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{
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"results": [
{
"id": "mp-29736",
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"structure_string": "Y2 Al2 Ge2\n1.0\n2.036596 -5.236052 0.000000\n2.036596 5.236052 0.000000\n0.000000 0.000000 5.786273\nY Al Ge\n2 2 2\ndirect\n0.310256 0.689744 0.250000 Y\n0.689744 0.310256 0.750000 Y\n0.000000 0.000000 0.500000 Al\n0.000000 0.000000 0.000000 Al\n0.394401 0.605599 0.750000 Ge\n0.605599 0.394401 0.250000 Ge\n",
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},
{
"id": "mp-1095938",
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"structure_string": "Be1 Nb1 Os2\n1.0\n-4.501326 5.325558 7.529105\n4.501326 -5.325558 7.529105\n4.501326 5.325558 -7.529105\nBe Nb Os\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Be\n0.000000 0.500000 0.500000 Nb\n0.000000 0.251888 0.251888 Os\n0.000000 0.748112 0.748112 Os\n",
"nsites": 4,
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"formula_full": "Be1 Nb1 Os2",
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"spacegroup": 71
},
{
"id": "mp-976291",
"created_at": "2022-09-04T14:45:10.901970Z",
"structure_string": "Li2 Al2 H8\n1.0\n-2.287878 2.287878 5.109060\n2.287878 -2.287878 5.109060\n2.287878 2.287878 -5.109060\nLi Al H\n2 2 8\ndirect\n0.250000 0.750000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.750000 0.250000 0.500000 Al\n0.000000 0.000000 0.000000 Al\n0.580442 0.507647 0.420032 H\n0.087615 0.160410 0.579968 H\n0.910410 0.830442 0.572795 H\n0.257647 0.337615 0.427205 H\n0.169558 0.742353 0.079968 H\n0.662385 0.089590 0.920032 H\n0.839590 0.419558 0.927205 H\n0.492353 0.912385 0.072795 H\n",
"nsites": 12,
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"elements": [
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"Al",
"H"
],
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"density": 1.1783473906400899,
"density_atomic": 0.11217976537285734,
"volume": 106.97116329415573,
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"formula_full": "Li2 Al2 H8",
"formula_reduced": "LiAlH4",
"formula_anonymous": "ABC4",
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"spacegroup": 88
},
{
"id": "mp-780182",
"created_at": "2022-09-04T14:45:11.790901Z",
"structure_string": "Li9 Mn12 B12 O36\n1.0\n9.098779 0.000000 0.000000\n4.522078 7.925090 0.000000\n4.268914 2.795872 10.425220\nLi Mn B O\n9 12 12 36\ndirect\n0.227351 0.030091 0.661526 Li\n0.388920 0.253224 0.156366 Li\n0.036509 0.903327 0.171101 Li\n0.260831 0.415719 0.914193 Li\n0.432578 0.576230 0.408662 Li\n0.552339 0.388327 0.677501 Li\n0.724032 0.565758 0.160390 Li\n0.744853 0.922650 0.407324 Li\n0.869013 0.711374 0.671838 Li\n0.074550 0.233851 0.132167 Mn\n0.260878 0.070684 0.885611 Mn\n0.099630 0.588616 0.383723 Mn\n0.557540 0.094747 0.628979 Mn\n0.394721 0.587025 0.126953 