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{
"id": "mp-1228308",
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{
"id": "mp-581920",
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"structure_string": "La26 Cd116\n1.0\n16.143752 0.000000 0.000000\n-8.071876 13.980900 0.000000\n0.000000 0.000000 15.765297\nLa Cd\n26 116\ndirect\n0.411287 0.205644 0.551826 La\n0.872255 0.744510 0.250000 La\n0.205644 0.411287 0.051826 La\n0.084575 0.542287 0.750000 La\n0.794356 0.588713 0.948174 La\n0.794356 0.205644 0.551826 La\n0.915425 0.457713 0.250000 La\n0.794356 0.205644 0.948174 La\n0.794356 0.588713 0.551826 La\n0.457713 0.915425 0.750000 La\n0.127745 0.872255 0.750000 La\n0.872255 0.127745 0.250000 La\n0.588713 0.794356 0.051826 La\n0.588713 0.794356 0.448174 La\n0.205644 0.794356 0.448174 La\n0.000000 0.000000 0.000000 La\n0.457713 0.542287 0.750000 La\n0.542287 0.084575 0.250000 La\n0.127745 0.255490 0.750000 La\n0.744510 0.872255 0.750000 La\n0.205644 0.411287 0.448174 La\n0.411287 0.205644 0.948174 La\n0.000000 0.000000 0.500000 La\n0.255490 0.127745 0.250000 La\n0.205644 0.794356 0.051826 La\n0.542287 0.457713 0.250000 La\n0.905806 0.094194 0.656155 Cd\n0.000000 0.199850 0.000000 Cd\n0.634795 0.964185 0.602777 Cd\n0.365205 0.329390 0.397223 Cd\n0.670610 0.634795 0.102777 Cd\n0.600527 0.399473 0.053063 Cd\n0.634795 0.670610 0.897223 Cd\n0.964185 0.634795 0.102777 Cd\n0.201055 0.600527 0.946937 Cd\n0.094194 0.905806 0.343845 Cd\n0.562493 0.124986 0.643495 Cd\n0.811611 0.905806 0.343845 Cd\n0.731601 0.268399 0.750000 Cd\n0.437507 0.875014 0.356505 Cd\n0.329390 0.365205 0.897223 Cd\n0.035815 0.670610 0.897223 Cd\n0.529851 0.764925 0.841446 Cd\n0.800150 0.800150 0.000000 Cd\n0.365205 0.035815 0.397223 Cd\n0.000000 0.199850 0.500000 Cd\n0.917378 0.637519 0.750000 Cd\n0.199850 0.199850 0.500000 Cd\n0.670610 0.035815 0.102777 Cd\n0.600527 0.399473 0.446937 Cd\n0.764925 0.529851 0.341446 Cd\n0.764925 0.529851 0.158554 Cd\n0.964185 0.329390 0.102777 Cd\n0.666667 0.333333 0.594205 Cd\n0.279859 0.917378 0.250000 Cd\n0.470149 0.235075 0.341446 Cd\n0.035815 0.365205 0.602777 Cd\n0.333333 0.666667 0.750000 Cd\n0.720141 0.082622 0.750000 Cd\n0.035815 0.365205 0.897223 Cd\n0.800150 0.000000 0.500000 Cd\n0.600527 0.201055 0.446937 Cd\n0.670610 0.035815 0.397223 Cd\n0.362481 0.082622 0.750000 Cd\n0.917378 0.279859 0.750000 Cd\n1.000000 0.800150 0.000000 Cd\n0.437507 0.562493 0.143495 Cd\n0.124986 0.562493 0.356505 Cd\n0.500000 0.000000 0.500000 Cd\n0.905806 0.811611 0.843845 Cd\n0.094194 0.188389 0.156155 Cd\n0.035815 0.670610 0.602777 Cd\n0.329390 0.365205 0.602777 Cd\n0.562493 0.124986 0.856505 Cd\n0.201055 0.600527 0.553063 Cd\n0.634795 0.670610 0.602777 Cd\n0.437507 0.562493 0.356505 Cd\n0.000000 0.000000 0.250000 Cd\n0.600527 0.201055 0.053063 Cd\n0.798945 0.399473 0.446937 Cd\n0.731601 0.463202 0.750000 Cd\n0.399473 0.798945 0.946937 Cd\n0.666667 0.333333 0.905795 Cd\n0.235075 0.470149 0.841446 Cd\n0.764925 0.235075 0.158554 Cd\n0.279859 0.362481 0.250000 Cd\n0.399473 0.600527 0.553063 Cd\n0.365205 0.035815 0.102777 Cd\n0.764925 0.235075 0.341446 Cd\n0.811611 0.905806 0.156155 Cd\n0.329390 0.964185 0.897223 Cd\n0.875014 0.437507 0.856505 