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"results": [
{
"id": "mp-1028200",
"created_at": "2022-09-04T14:48:16.056540Z",
"structure_string": "Ca1 Mg14 Fe1\n1.0\n6.448489 0.025208 0.000000\n-3.202414 5.546743 0.000000\n0.000000 0.000000 10.248840\nCa Mg Fe\n1 14 1\ndirect\n0.160537 0.330268 0.125000 Ca\n0.168854 0.334426 0.625000 Mg\n0.163637 0.831818 0.625000 Mg\n0.655830 0.317844 0.125000 Mg\n0.664601 0.336505 0.625000 Mg\n0.655830 0.837985 0.125000 Mg\n0.664601 0.828095 0.625000 Mg\n0.332415 0.155754 0.374005 Mg\n0.332415 0.155754 0.875995 Mg\n0.332415 0.676662 0.374005 Mg\n0.332415 0.676662 0.875995 Mg\n0.829021 0.164511 0.385366 Mg\n0.829021 0.164511 0.864634 Mg\n0.845847 0.672924 0.357668 Mg\n0.845847 0.672924 0.892332 Mg\n0.186714 0.843357 0.125000 Fe\n",
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"spacegroup": 38
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{
"id": "mp-1023507",
"created_at": "2022-09-04T14:42:16.143231Z",
"structure_string": "Mg15 Mn1\n1.0\n3.168678 -5.488311 0.000000\n3.168678 5.488311 0.000000\n0.000000 0.000000 10.160987\nMg Mn\n15 1\ndirect\n0.000000 0.000000 0.500000 Mg\n0.000240 0.500120 0.000000 Mg\n0.000235 0.500118 0.500000 Mg\n0.499880 0.500120 0.000000 Mg\n0.499882 0.500118 0.500000 Mg\n0.499880 0.999760 0.000000 Mg\n0.499882 0.999765 0.500000 Mg\n0.164067 0.328133 0.754040 Mg\n0.164067 0.328133 0.245960 Mg\n0.164067 0.835933 0.754040 Mg\n0.164067 0.835933 0.245960 Mg\n0.671867 0.835933 0.754040 Mg\n0.671867 0.835933 0.245960 Mg\n0.666667 0.333333 0.749130 Mg\n0.666667 0.333333 0.250870 Mg\n0.000000 0.000000 0.000000 Mn\n",
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"elements": [
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"formula_full": "Mg15 Mn1",
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"spacegroup": 187
},
{
"id": "mp-1179147",
"created_at": "2022-09-04T14:45:37.506069Z",
"structure_string": "V2 H20 S2 O20\n1.0\n6.212861 0.000000 0.000000\n0.000000 7.316007 0.000000\n0.000000 0.000000 9.382886\nV H S O\n2 20 2 20\ndirect\n0.500526 0.500000 0.716410 V\n0.000526 0.000000 0.283590 V\n0.904026 0.609206 0.824651 H\n0.904026 0.390794 0.824651 H\n0.404026 0.890794 0.175349 H\n0.404026 0.109206 0.175349 H\n0.481298 0.682812 0.966125 H\n0.481298 0.317188 0.966125 H\n0.981298 0.817188 0.033875 H\n0.981298 0.182812 0.033875 H\n0.305741 0.764410 0.856429 H\n0.305741 0.235590 0.856429 H\n0.805741 0.735590 0.143571 H\n0.805741 0.264410 0.143571 H\n0.690273 0.661318 0.493588 H\n0.690273 0.338682 0.493588 H\n0.190273 0.838682 0.506412 H\n0.190273 0.161318 0.506412 H\n0.699595 0.812854 0.624446 H\n0.699595 0.187146 0.624446 H\n0.199595 0.687146 0.375554 H\n0.199595 0.312854 0.375554 H\n0.520258 0.500000 0.237558 S\n0.020258 0.000000 0.762442 S\n0.253388 0.500000 0.658691 O\n0.753388 0.000000 0.341309 O\n0.812020 0.500000 0.835635 O\n0.312020 0.000000 0.164365 O\n0.450841 0.706310 0.863665 O\n0.450841 0.293690 0.863665 O\n0.950841 0.793690 0.136335 O\n0.950841 0.206310 0.136335 O\n0.635846 0.695022 0.588851 O\n0.635846 0.304978 0.588851 O\n0.135846 0.804978 0.411149 O\n0.135846 0.195022 0.411149 O\n0.539108 0.667190 0.144405 O\n0.539108 0.332810 0.144405 O\n0.039108 0.832810 0.855595 O\n0.039108 0.167190 0.855595 O\n0.698687 0.500000 0.341923 O\n0.198687 0.000000 0.658077 O\n0.306164 0.500000 0.308515 O\n0.806164 0.000000 0.691485 O\n",
"nsites": 44,
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"elements": [
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"H",
"S",
"O"
],
"chemical_system": "H-O-S-V",
"density": 1.9707637164542802,
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"volume": 426.4834565528908,
