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{
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"results": [
{
"id": "mp-24682",
"created_at": "2022-09-04T14:41:51.674933Z",
"structure_string": "Cs1 Cr1 H18 Br2 N6 Cl2 O8\n1.0\n9.647034 -3.777399 0.000000\n9.647034 3.777399 0.000000\n8.167953 0.000000 6.373268\nCs Cr H Br N Cl O\n1 1 18 2 6 2 8\ndirect\n0.500000 0.500000 0.500000 Cs\n0.000000 0.000000 0.000000 Cr\n0.738639 0.063374 0.343660 H\n0.936626 0.656340 0.261361 H\n0.656340 0.261361 0.936626 H\n0.261361 0.936626 0.656340 H\n0.063374 0.343660 0.738639 H\n0.343660 0.738639 0.063374 H\n0.070016 0.675805 0.023146 H\n0.857129 0.809801 0.418375 H\n0.418375 0.857129 0.809801 H\n0.809801 0.418375 0.857129 H\n0.142871 0.190199 0.581625 H\n0.675805 0.023146 0.070016 H\n0.190199 0.581625 0.142871 H\n0.976854 0.929984 0.324195 H\n0.324195 0.976854 0.929984 H\n0.929984 0.324195 0.976854 H\n0.023146 0.070016 0.675805 H\n0.581625 0.142871 0.190199 H\n0.369348 0.369348 0.369348 Br\n0.630652 0.630652 0.630652 Br\n0.056657 0.695357 0.116917 N\n0.883083 0.943343 0.304643 N\n0.695357 0.116917 0.056657 N\n0.116917 0.056657 0.695357 N\n0.943343 0.304643 0.883083 N\n0.304643 0.883083 0.943343 N\n0.811606 0.811606 0.811606 Cl\n0.188394 0.188394 0.188394 Cl\n0.337646 0.997471 0.282083 O\n0.282083 0.337646 0.997471 O\n0.662354 0.002529 0.717917 O\n0.863722 0.863722 0.863722 O\n0.136278 0.136278 0.136278 O\n0.717917 0.662354 0.002529 O\n0.002529 0.717917 0.662354 O\n0.997471 0.282083 0.337646 O\n",
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],
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"density": 2.308682282117088,
"density_atomic": 0.08180969048269594,
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"volume_molar": 7.3611582252273395,
"formula_full": "Cs1 Cr1 H18 Br2 N6 Cl2 O8",
"formula_reduced": "CsCrH18Br2N6(ClO4)2",
"formula_anonymous": "ABC2D2E6F8G18",
"energy": -195.59344439,
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"updated_at": "2021-11-28T01:35:28.872000Z",
"spacegroup": 148
},
{
"id": "mp-1202475",
"created_at": "2022-09-04T14:39:34.577140Z",
"structure_string": "Ag2 H48 C18 S6 N12 Cl2 O8\n1.0\n10.036843 0.000000 0.000000\n-1.058948 10.236707 0.000000\n-2.988439 -0.476201 10.505488\nAg H C S N Cl O\n2 48 18 6 12 2 8\ndirect\n0.533361 0.152745 0.451142 Ag\n0.466639 0.847255 0.548858 Ag\n0.746808 0.886358 0.735680 H\n0.253192 0.113642 0.264320 H\n0.255957 0.278854 0.715753 H\n0.744043 0.721146 0.284247 H\n0.590539 0.119473 0.223424 H\n0.409461 0.880527 0.776576 H\n0.921142 0.203701 0.808320 H\n0.078858 0.796299 0.191680 H\n0.478524 0.505057 0.607896 H\n0.521476 0.494943 0.392104 H\n0.845175 0.329283 0.139999 H\n0.154825 0.670717 0.860001 H\n0.002638 0.015440 0.898586 H\n0.997362 0.984560 0.101414 H\n0.006161 0.030130 0.737578 H\n0.993839 0.969870 0.262422 H\n0.980050 0.872014 0.798609 H\n0.019950 0.127986 0.201391 H\n0.826837 0.394615 0.832127 H\n0.173163 0.605385 0.167873 H\n0.654177 0.314666 0.774045 H\n0.345823 0.685334 0.225955 H\n0.750703 0.360696 0.664482 H\n0.249297 0.639304 0.335518 H\n0.167599 0.072194 0.640503 H\n0.832401 0.927806 0.359497 H\n0.236603 0.087681 0.507861 H\n0.763397 0.912319 0.492139 H\n0.077470 0.154244 0.504952 