Mn\n0.790573 0.262469 0.383653 Mn\n0.221922 0.720645 0.630265 Mn\n0.621474 0.445702 0.881422 Mn\n0.398440 0.948269 0.382806 Mn\n0.908866 0.382903 0.627983 Mn\n0.708230 0.912362 0.130557 Mn\n0.915556 0.763399 0.882080 Mn\n0.065609 0.579581 0.126068 B\n0.446795 0.272228 0.373027 B\n0.244220 0.390205 0.621279 B\n0.739183 0.238549 0.126863 B\n0.586654 0.107358 0.876681 B\n0.096826 0.924971 0.374724 B\n0.905409 0.058318 0.630935 B\n0.396849 0.906308 0.127354 B\n0.263669 0.741695 0.867949 B\n0.751262 0.620374 0.371067 B\n0.565653 0.739730 0.629967 B\n0.944116 0.414987 0.872845 B\n0.051493 0.103637 0.337623 O\n0.010909 0.130009 0.619158 O\n0.167475 0.414717 0.106711 O\n0.391033 0.187819 0.337424 O\n0.122962 0.655734 0.173692 O\n0.299343 0.207911 0.653601 O\n0.590479 0.349632 0.073016 O\n0.080443 0.497537 0.594387 O\n0.809050 0.063406 0.140697 O\n0.587571 0.176682 0.437439 O\n0.098836 0.319104 0.915372 O\n0.375849 0.454341 0.340467 O\n0.527056 0.043914 0.816856 O\n0.997950 0.856993 0.364857 O\n0.353439 0.460240 0.612264 O\n0.803030 0.315814 0.168718 O\n0.236936 0.986215 0.091940 O\n0.741377 0.173068 0.598756 O\n0.502125 0.736349 0.130793 O\n0.519790 0.281686 0.866128 O\n0.250134 0.813185 0.419865 O\n0.715877 0.981493 0.944549 O\n0.192006 0.662532 0.835191 O\n0.678587 0.530268 0.355495 O\n0.444501 0.008725 0.159536 O\n0.629531 0.556038 0.690080 O\n0.901465 0.674879 0.094389 O\n0.412594 0.818985 0.586738 O\n0.199507 0.917057 0.843882 O\n0.881307 0.539136 0.436290 O\n0.404048 0.634589 0.927779 O\n0.685916 0.805783 0.321025 O\n0.875015 0.327806 0.843351 O\n0.655617 0.834181 0.610748 O\n0.854838 0.590768 0.857489 O\n0.949165 0.879533 0.670813 O\n",
"nsites": 69,
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"elements": [
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"Mn",
"B",
"O"
],
"chemical_system": "B-Li-Mn-O",
"density": 3.1530668362042626,
"density_atomic": 0.09178602088939682,
"volume": 751.7484616001142,
"volume_molar": 6.5610652925642645,
"formula_full": "Li9 Mn12 B12 O36",
"formula_reduced": "Li3Mn4(BO3)4",
"formula_anonymous": "A3B4C4D12",
"energy": -556.02300552,
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"updated_at": "2021-11-28T01:36:53.072000Z",
"spacegroup": 1
},
{
"id": "mp-680401",
"created_at": "2022-09-04T14:45:08.536912Z",
"structure_string": "U12 Zn102\n1.0\n4.495995 -7.787291 0.000000\n4.495995 7.787291 0.000000\n0.000000 0.000000 26.345724\nU Zn\n12 102\ndirect\n0.333333 0.666667 0.750000 U\n0.333333 0.666667 0.414795 U\n0.666667 0.333333 0.250000 U\n0.333333 0.666667 0.250000 U\n0.000000 0.000000 0.918626 U\n0.000000 0.000000 0.418626 U\n0.000000 0.000000 0.081374 U\n0.666667 0.333333 0.914795 U\n0.666667 0.333333 0.750000 U\n0.666667 0.333333 0.585205 U\n0.333333 0.666667 0.085205 U\n0.000000 0.000000 0.581374 U\n0.829074 0.658148 0.659334 Zn\n0.162313 0.324625 0.492665 Zn\n0.631489 0.964981 