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"formula_full": "V2 H20 S2 O20",
"formula_reduced": "VH10SO10",
"formula_anonymous": "ABC10D10",
"energy": -261.05356235,
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"updated_at": "2021-11-28T01:37:07.293000Z",
"spacegroup": 31
},
{
"id": "mp-1080274",
"created_at": "2022-09-04T14:40:42.951778Z",
"structure_string": "Ce1 Se2\n1.0\n15.905104 -2.138149 0.000000\n15.905104 2.138149 0.000000\n15.617669 0.000000 3.692211\nCe Se\n1 2\ndirect\n0.500000 0.500000 0.500000 Ce\n0.864040 0.864040 0.864040 Se\n0.135960 0.135960 0.135960 Se\n",
"nsites": 3,
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"elements": [
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"Se"
],
"chemical_system": "Ce-Se",
"density": 1.9707286776761963,
"density_atomic": 0.011946213377749051,
"volume": 251.12559981456408,
"volume_molar": 50.4104570174245,
"formula_full": "Ce1 Se2",
"formula_reduced": "CeSe2",
"formula_anonymous": "AB2",
"energy": -18.48872373,
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"updated_at": "2021-11-28T01:35:09.608000Z",
"spacegroup": 166
},
{
"id": "mp-707071",
"created_at": "2022-09-04T14:39:10.515921Z",
"structure_string": "Zn2 H20 C8 N12 Cl4 O8\n1.0\n7.366455 0.000000 0.000000\n0.000000 8.150436 0.000000\n0.000000 6.684194 9.612857\nZn H C N Cl O\n2 20 8 12 4 8\ndirect\n0.500000 0.000000 0.500000 Zn\n0.000000 0.000000 0.000000 Zn\n0.147214 0.667826 0.801061 H\n0.647214 0.332174 0.698939 H\n0.852786 0.332174 0.198939 H\n0.352786 0.667826 0.301061 H\n0.928300 0.599969 0.790299 H\n0.428300 0.400031 0.709701 H\n0.071700 0.400031 0.209701 H\n0.571700 0.599969 0.290299 H\n0.401901 0.883382 0.981440 H\n0.901901 0.116618 0.518560 H\n0.598099 0.116618 0.018560 H\n0.098099 0.883382 0.481440 H\n0.428057 0.762435 0.896437 H\n0.928057 0.237565 0.603563 H\n0.571943 0.237565 0.103563 H\n0.071943 0.762435 0.396437 H\n0.689546 0.700722 0.849855 H\n0.189546 0.299278 0.650145 H\n0.310454 0.299278 0.150145 H\n0.810454 0.700722 0.349855 H\n0.952655 0.765688 0.874763 C\n0.452655 0.234312 0.625237 C\n0.047345 0.234312 0.125237 C\n0.547345 0.765688 0.374763 C\n0.663436 0.839342 0.949517 C\n0.163436 0.160658 0.550483 C\n0.336564 0.160658 0.050483 C\n0.836564 0.839342 0.449517 C\n0.765328 0.760552 0.891902 N\n0.265328 0.239448 0.608098 N\n0.234672 0.239448 0.108098 N\n0.734672 0.760552 0.391902 N\n0.011145 0.671761 0.817891 N\n0.511145 0.328239 0.682109 N\n0.988855 0.328239 0.182109 N\n0.488855 0.671761 0.317891 N\n0.483994 0.819393 0.946631 N\n0.983994 0.180607 0.553369 N\n0.516006 0.180607 0.053369 N\n0.016006 0.819393 0.446631 N\n0.445214 0.671166 0.741511 Cl\n0.945214 0.328834 0.758489 Cl\n0.554786 0.328834 0.258489 Cl\n0.054786 0.671166 0.241511 Cl\n0.061878 0.849848 0.908642 O\n0.561878 0.150152 0.591358 O\n0.938122 0.150152 0.091358 O\n0.438122 0.849848 0.408642 O\n0.731779 0.922503 0.003543 O\n0.231779 0.077497 0.496457 O\n0.268221 0.077497 0.996457 O\n0.768221 0.922503 0.503543 O\n",
"nsites": 54,
"nelements": 6,
"elements": [
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"H",
"C",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-N-O-Zn",
"density": 1.9706799766693444,
"density_atomic": 0.09356251692706723,
"volume": 577.1542042001014,
"volume_molar": 6.436488625775543,
"formula_full": "Zn2 H20 C8 N12 Cl4 O8",
"formula_reduced": "ZnH10C4N6(ClO2)2",
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"energy": -338.00159723,
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"updated_at": "2021-11-28T01:34:37.251000Z",
"spacegroup": 14
},
{
"id": "mp-1095294",
"created_at": "2022-09-04T14:48:29.914371Z",
