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{
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"results": [
{
"id": "mp-757303",
"created_at": "2022-09-04T14:39:35.574235Z",
"structure_string": "Mg17 As6 O32\n1.0\n6.124381 0.000000 0.000000\n0.000000 9.955526 0.000000\n0.000000 3.728143 9.844898\nMg As O\n17 6 32\ndirect\n0.253071 0.265423 0.995302 Mg\n0.500000 0.736087 0.753565 Mg\n0.746929 0.265423 0.995302 Mg\n0.000000 0.269473 0.742302 Mg\n0.241084 0.744728 0.504342 Mg\n0.240451 0.999277 0.739096 Mg\n0.241084 0.255272 0.495658 Mg\n0.000000 0.730527 0.257698 Mg\n0.759549 0.999277 0.739096 Mg\n0.758916 0.744728 0.504342 Mg\n0.758916 0.255272 0.495658 Mg\n0.240451 0.000723 0.260904 Mg\n0.500000 0.263913 0.246435 Mg\n0.253071 0.734577 0.004698 Mg\n0.746929 0.734577 0.004698 Mg\n0.759549 0.000723 0.260904 Mg\n0.500000 0.000000 0.000000 Mg\n0.000000 0.577927 0.807261 As\n0.500000 0.424435 0.689383 As\n0.500000 0.575565 0.310617 As\n0.000000 0.422073 0.192739 As\n0.500000 0.000000 0.500000 As\n0.000000 0.000000 0.000000 As\n0.000000 0.883772 0.891844 O\n0.000000 0.388232 0.871848 O\n0.231413 0.631913 0.867081 O\n0.500000 0.866805 0.879586 O\n0.217653 0.116073 0.890204 O\n0.000000 0.630363 0.634711 O\n0.500000 0.367400 0.864852 O\n0.768587 0.631913 0.867081 O\n0.291728 0.880328 0.614581 O\n0.500000 0.612847 0.628412 O\n0.782347 0.116073 0.890204 O\n0.708272 0.880328 0.614581 O\n0.000000 0.857941 0.368262 O\n0.000000 0.142059 0.631738 O\n0.269402 0.367800 0.632811 O\n0.500000 0.883771 0.390558 O\n0.730598 0.367800 0.632811 O\n0.000000 0.369637 0.365289 O\n0.269402 0.632200 0.367189 O\n0.500000 0.116229 0.609442 O\n0.500000 0.387153 0.371588 O\n0.217653 0.883927 0.109796 O\n0.291728 0.119672 0.385419 O\n0.730598 0.632200 0.367189 O\n0.000000 0.611768 0.128152 O\n0.708272 0.119672 0.385419 O\n0.500000 0.632600 0.135148 O\n0.231413 0.368087 0.132919 O\n0.782347 0.883927 0.109796 O\n0.000000 0.116228 0.108156 O\n0.500000 0.133195 0.120414 O\n0.768587 0.368087 0.132919 O\n",
"nsites": 55,
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"elements": [
"Mg",
"As",
"O"
],
"chemical_system": "As-Mg-O",
"density": 3.8029266122055456,
"density_atomic": 0.09162733541998722,
"volume": 600.2575513944556,
"volume_molar": 6.572428121364265,
"formula_full": "Mg17 As6 O32",
"formula_reduced": "Mg17(As3O16)2",
"formula_anonymous": "A6B17C32",
"energy": -358.27021918,
"energy_per_atom": -6.51400398509091,
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"updated_at": "2021-11-28T01:34:33.044000Z",
"spacegroup": 10
},
{
"id": "mp-1200788",
"created_at": "2022-09-04T14:47:13.881840Z",
