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{
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"structure_string": "Mg18 Si10\n1.0\n6.978496 0.000000 0.000000\n-3.488519 6.665905 0.000000\n-3.310591 -1.921307 12.040396\nMg Si\n18 10\ndirect\n0.106161 0.780632 0.646656 Mg\n0.633771 0.043099 0.574705 Mg\n0.002370 0.364592 0.492699 Mg\n0.152932 0.761786 0.410244 Mg\n0.497902 0.656717 0.640344 Mg\n0.528967 0.368512 0.411184 Mg\n0.758379 0.083697 0.108621 Mg\n0.283343 0.938037 0.930402 Mg\n0.964492 0.697966 0.100853 Mg\n0.027689 0.370841 0.965111 Mg\n0.383463 0.280050 0.106943 Mg\n0.467211 0.627919 0.907326 Mg\n0.486066 0.994802 0.281791 Mg\n0.610203 0.044018 0.805056 Mg\n0.194516 0.466681 0.253324 Mg\n0.824915 0.594594 0.826263 Mg\n0.707368 0.717654 0.258688 Mg\n0.326191 0.236700 0.698978 Mg\n0.113685 0.061796 0.280598 Si\n0.973881 0.994307 0.460976 Si\n0.936701 0.988587 0.760665 Si\n0.931756 0.970433 0.957021 Si\n0.791902 0.398610 0.272268 Si\n0.034477 0.361385 0.746809 Si\n0.369238 0.711935 0.098440 Si\n0.604777 0.327248 0.945975 Si\n0.733623 0.412167 0.625152 Si\n0.554035 0.745218 0.432658 Si\n",
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{
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"structure_string": "Mg1 Ga3\n1.0\n0.000000 3.411133 3.411133\n3.411133 0.000000 3.411133\n3.411133 3.411133 0.000000\nMg Ga\n1 3\ndirect\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Ga\n0.250000 0.250000 0.250000 Ga\n0.750000 0.750000 0.750000 Ga\n",
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"spacegroup": 225
},
{
"id": "mp-1259056",
"created_at": "2022-09-04T14:41:23.687950Z",
"structure_string": "Mg8 Si12\n1.0\n17.132610 -5.186450 -1.381229\n0.714743 3.408660 0.574352\n0.028099 0.828831 6.037780\nMg Si\n8 12\ndirect\n0.203269 0.583081 0.137588 Mg\n0.804701 0.082947 0.736110 Mg\n0.055691 0.668863 0.817657 Mg\n0.946786 0.997297 0.063049 Mg\n0.700630 0.719415 0.351661 Mg\n0.295517 0.927153 0.539741 Mg\n0.546061 0.538503 0.564620 Mg\n0.449260 0.847222 0.865711 Mg\n0.051217 0.420577 0.310143 Si\n0.951582 0.242952 0.573845 Si\n0.141591 0.899394 0.447912 Si\n0.859637 0.774244 0.419600 Si\n0.681647 0.402402 0.968651 Si\n0.313279 0.242515 0.920743 Si\n0.549683 0.267455 0.114612 Si\n0.442235 0.087768 0.364466 Si\n0.656740 0.026741 0.700114 Si\n0.354629 0.612694 0.218511 Si\n0.180544 0.264782 0.751870 Si\n0.815191 0.393784 0.133416 Si\n",
"nsites": 20,
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"elements": [
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"density": 2.410873417832163,
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"formula_full": "Mg8 Si12",
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},
{
"id": "mp-1184496",
"created_at": "2022-09-04T14:41:46.567384Z",
"structure_string": "Gd6 Lu2\n1.0\n3.575225 -6.192471 0.000000\n3.575225 6.192471 0.000000\n0.000000 0.000000 5.712338\nGd Lu\n6 2\ndirect\n0.832186 0.167814 0.750000 Gd\n0.335628 0.167814 0.750000 Gd\n0.832186 0.664372 0.750000 Gd\n0.167814 0.832186 0.250000 Gd\n0.664372 0.832186 0.250000 Gd\n0.167814 0.335628 0.250000 Gd\n0.666667 0.333333 0.250000 Lu\n0.333333 0.666667 0.750000 Lu\n",
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"formula_full": "Gd6 Lu2",
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},
{
"id": "mp-1188077",
"created_at": "2022-09-04T14:41:31.377703Z",
