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"results": [
{
"id": "mp-706305",
"created_at": "2022-09-04T14:42:20.847206Z",
"structure_string": "P12 H52 N14 Cl2 O38\n1.0\n6.785962 0.000000 0.000000\n-3.096111 9.757338 0.000000\n-0.083179 -4.287216 19.147583\nP H N Cl O\n12 52 14 2 38\ndirect\n0.720965 0.291774 0.543448 P\n0.279035 0.708226 0.456552 P\n0.485020 0.140756 0.409647 P\n0.514980 0.859244 0.590353 P\n0.491493 0.143106 0.647897 P\n0.508507 0.856894 0.352103 P\n0.968169 0.098541 0.149013 P\n0.031831 0.901459 0.850987 P\n0.242275 0.287410 0.065800 P\n0.757725 0.712590 0.934200 P\n0.007897 0.174495 0.929010 P\n0.992103 0.825505 0.070990 P\n0.844660 0.600017 0.621065 H\n0.155340 0.399983 0.378935 H\n0.869633 0.769631 0.617196 H\n0.130367 0.230369 0.382804 H\n0.942703 0.737706 0.692074 H\n0.057297 0.262294 0.307926 H\n0.082906 0.716828 0.621913 H\n0.917094 0.283172 0.378087 H\n0.648958 0.248951 0.894301 H\n0.351042 0.751049 0.105699 H\n0.579020 0.244451 0.809122 H\n0.420980 0.755549 0.190878 H\n0.626061 0.395296 0.873840 H\n0.373939 0.604704 0.126160 H\n0.410004 0.257901 0.870941 H\n0.589996 0.742099 0.129059 H\n0.075518 0.199079 0.778525 H\n0.924482 0.800921 0.221475 H\n0.110281 0.173155 0.690296 H\n0.889719 0.826845 0.309704 H\n0.868325 0.161995 0.721051 H\n0.131675 0.838005 0.278949 H\n0.978054 0.038892 0.727248 H\n0.021946 0.961108 0.272752 H\n0.441368 0.801035 0.719068 H\n0.558632 0.198965 0.280932 H\n0.386320 0.695180 0.775146 H\n0.613680 0.304820 0.224854 H\n0.624913 0.811065 0.779772 H\n0.375087 0.188935 0.220228 H\n0.418118 0.867107 0.806410 H\n0.581882 0.132893 0.193590 H\n0.318486 0.560958 0.592714 H\n0.681514 0.439042 0.407286 H\n0.231592 0.445920 0.643276 H\n0.768408 0.554080 0.356724 H\n0.412967 0.424445 0.586208 H\n0.587033 0.575555 0.413792 H\n0.160623 0.391239 0.557296 H\n0.839377 0.608761 0.442704 H\n0.311886 0.618551 0.932052 H\n0.688114 0.381449 0.067948 H\n0.051766 0.564454 0.944010 H\n0.948234 0.435546 0.055990 H\n0.175112 0.441615 0.917840 H\n0.824888 0.558385 0.082160 H\n0.137240 0.538523 0.863662 H\n0.862760 0.461477 0.136338 H\n0.514859 0.427283 0.726412 H\n0.485141 0.572717 0.273588 H\n0.748905 0.505872 0.749046 H\n0.251095 0.494128 0.250954 H\n0.934509 0.704982 0.638129 N\n0.065491 0.295018 0.361871 N\n0.566651 0.286315 0.861567 N\n0.433349 0.713685 0.138433 N\n0.008782 0.144651 0.728958 N\n0.991218 0.855349 0.271042 N\n0.468855 0.795554 0.770512 N\n0.531145 0.204446 0.229488 N\n0.281048 0.454954 0.594067 N\n0.718952 0.545046 0.405933 N\n0.170000 0.541350 0.915880 N\n0.830000 0.458650 0.084120 N\n0.500000 0.000000 0.000000 N\n0.000000 0.000000 0.500000 N\n0.079967 0.496625 0.745324 Cl\n0.920033 0.503375 0.254676 Cl\n0.484290 0.805338 0.506771 O\n0.515710 0.194662 0.493229 O\n0.693003 0.216117 0.608744 O\n0.306997 0.783883 0.391256 O\n0.696222 0.436005 0.565334 