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{
"id": "mp-531125",
"created_at": "2022-09-04T14:44:19.555636Z",
"structure_string": "Ag28 Pb12 O36\n1.0\n8.865848 0.000000 0.000000\n-0.672220 8.858498 0.000000\n-2.128522 -2.226074 15.642281\nAg Pb O\n28 12 36\ndirect\n0.583388 0.584570 0.835364 Ag\n0.247434 0.247768 0.498548 Ag\n0.334495 0.333249 0.835297 Ag\n0.162776 0.164228 0.665201 Ag\n0.081786 0.083333 0.833119 Ag\n0.918214 0.916667 0.166881 Ag\n0.533947 0.300992 0.666095 Ag\n0.801376 0.034611 0.663854 Ag\n0.837224 0.835772 0.334799 Ag\n0.752566 0.752232 0.501452 Ag\n0.834403 0.833417 0.833419 Ag\n0.665505 0.666751 0.164703 Ag\n0.466053 0.699008 0.333905 Ag\n0.666404 0.668701 0.666346 Ag\n0.198624 0.965389 0.336146 Ag\n0.500000 0.500000 0.500000 Ag\n0.416612 0.415430 0.164636 Ag\n0.333596 0.331299 0.333654 Ag\n0.031883 0.797593 0.668147 Ag\n0.132445 0.365466 0.999730 Ag\n0.867555 0.634534 0.000270 Ag\n0.300575 0.530863 0.667104 Ag\n0.165597 0.166583 0.166581 Ag\n0.968117 0.202407 0.331853 Ag\n0.000000 0.000000 0.000000 Ag\n0.699425 0.469137 0.332896 Ag\n0.629053 0.863026 0.999948 Ag\n0.370947 0.136974 0.000052 Ag\n0.944078 0.443999 0.778735 Pb\n0.718530 0.223746 0.891036 Pb\n0.616729 0.110618 0.446753 Pb\n0.443438 0.944645 0.776957 Pb\n0.383271 0.889382 0.553247 Pb\n0.281470 0.776254 0.108964 Pb\n0.227613 0.721658 0.891394 Pb\n0.111196 0.615756 0.445253 Pb\n0.055922 0.556001 0.221265 Pb\n0.888804 0.384244 0.554747 Pb\n0.772387 0.278342 0.108606 Pb\n0.556562 0.055355 0.223043 Pb\n0.160131 0.466888 0.875578 O\n0.073762 0.381857 0.667152 O\n0.778005 0.470480 0.875542 O\n0.884160 0.196877 0.793630 O\n0.821915 0.137478 0.543195 O\n0.744071 0.050626 0.334290 O\n0.592804 0.278611 0.999432 O\n0.507251 0.199761 0.791674 O\n0.443962 0.136433 0.540465 O\n0.658639 0.966958 0.873895 O\n0.556038 0.863567 0.459535 O\n0.492749 0.800239 0.208326 O\n0.571071 0.884206 0.665317 O\n0.407196 0.721389 0.000568 O\n0.255929 0.949374 0.665710 O\n0.278342 0.969819 0.873762 O\n0.178085 0.862522 0.456805 O\n0.115840 0.803123 0.206370 O\n0.388392 0.696850 0.792289 O\n0.326024 0.632620 0.542656 O\n0.221995 0.529520 0.124458 O\n0.240009 0.547315 0.333414 O\n0.090885 0.784363 0.999783 O\n0.926238 0.618143 0.332848 O\n0.010993 0.698768 0.794425 O\n0.839869 0.533112 0.124422 O\n0.945454 0.634840 0.541929 O\n0.054546 0.365160 0.458071 O\n0.989007 0.301232 0.205575 O\n0.909115 0.215637 0.000217 O\n0.759991 0.452685 0.666586 O\n0.673976 0.367380 0.457344 O\n0.611608 0.303150 0.207711 O\n0.721658 0.030181 0.126238 O\n0.428929 0.115794 0.334683 O\n0.341361 0.033042 0.126105 O\n",
"nsites": 76,
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"elements": [
"Ag",
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"O"
],
"chemical_system": "Ag-O-Pb",
"density": 8.221748392782349,
"density_atomic": 0.06186330757081352,
"volume": 1228.5149789801414,
"volume_molar": 9.73459227524586,
"formula_full": "Ag28 Pb12 O36",