"structure_string": "Zr14 Cu20\n1.0\n4.645576 -6.289433 0.000000\n4.645576 6.289433 0.000000\n0.000000 0.000000 9.329583\nZr Cu\n14 20\ndirect\n0.690980 0.309020 0.500000 Zr\n0.190980 0.809020 0.000000 Zr\n0.519910 0.019910 0.750000 Zr\n0.980090 0.480090 0.250000 Zr\n0.019910 0.519910 0.750000 Zr\n0.480089 0.980089 0.250000 Zr\n0.810909 0.810909 0.804488 Zr\n0.189091 0.189091 0.195512 Zr\n0.310909 0.310909 0.695512 Zr\n0.689091 0.689091 0.304488 Zr\n0.000000 0.000000 0.500000 Zr\n0.500000 0.500000 0.000000 Zr\n0.309020 0.690980 0.500000 Zr\n0.809020 0.190980 0.000000 Zr\n0.380354 0.668954 0.794218 Cu\n0.331046 0.619646 0.205782 Cu\n0.880354 0.168954 0.705782 Cu\n0.831046 0.119646 0.294218 Cu\n0.168954 0.880354 0.705782 Cu\n0.119646 0.831046 0.294218 Cu\n0.668954 0.380354 0.794218 Cu\n0.619646 0.331046 0.205782 Cu\n0.649250 0.939967 0.508581 Cu\n0.060033 0.350750 0.491419 Cu\n0.149250 0.439967 0.991419 Cu\n0.560033 0.850750 0.008581 Cu\n0.939967 0.649250 0.508581 Cu\n0.350750 0.060033 0.491419 Cu\n0.439967 0.149250 0.991419 Cu\n0.850750 0.560033 0.008581 Cu\n0.606349 0.606349 0.600411 Cu\n0.393651 0.393651 0.399589 Cu\n0.106349 0.106349 0.899589 Cu\n0.893651 0.893651 0.100411 Cu\n",
"nsites": 34,
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},
{
"id": "mp-1396980",
"created_at": "2022-09-04T14:41:32.777469Z",
"structure_string": "Bi2 F8\n1.0\n-2.704550 2.704550 5.433746\n2.704550 -2.704550 5.433746\n2.704550 2.704550 -5.433746\nBi F\n2 8\ndirect\n0.000000 0.000000 0.000000 Bi\n0.500000 0.500000 0.000000 Bi\n0.873851 0.873851 0.525667 F\n0.651816 0.651816 0.525667 F\n0.126149 0.126149 0.474333 F\n0.651816 0.126149 0.000000 F\n0.348184 0.348184 0.474333 F\n0.873851 0.348184 0.000000 F\n0.348184 0.873851 0.000000 F\n0.126149 0.651816 0.000000 F\n",
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{
"id": "mp-1188702",
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"structure_string": "Na12 Os4\n1.0\n0.000000 0.000000 4.949689\n9.341815 0.000000 0.000000\n0.000000 9.341815 0.000000\nNa Os\n12 4\ndirect\n0.500000 0.966569 0.702515 Na\n0.500000 0.033431 0.297485 Na\n0.000000 0.533431 0.202515 Na\n0.000000 0.466569 0.797485 Na\n0.500000 0.702515 0.966569 Na\n0.500000 0.297485 0.033431 Na\n0.000000 0.202515 0.533431 Na\n0.000000 0.797485 0.466569 Na\n0.500000 0.376630 0.376630 Na\n0.500000 0.623370 0.623370 Na\n0.000000 0.123370 0.876630 Na\n0.000000 0.876630 0.123370 Na\n0.500000 0.294058 0.705942 Os\n0.500000 0.705942 0.294058 Os\n0.000000 0.205942 0.205942 Os\n0.000000 0.794058 0.794058 Os\n",
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{
"id": "mp-583070",
"created_at": "2022-09-04T14:41:31.309513Z",
"structure_string": "Re24 Te60\n1.0\n13.403496 0.000000 0.000000\n0.000000 13.464907 0.000000\n0.000000 0.000000 14.506957\nRe Te\n24 60\ndirect\n0.054336 0.546399 0.114211 Re\n0.054336 0.046399 0.385789 Re\n0.945664 0.453601 0.885789 Re\n0.131852 0.977789 0.546352 Re\n0.554336 0.953601 0.114211 Re\n0.497010 0.632347 0.452047 Re\n0.868148 0.022211 0.453648 Re\n0.445664 0.046399 0.885789 Re\n0.368148 0.977789 0.046352 Re\n0.497010 0.132347 0.047953 Re\n0.554336 0.453601 0.385789 Re\n0.631852 0.022211 0.953648 Re\n0.997010 0.867653 0.452047 Re\n0.368148 0.477789 0.453648 Re\n0.502990 0.367653 0.547953 Re\n0.002990 0.132347 0.547953 Re\n0.631852 0.522211 0.546352 Re\n0.997010 0.367653 0.047953 Re\n0.502990 0.867653 0.952047 Re\n0.868148 0.522211 0.046352 Re\n0.945664 0.953601 0.614211 Re\n0.445664 0.546399 0.614211 Re\n0.002990 0.632347 0.952047 Re\n0.131852 0.477789 0.953648 Re\n0.573123 0.203306 0.888011 Te\n0.691971 0.842847 0.020280 Te\n0.680409 0.063141 0.383149 Te\n0.819591 0.063141 0.883149 Te\n0.035668 0.819120 0.879201 Te\n0.319591 0.436859 0.883149 Te\n0.191971 0.157153 0.479720 Te\n0.191971 0.657153 0.020280 Te\n0.535668 0.180880 0.620799 Te\n0.819591 0.563141 0.616851 Te\n0.684094 0.609310 0.383932 Te\n0.080626 0.562534 0.789961 Te\n0.136500 0.614391 0.276054 Te\n0.308029 0.657153 0.520280 Te\n0.926877 0.703306 0.111989 Te\n0.680409 0.563141 0.116851 Te\n0.964332 0.180880 0.120799 Te\n0.180409 0.936859 0.116851 Te\n0.808029 0.842847 0.520280 Te\n0.464332 0.319120 