"structure_string": "Cu12 P32 Se24 Br12\n1.0\n6.593497 0.000000 0.000000\n0.000000 11.626881 0.000000\n0.000000 0.000000 27.464890\nCu P Se Br\n12 32 24 12\ndirect\n0.701823 0.362172 0.750000 Cu\n0.201823 0.137828 0.750000 Cu\n0.298177 0.637828 0.250000 Cu\n0.798177 0.862172 0.250000 Cu\n0.239147 0.361147 0.503710 Cu\n0.739147 0.138853 0.996290 Cu\n0.760853 0.638853 0.003710 Cu\n0.260853 0.861147 0.496290 Cu\n0.760853 0.638853 0.496290 Cu\n0.260853 0.861147 0.003710 Cu\n0.239147 0.361147 0.996290 Cu\n0.739147 0.138853 0.503710 Cu\n0.598582 0.452872 0.681819 P\n0.098582 0.047128 0.818181 P\n0.401418 0.547128 0.181819 P\n0.901418 0.952872 0.318181 P\n0.401418 0.547128 0.318181 P\n0.901418 0.952872 0.181819 P\n0.598582 0.452872 0.818181 P\n0.098582 0.047128 0.681819 P\n0.639326 0.574613 0.568221 P\n0.139326 0.925387 0.931779 P\n0.360674 0.425387 0.068221 P\n0.860674 0.074613 0.431779 P\n0.360674 0.425387 0.431779 P\n0.860674 0.074613 0.068221 P\n0.639326 0.574613 0.931779 P\n0.139326 0.925387 0.568221 P\n0.345908 0.636219 0.602139 P\n0.845908 0.863781 0.897861 P\n0.654092 0.363781 0.102139 P\n0.154092 0.136219 0.397861 P\n0.654092 0.363781 0.397861 P\n0.154092 0.136219 0.102139 P\n0.345908 0.636219 0.897861 P\n0.845908 0.863781 0.602139 P\n0.371785 0.456049 0.569563 P\n0.871785 0.043951 0.930437 P\n0.628215 0.543951 0.069563 P\n0.128215 0.956049 0.430437 P\n0.628215 0.543951 0.430437 P\n0.128215 0.956049 0.069563 P\n0.371785 0.456049 0.930437 P\n0.871785 0.043951 0.569563 P\n0.424047 0.333326 0.631732 Se\n0.924047 0.166674 0.868268 Se\n0.575953 0.666674 0.131732 Se\n0.075953 0.833326 0.368268 Se\n0.575953 0.666674 0.368268 Se\n0.075953 0.833326 0.131732 Se\n0.424047 0.333326 0.868268 Se\n0.924047 0.166674 0.631732 Se\n0.843280 0.520917 0.630492 Se\n0.343280 0.979083 0.869508 Se\n0.156720 0.479083 0.130492 Se\n0.656720 0.020917 0.369508 Se\n0.156720 0.479083 0.369508 Se\n0.656720 0.020917 0.130492 Se\n0.843280 0.520917 0.869508 Se\n0.343280 0.979083 0.630492 Se\n0.389023 0.610765 0.683037 Se\n0.889023 0.889235 0.816963 Se\n0.610977 0.389235 0.183037 Se\n0.110977 0.110765 0.316963 Se\n0.610977 0.389235 0.316963 Se\n0.110977 0.110765 0.183037 Se\n0.389023 0.610765 0.816963 Se\n0.889023 0.889235 0.683037 Se\n0.074029 0.340342 0.750000 Br\n0.574029 0.159658 0.750000 Br\n0.925971 0.659658 0.250000 Br\n0.425971 0.840342 0.250000 Br\n0.869773 0.339692 0.512039 Br\n0.369773 0.160308 0.987961 Br\n0.130227 0.660308 0.012039 Br\n0.630227 0.839692 0.487961 Br\n0.130227 0.660308 0.487961 Br\n0.630227 0.839692 0.012039 Br\n0.869773 0.339692 0.987961 Br\n0.369773 0.160308 0.512039 Br\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Cu",
"P",
"Se",
"Br"
],
"chemical_system": "Br-Cu-P-Se",
"density": 3.6338500213369707,
"density_atomic": 0.03799558036807861,
"volume": 2105.5080413302685,
"volume_molar": 15.849582245253467,
"formula_full": "Cu12 P32 Se24 Br12",
"formula_reduced": "Cu3P8(Se2Br)3",
"formula_anonymous": "A3B3C6D8",
"energy": -358.27111961,
"energy_per_atom": -4.478388995125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -340.53511961,
"band_gap": 1.3645999999999998,
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"total_magnetization": 0.0281683,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:00.224000Z",
"spacegroup": 62
},
{
"id": "mp-1214326",
"created_at": "2022-09-04T14:47:56.122162Z",
