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{
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{
"id": "mp-1228161",
"created_at": "2022-09-04T14:47:30.393958Z",
"structure_string": "Ba6 Ca3 Cu6 Hg3 O19\n1.0\n2.727882 8.221796 0.000000\n-2.727882 8.221796 0.000000\n0.000000 5.489732 12.893836\nBa Ca Cu Hg O\n6 3 6 3 19\ndirect\n0.569205 0.569205 0.792407 Ba\n0.906611 0.906611 0.780692 Ba\n0.239613 0.239613 0.780450 Ba\n0.760387 0.760387 0.219550 Ba\n0.093389 0.093389 0.219308 Ba\n0.430795 0.430795 0.207593 Ba\n0.666143 0.666143 0.501659 Ca\n0.000000 0.000000 0.500000 Ca\n0.333857 0.333857 0.498341 Ca\n0.792027 0.792027 0.622467 Cu\n0.125481 0.125481 0.623688 Cu\n0.459629 0.459629 0.622461 Cu\n0.874519 0.874519 0.376312 Cu\n0.207973 0.207973 0.377533 Cu\n0.540371 0.540371 0.377539 Cu\n0.000000 0.000000 0.000000 Hg\n0.338193 0.338193 0.000011 Hg\n0.661807 0.661807 0.999989 Hg\n0.962373 0.458616 0.621066 O\n0.290612 0.793990 0.621002 O\n0.625656 0.125994 0.622273 O\n0.458616 0.962373 0.621066 O\n0.793990 0.290612 0.621002 O\n0.125994 0.625656 0.622273 O\n0.037627 0.541384 0.378934 O\n0.374344 0.874006 0.377727 O\n0.709388 0.206010 0.378998 O\n0.541384 0.037627 0.378934 O\n0.874006 0.374344 0.377727 O\n0.206010 0.709388 0.378998 O\n0.723179 0.723179 0.841591 O\n0.053247 0.053247 0.840315 O\n0.382444 0.382444 0.841623 O\n0.946753 0.946753 0.159685 O\n0.276821 0.276821 0.158409 O\n0.617556 0.617556 0.158377 O\n0.500000 0.500000 0.000000 O\n",
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"updated_at": "2021-11-28T01:38:15.944000Z",
"spacegroup": 12
},
{
"id": "mp-1176379",
"created_at": "2022-09-04T14:47:40.074960Z",
"structure_string": "Na6 Mn4 P4 C4 O28\n1.0\n6.579794 0.000000 0.000000\n0.000000 10.256055 0.000000\n0.000000 5.017497 9.107475\nNa Mn P C O\n6 4 4 4 28\ndirect\n0.222093 0.756501 0.245013 Na\n0.777907 0.756501 0.745013 Na\n0.740174 0.239305 0.257292 Na\n0.259153 0.238573 0.259634 Na\n0.740847 0.238573 0.759634 Na\n0.259826 0.239305 0.757292 Na\n0.502400 0.655237 0.066640 Mn\n0.497600 0.655237 0.566640 Mn\n0.998422 0.351667 0.432710 Mn\n0.001578 0.351667 0.932710 Mn\n0.999949 0.575742 0.068267 P\n0.000051 0.575742 0.568267 P\n0.497933 0.427584 0.429046 P\n0.502067 0.427584 0.929046 P\n0.498360 0.923596 0.903021 C\n0.501640 0.923596 0.403021 C\n0.000182 0.078585 0.595339 C\n0.999818 0.078585 0.095339 C\n0.000288 0.942559 0.673478 O\n0.999712 0.942559 0.173478 O\n0.487663 0.859229 0.046874 O\n0.512337 0.859229 0.546874 O\n0.508729 0.825171 0.856700 O\n0.491271 0.825171 0.356700 O\n0.187624 0.668405 0.062308 O\n0.811877 0.672048 0.051373 O\n0.188123 0.672048 0.551373 O\n0.812376 0.668405 0.562308 O\n0.000401 0.536796 0.439630 O\n0.490606 0.575798 0.283845 O\n0.999599 0.536796 0.939630 O\n0.509394 0.575798 0.783845 O\n0.997046 0.424130 0.214103 O\n0.501377 0.460962 0.062070 O\n0.002954 0.424130 0.714103 O\n0.498623 0.460962 0.562070 O\n0.685929 0.331802 0.440156 O\n0.311890 0.328177 0.443920 O\n0.688110 0.328177 0.943920 O\n0.314071 0.331802 0.940156 O\n0.999555 0.176524 0.644623 O\n0.000445 0.176524 0.144623 O\n0.999771 0.148926 0.449255 O\n0.000229 0.148926 0.949255 O\n0.499686 0.061826 0.820842 O\n0.500314 0.061826 0.320842 O\n",
