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"nsites": 180,
"nelements": 6,
"elements": [
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],
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"density_atomic": 0.08866619611568377,
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"volume_molar": 6.7919241196981615,
"formula_full": "Si4 P12 H116 C40 Br4 N4",
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"updated_at": "2021-11-28T01:36:40.434000Z",
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},
{
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"structure_string": "Fe4 Te12 S12 Cl12 O36 F72\n1.0\n16.058292 0.000000 0.000000\n0.000000 9.790239 0.000000\n0.000000 7.107342 17.349139\nFe Te S Cl O F\n4 12 12 12 36 72\ndirect\n0.848644 0.244473 0.258196 Fe\n0.651356 0.244473 0.758196 Fe\n0.151356 0.755527 0.741804 Fe\n0.348644 0.755527 0.241804 Fe\n0.978686 0.296897 0.396021 Te\n0.521314 0.296897 0.896021 Te\n0.021314 0.703103 0.603979 Te\n0.478686 0.703103 0.103979 Te\n0.015374 0.148496 0.164016 Te\n0.484626 0.148496 0.664016 Te\n0.984626 0.851504 0.835984 Te\n0.515375 0.851504 0.335984 Te\n0.858278 0.628617 0.144973 Te\n0.641722 0.628617 0.644973 Te\n0.141722 0.371383 0.855027 Te\n0.358278 0.371383 0.355027 Te\n0.824273 0.882595 0.381816 S\n0.675727 0.882595 0.881816 S\n0.175727 0.117405 0.618184 S\n0.324273 0.117405 0.118184 S\n0.704958 0.228120 0.118228 S\n0.795042 0.228120 0.618228 S\n0.295042 0.771880 0.881772 S\n0.204958 0.771880 0.381772 S\n0.671261 0.300301 0.357484 S\n0.828739 0.300301 0.857484 S\n0.328739 0.699699 0.642516 S\n0.171261 0.699699 0.142516 S\n0.777684 0.701121 0.375339 Cl\n0.722316 0.701121 0.875339 Cl\n0.222316 0.298879 0.624661 Cl\n0.277684 0.298879 0.124661 Cl\n0.700846 0.016381 0.134908 Cl\n0.799154 0.016381 0.634908 Cl\n0.299154 0.983619 0.865092 Cl\n0.200846 0.983619 0.365092 Cl\n0.619007 0.166148 0.453943 Cl\n0.880993 0.166148 0.953943 Cl\n0.380993 0.833852 0.546057 Cl\n0.119007 0.833852 0.046057 Cl\n0.925915 0.199107 0.340400 O\n0.574085 0.199107 0.840400 O\n0.074085 0.800893 0.659600 O\n0.425915 0.800893 0.159600 O\n0.911799 0.219724 0.178150 O\n0.588201 0.219724 0.678150 O\n0.088201 0.780276 0.821850 O\n0.411799 0.780276 0.321850 O\n0.836913 0.451085 0.226509 O\n0.663087 0.451085 0.726509 O\n0.163087 0.548915 0.773491 O\n0.336913 0.548915 0.273491 O\n0.819538 0.999389 0.306088 O\n0.680462 0.999389 0.806088 O\n0.180462 0.000611 0.693912 O\n0.319538 0.000611 0.193912 O\n0.795917 0.903134 0.448739 O\n0.704083 0.903134 0.948739 O\n0.204083 0.096866 0.551261 O\n0.295917 0.096866 0.051261 O\n0.734162 0.243232 0.187800 O\n0.765838 0.243232 0.687800 O\n0.265838 0.756768 0.812200 O\n0.234162 0.756768 0.312200 O\n0.738598 0.312747 0.044875 O\n0.761402 0.312747 0.544875 O\n0.261402 0.687253 0.955125 O\n0.238598 0.687253 0.455125 O\n0.743699 0.227500 0.342880 O\n0.756301 0.227500 0.842880 O\n0.256301 0.772500 0.657120 O\n0.243699 0.772500 0.157120 O\n0.674655 0.446930 0.354589 O\n0.825345 0.446930 0.854589 