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{
"id": "mp-651409",
"created_at": "2022-09-04T14:45:33.445191Z",
"structure_string": "Hf6 Te12 Cl72\n1.0\n12.142209 -0.099390 23.810510\n5.642538 10.751972 23.810510\n-0.165934 -0.099390 26.727255\nHf Te Cl\n6 12 72\ndirect\n0.750000 0.750000 0.750000 Hf\n0.358301 0.358301 0.358301 Hf\n0.641699 0.641699 0.641699 Hf\n0.858301 0.858301 0.858301 Hf\n0.141699 0.141699 0.141699 Hf\n0.250000 0.250000 0.250000 Hf\n0.286060 0.959624 0.608213 Te\n0.608213 0.286060 0.959624 Te\n0.040376 0.391787 0.713940 Te\n0.891787 0.540376 0.213940 Te\n0.391787 0.713940 0.040376 Te\n0.108213 0.459624 0.786060 Te\n0.786060 0.108213 0.459624 Te\n0.459624 0.786060 0.108213 Te\n0.959624 0.608213 0.286060 Te\n0.540376 0.213940 0.891787 Te\n0.713940 0.040376 0.391787 Te\n0.213940 0.891787 0.540376 Te\n0.033636 0.482976 0.068274 Cl\n0.775155 0.478308 0.716238 Cl\n0.244470 0.444299 0.608718 Cl\n0.671184 0.443883 0.729496 Cl\n0.255530 0.891282 0.055701 Cl\n0.828816 0.770504 0.056117 Cl\n0.533636 0.568274 -0.017024 Cl\n0.025113 0.247978 0.803122 Cl\n0.943883 0.171184 0.229496 Cl\n0.665317 -0.048496 0.688074 Cl\n-0.033636 0.517024 0.931726 Cl\n0.931726 -0.033636 0.517024 Cl\n0.474887 0.696878 0.252022 Cl\n0.548496 0.834683 0.811926 Cl\n0.021692 0.724845 0.783762 Cl\n0.391282 0.755530 0.555701 Cl\n0.752022 0.196878 0.974887 Cl\n0.478308 0.716238 0.775155 Cl\n0.556117 0.270504 0.328816 Cl\n0.068274 0.033636 0.482976 Cl\n0.334683 0.048496 0.311926 Cl\n0.252022 0.474887 0.696878 Cl\n0.466364 0.431726 0.017024 Cl\n0.283762 0.224845 0.521692 Cl\n0.048496 0.311926 0.334683 Cl\n0.803122 0.025113 0.247978 Cl\n0.724845 0.783762 0.021692 Cl\n0.744470 0.108718 0.944299 Cl\n0.108718 0.944299 0.744470 Cl\n0.696878 0.252022 0.474887 Cl\n-0.048496 0.688074 0.665317 Cl\n0.482976 0.068274 0.033636 Cl\n-0.017024 0.533636 0.568274 Cl\n0.055701 0.255530 0.891282 Cl\n0.311926 0.334683 0.048496 Cl\n0.188074 0.451504 0.165317 Cl\n0.521692 0.283762 0.224845 Cl\n0.017024 0.466364 0.431726 Cl\n0.811926 0.548496 0.834683 Cl\n0.783762 0.021692 0.724845 Cl\n0.978308 0.275155 0.216238 Cl\n0.247978 0.803122 0.025113 Cl\n0.303122 0.747978 0.525113 Cl\n0.196878 0.974887 0.752022 Cl\n0.770504 0.056117 0.828816 Cl\n0.944299 0.744470 0.108718 Cl\n0.056117 0.828816 0.770504 Cl\n0.431726 0.017024 0.466364 Cl\n0.517024 0.931726 -0.033636 Cl\n0.270504 0.328816 0.556117 Cl\n0.328816 0.556117 0.270504 Cl\n0.688074 0.665317 -0.048496 Cl\n0.608718 0.244470 0.444299 Cl\n0.729496 0.671184 0.443883 Cl\n0.568274 -0.017024 0.533636 Cl\n0.974887 0.752022 0.196878 Cl\n0.444299 0.608718 0.244470 Cl\n0.834683 0.811926 0.548496 Cl\n0.755530 0.555701 0.391282 Cl\n0.443883 0.729496 0.671184 Cl\n0.224845 0.521692 0.283762 Cl\n0.275155 0.216238 0.978308 Cl\n0.171184 0.229496 0.943883 Cl\n0.216238 0.978308 0.275155 Cl\n0.525113 0.303122 0.747978 Cl\n0.747978 0.525113 0.303122 Cl\n0.229496 0.943883 0.171184 Cl\n0.891282 0.055701 0.255530 Cl\n0.451504 0.165317 0.188074 Cl\n0.555701 0.391282 0.755530 Cl\n0.165317 0.188074 0.451504 Cl\n0.716238 0.775155 0.478308 Cl\n",
"nsites": 90,
"nelements": 3,
"elements": [
"Hf",
"Te",
"Cl"
],
"chemical_system": "Cl-Hf-Te",
"density": 2.4026755607365677,
"density_atomic": 0.02526273870020429,
"volume": 3562.559113959889,
"volume_molar": 23.838036055652594,
"formula_full": "Hf6 Te12 Cl72",
"formula_reduced": "Hf(TeCl6)2",
"formula_anonymous": "AB2C12",
"energy": -354.60420334,