"nsites": 46,
"nelements": 5,
"elements": [
"Na",
"Mn",
"P",
"C",
"O"
],
"chemical_system": "C-Mn-Na-O-P",
"density": 2.641343756477165,
"density_atomic": 0.07484576053855464,
"volume": 614.5972686897131,
"volume_molar": 8.046067962523898,
"formula_full": "Na6 Mn4 P4 C4 O28",
"formula_reduced": "Na3Mn2P2(CO7)2",
"formula_anonymous": "A2B2C2D3E14",
"energy": -344.82034547,
"energy_per_atom": -7.49609446673913,
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"updated_at": "2021-11-28T01:38:15.615000Z",
"spacegroup": 7
},
{
"id": "mp-1029274",
"created_at": "2022-09-04T14:47:30.079308Z",
"structure_string": "Te2 Mo2 W2 Se2 S4\n1.0\n1.653180 -2.863393 0.000000\n1.653180 2.863393 0.000000\n0.000000 0.000000 37.629799\nTe Mo W Se S\n2 2 2 2 4\ndirect\n0.333333 0.666667 0.043114 Te\n0.333333 0.666667 0.144626 Te\n0.000000 0.000000 0.093861 Mo\n0.000000 0.000000 0.469655 Mo\n0.333333 0.666667 0.281860 W\n0.333333 0.666667 0.657541 W\n0.000000 0.000000 0.326669 Se\n0.000000 0.000000 0.237016 Se\n0.000000 0.000000 0.698295 S\n0.333333 0.666667 0.429011 S\n0.333333 0.666667 0.510334 S\n0.000000 0.000000 0.616767 S\n",
"nsites": 12,
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"elements": [
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"W",
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"S"
],
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"density": 5.131564036355437,
"density_atomic": 0.03368358052925567,
"volume": 356.2566630818084,
"volume_molar": 17.878564764721215,
"formula_full": "Te2 Mo2 W2 Se2 S4",
"formula_reduced": "TeMoWSeS2",
"formula_anonymous": "ABCDE2",
"energy": -88.1328532,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:38:14.855000Z",
"spacegroup": 156
},
{
"id": "mp-1042478",
"created_at": "2022-09-04T14:47:29.186190Z",
"structure_string": "Ba1 Al1 Cu1 Ni1 O5\n1.0\n3.716179 0.000000 0.000000\n0.000000 3.716179 0.000000\n0.000000 0.000000 7.620072\nBa Al Cu Ni O\n1 1 1 1 5\ndirect\n0.000000 0.000000 0.975852 Ba\n0.000000 0.000000 0.479568 Al\n0.500000 0.500000 0.246084 Cu\n0.500000 0.500000 0.688288 Ni\n0.000000 0.500000 0.620342 O\n0.500000 0.000000 0.620342 O\n0.000000 0.500000 0.302970 O\n0.500000 0.000000 0.302970 O\n0.500000 0.500000 0.951498 O\n",
"nsites": 9,
"nelements": 5,
"elements": [
"Ba",
"Al",
"Cu",
"Ni",
"O"
],
"chemical_system": "Al-Ba-Cu-Ni-O",
"density": 5.78394294035521,
"density_atomic": 0.08552442931481258,
"volume": 105.23309038253035,
"volume_molar": 7.041427587704445,
"formula_full": "Ba1 Al1 Cu1 Ni1 O5",
"formula_reduced": "BaAlCuNiO5",
"formula_anonymous": "ABCDE5",
"energy": -56.65047815,
"energy_per_atom": -6.294497572222222,
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"updated_at": "2021-11-28T01:38:12.655000Z",
"spacegroup": 99
},
{
"id": "mp-1227198",
"created_at": "2022-09-04T14:47:30.077069Z",
