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{
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"elements": [
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"density": 2.4620341400217796,
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"volume_molar": 7.743515873115782,
"formula_full": "K12 Be12 B12 P24 O100",
"formula_reduced": "K3Be3B3P6O25",
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"energy": -1197.29715673,
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"is_magnetic": true,
"total_magnetization": 8.7144246,
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"updated_at": "2021-11-28T01:39:24.395000Z",
"spacegroup": 212
},
{
"id": "mp-1212145",
"created_at": "2022-09-04T14:43:21.263901Z",
"structure_string": "K12 Be12 B12 P24 O100\n1.0\n12.718510 0.000000 -0.000000\n-0.000000 12.718510 -0.000000\n-0.000000 -0.000000 12.718510\nK Be B P O\n12 12 12 24 100\ndirect\n0.375012 0.375012 0.375012 K\n0.124988 0.624988 0.875012 K\n0.624988 0.875012 0.124988 K\n0.875012 0.124988 0.624988 K\n0.650214 0.650214 0.650214 K\n0.849786 0.349786 0.150214 K\n0.349786 0.150214 0.849786 K\n0.150214 0.849786 0.349786 K\n0.099507 0.099507 0.099507 K\n0.400493 0.900493 0.599507 K\n0.900493 0.599507 0.400493 K\n0.599507 0.400493 0.900493 K\n0.183591 0.566772 0.374838 Be\n0.316409 0.433228 0.874838 Be\n0.816409 0.066772 0.125162 Be\n0.374838 0.183591 0.566772 Be\n0.683591 0.933228 0.625162 Be\n0.874838 0.316409 0.433228 Be\n0.125162 0.816409 0.066772 Be\n0.625162 0.683591 0.933228 Be\n0.566772 0.374838 0.183591 Be\n0.066772 0.125162 0.816409 Be\n0.933228 0.625162 0.683591 Be\n0.433228 0.874838 0.316409 Be\n0.124903 0.141026 0.390562 B\n0.375097 0.858974 0.890562 B\n0.875097 0.641026 0.109438 B\n0.390562 0.124903 0.141026 B\n0.624903 0.358974 0.609438 B\n0.890562 0.375097 0.858974 B\n0.109438 0.875097 0.641026 B\n0.609438 0.624903 0.358974 B\n0.141026 0.390562 0.124903 B\n0.641026 0.109438 0.875097 B\n0.358974 0.609438 0.624903 B\n0.858974 0.890562 0.375097 B\n0.089530 0.356587 0.337998 P\n0.410470 0.643413 0.837998 P\n0.910470 0.856587 0.162002 P\n0.337998 0.089530 0.356587 P\n0.589530 0.143413 0.662002 P\n0.837998 0.410470 0.643413 P\n0.162002 0.910470 0.856587 P\n0.662002 0.589530 0.143413 P\n0.356587 0.337998 0.089530 P\n0.856587 0.162002 0.910470 P\n0.143413 0.662002 0.589530 P\n0.643413 0.837998 0.410470 P\n0.088280 0.606568 0.160387 P\n0.411720 0.393432 0.660387 P\n0.911720 0.106568 0.339613 P\n0.160387 0.088280 0.606568 P\n0.588280 0.893432 0.839613 P\n0.660387 0.411720 0.393432 P\n0.339613 0.911720 0.106568 P\n0.839613 0.588280 0.893432 P\n0.606568 0.160387 0.088280 P\n0.106568 0.339613 0.911720 P\n0.893432 0.839613 0.588280 P\n0.393432 0.660387 0.411720 P\n0.084040 0.121531 0.691680 O\n0.415960 0.878469 0.191680 O\n0.915960 0.621531 0.808320 O\n0.691680 0.084040 0.121531 O\n0.584040 0.378469 0.308320 O\n0.191680 0.415960 0.878469 O\n0.808320 0.915960 0.621531 O\n0.308320 0.584040 