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{
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"structure_string": "Sr2 Mn2 Al1 Tl1 O7\n1.0\n3.701470 0.000000 0.000000\n0.000000 3.701470 0.000000\n0.000000 0.000000 13.410298\nSr Mn Al Tl O\n2 2 1 1 7\ndirect\n0.000000 0.000000 0.812393 Sr\n0.000000 0.000000 0.187607 Sr\n0.500000 0.500000 0.635856 Mn\n0.500000 0.500000 0.364144 Mn\n0.000000 0.000000 0.500000 Al\n0.500000 0.500000 0.000000 Tl\n0.000000 0.500000 0.590281 O\n0.500000 0.000000 0.590281 O\n0.000000 0.500000 0.409719 O\n0.500000 0.000000 0.409719 O\n0.500000 0.500000 0.790349 O\n0.500000 0.500000 0.209651 O\n0.000000 0.000000 0.000000 O\n",
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{
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{
"id": "mp-864667",
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"structure_string": "Nd1 Tl1 Au2\n1.0\n0.000000 3.613846 3.613846\n3.613846 0.000000 3.613846\n3.613846 3.613846 0.000000\nNd Tl Au\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Nd\n0.000000 0.000000 0.000000 Tl\n0.750000 0.750000 0.750000 Au\n0.250000 0.250000 0.250000 Au\n",
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{
"id": "mp-559053",
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"structure_string": "Na4 Y4 Se8 O24\n1.0\n5.475900 0.000000 0.000000\n0.000000 8.707695 0.000000\n0.000000 0.000000 12.965123\nNa Y Se O\n4 4 8 24\ndirect\n0.792398 0.989987 0.617807 Na\n0.792398 0.510013 0.117807 Na\n0.292398 0.010013 0.382193 Na\n0.292398 0.489987 0.882193 Na\n0.242936 0.175072 0.086399 Y\n0.742936 0.824928 0.913601 Y\n0.742936 0.675072 0.413601 Y\n0.242936 0.324928 0.586399 Y\n0.748341 0.969831 0.202636 Se\n0.248341 0.469831 0.297364 Se\n0.795039 0.266502 0.420039 Se\n0.295039 0.733498 0.579961 Se\n0.748341 0.530169 0.702636 Se\n0.295039 0.766502 0.079961 Se\n0.248341 0.030169 0.797364 Se\n0.795039 0.233498 0.920039 Se\n0.996334 0.151588 0.486707 O\n0.057502 0.872265 0.798071 O\n0.197939 0.097302 0.674040 O\n0.380692 0.562759 0.516158 O\n0.018839 0.780222 0.525748 O\n0.496334 0.848412 0.513293 O\n0.538279 0.548988 0.284803 O\n0.057502 0.627735 0.298071 O\n0.018839 0.719778 0.025748 O\n0.697939 0.902698 0.325960 O\n0.038279 0.048988 0.215197 O\n0.518839 0.219778 0.474252 O\n0.697939 0.597302 0.825960 O\n0.197939 0.402698 0.174040 O\n0.996334 0.348412 0.986707 O\n0.380692 0.937241 0.016158 O\n0.557502 0.372265 0.701929 O\n0.880692 0.437241 0.483842 O\n0.496334 0.651588 0.013293 O\n0.038279 0.451012 0.715197 O\n0.557502 0.127735 0.201929 O\n0.538279 0.951012 0.784803 O\n0.518839 0.280222 0.974252 O\n0.880692 0.062759 0.983842 O\n",
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"formula_full": "Na4 Y4 Se8 O24",
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{
"id": "mp-1197932",
"created_at": "2022-09-04T14:48:16.029559Z",