"formula_reduced": "Ag7(PbO3)3",
"formula_anonymous": "A3B7C9",
"energy": -364.03631203,
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"updated_at": "2021-11-28T01:36:35.583000Z",
"spacegroup": 2
},
{
"id": "mp-1199298",
"created_at": "2022-09-04T14:44:28.873925Z",
"structure_string": "Cu4 H24 C12 S4 Br12 N12\n1.0\n-6.219133 0.000000 0.377036\n0.191625 0.000000 -12.759360\n0.000000 -13.480865 0.000000\nCu H C S Br N\n4 24 12 4 12 12\ndirect\n0.245833 0.040922 0.935671 Cu\n0.745833 0.540922 0.564329 Cu\n0.754167 0.959078 0.064329 Cu\n0.254167 0.459078 0.435671 Cu\n0.642040 0.253121 0.226049 H\n0.142040 0.753121 0.273951 H\n0.357960 0.746879 0.773951 H\n0.857960 0.246879 0.726049 H\n0.817268 0.356284 0.257018 H\n0.317268 0.856284 0.242982 H\n0.182732 0.643716 0.742982 H\n0.682732 0.143716 0.757018 H\n0.819879 0.301433 0.144272 H\n0.319879 0.801433 0.355728 H\n0.180121 0.698567 0.855728 H\n0.680121 0.198567 0.644272 H\n0.094704 0.591013 0.026544 H\n0.594704 0.091013 0.473456 H\n0.905296 0.408987 0.973456 H\n0.405296 0.908987 0.526544 H\n0.282793 0.676027 0.095486 H\n0.782793 0.176027 0.404514 H\n0.717207 0.323973 0.904514 H\n0.217207 0.823973 0.595486 H\n0.059592 0.606323 0.155700 H\n0.559592 0.106323 0.344300 H\n0.940408 0.393677 0.844300 H\n0.440408 0.893677 0.655700 H\n0.312706 0.511709 0.114781 C\n0.812706 0.011709 0.385219 C\n0.687294 0.488291 0.885219 C\n0.187294 0.988291 0.614781 C\n0.555749 0.389256 0.162485 C\n0.055749 0.889256 0.337515 C\n0.444251 0.610744 0.837515 C\n0.944251 0.110744 0.662485 C\n0.181318 0.601982 0.096968 C\n0.681318 0.101982 0.403032 C\n0.818682 0.398018 0.903032 C\n0.318682 0.898018 0.596968 C\n0.532182 0.517753 0.195014 S\n0.032182 0.017753 0.304986 S\n0.467818 0.482247 0.804986 S\n0.967818 0.982247 0.695014 S\n0.518674 0.941400 0.858854 Br\n0.018674 0.441400 0.641146 Br\n0.481326 0.058600 0.141146 Br\n0.981326 0.558600 0.358854 Br\n0.945705 0.125316 0.012152 Br\n0.445705 0.625316 0.487848 Br\n0.054295 0.874684 0.987848 Br\n0.554295 0.374684 0.512152 Br\n0.353108 0.199781 0.845516 Br\n0.853108 0.699781 0.654484 Br\n0.646892 0.800219 0.154484 Br\n0.146892 0.300219 0.345516 Br\n0.274618 0.419424 0.071963 N\n0.774618 0.919424 0.428037 N\n0.725382 0.580576 0.928037 N\n0.225382 0.080576 0.571963 N\n0.415965 0.348823 0.099194 N\n0.915965 0.848823 0.400806 N\n0.584035 0.651177 0.900806 N\n0.084035 0.151177 0.599194 N\n0.718657 0.323035 0.200464 N\n0.218657 0.823035 0.299536 N\n0.281343 0.676965 0.799536 N\n0.781343 0.176965 0.700464 N\n",
"nsites": 68,
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"elements": [
"Cu",
"H",
"C",
"S",
"Br",
"N"
],
"chemical_system": "Br-C-Cu-H-N-S",
"density": 2.6066352984326144,
"density_atomic": 0.06362503281979093,
"volume": 1068.7617276772266,
"volume_molar": 9.465049357313305,
"formula_full": "Cu4 H24 C12 S4 Br12 N12",
"formula_reduced": "CuH6C3S(BrN)3",
"formula_anonymous": "ABC3D3E3F6",
"energy": -364.0270642,