H\n0.922530 0.845756 0.495048 H\n0.500694 0.552089 0.817200 H\n0.499306 0.447911 0.182800 H\n0.462505 0.382707 0.838231 H\n0.537495 0.617293 0.161769 H\n0.324433 0.483458 0.794332 H\n0.675567 0.516542 0.205668 H\n0.536102 0.124962 0.005506 H\n0.463898 0.875038 0.994494 H\n0.717890 0.119853 0.025021 H\n0.282110 0.880147 0.974979 H\n0.645600 0.272883 0.015579 H\n0.354400 0.727117 0.984421 H\n0.936417 0.503087 0.338816 H\n0.063583 0.496913 0.661184 H\n0.021819 0.365563 0.403851 H\n0.978181 0.634437 0.596149 H\n0.049925 0.431585 0.262333 H\n0.950075 0.568415 0.737667 H\n0.740115 0.081503 0.744524 C\n0.259885 0.918497 0.255476 C\n0.956869 0.973421 0.801120 C\n0.043131 0.026579 0.198880 C\n0.758590 0.324229 0.760106 C\n0.241410 0.675771 0.239894 C\n0.343341 0.339174 0.575052 C\n0.656659 0.660826 0.424948 C\n0.181112 0.137043 0.565218 C\n0.818888 0.862957 0.434782 C\n0.425844 0.465830 0.780901 C\n0.574156 0.534170 0.219099 C\n0.763663 0.247659 0.276522 C\n0.236337 0.752341 0.723478 C\n0.640246 0.173919 0.052049 C\n0.359754 0.826081 0.947951 C\n0.972719 0.410998 0.315255 C\n0.027281 0.589002 0.684745 C\n0.560061 0.067840 0.687361 S\n0.439939 0.932160 0.312639 S\n0.351852 0.318630 0.420237 S\n0.648148 0.681370 0.579763 S\n0.775557 0.240994 0.435367 S\n0.224443 0.759006 0.564633 S\n0.806657 0.973877 0.760828 N\n0.193343 0.026123 0.239172 N\n0.814934 0.198877 0.775006 N\n0.185066 0.801123 0.224994 N\n0.262231 0.257261 0.626006 N\n0.737769 0.742739 0.373994 N\n0.418714 0.441441 0.648006 N\n0.581286 0.558559 0.351994 N\n0.658755 0.177539 0.188567 N\n0.341245 0.822461 0.811433 N\n0.859610 0.321897 0.235439 N\n0.140390 0.678103 0.764561 N\n0.819379 0.676062 0.012120 Cl\n0.180621 0.323938 0.987880 Cl\n0.859229 0.728792 0.145915 O\n0.140771 0.271208 0.854085 O\n0.776312 0.535915 0.009423 O\n0.223688 0.464085 0.990577 O\n0.940974 0.699619 0.963067 O\n0.059026 0.300381 0.036933 O\n0.704777 0.742394 0.936811 O\n0.295223 0.257606 0.063189 O\n",
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"elements": [
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],
"chemical_system": "Ag-C-Cl-H-N-O-S",
"density": 1.5994691607548883,
"density_atomic": 0.08894009691203139,
"volume": 1079.3781807428363,
"volume_molar": 6.771007643443834,
"formula_full": "Ag2 H48 C18 S6 N12 Cl2 O8",
"formula_reduced": "AgH24C9S3N6ClO4",
"formula_anonymous": "ABC3D4E6F9G24",
"energy": -532.4970723399999,
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"total_magnetization": 9.2e-06,
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"updated_at": "2021-11-28T01:34:43.639000Z",
"spacegroup": 2
},
{
"id": "mp-1195311",
"created_at": "2022-09-04T14:40:05.667285Z",
"structure_string": "Ca2 La2 Mg2 Al4 Si6 H2 O26\n1.0\n5.743275 0.000000 0.000000\n0.000000 8.992159 0.000000\n0.000000 4.202626 9.261953\nCa La Mg Al Si H O\n2 2 2 4 6 2 26\ndirect\n0.750000 0.238188 0.152212 Ca\n0.250000 0.761812 0.847788 Ca\n0.750000 0.406370 0.427962 La\n0.250000 0.593630 0.572038 La\n0.250000 0.703975 0.209183 Mg\n0.750000 0.296025 0.790817 Mg\n0.000000 0.000000 0.000000 Al\n0.500000 0.000000 0.000000 Al\n0.000000 0.000000 0.500000 Al\n0.500000 0.000000 0.500000 Al\n0.750000 0.663485 0.038847 Si\n0.250000 0.336515 0.961153 Si\n0.250000 