"energy_per_atom": -3.940046703777778,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -310.39620334,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.575951,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:11.729000Z",
"spacegroup": 167
},
{
"id": "mp-728651",
"created_at": "2022-09-04T14:44:00.221874Z",
"structure_string": "Sb16 P16 C16 Cl48 O48\n1.0\n10.514374 0.000000 0.000000\n0.000000 18.409374 0.000000\n0.000000 3.434324 18.430503\nSb P C Cl O\n16 16 16 48 48\ndirect\n0.907680 0.976548 0.815854 Sb\n0.407680 0.523452 0.184146 Sb\n0.092320 0.023452 0.184146 Sb\n0.592320 0.476548 0.815854 Sb\n0.889151 0.796925 0.613524 Sb\n0.389151 0.703075 0.386476 Sb\n0.110849 0.203075 0.386476 Sb\n0.610849 0.296925 0.613524 Sb\n0.324570 0.930519 0.674484 Sb\n0.824570 0.569481 0.325516 Sb\n0.675430 0.069481 0.325516 Sb\n0.175430 0.430519 0.674484 Sb\n0.131120 0.719137 0.875089 Sb\n0.631120 0.780863 0.124911 Sb\n0.868880 0.280863 0.124911 Sb\n0.368880 0.219137 0.875089 Sb\n0.855886 0.803773 0.798006 P\n0.355886 0.696227 0.201994 P\n0.144114 0.196227 0.201994 P\n0.644114 0.303773 0.798006 P\n0.018303 0.961548 0.644517 P\n0.518303 0.538452 0.355483 P\n0.981697 0.038452 0.355483 P\n0.481697 0.461548 0.644517 P\n0.180947 0.757323 0.697588 P\n0.680947 0.742677 0.302412 P\n0.819053 0.242677 0.302412 P\n0.319053 0.257323 0.697588 P\n0.206929 0.904250 0.848305 P\n0.706929 0.595750 0.151695 P\n0.793071 0.095750 0.151695 P\n0.293071 0.404250 0.848305 P\n0.738976 0.735616 0.838453 C\n0.238976 0.764384 0.161547 C\n0.261024 0.264384 0.161547 C\n0.761024 0.235616 0.838453 C\n0.927345 0.035784 0.589974 C\n0.427345 0.464216 0.410026 C\n0.072655 0.964216 0.410026 C\n0.572655 0.535784 0.589974 C\n0.281776 0.716393 0.636773 C\n0.781776 0.783607 0.363227 C\n0.718224 0.283607 0.363227 C\n0.218224 0.216393 0.636773 C\n0.309850 0.930291 0.917458 C\n0.809850 0.569709 0.082542 C\n0.690150 0.069709 0.082542 C\n0.190150 0.430291 0.917458 C\n0.022583 0.087204 0.783024 Cl\n0.522583 0.412796 0.216976 Cl\n0.977417 0.912796 0.216976 Cl\n0.477417 0.587204 0.783024 Cl\n0.842600 0.993062 0.930969 Cl\n0.342600 0.506938 0.069031 Cl\n0.157400 0.006938 0.069031 Cl\n0.657400 0.493062 0.930969 Cl\n0.720537 0.021067 0.755123 Cl\n0.220537 0.478933 0.244877 Cl\n0.279463 0.978933 0.244877 Cl\n0.779463 0.521067 0.755123 Cl\n0.781721 0.683642 0.634746 Cl\n0.281721 0.816358 0.365254 Cl\n0.218279 0.316358 0.365254 Cl\n0.718279 0.183642 0.634746 Cl\n0.994628 0.779534 0.507838 Cl\n0.494628 0.720466 0.492162 Cl\n0.005372 0.220466 0.492162 Cl\n0.505372 0.279534 0.507838 Cl\n0.716915 0.865900 0.558031 Cl\n0.216915 0.634100 0.441969 Cl\n0.283085 0.134100 0.441969 Cl\n0.783085 0.365900 0.558031 Cl\n0.426410 0.045177 0.661572 Cl\n0.926410 0.454823 0.338428 Cl\n0.573590 0.954823 0.338428 Cl\n0.073590 0.545177 0.661572 Cl\n0.491910 0.856914 0.730663 Cl\n0.991910 0.643086 0.269337 Cl\n0.508090 0.143086 0.269337 Cl\n0.008090 0.356914 0.730663 Cl\n0.366897 0.909557 0.556893 Cl\n0.866897 0.590443 0.443107 Cl\n0.633103 0.090443 0.443107 Cl\n0.133103 0.409557 0.556893 Cl\n0.015339 0.609996 0.874190 Cl\n0.515339 0.890004 0.125810 Cl\n0.984661 0.390004 0.125810 Cl\n0.484661 0.109996 0.874190 Cl\n0.036419 0.745706 0.980855 Cl\n0.536419 0.754294 0.019145 Cl\n0.963581 0.254294 0.019145 Cl\n0.463581 0.245706 0.980855 Cl\n0.315067 0.662758 0.928741 Cl\n0.815067 0.837242 0.071259 Cl\n0.684933 0.337242 0.071259 Cl\n0.184933 0.162758 0.928741 Cl\n0.824718 0.872741 0.831544 O\n0.324718 0.627259 0.168456 O\n0.175282 0.127259 