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{
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{
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{
"id": "mp-1074192",
"created_at": "2022-09-04T14:47:43.656660Z",
"structure_string": "Mg8 Si14\n1.0\n1.981764 14.399263 0.000000\n-1.981764 14.399263 0.000000\n0.000000 0.501919 6.843265\nMg Si\n8 14\ndirect\n0.207757 0.207757 0.562578 Mg\n0.421360 0.421360 0.198188 Mg\n0.998446 0.998446 0.335132 Mg\n0.842619 0.842619 0.041490 Mg\n0.251628 0.251628 0.081196 Mg\n0.626717 0.626717 0.613795 Mg\n0.959671 0.959671 0.873609 Mg\n0.881954 0.881954 0.527659 Mg\n0.690949 0.690949 0.280708 Si\n0.688532 0.688532 0.918261 Si\n0.125168 0.125168 0.291241 Si\n0.137017 0.137017 0.930361 Si\n0.393097 0.393097 0.832416 Si\n0.451655 0.451655 0.565201 Si\n0.570253 0.570253 0.286955 Si\n0.766454 0.766454 0.742851 Si\n0.327178 0.327178 0.348240 Si\n0.056610 0.056610 0.822580 Si\n0.516612 0.516612 0.036103 Si\n0.772035 0.772035 0.375233 Si\n0.317114 0.317114 0.713550 Si\n0.533044 0.533044 0.622625 Si\n",
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{
"id": "mp-1074851",
"created_at": "2022-09-04T14:47:46.283491Z",
"structure_string": "Mg14 Si8\n1.0\n6.274163 0.066215 0.203627\n0.023266 4.216699 -0.343775\n-2.916515 -0.531171 16.412668\nMg Si\n14 8\ndirect\n0.127409 0.532734 0.133243 Mg\n0.871067 0.078278 0.228337 Mg\n0.896202 0.702877 0.469770 Mg\n0.587045 0.613848 0.296073 Mg\n0.609429 0.521000 0.110523 Mg\n0.463854 0.796324 0.666168 Mg\n0.969174 0.794107 0.682130 Mg\n0.397170 0.699957 0.465222 Mg\n0.330090 0.971729 0.016520 Mg\n0.832718 0.978092 0.021365 Mg\n0.051976 0.431781 0.926251 Mg\n0.545130 0.434112 0.908646 Mg\n0.184360 0.257445 0.574212 Mg\n0.684623 0.254519 0.573205 Mg\n0.825748 0.893790 0.841958 Si\n0.422561 0.058773 0.189058 Si\n0.075240 0.629739 0.327897 Si\n0.289957 0.338158 0.748715 Si\n0.222534 0.886072 0.840435 Si\n0.282841 0.123686 0.321114 Si\n0.634037 0.171217 0.406252 Si\n0.689406 0.331718 0.749204 Si\n",
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"formula_full": "Mg14 Si8",
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},
{
"id": "mp-1074201",
"created_at": "2022-09-04T14:39:07.711545Z",
"structure_string": "Mg8 Si14\n1.0\n3.754041 0.000000 0.000000\n0.000000 6.733362 0.000000\n0.000000 3.295988 15.381404\nMg Si\n8 14\ndirect\n0.000000 0.133292 0.070259 Mg\n0.000000 0.233243 0.487634 Mg\n0.500000 0.019660 0.634574 Mg\n0.500000 0.496617 0.333804 Mg\n0.000000 0.577770 0.152943 Mg\n0.500000 0.798787 0.820162 Mg\n0.500000 0.499938 0.581423 Mg\n0.500000 0.949115 0.417104 Mg\n0.500000 0.471980 0.020835 Si\n0.500000 0.835531 0.033180 Si\n0.000000 0.960963 0.916171 Si\n0.000000 0.510072 0.912748 Si\n0.000000 0.633701 0.440210 Si\n0.000000 0.816447 0.556306 Si\n0.500000 0.384451 0.765783 Si\n0.500000 0.879468 0.188194 Si\n0.000000 0.207745 0.302006 Si\n0.500000 0.212475 0.918484 Si\n0.000000 0.145963 0.747476 Si\n0.500000 0.257258 0.193412 Si\n0.000000 0.839342 0.290221 Si\n0.000000 0.639849 0.713482 Si\n",
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},
{
"id": "mp-1215747",
"created_at": "2022-09-04T14:39:12.107172Z",