0.120799 Te\n0.636500 0.385609 0.223946 Te\n0.136500 0.114391 0.223946 Te\n0.919374 0.937466 0.289961 Te\n0.964332 0.680880 0.379201 Te\n0.419374 0.062534 0.210039 Te\n0.000000 0.500000 0.500000 Te\n0.573123 0.703306 0.611989 Te\n0.863500 0.885609 0.776054 Te\n0.308029 0.157153 0.979720 Te\n0.184094 0.890690 0.383932 Te\n0.319591 0.936859 0.616851 Te\n0.184094 0.390690 0.116068 Te\n0.363500 0.114391 0.723946 Te\n0.426877 0.796694 0.111989 Te\n0.035668 0.319120 0.620799 Te\n0.000000 0.000000 0.000000 Te\n0.808029 0.342847 0.979720 Te\n0.535668 0.680880 0.879201 Te\n0.464332 0.819120 0.379201 Te\n0.080626 0.062534 0.710039 Te\n0.419374 0.562534 0.289961 Te\n0.500000 0.500000 0.000000 Te\n0.073123 0.296694 0.888011 Te\n0.315906 0.390690 0.616068 Te\n0.580626 0.937466 0.789961 Te\n0.691971 0.342847 0.479720 Te\n0.919374 0.437466 0.210039 Te\n0.073123 0.796694 0.611989 Te\n0.863500 0.385609 0.723946 Te\n0.636500 0.885609 0.276054 Te\n0.580626 0.437466 0.710039 Te\n0.426877 0.296694 0.388011 Te\n0.315906 0.890690 0.883932 Te\n0.815906 0.109310 0.616068 Te\n0.363500 0.614391 0.776054 Te\n0.684094 0.109310 0.116068 Te\n0.815906 0.609310 0.883932 Te\n0.180409 0.436859 0.383149 Te\n0.926877 0.203306 0.388011 Te\n0.500000 0.000000 0.500000 Te\n",
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{
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{
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"structure_string": "Tb3 Eu1\n1.0\n-2.549002 2.549002 5.114397\n2.549002 -2.549002 5.114397\n2.549002 2.549002 -5.114397\nTb Eu\n3 1\ndirect\n0.750000 0.250000 0.500000 Tb\n0.250000 0.750000 0.500000 Tb\n0.500000 0.500000 0.000000 Tb\n0.000000 0.000000 0.000000 Eu\n",
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{
"id": "mp-1102055",
"created_at": "2022-09-04T14:41:33.006515Z",
"structure_string": "La4 As8\n1.0\n6.988269 0.000000 0.000000\n0.000000 4.238621 0.000000\n0.000000 3.136166 10.315206\nLa As\n4 8\ndirect\n0.314672 0.088554 0.138932 La\n0.814672 0.911446 0.361068 La\n0.685328 0.911446 0.861068 La\n0.185328 0.088554 0.638932 La\n0.647421 0.536863 0.171021 As\n0.147421 0.463137 0.328979 As\n0.352579 0.463137 0.828979 As\n0.852579 0.536863 0.671021 As\n0.376985 0.722581 0.449659 As\n0.876985 0.277419 0.050341 As\n0.623015 0.277419 0.550341 As\n0.123015 0.722581 0.949659 As\n",
"nsites": 12,
"nelements": 2,
"elements": [
"La",
"As"
],
"chemical_system": "As-La",
"density": 6.277070066085436,
"density_atomic": 0.03927436221065089,
"volume": 305.5428356961503,
"volume_molar": 15.33351637309808,
"formula_full": "La4 As8",
"formula_reduced": "LaAs2",
"formula_anonymous": "AB2",
"energy": -69.71893286,
"energy_per_atom": -5.809911071666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -69.71893286,
"band_gap": 0.1840000000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0041632,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:26.345000Z",
"spacegroup": 14
},
{
"id": "mp-867841",
"created_at": "2022-09-04T14:41:46.257344Z",
"structure_string": "Ga1 Tc1\n1.0\n1.448388 -2.508682 0.000000\n1.448388 2.508682 0.000000\n0.000000 0.000000 4.090915\nGa Tc\n1 1\ndirect\n0.666667 0.333333 0.500000 Ga\n0.333333 0.666667 0.000000 Tc\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Ga",
"Tc"
],
"chemical_system": "Ga-Tc",
"density": 9.368298842975983,
"density_atomic": 0.06727427285899142,
"volume": 29.729046706934326,
"volume_molar": 8.95162519648865,
"formula_full": "Ga1 Tc1",
"formula_reduced": "GaTc",
"formula_anonymous": "AB",
"energy": -13.57497241,
"energy_per_atom": -6.787486205,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -13.57497241,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005343,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:23.431000Z",
"spacegroup": 187
}
]
}