0.168456 O\n0.675282 0.372741 0.831544 O\n0.983526 0.898262 0.603345 O\n0.483526 0.601738 0.396655 O\n0.016474 0.101738 0.396655 O\n0.516474 0.398262 0.603345 O\n0.201964 0.840796 0.693950 O\n0.701964 0.659204 0.306050 O\n0.798036 0.159204 0.306050 O\n0.298036 0.340796 0.693950 O\n0.230494 0.819671 0.862063 O\n0.730494 0.680329 0.137937 O\n0.769506 0.180329 0.137937 O\n0.269506 0.319671 0.862063 O\n0.976701 0.939947 0.724482 O\n0.476701 0.560053 0.275518 O\n0.023299 0.060053 0.275518 O\n0.523299 0.439947 0.724482 O\n0.159495 0.984305 0.635715 O\n0.659495 0.515695 0.364285 O\n0.840505 0.015695 0.364285 O\n0.340505 0.484305 0.635715 O\n0.256897 0.946580 0.774714 O\n0.756897 0.553420 0.225286 O\n0.743103 0.053420 0.225286 O\n0.243103 0.446580 0.774714 O\n0.066898 0.923042 0.862857 O\n0.566898 0.576958 0.137143 O\n0.933102 0.076958 0.137143 O\n0.433102 0.423042 0.862857 O\n0.819735 0.810843 0.716626 O\n0.319735 0.689157 0.283374 O\n0.180265 0.189157 0.283374 O\n0.680265 0.310843 0.716626 O\n0.046986 0.742621 0.668975 O\n0.546986 0.757379 0.331025 O\n0.953014 0.257379 0.331025 O\n0.453014 0.242621 0.668975 O\n0.206738 0.712244 0.774922 O\n0.706738 0.787756 0.225078 O\n0.793262 0.287756 0.225078 O\n0.293262 0.212244 0.774922 O\n0.997036 0.781263 0.809263 O\n0.497036 0.718737 0.190737 O\n0.002964 0.218737 0.190737 O\n0.502964 0.281263 0.809263 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
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"P",
"C",
"Cl",
"O"
],
"chemical_system": "C-Cl-O-P-Sb",
"density": 2.376503818673886,
"density_atomic": 0.04036480532624022,
"volume": 3567.464251001576,
"volume_molar": 14.919286024860735,
"formula_full": "Sb16 P16 C16 Cl48 O48",
"formula_reduced": "SbPC(ClO)3",
"formula_anonymous": "ABCD3E3",
"energy": -754.9820983,
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"band_gap": 0.5151,
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"updated_at": "2021-11-28T01:36:07.837000Z",
"spacegroup": 14
},
{
"id": "mp-650996",
"created_at": "2022-09-04T14:44:24.695322Z",
"structure_string": "Ru28 C80 S8 O80\n1.0\n11.407386 0.000000 0.000000\n0.000000 14.548652 0.000000\n0.000000 0.000000 21.507221\nRu C S O\n28 80 8 80\ndirect\n0.966880 0.643826 0.297661 Ru\n0.782710 0.393561 0.814547 Ru\n0.457146 0.969658 0.189630 Ru\n0.111452 0.882153 0.015045 Ru\n0.349627 0.769542 0.598538 Ru\n0.738134 0.437680 0.387437 Ru\n0.033120 0.143826 0.202339 Ru\n0.217290 0.893561 0.685453 Ru\n0.053883 0.043855 0.081346 Ru\n0.446117 0.956145 0.581346 Ru\n0.542854 0.469658 0.310370 Ru\n0.849627 0.730458 0.401462 Ru\n0.888548 0.382153 0.484955 Ru\n0.042854 0.030342 0.689630 Ru\n0.533120 0.356174 0.797661 Ru\n0.388548 0.117847 0.515045 Ru\n0.553883 0.456145 0.918654 Ru\n0.650373 0.269542 0.901462 Ru\n0.611452 0.617847 0.984955 Ru\n0.946117 0.543855 0.418654 Ru\n0.466880 0.856174 0.702339 Ru\n0.717290 0.606439 0.314547 Ru\n0.282710 0.106439 0.185453 Ru\n0.261866 0.937680 0.112563 Ru\n0.761866 0.562320 0.887437 Ru\n0.957146 0.530342 0.810370 Ru\n0.238134 0.062320 0.612563 Ru\n0.150373 0.230458 0.098538 Ru\n0.477688 0.180296 0.580599 C\n0.728657 0.169275 0.864570 C\n0.004964 0.100124 0.007422 C\n0.596119 0.693793 0.318048 C\n0.277747 0.116296 0.272261 C\n0.400785 0.498794 0.904187 C\n0.859312 0.581532 0.742742 C\n0.504423 0.207694 0.904544 C\n0.271343 0.669275 0.635430 C\n0.749153 0.679568 0.851295 C\n0.558991 0.031799 0.245346 C\n0.700267 0.230312 0.981884 C\n0.943249 0.134774 0.680469 C\n0.900785 0.001206 