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{
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"results": [
{
"id": "mp-23052",
"created_at": "2022-09-04T14:43:14.349360Z",
"structure_string": "Zr2 I2 N2\n1.0\n3.772296 0.000000 0.000000\n0.000000 4.162897 0.000000\n0.000000 0.000000 9.882078\nZr I N\n2 2 2\ndirect\n0.000000 0.500000 0.913486 Zr\n0.500000 0.000000 0.086514 Zr\n0.500000 0.500000 0.678513 I\n0.000000 0.000000 0.321487 I\n0.000000 0.000000 0.975507 N\n0.500000 0.500000 0.024493 N\n",
"nsites": 6,
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"elements": [
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"I",
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"density_atomic": 0.03866353368987725,
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"formula_full": "Zr2 I2 N2",
"formula_reduced": "ZrIN",
"formula_anonymous": "ABC",
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"spacegroup": 59
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{
"id": "mp-570520",
"created_at": "2022-09-04T14:40:31.139150Z",
"structure_string": "Zr2 Hg6 Se4 Cl12\n1.0\n7.732309 0.000000 0.000000\n0.000000 6.785931 0.000000\n0.000000 0.416863 13.497250\nZr Hg Se Cl\n2 6 4 12\ndirect\n0.500000 0.500000 0.500000 Zr\n0.000000 0.500000 0.000000 Zr\n0.294358 0.006852 0.739137 Hg\n0.794358 0.993148 0.760863 Hg\n0.205642 0.006852 0.239137 Hg\n0.500000 0.000000 0.000000 Hg\n0.705642 0.993148 0.260863 Hg\n0.000000 0.000000 0.500000 Hg\n0.462922 0.821024 0.168990 Se\n0.962922 0.178976 0.331010 Se\n0.037078 0.821024 0.668990 Se\n0.537078 0.178976 0.831010 Se\n0.351056 0.809168 0.441771 Cl\n0.221935 0.363415 0.565567 Cl\n0.050503 0.351511 0.835917 Cl\n0.278065 0.363415 0.065567 Cl\n0.778065 0.636585 0.434433 Cl\n0.148944 0.809168 0.941771 Cl\n0.449497 0.351511 0.335917 Cl\n0.851056 0.190832 0.058229 Cl\n0.949497 0.648489 0.164083 Cl\n0.550503 0.648489 0.664083 Cl\n0.648944 0.190832 0.558229 Cl\n0.721935 0.636585 0.934433 Cl\n",
"nsites": 24,
"nelements": 4,
"elements": [
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"Se",
"Cl"
],
"chemical_system": "Cl-Hg-Se-Zr",
"density": 4.987771570208066,
"density_atomic": 0.033888106959812446,
"volume": 708.2130621359686,
"volume_molar": 17.770661451055954,
"formula_full": "Zr2 Hg6 Se4 Cl12",
"formula_reduced": "ZrHg3(SeCl3)2",
"formula_anonymous": "AB2C3D6",
"energy": -88.79509904,
"energy_per_atom": -3.699795793333333,
"energy_above_hull": null,
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"energy_uncorrected": -79.53909904,
"band_gap": 2.5759,
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"total_magnetization": 0.0033049,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:54.571000Z",
"spacegroup": 14
},
{
"id": "mp-569970",
"created_at": "2022-09-04T14:45:18.358060Z",
