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{
"id": "mp-1213015",
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"structure_string": "Dy4 Mn4 Cr4 O20\n1.0\n0.000000 0.000000 5.835306\n7.239857 0.000000 0.000000\n0.000000 8.655889 0.000000\nDy Mn Cr O\n4 4 4 20\ndirect\n0.500000 0.362905 0.326397 Dy\n0.500000 0.637095 0.673603 Dy\n0.500000 0.137095 0.826397 Dy\n0.500000 0.862905 0.173603 Dy\n0.000000 0.092300 0.150028 Mn\n0.000000 0.907700 0.849972 Mn\n0.000000 0.407700 0.650028 Mn\n0.000000 0.592300 0.349972 Mn\n0.248878 0.000000 0.500000 Cr\n0.751122 0.000000 0.500000 Cr\n0.751122 0.500000 0.000000 Cr\n0.248878 0.500000 0.000000 Cr\n0.500000 0.330457 0.054307 O\n0.500000 0.669543 0.945693 O\n0.500000 0.169543 0.554307 O\n0.500000 0.830457 0.445693 O\n0.259702 0.107492 0.289119 O\n0.740298 0.892508 0.710881 O\n0.259702 0.892508 0.710881 O\n0.740298 0.392508 0.789119 O\n0.740298 0.107492 0.289119 O\n0.259702 0.607492 0.210881 O\n0.740298 0.607492 0.210881 O\n0.259702 0.392508 0.789119 O\n0.224692 0.000000 0.000000 O\n0.775308 0.000000 0.000000 O\n0.775308 0.500000 0.500000 O\n0.224692 0.500000 0.500000 O\n0.000000 0.352248 0.077682 O\n0.000000 0.647752 0.922318 O\n0.000000 0.147752 0.577682 O\n0.000000 0.852248 0.422318 O\n",
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},
{
"id": "mp-1042107",
"created_at": "2022-09-04T14:39:48.943673Z",
"structure_string": "Al2 W6 O16\n1.0\n5.241060 0.000000 0.000000\n-0.074735 5.612700 0.000000\n-0.033609 -0.015360 9.323157\nAl W O\n2 6 16\ndirect\n0.251924 0.334652 0.751199 Al\n0.748076 0.665348 0.248801 Al\n0.759541 0.637764 0.749258 W\n0.240459 0.362236 0.250742 W\n0.244679 0.845241 0.501496 W\n0.256729 0.837508 0.995616 W\n0.755321 0.154759 0.498504 W\n0.743271 0.162492 0.004384 W\n0.412758 0.602573 0.858643 O\n0.083702 0.597028 0.638881 O\n0.587242 0.397427 0.141357 O\n0.916298 0.402972 0.361119 O\n0.405399 0.125490 0.384273 O\n0.103511 0.129775 0.115991 O\n0.594601 0.874510 0.615727 O\n0.896489 0.870225 0.884009 O\n0.933777 0.370764 0.857179 O\n0.573234 0.379054 0.642360 O\n0.066223 0.629236 0.142821 O\n0.426766 0.620946 0.357640 O\n0.403800 0.118987 0.881835 O\n0.596200 0.881013 0.118165 O\n0.097565 0.114509 0.621401 O\n0.902435 0.885491 0.378599 O\n",
"nsites": 24,
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"elements": [
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"W",
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],
"chemical_system": "Al-O-W",
"density": 8.555301032183017,
"density_atomic": 0.08750991917649154,
"volume": 274.25462422832754,
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"formula_full": "Al2 W6 O16",
"formula_reduced": "AlW3O8",
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"energy": -219.66168027000003,
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"spacegroup": 2
},
{
"id": "mp-1079886",
"created_at": "2022-09-04T14:41:27.211870Z",
"structure_string": "Eu2 B4 C4\n1.0\n3.818646 0.000000 0.000000\n0.000000 3.818646 0.000000\n0.000000 0.000000 7.836506\nEu B C\n2 4 4\ndirect\n0.000000 0.000000 0.750000 Eu\n0.000000 0.000000 0.250000 Eu\n0.218966 0.500000 0.000000 B\n0.781034 0.500000 0.000000 B\n0.500000 0.218966 0.500000 B\n0.500000 0.781034 0.500000 B\n0.500000 0.184590 0.000000 C\n0.500000 0.815410 0.000000 C\n0.815410 0.500000 0.500000 C\n0.184590 0.500000 0.500000 C\n",