0.095813 C\n0.941009 0.968201 0.745346 C\n0.126344 0.103672 0.554453 C\n0.099215 0.501206 0.404187 C\n0.056751 0.634774 0.819531 C\n0.249153 0.820432 0.148705 C\n0.125367 0.665534 0.318139 C\n0.004423 0.292306 0.095456 C\n0.995036 0.600124 0.492578 C\n0.977688 0.319704 0.419401 C\n0.819280 0.271534 0.517418 C\n0.403881 0.193793 0.181952 C\n0.563998 0.236550 0.767145 C\n0.979747 0.965287 0.616948 C\n0.058991 0.468201 0.754654 C\n0.625367 0.834466 0.681861 C\n0.874633 0.165534 0.181861 C\n0.750847 0.320432 0.351295 C\n0.359312 0.918468 0.257258 C\n0.228657 0.330725 0.135430 C\n0.903881 0.306207 0.818048 C\n0.987155 0.093962 0.280705 C\n0.873656 0.603672 0.945547 C\n0.487155 0.406038 0.719295 C\n0.250847 0.179568 0.648705 C\n0.599215 0.998794 0.595813 C\n0.626344 0.396328 0.445547 C\n0.504964 0.399876 0.992578 C\n0.373656 0.896328 0.054453 C\n0.200267 0.269688 0.018116 C\n0.022312 0.819704 0.080599 C\n0.777747 0.383704 0.727739 C\n0.222253 0.883704 0.772261 C\n0.180720 0.771534 0.982582 C\n0.680720 0.728466 0.017418 C\n0.520253 0.034713 0.116948 C\n0.063998 0.263450 0.232855 C\n0.198217 0.967471 0.960535 C\n0.481435 0.618573 0.039610 C\n0.140688 0.081532 0.757258 C\n0.495036 0.899876 0.507422 C\n0.012845 0.593962 0.219295 C\n0.995577 0.792306 0.404544 C\n0.512845 0.906038 0.780705 C\n0.301783 0.032529 0.460535 C\n0.522312 0.680296 0.919401 C\n0.981435 0.881427 0.960390 C\n0.374633 0.334466 0.818139 C\n0.319280 0.228466 0.482582 C\n0.479747 0.534713 0.383052 C\n0.698217 0.532529 0.039465 C\n0.518565 0.118573 0.460390 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{
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{
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{
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"elements": [
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"density": 3.300290310376228,
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"volume_molar": 14.557045070599138,
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"updated_at": "2021-11-28T01:35:23.121000Z",
"spacegroup": 96
},
{
"id": "mp-1219820",
"created_at": "2022-09-04T14:42:08.179644Z",
"structure_string": "Sr21 Hg109\n1.0\n-0.001838 -0.005383 -9.924272\n-6.647534 -11.807974 -0.007418\n-22.912601 13.564138 0.003402\nSr Hg\n21 109\ndirect\n0.497728 0.582113 0.374970 Sr\n0.500720 0.080090 0.870818 Sr\n0.500984 0.150029 0.092106 Sr\n0.504857 0.650434 0.594497 Sr\n0.498908 0.771399 0.019319 Sr\n0.501143 0.272427 0.522240 Sr\n0.501590 0.938469 0.469805 Sr\n0.500360 0.438248 0.967543 Sr\n0.500364 0.824805 0.230062 Sr\n0.501364 0.327320 0.731433 Sr\n0.500945 0.236921 0.302941 Sr\n0.501070 0.738069 0.801342 Sr\n0.206438 0.496388 0.165316 Sr\n0.181811 0.995297 0.666269 Sr\n0.792083 0.496294 0.165432 Sr\n0.999476 0.776525 0.352710 Sr\n0.999314 0.275836 0.852533 Sr\n0.999171 0.084702 0.215764 Sr\n0.000575 0.587900 0.715980 Sr\n0.999247 0.129600 0.433123 Sr\n0.999067 0.628113 0.931965 Sr\n0.334515 0.716390 0.473615 Hg\n0.334306 0.214798 0.971970 Hg\n0.342052 0.937162 0.121216 Hg\n0.348780 0.432565 0.621635 Hg\n0.335906 0.367735 0.405231 Hg\n0.337604 0.868286 0.905298 Hg\n0.670146 0.717348 0.475244 Hg\n0.661449 0.214446 0.972950 Hg\n0.656452 0.936198 0.121303 Hg\n0.667093 0.428690 0.623257 Hg\n0.663051 0.369610 0.405307 Hg\n0.666889 0.869228 0.904234 Hg\n0.501655 -0.000665 0.333814 Hg\n0.499940 0.501405 0.833425 Hg\n0.165766 0.993511 0.332468 Hg\n0.165506 0.492334 0.833026 Hg\n0.834747 0.992273 0.331933 Hg\n0.834833 