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"results": [
{
"id": "mp-761102",
"created_at": "2022-09-04T14:42:04.157936Z",
"structure_string": "Na3 Mn20 O40\n1.0\n-0.001963 -4.219155 -4.219636\n4.210421 8.439264 -4.218639\n12.626999 0.003691 4.221794\nNa Mn O\n3 20 40\ndirect\n0.002189 0.374403 0.125924 Na\n0.798543 0.775247 0.324235 Na\n0.198724 0.224190 0.675449 Na\n0.398268 0.196421 0.098722 Mn\n0.500547 0.503390 0.996566 Mn\n0.204913 0.100188 0.302301 Mn\n0.898299 0.704239 0.096012 Mn\n0.397735 0.703756 0.095388 Mn\n0.693836 0.099791 0.302735 Mn\n0.298396 0.903024 0.196079 Mn\n0.097687 0.299721 0.400446 Mn\n0.998934 0.999514 0.501186 Mn\n0.199148 0.599440 0.299972 Mn\n0.000591 0.501276 0.500155 Mn\n0.501604 0.500843 0.499903 Mn\n0.803359 0.404927 0.701203 Mn\n0.699554 0.097309 0.803033 Mn\n0.903183 0.700154 0.603350 Mn\n0.602317 0.300717 0.900198 Mn\n0.301074 0.896873 0.700222 Mn\n0.101286 0.300334 0.899873 Mn\n0.795485 0.896034 0.700680 Mn\n0.598409 0.800772 0.899078 Mn\n0.654543 0.345892 0.037698 O\n0.231256 0.345614 0.037340 O\n0.137782 0.053527 0.160077 O\n0.574189 0.053087 0.160456 O\n0.598646 0.569568 0.130981 O\n0.486037 0.227423 0.246007 O\n0.684978 0.828919 0.045275 O\n0.112730 0.579590 0.150220 O\n0.197763 0.836982 0.062315 O\n0.997863 0.230545 0.271134 O\n0.826666 0.147236 0.443575 O\n0.029699 0.749193 0.235767 O\n0.452989 0.748909 0.235237 O\n0.259724 0.147897 0.443443 O\n0.938503 0.455103 0.358324 O\n0.370930 0.454077 0.357504 O\n0.397339 0.964263 0.333179 O\n0.199247 0.369962 0.530390 O\n0.288025 0.628743 0.444883 O\n0.083206 0.020400 0.647346 O\n0.803050 0.632242 0.470459 O\n0.714893 0.373727 0.555262 O\n0.914172 0.976852 0.356086 O\n0.600038 0.032467 0.667913 O\n0.628155 0.546939 0.641915 O\n0.063088 0.546520 0.641718 O\n0.547549 0.255436 0.762682 O\n0.739362 0.850155 0.560108 O\n0.969526 0.254896 0.762641 O\n0.171770 0.851549 0.559662 O\n0.803043 0.168206 0.936025 O\n0.890387 0.427986 0.849829 O\n0.000701 0.764537 0.734661 O\n0.511713 0.771647 0.753566 O\n0.400228 0.432756 0.864324 O\n0.313403 0.173084 0.950360 O\n0.424820 0.945911 0.839935 O\n0.858934 0.945540 0.840393 O\n0.773653 0.655726 0.958090 O\n0.337798 0.654928 0.957643 O\n",
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],
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"volume": 749.2665763462911,
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"formula_full": "Na3 Mn20 O40",
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"formula_anonymous": "A3B20C40",
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:36.559000Z",
"spacegroup": 8
},
{
"id": "mp-681150",
"created_at": "2022-09-04T14:40:43.280989Z",
"structure_string": "Pu20 Rh12\n1.0\n11.153057 0.000000 0.000000\n0.000000 11.153057 0.000000\n0.000000 0.000000 5.635476\nPu Rh\n20 12\ndirect\n0.500000 0.500000 0.500000 Pu\n0.500000 0.500000 0.000000 Pu\n0.000000 0.000000 0.500000 Pu\n0.000000 0.000000 0.000000 Pu\n0.781375 0.584283 0.327200 Pu\n0.218625 0.584283 0.827200 Pu\n0.718625 0.915717 0.672800 Pu\n0.718625 0.084283 0.172800 Pu\n0.218625 0.415717 0.327200 Pu\n0.781375 0.415717 0.827200 Pu\n0.281375 0.084283 0.672800 Pu\n0.281375 0.915717 0.172800 