"structure_string": "Pr28 Ru12\n1.0\n6.723596 0.000000 0.000000\n0.000000 7.456414 0.000000\n0.000000 0.000000 23.498161\nPr Ru\n28 12\ndirect\n0.318615 0.820877 0.174467 Pr\n0.181385 0.320877 0.325533 Pr\n0.681385 0.179123 0.674467 Pr\n0.818615 0.679123 0.825533 Pr\n0.681385 0.179123 0.825533 Pr\n0.818615 0.679123 0.674467 Pr\n0.318615 0.820877 0.325533 Pr\n0.181385 0.320877 0.174467 Pr\n0.319953 0.827946 0.022795 Pr\n0.180047 0.327946 0.477205 Pr\n0.680047 0.172054 0.522795 Pr\n0.819953 0.672054 0.977205 Pr\n0.680047 0.172054 0.977205 Pr\n0.819953 0.672054 0.522795 Pr\n0.319953 0.827946 0.477205 Pr\n0.180047 0.327946 0.022795 Pr\n0.862139 0.676441 0.250000 Pr\n0.637861 0.176441 0.250000 Pr\n0.137861 0.323559 0.750000 Pr\n0.362139 0.823559 0.750000 Pr\n0.853554 0.955276 0.115186 Pr\n0.646446 0.455276 0.384814 Pr\n0.146446 0.044724 0.615186 Pr\n0.353554 0.544724 0.884814 Pr\n0.146446 0.044724 0.884814 Pr\n0.353554 0.544724 0.615186 Pr\n0.853554 0.955276 0.384814 Pr\n0.646446 0.455276 0.115186 Pr\n0.467803 0.525745 0.250000 Ru\n0.032197 0.025745 0.250000 Ru\n0.532197 0.474255 0.750000 Ru\n0.967803 0.974255 0.750000 Ru\n0.032482 0.615967 0.095635 Ru\n0.467518 0.115967 0.404365 Ru\n0.967518 0.384033 0.595635 Ru\n0.532482 0.884033 0.904365 Ru\n0.967518 0.384033 0.904365 Ru\n0.532482 0.884033 0.595635 Ru\n0.032482 0.615967 0.404365 Ru\n0.467518 0.115967 0.095635 Ru\n",
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{
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"structure_string": "Lu6 Al2 O12\n1.0\n4.330383 -5.433725 0.000000\n4.330383 5.433725 0.000000\n0.000000 0.000000 5.275331\nLu Al O\n6 2 12\ndirect\n0.087301 0.298863 0.475818 Lu\n0.298863 0.087301 0.975818 Lu\n0.601485 0.398515 0.427633 Lu\n0.398515 0.601485 0.927633 Lu\n0.912699 0.701137 0.975818 Lu\n0.701137 0.912699 0.475818 Lu\n0.805104 0.194896 0.012371 Al\n0.194896 0.805104 0.512371 Al\n0.321709 0.356526 0.201747 O\n0.356526 0.321709 0.701747 O\n0.579792 0.108558 0.182129 O\n0.108558 0.579792 0.682129 O\n0.956242 0.043758 0.148147 O\n0.786476 0.213524 0.677820 O\n0.213524 0.786476 0.177820 O\n0.043758 0.956242 0.648147 O\n0.891442 0.420208 0.182129 O\n0.420208 0.891442 0.682129 O\n0.643474 0.678291 0.201747 O\n0.678291 0.643474 0.701747 O\n",
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{
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"structure_string": "U4 In2 Ir4\n1.0\n7.724939 0.000000 0.000000\n0.000000 7.724939 0.000000\n0.000000 0.000000 3.508266\nU In Ir\n4 2 4\ndirect\n0.666418 0.166418 0.500000 U\n0.333582 0.833582 0.500000 U\n0.166418 0.333582 0.500000 U\n0.833582 0.666418 0.500000 U\n0.500000 0.500000 0.000000 In\n0.000000 0.000000 0.000000 In\n0.135985 0.635985 0.000000 Ir\n0.864015 0.364015 0.000000 Ir\n0.635985 0.864015 0.000000 Ir\n0.364015 0.135985 0.000000 Ir\n",
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{
