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{
"count": 146323,
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"results": [
{
"id": "mp-1199187",
"created_at": "2022-09-04T14:43:56.163569Z",
"structure_string": "Zn2 H24 C4 S4 N8 Cl4 O8\n1.0\n14.472108 0.000000 0.000000\n0.000000 4.936248 0.000000\n0.000000 0.000000 9.391231\nZn H C S N Cl O\n2 24 4 4 8 4 8\ndirect\n0.000000 0.410019 0.337056 Zn\n0.500000 0.589981 0.837056 Zn\n0.630260 0.243921 0.268145 H\n0.369740 0.243921 0.268145 H\n0.869740 0.756079 0.768145 H\n0.130260 0.756079 0.768145 H\n0.587404 0.010400 0.401855 H\n0.412596 0.010400 0.401855 H\n0.912596 0.989600 0.901855 H\n0.087404 0.989600 0.901855 H\n0.669270 0.264650 0.451362 H\n0.330730 0.264650 0.451362 H\n0.830730 0.735350 0.951362 H\n0.169270 0.735350 0.951362 H\n0.833827 0.153530 0.193420 H\n0.166173 0.153530 0.193420 H\n0.666173 0.846470 0.693420 H\n0.333827 0.846470 0.693420 H\n0.833228 0.363033 0.437201 H\n0.166772 0.363033 0.437201 H\n0.666772 0.636967 0.937201 H\n0.333228 0.636967 0.937201 H\n0.892333 0.081999 0.480490 H\n0.107667 0.081999 0.480490 H\n0.607667 0.918001 0.980490 H\n0.392333 0.918001 0.980490 H\n0.646686 0.130273 0.365181 C\n0.353314 0.130273 0.365181 C\n0.853314 0.869727 0.865181 C\n0.146686 0.869727 0.865181 C\n0.735328 0.892236 0.327367 S\n0.264672 0.892236 0.327367 S\n0.764672 0.107764 0.827367 S\n0.235328 0.107764 0.827367 S\n0.833552 0.056076 0.289803 N\n0.166448 0.056076 0.289803 N\n0.666448 0.943924 0.789803 N\n0.333552 0.943924 0.789803 N\n0.876095 0.212898 0.398778 N\n0.123905 0.212898 0.398778 N\n0.623905 0.787102 0.898778 N\n0.376095 0.787102 0.898778 N\n0.000000 0.717784 0.516724 Cl\n0.500000 0.282216 0.016724 Cl\n0.000000 0.418859 0.100784 Cl\n0.500000 0.581141 0.600784 Cl\n0.713490 0.747105 0.198266 O\n0.286510 0.747105 0.198266 O\n0.786510 0.252895 0.698266 O\n0.213490 0.252895 0.698266 O\n0.753806 0.743028 0.457855 O\n0.246194 0.743028 0.457855 O\n0.746194 0.256972 0.957855 O\n0.253806 0.256972 0.957855 O\n",
"nsites": 54,
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"elements": [
"Zn",
"H",
"C",
"S",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-N-O-S-Zn",
"density": 1.7651929732896685,
"density_atomic": 0.08049010074915039,
"volume": 670.8899541360059,
"volume_molar": 7.481840256068467,
"formula_full": "Zn2 H24 C4 S4 N8 Cl4 O8",
"formula_reduced": "ZnH12C2S2N4(ClO2)2",
"formula_anonymous": "AB2C2D2E4F4G12",
"energy": -286.49606969,
"energy_per_atom": -5.305482772037037,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -275.65606969,
"band_gap": 5.115,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0750752,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:30.050000Z",
"spacegroup": 31
},
{
"id": "mp-1194676",
"created_at": "2022-09-04T14:45:08.664694Z",