0.583487 Zn\n0.666508 0.631489 0.416513 Zn\n0.324625 0.162313 0.992665 Zn\n0.333333 0.666667 0.866904 Zn\n0.170926 0.829074 0.340666 Zn\n0.504750 0.009499 0.674177 Zn\n0.324625 0.162313 0.507335 Zn\n0.495250 0.990501 0.174177 Zn\n0.833377 0.666754 0.333200 Zn\n0.368511 0.333492 0.416513 Zn\n0.000000 0.000000 0.699451 Zn\n0.333492 0.368511 0.916513 Zn\n0.500000 0.500000 0.000000 Zn\n0.658148 0.829074 0.159334 Zn\n0.333492 0.964981 0.583487 Zn\n0.964981 0.631489 0.083487 Zn\n0.829074 0.658148 0.840666 Zn\n0.631489 0.666508 0.916513 Zn\n0.964981 0.333492 0.416513 Zn\n0.666508 0.631489 0.083487 Zn\n0.658148 0.829074 0.340666 Zn\n0.990501 0.495250 0.674177 Zn\n0.162313 0.324625 0.007335 Zn\n0.837687 0.675375 0.992665 Zn\n0.300172 0.004125 0.750000 Zn\n0.995875 0.699828 0.750000 Zn\n0.162313 0.837687 0.492665 Zn\n0.833377 0.666754 0.166800 Zn\n0.333246 0.166623 0.333200 Zn\n0.000000 0.000000 0.800549 Zn\n0.837687 0.162313 0.507335 Zn\n0.495250 0.504750 0.174177 Zn\n0.035019 0.368511 0.583487 Zn\n0.837687 0.162313 0.992665 Zn\n0.504750 0.009499 0.825823 Zn\n0.333333 0.666667 0.967580 Zn\n0.035019 0.368511 0.916513 Zn\n0.333492 0.964981 0.916513 Zn\n0.631489 0.964981 0.916513 Zn\n0.368511 0.035019 0.416513 Zn\n0.166623 0.333246 0.666800 Zn\n0.837687 0.675375 0.507335 Zn\n0.333333 0.666667 0.532420 Zn\n0.666754 0.833377 0.833200 Zn\n0.000000 0.000000 0.300549 Zn\n0.333492 0.368511 0.583487 Zn\n0.296048 0.995875 0.250000 Zn\n0.341852 0.170926 0.659334 Zn\n0.666667 0.333333 0.467580 Zn\n0.666667 0.333333 0.366904 Zn\n0.004125 0.300172 0.250000 Zn\n0.631489 0.666508 0.583487 Zn\n0.666508 0.035019 0.416513 Zn\n0.675375 0.837687 0.007335 Zn\n0.296048 0.300172 0.250000 Zn\n0.500000 0.000000 0.500000 Zn\n0.995875 0.296048 0.750000 Zn\n0.162313 0.837687 0.007335 Zn\n0.829074 0.170926 0.659334 Zn\n0.170926 0.829074 0.159334 Zn\n0.000000 0.500000 0.000000 Zn\n0.166623 0.833377 0.833200 Zn\n0.699828 0.703952 0.250000 Zn\n0.504750 0.495250 0.825823 Zn\n0.964981 0.333492 0.083487 Zn\n0.829074 0.170926 0.840666 Zn\n0.703952 0.699828 0.750000 Zn\n0.166623 0.333246 0.833200 Zn\n0.000000 0.000000 0.199451 Zn\n0.009499 0.504750 0.174177 Zn\n0.675375 0.837687 0.492665 Zn\n0.666508 0.035019 0.083487 Zn\n0.035019 0.666508 0.583487 Zn\n0.000000 0.500000 0.500000 Zn\n0.500000 0.000000 0.000000 Zn\n0.009499 0.504750 0.325823 Zn\n0.990501 0.495250 0.825823 Zn\n0.964981 0.631489 0.416513 Zn\n0.035019 0.666508 0.916513 Zn\n0.495250 0.990501 0.325823 Zn\n0.495250 0.504750 0.325823 Zn\n0.170926 0.341852 0.159334 Zn\n0.368511 0.333492 0.083487 Zn\n0.300172 0.296048 0.750000 Zn\n0.833377 0.166623 0.333200 Zn\n0.333246 0.166623 0.166800 Zn\n0.333333 0.666667 0.633096 Zn\n0.341852 0.170926 0.840666 Zn\n0.004125 0.703952 0.250000 Zn\n0.170926 0.341852 0.340666 Zn\n0.166623 0.833377 0.666800 Zn\n0.703952 0.004125 0.750000 Zn\n0.833377 0.166623 0.166800 Zn\n0.500000 0.500000 0.500000 Zn\n0.666754 0.833377 0.666800 Zn\n0.368511 0.035019 0.083487 Zn\n0.504750 0.495250 0.674177 Zn\n0.699828 0.995875 0.250000 Zn\n0.666667 0.333333 0.133096 Zn\n0.666667 0.333333 0.032420 Zn\n",