Cd\n0.905806 0.811611 0.656155 Cd\n0.124986 0.562493 0.143495 Cd\n0.964185 0.329390 0.397223 Cd\n0.637519 0.720141 0.250000 Cd\n0.562493 0.437507 0.856505 Cd\n0.470149 0.235075 0.158554 Cd\n0.800150 0.800150 0.500000 Cd\n0.000000 0.000000 0.750000 Cd\n0.188389 0.094194 0.656155 Cd\n0.199850 0.199850 0.000000 Cd\n0.199850 0.000000 0.500000 Cd\n0.082622 0.362481 0.250000 Cd\n0.670610 0.634795 0.397223 Cd\n0.529851 0.764925 0.658554 Cd\n0.798945 0.399473 0.053063 Cd\n0.365205 0.329390 0.102777 Cd\n0.235075 0.764925 0.841446 Cd\n0.666667 0.333333 0.250000 Cd\n0.437507 0.875014 0.143495 Cd\n0.500000 0.500000 0.000000 Cd\n0.000000 0.500000 0.500000 Cd\n0.235075 0.764925 0.658554 Cd\n0.333333 0.666667 0.405795 Cd\n0.199850 0.000000 0.000000 Cd\n0.082622 0.720141 0.250000 Cd\n1.000000 0.800150 0.500000 Cd\n0.634795 0.964185 0.897223 Cd\n0.500000 0.500000 0.500000 Cd\n0.188389 0.094194 0.843845 Cd\n0.536798 0.268399 0.750000 Cd\n0.094194 0.905806 0.156155 Cd\n0.905806 0.094194 0.843845 Cd\n0.562493 0.437507 0.643495 Cd\n0.362481 0.279859 0.750000 Cd\n0.268399 0.731601 0.250000 Cd\n0.964185 0.634795 0.397223 Cd\n0.333333 0.666667 0.094205 Cd\n0.268399 0.536798 0.250000 Cd\n0.800150 0.000000 0.000000 Cd\n0.637519 0.917378 0.250000 Cd\n0.500000 0.000000 0.000000 Cd\n0.875014 0.437507 0.643495 Cd\n0.329390 0.964185 0.602777 Cd\n0.000000 0.500000 0.000000 Cd\n0.094194 0.188389 0.343845 Cd\n0.399473 0.600527 0.946937 Cd\n0.235075 0.470149 0.658554 Cd\n0.720141 0.637519 0.750000 Cd\n0.399473 0.798945 0.553063 Cd\n0.463202 0.731601 0.250000 Cd\n",
"nsites": 142,
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"elements": [
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"chemical_system": "Cd-La",
"density": 7.770578397805632,
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"volume": 3558.2934686818057,
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"formula_full": "La26 Cd116",
"formula_reduced": "La13Cd58",
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"updated_at": "2021-11-28T01:36:20.433000Z",
"spacegroup": 194
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{
"id": "mp-12669",
"created_at": "2022-09-04T14:43:04.391984Z",
"structure_string": "Dy2 S1 O2\n1.0\n1.904836 -3.299272 0.000000\n1.904836 3.299272 0.000000\n0.000000 0.000000 6.614678\nDy S O\n2 1 2\ndirect\n0.666667 0.333333 0.717586 Dy\n0.333333 0.666667 0.282414 Dy\n0.000000 0.000000 0.000000 S\n0.666667 0.333333 0.370518 O\n0.333333 0.666667 0.629482 O\n",
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"formula_full": "Dy2 S1 O2",
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{
"id": "mp-1222022",
"created_at": "2022-09-04T14:47:03.552985Z",
"structure_string": "Mg1 Ag3\n1.0\n9.334859 -1.519646 0.000000\n9.334859 1.519646 0.000000\n9.087472 0.000000 2.620452\nMg Ag\n1 3\ndirect\n0.000000 0.000000 0.000000 Mg\n0.250698 0.250698 0.250698 Ag\n0.500000 0.500000 0.500000 Ag\n0.749302 0.749302 0.749302 Ag\n",
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{
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{
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{
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{
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{
