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{
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{
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{
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{
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Pr\n0.755005 0.497512 0.500000 Pr\n0.750000 0.006944 0.256944 Pr\n0.750000 0.750000 0.000000 Pr\n0.002488 0.744995 0.500000 Pr\n0.493056 0.750000 0.743056 Pr\n0.255005 0.755005 0.257492 Pr\n0.502488 0.002488 0.257492 Pr\n0.500000 0.000000 0.000000 Pr\n0.000000 0.000000 0.500000 Pr\n0.250000 0.250000 0.000000 Pr\n0.436130 0.720940 0.500000 Se\n0.038486 0.010328 0.728838 Se\n0.220940 0.936130 0.500000 Se\n0.538486 0.809648 0.028158 Se\n0.309648 0.038486 0.028158 Se\n0.779060 0.063870 0.500000 Se\n0.218510 0.489672 0.028158 Se\n0.989672 0.718510 0.028158 Se\n0.010328 0.281490 0.971842 Se\n0.063870 0.563870 0.284810 Se\n0.718510 0.690352 0.728838 Se\n0.809648 0.781490 0.271162 Se\n0.720940 0.220940 0.284810 Se\n0.936130 0.436130 0.715190 Se\n0.461514 0.190352 0.971842 Se\n0.690352 0.961514 0.971842 Se\n0.563870 0.279060 0.500000 Se\n0.279060 0.779060 0.715190 Se\n0.510328 0.538486 0.728838 Se\n0.190352 0.218510 0.728838 Se\n0.489672 0.461514 0.271162 Se\n0.961514 0.989672 0.271162 Se\n0.281490 0.309648 0.271162 Se\n0.781490 0.510328 0.971842 Se\n0.582105 0.310085 0.741942 Cl\n0.184501 0.684501 0.021781 Cl\n0.077160 0.077160 0.000000 Cl\n0.159837 0.417895 0.727979 Cl\n0.577160 0.577160 0.000000 Cl\n0.931858 0.189915 0.272021 Cl\n0.075843 0.575843 0.500000 Cl\n0.422840 0.422840 0.000000 Cl\n0.684501 0.662720 0.500000 Cl\n0.924157 0.424157 0.500000 Cl\n0.575843 0.075843 0.500000 Cl\n0.068142 0.810085 0.727979 Cl\n0.922840 0.922840 0.000000 Cl\n0.662720 0.162720 0.978219 Cl\n0.917895 0.659837 0.727979 Cl\n0.082105 0.340163 0.272021 Cl\n0.424157 0.924157 0.500000 Cl\n0.810085 0.082105 0.741942 Cl\n0.162720 0.184501 0.500000 Cl\n0.189915 0.917895 0.258058 Cl\n0.659837 0.931858 0.741942 Cl\n0.815499 0.315499 0.978219 Cl\n0.837280 0.815499 0.500000 Cl\n0.337280 0.837280 0.021781 Cl\n0.417895 0.689915 0.258058 Cl\n0.840163 0.582105 0.272021 Cl\n0.689915 0.431858 0.272021 Cl\n0.340163 0.068142 0.258058 Cl\n0.315499 0.337280 0.500000 Cl\n0.431858 0.159837 0.741942 Cl\n0.310085 0.568142 0.727979 Cl\n0.568142 0.840163 0.258058 Cl\n0.405061 0.318510 0.328395 O\n0.182601 0.564053 0.376272 O\n0.576666 0.490116 0.671605 O\n0.923334 0.594939 0.913449 O\n0.806066 0.428507 0.869828 O\n0.817399 0.435947 0.623728 O\n0.193671 0.817399 0.381453 O\n0.737221 0.574633 0.913522 O\n0.594393 0.374051 0.500000 O\n0.806329 0.182601 0.618547 O\n0.762779 0.676301 0.837412 O\n0.558679 0.936238 0.130172 O\n0.161111 0.074633 0.837412 O\n0.693671 0.312218 0.376272 O\n0.306066 0.436238 0.377559 O\n0.925367 0.762779 0.086478 