"nsites": 10,
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"elements": [
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"B",
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],
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"density": 5.743029234485994,
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"volume": 114.27237931468449,
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"formula_full": "Eu2 B4 C4",
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"formula_anonymous": "AB2C2",
"energy": -86.41976549999998,
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"spacegroup": 131
},
{
"id": "mp-1216874",
"created_at": "2022-09-04T14:41:55.180278Z",
"structure_string": "V2 Cu2 Bi1 O8\n1.0\n0.009443 -0.000933 3.109469\n-4.942657 4.851095 1.538088\n-4.928388 -4.827872 -1.568354\nV Cu Bi O\n2 2 1 8\ndirect\n0.348091 0.487471 0.185977 V\n0.167879 0.188250 0.528050 V\n0.644503 0.523222 0.812821 Cu\n0.832864 0.812944 0.481769 Cu\n0.953649 0.999000 0.004279 Bi\n0.844085 0.344540 0.042330 O\n0.142705 0.664223 0.966649 O\n0.804626 0.045591 0.659339 O\n0.186103 0.958105 0.341710 O\n0.456120 0.706505 0.617712 O\n0.539579 0.288347 0.371800 O\n0.838099 0.610580 0.289340 O\n0.168186 0.371222 0.698225 O\n",
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"elements": [
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"O"
],
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"density": 6.326215318274462,
"density_atomic": 0.08751040617192991,
"volume": 148.55376141734692,
"volume_molar": 6.881628166790156,
"formula_full": "V2 Cu2 Bi1 O8",
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"energy": -91.25666172,
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"updated_at": "2021-11-28T01:35:28.661000Z",
"spacegroup": 1
},
{
"id": "mp-697226",
"created_at": "2022-09-04T14:45:20.809789Z",
"structure_string": "Ca4 Mn14 Si20 H24 O70\n1.0\n8.976447 0.000000 0.000000\n0.852415 8.994037 0.000000\n2.169523 1.031904 18.683298\nCa Mn Si H O\n4 14 20 24 70\ndirect\n0.288458 0.100229 0.119234 Ca\n0.288786 0.100786 0.620046 Ca\n0.711542 0.899771 0.880766 Ca\n0.711214 0.899214 0.379954 Ca\n0.000454 0.001580 0.750405 Mn\n0.030481 0.664178 0.825337 Mn\n0.999546 0.998420 0.249595 Mn\n0.032453 0.663481 0.324747 Mn\n0.352356 0.439975 0.802615 Mn\n0.325981 0.775041 0.210462 Mn\n0.351930 0.439522 0.302291 Mn\n0.326640 0.775815 0.711573 Mn\n0.674019 0.224959 0.789538 Mn\n0.647644 0.560025 0.197385 Mn\n0.673360 0.224185 0.288427 Mn\n0.648070 0.560478 0.697709 Mn\n0.969519 0.335822 0.174663 Mn\n0.967547 0.336519 0.675253 Mn\n0.036214 0.282810 0.845577 Si\n0.037043 0.279510 0.342955 Si\n0.322251 0.080830 0.807168 Si\n0.245861 0.734227 0.051009 Si\n0.321978 0.079490 0.307107 Si\n0.359342 0.772988 0.886518 Si\n0.343446 0.444236 0.127122 Si\n0.247703 0.734371 0.551504 Si\n0.359232 0.773073 0.386438 Si\n0.345590 0.444138 0.628159 Si\n0.656554 0.555764 0.872878 Si\n0.640658 0.227012 0.113482 Si\n0.754139 0.265773 0.948991 Si\n0.654410 0.555862 0.371841 Si\n0.640768 0.226927 0.613562 Si\n0.677749 0.919170 0.192832 Si\n0.752297 0.265629 0.448496 Si\n0.678022 0.920510 0.692893 Si\n0.963786 0.717190 0.154423 Si\n0.962957 0.720490 0.657045 Si\n0.034277 0.933415 0.888594 H\n0.017740 0.651464 0.478669 H\n0.024646 0.490922 0.557238 H\n0.034421 0.937509 0.387477 H\n0.229103 