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"energy_uncorrected": -351.2750642,
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"updated_at": "2021-11-28T01:36:33.732000Z",
"spacegroup": 14
},
{
"id": "mp-759655",
"created_at": "2022-09-04T14:42:04.329295Z",
"structure_string": "Ni17 As6 O32\n1.0\n-9.928133 -0.008345 -0.005144\n0.000000 -3.162732 5.131069\n-3.643584 8.265444 5.094724\nNi As O\n17 6 32\ndirect\n0.740102 0.500000 0.751138 Ni\n0.743689 0.243514 0.504522 Ni\n0.743689 0.756486 0.504522 Ni\n0.734081 0.000000 0.254954 Ni\n0.736013 0.251724 0.004286 Ni\n0.736013 0.748276 0.004286 Ni\n0.263987 0.748276 0.995714 Ni\n0.263987 0.251724 0.995714 Ni\n0.265919 0.000000 0.745046 Ni\n0.256311 0.756486 0.495478 Ni\n0.256311 0.243514 0.495478 Ni\n0.259898 0.500000 0.248862 Ni\n0.999293 0.757813 0.741758 Ni\n0.999293 0.242187 0.741758 Ni\n0.000707 0.242187 0.258242 Ni\n0.000707 0.757813 0.258242 Ni\n0.000000 0.500000 0.000000 Ni\n0.578511 0.000000 0.807648 As\n0.575794 0.500000 0.310143 As\n0.424206 0.500000 0.689857 As\n0.421489 0.000000 0.192352 As\n0.000000 0.500000 0.500000 As\n0.000000 0.000000 0.000000 As\n0.883972 0.000000 0.890800 O\n0.871132 0.500000 0.878193 O\n0.881165 0.287124 0.615329 O\n0.881165 0.712876 0.615329 O\n0.884982 0.500000 0.389383 O\n0.860939 0.000000 0.367468 O\n0.628724 0.237253 0.869584 O\n0.628724 0.762747 0.869584 O\n0.885297 0.778777 0.111329 O\n0.885297 0.221223 0.111329 O\n0.628174 0.000000 0.632352 O\n0.613454 0.500000 0.627448 O\n0.629446 0.735615 0.370135 O\n0.629446 0.264385 0.370135 O\n0.388000 0.000000 0.871825 O\n0.370404 0.500000 0.866951 O\n0.629596 0.500000 0.133049 O\n0.612000 0.000000 0.128175 O\n0.370554 0.264385 0.629865 O\n0.370554 0.735615 0.629865 O\n0.386546 0.500000 0.372552 O\n0.371826 0.000000 0.367648 O\n0.114703 0.778777 0.888671 O\n0.114703 0.221223 0.888671 O\n0.371276 0.762747 0.130416 O\n0.371276 0.237253 0.130416 O\n0.139061 0.000000 0.632532 O\n0.115018 0.500000 0.610617 O\n0.118835 0.287124 0.384671 O\n0.118835 0.712876 0.384671 O\n0.128868 0.500000 0.121807 O\n0.116028 0.000000 0.109200 O\n",
"nsites": 55,
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"elements": [
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"As",
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],
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"density": 5.597428663292535,
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"volume": 581.2474619918214,
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"formula_full": "Ni17 As6 O32",
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"energy": -364.01794179,
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"spacegroup": 10
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{
"id": "mp-1200960",
"created_at": "2022-09-04T14:41:04.594305Z",
