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{
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"results": [
{
"id": "mp-1224589",
"created_at": "2022-09-04T14:44:13.969743Z",
"structure_string": "K4 Mg6 Zn4 Si24 O60\n1.0\n5.182765 8.977185 0.000000\n-5.182765 8.977185 0.000000\n0.000000 0.001187 14.363115\nK Mg Zn Si O\n4 6 4 24 60\ndirect\n0.000084 0.999916 0.500000 K\n0.000026 0.999974 0.000000 K\n0.333363 0.333283 0.250050 K\n0.666717 0.666637 0.749950 K\n0.333355 0.333731 0.504387 Mg\n0.333337 0.333317 0.995857 Mg\n0.666683 0.666663 0.004143 Mg\n0.666269 0.666645 0.495613 Mg\n0.500232 0.000020 0.500008 Mg\n0.999980 0.499768 0.499992 Mg\n0.500568 0.499432 0.500000 Zn\n0.499351 0.999997 0.000003 Zn\n0.000003 0.500649 0.999997 Zn\n0.500629 0.499371 0.000000 Zn\n0.349749 0.887756 0.361409 Si\n0.887689 0.762518 0.361421 Si\n0.762683 0.348890 0.361344 Si\n0.348965 0.888566 0.138655 Si\n0.888590 0.762450 0.138649 Si\n0.762442 0.348970 0.138661 Si\n0.237550 0.111410 0.861351 Si\n0.651030 0.237558 0.861339 Si\n0.111434 0.651035 0.861345 Si\n0.237482 0.112311 0.638579 Si\n0.651110 0.237317 0.638656 Si\n0.112244 0.650251 0.638591 Si\n0.654687 0.109670 0.137789 Si\n0.109683 0.235619 0.137795 Si\n0.235662 0.654661 0.137835 Si\n0.654059 0.110359 0.362147 Si\n0.110515 0.235421 0.362157 Si\n0.235346 0.654757 0.362178 Si\n0.764579 0.889485 0.637843 Si\n0.345243 0.764654 0.637822 Si\n0.889641 0.345941 0.637853 Si\n0.764381 0.890317 0.862205 Si\n0.345339 0.764338 0.862165 Si\n0.890330 0.345313 0.862211 Si\n0.274254 0.785384 0.387528 O\n0.784487 0.940293 0.387771 O\n0.940262 0.275365 0.387806 O\n0.274624 0.785296 0.112368 O\n0.785330 0.940064 0.112330 O\n0.940059 0.274623 0.112388 O\n0.059936 0.214670 0.887670 O\n0.725377 0.059941 0.887612 O\n0.214704 0.725376 0.887632 O\n0.059707 0.215513 0.612229 O\n0.724635 0.059738 0.612194 O\n0.214616 0.725746 0.612472 O\n0.725896 0.215458 0.112916 O\n0.215443 0.058637 0.112854 O\n0.058678 0.725872 0.112894 O\n0.726151 0.215396 0.387023 O\n0.216256 0.058466 0.387193 O\n0.058422 0.725209 0.387208 O\n0.941534 0.783744 0.612807 O\n0.274791 0.941578 0.612792 O\n0.784604 0.273849 0.612977 O\n0.941363 0.784557 0.887146 O\n0.274128 0.941322 0.887106 O\n0.784542 0.274104 0.887084 O\n0.381708 0.876721 0.249847 O\n0.876719 0.741663 0.249862 O\n0.741544 0.381694 0.249939 O\n0.258337 0.123281 0.750138 O\n0.618306 0.258456 0.750061 O\n0.123279 0.618292 0.750153 O\n0.618279 0.124541 0.249863 O\n0.124508 0.257125 0.249861 O\n0.257222 0.618293 0.249944 O\n0.742875 0.875492 0.750139 O\n0.381707 0.742778 0.750056 O\n0.875459 0.381721 0.750137 O\n0.494437 0.846708 0.422783 O\n0.846621 0.658868 0.422798 O\n0.659509 0.495127 0.422336 O\n0.495307 0.845341 0.077635 O\n0.845364 0.659340 0.077651 O\n0.659328 0.495309 0.077676 O\n0.340660 0.154636 0.922349 O\n0.504691 0.340672 0.922324 O\n0.154659 0.504693 0.922365 O\n0.341132 0.153379 0.577202 O\n0.504873 0.340491 0.577664 O\n0.153292 0.505563 0.577217 O\n0.503458 0.156206 0.080603 O\n0.156215 0.340328 0.080611 O\n0.340360 0.503433 0.080644 O\n0.504232 0.154732 0.419718 O\n0.154683 0.341079 0.419676 O\n0.340240 0.503529 0.419345 O\n0.658921 0.845317 0.580324 O\n0.496471 0.659760 0.580655 O\n0.845268 0.495768 0.580282 O\n0.659672 0.843785 0.919389 O\n0.496567 0.659640 0.919356 O\n0.843794 0.496542 0.919397 O\n",
"nsites": 98,
"nelements": 5,
"elements": [
"K",
"Mg",
"Zn",
"Si",
"O"
],
"chemical_system": "K-Mg-O-Si-Zn",
"density": 2.7306862300862638,
"density_atomic": 0.07332393266716417,