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"structure_string": "Dy8 Te4 O24\n1.0\n5.321257 0.000000 0.000000\n0.000000 9.133009 0.000000\n0.000000 0.000000 10.022245\nDy Te O\n8 4 24\ndirect\n0.025586 0.396816 0.039303 Dy\n0.034992 0.282093 0.635037 Dy\n0.465008 0.717907 0.135037 Dy\n0.474414 0.603184 0.539303 Dy\n0.525586 0.103184 0.960697 Dy\n0.534992 0.217907 0.364963 Dy\n0.965008 0.782093 0.864963 Dy\n0.974414 0.896816 0.460697 Dy\n0.041069 0.005344 0.146488 Te\n0.458931 0.994656 0.646488 Te\n0.541069 0.494656 0.853512 Te\n0.958931 0.505344 0.353512 Te\n0.079709 0.654949 0.475242 O\n0.175622 0.549525 0.204939 O\n0.186458 0.859024 0.262533 O\n0.182045 0.857705 0.678757 O\n0.226301 0.384868 0.436223 O\n0.247814 0.086871 0.506395 O\n0.252186 0.913129 0.006395 O\n0.273699 0.615132 0.936223 O\n0.317955 0.142295 0.178757 O\n0.313542 0.140976 0.762533 O\n0.324378 0.450475 0.704939 O\n0.420291 0.345051 0.975242 O\n0.579709 0.845051 0.524758 O\n0.675622 0.950475 0.795061 O\n0.686458 0.640976 0.737467 O\n0.682045 0.642295 0.321243 O\n0.726301 0.115132 0.563777 O\n0.747814 0.413129 0.493605 O\n0.752186 0.586871 0.993605 O\n0.773699 0.884868 0.063777 O\n0.817955 0.357705 0.821243 O\n0.813542 0.359024 0.237467 O\n0.824378 0.049525 0.295061 O\n0.920291 0.154949 0.024758 O\n",
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{
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"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.085613 0.000000 0.000000\n-0.049140 5.844155 0.000000\n-0.869828 -1.529927 9.730676\nLi Mn Co O\n9 2 5 16\ndirect\n0.875566 0.807572 0.258204 Li\n0.116906 0.687166 0.742389 Li\n0.384578 0.562707 0.258894 Li\n0.873895 0.320034 0.260715 Li\n0.126843 0.186943 0.744224 Li\n0.372221 0.062574 0.256677 Li\n0.627971 0.931426 0.739717 Li\n0.620488 0.439788 0.738464 Li\n0.749935 0.625434 0.500170 Li\n0.999661 0.000548 0.000272 Mn\n0.249092 0.872989 0.501278 Mn\n0.499915 0.748832 0.999236 Co\n0.000241 0.499877 0.000096 Co\n0.256734 0.381261 0.496820 Co\n0.500249 0.251688 0.000761 Co\n0.753450 0.125772 0.500935 Co\n0.701489 0.024155 0.112252 O\n0.950357 0.911651 0.610085 O\n0.178533 0.790583 0.111335 O\n0.693311 0.526461 0.116321 O\n0.934440 0.382908 0.609449 O\n0.176223 0.268999 0.114224 O\n0.430187 0.145403 0.616369 O\n0.412815 0.666810 0.617022 O\n0.086938 0.606281 0.383431 O\n0.306400 0.474668 0.885199 O\n0.553886 0.334800 0.387172 O\n0.070344 0.081706 0.385321 O\n0.297233 0.976503 0.888887 O\n0.556128 0.864255 0.391663 O\n0.822559 0.730662 0.884503 O\n0.821411 0.209544 0.887915 O\n",
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{
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"structure_string": "Ba1 Ca1 Mn4 O12\n1.0\n5.417744 0.000000 -0.000000\n0.000000 5.417744 0.000000\n0.000000 -0.000000 7.634802\nBa Ca Mn O\n1 1 4 12\ndirect\n0.500000 0.500000 0.000000 Ba\n-0.000000 0.000000 0.500000 Ca\n-0.000000 0.500000 0.748833 Mn\n0.000000 0.500000 0.251167 Mn\n0.500000 0.000000 0.748833 Mn\n0.500000 -0.000000 0.251167 Mn\n0.240931 0.240931 0.737980 O\n0.240931 0.240931 0.262020 O\n0.759069 0.759069 0.737980 O\n0.759069 0.759069 0.262020 O\n0.759069 0.240931 0.737980 O\n0.759069 0.240931 0.262020 O\n0.240931 0.759069 0.737980 O\n0.240931 0.759069 0.262020 O\n0.000000 0.500000 0.500000 O\n0.000000 0.500000 -0.000000 O\n0.500000 0.000000 0.500000 O\n0.500000 -0.000000 -0.000000 O\n",
