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{
"id": "mp-1228347",
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"structure_string": "Ba6 Nd2 Y1 Cu12 O24\n1.0\n3.919843 0.000000 0.000000\n0.000000 11.738708 0.000000\n0.000000 1.943345 13.822067\nBa Nd Y Cu O\n6 2 1 12 24\ndirect\n0.500000 0.287683 0.273542 Ba\n0.500000 0.621383 0.273388 Ba\n0.500000 0.954459 0.272371 Ba\n0.500000 0.045541 0.727629 Ba\n0.500000 0.378617 0.726612 Ba\n0.500000 0.712317 0.726458 Ba\n0.500000 0.667957 0.000108 Nd\n0.500000 0.332043 0.999892 Nd\n0.500000 0.000000 0.000000 Y\n0.000000 0.095654 0.424859 Cu\n0.000000 0.429082 0.425160 Cu\n0.000000 0.762788 0.424875 Cu\n0.000000 0.237212 0.575125 Cu\n0.000000 0.570918 0.574840 Cu\n0.000000 0.904346 0.575141 Cu\n0.000000 0.143778 0.126935 Cu\n0.000000 0.478772 0.128224 Cu\n0.000000 0.814176 0.126905 Cu\n0.000000 0.185824 0.873095 Cu\n0.000000 0.521228 0.871776 Cu\n0.000000 0.856222 0.873065 Cu\n0.000000 0.260176 0.438266 O\n0.000000 0.593701 0.438020 O\n0.000000 0.926967 0.438180 O\n0.000000 0.073033 0.561820 O\n0.000000 0.406299 0.561980 O\n0.000000 0.739824 0.561734 O\n0.500000 0.143639 0.107540 O\n0.500000 0.481715 0.110670 O\n0.500000 0.820638 0.107582 O\n0.500000 0.179362 0.892418 O\n0.500000 0.518285 0.889330 O\n0.500000 0.856361 0.892460 O\n0.000000 0.117259 0.291272 O\n0.000000 0.450922 0.291810 O\n0.000000 0.784727 0.291304 O\n0.000000 0.215273 0.708696 O\n0.000000 0.549078 0.708190 O\n0.000000 0.882741 0.708728 O\n0.000000 0.313948 0.110453 O\n0.000000 0.649204 0.110310 O\n0.000000 0.983157 0.103784 O\n0.000000 0.016843 0.896216 O\n0.000000 0.350796 0.889690 O\n0.000000 0.686052 0.889547 O\n",
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},
{
"id": "mp-1220296",
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"structure_string": "Nd2 Er2 Fe34\n1.0\n4.261041 -7.380340 0.000000\n4.261041 7.380340 0.000000\n0.000000 0.000000 8.273156\nNd Er Fe\n2 2 34\ndirect\n0.333333 0.666667 0.750000 Nd\n0.666667 0.333333 0.250000 Nd\n0.000000 0.000000 0.250000 Er\n0.000000 0.000000 0.750000 Er\n0.327662 0.369373 0.250000 Fe\n0.630627 0.958290 0.250000 Fe\n0.041710 0.672338 0.250000 Fe\n0.630627 0.672338 0.250000 Fe\n0.041710 0.369373 0.250000 Fe\n0.327662 0.958290 0.250000 Fe\n0.672338 0.630627 0.750000 Fe\n0.369373 0.041710 0.750000 Fe\n0.958290 0.327662 0.750000 Fe\n0.369373 0.327662 0.750000 Fe\n0.958290 0.630627 0.750000 Fe\n0.672338 0.041710 0.750000 Fe\n0.164772 0.835228 0.514835 Fe\n0.164772 0.329544 0.514835 Fe\n0.670456 0.835228 0.514835 Fe\n0.835228 0.164772 0.485165 Fe\n0.835228 0.670456 0.485165 Fe\n0.329544 0.164772 0.485165 Fe\n0.835228 0.164772 0.014835 Fe\n0.835228 0.670456 0.014835 Fe\n0.329544 0.164772 0.014835 Fe\n0.164772 0.835228 0.985165 Fe\n0.164772 0.329544 0.985165 Fe\n0.670456 0.835228 0.985165 Fe\n0.333333 0.666667 0.392729 Fe\n0.666667 0.333333 0.607271 Fe\n0.666667 0.333333 0.892729 Fe\n0.333333 0.666667 0.107271 Fe\n0.500000 0.500000 0.500000 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.500000 0.000000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n",
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"formula_full": "Nd2 Er2 Fe34",
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{
"id": "mp-1442753",
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"elements": [
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"density": 2.4561366745977518,
"density_atomic": 0.06322290150266495,
"volume": 601.0480236880339,
