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{
"id": "mp-1219539",
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"structure_string": "Re3 Rh1\n1.0\n1.389460 -2.406615 0.000000\n1.389460 2.406615 0.000000\n0.000000 0.000000 8.865618\nRe Rh\n3 1\ndirect\n0.666667 0.333333 0.500000 Re\n0.333333 0.666667 0.248954 Re\n0.333333 0.666667 0.751046 Re\n0.666667 0.333333 0.000000 Rh\n",
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{
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"structure_string": "Mg3 V6 Cd2 Cu3 Pb1 O24\n1.0\n-0.035183 0.018705 -7.095301\n-5.735843 -6.480546 2.480445\n-5.760870 6.489508 2.445625\nMg V Cd Cu Pb O\n3 6 2 3 1 24\ndirect\n0.130970 0.056977 0.380093 Mg\n0.622257 0.374405 0.054702 Mg\n0.879508 0.944852 0.628300 Mg\n0.874146 0.654499 0.875653 V\n0.628575 0.123967 0.345824 V\n0.129324 0.348126 0.123524 V\n0.367900 0.870381 0.656030 V\n0.748333 0.717457 0.280824 V\n0.252269 0.283432 0.722710 V\n0.250295 0.746222 0.253575 Cd\n0.749313 0.264304 0.734966 Cd\n0.250597 0.486623 0.512230 Cu\n0.750316 0.514615 0.485836 Cu\n0.358702 0.613144 0.936504 Cu\n0.747393 0.982115 0.006628 Pb\n0.107981 0.655993 0.001443 O\n0.389001 0.002693 0.346969 O\n0.884879 0.330785 0.002135 O\n0.612838 0.996329 0.671499 O\n0.687865 0.593847 0.969218 O\n0.824035 0.035453 0.404987 O\n0.324512 0.409059 0.028844 O\n0.175509 0.961953 0.598069 O\n0.755480 0.734282 0.478287 O\n0.740748 0.519696 0.266165 O\n0.241217 0.270712 0.523767 O\n0.266544 0.486801 0.731784 O\n0.881095 0.841429 0.829299 O\n0.617260 0.173717 0.162400 O\n0.108638 0.165636 0.179363 O\n0.391974 0.812477 0.840323 O\n0.966794 0.838214 0.245808 O\n0.532881 0.754150 0.160606 O\n0.026354 0.169758 0.748928 O\n0.474322 0.251576 0.832775 O\n0.811935 0.522430 0.706289 O\n0.689824 0.292824 0.475734 O\n0.193545 0.480588 0.290763 O\n0.304873 0.707201 0.518428 O\n",
"nsites": 39,
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"elements": [
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],
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"formula_full": "Mg3 V6 Cd2 Cu3 Pb1 O24",
"formula_reduced": "Mg3V6Cd2Cu3PbO24",
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"energy": -280.04676441,
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"updated_at": "2021-11-28T01:36:48.804000Z",
"spacegroup": 1
},
{
"id": "mp-20612",
"created_at": "2022-09-04T14:45:00.751155Z",
"structure_string": "Na2 Mn2 As2\n1.0\n4.132778 0.000000 0.000000\n0.000000 4.132778 0.000000\n0.000000 0.000000 7.002112\nNa Mn As\n2 2 2\ndirect\n0.500000 0.000000 0.643108 Na\n0.000000 0.500000 0.356892 Na\n0.500000 0.500000 0.000000 Mn\n0.000000 0.000000 0.000000 Mn\n0.500000 0.000000 0.204015 As\n0.000000 0.500000 0.795985 As\n",
"nsites": 6,
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"elements": [
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],
"chemical_system": "As-Mn-Na",
"density": 4.244530561695633,