0.492553 0.832812 Hg\n0.297270 0.433067 0.291852 Hg\n0.297756 0.934398 0.791093 Hg\n0.299430 0.344836 0.066825 Hg\n0.293710 0.841611 0.569134 Hg\n0.301370 0.724448 0.135030 Hg\n0.296711 0.221866 0.636974 Hg\n0.701369 0.435068 0.291681 Hg\n0.699430 0.935623 0.787680 Hg\n0.698866 0.344099 0.066930 Hg\n0.696560 0.855813 0.571721 Hg\n0.699868 0.723939 0.133090 Hg\n0.707721 0.209257 0.637231 Hg\n0.261121 0.666455 0.278252 Hg\n0.260969 0.165004 0.777145 Hg\n0.271600 0.248704 0.197255 Hg\n0.266013 0.748524 0.696847 Hg\n0.253650 0.581398 0.024664 Hg\n0.254840 0.082088 0.522936 Hg\n0.738480 0.666595 0.277901 Hg\n0.736462 0.163354 0.778603 Hg\n0.729476 0.248687 0.198028 Hg\n0.732259 0.758580 0.695477 Hg\n0.742935 0.583292 0.023702 Hg\n0.742624 0.084762 0.526279 Hg\n0.168324 0.913217 0.444851 Hg\n0.165772 0.411866 0.945672 Hg\n0.161460 0.866688 0.233838 Hg\n0.161675 0.368305 0.734482 Hg\n0.163832 0.215197 0.318226 Hg\n0.169734 0.713273 0.819920 Hg\n0.832541 0.913947 0.444540 Hg\n0.836601 0.411920 0.946275 Hg\n0.836973 0.866357 0.233241 Hg\n0.836118 0.367419 0.734859 Hg\n0.835876 0.215307 0.319041 Hg\n0.833786 0.713812 0.820091 Hg\n0.498834 0.574980 0.221936 Hg\n0.500087 0.080733 0.715439 Hg\n0.500521 0.370980 0.167031 Hg\n0.492084 0.877268 0.669040 Hg\n0.499951 0.551446 0.093109 Hg\n0.491832 0.051046 0.593046 Hg\n0.165746 0.572937 0.399871 Hg\n0.168658 0.069707 0.898570 Hg\n0.162921 0.115958 0.095553 Hg\n0.168523 0.607438 0.594626 Hg\n0.162114 0.812858 0.010492 Hg\n0.166488 0.315484 0.509504 Hg\n0.831022 0.570351 0.397444 Hg\n0.832534 0.072065 0.900239 Hg\n0.840741 0.113179 0.095887 Hg\n0.838504 0.615794 0.595751 Hg\n0.836121 0.811673 0.009109 Hg\n0.837103 0.314038 0.509013 Hg\n0.344109 0.807519 0.361693 Hg\n0.346289 0.306292 0.860870 Hg\n0.345988 0.049656 0.228259 Hg\n0.348114 0.550227 0.726648 Hg\n0.345415 0.141195 0.414195 Hg\n0.341796 0.641795 0.915381 Hg\n0.652025 0.805455 0.361879 Hg\n0.653821 0.307672 0.862209 Hg\n0.652472 0.049437 0.227195 Hg\n0.655885 0.555029 0.725697 Hg\n0.658895 0.142199 0.415348 Hg\n0.655195 0.642130 0.914403 Hg\n0.000447 0.736764 0.500697 Hg\n0.999027 0.236761 0.001945 Hg\n0.000691 0.895895 0.116879 Hg\n0.998527 0.397538 0.617046 Hg\n0.002225 0.365115 0.394496 Hg\n0.002045 0.864514 0.895010 Hg\n0.999101 0.347815 0.246369 Hg\n0.998937 0.843829 0.750099 Hg\n0.997632 0.447116 0.051939 Hg\n0.997484 0.946771 0.548841 Hg\n0.999019 0.684269 0.198759 Hg\n0.994514 0.187958 0.696759 Hg\n0.001887 0.015944 0.999953 Hg\n0.998796 0.516155 0.499755 Hg\n0.001780 0.546213 0.295245 Hg\n0.998032 0.045180 0.795398 Hg\n0.998571 0.296082 0.133016 Hg\n0.002032 0.793201 0.631012 Hg\n0.999522 0.665017 0.084515 Hg\n0.005754 0.166798 0.581672 Hg\n0.337903 0.001581 0.005646 Hg\n0.342240 0.503014 0.505339 Hg\n0.664204 0.001949 0.006958 Hg\n0.665382 0.502411 0.507199 Hg\n0.809372 0.992054 0.666450 Hg\n",
"nsites": 130,
"nelements": 2,
"elements": [
"Sr",
"Hg"
],
"chemical_system": "Hg-Sr",
"density": 10.995340522147641,
"density_atomic": 0.03631409740617176,
"volume": 3579.8769427188313,
"volume_molar": 16.583479117331738,
"formula_full": "Sr21 Hg109",
"formula_reduced": "Sr21Hg109",
"formula_anonymous": "A21B109",
"energy": -105.73658013,
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"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 6.69e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:34.500000Z",
"spacegroup": 1
},
{
"id": "mp-1195449",
"created_at": "2022-09-04T14:44:48.008187Z",