0.378469 O\n0.121531 0.691680 0.084040 O\n0.621531 0.808320 0.915960 O\n0.378469 0.308320 0.584040 O\n0.878469 0.191680 0.415960 O\n0.129836 0.622252 0.271657 O\n0.370164 0.377748 0.771657 O\n0.870164 0.122252 0.228343 O\n0.271657 0.129836 0.622252 O\n0.629836 0.877748 0.728343 O\n0.771657 0.370164 0.377748 O\n0.228343 0.870164 0.122252 O\n0.728343 0.629836 0.877748 O\n0.622252 0.271657 0.129836 O\n0.122252 0.228343 0.870164 O\n0.877748 0.728343 0.629836 O\n0.377748 0.771657 0.370164 O\n0.164717 0.442331 0.371456 O\n0.335283 0.557669 0.871456 O\n0.835283 0.942331 0.128544 O\n0.371456 0.164717 0.442331 O\n0.664717 0.057669 0.628544 O\n0.871456 0.335283 0.557669 O\n0.128544 0.835283 0.942331 O\n0.628544 0.664717 0.057669 O\n0.442331 0.371456 0.164717 O\n0.942331 0.128544 0.835283 O\n0.057669 0.628544 0.664717 O\n0.557669 0.871456 0.335283 O\n0.035459 0.102207 0.326652 O\n0.464541 0.897793 0.826652 O\n0.964541 0.602207 0.173348 O\n0.326652 0.035459 0.102207 O\n0.535459 0.397793 0.673348 O\n0.826652 0.464541 0.897793 O\n0.173348 0.964541 0.602207 O\n0.673348 0.535459 0.397793 O\n0.102207 0.326652 0.035459 O\n0.602207 0.173348 0.964541 O\n0.397793 0.673348 0.535459 O\n0.897793 0.826652 0.464541 O\n0.144908 0.253136 0.373397 O\n0.355092 0.746864 0.873397 O\n0.855092 0.753136 0.126603 O\n0.373397 0.144908 0.253136 O\n0.644908 0.246864 0.626603 O\n0.873397 0.355092 0.746864 O\n0.126603 0.855092 0.753136 O\n0.626603 0.644908 0.246864 O\n0.253136 0.373397 0.144908 O\n0.753136 0.126603 0.855092 O\n0.246864 0.626603 0.644908 O\n0.746864 0.873397 0.355092 O\n0.873697 0.873697 0.873697 O\n0.626303 0.126303 0.373697 O\n0.126303 0.373697 0.626303 O\n0.373697 0.626303 0.126303 O\n0.128339 0.621698 0.477504 O\n0.371661 0.378302 0.977504 O\n0.871661 0.121698 0.022496 O\n0.477504 0.128339 0.621698 O\n0.628339 0.878302 0.522496 O\n0.977504 0.371661 0.378302 O\n0.022496 0.871661 0.121698 O\n0.522496 0.628339 0.878302 O\n0.621698 0.477504 0.128339 O\n0.121698 0.022496 0.871661 O\n0.878302 0.522496 0.628339 O\n0.378302 0.977504 0.371661 O\n0.077380 0.350913 0.214277 O\n0.422620 0.649087 0.714277 O\n0.922620 0.850913 0.285723 O\n0.214277 0.077380 0.350913 O\n0.577380 0.149087 0.785723 O\n0.714277 0.422620 0.649087 O\n0.285723 0.922620 0.850913 O\n0.785723 0.577380 0.149087 O\n0.350913 0.214277 0.077380 O\n0.850913 0.285723 0.922620 O\n0.149087 0.785723 0.577380 O\n0.649087 0.714277 0.422620 O\n0.105298 0.122576 0.502620 O\n0.394702 0.877424 0.002620 O\n0.894702 0.622576 0.997380 O\n0.502620 0.105298 0.122576 O\n0.605298 0.377424 0.497380 O\n0.002620 0.394702 0.877424 O\n0.997380 0.894702 0.622576 O\n0.497380 0.605298 0.377424 O\n0.122576 0.502620 0.105298 O\n0.622576 0.997380 0.894702 O\n0.377424 0.497380 0.605298 O\n0.877424 0.002620 0.394702 O\n",
"nsites": 160,
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"elements": [
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],
"chemical_system": "B-Be-K-O-P",
"density": 2.4620260097203484,