O\n0.303778 0.563995 0.434666 O\n0.916787 0.278785 0.511238 O\n0.083213 0.721215 0.488762 O\n0.412470 0.985362 0.599841 O\n0.587530 0.014638 0.400159 O\n0.376775 0.747993 0.624910 O\n0.623225 0.252007 0.375090 O\n0.742227 0.908652 0.611193 O\n0.257773 0.091348 0.388807 O\n0.572811 0.140875 0.719105 O\n0.427189 0.859125 0.280895 O\n0.324093 0.208768 0.641285 O\n0.675907 0.791232 0.358715 O\n0.921677 0.008108 0.896861 O\n0.078323 0.991892 0.103139 O\n0.935250 0.866090 0.777212 O\n0.064750 0.133910 0.222788 O\n0.263003 0.955435 0.862207 O\n0.736997 0.044565 0.137793 O\n0.761783 0.569770 0.941384 O\n0.238217 0.430230 0.058616 O\n0.563309 0.733077 0.908936 O\n0.436691 0.266923 0.091064 O\n0.164674 0.175711 0.991520 O\n0.835326 0.824289 0.008480 O\n0.136202 0.248877 0.876770 O\n0.863798 0.751123 0.123230 O\n0.829978 0.223177 0.954941 O\n0.170022 0.776823 0.045059 O\n0.948385 0.767347 0.886147 O\n0.051615 0.232653 0.113853 O\n0.609292 0.516678 0.752010 O\n0.390708 0.483322 0.247990 O\n",
"nsites": 118,
"nelements": 5,
"elements": [
"P",
"H",
"N",
"Cl",
"O"
],
"chemical_system": "Cl-H-N-O-P",
"density": 1.7014790144117187,
"density_atomic": 0.0930733345516696,
"volume": 1267.8174749878804,
"volume_molar": 6.470318044376945,
"formula_full": "P12 H52 N14 Cl2 O38",
"formula_reduced": "P6H26N7ClO19",
"formula_anonymous": "AB6C7D19E26",
"energy": -702.15594902,
"energy_per_atom": -5.950474144237288,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -676.04994902,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.4285374,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:46.920000Z",
"spacegroup": 2
},
{
"id": "mp-22265",
"created_at": "2022-09-04T14:42:20.819898Z",
"structure_string": "Fe4 Sb8 O16\n1.0\n0.000028 0.000293 6.060995\n8.772030 0.000068 0.000039\n0.000068 8.771939 0.000387\nFe Sb O\n4 8 16\ndirect\n0.750003 0.999847 0.499953 Fe\n0.250007 0.500082 0.999857 Fe\n0.750000 0.500071 0.999878 Fe\n0.249977 0.999844 0.500102 Fe\n0.500000 0.332763 0.322276 Sb\n0.000002 0.322279 0.667242 Sb\n0.500003 0.167247 0.822289 Sb\n0.999995 0.822284 0.832776 Sb\n0.500003 0.667239 0.677724 Sb\n0.000003 0.677729 0.332767 Sb\n0.500004 0.832774 0.177745 Sb\n0.000004 0.177735 0.167246 Sb\n0.749998 0.320752 0.820743 O\n0.249993 0.820739 0.679274 O\n0.750006 0.179262 0.320754 O\n0.249999 0.320745 0.820747 O\n0.749998 0.820741 0.679274 O\n0.250006 0.179257 0.320754 O\n0.249998 0.679274 0.179261 O\n0.749998 0.679264 0.179267 O\n0.499988 0.860616 0.400166 O\n0.000016 0.400149 0.139377 O\n0.499991 0.639403 0.900145 O\n0.999984 0.900149 0.360632 O\n0.500009 0.139391 0.599877 O\n0.999993 0.599865 0.860608 O\n0.500013 0.360632 0.099863 O\n0.000009 0.099867 0.639402 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Fe",
"Sb",
"O"
],
"chemical_system": "Fe-O-Sb",
"density": 5.174991934186602,
"density_atomic": 0.06003691879465393,