"structure_string": "Rb14 Nd22 Te24 Br32 O72\n1.0\n-16.314767 0.000000 0.000000\n-0.000000 16.314767 0.000000\n8.157384 -8.157384 -13.453297\nRb Nd Te Br O\n14 22 24 32 72\ndirect\n0.750000 0.250000 0.500000 Rb\n0.250000 0.750000 0.500000 Rb\n0.382393 0.117607 -0.000000 Rb\n0.617607 0.882393 -0.000000 Rb\n0.117607 0.617607 1.000000 Rb\n0.882393 0.382393 0.000000 Rb\n0.377089 0.630666 0.000000 Rb\n0.622911 0.369334 1.000000 Rb\n0.122911 0.130666 0.000000 Rb\n0.877089 0.869334 1.000000 Rb\n0.369334 0.377089 1.000000 Rb\n0.630666 0.622911 0.000000 Rb\n0.869334 0.122911 1.000000 Rb\n0.130666 0.877089 0.000000 Rb\n0.750000 0.750000 0.500000 Nd\n0.250000 0.250000 0.500000 Nd\n0.516812 0.016812 0.278376 Nd\n0.761564 0.261564 0.278376 Nd\n0.261564 0.516812 0.278376 Nd\n0.016812 0.761564 0.278376 Nd\n0.483188 0.983188 0.721624 Nd\n0.238436 0.738436 0.721624 Nd\n0.738436 0.483188 0.721624 Nd\n0.983188 0.238436 0.721624 Nd\n0.750000 0.004493 0.500000 Nd\n0.750000 0.495507 0.500000 Nd\n0.250000 0.504493 0.500000 Nd\n0.250000 0.995507 0.500000 Nd\n0.495507 0.750000 0.500000 Nd\n0.004493 0.750000 0.500000 Nd\n0.995507 0.250000 0.500000 Nd\n0.504493 0.250000 0.500000 Nd\n0.500000 -0.000000 0.500000 Nd\n0.000000 0.500000 0.500000 Nd\n0.500000 0.500000 0.500000 Nd\n0.000000 -0.000000 0.500000 Nd\n0.536478 0.801345 0.317317 Te\n0.780839 0.515972 0.317317 Te\n0.280839 0.301345 0.317317 Te\n0.036478 0.015972 0.317317 Te\n0.515972 0.536478 0.317317 Te\n0.801345 0.780839 0.317317 Te\n0.015972 0.280839 0.317317 Te\n0.301345 0.036478 0.317317 Te\n0.463522 0.198655 0.682683 Te\n0.219161 0.484028 0.682683 Te\n0.719161 0.698655 0.682683 Te\n0.963522 0.984028 0.682683 Te\n0.484028 0.463522 0.682683 Te\n0.198655 0.219161 0.682683 Te\n0.984028 0.719161 0.682683 Te\n0.698655 0.963522 0.682683 Te\n0.711192 0.211192 0.659050 Te\n0.947858 0.447858 0.659050 Te\n0.447858 0.711192 0.659050 Te\n0.211192 0.947858 0.659050 Te\n0.288808 0.788808 0.340950 Te\n0.052142 0.552142 0.340950 Te\n0.552142 0.288808 0.340950 Te\n0.788808 0.052142 0.340950 Te\n0.581754 0.081754 0.163508 Br\n0.081754 0.581754 0.163508 Br\n0.418246 0.918246 0.836492 Br\n0.918246 0.418246 0.836492 Br\n0.572493 0.835311 0.156630 Br\n0.584137 0.321319 0.156630 Br\n0.084137 0.335311 0.156630 Br\n0.072493 0.821319 0.156630 Br\n0.321319 0.572493 0.156630 Br\n0.835311 0.584137 0.156630 Br\n0.821319 0.084137 0.156630 Br\n0.335311 0.072493 0.156630 Br\n0.427507 0.164689 0.843370 Br\n0.415863 0.678681 0.843370 Br\n0.915863 0.664689 0.843370 Br\n0.927507 0.178681 0.843370 Br\n0.678681 0.427507 0.843370 Br\n0.164689 0.415863 0.843370 Br\n0.178681 0.915863 0.843370 Br\n0.664689 0.927507 0.843370 Br\n0.579023 0.579023 0.158046 Br\n0.079023 0.079023 0.158046 Br\n0.420977 0.420977 0.841954 Br\n0.920977 0.920977 0.841954 Br\n0.334582 0.834582 0.160904 Br\n0.826321 0.326321 0.160904 Br\n0.326321 0.334582 0.160904 Br\n0.834582 0.826321 0.160904 Br\n0.665418 0.165418 0.839096 Br\n0.173679 0.673679 0.839096 Br\n0.673679 0.665418 0.839096 Br\n0.165418 0.173679 0.839096 Br\n0.559380 0.937467 0.369876 O\n0.810496 0.432409 0.369876 O\n0.310496 0.437467 0.369876 O\n0.059380 0.932409 0.369876 O\n0.432409 0.559380 0.369876 O\n0.937467 0.810496 0.369876 O\n0.932409 0.310496 0.369876 O\n0.437467 0.059380 0.369876 O\n0.440620 0.062533 0.630124 O\n0.189504 0.567591 0.630124 O\n0.689504 0.562533 0.630124 O\n0.940620 0.067591 0.630124 O\n0.567591 0.440620 0.630124 O\n0.062533 0.189504 0.630124 O\n0.067591 0.689504 0.630124 O\n0.562533 