Pu\n0.415717 0.781375 0.672800 Pu\n0.415717 0.218625 0.172800 Pu\n0.915717 0.281375 0.327200 Pu\n0.915717 0.718625 0.827200 Pu\n0.584283 0.218625 0.672800 Pu\n0.584283 0.781375 0.172800 Pu\n0.084283 0.718625 0.327200 Pu\n0.084283 0.281375 0.827200 Pu\n0.500000 0.000000 0.384855 Rh\n0.500000 0.000000 0.884855 Rh\n0.000000 0.500000 0.615145 Rh\n0.000000 0.500000 0.115145 Rh\n0.664961 0.664961 0.750000 Rh\n0.335039 0.664961 0.250000 Rh\n0.835039 0.835039 0.250000 Rh\n0.835039 0.164961 0.750000 Rh\n0.335039 0.335039 0.750000 Rh\n0.664961 0.335039 0.250000 Rh\n0.164961 0.164961 0.250000 Rh\n0.164961 0.835039 0.750000 Rh\n",
"nsites": 32,
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"elements": [
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"Rh"
],
"chemical_system": "Pu-Rh",
"density": 14.484969791016441,
"density_atomic": 0.045649027542251974,
"volume": 701.0006942728701,
"volume_molar": 13.192265168027966,
"formula_full": "Pu20 Rh12",
"formula_reduced": "Pu5Rh3",
"formula_anonymous": "A3B5",
"energy": -385.62698592,
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"updated_at": "2021-11-28T01:35:06.569000Z",
"spacegroup": 130
},
{
"id": "mp-1215165",
"created_at": "2022-09-04T14:41:47.430985Z",
"structure_string": "Al2 Fe6 S12 O84\n1.0\n5.463955 -9.463848 0.000000\n5.463955 9.463848 0.000000\n0.000000 0.000000 17.283705\nAl Fe S O\n2 6 12 84\ndirect\n0.000000 0.000000 0.500000 Al\n0.000000 0.000000 0.000000 Al\n0.666667 0.333333 0.499756 Fe\n0.333333 0.666667 0.500244 Fe\n0.666667 0.333333 0.000244 Fe\n0.333333 0.666667 0.999756 Fe\n0.333333 0.666667 0.750000 Fe\n0.666667 0.333333 0.250000 Fe\n0.243199 0.414637 0.623033 S\n0.756801 0.585363 0.376967 S\n0.585363 0.828563 0.623033 S\n0.243199 0.828563 0.876967 S\n0.414637 0.171437 0.376967 S\n0.756801 0.171437 0.123033 S\n0.171437 0.756801 0.623033 S\n0.585363 0.756801 0.876967 S\n0.828563 0.243199 0.376967 S\n0.414637 0.243199 0.123033 S\n0.171437 0.414637 0.876967 S\n0.828563 0.585363 0.123033 S\n0.339350 0.517666 0.684482 O\n0.660650 0.482334 0.315518 O\n0.482334 0.821683 0.684482 O\n0.339350 0.821683 0.815518 O\n0.517666 0.178317 0.315518 O\n0.660650 0.178317 0.184482 O\n0.178317 0.660650 0.684482 O\n0.482334 0.660650 0.815518 O\n0.821683 0.339350 0.315518 O\n0.517666 0.339350 0.184482 O\n0.178317 0.517666 0.815518 O\n0.821683 0.482334 0.184482 O\n0.216030 0.498407 0.561374 O\n0.783970 0.501593 0.438626 O\n0.501593 0.717623 0.561374 O\n0.216030 0.717623 0.938626 O\n0.498407 0.282377 0.438626 O\n0.783970 0.282377 0.061374 O\n0.282377 0.783970 0.561374 O\n0.501593 0.783970 0.938626 O\n0.717623 0.216030 0.438626 O\n0.498407 0.216030 0.061374 O\n0.282377 0.498407 0.938626 O\n0.717623 0.501593 0.061374 O\n0.105735 0.314844 0.655119 O\n0.894265 0.685156 0.344881 O\n0.685156 0.790890 0.655119 O\n0.105735 0.790890 0.844881 O\n0.314844 0.209110 0.344881 O\n0.894265 0.209110 0.155119 O\n0.209110 0.894265 0.655119 O\n0.685156 0.894265 0.844881 O\n0.790890 0.105735 0.344881 O\n0.314844 0.105735 0.155119 O\n0.209110 0.314844 0.844881 O\n0.790890 0.685156 0.155119 O\n0.619490 0.134691 0.761404 O\n0.380510 0.865309 0.238596 O\n0.865309 0.484799 0.761404 O\n0.619490 