"volume": 466.37969706222333,
"volume_molar": 10.030729226124526,
"formula_full": "Fe4 Sb8 O16",
"formula_reduced": "Fe(SbO2)2",
"formula_anonymous": "AB2C4",
"energy": -193.89895079,
"energy_per_atom": -6.9249625282142855,
"energy_above_hull": null,
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"energy_uncorrected": -173.88295079,
"band_gap": 0.5327000000000002,
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"total_magnetization": 15.9990683,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:46.648000Z",
"spacegroup": 135
},
{
"id": "mp-541299",
"created_at": "2022-09-04T14:42:20.878292Z",
"structure_string": "Zr4 Cd1 P6 O24\n1.0\n7.934633 -4.494856 0.000000\n7.934633 4.494856 0.000000\n5.388361 0.000000 7.357153\nZr Cd P O\n4 1 6 24\ndirect\n0.136475 0.136475 0.136475 Zr\n0.863525 0.863525 0.863525 Zr\n0.648179 0.648179 0.648179 Zr\n0.351821 0.351821 0.351821 Zr\n0.500000 0.500000 0.500000 Cd\n0.953177 0.529826 0.256558 P\n0.529826 0.256558 0.953177 P\n0.256558 0.953177 0.529826 P\n0.046823 0.470174 0.743442 P\n0.470174 0.743442 0.046823 P\n0.743442 0.046823 0.470174 P\n0.991005 0.369511 0.214034 O\n0.369511 0.214034 0.991005 O\n0.214034 0.991005 0.369511 O\n0.008995 0.630489 0.785966 O\n0.630489 0.785966 0.008995 O\n0.785966 0.008995 0.630489 O\n0.508367 0.687686 0.892516 O\n0.687686 0.892516 0.508367 O\n0.892516 0.508367 0.687686 O\n0.491633 0.312314 0.107484 O\n0.312314 0.107484 0.491633 O\n0.107484 0.491633 0.312314 O\n0.062451 0.292381 0.905516 O\n0.292381 0.905516 0.062451 O\n0.905516 0.062451 0.292381 O\n0.937549 0.707619 0.094484 O\n0.707619 0.094484 0.937549 O\n0.094484 0.937549 0.707619 O\n0.553841 0.419472 0.769226 O\n0.419472 0.769226 0.553841 O\n0.769226 0.553841 0.419472 O\n0.446159 0.580528 0.230774 O\n0.580528 0.230774 0.446159 O\n0.230774 0.446159 0.580528 O\n",
"nsites": 35,
"nelements": 4,
"elements": [
"Zr",
"Cd",
"P",
"O"
],
"chemical_system": "Cd-O-P-Zr",
"density": 3.3133661734707403,
"density_atomic": 0.06669382625355663,
"volume": 524.7862053518563,
"volume_molar": 9.029532564386127,
"formula_full": "Zr4 Cd1 P6 O24",
"formula_reduced": "Zr4Cd(PO4)6",
"formula_anonymous": "AB4C6D24",
"energy": -295.24571255,
"energy_per_atom": -8.435591787142858,
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"updated_at": "2021-11-28T01:35:43.615000Z",
"spacegroup": 148
},
{
"id": "mp-13593",
"created_at": "2022-09-04T14:42:20.896376Z",
"structure_string": "Ba8 Zn8 Sn8 S32\n1.0\n0.000000 10.854786 11.199618\n6.428670 0.000000 11.199618\n6.428670 10.854786 0.000000\nBa Zn Sn S\n8 8 8 32\ndirect\n0.246044 0.750701 0.252432 Ba\n0.750823 0.252432 0.750701 Ba\n0.997568 0.499177 0.003956 Ba\n0.499299 0.003956 0.499177 Ba\n0.249767 0.750233 0.750233 Ba\n0.499767 0.000233 0.000233 Ba\n0.747322 0.252678 0.252678 Ba\n0.997322 0.502678 0.502678 Ba\n0.336719 0.412761 0.517360 