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{
"id": "mp-1173724",
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"structure_string": "Na4 Gd8 N2 Cl18 O2\n1.0\n8.192695 -0.151328 0.000000\n-2.469181 8.944306 0.000000\n0.000000 0.000000 11.136513\nNa Gd N Cl O\n4 8 2 18 2\ndirect\n0.221441 0.428110 0.989583 Na\n0.222762 0.428552 0.512398 Na\n0.778559 0.571890 0.489583 Na\n0.777238 0.571448 0.012398 Na\n0.293758 0.955265 0.450672 Gd\n0.286987 0.953610 0.039952 Gd\n0.390181 0.783421 0.752551 Gd\n0.403713 0.168942 0.752731 Gd\n0.596287 0.831058 0.252731 Gd\n0.609819 0.216579 0.252551 Gd\n0.706242 0.044735 0.950672 Gd\n0.713013 0.046390 0.539952 Gd\n0.439314 0.984690 0.874063 N\n0.560686 0.015310 0.374063 N\n0.109667 0.697115 0.587052 Cl\n0.105375 0.692476 0.914194 Cl\n0.241622 0.748764 0.249484 Cl\n0.119808 0.117178 0.596485 Cl\n0.116098 0.120211 0.903583 Cl\n0.259820 0.142618 0.249453 Cl\n0.349974 0.466058 0.751935 Cl\n0.494978 0.695295 0.005023 Cl\n0.495553 0.694721 0.497880 Cl\n0.505022 0.304705 0.505023 Cl\n0.504447 0.305279 0.997880 Cl\n0.650026 0.533942 0.251935 Cl\n0.740180 0.857382 0.749453 Cl\n0.880192 0.882822 0.096485 Cl\n0.883902 0.879788 0.403583 Cl\n0.758378 0.251236 0.749484 Cl\n0.890333 0.302885 0.087052 Cl\n0.894625 0.307524 0.414194 Cl\n0.441242 0.984821 0.622961 O\n0.558758 0.015179 0.122961 O\n",
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{
"id": "mp-1202710",
"created_at": "2022-09-04T14:41:50.742737Z",
"structure_string": "Ba4 Gd8 Sc8 O28\n1.0\n5.828426 0.000000 0.000000\n0.000000 5.828426 0.000000\n0.000000 0.000000 20.064485\nBa Gd Sc O\n4 8 8 28\ndirect\n0.236113 0.763887 0.500000 Ba\n0.763887 0.236113 0.500000 Ba\n0.263887 0.263887 0.000000 Ba\n0.736113 0.736113 0.000000 Ba\n0.216514 0.783486 0.314400 Gd\n0.783486 0.216514 0.314400 Gd\n0.283486 0.283486 0.814400 Gd\n0.716514 0.716514 0.814400 Gd\n0.783486 0.216514 0.685600 Gd\n0.216514 0.783486 0.685600 Gd\n0.716514 0.716514 0.185600 Gd\n0.283486 0.283486 0.185600 Gd\n0.238477 0.761523 0.104220 Sc\n0.761523 0.238477 0.104220 Sc\n0.261523 0.261523 0.604220 Sc\n0.738477 0.738477 0.604220 Sc\n0.761523 0.238477 0.895780 Sc\n0.238477 0.761523 0.895780 Sc\n0.738477 0.738477 0.395780 Sc\n0.261523 0.261523 0.395780 Sc\n0.286894 0.286894 0.500000 O\n0.713106 0.713106 0.500000 O\n0.213106 0.786894 0.000000 O\n0.786894 0.213106 0.000000 O\n0.320993 0.679007 0.212872 O\n0.679007 0.320993 0.212872 O\n0.179007 0.179007 0.712872 O\n0.820993 0.820993 0.712872 O\n0.679007 0.320993 0.787128 O\n0.320993 0.679007 0.787128 O\n0.820993 0.820993 0.287128 O\n0.179007 0.179007 0.287128 O\n0.000000 0.500000 0.383096 O\n0.500000 0.000000 0.883096 O\n0.000000 0.500000 0.616904 O\n0.500000 0.000000 0.116904 O\n0.500000 0.000000 0.383096 O\n0.000000 0.500000 0.883096 O\n0.500000 0.000000 0.616904 O\n0.000000 0.500000 0.116904 O\n0.500000 0.500000 0.365602 O\n0.000000 0.000000 0.865602 O\n0.500000 0.500000 0.634398 O\n0.000000 0.000000 0.134398 O\n0.500000 0.500000 0.095656 O\n0.000000 0.000000 0.595656 O\n0.500000 0.500000 0.904344 O\n0.000000 0.000000 0.404344 O\n",
