements": 2,
"elements": [
"Mg",
"Si"
],
"chemical_system": "Mg-Si",
"density": 2.087791872974095,
"density_atomic": 0.04896070899604885,
"volume": 449.339898279974,
"volume_molar": 12.29994598420948,
"formula_full": "Mg14 Si8",
"formula_reduced": "Mg7Si4",
"formula_anonymous": "A4B7",
"energy": -64.70248171,
"energy_per_atom": -2.941021895909091,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -65.27048171,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0017171,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:18.209000Z",
"spacegroup": 1
},
{
"id": "mp-867190",
"created_at": "2022-09-04T14:44:17.381525Z",
"structure_string": "Pr8 Ge14\n1.0\n3.041212 -7.069040 0.000000\n3.041212 7.069040 0.000000\n0.000000 0.000000 12.168820\nPr Ge\n8 14\ndirect\n0.518957 0.009034 0.119367 Pr\n0.009034 0.518957 0.880633 Pr\n0.481043 0.990966 0.619367 Pr\n0.990966 0.481043 0.380633 Pr\n0.496401 0.503599 0.250000 Pr\n0.503599 0.496401 0.750000 Pr\n0.987801 0.987801 0.500000 Pr\n0.012199 0.012199 0.000000 Pr\n0.572400 0.396507 0.489997 Ge\n0.396507 0.572400 0.510003 Ge\n0.427600 0.603493 0.989997 Ge\n0.603493 0.427600 0.010003 Ge\n0.581739 0.924515 0.371385 Ge\n0.924515 0.581739 0.628615 Ge\n0.418261 0.075485 0.871385 Ge\n0.075485 0.418261 0.128615 Ge\n0.326672 0.027068 0.339366 Ge\n0.027068 0.326672 0.660634 Ge\n0.673328 0.972932 0.839366 Ge\n0.972932 0.673328 0.160634 Ge\n0.937482 0.062518 0.250000 Ge\n0.062518 0.937482 0.750000 Ge\n",
"nsites": 22,
"nelements": 2,
"elements": [
"Pr",
"Ge"
],
"chemical_system": "Ge-Pr",
"density": 6.805077659080213,
"density_atomic": 0.042047200275663714,
"volume": 523.2215190492307,
"volume_molar": 14.322334710797673,
"formula_full": "Pr8 Ge14",
"formula_reduced": "Pr4Ge7",
"formula_anonymous": "A4B7",
"energy": -118.91395776999998,
"energy_per_atom": -5.405179898636363,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -118.91395776999998,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 7.69e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:32.030000Z",
"spacegroup": 20
}
]
}