"structure_string": "Ca2 La2 Ga2 Cu2 O10\n1.0\n8.072710 3.863238 0.000000\n-8.072710 3.863238 0.000000\n0.000000 3.656549 3.846437\nCa La Ga Cu O\n2 2 2 2 10\ndirect\n0.863480 0.583259 0.035339 Ca\n0.583259 0.863480 0.035339 Ca\n0.127490 0.421737 0.978906 La\n0.421737 0.127490 0.978906 La\n0.812524 0.812524 0.482967 Ga\n0.186184 0.186184 0.601899 Ga\n0.999470 0.500611 0.499161 Cu\n0.500611 0.999470 0.499161 Cu\n0.779147 0.579762 0.532784 O\n0.226182 0.425795 0.390464 O\n0.425795 0.226182 0.390464 O\n0.579762 0.779147 0.532784 O\n0.760634 0.240552 0.997900 O\n0.236228 0.755434 0.506781 O\n0.755434 0.236228 0.506781 O\n0.240552 0.760634 0.997900 O\n0.130744 0.130744 0.020976 O\n0.870769 0.870769 0.781489 O\n",
"nsites": 18,
"nelements": 5,
"elements": [
"Ca",
"La",
"Ga",
"Cu",
"O"
],
"chemical_system": "Ca-Cu-Ga-La-O",
"density": 5.4297773762288895,
"density_atomic": 0.07502622068494444,
"volume": 239.91612313229675,
"volume_molar": 8.02671480053435,
"formula_full": "Ca2 La2 Ga2 Cu2 O10",
"formula_reduced": "CaLaGaCuO5",
"formula_anonymous": "ABCDE5",
"energy": -125.31804288,
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"updated_at": "2021-11-28T01:38:09.469000Z",
"spacegroup": 8
},
{
"id": "mp-732271",
"created_at": "2022-09-04T14:47:30.053742Z",
"structure_string": "Sn4 C4 S4 N8 Cl8\n1.0\n15.397197 0.000000 0.000000\n0.000000 6.018967 0.000000\n0.000000 2.334373 8.329373\nSn C S N Cl\n4 4 4 8 8\ndirect\n0.755927 0.104748 0.128720 Sn\n0.255927 0.895252 0.371280 Sn\n0.244073 0.895252 0.871280 Sn\n0.744073 0.104748 0.628720 Sn\n0.551277 0.271847 0.302618 C\n0.051277 0.728153 0.197382 C\n0.448723 0.728153 0.697382 C\n0.948723 0.271847 0.802618 C\n0.604396 0.040245 0.383085 S\n0.104396 0.959755 0.116915 S\n0.395604 0.959755 0.616915 S\n0.895604 0.040245 0.883085 S\n0.481854 0.385135 0.210356 N\n0.981854 0.614865 0.289644 N\n0.518146 0.614865 0.789644 N\n0.018146 0.385135 0.710356 N\n0.536841 0.508935 0.266293 N\n0.036841 0.491065 0.233707 N\n0.463159 0.491065 0.733707 N\n0.963159 0.508935 0.766293 N\n0.637739 0.110723 0.918264 Cl\n0.137739 0.889277 0.581736 Cl\n0.362261 0.889277 0.081736 Cl\n0.862261 0.110723 0.418264 Cl\n0.763660 0.530252 0.053255 Cl\n0.263660 0.469748 0.446745 Cl\n0.236340 0.469748 0.946745 Cl\n0.736340 0.530252 0.553255 Cl\n",
"nsites": 28,
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"elements": [
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"C",
"S",
"N",
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],
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"volume": 771.9264805303683,
"volume_molar": 16.602321150447423,
"formula_full": "Sn4 C4 S4 N8 Cl8",
"formula_reduced": "SnCS(NCl)2",
"formula_anonymous": "ABCD2E2",
"energy": -153.96564202000002,
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{
"id": "mp-644015",
"created_at": "2022-09-04T14:47:30.187951Z",