O\n0.325345 0.553070 0.645411 O\n0.174655 0.553070 0.145411 O\n0.918537 0.835841 0.393687 F\n0.581463 0.835841 0.893687 F\n0.081463 0.164159 0.606313 F\n0.418537 0.164159 0.106313 F\n0.609059 0.261388 0.116628 F\n0.890941 0.261388 0.616628 F\n0.390941 0.738612 0.883372 F\n0.109059 0.738612 0.383372 F\n0.603271 0.293017 0.298476 F\n0.896729 0.293017 0.798476 F\n0.396729 0.706983 0.701524 F\n0.103271 0.706983 0.201524 F\n0.077623 0.190577 0.402880 F\n0.422377 0.190577 0.902880 F\n0.922377 0.809423 0.597120 F\n0.577623 0.809423 0.097120 F\n0.019156 0.450666 0.307628 F\n0.480844 0.450666 0.807628 F\n0.980844 0.549334 0.692372 F\n0.519156 0.549334 0.192372 F\n0.884032 0.409870 0.397935 F\n0.615968 0.409870 0.897935 F\n0.115968 0.590130 0.602065 F\n0.384032 0.590130 0.102065 F\n0.944828 0.151674 0.490496 F\n0.555172 0.151674 0.990496 F\n0.055172 0.848326 0.509504 F\n0.444828 0.848326 0.009504 F\n0.032753 0.391562 0.453692 F\n0.467247 0.391562 0.953692 F\n0.967247 0.608438 0.546308 F\n0.532753 0.608438 0.046308 F\n0.009131 0.977909 0.255334 F\n0.490869 0.977909 0.755334 F\n0.990869 0.022091 0.744666 F\n0.509131 0.022091 0.244666 F\n0.967871 0.042068 0.108777 F\n0.532129 0.042068 0.608777 F\n0.032129 0.957932 0.891223 F\n0.467871 0.957932 0.391223 F\n0.033182 0.306614 0.070070 F\n0.466818 0.306614 0.570070 F\n0.966818 0.693386 0.929930 F\n0.533182 0.693386 0.429930 F\n0.075471 0.247042 0.216422 F\n0.424529 0.247042 0.716422 F\n0.924529 0.752958 0.783578 F\n0.575471 0.752958 0.283578 F\n0.118847 0.072694 0.148027 F\n0.381153 0.072694 0.648027 F\n0.881153 0.927306 0.851973 F\n0.618847 0.927306 0.351973 F\n0.815199 0.563743 0.069783 F\n0.684801 0.563743 0.569783 F\n0.184801 0.436257 0.930217 F\n0.315199 0.436257 0.430217 F\n0.752347 0.701701 0.155665 F\n0.747653 0.701701 0.655665 F\n0.247653 0.298299 0.844335 F\n0.252347 0.298299 0.344335 F\n0.900707 0.714583 0.211727 F\n0.599293 0.714583 0.711727 F\n0.099293 0.285417 0.788273 F\n0.400707 0.285417 0.288273 F\n0.966762 0.574914 0.127416 F\n0.533238 0.574914 0.627416 F\n0.033238 0.425086 0.872584 F\n0.466762 0.425086 0.372584 F\n0.877449 0.811543 0.064186 F\n0.622551 0.811543 0.564186 F\n0.122551 0.188457 0.935814 F\n0.377449 0.188457 0.435814 F\n",
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"formula_full": "Fe4 Te12 S12 Cl12 O36 F72",
"formula_reduced": "FeTe3S3Cl3(OF2)9",
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{
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},
{
"id": "mp-645405",
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"structure_string": "Rb12 Li2 Pr22 Se24 Cl32 O72\n1.0\n-8.058455 8.058455 12.599747\n8.058455 -8.058455 12.599747\n8.058455 8.058455 -12.599747\nRb Li Pr Se Cl O\n12 2 22 24 32 72\ndirect\n0.379923 0.629391 0.009314 Rb\n0.876312 0.376312 0.252625 Rb\n0.129391 0.879923 0.009314 Rb\n0.629391 0.620077 0.249468 Rb\n0.376312 0.123688 0.500000 Rb\n0.620077 0.370609 0.990686 Rb\n0.623688 0.876312 0.500000 Rb\n0.370609 0.379923 0.750532 Rb\n0.123688 0.623688 0.747375 