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"structure_string": "Sm4 Al18 Ir6\n1.0\n3.831455 -6.547749 0.000000\n3.831455 6.547749 0.000000\n0.000000 0.000000 9.541551\nSm Al Ir\n4 18 6\ndirect\n0.994876 0.669746 0.750000 Sm\n0.005124 0.330254 0.250000 Sm\n0.669746 0.994876 0.750000 Sm\n0.330254 0.005124 0.250000 Sm\n0.129493 0.129493 0.750000 Al\n0.870507 0.870507 0.250000 Al\n0.002926 0.335059 0.572794 Al\n0.997074 0.664941 0.427206 Al\n0.997074 0.664941 0.072794 Al\n0.335059 0.002926 0.927206 Al\n0.002926 0.335059 0.927206 Al\n0.664941 0.997074 0.072794 Al\n0.664941 0.997074 0.427206 Al\n0.335059 0.002926 0.572794 Al\n0.334286 0.334286 0.050430 Al\n0.665714 0.665714 0.949570 Al\n0.665714 0.665714 0.550430 Al\n0.334286 0.334286 0.449570 Al\n0.338231 0.545015 0.750000 Al\n0.661769 0.454985 0.250000 Al\n0.545015 0.338231 0.750000 Al\n0.454985 0.661769 0.250000 Al\n0.671179 0.328821 0.500000 Ir\n0.328821 0.671179 0.500000 Ir\n0.328821 0.671179 0.000000 Ir\n0.671179 0.328821 0.000000 Ir\n0.000000 0.000000 0.500000 Ir\n0.000000 0.000000 0.000000 Ir\n",
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{
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"created_at": "2022-09-04T14:40:19.244372Z",
"structure_string": "Ta8 Mn4 O24\n1.0\n4.833438 0.000003 0.000003\n0.000003 -4.833453 9.380152\n-0.000006 -9.667393 -0.000251\nTa Mn O\n8 4 24\ndirect\n0.999995 0.001244 0.499376 Ta\n0.999994 0.001249 0.999375 Ta\n0.000007 0.665393 0.167300 Ta\n0.000009 0.665389 0.667300 Ta\n0.499992 0.165390 0.167299 Ta\n0.499993 0.165395 0.667299 Ta\n0.500004 0.501242 0.999378 Ta\n0.500005 0.501247 0.499377 Ta\n0.999981 0.333312 0.333350 Mn\n0.500021 0.833296 0.833329 Mn\n0.999998 0.333292 0.833343 Mn\n0.500013 0.833302 0.333346 Mn\n0.184426 0.833341 0.675535 O\n0.184438 0.833342 0.175547 O\n0.315571 0.333342 0.175535 O\n0.315560 0.333342 0.675547 O\n0.684438 0.333341 0.991115 O\n0.684426 0.333342 0.491125 O\n0.815572 0.833341 0.991126 O\n0.815564 0.833342 0.491115 O\n0.207334 0.150990 0.028182 O\n0.207342 0.150984 0.528189 O\n0.207358 0.515693 0.845834 O\n0.207362 0.515702 0.345835 O\n0.292641 0.015693 0.345834 O\n0.292637 0.015702 0.845835 O\n0.292656 0.650983 0.028190 O\n0.292663 0.650989 0.528183 O\n0.707341 0.650986 0.820839 O\n0.707336 0.650994 0.320839 O\n0.707364 0.015701 0.138466 O\n0.707376 0.015705 0.638458 O\n0.792626 0.515707 0.138459 O\n0.792634 0.515702 0.638464 O\n0.792659 0.150987 0.320838 O\n0.792664 0.150995 0.820840 O\n",
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"elements": [
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"O"
],
"chemical_system": "Mn-O-Ta",
"density": 7.77143954942217,
"density_atomic": 0.08213368126700367,
"volume": 438.3098315412123,
"volume_molar": 7.332120838980744,
"formula_full": "Ta8 Mn4 O24",
"formula_reduced": "Ta2MnO6",
"formula_anonymous": "AB2C6",
"energy": -361.5617990500001,
"energy_per_atom": -10.043383306944447,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -338.40179905,
"band_gap": 1.8594,
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"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:51.301000Z",
"spacegroup": 136
},
{
"id": "mp-1215293",