"volume": 1336.5349679871472,
"volume_molar": 8.213062967225198,
"formula_full": "K4 Mg6 Zn4 Si24 O60",
"formula_reduced": "K2Mg3Zn2(Si2O5)6",
"formula_anonymous": "A2B2C3D12E30",
"energy": -748.80319434,
"energy_per_atom": -7.640848921836735,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -707.58319434,
"band_gap": 4.388999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.00065,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:30.188000Z",
"spacegroup": 5
},
{
"id": "mp-1225303",
"created_at": "2022-09-04T14:42:13.235582Z",
"structure_string": "K1 Fe8 P8 H16 N7 O32 F8\n1.0\n-0.043291 6.364449 0.007588\n-0.072242 0.013519 10.941484\n13.202947 -0.082035 -0.091547\nK Fe P H N O F\n1 8 8 16 7 32 8\ndirect\n0.738754 0.118944 0.615950 K\n0.028469 0.407986 0.620164 Fe\n0.983740 0.923630 0.381032 Fe\n0.527257 0.909768 0.874262 Fe\n0.474171 0.412764 0.126973 Fe\n0.270895 0.161920 0.744284 Fe\n0.732139 0.667694 0.254105 Fe\n0.777885 0.658992 0.752350 Fe\n0.229841 0.164061 0.249310 Fe\n0.524725 0.412131 0.688665 P\n0.484001 0.917405 0.311756 P\n0.022690 0.914073 0.808968 P\n0.978653 0.416971 0.189620 P\n0.323692 0.181938 0.999577 P\n0.679340 0.681139 0.998663 P\n0.822712 0.681713 0.498877 P\n0.176247 0.168255 0.495495 P\n0.892359 0.436632 0.878241 H\n0.109405 0.936836 0.125560 H\n0.353027 0.926629 0.626985 H\n0.608239 0.443541 0.369069 H\n0.965441 0.290667 0.897610 H\n0.036975 0.790367 0.106683 H\n0.457043 0.785583 0.608430 H\n0.530402 0.298629 0.391583 H\n0.708763 0.327984 0.883193 H\n0.293409 0.827564 0.122306 H\n0.194135 0.809307 0.607365 H\n0.789115 0.332207 0.375017 H\n0.838557 0.370798 0.991426 H\n0.164294 0.866485 0.013594 H\n0.336674 0.860659 0.509038 H\n0.664549 0.379187 0.482095 H\n0.852313 0.356223 0.912389 N\n0.150400 0.855006 0.091698 N\n0.338038 0.845053 0.588035 N\n0.648186 0.363262 0.404238 N\n0.177268 0.569293 0.446295 N\n0.321906 0.571911 0.947122 N\n0.677759 0.070981 0.053373 N\n0.327898 0.437524 0.622655 O\n0.677145 0.946007 0.380497 O\n0.828416 0.941759 0.874879 O\n0.172433 0.441788 0.122915 O\n0.210529 0.171793 0.897644 O\n0.795788 0.674043 0.098995 O\n0.710918 0.669630 0.599241 O\n0.309623 0.187007 0.400351 O\n0.067422 0.021135 0.735799 O\n0.926733 0.525420 0.260991 O\n0.579696 0.519742 0.760376 O\n0.426696 0.024656 0.241329 O\n0.456218 0.296993 0.010084 O\n0.545459 0.795996 0.987098 O\n0.956445 0.795765 0.491186 O\n0.035127 0.283124 0.514710 O\n0.488562 0.294735 0.752625 O\n0.526506 0.802888 0.243236 O\n0.983267 0.796195 0.744938 O\n0.018577 0.300860 0.253536 O\n0.317761 0.147562 0.591469 O\n0.688501 0.648808 0.407207 O\n0.808554 0.646674 0.906807 O\n0.194961 0.148265 0.090356 O\n0.512390 0.066512 0.987967 O\n0.492083 0.567067 0.009342 O\n0.008519 0.563332 0.507681 O\n0.025810 0.058115 0.481514 O\n0.713347 0.388106 0.615297 O\n0.295752 0.892071 0.383456 O\n0.217027 0.898001 0.881301 O\n0.785433 0.397454 0.115445 O\n0.497947 0.037508 0.765632 F\n0.504369 0.544350 0.229520 F\n0.000676 0.536844 0.727828 F\n0.007670 0.040969 0.265938 F\n0.036282 0.279303 0.726446 F\n0.959561 0.787197 0.276115 F\n0.545137 0.781876 0.769712 F\n0.461296 0.284295 0.226487 F\n",
"nsites": 80,
"nelements": 7,
"elements": [
"K",
"Fe",
"P",
"H",
"N",
"O",
"F"
],
"chemical_system": "F-Fe-H-K-N-O-P",
"density": 2.7306848549805425,
"density_atomic": 0.0870203646816313,
"volume": 919.325037221854,
"volume_molar": 6.920380972927806,
"formula_full": "K1 Fe8 P8 H16 N7 O32 F8",
"formula_reduced": "KFe8P8H16N7(O4F)8",
"formula_anonymous": "AB7C8D8E8F16G32",