"structure_string": "Zr2 Hg6 Se4 Br12\n1.0\n7.793283 0.000000 0.000000\n0.000000 7.187285 0.000000\n0.000000 0.484507 13.887218\nZr Hg Se Br\n2 6 4 12\ndirect\n0.000000 0.500000 0.000000 Zr\n0.500000 0.500000 0.500000 Zr\n0.199859 0.007114 0.238602 Hg\n0.800141 0.992886 0.761398 Hg\n0.300141 0.007114 0.738602 Hg\n0.699859 0.992886 0.261398 Hg\n0.500000 0.000000 0.000000 Hg\n0.000000 0.000000 0.500000 Hg\n0.541903 0.162208 0.831909 Se\n0.958097 0.162208 0.331909 Se\n0.458097 0.837792 0.168091 Se\n0.041903 0.837792 0.668091 Se\n0.202425 0.369078 0.563687 Br\n0.050187 0.356441 0.829305 Br\n0.449813 0.356441 0.329305 Br\n0.702425 0.630922 0.936313 Br\n0.297575 0.369078 0.063687 Br\n0.146510 0.817977 0.938780 Br\n0.550187 0.643559 0.670695 Br\n0.853490 0.182023 0.061220 Br\n0.797575 0.630922 0.436313 Br\n0.646510 0.182023 0.561220 Br\n0.949813 0.643559 0.170695 Br\n0.353490 0.817977 0.438780 Br\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Zr",
"Hg",
"Se",
"Br"
],
"chemical_system": "Br-Hg-Se-Zr",
"density": 5.679897820314794,
"density_atomic": 0.030853943152648527,
"volume": 777.8584371294475,
"volume_molar": 19.518220832279763,
"formula_full": "Zr2 Hg6 Se4 Br12",
"formula_reduced": "ZrHg3(SeBr3)2",
"formula_anonymous": "AB2C3D6",
"energy": -79.87506149999999,
"energy_per_atom": -3.3281275624999993,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -71.5790615,
"band_gap": 1.9368,
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"is_magnetic": false,
"total_magnetization": 0.0004357,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:00Z",
"spacegroup": 14
},
{
"id": "mp-554183",
"created_at": "2022-09-04T14:41:53.249584Z",
"structure_string": "Zr2 Hg6 S4 Cl12\n1.0\n7.544576 0.000000 0.000000\n0.000000 6.784090 0.000000\n0.000000 0.341387 13.279956\nZr Hg S Cl\n2 6 4 12\ndirect\n0.500000 0.500000 0.500000 Zr\n0.000000 0.500000 0.000000 Zr\n0.794725 0.991566 0.759524 Hg\n0.205275 0.008434 0.240476 Hg\n0.294725 0.008434 0.740476 Hg\n0.705275 0.991566 0.259524 Hg\n0.000000 0.000000 0.500000 Hg\n0.500000 0.000000 0.000000 Hg\n0.960958 0.152608 0.332007 S\n0.460958 0.847392 0.167993 S\n0.539042 0.152608 0.832007 S\n0.039042 0.847392 0.667993 S\n0.950559 0.647516 0.167268 Cl\n0.287000 0.366947 0.063768 Cl\n0.713000 0.633053 0.936232 Cl\n0.549441 0.647516 0.667268 Cl\n0.787000 0.633053 0.436232 Cl\n0.853172 0.186549 0.059417 Cl\n0.450559 0.352484 0.332732 Cl\n0.049441 0.352484 0.832732 Cl\n0.146828 0.813451 0.940583 Cl\n0.213000 0.366947 0.563768 Cl\n0.646828 0.186549 0.559417 Cl\n0.353172 0.813451 0.440583 Cl\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Zr",
"Hg",
"S",
"Cl"
],
"chemical_system": "Cl-Hg-S-Zr",
"density": 4.738675899448305,
"density_atomic": 0.03530922351355259,
"volume": 679.7090848171209,
"volume_molar": 17.055432435914504,
"formula_full": "Zr2 Hg6 S4 Cl12",
"formula_reduced": "ZrHg3(SCl3)2",
"formula_anonymous": "AB2C3D6",
"energy": -90.69609351,
"energy_per_atom": -3.77900389625,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -81.31609351,