O\n0.076666 0.405061 0.086551 O\n0.509884 0.181490 0.086551 O\n0.823699 0.737221 0.162588 O\n0.681490 0.009884 0.086551 O\n0.009884 0.923334 0.328395 O\n0.374051 0.874051 0.779658 O\n0.490116 0.818510 0.913449 O\n0.423334 0.509884 0.328395 O\n0.661112 0.823699 0.086478 O\n0.941321 0.071493 0.377559 O\n0.564053 0.187782 0.381453 O\n0.094393 0.594393 0.220342 O\n0.318510 0.990116 0.913449 O\n0.436238 0.058679 0.130172 O\n0.094939 0.423334 0.913449 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O\n0.936238 0.806066 0.377559 O\n0.058679 0.928507 0.622441 O\n0.176301 0.262779 0.837412 O\n0.905061 0.576666 0.086551 O\n0.435947 0.812218 0.618547 O\n0.071493 0.693934 0.130172 O\n0.425367 0.338888 0.162588 O\n0.594939 0.681490 0.671605 O\n",
"nsites": 164,
"nelements": 6,
"elements": [
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],
"chemical_system": "Cl-Li-O-Pr-Rb-Se",
"density": 4.221793368630846,
"density_atomic": 0.050109314536245064,
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"volume_molar": 12.018006663499788,
"formula_full": "Rb12 Li2 Pr22 Se24 Cl32 O72",
"formula_reduced": "Rb6LiPr11Se12(Cl4O9)4",
"formula_anonymous": "AB6C11D12E16F36",
"energy": -1009.96789267,
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"energy_uncorrected": -940.85589267,
"band_gap": 3.2871,
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"total_magnetization": 0.0094786,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:25.463000Z",
"spacegroup": 140
},
{
"id": "mp-730446",
"created_at": "2022-09-04T14:46:00.285559Z",
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"elements": [
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],
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"energy": -1010.1619371299998,
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"updated_at": "2021-11-28T01:37:20.597000Z",
"spacegroup": 61
},
{
"id": "mp-709886",
"created_at": "2022-09-04T14:42:18.098079Z",
"structure_string": "Cu8 H40 Pb32 S8 O88\n1.0\n11.735245 0.000000 0.000000\n0.000000 14.218649 0.000000\n0.000000 2.583892 14.526724\nCu H Pb S O\n8 40 32 8 88\ndirect\n0.506425 0.761871 0.207742 Cu\n0.006425 0.238129 0.292258 Cu\n0.493575 0.238129 0.792258 Cu\n0.993575 0.761871 0.707742 Cu\n0.253283 0.494585 0.020666 Cu\n0.753283 0.505415 0.479334 Cu\n0.746717 0.505415 0.979334 Cu\n0.246717 0.494585 0.520666 Cu\n0.430006 0.606602 0.277872 H\n0.930006 0.393398 0.222128 H\n0.569994 0.393398 0.722128 H\n0.069994 0.606602 0.777872 H\n0.577751 0.605610 0.188946 H\n0.077751 0.394390 0.311054 H\n0.422249 0.394390 0.811054 H\n0.922249 0.605610 0.688946 H\n0.591290 0.911345 0.145439 H\n0.091290 0.088655 0.354561 H\n0.408710 0.088655 0.854561 H\n0.908710 0.911345 0.645439 H\n0.409558 0.907449 0.215932 H\n0.909558 0.092551 0.284068 H\n0.590442 