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{
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{
"id": "mp-1183093",
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"structure_string": "Ac2 Ir1 Rh1\n1.0\n0.000000 3.718607 3.718607\n3.718607 0.000000 3.718607\n3.718607 3.718607 0.000000\nAc Ir Rh\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Ac\n0.250000 0.250000 0.250000 Ac\n0.500000 0.500000 0.500000 Ir\n0.000000 0.000000 0.000000 Rh\n",
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"formula_full": "Ac2 Ir1 Rh1",
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{
"id": "mp-866033",
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"structure_string": "Al1 Zn1 Rh2\n1.0\n0.000000 3.016778 3.016778\n3.016778 0.000000 3.016778\n3.016778 3.016778 0.000000\nAl Zn Rh\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Al\n0.000000 0.000000 0.000000 Zn\n0.250000 0.250000 0.250000 Rh\n0.750000 0.750000 0.750000 Rh\n",
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"spacegroup": 225
},
{
"id": "mp-1178142",
"created_at": "2022-09-04T14:41:34.580380Z",
"structure_string": "K2 Li2 Sn2 O4\n1.0\n1.694287 6.909136 0.000000\n-1.694287 6.909136 0.000000\n0.000000 6.010092 7.995644\nK Li Sn O\n2 2 2 4\ndirect\n0.495501 0.495501 0.696420 K\n0.504499 0.504499 0.303580 K\n0.243305 0.243305 0.423808 Li\n0.756695 0.756695 0.576192 Li\n0.198067 0.198067 0.838189 Sn\n0.801933 0.801933 0.161811 Sn\n0.833284 0.833284 0.339377 O\n0.177975 0.177975 0.293142 O\n0.822025 0.822025 0.706858 O\n0.166716 0.166716 0.660623 O\n",
"nsites": 10,
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"density_atomic": 0.05342024002722045,
"volume": 187.19496570783787,
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"formula_full": "K2 Li2 Sn2 O4",
"formula_reduced": "KLiSnO2",
"formula_anonymous": "ABCD2",
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"updated_at": "2021-11-28T01:35:20.432000Z",
"spacegroup": 12
},
{
"id": "mp-1245769",
"created_at": "2022-09-04T14:41:34.587177Z",
"structure_string": "V2 Pb6 N6\n1.0\n9.280411 0.004478 0.000000\n-4.636376 8.032453 0.000000\n0.000000 0.000000 4.581232\nV Pb N\n2 6 6\ndirect\n0.666682 0.333310 0.750000 V\n0.333318 0.666690 0.250000 V\n0.905388 0.595345 0.250000 Pb\n0.689900 0.094416 0.250000 Pb\n0.404668 0.309888 0.250000 Pb\n0.094612 0.404655 0.750000 Pb\n0.310100 0.905584 0.750000 Pb\n0.595332 0.690112 0.750000 Pb\n0.886742 0.469805 0.750000 N\n0.582982 0.113054 0.750000 N\n0.530093 0.417017 0.750000 N\n0.113258 0.530195 0.250000 N\n0.417018 0.886946 0.250000 N\n0.469907 0.582983 0.250000 N\n",
"nsites": 14,
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"elements": [
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"N"
],
"chemical_system": "N-Pb-V",
"density": 6.947045411512251,
"density_atomic": 0.0409835341614881,
"volume": 341.6006034236961,
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"formula_full": "V2 Pb6 N6",