Rb\n0.870609 0.120077 0.990686 Rb\n0.120077 0.129391 0.249468 Rb\n0.879923 0.870609 0.750532 Rb\n0.250000 0.750000 0.500000 Li\n0.750000 0.250000 0.500000 Li\n0.750000 0.493056 0.743056 Pr\n0.506944 0.250000 0.256944 Pr\n0.250000 0.993056 0.743056 Pr\n0.497512 0.997512 0.742508 Pr\n0.006944 0.750000 0.256944 Pr\n0.250000 0.506944 0.256944 Pr\n0.997512 0.255005 0.500000 Pr\n0.993056 0.250000 0.743056 Pr\n0.500000 0.500000 0.500000 Pr\n0.244995 0.502488 0.500000 Pr\n0.000000 0.500000 0.000000 Pr\n0.744995 0.244995 0.742508 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 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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",
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"elements": [
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},
{
"id": "mp-1195960",
"created_at": "2022-09-04T14:44:59.026378Z",
"structure_string": "Ca2 H48 C12 Br4 N24 O12\n1.0\n10.332483 0.000000 0.000000\n0.000000 8.133059 0.000000\n-1.103162 0.000000 13.691237\nCa H C Br N O\n2 48 12 4 24 12\ndirect\n0.000000 0.500000 0.500000 Ca\n0.000000 0.000000 0.000000 Ca\n0.434155 0.694986 0.475404 H\n0.565845 0.194986 0.024596 H\n0.565845 0.305014 0.524596 H\n0.434155 0.805014 0.975404 H\n0.454547 0.654585 0.350596 H\n0.545453 0.154585 0.149404 H\n0.545453 0.345415 0.649404 H\n0.454547 0.845415 0.850596 H\n0.296555 0.537190 0.252264 H\n0.703445 0.037190 0.247736 H\n0.703445 0.462810 0.747736 H\n0.296555 0.962810 0.752264 H\n0.144785 0.489335 0.297942 H\n0.855215 0.989335 0.202058 H\n0.855215 0.510665 0.702058 H\n0.144785 0.010665 0.797942 H\n0.292698 0.334216 0.562938 H\n0.707302 0.834216 0.937062 H\n0.707302 0.665784 0.437062 H\n0.292698 0.165784 0.062938 H\n0.367928 0.139588 0.581131 H\n0.632072 0.639588 0.918869 H\n0.632072 0.860412 0.418869 H\n0.367928 0.360412 0.081131 H\n0.253461 0.908586 0.557529 H\n0.746539 0.408586 0.942471 H\n0.746539 0.091414 0.442471 H\n0.253461 0.591414 0.057529 H\n0.085864 0.908665 0.521297 H\n0.914136 0.408665 0.978703 H\n0.914136 0.091335 0.478703 H\n0.085864 0.591335 0.021297 H\n0.277962 0.644387 0.661709 H\n0.722038 0.144387 0.838291 H\n0.722038 0.355613 0.338291 H\n0.277962 0.855613 0.161709 H\n0.344032 0.517654 0.756028 H\n0.655968 0.017654 0.743972 H\n0.655968 0.482346 0.243972 H\n0.344032 0.982346 0.256028 H\n0.214999 0.344665 0.834849 H\n0.785001 0.844665 0.665151 H\n0.785001 0.655335 0.165151 H\n0.214999 0.155335 0.334849 H\n0.047897 0.331899 0.803654 H\n0.952103 0.831899 0.696346 H\n0.952103 0.668101 0.196346 H\n0.047897 0.168101 0.303654 H\n0.280281 0.583742 0.398445 C\n0.719719 0.083742 0.101555 C\n0.719719 0.416258 0.601555 C\n0.280281 0.916258 0.898445 C\n0.171015 0.137053 0.542292 C\n0.828985 0.637053 0.957708 C\n0.828985 0.862947 0.457708 C\n0.171015 0.362947 0.042292 C\n0.145491 0.496293 0.722660 C\n0.854509 0.996293 0.777340 C\n0.854509 0.503707 0.277340 C\n0.145491 0.003707 0.222660 C\n0.517142 0.363990 0.854307 Br\n0.482858 0.863990 0.645693 Br\n0.482858 0.636010 0.145693 