0.092551 0.784068 H\n0.090442 0.907449 0.715932 H\n0.328450 0.537472 0.158687 H\n0.828450 0.462528 0.341313 H\n0.671550 0.462528 0.841313 H\n0.171550 0.537472 0.658687 H\n0.175425 0.446020 0.884008 H\n0.675425 0.553980 0.615992 H\n0.824575 0.553980 0.115992 H\n0.324575 0.446020 0.384008 H\n0.322575 0.551376 0.866683 H\n0.822575 0.448624 0.633317 H\n0.677425 0.448624 0.133317 H\n0.177425 0.551376 0.366683 H\n0.181266 0.448265 0.171590 H\n0.681266 0.551735 0.328410 H\n0.818734 0.551735 0.828410 H\n0.318734 0.448265 0.671590 H\n0.735692 0.032190 0.104605 H\n0.235692 0.967810 0.395395 H\n0.264308 0.967810 0.895395 H\n0.764308 0.032190 0.604605 H\n0.008912 0.883897 0.240270 H\n0.508912 0.116103 0.259730 H\n0.991088 0.116103 0.759730 H\n0.491088 0.883897 0.740270 H\n0.776880 0.780293 0.319900 Pb\n0.276880 0.219707 0.180100 Pb\n0.223120 0.219707 0.680100 Pb\n0.723120 0.780293 0.819900 Pb\n0.477641 0.891571 0.418039 Pb\n0.977641 0.108429 0.081961 Pb\n0.522359 0.108429 0.581961 Pb\n0.022359 0.891571 0.918039 Pb\n0.494489 0.900046 0.934927 Pb\n0.994489 0.099954 0.565073 Pb\n0.505511 0.099954 0.065073 Pb\n0.005511 0.900046 0.434927 Pb\n0.247491 0.745829 0.092861 Pb\n0.747491 0.254171 0.407139 Pb\n0.752509 0.254171 0.907139 Pb\n0.252509 0.745829 0.592861 Pb\n0.732406 0.765097 0.566303 Pb\n0.232406 0.234903 0.933697 Pb\n0.267594 0.234903 0.433697 Pb\n0.767594 0.765097 0.066303 Pb\n0.278332 0.770824 0.845521 Pb\n0.778332 0.229176 0.654479 Pb\n0.721668 0.229176 0.154479 Pb\n0.221668 0.770824 0.345521 Pb\n0.509107 0.634385 0.993934 Pb\n0.009107 0.365615 0.506066 Pb\n0.490893 0.365615 0.006066 Pb\n0.990893 0.634385 0.493934 Pb\n0.500892 0.637146 0.457685 Pb\n0.000892 0.362854 0.042315 Pb\n0.499108 0.362854 0.542315 Pb\n0.999108 0.637146 0.957685 Pb\n0.496798 0.581154 0.735251 S\n0.996798 0.418846 0.764749 S\n0.503202 0.418846 0.264749 S\n0.003202 0.581154 0.235251 S\n0.717893 0.011903 0.414914 S\n0.217893 0.988097 0.085086 S\n0.282107 0.988097 0.585086 S\n0.782107 0.011903 0.914914 S\n0.597356 0.517420 0.722848 O\n0.097356 0.482580 0.777152 O\n0.402644 0.482580 0.277152 O\n0.902644 0.517420 0.222848 O\n0.524623 0.637912 0.807696 O\n0.024623 0.362088 0.692304 O\n0.475377 0.362088 0.192304 O\n0.975377 0.637912 0.307696 O\n0.394902 0.517713 0.764659 O\n0.894902 0.482287 0.735341 O\n0.605098 0.482287 0.235341 O\n0.105098 0.517713 0.264659 O\n0.471325 0.644935 0.646175 O\n0.971325 0.355065 0.853825 O\n0.528675 0.355065 0.353825 O\n0.028675 0.644935 0.146175 O\n0.827434 0.066593 0.411723 O\n0.327434 0.933407 0.088277 O\n0.172566 0.933407 0.588277 O\n0.672566 0.066593 0.911723 O\n0.621576 0.082360 0.397100 O\n0.121576 0.917640 0.102900 O\n0.378424 0.917640 0.602900 O\n0.878424 0.082360 0.897100 O\n0.718404 0.948815 0.344434 O\n0.218404 0.051185 0.155566 O\n0.281596 