"formula_reduced": "V(PbN)3",
"formula_anonymous": "AB3C3",
"energy": -90.38586076,
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"spacegroup": 176
},
{
"id": "mp-1177832",
"created_at": "2022-09-04T14:41:34.586542Z",
"structure_string": "Li3 Mn28 O56\n1.0\n4.154674 9.286551 0.000000\n-4.154674 9.286551 0.000000\n0.000000 1.830361 12.999387\nLi Mn O\n3 28 56\ndirect\n0.197237 0.802763 0.000000 Li\n0.660716 0.767920 0.357002 Li\n0.232080 0.339284 0.642998 Li\n0.784123 0.144599 0.107441 Mn\n0.644638 0.497713 0.036327 Mn\n0.501142 0.858269 0.963603 Mn\n0.141731 0.498858 0.036397 Mn\n0.071878 0.928629 0.251094 Mn\n0.502287 0.355362 0.963673 Mn\n0.784768 0.642018 0.106824 Mn\n0.428845 0.784493 0.178682 Mn\n0.071495 0.427653 0.250145 Mn\n0.357004 0.712769 0.393297 Mn\n0.927521 0.786229 0.178592 Mn\n0.212039 0.072749 0.321255 Mn\n0.287231 0.642996 0.606703 Mn\n0.355952 0.215596 0.392043 Mn\n0.000617 0.355499 0.463376 Mn\n0.715145 0.072276 0.321158 Mn\n0.643072 0.498304 0.535854 Mn\n0.501696 0.356928 0.464146 Mn\n0.927724 0.284855 0.678842 Mn\n0.784404 0.644048 0.607957 Mn\n0.644501 0.999383 0.536624 Mn\n0.071371 0.928122 0.748906 Mn\n0.855401 0.215877 0.892559 Mn\n0.213771 0.072479 0.821408 Mn\n0.572347 0.928505 0.749855 Mn\n0.927251 0.787961 0.678745 Mn\n0.357982 0.215232 0.893176 Mn\n0.215507 0.571155 0.821318 Mn\n0.743821 0.131049 0.968759 O\n0.868951 0.256179 0.031241 O\n0.555053 0.382093 0.094085 O\n0.018313 0.903176 0.118381 O\n0.414284 0.740135 0.041500 O\n0.733252 0.614074 0.978321 O\n0.827928 0.154420 0.246095 O\n0.667624 0.555393 0.165520 O\n0.385926 0.266748 0.021679 O\n0.542373 0.867352 0.103371 O\n0.025155 0.416075 0.114315 O\n0.188970 0.015273 0.192018 O\n0.900135 0.732249 0.049839 O\n0.314156 0.702893 0.254608 O\n0.444795 0.824610 0.317805 O\n0.152864 0.542236 0.174482 O\n0.838390 0.668775 0.239124 O\n0.127375 0.951412 0.380214 O\n0.274628 0.599735 0.468955 O\n0.300180 0.190736 0.261895 O\n0.702231 0.030062 0.183461 O\n0.587882 0.474570 0.405757 O\n0.984807 0.318456 0.325956 O\n0.113074 0.440368 0.389043 O\n0.952705 0.842013 0.308138 O\n0.400265 0.725372 0.531045 O\n0.525430 0.412118 0.594243 O\n0.238644 0.127679 0.451082 O\n0.601546 0.986010 0.396643 O\n0.760033 0.588100 0.474809 O\n0.048588 0.872625 0.619786 O\n0.886295 0.274123 0.539718 O\n0.475844 0.301485 0.335080 O\n0.013990 0.398454 0.603357 O\n0.297107 0.685844 0.745392 O\n0.411900 0.239967 0.525191 O\n0.725877 0.113705 0.460282 O\n0.698515 0.524156 0.664920 O\n0.845580 0.172072 0.753905 O\n0.559632 0.886926 0.610957 O\n0.872321 0.761356 0.548918 O\n0.157987 0.047295 0.691862 O\n0.096824 0.981687 0.881619 O\n0.809264 0.699820 0.738105 O\n0.681544 0.015193 0.674044 O\n0.969938 0.297769 0.816539 O\n0.617907 0.444947 0.905915 O\n0.457764 0.847136 0.825518 O\n0.331225 0.161610 0.760876 O\n0.175390 0.555205 0.682195 O\n0.267751 0.099865 0.950161 O\n0.583925 0.974845 0.885685 O\n0.984727 0.811030 0.807982 O\n0.132648 0.457627 0.896629 O\n0.444607 0.332376 0.834480 O\n0.259865 0.585716 0.958500 O\n",