"energy": -537.84826975,
"energy_per_atom": -6.723103371875,
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"formation_energy": null,
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"energy_uncorrected": -494.12026975,
"band_gap": 0.0,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:36.559000Z",
"spacegroup": 1
},
{
"id": "mp-768058",
"created_at": "2022-09-04T14:39:23.936623Z",
"structure_string": "Na8 Mn4 P4 C4 O28\n1.0\n6.726617 0.000000 0.000000\n-0.012571 8.890760 0.000000\n-0.053597 -0.250738 10.408113\nNa Mn P C O\n8 4 4 4 28\ndirect\n0.467544 0.741119 0.620551 Na\n0.007680 0.758505 0.124874 Na\n0.494901 0.757914 0.120937 Na\n0.504818 0.244800 0.884092 Na\n0.995512 0.244875 0.886039 Na\n0.504693 0.249254 0.369218 Na\n0.995004 0.247555 0.366571 Na\n0.765512 0.067773 0.617522 Na\n0.755300 0.649227 0.884713 Mn\n0.757487 0.648290 0.394775 Mn\n0.248041 0.352503 0.608869 Mn\n0.252502 0.353707 0.109867 Mn\n0.251538 0.577894 0.855898 P\n0.251019 0.581426 0.352518 P\n0.747305 0.417627 0.646690 P\n0.751563 0.424468 0.147649 P\n0.745726 0.929546 0.859079 C\n0.747260 0.929375 0.365413 C\n0.252133 0.075209 0.635822 C\n0.250920 0.074110 0.135388 C\n0.261060 0.936486 0.640336 O\n0.251887 0.933740 0.137539 O\n0.756237 0.855442 0.967333 O\n0.746072 0.853402 0.473130 O\n0.732989 0.845219 0.756561 O\n0.749278 0.847250 0.261773 O\n0.063978 0.667349 0.894284 O\n0.439412 0.670316 0.891976 O\n0.061761 0.673238 0.377361 O\n0.438969 0.671859 0.389238 O\n0.256232 0.541760 0.707235 O\n0.736607 0.567971 0.578376 O\n0.258622 0.546256 0.202108 O\n0.750616 0.578178 0.081111 O\n0.252746 0.423480 0.923828 O\n0.750940 0.451094 0.797402 O\n0.247673 0.427617 0.421862 O\n0.751900 0.454053 0.299364 O\n0.566409 0.314260 0.615682 O\n0.932051 0.321725 0.611483 O\n0.565776 0.329648 0.113546 O\n0.938169 0.331526 0.113526 O\n0.246300 0.168667 0.735731 O\n0.250827 0.163994 0.236381 O\n0.246962 0.148679 0.525378 O\n0.250218 0.148796 0.026608 O\n0.749913 0.072265 0.856693 O\n0.747842 0.072111 0.372658 O\n",
"nsites": 48,
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"elements": [
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"P",
"C",
"O"
],
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"density": 2.7306631661373486,
"density_atomic": 0.07711407459952307,
"volume": 622.4544643669609,
"volume_molar": 7.809392502308841,
"formula_full": "Na8 Mn4 P4 C4 O28",
"formula_reduced": "Na2MnPCO7",
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"energy": -354.94796133,
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"updated_at": "2021-11-28T01:34:28.795000Z",
"spacegroup": 1
},
{
"id": "mp-753244",
"created_at": "2022-09-04T14:39:43.327571Z",
"structure_string": "Li2 Mn4 F18\n1.0\n5.222341 0.000000 0.000000\n-2.527662 4.613430 0.000000\n-0.913047 -1.094930 14.528399\nLi Mn F\n2 4 18\ndirect\n0.712096 0.025030 0.459502 Li\n0.540047 0.216386 0.962070 Li\n0.172499 0.172077 0.155257 Mn\n0.672050 0.676504 0.656318 Mn\n0.335465 0.314412 0.339275 Mn\n0.818718 0.838855 0.840026 Mn\n0.231817 0.969901 0.261396 F\n0.648355 0.314997 0.397656 F\n0.135427 0.416691 0.084077 F\n0.589338 0.888164 0.578331 F\n0.428211 0.667773 0.388703 F\n0.525177 0.473401 0.231523 F\n0.012610 0.282423 0.258473 F\n0.838059 0.873060 0.113418 F\n0.391919 0.097455 0.080692 F\n0.971837 0.029286 0.731568 F\n0.923369 0.648518 0.587949 F\n0.099698 0.121500 0.425781 F\n0.178842 0.935492 0.889932 F\n0.375849 0.341465 0.614603 F\n0.630212 0.601716 0.927067 F\n0.789218 0.521414 0.761529 F\n0.467652 0.731121 0.761010 F\n0.818026 0.146333 0.896941 F\n",