0.051185 0.655566 O\n0.781596 0.948815 0.844434 O\n0.701206 0.952394 0.509403 O\n0.201206 0.047606 0.990597 O\n0.298794 0.047606 0.490597 O\n0.798794 0.952394 0.009403 O\n0.860755 0.762358 0.454728 O\n0.360755 0.237642 0.045272 O\n0.139245 0.237642 0.545272 O\n0.639245 0.762358 0.954728 O\n0.604758 0.770950 0.436503 O\n0.104758 0.229050 0.063497 O\n0.395242 0.229050 0.563497 O\n0.895242 0.770950 0.936503 O\n0.356408 0.761545 0.462471 O\n0.856408 0.238455 0.037529 O\n0.643592 0.238455 0.537529 O\n0.143592 0.761545 0.962471 O\n0.391354 0.758785 0.981022 O\n0.891354 0.241215 0.518978 O\n0.608646 0.241215 0.018978 O\n0.108646 0.758785 0.481022 O\n0.435224 0.671221 0.294965 O\n0.935224 0.328779 0.205035 O\n0.564776 0.328779 0.705035 O\n0.064776 0.671221 0.794965 O\n0.570757 0.669384 0.148753 O\n0.070757 0.330616 0.351247 O\n0.429243 0.330616 0.851247 O\n0.929243 0.669384 0.648753 O\n0.577150 0.852715 0.120566 O\n0.077150 0.147285 0.379434 O\n0.422850 0.147285 0.879434 O\n0.922850 0.852715 0.620566 O\n0.441041 0.857403 0.264077 O\n0.941041 0.142597 0.235923 O\n0.558959 0.142597 0.735923 O\n0.058959 0.857403 0.764077 O\n0.312789 0.574285 0.096516 O\n0.812789 0.425715 0.403484 O\n0.687211 0.425715 0.903484 O\n0.187211 0.574285 0.596516 O\n0.199590 0.411773 0.945694 O\n0.699590 0.588227 0.554306 O\n0.800410 0.588227 0.054306 O\n0.300410 0.411773 0.445694 O\n0.302138 0.582515 0.919782 O\n0.802138 0.417485 0.580218 O\n0.697862 0.417485 0.080218 O\n0.197862 0.582515 0.419782 O\n0.196292 0.410832 0.122337 O\n0.696292 0.589168 0.377663 O\n0.803708 0.589168 0.877663 O\n0.303708 0.410832 0.622337 O\n0.685862 0.066286 0.142064 O\n0.185862 0.933714 0.357936 O\n0.314138 0.933714 0.857936 O\n0.814138 0.066286 0.642064 O\n0.969335 0.851561 0.295600 O\n0.469335 0.148439 0.204400 O\n0.030665 0.148439 0.704400 O\n0.530665 0.851561 0.795600 O\n",
"nsites": 176,
"nelements": 5,
"elements": [
"Cu",
"H",
"Pb",
"S",
"O"
],
"chemical_system": "Cu-H-O-Pb-S",
"density": 6.058396473154781,
"density_atomic": 0.07260967422815377,
"volume": 2423.919427691875,
"volume_molar": 8.293854536624496,
"formula_full": "Cu8 H40 Pb32 S8 O88",
"formula_reduced": "CuH5Pb4SO11",
"formula_anonymous": "ABC4D5E11",
"energy": -1010.2328695,
"energy_per_atom": -5.739959485795454,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -949.7768695,
"band_gap": 0.3153000000000001,
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"is_magnetic": false,
"total_magnetization": 0.0228001,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:45.084000Z",
"spacegroup": 14
},
{
"id": "mp-607785",
"created_at": "2022-09-04T14:46:24.275987Z",