0.313655 0.282367 Si\n0.750000 0.686345 0.717633 Si\n0.750000 0.814705 0.319725 Si\n0.250000 0.185295 0.680275 Si\n0.250000 0.940836 0.317888 H\n0.750000 0.059164 0.682112 H\n0.992379 0.765255 0.032727 O\n0.492379 0.234745 0.967273 O\n0.007621 0.234745 0.967273 O\n0.507621 0.765255 0.032727 O\n0.974587 0.690836 0.359348 O\n0.474587 0.309164 0.640652 O\n0.025413 0.309164 0.640652 O\n0.525413 0.690836 0.359348 O\n0.011434 0.203882 0.341300 O\n0.511434 0.796118 0.658700 O\n0.988566 0.796118 0.658700 O\n0.488566 0.203882 0.341300 O\n0.250000 0.950041 0.125286 O\n0.750000 0.049959 0.874714 O\n0.750000 0.954917 0.149055 O\n0.250000 0.045083 0.850945 O\n0.750000 0.933315 0.409768 O\n0.250000 0.066685 0.590232 O\n0.750000 0.489837 0.177564 O\n0.250000 0.510163 0.822436 O\n0.250000 0.461784 0.331800 O\n0.750000 0.538216 0.668200 O\n0.250000 0.381258 0.104323 O\n0.750000 0.618742 0.895677 O\n0.250000 0.919053 0.422713 O\n0.750000 0.080947 0.577287 O\n",
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],
"chemical_system": "Al-Ca-H-La-Mg-O-Si",
"density": 3.822229088433628,
"density_atomic": 0.09198701252309059,
"volume": 478.32839433670176,
"volume_molar": 6.546729364091829,
"formula_full": "Ca2 La2 Mg2 Al4 Si6 H2 O26",
"formula_reduced": "CaLaMgAl2Si3HO13",
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"energy": -346.15706613000003,
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},
{
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"created_at": "2022-09-04T14:40:28.120842Z",
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{
"id": "mp-1203976",
"created_at": "2022-09-04T14:42:50.615958Z",
"structure_string": "Cd2 Re4 H52 C12 S12 N24 O18\n1.0\n7.277366 7.917524 0.000000\n-7.277366 7.917524 0.000000\n0.000000 5.777380 13.988666\nCd Re H C S N O\n2 4 52 12 12 24 18\ndirect\n0.000000 0.500000 0.000000 Cd\n0.500000 0.000000 0.500000 Cd\n0.001181 0.336727 0.640361 Re\n0.663273 0.998819 0.859639 Re\n0.998819 0.663273 0.359639 Re\n0.336727 0.001181 0.140361 Re\n0.817441 0.990104 0.099140 H\n0.009896 0.182559 0.400860 H\n0.182559 0.009896 0.900860 H\n0.990104 0.817441 0.599140 H\n0.845882 0.030167 0.196677 H\n0.969833 0.154118 0.303323 H\n0.154118 0.969833 0.803323 H\n0.030167 0.845882 0.696677 H\n0.885566 0.122270 0.947095 H\n0.877730 0.114434 0.552905 H\n0.114434 0.877730 0.052905 H\n0.122270 0.885566 0.447095 H\n0.982500 0.256053 0.925012 H\n0.743947 0.017500 0.574988 H\n0.017500 0.743947 0.074988 H\n0.256053 0.982500 0.425012 H\n0.412535 0.715367 0.851045 H\n0.284633 0.587465 0.648955 H\n0.587465 0.284633 0.148955 H\n0.715367 0.412535 0.351045 H\n0.280463 0.617556 0.868689 H\n0.382444 0.719537 0.631311 H\n0.719537 0.382444 0.131311 H\n0.617556 0.280463 0.368689 H\n0.483151 0.717538 0.983060 H\n0.282462 0.516850 0.516940 H\n0.516850 0.282462 0.016940 H\n0.717538 0.483150 0.483060 H\n0.401158 0.625137 0.098587 H\n0.374863 0.598842 0.401413 H\n0.598842 0.374863 0.901413 H\n0.625137 0.401158 0.598587 H\n0.376695 0.203214 0.773496 H\n0.796786 0.623305 0.726504 H\n0.623305 0.796786 0.226504 H\n0.203214 0.376695 0.273496 H\n0.277557 0.301769 0.708163 H\n0.698231 0.722443 0.791837 H\n0.722443 0.698231 0.291837 H\n0.301769 0.277557 0.208163 H\n0.359931 0.210200 0.926330 H\n0.789800 