0.456390 0.940714 H\n0.312399 0.044349 0.963982 H\n0.321511 0.217011 0.964969 H\n0.229862 0.468068 0.437781 H\n0.312955 0.045546 0.464027 H\n0.398308 0.454551 0.953226 H\n0.323399 0.218515 0.464833 H\n0.400140 0.451703 0.451752 H\n0.601692 0.545449 0.046774 H\n0.678489 0.782989 0.035031 H\n0.599860 0.548297 0.548248 H\n0.687601 0.955651 0.036018 H\n0.770897 0.543610 0.059286 H\n0.676601 0.781485 0.535167 H\n0.687045 0.954454 0.535973 H\n0.770138 0.531932 0.562219 H\n0.965723 0.066585 0.111406 H\n0.965579 0.062491 0.612523 H\n0.975354 0.509078 0.442762 H\n0.982260 0.348536 0.521331 H\n0.024450 0.108867 0.144281 O\n0.113490 0.438490 0.826283 O\n0.171099 0.147638 0.858041 O\n0.067063 0.712137 0.076079 O\n0.026380 0.105612 0.644201 O\n0.061207 0.762774 0.217211 O\n0.052237 0.580010 0.441779 O\n0.114698 0.432011 0.318937 O\n0.169306 0.144053 0.358453 O\n0.197358 0.353638 0.144937 O\n0.066494 0.706912 0.576807 O\n0.065057 0.766384 0.717449 O\n0.280849 0.691966 0.827888 O\n0.263524 0.006191 0.239476 O\n0.256780 0.785989 0.964587 O\n0.319655 0.124467 0.995557 O\n0.329081 0.408310 0.926258 O\n0.200024 0.353627 0.647463 O\n0.337529 0.564876 0.056382 O\n0.434469 0.211224 0.786808 O\n0.310640 0.846443 0.100249 O\n0.283646 0.693580 0.326567 O\n0.264335 0.006452 0.739655 O\n0.257634 0.788374 0.465368 O\n0.317067 0.126319 0.495724 O\n0.401724 0.944656 0.859712 O\n0.327165 0.408240 0.425958 O\n0.396852 0.530424 0.192760 O\n0.336699 0.564867 0.557317 O\n0.433818 0.210102 0.287102 O\n0.477102 0.313577 0.097998 O\n0.308857 0.847077 0.601084 O\n0.522898 0.686423 0.902002 O\n0.402591 0.944664 0.360029 O\n0.603148 0.469576 0.807240 O\n0.398495 0.531550 0.693377 O\n0.598276 0.055344 0.140288 O\n0.478524 0.315046 0.597049 O\n0.689360 0.153557 0.899751 O\n0.521476 0.684954 0.402951 O\n0.565531 0.788776 0.213192 O\n0.662471 0.435124 0.943618 O\n0.601506 0.468450 0.306623 O\n0.670919 0.591690 0.073742 O\n0.597409 0.055336 0.639971 O\n0.680345 0.875533 0.004443 O\n0.743220 0.214011 0.035413 O\n0.736476 0.993809 0.760524 O\n0.719151 0.308034 0.172112 O\n0.691143 0.152923 0.398916 O\n0.566182 0.789898 0.712898 O\n0.663301 0.435133 0.442683 O\n0.802642 0.646362 0.855063 O\n0.672835 0.591760 0.574042 O\n0.682933 0.873681 0.504276 O\n0.742366 0.211626 0.534632 O\n0.735665 0.993548 0.260345 O\n0.716354 0.306420 0.673433 O\n0.938793 0.237226 0.782789 O\n0.932937 0.287863 0.923921 O\n0.799976 0.646373 0.352537 O\n0.828901 0.852362 0.141959 O\n0.886510 0.561510 0.173717 O\n0.934943 0.233616 0.282551 O\n0.975550 0.891133 0.855719 O\n0.933506 0.293088 0.423193 O\n0.830694 0.855947 0.641547 O\n0.885302 0.567989 0.681063 O\n0.947763 0.419990 0.558221 O\n0.973620 0.894388 0.355799 O\n",
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"volume": 1508.3866559906294,
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"formula_full": "Ca4 Mn14 Si20 H24 O70",
"formula_reduced": "Ca2Mn7Si10H12O35",
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"energy": -1001.21476078,
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},
{