"structure_string": "K4 Na4 Sm8 Nb4 O26\n1.0\n2.862334 12.224039 0.000000\n-2.862334 12.224039 0.000000\n0.000000 5.046083 10.147441\nK Na Sm Nb O\n4 4 8 4 26\ndirect\n0.800945 0.697746 0.366651 K\n0.302254 0.199055 0.133349 K\n0.199055 0.302254 0.633349 K\n0.697746 0.800945 0.866651 K\n0.878343 0.803697 0.023208 Na\n0.196303 0.121657 0.476792 Na\n0.121657 0.196303 0.976792 Na\n0.803697 0.878343 0.523208 Na\n0.608862 0.516775 0.549844 Sm\n0.483225 0.391138 0.950156 Sm\n0.391138 0.483225 0.450156 Sm\n0.516775 0.608862 0.049844 Sm\n0.974564 0.900432 0.171947 Sm\n0.099568 0.025436 0.328053 Sm\n0.025436 0.099568 0.828053 Sm\n0.900432 0.974564 0.671947 Sm\n0.684560 0.617332 0.216974 Nb\n0.382668 0.315440 0.283026 Nb\n0.315440 0.382668 0.783026 Nb\n0.617332 0.684560 0.716974 Nb\n0.906221 0.357189 0.359975 O\n0.642811 0.093779 0.140025 O\n0.093779 0.642811 0.640025 O\n0.357189 0.906221 0.859975 O\n0.860410 0.408209 0.622896 O\n0.591791 0.139590 0.877104 O\n0.139590 0.591791 0.377104 O\n0.408209 0.860410 0.122896 O\n0.178225 0.561740 0.137812 O\n0.438260 0.821775 0.362188 O\n0.821775 0.438260 0.862188 O\n0.561740 0.178225 0.637812 O\n0.799109 0.672132 0.123435 O\n0.327868 0.200891 0.376565 O\n0.200891 0.327868 0.876565 O\n0.672132 0.799109 0.623435 O\n0.241759 0.758241 0.250000 O\n0.758241 0.241759 0.750000 O\n0.369804 0.832097 0.659159 O\n0.167903 0.630196 0.840841 O\n0.630196 0.167903 0.340841 O\n0.832097 0.369804 0.159159 O\n0.750581 0.247541 0.477126 O\n0.752459 0.249419 0.022874 O\n0.249419 0.752459 0.522874 O\n0.247541 0.750581 0.977126 O\n",
"nsites": 46,
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"formula_full": "K4 Na4 Sm8 Nb4 O26",
"formula_reduced": "K2Na2Sm4Nb2O13",
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{
"id": "mp-1667051",
"created_at": "2022-09-04T14:44:01.909084Z",
"structure_string": "Sr8 La2 Mn10 O26\n1.0\n0.000301 -7.658940 -0.000005\n8.886141 -0.000350 -0.050092\n-0.006716 -3.829463 8.853639\nSr La Mn O\n8 2 10 26\ndirect\n0.797919 0.317546 0.897303 Sr\n0.304800 0.317529 0.897288 Sr\n0.201819 0.684571 0.099472 Sr\n0.698706 0.684578 0.099486 Sr\n0.896340 0.887617 0.706421 Sr\n0.397193 0.887623 0.706412 Sr\n0.102406 0.112442 0.296701 Sr\n0.600902 0.112457 0.296725 Sr\n0.997549 0.498376 0.503029 La\n0.499424 0.498289 0.503061 La\n0.099727 0.605229 0.800568 Mn\n0.900977 0.393695 0.198071 Mn\n0.697949 0.191975 0.604194 Mn\n0.302754 0.804144 0.394438 Mn\n0.803021 0.801790 0.393865 Mn\n0.498823 0.005638 0.002382 Mn\n0.999557 0.999134 0.000861 Mn\n0.600295 0.607036 0.799403 Mn\n0.399891 0.396918 0.200228 Mn\n0.196256 0.193050 0.607522 Mn\n0.505133 0.507534 0.989757 O\n0.003280 0.502631 0.993501 O\n0.156867 0.418666 0.686432 O\n0.663008 0.408792 0.673935 O\n0.342485 0.583197 0.314907 O\n0.842648 0.581425 0.314663 O\n0.956639 0.160108 0.589577 O\n0.453872 0.160184 0.589549 O\n0.041189 0.835658 0.413668 O\n0.545045 0.835719 0.413699 O\n0.099419 0.080943 0.801269 O\n0.598732 0.091024 0.802612 O\n0.398866 0.920479 0.202180 O\n0.899996 0.912963 0.199861 O\n0.043122 0.801141 0.913574 O\n0.541806 0.813939 0.916441 O\n0.456116 0.204860 0.087915 O\n0.958050 0.196246 0.083944 O\n0.201307 0.715230 0.597339 O\n0.701558 0.714051 0.596859 O\n0.294061 0.281062 0.411788 O\n0.797949 0.271250 0.404142 O\n0.859273 0.602634 0.790397 O\n0.350299 0.602738 0.790467 O\n0.146245 0.398936 0.207020 O\n0.646728 0.398951 0.207075 O\n",