"density_atomic": 0.07776985250554168,
"volume": 2057.3524938677083,
"volume_molar": 7.743541444380234,
"formula_full": "K12 Be12 B12 P24 O100",
"formula_reduced": "K3Be3B3P6O25",
"formula_anonymous": "A3B3C3D6E25",
"energy": -1197.39268356,
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"energy_uncorrected": -1128.69268356,
"band_gap": 0.002,
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"total_magnetization": 7.9999999,
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"updated_at": "2021-11-28T01:36:14.167000Z",
"spacegroup": 213
},
{
"id": "mp-738639",
"created_at": "2022-09-04T14:42:52.507827Z",
"structure_string": "Ba42 Ir24 Pd9 O99\n1.0\n10.283278 0.006152 0.001864\n-5.136311 8.896353 0.000000\n0.005931 0.003424 30.582915\nBa Ir Pd O\n42 24 9 99\ndirect\n0.656893 0.006980 0.000157 Ba\n0.343107 0.350087 0.999843 Ba\n0.000000 0.637786 0.000000 Ba\n0.333995 0.024728 0.929472 Ba\n0.689089 0.666005 0.929467 Ba\n0.989296 0.320450 0.930777 Ba\n0.666005 0.690732 0.070528 Ba\n0.010704 0.331154 0.069223 Ba\n0.310911 0.976916 0.070533 Ba\n0.326315 0.330191 0.857832 Ba\n0.995039 0.661953 0.854387 Ba\n0.670829 0.999126 0.858025 Ba\n0.673685 0.003875 0.142168 Ba\n0.329171 0.328296 0.141975 Ba\n0.004961 0.666913 0.145613 Ba\n0.675986 0.669669 0.781397 Ba\n0.005122 0.338374 0.787980 Ba\n0.332741 0.001320 0.784082 Ba\n0.324014 0.993683 0.218603 Ba\n0.667259 0.668579 0.215918 Ba\n0.994878 0.333253 0.212020 Ba\n0.312035 0.335046 0.711134 Ba\n0.007017 0.677203 0.710162 Ba\n0.667306 0.976290 0.711236 Ba\n0.687965 0.023011 0.288866 Ba\n0.332694 0.308984 0.288764 Ba\n0.992983 0.670186 0.289838 Ba\n0.355548 0.998370 0.640498 Ba\n0.657823 0.653956 0.640802 Ba\n0.997776 0.360337 0.640939 Ba\n0.644452 0.642822 0.359502 Ba\n0.002224 0.362561 0.359061 Ba\n0.342177 0.996133 0.359198 Ba\n0.336951 0.312238 0.570211 Ba\n0.982859 0.667094 0.569922 Ba\n0.681161 0.011648 0.570605 Ba\n0.663049 0.975287 0.429789 Ba\n0.318839 0.330487 0.429395 Ba\n0.017141 0.684235 0.430078 Ba\n0.668445 0.667314 0.501812 Ba\n1.000000 0.337194 0.500000 Ba\n0.331555 0.998869 0.498188 Ba\n0.662204 0.332195 0.889422 Ir\n0.337796 0.669990 0.110578 Ir\n0.672393 0.337842 0.612094 Ir\n0.327607 0.665449 0.387906 Ir\n0.989269 0.994710 0.544325 Ir\n0.010731 0.005440 0.455675 Ir\n0.665707 0.331150 0.523949 Ir\n0.334293 0.665443 0.476051 Ir\n0.333993 0.669610 0.668624 Ir\n0.666007 0.335616 0.331376 Ir\n0.000081 0.999437 0.903320 Ir\n0.999919 0.999357 0.096680 Ir\n0.002171 0.000364 0.819102 Ir\n0.997829 0.998193 0.180898 Ir\n0.670211 0.332051 0.972908 Ir\n0.329789 0.661840 0.027092 Ir\n0.327631 0.660942 0.837055 Ir\n0.672369 0.333311 0.162945 Ir\n0.994687 0.992970 0.735563 Ir\n0.005313 0.998283 0.264437 Ir\n0.671305 0.339009 0.803844 Ir\n0.328695 0.667703 0.196156 Ir\n0.334579 0.667271 0.752626 Ir\n0.665421 0.332693 0.247374 Ir\n0.000000 0.978851 1.000000 Pd\n0.404994 0.740424 0.932402 Pd\n0.595006 0.335430 0.067598 Pd\n0.598702 0.263980 0.708003 