"density_atomic": 0.05016930021987851,
"volume": 119.59505063263028,
"volume_molar": 12.00363715181711,
"formula_full": "Na2 Mn2 As2",
"formula_reduced": "NaMnAs",
"formula_anonymous": "ABC",
"energy": -31.9523552,
"energy_per_atom": -5.325392533333333,
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"updated_at": "2021-11-28T01:36:51.598000Z",
"spacegroup": 129
},
{
"id": "mp-771974",
"created_at": "2022-09-04T14:45:00.660235Z",
"structure_string": "Na12 Cr4 B4 As4 O28\n1.0\n0.085527 6.745267 5.362034\n0.085788 -6.745166 5.361909\n9.026643 -0.000225 -5.187273\nNa Cr B As O\n12 4 4 4 28\ndirect\n0.540211 0.290215 0.072514 Na\n0.040191 0.790190 0.072511 Na\n0.959809 0.209812 0.927509 Na\n0.459817 0.709821 0.927504 Na\n0.246562 0.246128 0.244067 Na\n0.746519 0.746088 0.244018 Na\n0.496118 0.996550 0.244049 Na\n0.996139 0.496539 0.244055 Na\n0.003887 0.503470 0.755969 Na\n0.503874 0.003475 0.755964 Na\n0.253454 0.253893 0.755962 Na\n0.753475 0.753892 0.755972 Na\n0.429765 0.679788 0.328262 Cr\n0.070272 0.820212 0.671753 Cr\n0.929727 0.179771 0.328196 Cr\n0.570255 0.320226 0.671799 Cr\n0.769740 0.019733 0.064392 B\n0.269753 0.519758 0.064420 B\n0.730234 0.480225 0.935568 B\n0.230263 0.980258 0.935594 B\n0.694349 0.444342 0.424148 As\n0.194330 0.944337 0.424137 As\n0.805656 0.055661 0.575855 As\n0.305655 0.555654 0.575864 As\n0.320307 0.070310 0.081069 O\n0.820198 0.570154 0.081074 O\n0.179731 0.429732 0.918908 O\n0.679772 0.929767 0.918859 O\n0.919909 0.169916 0.130440 O\n0.419891 0.669930 0.130439 O\n0.580066 0.330065 0.869527 O\n0.080120 0.830080 0.869577 O\n0.726267 0.976273 0.172610 O\n0.226282 0.476283 0.172622 O\n0.773745 0.523745 0.827397 O\n0.273723 0.023719 0.827381 O\n0.556835 0.306840 0.466411 O\n0.056820 0.806820 0.466404 O\n0.943169 0.193172 0.533598 O\n0.443174 0.693169 0.533599 O\n0.647500 0.897501 0.415697 O\n0.147483 0.397488 0.415716 O\n0.852503 0.602501 0.584311 O\n0.352485 0.102521 0.584292 O\n0.576509 0.523174 0.310031 O\n0.076473 0.023124 0.310007 O\n0.773166 0.326516 0.310014 O\n0.273173 0.826546 0.309990 O\n0.726813 0.173477 0.689968 O\n0.226845 0.673473 0.690025 O\n0.923490 0.976829 0.689975 O\n0.423494 0.476839 0.689976 O\n",
"nsites": 52,
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"B",
"As",
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],
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"density": 3.2124569870659916,
"density_atomic": 0.07891470747163527,
"volume": 658.9392733755064,
"volume_molar": 7.6312020318450395,
"formula_full": "Na12 Cr4 B4 As4 O28",
"formula_reduced": "Na3CrBAsO7",
"formula_anonymous": "ABCD3E7",
"energy": -355.72912892,
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"updated_at": "2021-11-28T01:36:50.327000Z",
"spacegroup": 11
},
{
"id": "mp-10670",
"created_at": "2022-09-04T14:45:00.684049Z",