"structure_string": "Rb12 Li2 Nd22 Se24 Cl32 O72\n1.0\n-8.009616 8.009616 12.578987\n8.009616 -8.009616 12.578987\n8.009616 8.009616 -12.578987\nRb Li Nd Se Cl O\n12 2 22 24 32 72\ndirect\n0.629666 0.620258 0.249924 Rb\n0.379742 0.629666 0.009407 Rb\n0.876655 0.376655 0.253309 Rb\n0.123345 0.623345 0.746691 Rb\n0.623345 0.876655 0.500000 Rb\n0.870334 0.120258 0.990593 Rb\n0.620258 0.370334 0.990593 Rb\n0.129666 0.879742 0.009407 Rb\n0.120258 0.129666 0.249924 Rb\n0.370334 0.379742 0.750076 Rb\n0.879742 0.870334 0.750076 Rb\n0.376655 0.123345 0.500000 Rb\n0.750000 0.250000 0.500000 Li\n0.250000 0.750000 0.500000 Li\n0.996679 0.254160 0.500000 Nd\n0.254160 0.754160 0.257480 Nd\n0.250000 0.507048 0.257048 Nd\n0.250000 0.250000 0.000000 Nd\n0.007048 0.750000 0.257048 Nd\n0.500000 0.000000 0.000000 Nd\n0.503321 0.003321 0.257480 Nd\n0.000000 0.000000 0.500000 Nd\n0.245840 0.503321 0.500000 Nd\n0.750000 0.492952 0.742952 Nd\n0.992952 0.250000 0.742952 Nd\n0.250000 0.992952 0.742952 Nd\n0.745840 0.245840 0.742520 Nd\n0.750000 0.750000 0.000000 Nd\n0.500000 0.500000 0.500000 Nd\n0.754160 0.496679 0.500000 Nd\n0.750000 0.007048 0.257048 Nd\n0.003321 0.745840 0.500000 Nd\n0.000000 0.500000 0.000000 Nd\n0.496679 0.996679 0.742520 Nd\n0.492952 0.750000 0.742952 Nd\n0.507048 0.250000 0.257048 Nd\n0.779406 0.063769 0.500000 Se\n0.010741 0.281683 0.972030 Se\n0.279406 0.779406 0.715637 Se\n0.936231 0.436231 0.715637 Se\n0.961289 0.989259 0.270943 Se\n0.809653 0.781683 0.270943 Se\n0.218317 0.489259 0.027970 Se\n0.461289 0.190347 0.972030 Se\n0.720594 0.220594 0.284363 Se\n0.038711 0.010741 0.729057 Se\n0.190347 0.218317 0.729057 Se\n0.989259 0.718317 0.027970 Se\n0.436231 0.720594 0.500000 Se\n0.510741 0.538711 0.729057 Se\n0.489259 0.461289 0.270943 Se\n0.220594 0.936231 0.500000 Se\n0.309653 0.038711 0.027970 Se\n0.690347 0.961289 0.972030 Se\n0.538711 0.809653 0.027970 Se\n0.281683 0.309653 0.270943 Se\n0.718317 0.690347 0.729057 Se\n0.781683 0.510741 0.972030 Se\n0.563769 0.279406 0.500000 Se\n0.063769 0.563769 0.284363 Se\n0.815624 0.315624 0.977786 Cl\n0.423422 0.923422 0.500000 Cl\n0.422761 0.422761 0.000000 Cl\n0.837838 0.815624 0.500000 Cl\n0.576578 0.076578 0.500000 Cl\n0.690585 0.432579 0.273489 Cl\n0.432579 0.159090 0.741993 Cl\n0.162162 0.184376 0.500000 Cl\n0.577239 0.577239 0.000000 Cl\n0.922761 0.922761 0.000000 Cl\n0.662162 0.162162 0.977786 Cl\n0.076578 0.576578 0.500000 Cl\n0.184376 0.684376 0.022214 Cl\n0.417097 0.690585 0.258007 Cl\n0.917097 0.659090 0.726511 Cl\n0.077239 0.077239 0.000000 Cl\n0.567421 0.840910 0.258007 Cl\n0.840910 0.582903 0.273489 Cl\n0.582903 0.309415 0.741993 Cl\n0.340910 0.067421 0.258007 Cl\n0.190585 0.917097 0.258007 Cl\n0.659090 0.932579 0.741993 Cl\n0.315624 0.337838 0.500000 Cl\n0.932579 0.190585 0.273489 Cl\n0.082903 0.340910 0.273489 Cl\n0.923422 0.423422 0.500000 Cl\n0.337838 0.837838 0.022214 Cl\n0.809415 0.082903 0.741993 Cl\n0.309415 0.567421 0.726511 Cl\n0.067421 0.809415 0.726511 