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{
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{
"id": "mp-680664",
"created_at": "2022-09-04T14:46:24.092860Z",
"structure_string": "U4 Ga20 Ni11\n1.0\n4.069630 -0.001407 0.657686\n1.815998 10.281958 1.654738\n-0.003217 0.013995 12.880680\nU Ga Ni\n4 20 11\ndirect\n0.120131 0.093465 0.669450 U\n0.229436 0.366967 0.177279 U\n0.777788 0.631989 0.822288 U\n0.888329 0.903653 0.330890 U\n0.069825 0.666117 0.203185 Ga\n0.301345 0.902689 0.500291 Ga\n0.602706 0.795707 0.003776 Ga\n0.257566 0.793442 0.702160 Ga\n0.890045 0.670758 0.548518 Ga\n0.746568 0.205904 0.297923 Ga\n0.632483 0.939530 0.806715 Ga\n0.700982 0.097777 0.498841 Ga\n0.402867 0.205977 0.995118 Ga\n0.934245 0.335343 0.794087 Ga\n0.464013 0.702941 0.377503 Ga\n0.998429 0.922412 0.088382 Ga\n0.804176 0.392187 0.002586 Ga\n0.543004 0.295540 0.621537 Ga\n0.006111 0.080479 0.910211 Ga\n0.199539 0.607311 0.997674 Ga\n0.105558 0.329232 0.450822 Ga\n0.378619 0.060050 0.194875 Ga\n0.613491 0.471317 0.308015 Ga\n0.395554 0.528470 0.690027 Ga\n0.139748 0.838718 0.893387 Ni\n0.500633 0.180346 0.808265 Ni\n0.871671 0.160393 0.106202 Ni\n0.978914 0.436416 0.610800 Ni\n0.503158 0.498870 0.498982 Ni\n0.659149 0.576056 0.112816 Ni\n0.027391 0.563805 0.387335 Ni\n0.343342 0.425958 0.886363 Ni\n0.244711 0.119587 0.386121 Ni\n0.501290 0.820679 0.190285 Ni\n0.755989 0.881840 0.612931 Ni\n",
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"spacegroup": 12
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{
"id": "mp-1187108",
"created_at": "2022-09-04T14:44:16.686696Z",
"structure_string": "Sn6 Ru2\n1.0\n3.492190 -6.048650 0.000000\n3.492190 6.048650 0.000000\n0.000000 0.000000 4.442435\nSn Ru\n6 2\ndirect\n0.183844 0.367688 0.250000 Sn\n0.632312 0.816156 0.250000 Sn\n0.183844 0.816156 0.250000 Sn\n0.816156 0.632312 0.750000 Sn\n0.367688 0.183844 0.750000 Sn\n0.816156 0.183844 0.750000 Sn\n0.333333 0.666667 0.750000 Ru\n0.666667 0.333333 0.250000 Ru\n",
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"volume": 187.67542036694184,
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"formula_full": "Sn6 Ru2",
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{
"id": "mp-561355",
"created_at": "2022-09-04T14:43:56.341224Z",
"structure_string": "Ti4 S4 Cl24 O4\n1.0\n22.022979 0.000000 0.000000\n0.000000 6.891238 0.000000\n0.000000 3.141649 6.908533\nTi S Cl O\n4 4 24 4\ndirect\n0.570646 0.493989 0.153092 Ti\n0.929354 0.493989 0.653092 Ti\n0.070646 0.506011 0.346908 Ti\n0.429354 0.506011 0.846908 Ti\n0.639708 0.871857 0.678581 S\n0.860292 0.871857 0.178581 S\n0.139708 0.128143 0.821419 S\n0.360292 0.128143 0.321419 S\n0.103473 0.252148 0.261529 Cl\n0.467431 0.727308 0.566833 Cl\n0.324826 0.897784 0.240244 Cl\n0.842404 0.323386 0.661119 Cl\n0.175174 0.897784 0.740244 Cl\n0.967431 0.272692 0.933167 Cl\n0.532569 0.272692 0.433167 Cl\n0.824826 0.102216 0.259756 Cl\n0.032569 0.727308 0.066833 Cl\n0.675174 0.102216 0.759756 Cl\n0.396527 0.252148 0.761529 Cl\n0.157596 0.676614 0.338881 Cl\n0.280359 0.291833 0.316921 Cl\n0.657596 0.323386 0.161119 Cl\n0.524993 0.308233 0.964627 Cl\n0.342404 0.676614 0.838881 Cl\n0.780359 0.708167 0.183079 Cl\n0.896527 0.747852 0.738471 Cl\n0.603473 0.747852 0.238471 Cl\n0.219641 0.291833 0.816921 Cl\n0.975007 0.308233 0.464627 Cl\n0.719641 0.708167 0.683079 Cl\n0.475007 0.691767 0.035373 Cl\n0.024993 0.691767 0.535373 Cl\n0.101068 0.270012 0.663787 O\n0.601068 0.729988 0.836213 O\n0.398932 0.270012 0.163787 O\n0.898932 0.729988 0.336213 O\n",
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"elements": [