"structure_string": "Ca3 Al2 Ge2\n1.0\n-2.063373 2.282004 9.332702\n2.063373 -2.282004 9.332702\n2.063373 2.282004 -9.332702\nCa Al Ge\n3 2 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.185673 0.685673 0.500000 Ca\n0.814327 0.314327 0.500000 Ca\n0.431886 0.431886 0.000000 Al\n0.568114 0.568114 0.000000 Al\n0.353906 0.853906 0.500000 Ge\n0.646094 0.146094 0.500000 Ge\n",
"nsites": 7,
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"elements": [
"Ca",
"Al",
"Ge"
],
"chemical_system": "Al-Ca-Ge",
"density": 3.018055801660873,
"density_atomic": 0.03982323213075944,
"volume": 175.77679222559146,
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"formula_full": "Ca3 Al2 Ge2",
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"updated_at": "2021-11-28T01:36:48.865000Z",
"spacegroup": 71
},
{
"id": "mp-637206",
"created_at": "2022-09-04T14:45:00.687146Z",
"structure_string": "Al4 Bi4 Se4 Cl16\n1.0\n-6.127248 6.127248 5.710332\n6.127248 -6.127248 5.710332\n6.127248 6.127248 -5.710332\nAl Bi Se Cl\n4 4 4 16\ndirect\n0.713330 0.588037 0.730127 Al\n0.411963 0.142090 0.125293 Al\n0.857910 0.983203 0.269873 Al\n0.016797 0.286670 0.874707 Al\n0.526909 0.930020 0.715537 Bi\n0.214482 0.811372 0.284463 Bi\n0.069980 0.785518 0.596889 Bi\n0.188628 0.473091 0.403111 Bi\n0.324243 0.025870 0.591056 Se\n0.266814 0.675757 0.701627 Se\n0.434814 0.733186 0.408944 Se\n0.974130 0.565186 0.298373 Se\n0.777344 0.187718 0.691520 Cl\n0.496198 0.085824 0.308480 Cl\n0.076764 0.032947 0.258547 Cl\n0.454617 0.435279 0.618099 Cl\n0.648128 0.864473 0.053452 Cl\n0.774400 0.818217 0.741453 Cl\n0.967053 0.225600 0.043818 Cl\n0.812282 0.503802 0.589626 Cl\n0.405324 0.351872 0.216345 Cl\n0.564721 0.182820 0.019338 Cl\n0.811021 0.594676 0.946548 Cl\n0.181783 0.923236 0.956182 Cl\n0.817180 0.836518 0.381901 Cl\n0.914176 0.222656 0.410374 Cl\n0.135527 0.188979 0.783655 Cl\n0.163482 0.545383 0.980662 Cl\n",
"nsites": 28,
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"elements": [
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],
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"formula_full": "Al4 Bi4 Se4 Cl16",
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},
{
"id": "mp-1196548",
"created_at": "2022-09-04T14:45:00.752279Z",
"structure_string": "H36 C32 N4 O36\n1.0\n3.079714 14.297647 0.000000\n-3.079714 14.297647 0.000000\n0.000000 6.808713 12.194166\nH C N O\n36 32 4 36\ndirect\n0.327400 0.852002 0.881276 H\n0.147998 0.672600 0.618724 H\n0.672600 0.147998 0.118724 H\n0.852002 0.327400 0.381276 H\n0.005693 0.387106 0.886030 H\n0.612894 0.994307 0.613970 H\n0.994307 0.612894 0.113970 H\n0.387106 0.005693 0.386030 H\n0.672144 0.265476 0.886391 H\n0.734524 0.327856 0.613609 H\n0.327856 0.734524 0.113609 H\n0.265476 0.672144 0.386391 H\n0.115979 0.581778 0.887581 H\n0.418222 0.884021 0.612419 H\n0.884021 0.418222 0.112419 H\n0.581778 0.115979 0.387581 H\n0.121509 0.461906 0.901005 H\n0.538094 0.878491 0.598995 H\n0.878491 0.538094 0.098995 H\n0.461906 0.121509 0.401005 