"structure_string": "Yb4 S7\n1.0\n-2.694470 2.694470 8.019635\n2.694470 -2.694470 8.019635\n2.694470 2.694470 -8.019635\nYb S\n4 7\ndirect\n0.611376 0.611376 0.503983 Yb\n0.107392 0.107392 0.496017 Yb\n0.388624 0.892608 0.000000 Yb\n0.892608 0.388624 0.000000 Yb\n0.430739 0.430739 0.504217 S\n0.926522 0.926522 0.495783 S\n0.569261 0.073478 0.000000 S\n0.073478 0.569261 0.000000 S\n0.000000 0.000000 0.000000 S\n0.000000 0.500000 0.500000 S\n0.500000 0.000000 0.500000 S\n",
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{
"id": "mp-1074131",
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"structure_string": "Mg8 Si14\n1.0\n4.401220 0.000000 0.000000\n-0.376592 6.794361 0.000000\n-0.381226 -1.006020 13.556076\nMg Si\n8 14\ndirect\n0.721636 0.905855 0.101115 Mg\n0.793891 0.676917 0.516115 Mg\n0.268201 0.970020 0.669970 Mg\n0.243408 0.475270 0.338991 Mg\n0.680571 0.440973 0.154570 Mg\n0.252947 0.333895 0.836019 Mg\n0.256461 0.360188 0.560139 Mg\n0.278148 0.961569 0.412112 Mg\n0.676431 0.589787 0.944320 Si\n0.727683 0.237812 0.970016 Si\n0.231413 0.090572 0.022123 Si\n0.192282 0.721043 0.005987 Si\n0.735314 0.306547 0.432849 Si\n0.789671 0.063272 0.551653 Si\n0.791826 0.050361 0.815210 Si\n0.258578 0.115779 0.200559 Si\n0.762744 0.751260 0.305490 Si\n0.595098 0.709254 0.782173 Si\n0.041885 0.601160 0.707120 Si\n0.211730 0.738065 0.192372 Si\n0.769561 0.111411 0.283866 Si\n0.716810 0.285342 0.693632 Si\n",
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{
"id": "mp-568595",
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"structure_string": "Re8 Si14\n1.0\n1.570958 11.703998 0.000000\n-1.570958 11.703998 0.000000\n0.000000 0.380573 8.363616\nRe Si\n8 14\ndirect\n0.748517 0.748517 0.743908 Re\n0.128019 0.128019 0.106883 Re\n0.874555 0.874555 0.874832 Re\n0.497130 0.497130 0.495976 Re\n0.624816 0.624816 0.621390 Re\n0.379144 0.379144 0.355358 Re\n0.248086 0.248086 0.237546 Re\n0.998604 0.998604 0.979984 Re\n0.958866 0.958866 0.274975 Si\n0.579477 0.579477 0.920713 Si\n0.829565 0.829565 0.170807 Si\n0.042173 0.042173 0.689946 Si\n0.304505 0.304505 0.563284 Si\n0.456585 0.456585 0.781083 Si\n0.204279 0.204279 0.522954 Si\n0.709215 0.709215 0.036680 Si\n0.164718 0.164718 0.819634 Si\n0.906567 0.906567 0.576412 Si\n0.294016 0.294016 0.939855 Si\n0.058464 0.058464 0.330177 Si\n0.416510 0.416510 0.069132 Si\n0.659788 0.659788 0.323371 Si\n",
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{
"id": "mp-1074080",
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"structure_string": "Mg8 Si14\n1.0\n4.089228 0.000000 0.000000\n0.000000 6.704654 0.000000\n0.000000 2.765843 14.108271\nMg Si\n8 14\ndirect\n0.000000 0.873366 0.009682 Mg\n0.500000 0.521584 0.502282 Mg\n0.000000 0.271960 0.662514 Mg\n0.000000 0.758243 0.343307 Mg\n0.500000 0.829498 0.175443 Mg\n0.500000 0.205621 0.846455 Mg\n0.000000 0.802684 0.582676 Mg\n0.000000 0.243958 0.417762 Mg\n0.500000 0.177941 0.040672 Si\n0.500000 0.687088 0.899131 Si\n0.000000 0.382676 0.971778 Si\n0.500000 0.524434 0.066328 Si\n0.500000 0.922049 0.439643 Si\n0.500000 0.124452 0.558525 Si\n0.000000 0.891623 0.815941 Si\n0.000000 0.134368 0.183445 Si\n0.500000 0.484231 0.311740 Si\n0.500000 0.560698 0.693586 Si\n0.000000 0.537321 0.803010 Si\n0.000000 0.514090 0.174387 Si\n0.500000 0.137243 0.286224 Si\n0.500000 0.918513 0.711867 Si\n",
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{