"structure_string": "Ca2 H16 C12 S4 N4 O16\n1.0\n7.378804 0.000000 0.000000\n-3.431264 7.420660 0.000000\n-2.425649 -1.608370 11.414059\nCa H C S N O\n2 16 12 4 4 16\ndirect\n0.075781 0.219550 0.926886 Ca\n0.924219 0.780450 0.073114 Ca\n0.330429 0.804703 0.223511 H\n0.669571 0.195297 0.776489 H\n0.570738 0.611595 0.202145 H\n0.429262 0.388405 0.797855 H\n0.369580 0.052176 0.067903 H\n0.630420 0.947824 0.932097 H\n0.297633 0.185817 0.748461 H\n0.702367 0.814183 0.251539 H\n0.262194 0.619293 0.021993 H\n0.737806 0.380707 0.978007 H\n0.733282 0.047659 0.060932 H\n0.266718 0.952341 0.939068 H\n0.170964 0.594949 0.199554 H\n0.829036 0.405051 0.800446 H\n0.722314 0.361343 0.108917 H\n0.277686 0.638657 0.891083 H\n0.472839 0.434787 0.538361 C\n0.527161 0.565213 0.461639 C\n0.635468 0.117449 0.271913 C\n0.364532 0.882551 0.728087 C\n0.784338 0.272936 0.364312 C\n0.215662 0.727064 0.635688 C\n0.304612 0.333346 0.332859 C\n0.695388 0.666654 0.667141 C\n0.175431 0.221342 0.216965 C\n0.824569 0.778658 0.783035 C\n0.012923 0.542155 0.449229 C\n0.987077 0.457845 0.550771 C\n0.293168 0.228587 0.459078 S\n0.706832 0.771413 0.540922 S\n0.191950 0.765889 0.489256 S\n0.808050 0.234111 0.510744 S\n0.432611 0.508273 0.346358 N\n0.567389 0.491727 0.653642 N\n0.100217 0.561502 0.655164 N\n0.899783 0.438498 0.344836 N\n0.178177 0.307500 0.129560 O\n0.821823 0.692500 0.870440 O\n0.454434 0.032833 0.691024 O\n0.545566 0.967167 0.308976 O\n0.236819 0.003246 0.006190 O\n0.763181 0.996754 0.993810 O\n0.311585 0.279500 0.807860 O\n0.688415 0.720500 0.192140 O\n0.754884 0.450145 0.052377 O\n0.245116 0.549855 0.947623 O\n0.201365 0.710275 0.168419 O\n0.798635 0.289725 0.831581 O\n0.077121 0.051539 0.218041 O\n0.922879 0.948461 0.781959 O\n0.610546 0.146512 0.165269 O\n0.389454 0.853488 0.834731 O\n",
"nsites": 54,
"nelements": 6,
"elements": [
"Ca",
"H",
"C",
"S",
"N",
"O"
],
"chemical_system": "C-Ca-H-N-O-S",
"density": 1.8085435830396055,
"density_atomic": 0.0864022672240931,
"volume": 624.9835997931107,
"volume_molar": 6.969887427121518,
"formula_full": "Ca2 H16 C12 S4 N4 O16",
"formula_reduced": "CaH8C6S2(NO4)2",
"formula_anonymous": "AB2C2D6E8F8",
"energy": -358.29470689,
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"energy_uncorrected": -343.84670689,
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"total_magnetization": 5e-06,
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"updated_at": "2021-11-28T01:38:22.998000Z",
"spacegroup": 2
},
{
"id": "mp-675128",
"created_at": "2022-09-04T14:40:23.175834Z",
"structure_string": "Sc8 Ti6 O24\n1.0\n5.923499 0.000000 0.000000\n-0.911412 6.020604 0.000000\n-2.054923 -2.324474 11.756009\nSc Ti O\n8 6 24\ndirect\n0.385128 0.863196 0.093229 Sc\n0.305417 0.614429 0.817569 Sc\n0.298633 0.615938 0.316090 Sc\n0.864984 0.691010 0.447890 Sc\n0.694583 0.385571 0.182431 Sc\n0.135016 0.308990 0.552110 Sc\n0.614872 0.136804 0.906771 Sc\n0.701367 0.384062 0.683910 Sc\n0.396195 0.847088 0.587530 Ti\n0.010690 0.014690 0.760234 Ti\n0.845852 0.660823 0.943943 Ti\n0.154148 0.339177 0.056057 Ti\n0.603805 0.152912 