"nsites": 24,
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"elements": [
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"F"
],
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"density": 2.730656457273256,
"density_atomic": 0.06856529067057017,
"volume": 350.0313316734959,
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"formula_full": "Li2 Mn4 F18",
"formula_reduced": "LiMn2F9",
"formula_anonymous": "AB2C9",
"energy": -136.34209214,
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"updated_at": "2021-11-28T01:34:34.927000Z",
"spacegroup": 1
},
{
"id": "mp-1192869",
"created_at": "2022-09-04T14:45:52.611191Z",
"structure_string": "V4 Cd2 O20\n1.0\n-0.037994 0.000000 7.087038\n-6.385029 5.040562 2.498533\n-6.385029 -5.040562 2.498533\nV Cd O\n4 2 20\ndirect\n0.549589 0.386405 0.326146 V\n0.049589 0.326146 0.386405 V\n0.934052 0.122070 0.182391 V\n0.434052 0.182391 0.122070 V\n0.745355 0.753629 0.250719 Cd\n0.245355 0.250719 0.753629 Cd\n0.567034 0.586046 0.227447 O\n0.067034 0.227447 0.586046 O\n0.937025 0.533627 0.380480 O\n0.437025 0.380480 0.533627 O\n0.662990 0.233493 0.159755 O\n0.162990 0.159755 0.233493 O\n0.820583 0.275697 0.348430 O\n0.320583 0.348430 0.275697 O\n0.547143 0.975367 0.127215 O\n0.047143 0.127215 0.975367 O\n0.916149 0.922470 0.280518 O\n0.416149 0.280518 0.922470 O\n0.967079 0.788309 0.907696 O\n0.467079 0.907696 0.788309 O\n0.397262 0.821609 0.516338 O\n0.897262 0.516338 0.821609 O\n0.881323 0.880784 0.795116 O\n0.381323 0.795116 0.880784 O\n0.725416 0.533673 0.804570 O\n0.225416 0.804570 0.533673 O\n",
"nsites": 26,
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"elements": [
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"Cd",
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],
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"density_atomic": 0.05711481748509202,
"volume": 455.22337538391787,
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"formula_full": "V4 Cd2 O20",
"formula_reduced": "V2CdO10",
"formula_anonymous": "AB2C10",
"energy": -169.81891862,
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"updated_at": "2021-11-28T01:37:31.076000Z",
"spacegroup": 9
},
{
"id": "mp-1228438",
"created_at": "2022-09-04T14:43:12.702607Z",
"structure_string": "Al2 Zn1 S4\n1.0\n3.681018 0.000000 0.000000\n0.000000 6.164727 0.000000\n0.000000 0.038190 6.636340\nAl Zn S\n2 1 4\ndirect\n0.500000 0.519511 0.169995 Al\n0.500000 0.974652 0.848631 Al\n0.000000 0.509727 0.655261 Zn\n0.000000 0.889532 0.657146 S\n0.500000 0.874704 0.163634 S\n0.500000 0.362327 0.844788 S\n0.000000 0.369547 0.327195 S\n",
"nsites": 7,
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"elements": [
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"Zn",
"S"
],
"chemical_system": "Al-S-Zn",
"density": 2.730521370132595,
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"volume": 150.5949533418004,
"volume_molar": 12.955771525285064,
"formula_full": "Al2 Zn1 S4",
"formula_reduced": "Al2ZnS4",
"formula_anonymous": "AB2C4",
"energy": -33.98449099,
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"energy_uncorrected": -31.97249099,
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"total_magnetization": 6.4e-06,
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"updated_at": "2021-11-28T01:36:02.009000Z",
"spacegroup": 6
},
{
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"spacegroup": 14
},
{
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]
}