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},
{
"id": "mp-759336",
"created_at": "2022-09-04T14:46:12.585605Z",
"structure_string": "Li14 Cr14 P12 O48 F6\n1.0\n6.614737 0.000000 0.000000\n-0.033067 13.573372 0.000000\n-0.297723 -6.770907 11.770749\nLi Cr P O F\n14 14 12 48 6\ndirect\n0.257950 0.921809 0.739309 Li\n0.751204 0.739516 0.817587 Li\n0.757897 0.873920 0.494497 Li\n0.257284 0.378487 0.873807 Li\n0.758480 0.181303 0.920562 Li\n0.257088 0.494042 0.619463 Li\n0.442293 0.333394 0.667557 Li\n0.941996 0.666362 0.333951 Li\n0.755302 0.506178 0.379669 Li\n0.244667 0.818091 0.078762 Li\n0.755796 0.619479 0.125150 Li\n0.254919 0.125810 0.506504 Li\n0.251207 0.260701 0.180802 Li\n0.744227 0.079424 0.260845 Li\n0.011262 0.579468 0.875015 Cr\n0.513508 0.578995 0.874682 Cr\n0.512502 0.703595 0.578026 Cr\n0.015109 0.705070 0.580174 Cr\n0.010983 0.874656 0.294593 Cr\n0.508178 0.874820 0.296826 Cr\n0.003487 0.999973 0.999725 Cr\n0.503499 0.999838 0.999347 Cr\n0.011981 0.126190 0.702559 Cr\n0.514404 0.124826 0.706201 Cr\n0.509346 0.293033 0.418418 Cr\n0.007540 0.297997 0.424162 Cr\n0.011037 0.418072 0.125279 Cr\n0.509728 0.425141 0.127014 Cr\n0.765170 0.934541 0.753181 P\n0.258753 0.753501 0.818560 P\n0.266517 0.884828 0.512943 P\n0.767243 0.371835 0.884847 P\n0.763729 0.512431 0.628151 P\n0.259772 0.180924 0.933769 P\n0.745341 0.818326 0.065258 P\n0.260945 0.487095 0.371256 P\n0.261024 0.628442 0.116471 P\n0.759744 0.116430 0.487757 P\n0.744644 0.247085 0.181234 P\n0.237735 0.065425 0.247237 P\n0.780456 0.011827 0.886448 O\n0.275849 0.886601 0.874625 O\n0.735027 0.685260 0.996375 O\n0.245247 0.999397 0.627665 O\n0.574857 0.857603 0.723418 O\n0.069352 0.725714 0.865715 O\n0.960015 0.863723 0.716032 O\n0.454738 0.713725 0.850952 O\n0.239214 0.689454 0.685747 O\n0.750343 0.373276 0.001018 O\n0.460222 0.888264 0.452681 O\n0.962402 0.435527 0.886493 O\n0.285017 0.788983 0.542493 O\n0.572776 0.424445 0.865457 O\n0.071285 0.864928 0.439542 O\n0.234888 0.996333 0.311257 O\n0.783594 0.540994 0.753041 O\n0.740285 0.627997 0.629664 O\n0.258668 0.123481 0.010696 O\n0.780355 0.246209 0.789961 O\n0.455509 0.143750 0.864200 O\n0.958350 0.453266 0.565155 O\n0.069181 0.136623 0.855655 O\n0.071619 0.559833 0.425151 O\n0.570273 0.438253 0.572884 O\n0.557971 0.863149 0.140524 O\n0.460147 0.548538 0.433611 O\n0.944437 0.852163 0.136509 O\n0.279884 0.753193 0.213101 O\n0.748170 0.875826 0.988740 O\n0.240668 0.372295 0.372213 O\n0.269918 0.456043 0.244899 O\n0.745592 0.003204 0.689274 O\n0.571537 0.134637 0.560965 O\n0.070478 0.572802 0.134590 O\n0.774352 0.212667 0.458407 O\n0.458267 0.565557 0.112869 O\n0.959247 0.113976 0.548082 O\n0.236654 0.630807 0.002735 O\n0.741853 0.310802 0.313679 O\n0.943233 0.277859 0.143079 O\n0.437923 0.135338 0.280480 O\n0.557144 0.283349 0.138223 O\n0.051739 0.143210 0.281675 O\n0.735330 0.002077 0.372262 O\n0.251229 0.312969 0.001625 O\n0.730229 0.113828 0.124976 O\n0.225499 0.988462 0.114214 O\n0.298262 0.479059 0.751063 F\n0.798900 0.727102 0.479231 F\n0.797017 0.751216 0.271319 F\n0.294389 0.247829 0.726512 F\n0.291833 0.271952 0.521297 F\n0.784869 0.523467 0.250274 F\n",