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"formula_full": "Dy2 N6 O30",
"formula_reduced": "Dy(NO5)3",
"formula_anonymous": "AB3C15",
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{
"id": "mp-1185800",
"created_at": "2022-09-04T14:41:53.600676Z",
"structure_string": "Mg3 V1\n1.0\n0.000000 3.439031 3.439031\n3.439031 0.000000 3.439031\n3.439031 3.439031 0.000000\nMg V\n3 1\ndirect\n0.250000 0.250000 0.250000 Mg\n0.500000 0.500000 0.500000 Mg\n0.750000 0.750000 0.750000 Mg\n0.000000 0.000000 0.000000 V\n",
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"volume": 81.34638682793533,
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"formula_full": "Mg3 V1",
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"energy": -12.61655816,
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"updated_at": "2021-11-28T01:35:28.493000Z",
"spacegroup": 225
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{
"id": "mp-22905",
"created_at": "2022-09-04T14:41:09.443807Z",
"structure_string": "Li1 Cl1\n1.0\n0.000000 2.576374 2.576374\n2.576374 0.000000 2.576374\n2.576374 2.576374 0.000000\nLi Cl\n1 1\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Cl\n",
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"energy": -7.99035838,
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"updated_at": "2021-11-28T01:35:09.954000Z",
"spacegroup": 225
},
{
"id": "mp-777822",
"created_at": "2022-09-04T14:41:09.444587Z",
"structure_string": "Li4 Mn8 B8 O24\n1.0\n5.388641 0.000000 0.000000\n0.024376 9.021246 0.000000\n0.440900 0.149847 10.237621\nLi Mn B O\n4 8 8 24\ndirect\n0.133902 0.992974 0.923636 Li\n0.601226 0.514014 0.323583 Li\n0.655476 0.492952 0.828500 Li\n0.859191 0.019018 0.590204 Li\n0.131328 0.300844 0.367992 Mn\n0.171614 0.649757 0.868024 Mn\n0.360148 0.809608 0.124058 Mn\n0.337785 0.156035 0.623199 Mn\n0.667091 0.862061 0.368232 Mn\n0.646500 0.171871 0.876425 Mn\n0.843417 0.349797 0.116115 Mn\n0.860122 0.681121 0.618364 Mn\n0.161943 0.656660 0.369130 B\n0.173555 0.318821 0.871694 B\n0.330357 0.159693 0.117237 B\n0.330219 0.822897 0.619897 B\n0.668515 0.189397 0.378921 B\n0.675570 0.829884 0.868162 B\n0.831301 0.693988 0.125800 B\n0.835182 0.326676 0.628819 B\n0.068511 0.703280 0.068095 O\n0.050828 0.289822 0.557724 O\n0.197825 0.274828 0.180088 O\n0.234682 0.024642 0.101581 O\n0.189757 0.947955 0.618678 O\n0.223183 0.687509 0.657629 O\n0.254835 0.519026 0.365424 O\n0.297723 0.777909 0.313925 O\n0.274269 0.179632 0.837815 O\n0.318722 0.440452 0.873053 O\n0.419861 0.188273 0.416523 O\n0.436509 0.809298 0.924519 O\n0.566037 0.199946 0.061553 O\n0.585499 0.828679 0.582372 O\n0.713126 0.562281 0.142753 O\n0.711067 0.826345 0.162768 O\n0.707069 0.198825 0.683746 O\n0.773793 0.321571 0.328458 O\n0.750469 0.464222 0.648011 O\n0.810427 0.067976 0.401004 O\n0.789744 0.701136 0.812832 O\n0.794854 0.961635 0.866298 O\n0.922704 0.689521 0.427181 O\n0.917918 0.326780 0.907071 O\n",
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"formula_full": "Li4 Mn8 B8 O24",
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{
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"structure_string": "Na1 Pb1 Au2\n1.0\n-5.593752 5.938626 8.392785\n5.593752 -5.938626 8.392785\n5.593752 5.938626 -8.392785\nNa Pb Au\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Na\n0.000000 0.500000 0.500000 Pb\n0.000000 0.253609 0.253609 Au\n0.000000 0.746391 0.746391 Au\n",
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{
"id": "mp-1235436",
"created_at": "2022-09-04T14:41:09.479657Z",