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"formula_full": "Ti4 S4 Cl24 O4",
"formula_reduced": "TiSCl6O",
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"energy": -170.28223057,
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"updated_at": "2021-11-28T01:36:11.509000Z",
"spacegroup": 14
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{
"id": "mp-1185758",
"created_at": "2022-09-04T14:39:13.510394Z",
"structure_string": "Mg4 As2\n1.0\n-1.917263 2.804612 5.954724\n1.917263 -2.804612 5.954724\n1.917263 2.804612 -5.954724\nMg As\n4 2\ndirect\n0.802768 0.802768 0.000000 Mg\n0.744959 0.500000 0.244959 Mg\n0.255041 0.500000 0.755041 Mg\n0.197232 0.197232 0.000000 Mg\n0.644005 0.144005 0.500000 As\n0.355995 0.855995 0.500000 As\n",
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"volume": 128.078463014478,
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"formula_full": "Mg4 As2",
"formula_reduced": "Mg2As",
"formula_anonymous": "AB2",
"energy": -17.80568428,
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},
{
"id": "mp-1207968",
"created_at": "2022-09-04T14:47:38.781108Z",
"structure_string": "Tm2 Hf2 F14\n1.0\n0.000000 -5.627487 0.000000\n-5.857079 0.000000 1.330976\n-0.082960 0.000000 -8.179627\nTm Hf F\n2 2 14\ndirect\n0.697874 0.654766 0.683891 Tm\n0.197874 0.345234 0.316109 Tm\n0.708125 0.811736 0.223821 Hf\n0.208125 0.188264 0.776179 Hf\n0.888957 0.453129 0.477499 F\n0.388957 0.546871 0.522501 F\n0.427642 0.922698 0.766629 F\n0.927642 0.077302 0.233371 F\n0.943341 0.958864 0.760327 F\n0.443341 0.041136 0.239673 F\n0.993704 0.456970 0.786910 F\n0.493704 0.543030 0.213090 F\n0.702858 0.755188 0.974827 F\n0.202858 0.244812 0.025173 F\n0.710159 0.860849 0.474538 F\n0.210159 0.139151 0.525462 F\n0.503700 0.380248 0.781240 F\n0.003700 0.619752 0.218760 F\n",
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"elements": [
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{
"id": "mp-769997",
"created_at": "2022-09-04T14:44:58.549891Z",
"structure_string": "La4 Ti6 O18\n1.0\n3.505065 -6.070950 0.000000\n3.505065 6.070950 0.000000\n0.000000 0.000000 10.697169\nLa Ti O\n4 6 18\ndirect\n0.333333 0.666667 0.959342 La\n0.333333 0.666667 0.540658 La\n0.666667 0.333333 0.459342 La\n0.666667 0.333333 0.040658 La\n0.230628 0.925251 0.250000 Ti\n0.074749 0.305377 0.250000 Ti\n0.305377 0.230628 0.750000 Ti\n0.694623 0.769372 0.250000 Ti\n0.925251 0.694623 0.750000 Ti\n0.769372 0.074749 0.750000 Ti\n0.209305 0.927037 0.750000 O\n0.375924 0.936356 0.108297 O\n0.375924 0.936356 0.391703 O\n0.063644 0.439569 0.391703 O\n0.063644 0.439569 0.108297 O\n0.072963 0.282268 0.750000 O\n0.282268 0.209305 0.250000 O\n0.560431 0.624076 0.108297 O\n0.560431 0.624076 0.391703 O\n0.439569 0.375924 0.608297 O\n0.439569 0.375924 0.891703 O\n0.717732 0.790695 0.750000 O\n0.927037 0.717732 0.250000 O\n0.936356 0.560431 0.608297 O\n0.936356 0.560431 0.891703 O\n0.624076 0.063644 0.608297 O\n0.624076 0.063644 0.891703 O\n0.790695 0.072963 0.250000 O\n",
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"formula_full": "La4 Ti6 O18",
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{
"id": "mp-1201264",