"nsites": 87,
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"elements": [
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"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 4.064115053303246,
"density_atomic": 0.08673112575069074,
"volume": 1003.100089465945,
"volume_molar": 6.943459695554614,
"formula_full": "Li3 Mn28 O56",
"formula_reduced": "Li3Mn28O56",
"formula_anonymous": "A3B28C56",
"energy": -698.91399058,
"energy_per_atom": -8.033494144597702,
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"updated_at": "2021-11-28T01:35:29.541000Z",
"spacegroup": 5
},
{
"id": "mp-769492",
"created_at": "2022-09-04T14:41:34.539008Z",
"structure_string": "Na6 Ni4 P4 C4 O28\n1.0\n-6.519384 0.000000 0.000000\n0.153189 10.160624 0.000000\n-0.016660 -4.976898 -9.055545\nNa Ni P C O\n6 4 4 4 28\ndirect\n0.030502 0.256229 0.250422 Na\n0.989558 0.745897 0.250277 Na\n0.515547 0.745797 0.247344 Na\n0.010442 0.254103 0.749723 Na\n0.484453 0.254203 0.752656 Na\n0.969498 0.743771 0.749578 Na\n0.744347 0.342456 0.065261 Ni\n0.254700 0.653487 0.439356 Ni\n0.745300 0.346513 0.560644 Ni\n0.255653 0.657544 0.934739 Ni\n0.249879 0.422506 0.069221 P\n0.750706 0.573128 0.425872 P\n0.249294 0.426872 0.574128 P\n0.750121 0.577494 0.930779 P\n0.251021 0.928780 0.107705 C\n0.250491 0.925534 0.606025 C\n0.749509 0.074466 0.393975 C\n0.748979 0.071220 0.892295 C\n0.750006 0.126935 0.034238 O\n0.060780 0.322336 0.054946 O\n0.436594 0.323690 0.048900 O\n0.758865 0.424360 0.279266 O\n0.243285 0.464319 0.445103 O\n0.753708 0.538317 0.060214 O\n0.250980 0.571408 0.217317 O\n0.938406 0.676569 0.442694 O\n0.564467 0.668902 0.434086 O\n0.254237 0.825517 0.149922 O\n0.249890 0.825701 0.649955 O\n0.256700 0.865230 0.462504 O\n0.755048 0.935052 0.308311 O\n0.751157 0.934329 0.802892 O\n0.248843 0.065671 0.197108 O\n0.244952 0.064948 0.691689 O\n0.743300 0.134770 0.537496 O\n0.750110 0.174299 0.350045 O\n0.745763 0.174483 0.850078 O\n0.061594 0.323431 0.557306 O\n0.435533 0.331098 0.565914 O\n0.749020 0.428592 0.782683 O\n0.246292 0.461683 0.939786 O\n0.756715 0.535681 0.554897 O\n0.241135 0.575640 0.720734 O\n0.563406 0.676310 0.951100 O\n0.939220 0.677664 0.945054 O\n0.249994 0.873065 0.965762 O\n",
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"formula_full": "Na6 Ni4 P4 C4 O28",
"formula_reduced": "Na3Ni2P2(CO7)2",
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{
"id": "mp-1212385",
"created_at": "2022-09-04T14:41:34.636892Z",