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"formula_full": "Li14 Cr14 P12 O48 F6",
"formula_reduced": "Li7Cr7P6(O8F)3",
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"energy": -719.2870486200001,
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"spacegroup": 1
},
{
"id": "mp-849624",
"created_at": "2022-09-04T14:43:05.316950Z",
"structure_string": "Li8 Mn12 B12 O36\n1.0\n3.173885 8.305418 0.000000\n-3.173885 8.305418 0.000000\n0.000000 0.162797 14.313002\nLi Mn B O\n8 12 12 36\ndirect\n0.669474 0.669474 0.140995 Li\n0.685598 0.685598 0.850743 Li\n0.145871 0.145871 0.512670 Li\n0.169524 0.169524 0.140076 Li\n0.920001 0.920001 0.639943 Li\n0.394355 0.394355 0.009251 Li\n0.418982 0.418982 0.640874 Li\n0.435302 0.435302 0.350473 Li\n0.344130 0.843141 0.324722 Mn\n0.340355 0.841883 0.685769 Mn\n0.092931 0.593650 0.824181 Mn\n0.087677 0.595312 0.185137 Mn\n0.060866 0.571736 0.489382 Mn\n0.312458 0.820575 0.989922 Mn\n0.820575 0.312458 0.989922 Mn\n0.571736 0.060866 0.489382 Mn\n0.595312 0.087677 0.185137 Mn\n0.593650 0.092931 0.824181 Mn\n0.841883 0.340355 0.685769 Mn\n0.843141 0.344130 0.324722 Mn\n0.746892 0.746892 0.328864 B\n0.500508 0.500508 0.164178 B\n0.500310 0.500310 0.832100 B\n0.249518 0.747692 0.503248 B\n0.498533 0.997857 0.003172 B\n0.753100 0.753100 0.666391 B\n0.996804 0.996804 0.830425 B\n0.004684 0.004684 0.167733 B\n0.997857 0.498533 0.003172 B\n0.747692 0.249518 0.503248 B\n0.252117 0.252117 0.664151 B\n0.250724 0.250724 0.332880 B\n0.977935 0.510753 0.907452 O\n0.510391 0.510391 0.735420 O\n0.506479 0.506479 0.067078 O\n0.568397 0.568397 0.889163 O\n0.568203 0.568203 0.219168 O\n0.669187 0.669187 0.364468 O\n0.675982 0.675982 0.705823 O\n0.092482 0.550314 0.046699 O\n0.262911 0.726830 0.407475 O\n0.510753 0.977935 0.907452 O\n0.431642 0.922853 0.056937 O\n0.179634 0.675127 0.556605 O\n0.303601 0.840078 0.546743 O\n0.760454 0.760454 0.232048 O\n0.811785 0.811785 0.388814 O\n0.818981 0.818981 0.725081 O\n0.068075 0.068075 0.231088 O\n0.766571 0.766571 0.571169 O\n0.919734 0.919734 0.867408 O\n0.925541 0.925541 0.196260 O\n0.009652 0.009652 0.733615 O\n0.174995 0.174995 0.375113 O\n0.025242 0.025242 0.073711 O\n0.062166 0.062166 0.889741 O\n0.173721 0.173721 0.696278 O\n0.840078 0.303601 0.546743 O\n0.675127 0.179634 0.556605 O\n0.922853 0.431642 0.056937 O\n0.726830 0.262911 0.407475 O\n0.550314 0.092482 0.046699 O\n0.264283 0.264283 0.567261 O\n0.317711 0.317711 0.723549 O\n0.319449 0.319449 0.389062 O\n0.423840 0.423840 0.872436 O\n0.259781 0.259781 0.236308 O\n0.424569 0.424569 0.206924 O\n",