"structure_string": "Zn2 H48 Au4 C24 S16 N8 Cl8\n1.0\n5.226478 8.647847 0.000000\n-5.226478 8.647847 0.000000\n0.000000 7.396568 18.594574\nZn H Au C S N Cl\n2 48 4 24 16 8 8\ndirect\n0.531633 0.468367 0.250000 Zn\n0.468367 0.531633 0.750000 Zn\n0.935550 0.155133 0.854851 H\n0.844867 0.064450 0.645149 H\n0.064450 0.844867 0.145149 H\n0.155133 0.935550 0.354851 H\n0.772699 0.334365 0.852930 H\n0.665635 0.227301 0.647070 H\n0.227301 0.665635 0.147070 H\n0.334365 0.772699 0.352930 H\n0.775201 0.190546 0.819547 H\n0.809454 0.224799 0.680453 H\n0.224799 0.809454 0.180453 H\n0.190546 0.775201 0.319547 H\n0.502414 0.214713 0.969058 H\n0.785287 0.497586 0.530942 H\n0.497586 0.785287 0.030942 H\n0.214713 0.502414 0.469058 H\n0.559496 0.368820 0.928511 H\n0.631180 0.440504 0.571489 H\n0.440504 0.631180 0.071489 H\n0.368820 0.559496 0.428511 H\n0.591505 0.264304 0.017319 H\n0.735696 0.408495 0.482681 H\n0.408495 0.735696 0.982681 H\n0.264304 0.591505 0.517319 H\n0.345688 0.179499 0.091810 H\n0.820501 0.654312 0.408190 H\n0.654312 0.820501 0.908190 H\n0.179499 0.345688 0.591810 H\n0.344672 0.065862 0.180661 H\n0.934138 0.655328 0.319339 H\n0.655328 0.934138 0.819339 H\n0.065862 0.344672 0.680661 H\n0.401963 0.221021 0.157124 H\n0.778979 0.598037 0.342876 H\n0.598037 0.778979 0.842876 H\n0.221021 0.401963 0.657124 H\n0.969049 0.312933 0.255304 H\n0.687067 0.030951 0.244696 H\n0.030951 0.687067 0.744696 H\n0.312933 0.969049 0.755304 H\n0.148717 0.214438 0.283631 H\n0.785562 0.851283 0.216369 H\n0.851283 0.785562 0.716369 H\n0.214438 0.148717 0.783631 H\n0.086597 0.121304 0.244228 H\n0.878696 0.913403 0.255772 H\n0.913403 0.878696 0.755772 H\n0.121304 0.086597 0.744228 H\n0.948061 0.705395 0.043437 Au\n0.294605 0.051939 0.456563 Au\n0.051939 0.294605 0.956563 Au\n0.705395 0.948061 0.543437 Au\n0.803845 0.009815 0.965868 C\n0.990185 0.196155 0.534132 C\n0.196155 0.990185 0.034132 C\n0.009815 0.803845 0.465868 C\n0.811318 0.210715 0.860532 C\n0.789285 0.188682 0.639468 C\n0.188682 0.789285 0.139468 C\n0.210715 0.811318 0.360532 C\n0.588706 0.256198 0.964303 C\n0.743802 0.411294 0.535697 C\n0.411294 0.743802 0.035697 C\n0.256198 0.588706 0.464303 C\n0.096976 0.414888 0.131030 C\n0.585112 0.903024 0.368970 C\n0.903024 0.585112 0.868970 C\n0.414888 0.096976 0.631030 C\n0.324501 0.181572 0.148783 C\n0.818428 0.675499 0.351217 C\n0.675499 0.818428 0.851217 C\n0.181572 0.324501 0.648783 C\n0.087149 0.230562 0.243169 C\n0.769438 0.912851 0.256831 C\n0.912851 0.769438 0.756831 C\n0.230562 0.087149 0.743169 C\n0.981852 0.879914 0.932989 S\n0.120086 0.018148 0.567011 S\n0.018148 0.120086 0.067011 S\n0.879914 0.981852 0.432989 S\n0.718481 0.930577 0.047771 S\n0.069423 0.281519 0.452229 S\n0.281519 0.069423 0.952229 S\n0.930577 0.718481 0.547771 S\n0.181645 0.483486 0.045773 S\n0.516514 0.818355 0.454227 S\n0.818355 0.516514 0.954227 S\n0.483486 0.181645 0.545773 S\n0.909934 0.539414 0.154921 S\n0.460586 0.090066 0.345079 S\n0.090066 0.460586 0.845079 S\n0.539414 0.909934 0.654921 S\n0.739397 0.153108 0.932331 N\n0.846892 0.260603 0.567669 N\n0.260603 0.846892 0.067669 N\n0.153108 0.739397 0.432331 N\n0.165379 0.282416 0.171882 N\n0.717584 0.834621 0.328118 N\n0.834621 0.717584 0.828118 N\n0.282416 0.165379 0.671882 N\n0.527017 0.713750 0.211335 Cl\n0.286250 0.472983 0.288665 Cl\n0.472983 0.286250 0.788665 Cl\n0.713750 0.527017 0.711335 Cl\n0.634741 0.343505 0.155589 Cl\n0.656495 0.365259 0.344411 Cl\n0.365259 0.656495 0.844411 Cl\n0.343505 0.634741 0.655589 Cl\n",