"band_gap": 2.5687,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.000373,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:37.912000Z",
"spacegroup": 14
},
{
"id": "mp-1207395",
"created_at": "2022-09-04T14:42:00.268125Z",
"structure_string": "Zr2 Hg6 S4 Br12\n1.0\n7.664032 0.000000 0.000000\n0.000000 7.143609 0.000000\n0.000000 0.353280 13.674626\nZr Hg S Br\n2 6 4 12\ndirect\n0.000000 0.000000 0.000000 Zr\n0.500000 0.000000 0.500000 Zr\n0.704698 0.492156 0.259398 Hg\n0.295302 0.507844 0.740602 Hg\n0.204698 0.507844 0.240602 Hg\n0.795302 0.492156 0.759398 Hg\n0.000000 0.500000 0.500000 Hg\n0.500000 0.500000 0.000000 Hg\n0.960914 0.637539 0.331808 S\n0.039086 0.362461 0.668192 S\n0.460914 0.362461 0.168192 S\n0.539086 0.637539 0.831808 S\n0.449162 0.851698 0.327621 Br\n0.550838 0.148302 0.672379 Br\n0.949162 0.148302 0.172379 Br\n0.050838 0.851698 0.827621 Br\n0.298903 0.865768 0.065872 Br\n0.701097 0.134232 0.934128 Br\n0.798903 0.134232 0.434128 Br\n0.201097 0.865768 0.565872 Br\n0.850383 0.679916 0.060469 Br\n0.149617 0.320084 0.939531 Br\n0.350383 0.320084 0.439531 Br\n0.649617 0.679916 0.560469 Br\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Zr",
"Hg",
"S",
"Br"
],
"chemical_system": "Br-Hg-S-Zr",
"density": 5.485290467188817,
"density_atomic": 0.03205684662235137,
"volume": 748.670019940957,
"volume_molar": 18.785817678651874,
"formula_full": "Zr2 Hg6 S4 Br12",
"formula_reduced": "ZrHg3(SBr3)2",
"formula_anonymous": "AB2C3D6",
"energy": -81.71340824,
"energy_per_atom": -3.4047253433333338,
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"band_gap": 1.8586,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:42.974000Z",
"spacegroup": 14
},
{
"id": "mp-1188042",
"created_at": "2022-09-04T14:42:58.187716Z",
"structure_string": "Zr2 Hg6\n1.0\n3.227215 -5.589700 0.000000\n3.227215 5.589700 0.000000\n0.000000 0.000000 4.880334\nZr Hg\n2 6\ndirect\n0.333333 0.666667 0.750000 Zr\n0.666667 0.333333 0.250000 Zr\n0.169087 0.338173 0.250000 Hg\n0.661827 0.830913 0.250000 Hg\n0.169087 0.830913 0.250000 Hg\n0.830913 0.661827 0.750000 Hg\n0.338173 0.169087 0.750000 Hg\n0.830913 0.169087 0.750000 Hg\n",
"nsites": 8,
"nelements": 2,
"elements": [
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],
"chemical_system": "Hg-Zr",
"density": 13.071114752110695,
"density_atomic": 0.04543536766813318,
"volume": 176.07428773182193,
"volume_molar": 13.25430181172216,
"formula_full": "Zr2 Hg6",
"formula_reduced": "ZrHg3",
"formula_anonymous": "AB3",
"energy": -19.25482608,
"energy_per_atom": -2.40685326,
"energy_above_hull": null,
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"energy_uncorrected": -19.25482608,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:36:08.080000Z",
"spacegroup": 194
},
{
"id": "mp-1096259",
"created_at": "2022-09-04T14:41:45.753162Z",