0.412470 Ti\n0.989310 0.985310 0.239766 Ti\n0.310863 0.953012 0.803833 O\n0.027565 0.874116 0.089677 O\n0.323275 0.970822 0.298236 O\n0.596746 0.817093 0.960169 O\n0.086834 0.910529 0.595252 O\n0.915489 0.692866 0.794682 O\n0.569233 0.826046 0.463488 O\n0.178563 0.575372 0.964165 O\n0.924637 0.686547 0.277518 O\n0.416105 0.578575 0.159344 O\n0.185042 0.576139 0.461408 O\n0.583895 0.421425 0.840656 O\n0.421662 0.592386 0.659520 O\n0.821437 0.424628 0.035835 O\n0.578338 0.407614 0.340480 O\n0.084511 0.307134 0.205318 O\n0.814958 0.423861 0.538592 O\n0.403254 0.182907 0.039831 O\n0.075363 0.313453 0.722482 O\n0.972435 0.125884 0.910323 O\n0.430767 0.173954 0.536512 O\n0.689137 0.046988 0.196167 O\n0.913166 0.089471 0.404748 O\n0.676725 0.029178 0.701764 O\n",
"nsites": 38,
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"volume": 419.25504005541933,
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"formula_full": "Sc8 Ti6 O24",
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"energy": -358.3009318,
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"spacegroup": 2
},
{
"id": "mp-1238822",
"created_at": "2022-09-04T14:39:44.328141Z",
"structure_string": "Ti8 Cr8 Cu8 S32\n1.0\n11.414013 0.003188 -0.017681\n0.001743 6.899164 -0.050228\n-0.018439 -0.087169 11.935791\nTi Cr Cu S\n8 8 8 32\ndirect\n0.090102 0.897806 0.681028 Ti\n0.911146 0.107131 0.182013 Ti\n0.409044 0.883503 0.184576 Ti\n0.587176 0.102199 0.684957 Ti\n0.866290 0.616881 0.833027 Ti\n0.369639 0.383901 0.831475 Ti\n0.630789 0.599524 0.330155 Ti\n0.871339 0.393587 0.487046 Ti\n0.123627 0.363490 0.330498 Cr\n0.158401 0.623439 0.951670 Cr\n0.342828 0.631554 0.455117 Cr\n0.657816 0.383350 0.953768 Cr\n0.141205 0.130344 0.973028 Cr\n0.853670 0.868088 0.471484 Cr\n0.356910 0.135990 0.469249 Cr\n0.645280 0.877284 0.970347 Cr\n0.117377 0.371638 0.684954 Cu\n0.887924 0.626499 0.186069 Cu\n0.393006 0.381528 0.185959 Cu\n0.607560 0.621264 0.685605 Cu\n0.122711 0.883475 0.324978 Cu\n0.879266 0.122845 0.817104 Cu\n0.377060 0.886398 0.820546 Cu\n0.622972 0.128045 0.321037 Cu\n0.024068 0.860875 0.878950 S\n0.974831 0.129633 0.380567 S\n0.474921 0.867145 0.382323 S\n0.526318 0.138239 0.884263 S\n0.035184 0.361743 0.143034 S\n0.958864 0.634985 0.636680 S\n0.458694 0.348425 0.640945 S\n0.537882 0.630637 0.142542 S\n0.021934 0.388240 0.877699 S\n0.978672 0.613250 0.371074 S\n0.473894 0.389188 0.382613 S\n0.522813 0.614241 0.878587 S\n0.034615 0.862170 0.141076 S\n0.965175 0.146533 0.636722 S\n0.467214 0.851957 0.643628 S\n0.529741 0.129794 0.144028 S\n0.214196 0.885808 0.520753 S\n0.784537 0.126641 0.019796 S\n0.285077 0.879802 0.017033 S\n0.716810 0.125056 0.520710 S\n0.215864 0.377081 0.509941 S\n0.784648 0.633274 0.017193 S\n0.282970 0.371299 0.015172 S\n0.714005 0.627940 0.517667 S\n0.230576 0.118925 0.789764 S\n0.763272 0.877813 0.290103 S\n0.264944 0.120383 0.289470 S\n0.736438 0.884161 0.789986 S\n0.238209 0.629000 0.771809 S\n0.767938 0.367318 0.286762 S\n0.256854 0.616010 0.279009 S\n0.735707 0.372672 0.772416 S\n",