0.940620 0.630124 O\n0.669869 0.824895 0.402989 O\n0.733120 0.578094 0.402989 O\n0.233120 0.324895 0.402989 O\n0.169869 0.078094 0.402989 O\n0.578094 0.669869 0.402989 O\n0.824895 0.733120 0.402989 O\n0.078094 0.233120 0.402989 O\n0.324895 0.169869 0.402989 O\n0.330131 0.175105 0.597011 O\n0.266880 0.421906 0.597011 O\n0.766880 0.675105 0.597011 O\n0.830131 0.921906 0.597011 O\n0.421906 0.330131 0.597011 O\n0.175105 0.266880 0.597011 O\n0.921906 0.766880 0.597011 O\n0.675105 0.830131 0.597011 O\n0.812566 0.182047 0.632114 O\n0.819547 0.450066 0.632114 O\n0.319547 0.682047 0.632114 O\n0.312566 0.950066 0.632114 O\n0.450066 0.812566 0.632114 O\n0.182047 0.819547 0.632114 O\n0.950066 0.319547 0.632114 O\n0.682047 0.312566 0.632114 O\n0.187434 0.817953 0.367886 O\n0.180453 0.549934 0.367886 O\n0.680453 0.317953 0.367886 O\n0.687434 0.049934 0.367886 O\n0.549934 0.187434 0.367886 O\n0.817953 0.180453 0.367886 O\n0.049934 0.680453 0.367886 O\n0.317953 0.687434 0.367886 O\n0.486862 0.821161 0.402022 O\n0.915160 0.580862 0.402022 O\n0.415160 0.321161 0.402022 O\n0.986862 0.080862 0.402022 O\n0.580862 0.486862 0.402022 O\n0.821161 0.915160 0.402022 O\n0.080862 0.415160 0.402022 O\n0.321161 0.986862 0.402022 O\n0.513138 0.178839 0.597978 O\n0.084840 0.419138 0.597978 O\n0.584840 0.678839 0.597978 O\n0.013138 0.919138 0.597978 O\n0.419138 0.513138 0.597978 O\n0.178839 0.084840 0.597978 O\n0.919138 0.584840 0.597978 O\n0.678839 0.013138 0.597978 O\n0.621452 0.121452 0.522583 O\n0.901132 0.401132 0.522583 O\n0.401132 0.621452 0.522583 O\n0.121452 0.901132 0.522583 O\n0.378548 0.878548 0.477417 O\n0.098868 0.598868 0.477417 O\n0.598868 0.378548 0.477417 O\n0.878548 0.098868 0.477417 O\n",
"nsites": 164,
"nelements": 5,
"elements": [
"Rb",
"Nd",
"Te",
"Br",
"O"
],
"chemical_system": "Br-Nd-O-Rb-Te",
"density": 5.166410963223149,
"density_atomic": 0.04579872276353485,
"volume": 3580.8858872932924,
"volume_molar": 13.14914564559616,
"formula_full": "Rb14 Nd22 Te24 Br32 O72",
"formula_reduced": "Rb7Nd11Te12(Br4O9)4",
"formula_anonymous": "A7B11C12D16E36",
"energy": -994.5970351,
"energy_per_atom": -6.064616067682927,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -928.0450351,
"band_gap": 3.1181,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:42.715000Z",
"spacegroup": 140
},
{
"id": "mp-560060",
"created_at": "2022-09-04T14:47:28.356572Z",
"structure_string": "Nd2 Sn4 P20 Cl74 O24\n1.0\n12.574551 -0.012736 -1.320851\n-0.509118 12.696162 -0.288149\n0.125979 -0.016397 22.419203\nNd Sn P Cl O\n2 4 20 74 24\ndirect\n0.116151 0.779635 0.725192 Nd\n0.883849 0.220365 0.274808 Nd\n0.635845 0.728079 0.002972 Sn\n0.229905 0.267400 0.418213 Sn\n0.364155 0.271921 0.997028 Sn\n0.770095 0.732600 0.581787 Sn\n0.908701 0.072822 0.113450 P\n0.181621 0.237225 0.262122 P\n0.231505 0.715402 0.147651 P\n0.036412 0.444183 0.364851 P\n0.871231 0.420564 0.142212 P\n0.456938 0.781744 0.353949 P\n0.083732 0.085118 0.692408 P\n0.768495 0.284598 0.852349 P\n0.091299 0.927178 0.886550 P\n0.963588 0.555817 0.635149 P\n0.543062 0.218256 0.646051 P\n0.128769 0.579436 0.857788 P\n0.648841 0.426495 0.297151 P\n0.223724 0.818821 0.567174 P\n0.818379 0.762775 0.737878 P\n0.916269 0.914882 0.307592 P\n0.776276 0.181179 0.432826 P\n0.600832 0.100110 0.214472 P\n0.351159 0.573505 0.702849 P\n0.399168 0.899890 0.785528 P\n0.622706 0.206384 0.437177 Cl\n0.179615 0.326590 0.995504 Cl\n0.794139 0.127329 0.055963 Cl\n0.757520 0.682388 0.804079 Cl\n0.032713 0.449521 