Cl\n0.159090 0.417097 0.726511 Cl\n0.684376 0.662162 0.500000 Cl\n0.923084 0.594005 0.912765 O\n0.440992 0.063143 0.869586 O\n0.063857 0.683209 0.376229 O\n0.071405 0.693557 0.130414 O\n0.489682 0.818760 0.912765 O\n0.683209 0.306980 0.619352 O\n0.337982 0.175925 0.913055 O\n0.405995 0.318760 0.329079 O\n0.575074 0.662018 0.837943 O\n0.175925 0.262869 0.837943 O\n0.312372 0.936143 0.619352 O\n0.405292 0.625582 0.500000 O\n0.806443 0.428595 0.869586 O\n0.063143 0.193557 0.622152 O\n0.559008 0.936857 0.130414 O\n0.905995 0.576916 0.087235 O\n0.262869 0.424926 0.086945 O\n0.187628 0.806980 0.623771 O\n0.237131 0.324075 0.162057 O\n0.625582 0.125582 0.220290 O\n0.662018 0.824075 0.086945 O\n0.594005 0.681240 0.670921 O\n0.075074 0.237131 0.913055 O\n0.436143 0.812372 0.619352 O\n0.737131 0.575074 0.913055 O\n0.510318 0.181240 0.087235 O\n0.316791 0.693020 0.380648 O\n0.874418 0.094708 0.500000 O\n0.837982 0.924926 0.162057 O\n0.076916 0.405995 0.087235 O\n0.576916 0.489682 0.670921 O\n0.693557 0.563143 0.622152 O\n0.594708 0.374418 0.500000 O\n0.928595 0.306443 0.869586 O\n0.094005 0.423084 0.912765 O\n0.306443 0.436857 0.377848 O\n0.693020 0.312372 0.376229 O\n0.424926 0.337982 0.162057 O\n0.936143 0.316791 0.623771 O\n0.675925 0.837982 0.913055 O\n0.094708 0.594708 0.220290 O\n0.436857 0.059008 0.130414 O\n0.193557 0.571405 0.130414 O\n0.905292 0.405292 0.779710 O\n0.318760 0.989682 0.912765 O\n0.681240 0.010318 0.087235 O\n0.818760 0.905995 0.329079 O\n0.936857 0.806443 0.377848 O\n0.762869 0.675925 0.837943 O\n0.687628 0.063857 0.380648 O\n0.816791 0.436143 0.623771 O\n0.324075 0.162018 0.086945 O\n0.563857 0.187628 0.380648 O\n0.306980 0.687628 0.623771 O\n0.183209 0.563857 0.376229 O\n0.940992 0.071405 0.377848 O\n0.563143 0.940992 0.869586 O\n0.571405 0.440992 0.377848 O\n0.824075 0.737131 0.162057 O\n0.125582 0.905292 0.500000 O\n0.812372 0.193020 0.376229 O\n0.193020 0.816791 0.380648 O\n0.806980 0.183209 0.619352 O\n0.374418 0.874418 0.779710 O\n0.010318 0.923084 0.329079 O\n0.428595 0.559008 0.622152 O\n0.181240 0.094005 0.670921 O\n0.059008 0.928595 0.622152 O\n0.989682 0.076916 0.670921 O\n0.924926 0.762869 0.086945 O\n0.162018 0.075074 0.837943 O\n0.423084 0.510318 0.329079 O\n",
"nsites": 164,
"nelements": 6,
"elements": [
"Rb",
"Li",
"Nd",
"Se",
"Cl",
"O"
],
"chemical_system": "Cl-Li-Nd-O-Rb-Se",
"density": 4.318224077698107,
"density_atomic": 0.0508059758539529,
"volume": 3227.9667350831955,
"volume_molar": 11.853213443456484,
"formula_full": "Rb12 Li2 Nd22 Se24 Cl32 O72",
"formula_reduced": "Rb6LiNd11Se12(Cl4O9)4",
"formula_anonymous": "AB6C11D12E16F36",
"energy": -1010.28203955,
"energy_per_atom": -6.160256338719512,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -941.17003955,