Br\n0.517142 0.136010 0.354307 Br\n0.402301 0.644464 0.410006 N\n0.597699 0.144464 0.089994 N\n0.597699 0.355536 0.589994 N\n0.402301 0.855536 0.910006 N\n0.238537 0.528217 0.308823 N\n0.761463 0.028217 0.191177 N\n0.761463 0.471783 0.691177 N\n0.238537 0.971783 0.808823 N\n0.287102 0.209915 0.565399 N\n0.712898 0.709915 0.934601 N\n0.712898 0.790085 0.434601 N\n0.287102 0.290085 0.065399 N\n0.167874 0.971184 0.546263 N\n0.832126 0.471184 0.953737 N\n0.832126 0.028816 0.453737 N\n0.167874 0.528816 0.046263 N\n0.265407 0.554780 0.711347 N\n0.734593 0.054780 0.788653 N\n0.734593 0.445220 0.288653 N\n0.265407 0.945220 0.211347 N\n0.134819 0.384736 0.794259 N\n0.865181 0.884736 0.705741 N\n0.865181 0.615264 0.205741 N\n0.134819 0.115264 0.294259 N\n0.209537 0.577169 0.470095 O\n0.790463 0.077169 0.029905 O\n0.790463 0.422831 0.529905 O\n0.209537 0.922831 0.970095 O\n0.069179 0.221299 0.518745 O\n0.930821 0.721299 0.981255 O\n0.930821 0.778701 0.481255 O\n0.069179 0.278701 0.018745 O\n0.046506 0.543647 0.668269 O\n0.953494 0.043647 0.831731 O\n0.953494 0.456353 0.331731 O\n0.046506 0.956353 0.168269 O\n",
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"formula_full": "Ca2 H48 C12 Br4 N24 O12",
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},
{
"id": "mp-1193789",
"created_at": "2022-09-04T14:40:34.688324Z",
"structure_string": "Na2 Co2 H8 S2 O12 F2\n1.0\n5.794053 0.000000 0.000000\n0.000000 7.396586 0.000000\n-2.725047 0.000000 6.749658\nNa Co H S O F\n2 2 8 2 12 2\ndirect\n0.137462 0.750000 0.706766 Na\n0.862538 0.250000 0.293234 Na\n0.500000 0.000000 0.500000 Co\n0.500000 0.500000 0.500000 Co\n0.208133 0.409603 0.134205 H\n0.791867 0.909603 0.865795 H\n0.791867 0.590397 0.865795 H\n0.208133 0.090397 0.134205 H\n0.075646 0.931138 0.202849 H\n0.924354 0.431138 0.797151 H\n0.924354 0.068862 0.797151 H\n0.075646 0.568862 0.202849 H\n0.644726 0.750000 0.191497 S\n0.355274 0.250000 0.808503 S\n0.697189 0.915049 0.321297 O\n0.302811 0.415049 0.678703 O\n0.302811 0.084951 0.678703 O\n0.697189 0.584951 0.321297 O\n0.832151 0.750000 0.090790 O\n0.167849 0.250000 0.909210 O\n0.390165 0.750000 0.044703 O\n0.609835 0.250000 0.955297 O\n0.169917 0.454909 0.247142 O\n0.830083 0.954909 0.752858 O\n0.830083 0.545091 0.752858 O\n0.169917 0.045091 0.247142 O\n0.371887 0.750000 0.527634 F\n0.628113 0.250000 0.472366 F\n",
"nsites": 28,
"nelements": 6,
"elements": [
"Na",
"Co",
"H",
"S",
"O",
"F"
],
"chemical_system": "Co-F-H-Na-O-S",
"density": 2.6752634043404844,
"density_atomic": 0.09679713174601008,
"volume": 289.2647694713758,
"volume_molar": 6.2214041380913425,
"formula_full": "Na2 Co2 H8 S2 O12 F2",
"formula_reduced": "NaCoH4SO6F",
"formula_anonymous": "ABCDE4F6",
"energy": -163.93934736,
"energy_per_atom": -5.854976691428571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -151.49534736,
"band_gap": 3.0039,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0003297,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:03.586000Z",
"spacegroup": 11
}
]
}