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"formula_full": "U12 Zn102",
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{
"id": "mp-1173335",
"created_at": "2022-09-04T14:45:11.888614Z",
"structure_string": "Sb2 S2 I4\n1.0\n5.523541 0.000000 0.000000\n0.000000 12.343028 0.000000\n0.000000 0.000000 6.394551\nSb S I\n2 2 4\ndirect\n0.750000 0.296720 0.170951 Sb\n0.750000 0.796720 0.329049 Sb\n0.750000 0.631988 0.146889 S\n0.750000 0.131988 0.353111 S\n0.250000 0.886633 0.252244 I\n0.250000 0.386633 0.247756 I\n0.750000 0.719440 0.751561 I\n0.750000 0.219440 0.748439 I\n",
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{
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"created_at": "2022-09-04T14:45:09.258559Z",
"structure_string": "Cd4 Br4 O4\n1.0\n7.512552 0.000000 0.000000\n0.000000 5.515130 0.000000\n0.000000 2.768349 6.159925\nCd Br O\n4 4 4\ndirect\n0.871565 0.007032 0.213843 Cd\n0.371565 0.992968 0.286157 Cd\n0.128435 0.992968 0.786157 Cd\n0.628435 0.007032 0.713843 Cd\n0.605909 0.633706 0.188874 Br\n0.105909 0.366294 0.311126 Br\n0.394091 0.366294 0.811126 Br\n0.894091 0.633706 0.688874 Br\n0.638445 0.137994 0.344294 O\n0.138445 0.862006 0.155706 O\n0.361555 0.862006 0.655706 O\n0.861555 0.137994 0.844294 O\n",
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"density": 5.421378280078148,
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{
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"structure_string": "Ta10 Ga6\n1.0\n-5.137252 5.137252 2.568276\n5.137252 -5.137252 2.568276\n5.137252 5.137252 -2.568276\nTa Ga\n10 6\ndirect\n0.425095 0.722286 0.147381 Ta\n0.250000 0.750000 0.500000 Ta\n0.925095 0.777714 0.702810 Ta\n0.074905 0.222286 0.297190 Ta\n0.750000 0.250000 0.500000 Ta\n0.277714 0.425095 0.702810 Ta\n0.574905 0.277714 0.852619 Ta\n0.222286 0.925095 0.147381 Ta\n0.722286 0.574905 0.297190 Ta\n0.777714 0.074905 0.852619 Ta\n0.833816 0.333816 0.167632 Ga\n0.250000 0.250000 0.000000 Ga\n0.333816 0.166184 0.500000 Ga\n0.166184 0.666184 0.832368 Ga\n0.750000 0.750000 0.000000 Ga\n0.666184 0.833816 0.500000 Ga\n",
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{
"id": "mp-1182487",
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"structure_string": "Au2 C2 Cl2 O2\n1.0\n6.217786 0.000000 -1.541630\n0.000000 7.879245 0.000000\n-1.363893 0.000000 7.809845\nAu C Cl O\n2 2 2 2\ndirect\n0.758298 0.250000 0.517230 Au\n0.241288 0.750000 0.482590 Au\n0.889209 0.250000 0.778667 C\n0.110820 0.750000 0.221731 C\n0.395910 0.750000 0.791541 Cl\n0.603987 0.250000 0.207916 Cl\n0.968700 0.250000 0.937079 O\n0.031787 0.750000 0.063245 O\n",
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