"structure_string": "Li1 Sc4 Si4 O14\n1.0\n5.815617 -0.006337 3.356551\n1.932564 5.485129 3.356551\n0.000000 0.000000 6.713101\nLi Sc Si O\n1 4 4 14\ndirect\n0.626387 0.626387 0.623613 Li\n0.999977 0.499737 0.000143 Sc\n0.499737 0.999977 0.000143 Sc\n0.999970 0.999970 0.499581 Sc\n0.999970 0.999970 0.000479 Sc\n0.493273 0.019869 0.493429 Si\n0.019869 0.493273 0.493429 Si\n0.493838 0.493838 0.018545 Si\n0.493838 0.493838 0.493780 Si\n0.427771 0.822773 0.822223 O\n0.179650 0.570545 0.570780 O\n0.822773 0.427771 0.822223 O\n0.823480 0.823480 0.426520 O\n0.427816 0.427816 0.822184 O\n0.427771 0.822773 0.427232 O\n0.179650 0.570545 0.179024 O\n0.570545 0.179650 0.570780 O\n0.125462 0.125462 0.124538 O\n0.874800 0.874800 0.875200 O\n0.822773 0.427771 0.427232 O\n0.570978 0.570978 0.179022 O\n0.179126 0.179126 0.570874 O\n0.570545 0.179650 0.179024 O\n",
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{
"id": "mp-1028390",
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"structure_string": "Hf1 Mg14 Co1\n1.0\n6.354302 0.151098 0.000000\n-3.046297 5.276340 0.000000\n0.000000 0.000000 10.081022\nHf Mg Co\n1 14 1\ndirect\n0.139130 0.819564 0.125000 Hf\n0.161794 0.330896 0.625000 Mg\n0.168659 0.834329 0.625000 Mg\n0.640729 0.331355 0.125000 Mg\n0.661653 0.327108 0.625000 Mg\n0.640729 0.809373 0.125000 Mg\n0.661653 0.834544 0.625000 Mg\n0.335139 0.169996 0.364373 Mg\n0.335139 0.169996 0.885627 Mg\n0.335139 0.665145 0.364373 Mg\n0.335139 0.665145 0.885627 Mg\n0.864440 0.182221 0.347329 Mg\n0.864440 0.182221 0.902671 Mg\n0.841605 0.670803 0.380858 Mg\n0.841605 0.670803 0.869142 Mg\n0.173007 0.336503 0.125000 Co\n",
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{
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"structure_string": "Cd4 H28 C12 N4 O24\n1.0\n7.124428 0.000000 0.000000\n0.000000 9.731254 0.000000\n0.000000 0.000000 11.132104\nCd H C N O\n4 28 12 4 24\ndirect\n0.601136 0.004612 0.968055 Cd\n0.398864 0.995388 0.468055 Cd\n0.898864 0.504612 0.468055 Cd\n0.101136 0.495388 0.968055 Cd\n0.541937 0.259935 0.814548 H\n0.458063 0.740065 0.314548 H\n0.958063 0.759935 0.314548 H\n0.041937 0.240065 0.814548 H\n0.627007 0.727553 0.090757 H\n0.372993 0.272447 0.590757 H\n0.872993 0.227553 0.590757 H\n0.127007 0.772447 0.090757 H\n0.263350 0.539938 0.667628 H\n0.736650 0.460062 0.167628 H\n0.236650 0.039938 0.167628 H\n0.763350 0.960062 0.667628 H\n0.311131 0.696592 0.616145 H\n0.688869 0.303408 0.116145 H\n0.188869 0.196592 0.116145 H\n0.811131 0.803408 0.616145 H\n0.779926 0.016611 0.328345 H\n0.220074 0.983389 0.828345 H\n0.720074 0.516611 0.828345 H\n0.279926 0.483389 0.328345 H\n0.491419 0.592673 0.662614 H\n0.508581 0.407327 0.162614 H\n0.008581 0.092673 0.162614 H\n0.991419 0.907327 0.662614 H\n0.339216 0.662875 0.763533 H\n0.660784 0.337125 0.263533 H\n0.160784 0.162875 0.263533 H\n0.839216 0.837125 0.763533 H\n0.684608 0.031066 0.250770 C\n0.315392 0.968934 0.750770 C\n0.815392 0.531066 0.750770 C\n0.184608 0.468934 0.250770 C\n0.743486 0.707023 0.026743 C\n0.256514 0.292977 0.526743 C\n0.756514 0.207023 0.526743 C\n0.243486 0.792977 0.026743 C\n0.439187 0.290579 0.884747 C\n0.560813 0.709421 0.384747 C\n0.060813 0.790579 0.384747 C\n0.939187 0.209421 0.884747 C\n0.352243 0.623638 0.677804 N\n0.647757 0.376362 0.177804 N\n0.147757 0.123638 0.177804 N\n0.852243 0.876362 0.677804 N\n0.423618 0.212269 0.975915 O\n0.576382 0.787731 0.475915 O\n0.076382 0.712269 0.475915 O\n0.923618 0.287731 0.975915 O\n0.772921 0.794593 0.944555 O\n0.227079 