"structure_string": "Ho4 Ga18 Ru6\n1.0\n3.770229 -6.469381 0.000000\n3.770229 6.469381 0.000000\n0.000000 0.000000 9.727291\nHo Ga Ru\n4 18 6\ndirect\n0.996981 0.669295 0.250000 Ho\n0.003019 0.330705 0.750000 Ho\n0.669295 0.996981 0.250000 Ho\n0.330705 0.003019 0.750000 Ho\n0.125487 0.125487 0.250000 Ga\n0.874513 0.874513 0.750000 Ga\n0.005076 0.335257 0.076135 Ga\n0.994924 0.664743 0.923865 Ga\n0.994924 0.664743 0.576135 Ga\n0.335257 0.005076 0.423865 Ga\n0.005076 0.335257 0.423865 Ga\n0.664743 0.994924 0.576135 Ga\n0.664743 0.994924 0.923865 Ga\n0.335257 0.005076 0.076135 Ga\n0.336879 0.336879 0.560127 Ga\n0.663121 0.663121 0.439873 Ga\n0.663121 0.663121 0.060127 Ga\n0.336879 0.336879 0.939873 Ga\n0.336675 0.547930 0.250000 Ga\n0.663325 0.452070 0.750000 Ga\n0.547930 0.336675 0.250000 Ga\n0.452070 0.663325 0.750000 Ga\n0.674014 0.325986 0.000000 Ru\n0.325986 0.674014 0.000000 Ru\n0.325986 0.674014 0.500000 Ru\n0.674014 0.325986 0.500000 Ru\n0.000000 0.000000 0.000000 Ru\n0.000000 0.000000 0.500000 Ru\n",
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"formula_full": "Ho4 Ga18 Ru6",
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},
{
"id": "mp-752653",
"created_at": "2022-09-04T14:41:34.441733Z",
"structure_string": "Fe8 O12 F4\n1.0\n4.731423 -0.079143 0.000000\n-0.318291 18.806337 0.000000\n0.000000 0.000000 3.006816\nFe O F\n8 12 4\ndirect\n0.990621 0.743696 0.000000 Fe\n0.956761 0.998425 0.000000 Fe\n0.066535 0.245277 0.000000 Fe\n0.022526 0.495958 0.000000 Fe\n0.544374 0.131286 0.500000 Fe\n0.438956 0.879691 0.500000 Fe\n0.502348 0.379066 0.500000 Fe\n0.474691 0.629143 0.500000 Fe\n0.243935 0.197664 0.500000 O\n0.205647 0.450030 0.500000 O\n0.179940 0.701809 0.500000 O\n0.136683 0.953432 0.500000 O\n0.304387 0.576449 0.000000 O\n0.275855 0.827880 0.000000 O\n0.339132 0.324817 0.000000 O\n0.707886 0.422898 0.000000 O\n0.633831 0.924558 0.000000 O\n0.734447 0.174069 0.000000 O\n0.681536 0.673685 0.000000 O\n0.804573 0.050819 0.500000 O\n0.317634 0.075923 0.000000 F\n0.780252 0.799078 0.500000 F\n0.850603 0.295958 0.500000 F\n0.806848 0.548387 0.500000 F\n",
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"formula_full": "Fe8 O12 F4",
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{
"id": "mp-1224654",
"created_at": "2022-09-04T14:41:34.671235Z",
"structure_string": "Gd2 Ti2 Nb2 Bi4 O18\n1.0\n5.508722 0.000000 0.000000\n0.000000 5.430654 0.000000\n0.000000 2.621695 12.650892\nGd Ti Nb Bi O\n2 2 2 4 18\ndirect\n0.490659 0.241770 0.000216 Gd\n0.990659 0.758230 0.999784 Gd\n0.529088 0.664953 0.168676 Ti\n0.029088 0.335047 0.831324 Ti\n0.533839 0.822886 0.831155 Nb\n0.033839 0.177114 0.168845 Nb\n0.480217 0.021120 0.397379 Bi\n0.475102 0.425946 0.601982 Bi\n0.980217 0.978880 0.602621 Bi\n0.975102 0.574054 0.398018 Bi\n0.745663 0.257860 0.498933 O\n0.744136 0.755317 0.501241 O\n0.245663 0.742140 0.501067 O\n0.244136 0.244683 0.498759 O\n0.578765 0.657529 0.999555 O\n0.078765 0.342471 0.000445 O\n0.853872 0.475787 0.173368 O\n0.858898 0.641076 0.826924 O\n0.353872 0.524213 0.826632 O\n0.358898 0.358924 0.173076 O\n0.548865 0.680503 0.306680 O\n0.545086 0.983578 0.687228 O\n0.048865 0.319497 0.693320 O\n0.045086 0.016422 0.312772 O\n0.767294 0.982395 0.118474 O\n0.768315 0.100013 0.881259 O\n0.267294 0.017605 0.881526 O\n0.268315 0.899987 0.118741 O\n",
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