Pd\n0.401298 0.665278 0.291997 Pd\n0.064184 0.066603 0.640195 Pd\n0.935816 0.002420 0.359805 Pd\n0.666196 0.313790 0.427490 Pd\n0.333804 0.647594 0.572510 Pd\n0.326878 0.814871 0.984819 O\n0.491165 0.676232 0.985123 O\n0.169624 0.489649 0.993766 O\n0.673122 0.487994 0.015181 O\n0.830376 0.320025 0.006234 O\n0.508835 0.185067 0.014877 O\n0.814674 0.325110 0.848721 O\n0.505092 0.179350 0.847753 O\n0.668342 0.491702 0.848326 O\n0.185326 0.510436 0.151279 O\n0.331658 0.823360 0.151674 O\n0.494908 0.674258 0.152247 O\n0.993081 0.144257 0.692720 O\n0.149590 0.002446 0.692658 O\n0.828716 0.819433 0.703920 O\n0.006919 0.151176 0.307280 O\n0.171284 0.990716 0.296080 O\n0.850410 0.852855 0.307342 O\n0.677034 0.189506 0.655790 O\n0.514100 0.326509 0.654506 O\n0.833255 0.511399 0.645224 O\n0.322966 0.512472 0.344210 O\n0.166745 0.678145 0.354776 O\n0.485900 0.812410 0.345494 O\n0.497941 0.824168 0.631286 O\n0.324650 0.512844 0.627566 O\n0.186087 0.683129 0.629617 O\n0.502059 0.326228 0.368714 O\n0.813913 0.497042 0.370383 O\n0.675350 0.188194 0.372434 O\n0.829804 0.341492 0.567388 O\n0.511691 0.167575 0.568347 O\n0.657008 0.481749 0.567274 O\n0.170196 0.511689 0.432612 O\n0.342992 0.824741 0.432726 O\n0.488309 0.655885 0.431653 O\n0.998519 0.151476 0.587585 O\n0.140681 0.994845 0.587101 O\n0.816967 0.828957 0.575717 O\n0.001481 0.152957 0.412415 O\n0.183033 0.011990 0.424283 O\n0.859319 0.854164 0.412899 O\n0.328694 0.515042 0.517542 O\n0.180907 0.672023 0.513107 O\n0.489566 0.819850 0.514291 O\n0.671306 0.186348 0.482458 O\n0.510434 0.330284 0.485709 O\n0.819093 0.491117 0.486893 O\n0.000000 0.849448 0.500000 O\n0.849240 0.003987 0.497586 O\n0.150760 0.154747 0.502414 O\n0.841948 0.992395 0.941573 O\n0.151002 0.159130 0.941781 O\n0.007856 0.852433 0.944630 O\n0.158052 0.150447 0.058427 O\n0.992144 0.844576 0.055370 O\n0.848998 0.008128 0.058219 O\n0.995529 0.153854 0.860087 O\n0.162048 0.003228 0.859616 O\n0.843104 0.839833 0.859445 O\n0.004471 0.158325 0.139913 O\n0.156896 0.996729 0.140555 O\n0.837952 0.841180 0.140384 O\n0.831326 0.488517 0.929138 O\n0.658225 0.169124 0.929167 O\n0.508343 0.344124 0.930623 O\n0.168674 0.657191 0.070862 O\n0.491657 0.835781 0.069377 O\n0.341775 0.510899 0.070833 O\n0.332560 0.813868 0.879836 O\n0.478416 0.666081 0.880172 O\n0.159947 0.495164 0.867885 O\n0.667440 0.481308 0.120164 O\n0.840053 0.335217 0.132115 O\n0.521584 0.187665 0.119828 O\n0.840551 0.997366 0.779485 O\n0.159615 0.159724 0.778064 O\n0.006223 0.843867 0.779169 O\n0.159449 0.156814 0.220515 O\n0.993777 0.837644 0.220831 O\n0.840385 0.000109 0.221936 O\n0.663910 0.186288 0.761337 O\n0.524200 0.337836 0.759915 O\n0.838647 0.499265 0.772047 O\n0.336090 0.522378 0.238663 O\n0.161353 0.660618 0.227953 O\n0.475800 0.813637 0.240085 O\n0.490683 0.823179 0.794275 O\n0.329292 0.505930 0.792941 O\n0.182233 0.673962 0.793364 O\n0.509317 0.332496 0.205725 O\n0.817767 0.491730 0.206636 O\n0.670708 0.176638 0.207059 O\n0.341441 0.831160 0.712117 O\n0.487276 0.656235 0.711445 O\n0.168503 0.510916 0.711770 O\n0.658559 0.489718 0.287883 O\n0.831497 0.342413 0.288230 O\n0.512724 0.168959 0.288555 O\n",