"structure_string": "K2 V2 H2 Se4 O14\n1.0\n10.622785 0.000000 0.000000\n0.000000 4.159251 0.000000\n0.000000 0.947558 7.902465\nK V H Se O\n2 2 2 4 14\ndirect\n0.250000 0.899877 0.552877 K\n0.750000 0.100123 0.447123 K\n0.750000 0.949544 0.942571 V\n0.250000 0.050456 0.057429 V\n0.000000 0.500000 0.500000 H\n0.500000 0.500000 0.500000 H\n0.988735 0.709505 0.189523 Se\n0.488735 0.290495 0.810477 Se\n0.011265 0.290495 0.810477 Se\n0.511265 0.709505 0.189523 Se\n0.750000 0.547447 0.952094 O\n0.250000 0.452553 0.047906 O\n0.882923 0.015892 0.119498 O\n0.382923 0.984108 0.880502 O\n0.117077 0.984108 0.880502 O\n0.617077 0.015892 0.119498 O\n0.120789 0.927131 0.239464 O\n0.620789 0.072869 0.760536 O\n0.879211 0.072869 0.760536 O\n0.379211 0.927131 0.239464 O\n0.926476 0.615252 0.392113 O\n0.426476 0.384748 0.607887 O\n0.073524 0.384748 0.607887 O\n0.573524 0.615252 0.392113 O\n",
"nsites": 24,
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"elements": [
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"H",
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"O"
],
"chemical_system": "H-K-O-Se-V",
"density": 3.4334152192005485,
"density_atomic": 0.0687377226343602,
"volume": 349.15326083269196,
"volume_molar": 8.761042014781108,
"formula_full": "K2 V2 H2 Se4 O14",
"formula_reduced": "KVHSe2O7",
"formula_anonymous": "ABCD2E7",
"energy": -152.00205393,
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"updated_at": "2021-11-28T01:38:09.898000Z",
"spacegroup": 11
},
{
"id": "mp-1099892",
"created_at": "2022-09-04T14:47:30.296365Z",
"structure_string": "La24 Sm8 Cr12 Fe20 O80\n1.0\n0.001009 -0.005578 11.205510\n11.601070 -0.015383 0.000803\n-5.822930 15.993095 -5.610245\nLa Sm Cr Fe O\n24 8 12 20 80\ndirect\n0.298208 0.061507 0.611648 La\n0.302029 0.564037 0.614522 La\n0.803178 0.065667 0.613262 La\n0.801795 0.563306 0.617410 La\n0.184993 0.434830 0.385467 La\n0.181886 0.438854 0.886714 La\n0.184306 0.937229 0.384090 La\n0.686145 0.436054 0.386165 La\n0.693415 0.935011 0.388456 La\n0.686597 0.938059 0.886274 La\n0.052534 0.299187 0.113350 La\n0.052335 0.299122 0.609858 La\n0.051151 0.803056 0.616913 La\n0.548175 0.300681 0.113887 La\n0.554253 0.299703 0.612548 La\n0.548416 0.801702 0.115691 La\n0.551592 0.802638 0.615147 La\n0.440833 0.197566 0.384967 La\n0.435282 0.200124 0.886968 La\n0.433129 0.696369 0.380920 La\n0.432749 0.696281 0.884238 La\n0.938374 0.198843 0.385381 La\n0.939110 0.199754 0.887066 La\n0.933290 0.696662 0.384193 La\n0.293934 0.062850 0.112048 Sm\n0.296637 0.562921 0.112768 Sm\n0.797638 0.064354 0.115443 Sm\n0.800143 0.564490 0.113662 Sm\n0.185189 0.936441 0.887695 Sm\n0.684977 0.435877 0.887954 Sm\n0.049119 0.800047 0.114290 Sm\n0.936089 0.699774 0.886396 Sm\n0.996299 0.999055 0.002654 Cr\n0.994092 0.502883 0.999962 Cr\n0.998586 0.502665 0.500502 Cr\n0.496311 0.999442 0.001176 Cr\n0.498397 0.997467 0.498409 Cr\n0.497249 0.502815 0.001235 Cr\n0.498210 0.502009 0.499357 Cr\n0.245206 0.752606 0.002069 Cr\n0.248204 0.748639 0.499146 Cr\n0.747903 0.252251 0.002082 Cr\n0.747117 0.751090 0.001013 Cr\n0.747605 0.749358 0.500410 Cr\n0.002108 0.997982 0.499739 Fe\n0.250456 0.249375 0.999829 Fe\n0.253206 0.250123 0.498802 Fe\n0.752022 0.251297 0.499868 Fe\n0.111088 0.104845 0.249313 Fe\n0.112555 0.107184 0.752233 Fe\n0.110622 0.606230 0.246322 Fe\n0.112652 0.606781 0.751717 Fe\n0.612158 0.103577 0.250621 Fe\n0.614089 0.110552 0.751928 