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"structure_string": "Mg8 Si14\n1.0\n1.981321 14.834093 0.000000\n-1.981321 14.834093 0.000000\n0.000000 0.240319 6.737189\nMg Si\n8 14\ndirect\n0.903664 0.903664 0.941323 Mg\n0.695213 0.695213 0.660624 Mg\n0.118284 0.118284 0.826002 Mg\n0.269662 0.269662 0.465002 Mg\n0.858015 0.858015 0.459783 Mg\n0.048621 0.048621 0.430720 Mg\n0.153421 0.153421 0.346287 Mg\n0.230459 0.230459 0.968915 Mg\n0.419957 0.419957 0.627815 Si\n0.422354 0.422354 0.261051 Si\n0.968993 0.968993 0.247466 Si\n0.972746 0.972746 0.651312 Si\n0.719186 0.719186 0.272658 Si\n0.659369 0.659369 0.039481 Si\n0.529244 0.529244 0.754402 Si\n0.345287 0.345287 0.140442 Si\n0.788012 0.788012 0.766649 Si\n0.034114 0.034114 0.014665 Si\n0.601788 0.601788 0.546565 Si\n0.341875 0.341875 0.769401 Si\n0.794692 0.794692 0.133529 Si\n0.581688 0.581688 0.172249 Si\n",
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},
{
"id": "mp-1178782",
"created_at": "2022-09-04T14:47:03.232279Z",
"structure_string": "Yb8 Si14\n1.0\n8.441538 0.000000 0.000000\n0.000000 6.717289 0.000000\n0.000000 1.280048 8.289755\nYb Si\n8 14\ndirect\n0.000769 0.130099 0.310987 Yb\n0.001053 0.299539 0.840140 Yb\n0.998947 0.700461 0.159860 Yb\n0.999231 0.869901 0.689013 Yb\n0.499231 0.130099 0.310987 Yb\n0.498947 0.299539 0.840140 Yb\n0.501053 0.700461 0.159860 Yb\n0.500769 0.869901 0.689013 Yb\n0.750000 0.545159 0.650496 Si\n0.250000 0.207151 0.582042 Si\n0.250000 0.454841 0.349504 Si\n0.750000 0.346990 0.088486 Si\n0.250000 0.352427 0.094139 Si\n0.750000 0.647573 0.905861 Si\n0.250000 0.653010 0.911514 Si\n0.750000 0.792849 0.417958 Si\n0.250000 0.549145 0.655852 Si\n0.750000 0.450855 0.344148 Si\n0.750000 0.204816 0.578514 Si\n0.750000 0.993997 0.991436 Si\n0.250000 0.006003 0.008564 Si\n0.250000 0.795184 0.421486 Si\n",
"nsites": 22,
"nelements": 2,
"elements": [
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],
"chemical_system": "Si-Yb",
"density": 6.279217866347718,
"density_atomic": 0.04680210344386322,
"volume": 470.06434286415987,
"volume_molar": 12.867243813567601,
"formula_full": "Yb8 Si14",
"formula_reduced": "Yb4Si7",
"formula_anonymous": "A4B7",
"energy": -92.88146221,
"energy_per_atom": -4.221884645909091,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -93.87546221,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0043893,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:52.490000Z",
"spacegroup": 11
},
{
"id": "mp-1220206",
"created_at": "2022-09-04T14:41:36.498685Z",
"structure_string": "Nd4 Te7\n1.0\n4.578079 0.000000 0.000000\n0.000000 4.578079 0.000000\n0.000000 0.000000 17.619135\nNd Te\n4 7\ndirect\n0.000000 0.000000 0.365112 Nd\n0.000000 0.000000 0.866784 Nd\n0.500000 0.500000 0.129322 Nd\n0.500000 0.500000 0.635373 Nd\n0.500000 0.000000 0.007978 Te\n0.500000 0.000000 0.497036 Te\n0.000000 0.500000 0.007978 Te\n0.000000 0.500000 0.497036 Te\n0.000000 0.000000 0.683094 Te\n0.500000 0.500000 0.305662 Te\n0.500000 0.500000 0.820726 Te\n",
"nsites": 11,
"nelements": 2,
"elements": [
"Nd",
"Te"
],
"chemical_system": "Nd-Te",
"density": 6.61096586194624,
"density_atomic": 0.02978801313411021,
"volume": 369.2760557905057,
"volume_molar": 20.21665806607308,
"formula_full": "Nd4 Te7",
"formula_reduced": "Nd4Te7",
"formula_anonymous": "A4B7",
"energy": -56.1377155,
"energy_per_atom": -5.1034286818181815,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -53.1837155,
"band_gap": 0.0,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:28.880000Z",
"spacegroup": 99
}
]
}