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"nelements": 4,
"elements": [
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"Ca",
"Mn",
"O"
],
"chemical_system": "Ba-Ca-Mn-O",
"density": 4.3655626632799995,
"density_atomic": 0.08032260164911528,
"volume": 224.0963269420975,
"volume_molar": 7.497442359134953,
"formula_full": "Ba1 Ca1 Mn4 O12",
"formula_reduced": "BaCaMn4O12",
"formula_anonymous": "ABC4D12",
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"energy_per_atom": -7.234114342222223,
"energy_above_hull": null,
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"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -115.29805816,
"band_gap": 0.0,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:40:06.189000Z",
"spacegroup": 123
},
{
"id": "mp-1094351",
"created_at": "2022-09-04T14:48:15.389428Z",
"structure_string": "Mg2 Ti4\n1.0\n1.450189 5.423759 0.000000\n-1.450189 5.423759 0.000000\n0.000000 2.003277 7.160975\nMg Ti\n2 4\ndirect\n0.634602 0.634602 0.478053 Mg\n0.365398 0.365398 0.521947 Mg\n0.307020 0.307020 0.128536 Ti\n0.037274 0.037274 0.163513 Ti\n0.962726 0.962726 0.836487 Ti\n0.692980 0.692980 0.871464 Ti\n",
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"nelements": 2,
"elements": [
"Mg",
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],
"chemical_system": "Mg-Ti",
"density": 3.5389491167506164,
"density_atomic": 0.05326281391276555,
"volume": 112.6489488487572,
"volume_molar": 11.306463773887597,
"formula_full": "Mg2 Ti4",
"formula_reduced": "MgTi2",
"formula_anonymous": "AB2",
"energy": -34.4121353,
"energy_per_atom": -5.735355883333334,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -34.4121353,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:40:06.199000Z",
"spacegroup": 12
},
{
"id": "mp-1093598",
"created_at": "2022-09-04T14:48:14.182334Z",
"structure_string": "Y2 Ir1 Pt1\n1.0\n-5.099371 5.934364 8.387435\n5.099371 -5.934364 8.387435\n5.099371 5.934364 -8.387435\nY Ir Pt\n2 1 1\ndirect\n0.000000 0.243244 0.243244 Y\n0.000000 0.756756 0.756756 Y\n0.000000 0.000000 0.000000 Ir\n0.000000 0.500000 0.500000 Pt\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Y",
"Ir",
"Pt"
],
"chemical_system": "Ir-Pt-Y",
"density": 0.9242814029016468,
"density_atomic": 0.003939853209490803,
"volume": 1015.2662516370681,
"volume_molar": 152.8519069059001,
"formula_full": "Y2 Ir1 Pt1",
"formula_reduced": "Y2IrPt",
"formula_anonymous": "ABC2",
"energy": -21.27068976,
"energy_per_atom": -5.31767244,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -21.27068976,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.1343797,
"is_theoretical": true,
"updated_at": "2021-11-28T01:40:06.237000Z",
"spacegroup": 71
}
]
}