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"structure_string": "Pr6 Ge26 Ru8\n1.0\n9.162357 0.000000 0.000000\n0.000000 9.162357 0.000000\n0.000000 0.000000 9.162357\nPr Ge Ru\n6 26 8\ndirect\n0.000000 0.500000 0.750000 Pr\n0.500000 0.250000 0.000000 Pr\n0.750000 0.000000 0.500000 Pr\n0.000000 0.500000 0.250000 Pr\n0.500000 0.750000 0.000000 Pr\n0.250000 0.000000 0.500000 Pr\n0.500000 0.500000 0.500000 Ge\n0.000000 0.000000 0.000000 Ge\n0.796060 0.353499 0.500000 Ge\n0.646501 0.500000 0.796060 Ge\n0.500000 0.203940 0.646501 Ge\n0.203940 0.646501 0.500000 Ge\n0.353499 0.500000 0.203940 Ge\n0.500000 0.796060 0.353499 Ge\n0.796060 0.646501 0.500000 Ge\n0.646501 0.500000 0.203940 Ge\n0.203940 0.353499 0.500000 Ge\n0.353499 0.500000 0.796060 Ge\n0.500000 0.796060 0.646501 Ge\n0.500000 0.203940 0.353499 Ge\n0.296060 0.000000 0.853499 Ge\n0.146501 0.296060 0.000000 Ge\n0.000000 0.146501 0.703940 Ge\n0.703940 0.000000 0.146501 Ge\n0.853499 0.703940 0.000000 Ge\n0.000000 0.853499 0.296060 Ge\n0.296060 0.000000 0.146501 Ge\n0.146501 0.703940 0.000000 Ge\n0.703940 0.000000 0.853499 Ge\n0.853499 0.296060 0.000000 Ge\n0.000000 0.146501 0.296060 Ge\n0.000000 0.853499 0.703940 Ge\n0.750000 0.250000 0.750000 Ru\n0.250000 0.750000 0.250000 Ru\n0.750000 0.750000 0.250000 Ru\n0.250000 0.250000 0.750000 Ru\n0.250000 0.750000 0.750000 Ru\n0.750000 0.250000 0.250000 Ru\n0.250000 0.250000 0.250000 Ru\n0.750000 0.750000 0.750000 Ru\n",
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"volume": 769.1687451744327,
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"formula_full": "Pr6 Ge26 Ru8",
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{
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"created_at": "2022-09-04T14:47:16.565283Z",
"structure_string": "Tb4 Sb4 O16\n1.0\n5.412402 -0.270554 0.064182\n0.096876 7.591317 1.244502\n-0.122811 -0.015396 7.593097\nTb Sb O\n4 4 16\ndirect\n0.264313 0.134186 0.611335 Tb\n0.735687 0.865814 0.388665 Tb\n0.213086 0.159884 0.108009 Tb\n0.786914 0.840116 0.891991 Tb\n0.241243 0.664163 0.196690 Sb\n0.758757 0.335837 0.803310 Sb\n0.724629 0.336447 0.306973 Sb\n0.275371 0.663553 0.693027 Sb\n0.086564 0.435518 0.693300 O\n0.913436 0.564482 0.306700 O\n0.611354 0.327987 0.558610 O\n0.388646 0.672013 0.441390 O\n0.866062 0.328751 0.059677 O\n0.133938 0.671249 0.940323 O\n0.400579 0.431747 0.197652 O\n0.599421 0.568253 0.802348 O\n0.045176 0.885702 0.177229 O\n0.954824 0.114298 0.822771 O\n0.510004 0.112764 0.323992 O\n0.489996 0.887236 0.676008 O\n0.463786 0.188512 0.874623 O\n0.536214 0.811488 0.125377 O\n0.991669 0.171141 0.380131 O\n0.008331 0.828859 0.619869 O\n",
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{
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"created_at": "2022-09-04T14:42:15.729052Z",
"structure_string": "Ca2 Cr2 O8\n1.0\n-3.674403 3.674403 3.164457\n3.674403 -3.674403 3.164457\n3.674403 3.674403 -3.164457\nCa Cr O\n2 2 8\ndirect\n0.250000 0.750000 0.500000 Ca\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.000000 Cr\n0.750000 0.250000 0.500000 Cr\n0.910651 0.231100 0.320449 O\n0.840202 0.660651 0.179551 O\n0.481100 0.660651 0.820449 O\n0.910651 0.590202 0.679551 O\n0.409798 0.089349 0.320449 O\n0.339349 0.518900 0.179551 O\n0.339349 0.159798 0.820449 O\n0.768900 0.089349 0.679551 O\n",
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{
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"created_at": "2022-09-04T14:39:18.176309Z",
"structure_string": "Pr4 Al4 Rh4\n1.0\n4.308288 0.000000 0.000000\n0.000000 7.125393 0.000000\n0.000000 0.000000 8.133136\nPr Al Rh\n4 4 4\ndirect\n0.250000 0.534898 0.180853 Pr\n0.750000 0.465102 0.819147 Pr\n0.750000 0.965102 0.680853 Pr\n0.250000 0.034898 0.319147 Pr\n0.250000 0.635010 0.561286 Al\n0.750000 0.364990 0.438714 Al\n0.750000 0.864990 0.061286 Al\n0.250000 0.135010 0.938714 Al\n0.250000 0.774708 0.884378 Rh\n0.750000 0.225292 0.115622 Rh\n0.750000 0.725292 0.384378 Rh\n0.250000 0.274708 0.615622 Rh\n",
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