"nsites": 56,
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"elements": [
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"Cr",
"Cu",
"S"
],
"chemical_system": "Cr-Cu-S-Ti",
"density": 4.122566102922051,
"density_atomic": 0.059583518997886886,
"volume": 939.8572112195325,
"volume_molar": 10.107057893330492,
"formula_full": "Ti8 Cr8 Cu8 S32",
"formula_reduced": "TiCrCuS4",
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"energy": -358.3268591,
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"updated_at": "2021-11-28T01:34:34.845000Z",
"spacegroup": 1
},
{
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"energy_uncorrected": -323.44809987,
"band_gap": 0.0,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 4.0020874,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:24.667000Z",
"spacegroup": 62
},
{
"id": "mp-779884",
"created_at": "2022-09-04T14:44:13.188637Z",
"structure_string": "Sr10 W6 O28\n1.0\n5.416634 5.456220 0.000000\n-5.416634 5.456220 0.000000\n0.000000 0.021338 11.075372\nSr W O\n10 6 28\ndirect\n0.007259 0.500650 0.494524 Sr\n0.500650 0.007259 0.994524 Sr\n0.752452 0.748752 0.773988 Sr\n0.748752 0.752452 0.273988 Sr\n0.727699 0.253818 0.738852 Sr\n0.253818 0.727699 0.238852 Sr\n0.762494 0.236574 0.250094 Sr\n0.236574 0.762494 0.750094 Sr\n0.247350 0.254108 0.723811 Sr\n0.254108 0.247350 0.223811 Sr\n0.997025 0.496258 0.998744 W\n0.496258 0.997025 0.498744 W\n0.497427 0.500660 0.998585 W\n0.500660 0.497427 0.498585 W\n0.002723 0.996554 0.997416 W\n0.996554 0.002723 0.497416 W\n0.549747 0.960443 0.666248 O\n0.960443 0.549747 0.166248 O\n0.502994 0.249243 0.542969 O\n0.249243 0.502994 0.042969 O\n0.005167 0.748843 0.956072 O\n0.748843 0.005167 0.456072 O\n0.470859 0.329609 0.871693 O\n0.329609 0.470859 0.371693 O\n0.970548 0.834186 0.625339 O\n0.834186 0.970548 0.125339 O\n0.303248 0.529785 0.606857 O\n0.529785 0.303248 0.106857 O\n0.808010 0.029458 0.888125 O\n0.029458 0.808010 0.388125 O\n0.697089 0.475015 0.388875 O\n0.475015 0.697089 0.888875 O\n0.201173 0.974832 0.106535 O\n0.974832 0.201173 0.606535 O\n0.532070 0.670363 0.124469 O\n0.670363 0.532070 0.624469 O\n0.031662 0.176002 0.372481 O\n0.176002 0.031662 0.872481 O\n0.753277 0.495848 0.955881 O\n0.495848 0.753277 0.455881 O\n0.252417 0.997512 0.541584 O\n0.997512 0.252417 0.041584 O\n0.051417 0.463805 0.831748 O\n0.463805 0.051417 0.331748 O\n",
"nsites": 44,
"nelements": 3,
"elements": [
"Sr",
"W",
"O"
],
"chemical_system": "O-Sr-W",
"density": 6.15671612454642,
"density_atomic": 0.06721140807753062,
"volume": 654.650769245074,
"volume_molar": 8.959997911445715,
"formula_full": "Sr10 W6 O28",
"formula_reduced": "Sr5W3O14",
"formula_anonymous": "A3B5C14",
"energy": -358.34929896999995,
"energy_per_atom": -8.14430224931818,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -312.48529897,
"band_gap": 2.1914,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0031803,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:33.536000Z",
"spacegroup": 9
}
]
}