0.205407 0.444555 O\n0.727079 0.294593 0.444555 O\n0.272921 0.705407 0.944555 O\n0.764554 0.044604 0.148276 O\n0.235446 0.955396 0.648276 O\n0.735446 0.544604 0.648276 O\n0.264554 0.455396 0.148276 O\n0.348800 0.400031 0.864335 O\n0.651200 0.599969 0.364335 O\n0.151200 0.900031 0.364335 O\n0.848800 0.099969 0.864335 O\n0.489845 0.966759 0.769307 O\n0.510155 0.033241 0.269307 O\n0.010155 0.466759 0.269307 O\n0.989845 0.533241 0.769307 O\n0.332753 0.903882 0.045822 O\n0.667247 0.096118 0.545822 O\n0.167247 0.403882 0.545822 O\n0.832753 0.596118 0.045822 O\n",
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],
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"density_atomic": 0.09329028743550008,
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"volume_molar": 6.45527088140193,
"formula_full": "Cd4 H28 C12 N4 O24",
"formula_reduced": "CdH7C3NO6",
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"energy_uncorrected": -422.11208539000006,
"band_gap": 4.7526,
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"updated_at": "2021-11-28T01:35:23.135000Z",
"spacegroup": 33
},
{
"id": "mp-9084",
"created_at": "2022-09-04T14:41:09.473977Z",
"structure_string": "Cs1 Gd1 S2\n1.0\n8.146534 -2.080444 0.000000\n8.146534 2.080444 0.000000\n7.615235 0.000000 3.564051\nCs Gd S\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Cs\n0.500000 0.500000 0.500000 Gd\n0.772568 0.772568 0.772568 S\n0.227432 0.227432 0.227432 S\n",
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],
"chemical_system": "Cs-Gd-S",
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"formula_full": "Cs1 Gd1 S2",
"formula_reduced": "CsGdS2",
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"updated_at": "2021-11-28T01:35:16.623000Z",
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},
{
"id": "mp-759523",
"created_at": "2022-09-04T14:41:09.478489Z",
"structure_string": "Li4 V2 Fe2 P8 O28\n1.0\n8.237392 0.000000 0.000000\n0.000000 7.175169 0.000000\n0.000000 3.575868 9.101659\nLi V Fe P O\n4 2 2 8 28\ndirect\n0.362727 0.575740 0.750791 Li\n0.861150 0.926510 0.748981 Li\n0.361150 0.073490 0.251019 Li\n0.862727 0.424260 0.249209 Li\n0.999665 0.527829 0.742832 V\n0.499665 0.472171 0.257168 V\n0.499812 0.973726 0.758391 Fe\n0.999812 0.026274 0.241609 Fe\n0.782474 0.149430 0.937024 P\n0.679872 0.539629 0.938583 P\n0.180801 0.961746 0.560891 P\n0.784658 0.651795 0.435329 P\n0.284658 0.348205 0.564671 P\n0.680801 0.038254 0.439109 P\n0.179872 0.460371 0.061417 P\n0.282474 0.850570 0.062976 P\n0.651657 0.326056 0.921247 O\n0.932605 0.239361 0.842519 O\n0.178178 0.497578 0.896513 O\n0.843968 0.623129 0.870476 O\n0.537782 0.666042 0.852374 O\n0.323193 0.952962 0.900963 O\n0.693075 0.008741 0.876186 O\n0.198195 0.490481 0.624677 O\n0.825304 0.550932 0.597863 O\n0.038736 0.834529 0.648356 O\n0.346128 0.879046 0.629575 O\n0.679047 0.002919 0.603499 O\n0.434192 0.255824 0.658510 O\n0.152361 0.174397 0.579017 O\n0.652361 0.825603 0.420983 O\n0.934192 0.744176 0.341490 O\n0.179047 0.997081 0.396501 O\n0.846128 0.120954 0.370425 O\n0.538736 0.165471 0.351644 O\n0.325304 0.449068 0.402137 O\n0.698195 0.509519 0.375323 O\n0.193075 0.991259 0.123814 O\n0.823193 0.047038 0.099037 O\n0.037782 0.333958 0.147626 O\n0.343968 0.376871 0.129524 O\n0.678178 0.502422 0.103487 O\n0.432605 0.760639 0.157481 O\n0.151657 0.673944 0.078753 O\n",
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"formula_full": "Li4 V2 Fe2 P8 O28",
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}
]
}