H\n0.775771 0.398830 0.799700 H\n0.601170 0.224229 0.700300 H\n0.224229 0.601170 0.200300 H\n0.398830 0.775771 0.299700 H\n0.981539 0.303575 0.753810 H\n0.696425 0.018461 0.746190 H\n0.018461 0.696425 0.246190 H\n0.303575 0.981539 0.253810 H\n0.953397 0.261613 0.686865 H\n0.738387 0.046603 0.813135 H\n0.046603 0.738387 0.313135 H\n0.261613 0.953397 0.186865 H\n0.759033 0.527187 0.681507 H\n0.472813 0.240967 0.818493 H\n0.240967 0.472813 0.318493 H\n0.527187 0.759033 0.181507 H\n0.619729 0.738474 0.882393 C\n0.261526 0.380271 0.617607 C\n0.380271 0.261526 0.117607 C\n0.738474 0.619729 0.382393 C\n0.379665 0.939197 0.884155 C\n0.060803 0.620335 0.615845 C\n0.620335 0.060803 0.115845 C\n0.939197 0.379665 0.384155 C\n0.334116 0.075849 0.885161 C\n0.924151 0.665884 0.614839 C\n0.665884 0.924151 0.114839 C\n0.075849 0.334116 0.385161 C\n0.574954 0.881709 0.879702 C\n0.118291 0.425046 0.620298 C\n0.425046 0.118291 0.120298 C\n0.881709 0.574954 0.379702 C\n0.346313 0.575845 0.890493 C\n0.424155 0.653687 0.609507 C\n0.653687 0.424155 0.109507 C\n0.575845 0.346313 0.390493 C\n0.109995 0.768869 0.890629 C\n0.231131 0.890005 0.609371 C\n0.890005 0.231131 0.109371 C\n0.768869 0.109995 0.390629 C\n0.061479 0.913739 0.889023 C\n0.086261 0.938521 0.610977 C\n0.938521 0.086261 0.110977 C\n0.913739 0.061479 0.389023 C\n0.303504 0.713334 0.888584 C\n0.286666 0.696496 0.611416 C\n0.696496 0.286666 0.111416 C\n0.713334 0.303504 0.388584 C\n0.867339 0.372483 0.730376 N\n0.627517 0.132661 0.769624 N\n0.132661 0.627517 0.269624 N\n0.372483 0.867339 0.230376 N\n0.792086 0.534367 0.880286 O\n0.465633 0.207914 0.619714 O\n0.207914 0.465633 0.119714 O\n0.534367 0.792086 0.380286 O\n0.247509 0.990773 0.881757 O\n0.009227 0.752491 0.618243 O\n0.752491 0.009227 0.118243 O\n0.990773 0.247509 0.381757 O\n0.155367 0.288144 0.886311 O\n0.711856 0.844633 0.613689 O\n0.844633 0.711856 0.113689 O\n0.288144 0.155367 0.386311 O\n0.694039 0.846050 0.870476 O\n0.153950 0.305961 0.629524 O\n0.305961 0.153950 0.129524 O\n0.846050 0.694039 0.370476 O\n0.522250 0.365493 0.886137 O\n0.634507 0.477750 0.613863 O\n0.477750 0.634507 0.113863 O\n0.365493 0.522250 0.386137 O\n0.994938 0.804810 0.886887 O\n0.195190 0.005062 0.613113 O\n0.005062 0.195190 0.113113 O\n0.804810 0.994938 0.386887 O\n0.426109 0.674718 0.882542 O\n0.325282 0.573891 0.617458 O\n0.573891 0.325282 0.117458 O\n0.674718 0.426109 0.382542 O\n0.889017 0.120180 0.883425 O\n0.879820 0.110983 0.616575 O\n0.110983 0.879820 0.116575 O\n0.120180 0.889017 0.383425 O\n0.212764 0.441411 0.881791 O\n0.558589 0.787236 0.618209 O\n0.787236 0.558589 0.118209 O\n0.441411 0.212764 0.381791 O\n",
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"formula_full": "H36 C32 N4 O36",
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"energy": -725.0591407500001,
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{
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