"nsites": 174,
"nelements": 4,
"elements": [
"Ba",
"Ir",
"Pd",
"O"
],
"chemical_system": "Ba-Ir-O-Pd",
"density": 7.667056819116377,
"density_atomic": 0.06216942163941618,
"volume": 2798.803582397843,
"volume_molar": 9.686660421144868,
"formula_full": "Ba42 Ir24 Pd9 O99",
"formula_reduced": "Ba14Ir8(PdO11)3",
"formula_anonymous": "A3B8C14D33",
"energy": -1197.4169926,
"energy_per_atom": -6.881706854022989,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1129.4039926,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.3163417,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:55.833000Z",
"spacegroup": 5
},
{
"id": "mp-1203858",
"created_at": "2022-09-04T14:46:09.329997Z",
"structure_string": "Rb16 Mo66 S74\n1.0\n-4.707430 -8.147680 -0.002603\n4.702383 -8.144766 0.000000\n0.011435 -5.423243 46.162642\nRb Mo S\n16 66 74\ndirect\n0.593302 0.593221 0.220249 Rb\n0.093302 0.093228 0.720249 Rb\n0.406698 0.406779 0.779751 Rb\n0.906698 0.906772 0.279751 Rb\n0.626313 0.626357 0.120969 Rb\n0.126313 0.126361 0.620969 Rb\n0.373687 0.373643 0.879031 Rb\n0.873687 0.873639 0.379031 Rb\n0.659407 0.659429 0.021740 Rb\n0.159407 0.159424 0.521740 Rb\n0.340593 0.340571 0.978260 Rb\n0.840593 0.840576 0.478260 Rb\n0.694809 0.694804 0.915558 Rb\n0.194809 0.194829 0.415558 Rb\n0.305191 0.305196 0.084442 Rb\n0.805191 0.805171 0.584442 Rb\n0.241119 0.394050 0.299799 Mo\n0.394370 0.064786 0.299825 Mo\n0.064922 0.240946 0.299864 Mo\n0.741120 0.565031 0.799799 Mo\n0.564922 0.894269 0.799864 Mo\n0.894370 0.741020 0.799825 Mo\n0.758880 0.605950 0.700201 Mo\n0.605630 0.935214 0.700175 Mo\n0.935078 0.759054 0.700136 Mo\n0.258881 0.434969 0.200201 Mo\n0.435078 0.105731 0.200136 Mo\n0.105630 0.258980 0.200175 Mo\n0.916228 0.583879 0.750041 Mo\n0.583772 0.750148 0.749959 Mo\n0.750000 0.916402 0.750000 Mo\n0.416228 0.249852 0.250041 Mo\n0.250000 0.083598 0.250000 Mo\n0.083772 0.416121 0.249959 Mo\n0.406717 0.730313 0.330418 Mo\n0.730247 0.532743 0.330419 Mo\n0.532657 0.406750 0.330440 Mo\n0.906717 0.032553 0.830418 Mo\n0.032657 0.230153 0.830440 Mo\n0.230247 0.906591 0.830419 Mo\n0.593283 0.269687 0.669582 Mo\n0.269753 0.467257 0.669581 Mo\n0.467343 0.593250 0.669560 Mo\n0.093283 0.967447 0.169582 Mo\n0.967343 0.769847 0.169560 Mo\n0.769753 0.093409 0.169581 Mo\n0.366298 0.559084 0.379656 Mo\n0.559117 0.695092 0.379673 Mo\n0.695005 0.366254 0.379673 Mo\n0.866298 0.194962 0.879656 Mo\n0.195005 0.059068 0.879673 Mo\n0.059117 0.866119 0.879673 Mo\n0.633702 0.440916 0.620344 Mo\n0.440883 0.304908 0.620327 Mo\n0.304995 0.633746 0.620327 Mo\n0.133702 0.805038 0.120344 Mo\n0.804995 0.940932 0.120327 Mo\n0.940883 0.133881 0.120327 Mo\n0.371283 0.698160 0.427431 Mo\n0.698093 0.503247 0.427446 Mo\n0.503193 0.371184 0.427428 Mo\n0.871283 0.003126 0.927431 Mo\n0.003193 0.198195 