"structure_string": "Zr2 Hg1 Au1\n1.0\n-5.690312 5.948085 8.298786\n5.690312 -5.948085 8.298786\n5.690312 5.948085 -8.298786\nZr Hg Au\n2 1 1\ndirect\n0.000000 0.230362 0.230362 Zr\n0.000000 0.769638 0.769638 Zr\n0.000000 0.500000 0.500000 Hg\n0.000000 0.000000 0.000000 Au\n",
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"elements": [
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],
"chemical_system": "Au-Hg-Zr",
"density": 0.8572208183772435,
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"volume": 1123.5380954165623,
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"updated_at": "2021-11-28T01:35:23.125000Z",
"spacegroup": 71
},
{
"id": "mp-600208",
"created_at": "2022-09-04T14:47:35.065901Z",
"structure_string": "Zr2 H72 C32 N8 O32\n1.0\n10.179875 0.000000 0.000000\n0.000000 12.006897 0.000000\n0.000000 4.501411 11.654006\nZr H C N O\n2 72 32 8 32\ndirect\n0.200017 0.940748 0.266865 Zr\n0.700017 0.059252 0.733135 Zr\n0.074428 0.581313 0.437002 H\n0.275202 0.643265 0.079804 H\n0.248013 0.583449 0.424892 H\n0.595864 0.436154 0.068082 H\n0.514611 0.656113 0.136949 H\n0.835776 0.622313 0.626646 H\n0.651096 0.272528 0.996483 H\n0.748013 0.416551 0.575108 H\n0.425811 0.547316 0.208386 H\n0.741116 0.711397 0.068648 H\n0.993051 0.569227 0.107049 H\n0.405099 0.487784 0.389630 H\n0.151096 0.727472 0.003517 H\n0.757748 0.375122 0.105995 H\n0.576072 0.898196 0.020392 H\n0.158392 0.276124 0.482308 H\n0.734473 0.717747 0.192395 H\n0.289254 0.504477 0.696330 H\n0.960363 0.973838 0.502997 H\n0.078342 0.635095 0.194375 H\n0.460363 0.026162 0.497003 H\n0.088775 0.612790 0.610203 H\n0.095864 0.563846 0.931918 H\n0.814023 0.891875 0.554418 H\n0.510579 0.788672 0.935885 H\n0.014611 0.343887 0.863051 H\n0.588775 0.387210 0.389797 H\n0.234473 0.282253 0.807605 H\n0.076072 0.101804 0.979608 H\n0.626993 0.508637 0.805343 H\n0.658392 0.723876 0.517692 H\n0.574428 0.418687 0.562998 H\n0.366480 0.835381 0.853184 H\n0.236168 0.485829 0.009342 H\n0.178420 0.719558 0.515330 H\n0.140157 0.285096 0.353248 H\n0.930292 0.019357 0.983609 H\n0.799311 0.341632 0.314600 H\n0.812211 0.937055 0.141263 H\n0.578342 0.364905 0.805625 H\n0.257748 0.624878 0.894005 H\n0.052900 0.005178 0.759868 H\n0.358723 0.217799 0.283936 H\n0.126993 0.491363 0.194657 H\n0.430292 0.980643 0.016391 H\n0.858723 0.782201 0.716064 H\n0.866480 0.164619 0.146816 H\n0.168961 0.462269 0.537028 H\n0.012673 0.814277 0.763707 H\n0.381381 0.611752 0.583451 H\n0.335776 0.377687 0.373354 H\n0.775202 0.356735 0.920196 H\n0.905099 0.512216 0.610370 H\n0.881381 0.388248 0.416549 H\n0.241116 0.288603 0.931352 H\n0.010579 0.211328 0.064115 H\n0.836739 0.977485 0.263112 H\n0.299311 0.658368 0.685400 H\n0.586681 0.962734 0.387325 H\n0.336739 0.022515 0.736888 H\n0.668961 0.537731 0.462972 H\n0.736168 0.514171 0.990658 H\n0.314023 0.108125 0.445582 H\n0.552900 0.994822 0.240132 H\n0.640157 0.714904 0.646752 H\n0.925811 0.452684 0.791614 H\n0.312211 