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"formula_full": "Li8 Mn12 B12 O36",
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"spacegroup": 8
},
{
"id": "mp-720198",
"created_at": "2022-09-04T14:42:21.082361Z",
"structure_string": "Ca8 Nd8 Mn16 O48\n1.0\n30.929310 0.000000 0.000000\n0.000000 5.443561 0.000000\n0.000000 0.019853 5.500604\nCa Nd Mn O\n8 8 16 48\ndirect\n0.000000 0.988527 0.039423 Ca\n0.749779 0.509594 0.541479 Ca\n0.250221 0.509594 0.541479 Ca\n0.500000 0.509720 0.541389 Ca\n0.124276 0.010377 0.959684 Ca\n0.374922 0.010092 0.958628 Ca\n0.625078 0.010092 0.958628 Ca\n0.875724 0.010377 0.959684 Ca\n0.249803 0.989938 0.040376 Nd\n0.500000 0.989860 0.040439 Nd\n0.750197 0.989938 0.040376 Nd\n0.000000 0.508067 0.541056 Nd\n0.375038 0.490346 0.459558 Nd\n0.624962 0.490346 0.459558 Nd\n0.125736 0.490879 0.459302 Nd\n0.874264 0.490879 0.459302 Nd\n0.062539 0.999972 0.499997 Mn\n0.937447 0.500241 0.000394 Mn\n0.062553 0.500241 0.000394 Mn\n0.187479 0.498948 0.998004 Mn\n0.437504 0.499422 0.998422 Mn\n0.562496 0.499422 0.998422 Mn\n0.687391 0.499965 0.998358 Mn\n0.312609 0.499965 0.998358 Mn\n0.812521 0.498948 0.998004 Mn\n0.937461 0.999972 0.499997 Mn\n0.187608 0.998957 0.502121 Mn\n0.437521 0.999729 0.501344 Mn\n0.687551 0.000038 0.501520 Mn\n0.312449 0.000038 0.501520 Mn\n0.562479 0.999729 0.501344 Mn\n0.812392 0.998957 0.502121 Mn\n0.125042 0.920696 0.520672 O\n0.625023 0.919758 0.518579 O\n0.374977 0.919758 0.518579 O\n0.874958 0.920696 0.520672 O\n0.050793 0.779599 0.780965 O\n0.301903 0.784767 0.785023 O\n0.198237 0.782857 0.784577 O\n0.949207 0.779599 0.780965 O\n0.551876 0.784419 0.784811 O\n0.801763 0.782857 0.784577 O\n0.698097 0.784767 0.785023 O\n0.448124 0.784419 0.784811 O\n0.947070 0.711659 0.287867 O\n0.198280 0.714570 0.284380 O\n0.448406 0.716116 0.284105 O\n0.698363 0.716589 0.283629 O\n0.052930 0.711659 0.287867 O\n0.301637 0.716589 0.283629 O\n0.551594 0.716116 0.284105 O\n0.801720 0.714570 0.284380 O\n0.625006 0.581369 0.019254 O\n0.125013 0.581625 0.017126 O\n0.374994 0.581369 0.019254 O\n0.874987 0.581625 0.017126 O\n0.000000 0.417356 0.984441 O\n0.749977 0.419600 0.981372 O\n0.250023 0.419600 0.981372 O\n0.500000 0.419309 0.981137 O\n0.072115 0.289647 0.711370 O\n0.323041 0.284901 0.714934 O\n0.573099 0.284371 0.715041 O\n0.822948 0.283041 0.715948 O\n0.177052 0.283041 0.715948 O\n0.676959 0.284901 0.714934 O\n0.426901 0.284371 0.715041 O\n0.927885 0.289647 0.711370 O\n0.176635 0.214545 0.214888 O\n0.426552 0.215949 0.215978 O\n0.676599 0.216609 0.216073 O\n0.925662 0.222189 0.220602 O\n0.074338 0.222189 0.220602 O\n0.573448 0.215949 0.215978 O\n0.823365 0.214545 0.214888 O\n0.323401 0.216609 0.216073 O\n0.000000 0.077355 0.477480 O\n0.250028 0.080966 0.480598 O\n0.749972 0.080966 0.480598 O\n0.500000 0.081135 0.480673 O\n",