0.640069 0.573670 H\n0.640069 0.789800 0.073670 H\n0.210200 0.359931 0.426330 H\n0.265747 0.331260 0.972471 H\n0.668740 0.734253 0.527529 H\n0.734253 0.668740 0.027529 H\n0.331260 0.265747 0.472471 H\n0.287479 0.604931 0.275265 H\n0.395069 0.712521 0.224735 H\n0.712521 0.395069 0.724735 H\n0.604931 0.287479 0.775265 H\n0.924337 0.153871 0.065139 C\n0.846129 0.075663 0.434861 C\n0.075663 0.846129 0.934861 C\n0.153871 0.924337 0.565139 C\n0.329001 0.610261 0.990716 C\n0.389739 0.670999 0.509284 C\n0.670999 0.389739 0.009284 C\n0.610261 0.329001 0.490716 C\n0.257424 0.328968 0.839741 C\n0.671032 0.742576 0.660259 C\n0.742576 0.671032 0.160259 C\n0.328968 0.257424 0.339741 C\n0.992612 0.251740 0.110724 S\n0.748260 0.007388 0.389276 S\n0.007388 0.748260 0.889276 S\n0.251740 0.992612 0.610724 S\n0.210022 0.502523 0.066190 S\n0.497477 0.789978 0.433810 S\n0.789978 0.497477 0.933810 S\n0.502523 0.210022 0.566190 S\n0.151460 0.457074 0.824228 S\n0.542926 0.848540 0.675772 S\n0.848540 0.542926 0.175772 S\n0.457074 0.151460 0.324228 S\n0.857128 0.049704 0.125160 N\n0.950296 0.142872 0.374840 N\n0.142872 0.950296 0.874840 N\n0.049704 0.857128 0.625161 N\n0.937365 0.174619 0.971733 N\n0.825381 0.062635 0.528267 N\n0.062635 0.825381 0.028267 N\n0.174619 0.937365 0.471733 N\n0.341799 0.652019 0.896634 N\n0.347981 0.658201 0.603366 N\n0.658201 0.347981 0.103366 N\n0.652019 0.341799 0.396634 N\n0.412630 0.651825 0.026585 N\n0.348175 0.587370 0.473415 N\n0.587370 0.348175 0.973415 N\n0.651825 0.412630 0.526585 N\n0.301194 0.267082 0.771151 N\n0.732918 0.698806 0.728849 N\n0.698806 0.732918 0.228849 N\n0.267082 0.301194 0.271151 N\n0.298080 0.287311 0.918543 N\n0.712689 0.701920 0.581457 N\n0.701920 0.712689 0.081457 N\n0.287311 0.298080 0.418543 N\n0.162653 0.391981 0.601761 O\n0.608019 0.837347 0.898239 O\n0.837347 0.608019 0.398239 O\n0.391981 0.162653 0.101761 O\n0.974825 0.225936 0.752446 O\n0.774064 0.025175 0.747554 O\n0.025175 0.774064 0.247554 O\n0.225936 0.974825 0.252446 O\n0.975350 0.261269 0.558349 O\n0.738731 0.024650 0.941651 O\n0.024650 0.738731 0.441651 O\n0.261269 0.975350 0.058349 O\n0.889863 0.466711 0.648510 O\n0.533289 0.110137 0.851490 O\n0.110137 0.533289 0.351490 O\n0.466711 0.889863 0.148510 O\n0.381435 0.618565 0.250000 O\n0.618565 0.381435 0.750000 O\n",
"nsites": 124,
"nelements": 7,
"elements": [
"Cd",
"Re",
"H",
"C",
"S",
"N",
"O"
],
"chemical_system": "C-Cd-H-N-O-Re-S",
"density": 2.240591439151732,
"density_atomic": 0.07692221523269825,
"volume": 1612.0180577858584,
"volume_molar": 7.828870686813108,
"formula_full": "Cd2 Re4 H52 C12 S12 N24 O18",
"formula_reduced": "CdRe2H26C6S6(N4O3)3",
"formula_anonymous": "AB2C6D6E9F12G26",
"energy": -769.28096687,
"energy_per_atom": -6.2038787650806455,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -742.21496687,
"band_gap": 2.5258000000000003,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.1259783,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:53.092000Z",
"spacegroup": 15
},
{
"id": "mp-542553",
"created_at": "2022-09-04T14:43:08.714130Z",