0.484799 0.738596 O\n0.134691 0.515201 0.238596 O\n0.380510 0.515201 0.261404 O\n0.515201 0.380510 0.761404 O\n0.865309 0.380510 0.738596 O\n0.484799 0.619490 0.238596 O\n0.134691 0.619490 0.261404 O\n0.515201 0.134691 0.738596 O\n0.484799 0.865309 0.261404 O\n0.933470 0.092322 0.560875 O\n0.066530 0.907678 0.439125 O\n0.907678 0.841148 0.560875 O\n0.933470 0.841148 0.939125 O\n0.092322 0.158852 0.439125 O\n0.066530 0.158852 0.060875 O\n0.158852 0.066530 0.560875 O\n0.907678 0.066530 0.939125 O\n0.841148 0.933470 0.439125 O\n0.092322 0.933470 0.060875 O\n0.158852 0.092322 0.939125 O\n0.841148 0.907678 0.060875 O\n0.320487 0.349376 0.590321 O\n0.679513 0.650624 0.409679 O\n0.650624 0.971112 0.590321 O\n0.320487 0.971112 0.909679 O\n0.349376 0.028888 0.409679 O\n0.679513 0.028888 0.090321 O\n0.028888 0.679513 0.590321 O\n0.650624 0.679513 0.909679 O\n0.971112 0.320487 0.409679 O\n0.349376 0.320487 0.090321 O\n0.028888 0.349376 0.909679 O\n0.971112 0.650624 0.090321 O\n0.584493 0.204897 0.574547 O\n0.415507 0.795103 0.425453 O\n0.795103 0.379597 0.574547 O\n0.584493 0.379597 0.925453 O\n0.204897 0.620403 0.425453 O\n0.415507 0.620403 0.074547 O\n0.620403 0.415507 0.574547 O\n0.795103 0.415507 0.925453 O\n0.379597 0.584493 0.425453 O\n0.204897 0.584493 0.074547 O\n0.620403 0.204897 0.925453 O\n0.379597 0.795103 0.074547 O\n",
"nsites": 104,
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"elements": [
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"Fe",
"S",
"O"
],
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"density": 1.9673638022570796,
"density_atomic": 0.05818239951986949,
"volume": 1787.482139929338,
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"formula_full": "Al2 Fe6 S12 O84",
"formula_reduced": "AlFe3(SO7)6",
"formula_anonymous": "AB3C6D42",
"energy": -575.4008760099999,
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"updated_at": "2021-11-28T01:35:29.105000Z",
"spacegroup": 163
},
{
"id": "mp-1104698",
"created_at": "2022-09-04T14:40:52.139977Z",
"structure_string": "Eu9 Pt6\n1.0\n6.359105 -4.597415 0.000000\n6.359105 4.597415 0.000000\n3.035332 0.000000 7.236104\nEu Pt\n9 6\ndirect\n0.000000 0.000000 0.000000 Eu\n0.797827 0.797827 0.797827 Eu\n0.202173 0.202173 0.202173 Eu\n0.332557 0.604049 0.843572 Eu\n0.843572 0.332557 0.604049 Eu\n0.604049 0.843572 0.332557 Eu\n0.667443 0.395951 0.156428 Eu\n0.156428 0.667443 0.395951 Eu\n0.395951 0.156428 0.667443 Eu\n0.158204 0.956510 0.590267 Pt\n0.590267 0.158204 0.956510 Pt\n0.956510 0.590267 0.158204 Pt\n0.841796 0.043490 0.409733 Pt\n0.409733 0.841796 0.043490 Pt\n0.043490 0.409733 0.841796 Pt\n",
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],
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"energy": -141.97117971,
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"spacegroup": 148
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{
"id": "mp-1225171",
"created_at": "2022-09-04T14:42:43.904314Z",