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"volume": 926.1124140147515,
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"formula_full": "Ca8 Nd8 Mn16 O48",
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},
{
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"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -503.53206264,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 56.0014059,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:40.394000Z",
"spacegroup": 8
},
{
"id": "mp-1003923",
"created_at": "2022-09-04T14:46:15.614520Z",
"structure_string": "Ca4 Mn16 O32\n1.0\n-6.265685 0.000000 0.000000\n-0.101817 -10.379407 0.000000\n0.482232 3.330011 10.115217\nCa Mn O\n4 16 32\ndirect\n0.731753 0.433838 0.542903 Ca\n0.248099 0.911975 0.556879 Ca\n0.205044 0.446530 0.037641 Ca\n0.769378 0.920311 0.059237 Ca\n0.742183 0.003923 0.749584 Mn\n0.256312 0.493466 0.750494 Mn\n0.259458 0.004184 0.253720 Mn\n0.730754 0.502162 0.236729 Mn\n0.715016 0.249744 0.986036 Mn\n0.287145 0.749959 0.009832 Mn\n0.229336 0.239528 0.487056 Mn\n0.771938 0.760878 0.507579 Mn\n0.484557 0.237931 0.736928 Mn\n0.020780 0.752626 0.763560 Mn\n0.977455 0.242638 0.239143 Mn\n0.531329 0.761511 0.265065 Mn\n0.980348 0.236817 0.732909 Mn\n0.519283 0.754648 0.766510 Mn\n0.472528 0.244875 0.232967 Mn\n0.025898 0.759558 0.268235 Mn\n0.522973 0.121808 0.851049 O\n0.106616 0.608203 0.898414 O\n0.048668 0.104908 0.365661 O\n0.572660 0.639269 0.373849 O\n0.934106 0.141984 0.864211 O\n0.523601 0.679276 0.907703 O\n0.450611 0.144376 0.364663 O\n0.010538 0.685884 0.409699 O\n0.721127 0.131485 0.648184 O\n0.270764 0.642071 0.678140 O\n0.226810 0.127274 0.151990 O\n0.771654 0.657467 0.172928 O\n0.685446 0.349732 0.861878 O\n0.224538 0.854184 0.894909 O\n0.183918 0.345631 0.370797 O\n0.731983 0.868376 0.391146 O\n0.012408 0.337138 0.608967 O\n0.548849 0.860208 0.638889 O\n0.490748 0.343355 0.103574 O\n0.067255 0.859473 0.140732 O\n0.443010 0.360477 0.624129 O\n0.947745 0.893452 0.641891 O\n0.911864 0.378148 0.110260 O\n0.478112 0.882198 0.151753 O\n0.266129 0.134924 0.613186 O\n0.800161 0.652496 0.632316 O\n0.754286 0.144030 0.110063 O\n0.318395 0.652309 0.143509 O\n0.239163 0.340938 0.824725 O\n0.769011 0.872798 0.845921 O\n0.721752 0.360185 0.323752 O\n0.286570 0.868823 0.348124 O\n",
"nsites": 52,
"nelements": 3,
"elements": [
"Ca",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O",
"density": 3.9158767307388254,
"density_atomic": 0.07904729995573631,
"volume": 657.833980782622,
"volume_molar": 7.618401594200162,
"formula_full": "Ca4 Mn16 O32",
"formula_reduced": "CaMn4O8",
"formula_anonymous": "AB4C8",
"energy": -422.7141791100001,
"energy_per_atom": -8.129118829038463,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -374.04217911,
"band_gap": 0.2531999999999996,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 56.0012904,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:29.050000Z",
"spacegroup": 1
}
]
}