"nsites": 110,
"nelements": 7,
"elements": [
"Zn",
"H",
"Au",
"C",
"S",
"N",
"Cl"
],
"chemical_system": "Au-C-Cl-H-N-S-Zn",
"density": 2.1378684969430504,
"density_atomic": 0.06544241722138289,
"volume": 1680.8670075233438,
"volume_molar": 9.202197925586868,
"formula_full": "Zn2 H48 Au4 C24 S16 N8 Cl8",
"formula_reduced": "ZnH24Au2C12S8(NCl)4",
"formula_anonymous": "AB2C4D4E8F12G24",
"energy": -580.08980449,
"energy_per_atom": -5.273543677181818,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -567.12980449,
"band_gap": 1.6528,
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"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:50.639000Z",
"spacegroup": 15
},
{
"id": "mp-728213",
"created_at": "2022-09-04T14:41:47.274840Z",
"structure_string": "Zn2 Cr2 H56 C12 N24 Cl10 O16\n1.0\n10.737672 0.000000 0.000000\n-3.512817 10.431430 0.000000\n-2.703693 -3.737585 12.591787\nZn Cr H C N Cl O\n2 2 56 12 24 10 16\ndirect\n0.406524 0.698142 0.669578 Zn\n0.593476 0.301858 0.330422 Zn\n0.960059 0.957298 0.237903 Cr\n0.039941 0.042702 0.762097 Cr\n0.869481 0.290861 0.164160 H\n0.130519 0.709139 0.835840 H\n0.022540 0.393196 0.145668 H\n0.977460 0.606804 0.854332 H\n0.217478 0.323534 0.182103 H\n0.782522 0.676466 0.817897 H\n0.179084 0.156980 0.186808 H\n0.820916 0.843020 0.813192 H\n0.523624 0.833651 0.349921 H\n0.476376 0.166349 0.650079 H\n0.619592 0.002280 0.366023 H\n0.380408 0.997720 0.633977 H\n0.756497 0.713595 0.250232 H\n0.243503 0.286405 0.749768 H\n0.598287 0.667701 0.275473 H\n0.401713 0.332299 0.724527 H\n0.671955 0.617081 0.957677 H\n0.328045 0.382919 0.042323 H\n0.549408 0.683629 0.914897 H\n0.450592 0.316371 0.085103 H\n0.730881 0.001334 0.103642 H\n0.269119 0.998666 0.896358 H\n0.582639 0.901992 0.998078 H\n0.417361 0.098008 0.001922 H\n0.958380 0.726095 0.081684 H\n0.041620 0.273905 0.918316 H\n0.089434 0.662010 0.075505 H\n0.910566 0.337990 0.924495 H\n0.315955 0.816152 0.124740 H\n0.684045 0.183848 0.875260 H\n0.352991 0.977821 0.202096 H\n0.647009 0.022179 0.797904 H\n0.093045 0.606557 0.376228 H\n0.906955 0.393443 0.623772 H\n0.937856 0.575392 0.279655 H\n0.062144 0.424608 0.720345 H\n0.270804 0.823991 0.402818 H\n0.729196 0.176009 0.597182 H\n0.214550 0.955877 0.392929 H\n0.785450 0.044123 0.607071 H\n0.329791 0.259715 0.456340 H\n0.670209 0.740285 0.543660 H\n0.274005 0.381282 0.518032 H\n0.725995 0.618718 0.481968 H\n0.030093 0.332493 0.468374 H\n0.969907 0.667507 0.531626 H\n0.920850 0.167959 0.394464 H\n0.079150 0.832041 0.605536 H\n0.377243 0.625042 