"structure_string": "Mn8 Al12 Fe4 P12 O84\n1.0\n0.000000 0.011005 -6.977114\n15.539265 -0.005502 3.488557\n-0.000000 -13.036145 0.019922\nMn Al Fe P O\n8 12 4 12 84\ndirect\n0.459869 0.419736 0.750000 Mn\n0.126606 0.753214 0.750000 Mn\n0.291245 0.082490 0.750000 Mn\n0.960115 0.420228 0.750000 Mn\n0.624840 0.749680 0.750000 Mn\n0.206327 0.912654 0.250000 Mn\n0.875706 0.251411 0.250000 Mn\n0.540031 0.580064 0.250000 Mn\n0.002028 0.498488 0.502006 Al\n0.669533 0.833320 0.506474 Al\n0.338845 0.166582 0.507411 Al\n0.173112 0.835770 0.499798 Al\n0.839988 0.166958 0.492152 Al\n0.502827 0.499542 0.499078 Al\n0.996460 0.498488 0.997994 Al\n0.663788 0.833320 0.993526 Al\n0.327735 0.166582 0.992589 Al\n0.162659 0.835770 0.000202 Al\n0.826969 0.166958 0.007848 Al\n0.496714 0.499542 0.000922 Al\n0.709054 0.918107 0.250000 Fe\n0.375111 0.250221 0.250000 Fe\n0.042383 0.584766 0.250000 Fe\n0.791860 0.083720 0.750000 Fe\n0.712843 0.414974 0.169873 P\n0.374182 0.749220 0.168006 P\n0.035329 0.081716 0.169563 P\n0.963776 0.919063 0.828138 P\n0.621139 0.250870 0.829253 P\n0.290223 0.585538 0.830768 P\n0.795316 0.585538 0.669232 P\n0.455286 0.919063 0.671862 P\n0.129731 0.250870 0.670747 P\n0.875038 0.749220 0.331994 P\n0.546388 0.081716 0.330437 P\n0.202131 0.414974 0.330127 P\n0.100001 0.582645 0.892132 O\n0.774901 0.918248 0.889523 O\n0.438976 0.251030 0.894314 O\n0.186443 0.753484 0.106545 O\n0.850586 0.081435 0.105015 O\n0.526334 0.415587 0.106098 O\n0.698029 0.748609 0.402597 O\n0.364215 0.082249 0.398975 O\n0.022386 0.415609 0.396876 O\n0.616731 0.584398 0.599674 O\n0.276619 0.918472 0.603216 O\n0.944078 0.248173 0.602340 O\n0.550580 0.748609 0.097403 O\n0.218035 0.082249 0.101025 O\n0.893223 0.415609 0.103124 O\n0.467668 0.584398 0.900326 O\n0.141852 0.918472 0.896784 O\n0.804094 0.248173 0.897660 O\n0.982646 0.582645 0.607868 O\n0.643347 0.918248 0.610477 O\n0.312054 0.251030 0.605686 O\n0.067041 0.753484 0.393455 O\n0.730850 0.081435 0.394985 O\n0.389252 0.415587 0.393902 O\n0.836325 0.665098 0.265830 O\n0.502680 0.997793 0.264411 O\n0.158309 0.330478 0.261965 O\n0.835866 0.669324 0.735851 O\n0.494699 0.003553 0.739567 O\n0.164711 0.334391 0.737070 O\n0.669679 0.334391 0.762930 O\n0.333458 0.669324 0.764149 O\n0.008855 0.003553 0.760433 O\n0.995112 0.997793 0.235589 O\n0.672168 0.330478 0.238035 O\n0.328774 0.665098 0.234170 O\n0.739691 0.473551 0.476206 O\n0.410727 0.811564 0.475477 O\n0.079989 0.143475 0.476113 O\n0.932268 0.855091 0.530235 O\n0.602653 0.189974 0.521293 O\n0.264770 0.522905 0.526866 O\n0.758134 0.522905 0.973134 O\n0.422822 0.855091 0.969765 O\n0.087321 0.189974 0.978707 O\n0.900836 0.811564 0.024523 O\n0.563486 0.143475 0.023887 O\n0.233861 0.473551 0.023794 O\n0.755046 0.496310 0.242341 O\n0.422898 0.830233 0.240563 O\n0.078476 0.164083 0.241067 O\n0.924870 0.837470 0.756197 O\n0.580497 0.168514 0.757570 O\n0.252797 0.504183 0.758132 O\n0.751387 0.504183 0.741868 O\n0.412601 0.837470 0.743803 O\n0.088016 0.168514 0.742430 O\n0.907336 0.830233 0.259437 O\n0.585606 0.164083 0.258933 O\n0.241265 0.496310 0.257659 O\n0.026877 0.579960 0.101652 O\n0.695817 0.910557 0.101341 O\n0.365831 0.241809 0.102597 O\n0.112792 0.751484 0.896701 O\n0.789572 0.092002 0.897749 O\n0.462678 0.423046 0.885529 O\n0.619302 0.753710 0.616035 O\n0.296604 0.089786 0.622669 O\n0.946981 0.416196 0.604558 O\n0.534943 0.577119 0.385545 O\n0.195462 0.917341 0.395299 O\n0.874141 0.243874 0.377456 O\n0.634408 0.753710 0.883965 O\n0.293183 0.089786 0.877331 O\n0.969214 0.416196 0.895442 O\n0.542178 0.577119 0.114455 O\n0.221878 0.917341 0.104701 O\n0.869733 0.243874 0.122544 O\n0.053084 0.579960 0.398348 O\n0.714739 0.910557 0.398659 O\n0.375978 0.241809 0.397403 O\n0.138692 0.751484 0.603299 O\n0.802431 0.092002 0.602251 O\n0.460367 0.423046 0.614471 O\n",