Zn\n0.837239 0.913281 0.516840 Zn\n0.732640 0.516840 0.913281 Zn\n0.733160 0.517360 0.412761 Zn\n0.265043 0.484425 0.014257 Zn\n0.236275 0.014257 0.484425 Zn\n0.235743 0.013725 0.984957 Zn\n0.765575 0.984957 0.013725 Zn\n0.904820 0.845012 0.236118 Sn\n0.984126 0.764407 0.739837 Sn\n0.485593 0.265874 0.738370 Sn\n0.510163 0.738370 0.265874 Sn\n0.014050 0.236118 0.845012 Sn\n0.404988 0.345180 0.235950 Sn\n0.013882 0.235950 0.345180 Sn\n0.511630 0.739837 0.764407 Sn\n0.451941 0.459331 0.297708 S\n0.791021 0.297708 0.459331 S\n0.952292 0.458979 0.798059 S\n0.790669 0.798059 0.458979 S\n0.454056 0.956703 0.295576 S\n0.293666 0.295576 0.956703 S\n0.954424 0.956334 0.795944 S\n0.293297 0.795944 0.956334 S\n0.186841 0.561215 0.718670 S\n0.533274 0.718670 0.561215 S\n0.531330 0.716726 0.063159 S\n0.688785 0.063159 0.716726 S\n0.222080 0.526323 0.215038 S\n0.036559 0.215038 0.526323 S\n0.034962 0.213441 0.027920 S\n0.723677 0.027920 0.213441 S\n0.066547 0.681892 0.032382 S\n0.219179 0.032382 0.681892 S\n0.217618 0.030821 0.183453 S\n0.568108 0.183453 0.030821 S\n0.016987 0.731196 0.535991 S\n0.715826 0.535991 0.731196 S\n0.714009 0.534174 0.233013 S\n0.518804 0.233013 0.534174 S\n0.453277 0.458234 0.798432 S\n0.290057 0.798432 0.458234 S\n0.451568 0.959943 0.796723 S\n0.791766 0.796723 0.959943 S\n0.291906 0.296254 0.457436 S\n0.954404 0.457436 0.296254 S\n0.792564 0.295596 0.958094 S\n0.953746 0.958094 0.295596 S\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Ba",
"Zn",
"Sn",
"S"
],
"chemical_system": "Ba-S-Sn-Zn",
"density": 3.8220130198927453,
"density_atomic": 0.035827163258241194,
"volume": 1563.0598380439324,
"volume_molar": 16.80886850179172,
"formula_full": "Ba8 Zn8 Sn8 S32",
"formula_reduced": "BaZnSnS4",
"formula_anonymous": "ABCD4",
"energy": -264.40826981,
"energy_per_atom": -4.7215762466071425,
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"energy_uncorrected": -248.31226981,
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"updated_at": "2021-11-28T01:35:47.711000Z",
"spacegroup": 43
},
{
"id": "mp-1202241",
"created_at": "2022-09-04T14:42:20.904168Z",
"structure_string": "La8 Ru4 O20\n1.0\n0.181659 -5.872410 -0.022055\n0.012574 0.000901 -8.008170\n9.081088 -0.003771 -1.773201\nLa Ru O\n8 4 20\ndirect\n0.249585 0.038529 0.825296 La\n0.750415 0.961471 0.174704 La\n0.239730 0.537300 0.829661 La\n0.760270 0.462700 0.170339 La\n0.730965 0.620326 0.553116 La\n0.269035 0.379674 0.446884 La\n0.241913 0.881425 0.446985 La\n0.758087 0.118575 0.553015 La\n0.744078 0.789389 0.852467 Ru\n0.255922 0.210611 0.147533 Ru\n0.748086 0.286350 0.852624 Ru\n0.251914 0.713650 0.147376 Ru\n0.997859 0.776891 0.719002 O\n0.002141 0.223109 0.280998 O\n0.481511 0.273337 0.720656 O\n0.518489 0.726663 0.279344 O\n0.956644 0.370093 0.689021 O\n0.043356 0.629907 0.310978 O\n0.524967 0.877016 0.685829 O\n0.475033 0.122984 0.314171 O\n0.973468 0.690619 0.015522 O\n0.026532 0.309381 0.984478 O\n0.472983 0.790423 0.983900 O\n0.527017 0.209577 0.016100 O\n0.163189 0.964905 0.135903 O\n0.836811 0.035095 0.864097 O\n0.651432 0.540666 0.840335 O\n0.348568 0.459334 0.159665 O\n0.157634 0.103566 0.576684 O\n0.842366 0.896434 0.423316 O\n0.327080 0.602756 0.574059 O\n0.672920 0.397244 0.425941 O\n",