Fe\n0.611591 0.604066 0.246267 Fe\n0.616617 0.606064 0.753496 Fe\n0.359437 0.389472 0.244954 Fe\n0.363546 0.391669 0.748628 Fe\n0.360037 0.891589 0.247321 Fe\n0.362836 0.895541 0.752158 Fe\n0.860915 0.391466 0.246259 Fe\n0.858127 0.393946 0.750611 Fe\n0.861810 0.891402 0.248177 Fe\n0.866167 0.893860 0.752974 Fe\n0.112342 0.118046 0.477889 O\n0.112104 0.110897 0.978416 O\n0.109006 0.615535 0.473854 O\n0.102246 0.620534 0.973379 O\n0.610702 0.115651 0.477158 O\n0.607927 0.119591 0.979026 O\n0.607297 0.616905 0.473611 O\n0.608139 0.614810 0.972982 O\n0.130870 0.386078 0.020818 O\n0.133076 0.385749 0.520740 O\n0.132565 0.885141 0.031427 O\n0.135107 0.881033 0.524323 O\n0.632499 0.385632 0.024732 O\n0.632962 0.385661 0.520309 O\n0.634960 0.886706 0.029177 O\n0.637018 0.885843 0.525385 O\n0.360728 0.105326 0.474829 O\n0.355684 0.102902 0.972487 O\n0.358780 0.609125 0.473915 O\n0.357028 0.611211 0.977631 O\n0.865407 0.113224 0.481090 O\n0.859357 0.109847 0.976827 O\n0.859349 0.609974 0.475246 O\n0.853339 0.607434 0.970442 O\n0.381969 0.397025 0.026349 O\n0.385432 0.391166 0.521992 O\n0.378823 0.896473 0.027709 O\n0.383731 0.889488 0.523355 O\n0.880513 0.397688 0.027652 O\n0.885990 0.394667 0.525003 O\n0.883979 0.895701 0.032499 O\n0.883111 0.885079 0.520804 O\n0.116421 0.125553 0.147464 O\n0.090235 0.113736 0.640296 O\n0.115236 0.625950 0.143219 O\n0.110365 0.624117 0.646541 O\n0.615268 0.127087 0.148451 O\n0.604510 0.123458 0.644619 O\n0.619346 0.624981 0.144571 O\n0.608134 0.622765 0.646512 O\n0.458931 0.374839 0.351478 O\n0.467739 0.376635 0.854173 O\n0.461552 0.877091 0.353648 O\n0.467809 0.875253 0.856301 O\n0.957275 0.376862 0.353769 O\n0.963011 0.375751 0.854307 O\n0.952839 0.885296 0.361256 O\n0.971173 0.874304 0.856982 O\n0.344888 0.268009 0.135315 O\n0.338540 0.272869 0.636157 O\n0.361305 0.764557 0.144614 O\n0.358314 0.774894 0.645609 O\n0.862432 0.265822 0.143670 O\n0.836357 0.279913 0.637739 O\n0.869871 0.766290 0.146463 O\n0.858959 0.771607 0.645916 O\n0.204438 0.222191 0.361019 O\n0.208949 0.228149 0.862013 O\n0.209034 0.728370 0.353776 O\n0.214885 0.732289 0.857117 O\n0.706497 0.223327 0.362027 O\n0.715367 0.231465 0.858601 O\n0.709244 0.723349 0.354372 O\n0.724445 0.731608 0.855562 O\n0.419555 0.065021 0.243871 O\n0.423124 0.068601 0.749770 O\n0.421646 0.561087 0.241981 O\n0.427960 0.564258 0.749301 O\n0.920512 0.064563 0.245927 O\n0.925141 0.067210 0.750010 O\n0.921542 0.564177 0.243725 O\n0.928292 0.569081 0.756658 O\n0.175923 0.434562 0.250017 O\n0.174801 0.431405 0.748244 O\n0.170400 0.929183 0.245509 O\n0.178508 0.937535 0.757556 O\n0.674992 0.432308 0.249413 O\n0.671906 0.431192 0.755089 O\n0.678948 0.933962 0.252582 O\n0.678626 0.937031 0.751108 O\n",
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{
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{
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{
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{
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"formula_full": "Te2 Mo2 W1 Se2 S2",
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]
}