"structure_string": "Si4 S8\n1.0\n8.080066 0.000000 0.000000\n0.000000 5.942923 0.000000\n0.000000 1.786062 6.472685\nSi S\n4 8\ndirect\n0.635141 0.390553 0.115156 Si\n0.135141 0.109447 0.884844 Si\n0.364859 0.609447 0.884844 Si\n0.864859 0.890553 0.115156 Si\n0.398524 0.488007 0.212726 S\n0.898524 0.011993 0.787274 S\n0.601476 0.511993 0.787274 S\n0.101476 0.988007 0.212726 S\n0.847992 0.517417 0.242126 S\n0.347992 0.982583 0.757874 S\n0.152008 0.482583 0.757874 S\n0.652008 0.017417 0.242126 S\n",
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"elements": [
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"density": 1.970668299451939,
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"volume": 310.8132207508253,
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"formula_full": "Si4 S8",
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"spacegroup": 14
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{
"id": "mp-1195390",
"created_at": "2022-09-04T14:45:26.028195Z",
"structure_string": "H26 Pd5 C22 O16\n1.0\n9.515923 0.002773 -3.837033\n-5.261322 8.735548 -0.709473\n-0.136805 0.006122 10.984120\nH Pd C O\n26 5 22 16\ndirect\n0.891100 0.585094 0.161372 H\n0.108900 0.414906 0.838628 H\n0.892836 0.666484 0.312326 H\n0.107164 0.333516 0.687674 H\n0.720970 0.602211 0.146229 H\n0.279030 0.397789 0.853771 H\n0.007642 0.926214 0.387012 H\n0.992358 0.073786 0.612988 H\n0.311233 0.318624 0.427522 H\n0.688767 0.681376 0.572478 H\n0.124829 0.261493 0.437371 H\n0.875171 0.738507 0.562629 H\n0.244638 0.178908 0.515731 H\n0.755362 0.821092 0.484269 H\n0.437547 0.798138 0.476515 H\n0.562453 0.201862 0.523485 H\n0.237039 0.680432 0.461304 H\n0.762961 0.319568 0.538696 H\n0.283446 0.848853 0.407388 H\n0.716554 0.151147 0.592612 H\n0.397580 0.526885 0.278819 H\n0.602420 0.473115 0.721181 H\n0.204945 0.520306 0.228565 H\n0.795055 0.479694 0.771435 H\n0.239873 0.440150 0.106145 H\n0.760127 0.559850 0.893855 H\n0.000000 0.000000 0.000000 Pd\n0.661680 0.049745 0.931393 Pd\n0.338320 0.950255 0.068607 Pd\n0.653514 0.963915 0.155389 Pd\n0.346486 0.036085 0.844611 Pd\n0.855940 0.657197 0.203014 C\n0.144060 0.342803 0.796986 C\n0.934131 0.812776 0.182453 C\n0.065869 0.187224 0.817547 C\n0.010039 0.944434 0.290902 C\n0.989961 0.055566 0.709098 C\n0.107768 0.096562 0.294139 C\n0.892232 0.903438 0.705861 C\n0.204606 0.221537 0.427653 C\n0.795394 0.778463 0.572347 C\n0.391947 0.888844 0.627757 C\n0.608053 0.111156 0.372243 C\n0.334859 0.799063 0.484308 C\n0.665141 0.200937 0.515692 C\n0.370988 0.687041 0.167588 C\n0.629012 0.312959 0.832412 C\n0.299844 0.535495 0.198500 C\n0.700156 0.464505 0.801500 C\n0.785067 0.165072 0.130173 C\n0.214933 0.834928 0.869827 C\n0.594823 0.847633 0.971328 C\n0.405177 0.152367 0.028672 C\n0.924114 0.809778 0.061353 O\n0.075886 0.190222 0.938647 O\n0.123951 0.142837 0.191619 O\n0.876049 0.857163 0.808381 O\n0.538325 0.930774 0.717462 O\n0.461675 0.069226 0.282538 O\n0.289891 0.915094 0.647155 O\n0.710109 0.084906 0.352845 O\n0.521959 0.751684 0.192279 O\n0.478041 0.248316 0.807721 O\n0.274131 0.737894 0.118617 O\n0.725869 0.262106 0.881383 O\n0.882440 0.291808 0.199179 O\n0.117560 0.708192 0.800821 O\n0.534370 0.719903 0.910834 O\n0.465630 0.280097 0.089166 O\n",
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"elements": [
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],
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"density": 1.9706381396989752,
"density_atomic": 0.07592306730850354,
"volume": 908.8147047540564,
"volume_molar": 7.93189866200981,
"formula_full": "H26 Pd5 C22 O16",
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"energy": -439.66718474,
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},
{
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