"nsites": 120,
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"elements": [
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"Al",
"Fe",
"P",
"O"
],
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"density": 3.1748838381576245,
"density_atomic": 0.0849037394343768,
"volume": 1413.365309931367,
"volume_molar": 7.092904034756431,
"formula_full": "Mn8 Al12 Fe4 P12 O84",
"formula_reduced": "Mn2Al3Fe(PO7)3",
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"energy": -869.86471164,
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"spacegroup": 5
},
{
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{
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O\n0.456796 0.429516 0.369240 O\n0.111020 0.483982 0.228239 O\n0.611020 0.016018 0.771761 O\n0.888980 0.983982 0.271761 O\n0.388980 0.516018 0.728239 O\n0.888980 0.516018 0.771761 O\n0.388980 0.983982 0.228239 O\n0.111020 0.016018 0.728239 O\n0.611020 0.483982 0.271761 O\n0.233774 0.205383 0.272095 O\n0.733774 0.294617 0.727905 O\n0.766226 0.705383 0.227905 O\n0.266226 0.794617 0.772095 O\n0.766226 0.794617 0.727905 O\n0.266226 0.705383 0.272095 O\n0.233774 0.294617 0.772095 O\n0.733774 0.205383 0.227905 O\n0.911407 0.395987 0.688871 O\n0.411407 0.104013 0.311129 O\n0.088593 0.895987 0.811129 O\n0.588593 0.604013 0.188871 O\n0.088593 0.604013 0.311129 O\n0.588593 0.895987 0.688871 O\n0.911407 0.104013 0.188871 O\n0.411407 0.395987 0.811129 O\n0.288132 0.518046 0.163219 O\n0.788132 0.981954 0.836781 O\n0.711868 0.018046 0.336781 O\n0.211868 0.481954 0.663219 O\n0.711868 0.481954 0.836781 O\n0.211868 0.018046 0.163219 O\n0.288132 0.981954 0.663219 O\n0.788132 0.518046 0.336781 O\n0.742370 0.108434 0.441520 O\n0.242370 0.391566 0.558480 O\n0.257630 0.608434 0.058480 O\n0.757630 0.891566 0.941520 O\n0.257630 0.891566 0.558480 O\n0.757630 0.608434 0.441520 O\n0.742370 0.391566 0.941520 O\n0.242370 0.108434 0.058480 O\n0.838297 0.206566 0.269410 O\n0.338297 0.293434 0.730590 O\n0.161703 0.706566 0.230590 O\n0.661703 0.793434 0.769410 O\n0.161703 0.793434 0.730590 O\n0.661703 0.706566 0.269410 O\n0.838297 0.293434 0.769410 O\n0.338297 0.206566 0.230590 O\n",
"nsites": 176,
"nelements": 3,
"elements": [
"Mg",
"B",
"O"
],
"chemical_system": "B-Mg-O",
"density": 2.083044098150938,
"density_atomic": 0.08384214004019909,
"volume": 2099.183058967898,
"volume_molar": 7.182713558018217,
"formula_full": "Mg8 B48 O120",
"formula_reduced": "Mg(B2O5)3",
"formula_anonymous": "AB6C15",
"energy": -1197.10251005,
"energy_per_atom": -6.801718807102273,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1177.78251005,
"band_gap": 0.3073,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 63.8872008,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:36.193000Z",
"spacegroup": 61
}
]
}