"band_gap": 3.2922,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0072751,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:31.731000Z",
"spacegroup": 140
},
{
"id": "mp-765354",
"created_at": "2022-09-04T14:40:53.324420Z",
"structure_string": "Li16 Co16 S24 O96\n1.0\n8.651264 0.000000 0.000000\n0.000000 8.760949 0.000000\n0.000000 0.000000 24.047981\nLi Co S O\n16 16 24 96\ndirect\n0.037284 0.622081 0.290456 Li\n0.037284 0.877919 0.790456 Li\n0.145412 0.568893 0.509184 Li\n0.145412 0.931107 0.009184 Li\n0.354588 0.068893 0.509184 Li\n0.354588 0.431107 0.009184 Li\n0.462716 0.122081 0.290456 Li\n0.462716 0.377919 0.790456 Li\n0.537284 0.622081 0.209544 Li\n0.537284 0.877919 0.709544 Li\n0.645412 0.568893 0.990816 Li\n0.645412 0.931107 0.490816 Li\n0.854588 0.431107 0.490816 Li\n0.854588 0.068893 0.990816 Li\n0.962716 0.122081 0.209544 Li\n0.962716 0.377919 0.709544 Li\n0.003936 0.399622 0.063622 Co\n0.003936 0.100378 0.563622 Co\n0.999680 0.795847 0.179024 Co\n0.999680 0.704153 0.679024 Co\n0.500320 0.295847 0.179024 Co\n0.500320 0.204153 0.679024 Co\n0.496064 0.600378 0.563622 Co\n0.496064 0.899622 0.063622 Co\n0.503936 0.399622 0.436378 Co\n0.503936 0.100378 0.936378 Co\n0.499680 0.704153 0.820976 Co\n0.499680 0.795847 0.320976 Co\n0.000320 0.295847 0.320976 Co\n0.000320 0.204153 0.820976 Co\n0.996064 0.899622 0.436378 Co\n0.996064 0.600378 0.936378 Co\n0.143811 0.947108 0.299708 S\n0.143811 0.552892 0.799708 S\n0.148604 0.253737 0.446771 S\n0.148604 0.246263 0.946771 S\n0.196855 0.094254 0.116511 S\n0.196855 0.405746 0.616511 S\n0.303145 0.594254 0.116511 S\n0.303145 0.905746 0.616511 S\n0.351396 0.753737 0.446771 S\n0.351396 0.746263 0.946771 S\n0.356189 0.447108 0.299708 S\n0.356189 0.052892 0.799708 S\n0.643811 0.552892 0.700292 S\n0.643811 0.947108 0.200292 S\n0.648604 0.246263 0.553229 S\n0.648604 0.253737 0.053229 S\n0.696855 0.094254 0.383489 S\n0.696855 0.405746 0.883489 S\n0.803145 0.594254 0.383489 S\n0.803145 0.905746 0.883489 S\n0.851396 0.753737 0.053229 S\n0.851396 0.746263 0.553229 S\n0.856189 0.447108 0.200292 S\n0.856189 0.052892 0.700292 S\n0.063845 0.390501 0.465198 O\n0.063845 0.109499 0.965198 O\n0.082020 0.096127 0.279132 O\n0.082020 0.403873 0.779132 O\n0.083627 0.110683 0.474883 O\n0.083627 0.389317 0.974883 O\n0.086908 0.912461 0.355654 O\n0.086908 0.587539 0.855654 O\n0.094693 0.191160 0.082397 O\n0.094693 0.308840 0.582397 O\n0.091881 0.822957 0.261047 O\n0.091881 0.677043 0.761047 O\n0.098643 0.009548 0.157212 O\n0.098643 0.490452 0.657212 O\n0.139547 0.232427 0.386546 O\n0.139547 0.267573 0.886546 O\n0.183494 0.453896 0.298173 O\n0.183494 0.046104 0.798173 O\n0.187124 0.682945 0.146906 O\n0.187124 0.817055 0.646906 O\n0.187163 0.764480 0.465747 O\n0.187163 0.735520 0.965747 O\n0.227301 0.483320 0.077247 O\n0.227301 0.016680 0.577247 O\n0.272699 