"structure_string": "Cu6 As8 H36 C16 Br6 N4 O8\n1.0\n9.101670 6.092412 0.000000\n-9.101670 6.092412 0.000000\n0.000000 2.860913 10.913001\nCu As H C Br N O\n6 8 36 16 6 4 8\ndirect\n0.877907 0.122093 0.250000 Cu\n0.122093 0.877907 0.750000 Cu\n0.153283 0.457049 0.241702 Cu\n0.542951 0.846717 0.258298 Cu\n0.846717 0.542951 0.758298 Cu\n0.457049 0.153283 0.741702 Cu\n0.880138 0.253358 0.062222 As\n0.746642 0.119862 0.437778 As\n0.119862 0.746642 0.937778 As\n0.253358 0.880138 0.562222 As\n0.178493 0.483357 0.028198 As\n0.516643 0.821507 0.471802 As\n0.821507 0.516643 0.971802 As\n0.483357 0.178493 0.528198 As\n0.708424 0.123865 0.948138 H\n0.876135 0.291576 0.551862 H\n0.291576 0.876135 0.051862 H\n0.123865 0.708424 0.448138 H\n0.854796 0.252787 0.843379 H\n0.747213 0.145204 0.656621 H\n0.145204 0.747213 0.156621 H\n0.252787 0.854796 0.343379 H\n0.861141 0.097425 0.914495 H\n0.902575 0.138859 0.585505 H\n0.138859 0.902575 0.085505 H\n0.097425 0.861141 0.414495 H\n0.415276 0.497126 0.959117 H\n0.502874 0.584724 0.540883 H\n0.584724 0.502874 0.040883 H\n0.497126 0.415276 0.459117 H\n0.288758 0.337886 0.950154 H\n0.662114 0.711242 0.549846 H\n0.711242 0.662114 0.049846 H\n0.337886 0.288758 0.450154 H\n0.328224 0.485482 0.834545 H\n0.514518 0.671776 0.665455 H\n0.671776 0.514518 0.165455 H\n0.485482 0.328224 0.334545 H\n0.833505 0.607469 0.483188 H\n0.392531 0.166495 0.016812 H\n0.166495 0.392531 0.516812 H\n0.607469 0.833505 0.983188 H\n0.826469 0.655601 0.326236 H\n0.344399 0.173531 0.173764 H\n0.173531 0.344399 0.673764 H\n0.655601 0.826469 0.826236 H\n0.724399 0.486534 0.412273 H\n0.513466 0.275601 0.087727 H\n0.275601 0.513466 0.587727 H\n0.486534 0.724399 0.912273 H\n0.818934 0.172246 0.925845 C\n0.827754 0.181066 0.574155 C\n0.181066 0.827754 0.074155 C\n0.172246 0.818934 0.425845 C\n0.319211 0.447506 0.931880 C\n0.552494 0.680789 0.568120 C\n0.680789 0.552494 0.068120 C\n0.447506 0.319211 0.431880 C\n0.928376 0.530369 0.358153 C\n0.469631 0.071624 0.141847 C\n0.071624 0.469631 0.641847 C\n0.530369 0.928376 0.858153 C\n0.822535 0.572817 0.396772 C\n0.427183 0.177465 0.103228 C\n0.177465 0.427183 0.603228 C\n0.572817 0.822535 0.896772 C\n0.393218 0.606782 0.250000 Br\n0.606782 0.393218 0.750000 Br\n0.108630 0.211294 0.292008 Br\n0.788706 0.891370 0.207992 Br\n0.891370 0.788706 0.707992 Br\n0.211294 0.108630 0.792008 Br\n0.014820 0.496925 0.327305 N\n0.503075 0.985180 0.172695 N\n0.985180 0.503075 0.672695 N\n0.496925 0.014820 0.827305 N\n0.784741 0.357565 0.077248 O\n0.642435 0.215259 0.422752 O\n0.215259 0.642435 0.922752 O\n0.357565 0.784741 0.577248 O\n0.041028 0.373720 0.965361 O\n0.626280 0.958972 0.534639 O\n0.958972 0.626280 0.034639 O\n0.373720 0.041028 0.465361 O\n",
"nsites": 84,
"nelements": 7,
"elements": [
"Cu",
"As",
"H",
"C",
"Br",
"N",
"O"
],
"chemical_system": "As-Br-C-Cu-H-N-O",
"density": 2.569202916478781,
"density_atomic": 0.06940563713249744,
"volume": 1210.2763330252483,
"volume_molar": 8.676731471398432,
"formula_full": "Cu6 As8 H36 C16 Br6 N4 O8",
"formula_reduced": "Cu3As4H18C8Br3(NO2)2",
"formula_anonymous": "A2B3C3D4E4F8G18",
"energy": -449.696832,
"energy_per_atom": -5.353533714285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -439.552832,
"band_gap": 2.8057000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0024197,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:00.632000Z",
"spacegroup": 15
}
]
}