"nsites": 32,
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"elements": [
"La",
"Ru",
"O"
],
"chemical_system": "La-O-Ru",
"density": 7.139332252825395,
"density_atomic": 0.07495511991494777,
"volume": 426.92213735780393,
"volume_molar": 8.034328764777342,
"formula_full": "La8 Ru4 O20",
"formula_reduced": "La2RuO5",
"formula_anonymous": "AB2C5",
"energy": -269.72105624,
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"updated_at": "2021-11-28T01:35:41.956000Z",
"spacegroup": 2
},
{
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"id": "mp-727951",
"created_at": "2022-09-04T14:42:21.069784Z",
"structure_string": "V4 Br20 N12\n1.0\n6.902717 0.000000 0.000000\n0.000000 10.401927 0.000000\n0.000000 0.000000 13.596021\nV Br N\n4 20 12\ndirect\n0.649080 0.250000 0.589604 V\n0.850920 0.250000 0.089604 V\n0.350920 0.750000 0.410396 V\n0.149080 0.750000 0.910396 V\n0.683938 0.483751 0.607933 Br\n0.816062 0.016249 0.107933 Br\n0.316062 0.983751 0.392067 Br\n0.183938 0.516249 0.892067 Br\n0.316062 0.516249 0.392067 Br\n0.183938 0.983751 0.892067 Br\n0.683938 0.016249 0.607933 Br\n0.816062 0.483751 0.107933 Br\n0.960697 0.250000 0.505475 Br\n0.539303 0.250000 0.005475 Br\n0.039303 0.750000 0.494525 Br\n0.460697 0.750000 0.994525 Br\n0.907118 0.250000 0.760297 Br\n0.592882 0.250000 0.260297 Br\n0.092882 0.750000 0.239703 Br\n0.407118 0.750000 0.739703 Br\n0.420669 0.250000 0.725708 Br\n0.079331 0.250000 0.225708 Br\n0.579331 0.750000 0.274292 Br\n0.920669 0.750000 0.774292 Br\n0.151053 0.500951 0.645727 N\n0.348947 0.999049 0.145727 N\n0.848947 0.000951 0.354273 N\n0.651053 0.499049 0.854273 N\n0.848947 0.499049 0.354273 N\n0.651053 0.000951 0.854273 N\n0.151053 0.999049 0.645727 N\n0.348947 0.500951 0.145727 N\n0.510999 0.250000 0.493593 N\n0.989001 0.250000 0.993593 N\n0.489001 0.750000 0.506407 N\n0.010999 0.750000 0.006407 N\n",
"nsites": 36,
"nelements": 3,
"elements": [
"V",
"Br",
"N"
],
"chemical_system": "Br-N-V",
"density": 3.3508377631786845,
"density_atomic": 0.03687710365764565,
"volume": 976.215494964345,
"volume_molar": 16.330297563245438,
"formula_full": "V4 Br20 N12",
"formula_reduced": "VBr5N3",
"formula_anonymous": "AB3C5",
"energy": -130.43785046,
"energy_per_atom": -3.6232736238888887,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -126.10585046,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.9552985,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:41.736000Z",
"spacegroup": 62
}
]
}