"created_at": "2022-09-04T14:42:20.599194Z",
"structure_string": "Zr3 Mn9\n1.0\n2.435204 -4.217898 0.000000\n2.435204 4.217898 0.000000\n0.000000 0.000000 7.989350\nZr Mn\n3 9\ndirect\n0.666667 0.333333 0.553453 Zr\n0.666667 0.333333 0.935281 Zr\n0.000000 0.000000 0.073783 Zr\n0.333333 0.666667 0.501042 Mn\n0.333333 0.666667 0.003295 Mn\n0.992268 0.496134 0.258004 Mn\n0.503866 0.496134 0.258004 Mn\n0.503866 0.007732 0.258004 Mn\n0.677058 0.838529 0.742967 Mn\n0.161471 0.838529 0.742967 Mn\n0.161471 0.322942 0.742967 Mn\n0.000000 0.000000 0.430284 Mn\n",
"nsites": 12,
"nelements": 2,
"elements": [
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"Mn"
],
"chemical_system": "Mn-Zr",
"density": 7.771451531156703,
"density_atomic": 0.07311531939773977,
"volume": 164.12429158274261,
"volume_molar": 8.236496550387994,
"formula_full": "Zr3 Mn9",
"formula_reduced": "ZrMn3",
"formula_anonymous": "AB3",
"energy": -108.73935337999998,
"energy_per_atom": -9.061612781666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -108.73935337999998,
"band_gap": 0.0,
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"total_magnetization": 3.7513328,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:43.930000Z",
"spacegroup": 156
},
{
"id": "mp-555759",
"created_at": "2022-09-04T14:42:56.702658Z",
"structure_string": "Re4 Hg10 O20\n1.0\n11.849757 0.000000 0.000000\n0.000000 6.613564 0.000000\n0.000000 1.452017 8.372200\nRe Hg O\n4 10 20\ndirect\n0.342510 0.616027 0.483490 Re\n0.842510 0.383973 0.016510 Re\n0.657490 0.383973 0.516510 Re\n0.157490 0.616027 0.983490 Re\n0.089068 0.998121 0.312851 Hg\n0.717100 0.874437 0.820611 Hg\n0.589068 0.001879 0.187149 Hg\n0.782900 0.874437 0.320611 Hg\n0.282900 0.125563 0.179389 Hg\n0.500000 0.500000 0.000000 Hg\n0.910932 0.001879 0.687149 Hg\n0.217100 0.125563 0.679389 Hg\n0.410932 0.998121 0.812851 Hg\n0.000000 0.500000 0.500000 Hg\n0.176084 0.400101 0.892003 O\n0.551534 0.805251 0.937478 O\n0.791776 0.298925 0.467421 O\n0.323916 0.400101 0.392003 O\n0.579497 0.451146 0.340269 O\n0.948466 0.805251 0.437478 O\n0.676084 0.599899 0.607997 O\n0.590705 0.182088 0.645197 O\n0.051534 0.194749 0.562522 O\n0.920503 0.451146 0.840269 O\n0.708224 0.298925 0.967421 O\n0.448466 0.194749 0.062522 O\n0.409295 0.817912 0.354803 O\n0.079497 0.548854 0.159731 O\n0.291776 0.701075 0.032579 O\n0.420503 0.548854 0.659731 O\n0.823916 0.599899 0.107997 O\n0.090705 0.817912 0.854803 O\n0.208224 0.701075 0.532579 O\n0.909295 0.182088 0.145197 O\n",
"nsites": 34,
"nelements": 3,
"elements": [
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"Hg",
"O"
],
"chemical_system": "Hg-O-Re",
"density": 7.771487446427867,
"density_atomic": 0.051819631165063454,
"volume": 656.1219992419135,
"volume_molar": 11.621350103433576,
"formula_full": "Re4 Hg10 O20",
"formula_reduced": "Re2(HgO2)5",
"formula_anonymous": "A2B5C10",
"energy": -200.53984382000004,
"energy_per_atom": -5.898230700588236,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -186.79984382,
"band_gap": 1.0653,
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"total_magnetization": 0.00423,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:59.251000Z",
"spacegroup": 14
}
]
}