0.584507 Cl\n0.820436 0.363727 0.928871 Cl\n0.467835 0.791207 0.836669 Cl\n0.653537 0.879568 0.581900 Cl\n0.773537 0.840546 0.298727 Cl\n0.376878 0.663389 0.169495 Cl\n0.098353 0.431403 0.829040 Cl\n0.317373 0.109697 0.041041 Cl\n0.798007 0.733198 0.476710 Cl\n0.546481 0.219524 0.992884 Cl\n0.682627 0.890303 0.958959 Cl\n0.372790 0.397479 0.432928 Cl\n0.978404 0.884067 0.390028 Cl\n0.498234 0.377015 0.299628 Cl\n0.015761 0.608720 0.911248 Cl\n0.681405 0.148769 0.668345 Cl\n0.579916 0.966131 0.166503 Cl\n0.312813 0.495010 0.625344 Cl\n0.967287 0.550479 0.415493 Cl\n0.742358 0.135903 0.877852 Cl\n0.070921 0.153597 0.392407 Cl\n0.346463 0.120432 0.418100 Cl\n0.226463 0.159454 0.701273 Cl\n0.222689 0.087523 0.245706 Cl\n0.994757 0.163253 0.745575 Cl\n0.532165 0.208793 0.163331 Cl\n0.501766 0.622985 0.700372 Cl\n0.453519 0.780476 0.007116 Cl\n0.111754 0.083536 0.894587 Cl\n0.888246 0.916464 0.105413 Cl\n0.777311 0.912477 0.754294 Cl\n0.523773 0.866054 0.425671 Cl\n0.652562 0.715731 0.110357 Cl\n0.512959 0.082341 0.282875 Cl\n0.800187 0.044738 0.472797 Cl\n0.044992 0.105590 0.078606 Cl\n0.820385 0.673410 0.004496 Cl\n0.145021 0.709823 0.512924 Cl\n0.422633 0.413194 0.065818 Cl\n0.205861 0.872671 0.944037 Cl\n0.005242 0.836747 0.254425 Cl\n0.623122 0.336611 0.830505 Cl\n0.955008 0.894410 0.921394 Cl\n0.627210 0.602521 0.567072 Cl\n0.242480 0.317612 0.195921 Cl\n0.377294 0.793616 0.562823 Cl\n0.201993 0.266802 0.523290 Cl\n0.357328 0.463193 0.765136 Cl\n0.347438 0.284269 0.889643 Cl\n0.264416 0.581185 0.910653 Cl\n0.199813 0.955262 0.527203 Cl\n0.901647 0.568597 0.170960 Cl\n0.577367 0.586806 0.934182 Cl\n0.687187 0.504990 0.374656 Cl\n0.411662 0.644099 0.387371 Cl\n0.257642 0.864097 0.122148 Cl\n0.898080 0.464801 0.695744 Cl\n0.487041 0.917659 0.717125 Cl\n0.420084 0.033869 0.833497 Cl\n0.021596 0.115933 0.609972 Cl\n0.642672 0.536807 0.234864 Cl\n0.735584 0.418815 0.089347 Cl\n0.588338 0.355901 0.612629 Cl\n0.984239 0.391280 0.088752 Cl\n0.854979 0.290177 0.487076 Cl\n0.476227 0.133946 0.574329 Cl\n0.929079 0.846403 0.607593 Cl\n0.179564 0.636273 0.071129 Cl\n0.101920 0.535199 0.304256 Cl\n0.318595 0.851231 0.331655 Cl\n0.278966 0.658913 0.714613 O\n0.088903 0.971347 0.704716 O\n0.285771 0.873069 0.765617 O\n0.721034 0.341087 0.285387 O\n0.937308 0.759968 0.746630 O\n0.474835 0.226861 0.695339 O\n0.841117 0.293811 0.805113 O\n0.806557 0.181854 0.370596 O\n0.758756 0.720758 0.679790 O\n0.714229 0.126931 0.234383 O\n0.062692 0.240032 0.253370 O\n0.906310 0.115048 0.175267 O\n0.124464 0.399087 0.405635 O\n0.525165 0.773139 0.304661 O\n0.093690 0.884952 0.824733 O\n0.241244 0.279242 0.320210 O\n0.867681 0.345184 0.191612 O\n0.950474 0.372549 0.333016 O\n0.158883 0.706189 0.194887 O\n0.193443 0.818146 0.629404 O\n0.911097 0.028653 0.295284 O\n0.875536 0.600913 0.594365 O\n0.132319 0.654816 0.808388 O\n0.049526 0.627451 0.666984 O\n",
"nsites": 124,
"nelements": 5,
"elements": [
"Nd",
"Sn",
"P",
"Cl",
"O"
],
"chemical_system": "Cl-Nd-O-P-Sn",
"density": 2.0357699845213166,
"density_atomic": 0.034626326535866406,
"volume": 3581.090239865877,
"volume_molar": 17.39179798285038,
"formula_full": "Nd2 Sn4 P20 Cl74 O24",
"formula_reduced": "NdSn2P10Cl37O12",
"formula_anonymous": "AB2C10D12E37",
"energy": -602.55089758,
"energy_per_atom": -4.859281432096774,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -540.62689758,
"band_gap": 2.9565,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:10.467000Z",
"spacegroup": 2
}
]
}