0.983320 0.077247 O\n0.272699 0.516680 0.577247 O\n0.312837 0.235520 0.965747 O\n0.312837 0.264480 0.465747 O\n0.312876 0.182945 0.146906 O\n0.312876 0.317055 0.646906 O\n0.316506 0.953896 0.298173 O\n0.316506 0.546104 0.798173 O\n0.360453 0.732427 0.386546 O\n0.360453 0.767573 0.886546 O\n0.401357 0.509548 0.157212 O\n0.401357 0.990452 0.657212 O\n0.408119 0.322957 0.261047 O\n0.408119 0.177043 0.761047 O\n0.405307 0.691160 0.082397 O\n0.405307 0.808840 0.582397 O\n0.413092 0.087539 0.855654 O\n0.413092 0.412461 0.355654 O\n0.416373 0.610683 0.474883 O\n0.416373 0.889317 0.974883 O\n0.417980 0.596127 0.279132 O\n0.417980 0.903873 0.779132 O\n0.436155 0.609499 0.965198 O\n0.436155 0.890501 0.465198 O\n0.563845 0.390501 0.034802 O\n0.563845 0.109499 0.534802 O\n0.582020 0.096127 0.220868 O\n0.582020 0.403873 0.720868 O\n0.583627 0.110683 0.025117 O\n0.583627 0.389317 0.525117 O\n0.586908 0.587539 0.644346 O\n0.586908 0.912461 0.144346 O\n0.594693 0.191160 0.417603 O\n0.594693 0.308840 0.917603 O\n0.591881 0.677043 0.738953 O\n0.591881 0.822957 0.238953 O\n0.598643 0.009548 0.342788 O\n0.598643 0.490452 0.842788 O\n0.639547 0.232427 0.113454 O\n0.639547 0.267573 0.613454 O\n0.683494 0.453896 0.201827 O\n0.683494 0.046104 0.701827 O\n0.687124 0.682945 0.353094 O\n0.687124 0.817055 0.853094 O\n0.687163 0.764480 0.034253 O\n0.687163 0.735520 0.534253 O\n0.727301 0.483320 0.422753 O\n0.727301 0.016680 0.922753 O\n0.772699 0.983320 0.422753 O\n0.772699 0.516680 0.922753 O\n0.812837 0.264480 0.034253 O\n0.812837 0.235520 0.534253 O\n0.812876 0.182945 0.353094 O\n0.812876 0.317055 0.853094 O\n0.816506 0.546104 0.701827 O\n0.816506 0.953896 0.201827 O\n0.860453 0.732427 0.113454 O\n0.860453 0.767573 0.613454 O\n0.901357 0.509548 0.342788 O\n0.901357 0.990452 0.842788 O\n0.908119 0.322957 0.238953 O\n0.908119 0.177043 0.738953 O\n0.905307 0.691160 0.417603 O\n0.905307 0.808840 0.917603 O\n0.913092 0.412461 0.144346 O\n0.913092 0.087539 0.644346 O\n0.916373 0.610683 0.025117 O\n0.916373 0.889317 0.525117 O\n0.917980 0.596127 0.220868 O\n0.917980 0.903873 0.720868 O\n0.936155 0.609499 0.534802 O\n0.936155 0.890501 0.034802 O\n",
"nsites": 152,
"nelements": 4,
"elements": [
"Li",
"Co",
"S",
"O"
],
"chemical_system": "Co-Li-O-S",
"density": 3.0606456444847723,
"density_atomic": 0.08339389348291658,
"volume": 1822.6754220455907,
"volume_molar": 7.221321020625628,
"formula_full": "Li16 Co16 S24 O96",
"formula_reduced": "Li2Co2(SO4)3",
"formula_anonymous": "A2B2C3D12",
"energy": -1010.36877411,
"energy_per_atom": -6.64716298756579,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -918.20877411,
"band_gap": 2.7744,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 48.0016327,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:58.602000Z",
"spacegroup": 61
}
]
}