0.374111 H\n0.622757 0.374958 0.625889 H\n0.313829 0.631830 0.261069 H\n0.686171 0.368170 0.738931 H\n0.730197 0.407299 0.153241 H\n0.269803 0.592701 0.846759 H\n0.776898 0.494951 0.079130 H\n0.223102 0.505049 0.920870 H\n0.017783 0.215462 0.175996 C\n0.982217 0.784538 0.824004 C\n0.702407 0.870431 0.305580 C\n0.297593 0.129569 0.694420 C\n0.712919 0.808817 0.043322 C\n0.287081 0.191183 0.956678 C\n0.150658 0.865481 0.136994 C\n0.849342 0.134519 0.863006 C\n0.064421 0.769945 0.337663 C\n0.935579 0.230055 0.662337 C\n0.123695 0.201752 0.422973 C\n0.876305 0.798248 0.577027 C\n0.970006 0.312885 0.167730 N\n0.029994 0.687115 0.832270 N\n0.148508 0.234694 0.181051 N\n0.851492 0.765306 0.818949 N\n0.610243 0.905163 0.346132 N\n0.389757 0.094837 0.653868 N\n0.678822 0.740533 0.266557 N\n0.321178 0.259467 0.733443 N\n0.635608 0.692530 0.968569 N\n0.364392 0.307470 0.031431 N\n0.668098 0.910010 0.052315 N\n0.331902 0.089990 0.947685 N\n0.059228 0.741871 0.089153 N\n0.940772 0.258129 0.910847 N\n0.285027 0.893335 0.145173 N\n0.714973 0.106665 0.854827 N\n0.031036 0.639750 0.330599 N\n0.968964 0.360250 0.669401 N\n0.192490 0.857718 0.389073 N\n0.807510 0.142282 0.610927 N\n0.252671 0.286155 0.474808 N\n0.747329 0.713845 0.525192 N\n0.017267 0.237775 0.430228 N\n0.982733 0.762225 0.569772 N\n0.783396 0.468795 0.907889 Cl\n0.216604 0.531205 0.092111 Cl\n0.192946 0.577528 0.554501 Cl\n0.807054 0.422472 0.445499 Cl\n0.516482 0.554211 0.691222 Cl\n0.483518 0.445789 0.308778 Cl\n0.523967 0.859246 0.602880 Cl\n0.476033 0.140754 0.397120 Cl\n0.389916 0.804419 0.833672 Cl\n0.610084 0.195581 0.166328 Cl\n0.933465 0.104252 0.180004 O\n0.066535 0.895748 0.819996 O\n0.810356 0.964763 0.304062 O\n0.189644 0.035237 0.695938 O\n0.826199 0.817654 0.104572 O\n0.173801 0.182346 0.895428 O\n0.115211 0.962981 0.173356 O\n0.884789 0.037019 0.826644 O\n0.968610 0.805953 0.294720 O\n0.031390 0.194047 0.705280 O\n0.106149 0.084379 0.367528 O\n0.893851 0.915621 0.632472 O\n0.355682 0.686243 0.336333 O\n0.644318 0.313757 0.663667 O\n0.785662 0.497922 0.154319 O\n0.214338 0.502078 0.845681 O\n",
"nsites": 122,
"nelements": 7,
"elements": [
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"Cr",
"H",
"C",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-Cr-H-N-O-Zn",
"density": 1.6271816576737763,
"density_atomic": 0.08650047262156124,
"volume": 1410.3969181041225,
"volume_molar": 6.961974400240342,
"formula_full": "Zn2 Cr2 H56 C12 N24 Cl10 O16",
"formula_reduced": "ZnCrH28C6N12Cl5O8",
"formula_anonymous": "ABC5D6E8F12G28",
"energy": -726.47793671,
"energy_per_atom": -5.954737186147541,
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"energy_uncorrected": -696.68393671,
"band_gap": 3.4335,
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"total_magnetization": 2.0148159,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:25.368000Z",
"spacegroup": 2
},
{
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