"nsites": 46,
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"formula_full": "Sr8 La2 Mn10 O26",
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{
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"id": "mp-759918",
"created_at": "2022-09-04T14:39:43.579880Z",
"structure_string": "Li6 Sb6 P8 O32\n1.0\n9.086312 0.000000 0.000000\n0.000000 7.867389 0.000000\n0.000000 0.478819 10.505724\nLi Sb P O\n6 6 8 32\ndirect\n0.623172 0.149636 0.155830 Li\n0.123172 0.850364 0.844170 Li\n0.876755 0.623264 0.414504 Li\n0.882233 0.649313 0.906373 Li\n0.376755 0.376736 0.585496 Li\n0.382233 0.350687 0.093627 Li\n0.034891 0.268467 0.629788 Sb\n0.996983 0.264848 0.113744 Sb\n0.635969 0.126338 0.667624 Sb\n0.135969 0.873662 0.332376 Sb\n0.534891 0.731533 0.370212 Sb\n0.496983 0.735152 0.886256 Sb\n0.796010 0.033536 0.388896 P\n0.804057 0.035790 0.904847 P\n0.296010 0.966464 0.611104 P\n0.304057 0.964210 0.095153 P\n0.709558 0.546582 0.638398 P\n0.691150 0.541818 0.138872 P\n0.191150 0.458182 0.861128 P\n0.209558 0.453418 0.361602 P\n0.820383 0.175811 0.789944 O\n0.856611 0.163957 0.290679 O\n0.790032 0.124502 0.520518 O\n0.390239 0.129123 0.591118 O\n0.814286 0.130132 0.032500 O\n0.418982 0.102595 0.104014 O\n0.135113 0.017031 0.650731 O\n0.640817 0.976020 0.887808 O\n0.140817 0.023980 0.112192 O\n0.635113 0.982969 0.349269 O\n0.890239 0.870877 0.408882 O\n0.290032 0.875498 0.479482 O\n0.918982 0.897405 0.895986 O\n0.356611 0.836043 0.709321 O\n0.314286 0.869868 0.967500 O\n0.320383 0.824189 0.210056 O\n0.635637 0.688320 0.547159 O\n0.721283 0.608184 0.773279 O\n0.623100 0.696363 0.059907 O\n0.087125 0.609676 0.856286 O\n0.712975 0.607177 0.280951 O\n0.097666 0.612888 0.363387 O\n0.357966 0.500259 0.421694 O\n0.857966 0.499741 0.578306 O\n0.347011 0.493722 0.915494 O\n0.847011 0.506278 0.084506 O\n0.597666 0.387112 0.636613 O\n0.212975 0.392823 0.719049 O\n0.587125 0.390324 0.143714 O\n0.221283 0.391816 0.226721 O\n0.135637 0.311680 0.452841 O\n0.123100 0.303637 0.940093 O\n",
"nsites": 52,
"nelements": 4,
"elements": [
"Li",
"Sb",
"P",
"O"
],
"chemical_system": "Li-O-P-Sb",
"density": 3.38732647519147,
"density_atomic": 0.06924032330300955,
"volume": 751.0074696277422,
"volume_molar": 8.697447488287862,
"formula_full": "Li6 Sb6 P8 O32",
"formula_reduced": "Li3Sb3(PO4)4",
"formula_anonymous": "A3B3C4D16",
"energy": -363.94224838,
"energy_per_atom": -6.998889391923077,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -341.95824838,
"band_gap": 2.6768,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004475,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:35.897000Z",
"spacegroup": 4
}
]
}