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"structure_string": "Sc8 C12\n1.0\n-3.851556 3.851556 3.851556\n3.851556 -3.851556 3.851556\n3.851556 3.851556 -3.851556\nSc C\n8 12\ndirect\n0.500000 0.000000 0.599781 Sc\n0.099781 0.500000 0.000000 Sc\n0.400219 0.400219 0.400219 Sc\n0.000000 0.099781 0.500000 Sc\n0.900219 0.900219 0.900219 Sc\n0.000000 0.599781 0.500000 Sc\n0.599781 0.500000 0.000000 Sc\n0.500000 0.000000 0.099781 Sc\n0.788313 0.250000 0.038313 C\n0.961687 0.250000 0.211687 C\n0.750000 0.288313 0.538313 C\n0.211687 0.961687 0.250000 C\n0.250000 0.211687 0.961687 C\n0.288313 0.538313 0.750000 C\n0.711687 0.750000 0.461687 C\n0.038313 0.788313 0.250000 C\n0.538313 0.750000 0.288313 C\n0.750000 0.461687 0.711687 C\n0.250000 0.038313 0.788313 C\n0.461687 0.711687 0.750000 C\n",
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{
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"structure_string": "Nb2 C2\n1.0\n1.568087 -2.716006 0.000000\n1.568087 2.716006 0.000000\n0.000000 0.000000 5.366184\nNb C\n2 2\ndirect\n0.333333 0.666667 0.250000 Nb\n0.666667 0.333333 0.750000 Nb\n0.000000 0.000000 0.500000 C\n0.000000 0.000000 0.000000 C\n",
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{
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"created_at": "2022-09-04T14:48:27.790389Z",
"structure_string": "Cu8 P4 H4 O20\n1.0\n-0.006993 0.000000 5.945762\n8.121698 0.000000 -0.009723\n0.000000 8.518928 0.000000\nCu P H O\n8 4 4 20\ndirect\n0.251382 0.500167 0.002856 Cu\n0.751382 0.000167 0.497144 Cu\n0.748618 0.499833 0.997144 Cu\n0.248618 0.999833 0.502856 Cu\n0.988001 0.861517 0.874006 Cu\n0.488001 0.361517 0.625994 Cu\n0.011999 0.138483 0.125994 Cu\n0.511999 0.638483 0.374006 Cu\n0.494520 0.731513 0.751510 P\n0.994520 0.231513 0.748490 P\n0.505480 0.268487 0.248490 P\n0.005480 0.768487 0.251510 P\n0.010790 0.579887 0.793252 H\n0.510790 0.079887 0.706748 H\n0.989210 0.420113 0.206748 H\n0.489210 0.920113 0.293252 H\n0.499268 0.633123 0.910931 O\n0.999268 0.133123 0.589069 O\n0.500732 0.366877 0.089069 O\n0.000732 0.866877 0.410931 O\n0.292469 0.849542 0.747528 O\n0.792469 0.349542 0.752472 O\n0.707531 0.150458 0.252472 O\n0.207531 0.650458 0.247528 O\n0.471688 0.601860 0.616412 O\n0.971688 0.101860 0.883588 O\n0.528312 0.398140 0.383588 O\n0.028312 0.898140 0.116412 O\n0.003715 0.625353 0.900418 O\n0.503715 0.125353 0.599582 O\n0.996285 0.374647 0.099582 O\n0.496285 0.874647 0.400418 O\n0.715040 0.830733 0.732521 O\n0.215040 0.330733 0.767479 O\n0.284960 0.169267 0.267479 O\n0.784960 0.669267 0.232521 O\n",
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"structure_string": "Na3 Li3 Fe2 P2 C2 O14\n1.0\n5.057374 0.000000 0.000000\n0.070527 6.785290 0.000000\n0.427685 0.124178 8.657767\nNa Li Fe P C O\n3 3 2 2 2 14\ndirect\n0.746978 0.995413 0.738893 Na\n0.747085 0.502719 0.739083 Na\n0.254472 0.499805 0.258478 Na\n0.241159 0.763043 0.908090 Li\n0.243651 0.022167 0.277679 Li\n0.753425 0.232811 0.095580 Li\n0.226674 0.248496 0.648962 Fe\n0.784634 0.757873 0.345667 Fe\n0.292203 0.754726 0.589676 P\n0.718678 0.247479 0.402731 P\n0.274738 0.238428 0.957733 C\n0.710881 0.753196 0.048682 C\n0.637624 0.746025 0.908524 O\n0.028598 0.244177 0.921757 O\n0.459181 0.248750 0.846550 O\n0.212036 0.930014 0.697644 O\n0.207214 0.566041 0.682137 O\n0.599606 0.751871 0.561135 O\n0.844136 0.250944 0.562519 O\n0.166248 0.772064 0.430351 O\n0.411593 0.224086 0.430447 O\n0.776007 0.437077 0.305261 O\n0.829816 0.074662 0.301585 O\n0.529554 0.767203 0.160644 O\n0.959184 0.747722 0.081274 O\n0.344627 0.223209 0.098919 O\n",
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