0.062945 0.858737 H\n0.678420 0.280442 0.484670 H\n0.789254 0.495523 0.303670 H\n0.086681 0.037266 0.612675 H\n0.493051 0.430773 0.892951 H\n0.512673 0.185723 0.236293 H\n0.845336 0.822415 0.867331 C\n0.588738 0.420699 0.857673 C\n0.783005 0.077685 0.481623 C\n0.021507 0.020741 0.030349 C\n0.510236 0.958396 0.326937 C\n0.088738 0.579301 0.142327 C\n0.972445 0.170664 0.653082 C\n0.368843 0.027753 0.449493 C\n0.472445 0.829336 0.346918 C\n0.521507 0.979259 0.969651 C\n0.868843 0.972247 0.550507 C\n0.010236 0.041604 0.673063 C\n0.909182 0.842277 0.751142 C\n0.294039 0.597621 0.638018 C\n0.430920 0.183762 0.721409 C\n0.930920 0.816238 0.278591 C\n0.166134 0.557818 0.485659 C\n0.885896 0.941569 0.203872 C\n0.040349 0.169412 0.242589 C\n0.794039 0.402379 0.361982 C\n0.409182 0.157723 0.248858 C\n0.385896 0.058431 0.796128 C\n0.471936 0.853950 0.855924 C\n0.971936 0.146050 0.144076 C\n0.283005 0.922315 0.518377 C\n0.693063 0.425935 0.035203 C\n0.540349 0.830588 0.757411 C\n0.193063 0.574065 0.964797 C\n0.608443 0.084137 0.964455 C\n0.345336 0.177585 0.132669 C\n0.666134 0.442182 0.514341 C\n0.108443 0.915863 0.035545 C\n0.894717 0.966909 0.669255 N\n0.180920 0.638299 0.046194 N\n0.680920 0.361701 0.953806 N\n0.495555 0.976688 0.853713 N\n0.675749 0.372790 0.437168 N\n0.995555 0.023312 0.146287 N\n0.175749 0.627210 0.562832 N\n0.394717 0.033091 0.330745 N\n0.179812 0.294676 0.867896 O\n0.529941 0.731362 0.747845 O\n0.916228 0.568584 0.649598 O\n0.044102 0.256241 0.597995 O\n0.361306 0.272875 0.707753 O\n0.109477 0.879936 0.952649 O\n0.609477 0.120064 0.047351 O\n0.042742 0.812765 0.330719 O\n0.929438 0.383712 0.864403 O\n0.773755 0.107704 0.376046 O\n0.680755 0.129634 0.873930 O\n0.779829 0.912836 0.875017 O\n0.861306 0.727125 0.292247 O\n0.206082 0.294610 0.408662 O\n0.679812 0.705324 0.132104 O\n0.111757 0.082387 0.310538 O\n0.352460 0.276659 0.054011 O\n0.217940 0.871034 0.457842 O\n0.029941 0.268638 0.252155 O\n0.863053 0.181847 0.702459 O\n0.273755 0.892296 0.623954 O\n0.416228 0.431416 0.350402 O\n0.544102 0.743759 0.402005 O\n0.363053 0.818153 0.297541 O\n0.852460 0.723341 0.945989 O\n0.279829 0.087164 0.124983 O\n0.542742 0.187235 0.669281 O\n0.429438 0.616288 0.135597 O\n0.706082 0.705390 0.591338 O\n0.611757 0.917613 0.689462 O\n0.717940 0.128966 0.542158 O\n0.180755 0.870366 0.126070 O\n",
"nsites": 146,
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"elements": [
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"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-N-O-Zr",
"density": 1.472788187665075,
"density_atomic": 0.10249540316211875,
"volume": 1424.4541266798988,
"volume_molar": 5.875522778787138,
"formula_full": "Zr2 H72 C32 N8 O32",
"formula_reduced": "ZrH36C16(NO4)4",
"formula_anonymous": "AB4C16D16E36",
"energy": -900.57258791,
"energy_per_atom": -6.168305396643836,
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