0.927428 Mo\n0.198093 0.871214 0.927446 Mo\n0.628717 0.301840 0.572569 Mo\n0.301907 0.496753 0.572554 Mo\n0.496807 0.628816 0.572572 Mo\n0.128717 0.996874 0.072569 Mo\n0.996807 0.801805 0.072572 Mo\n0.801907 0.128786 0.072554 Mo\n0.334210 0.529222 0.476140 Mo\n0.529280 0.660461 0.476149 Mo\n0.660382 0.334147 0.476155 Mo\n0.834210 0.160428 0.976140 Mo\n0.160382 0.029316 0.976155 Mo\n0.029280 0.834110 0.976149 Mo\n0.665790 0.470778 0.523860 Mo\n0.470720 0.339539 0.523851 Mo\n0.339618 0.665853 0.523845 Mo\n0.165790 0.839572 0.023860 Mo\n0.839618 0.970684 0.023845 Mo\n0.970720 0.165890 0.023851 Mo\n0.943205 0.542587 0.294957 S\n0.542750 0.219086 0.294980 S\n0.219241 0.943154 0.294965 S\n0.443205 0.719251 0.794957 S\n0.719241 0.042640 0.794965 S\n0.042750 0.443183 0.794980 S\n0.056795 0.457413 0.705043 S\n0.457250 0.780914 0.705020 S\n0.780759 0.056846 0.705035 S\n0.556795 0.280749 0.205043 S\n0.280759 0.957360 0.205035 S\n0.957250 0.556817 0.205020 S\n0.446660 0.053589 0.749954 S\n0.053340 0.750203 0.750046 S\n0.750000 0.446653 0.750000 S\n0.946660 0.249797 0.249954 S\n0.250000 0.553347 0.250000 S\n0.553340 0.946411 0.250046 S\n0.230427 0.596834 0.334123 S\n0.596774 0.838720 0.334139 S\n0.838598 0.230493 0.334160 S\n0.730427 0.338616 0.834123 S\n0.338598 0.096749 0.834160 S\n0.096774 0.730368 0.834139 S\n0.769573 0.403166 0.665877 S\n0.403226 0.161280 0.665861 S\n0.161402 0.769507 0.665840 S\n0.269573 0.661384 0.165877 S\n0.661402 0.903251 0.165840 S\n0.903226 0.269632 0.165861 S\n0.255059 0.860534 0.379125 S\n0.860445 0.505468 0.379160 S\n0.505418 0.254900 0.379134 S\n0.755059 0.005282 0.879125 S\n0.005418 0.360547 0.879134 S\n0.360445 0.754928 0.879160 S\n0.744941 0.139466 0.620875 S\n0.139555 0.494532 0.620840 S\n0.494582 0.745100 0.620866 S\n0.244941 0.994718 0.120875 S\n0.994582 0.639453 0.120866 S\n0.639555 0.245072 0.120840 S\n0.198390 0.564985 0.428016 S\n0.565047 0.808752 0.428035 S\n0.808539 0.198262 0.428044 S\n0.698390 0.308609 0.928016 S\n0.308539 0.065155 0.928044 S\n0.065047 0.698167 0.928035 S\n0.801610 0.435015 0.571984 S\n0.434953 0.191248 0.571965 S\n0.191461 0.801738 0.571956 S\n0.301610 0.691391 0.071984 S\n0.691461 0.934845 0.071956 S\n0.934953 0.301833 0.071965 S\n0.224309 0.833927 0.475756 S\n0.833798 0.466143 0.475792 S\n0.466083 0.224112 0.475769 S\n0.724309 0.966007 0.975756 S\n0.966083 0.334036 0.975769 S\n0.333798 0.724267 0.975792 S\n0.775691 0.166073 0.524244 S\n0.166202 0.533857 0.524208 S\n0.533917 0.775888 0.524231 S\n0.275691 0.033993 0.024244 S\n0.033917 0.665964 0.024231 S\n0.666202 0.275733 0.024208 S\n0.220361 0.219907 0.339822 S\n0.720361 0.719910 0.839822 S\n0.779639 0.780093 0.660178 S\n0.279639 0.280090 0.160178 S\n0.569925 0.569913 0.290290 S\n0.069925 0.069872 0.790290 S\n0.430075 0.430087 0.709710 S\n0.930075 0.930128 0.209710 S\n",
"nsites": 156,
"nelements": 3,
"elements": [
"Rb",
"Mo",
"S"
],
"chemical_system": "Mo-Rb-S",
"density": 4.726538838339524,
"density_atomic": 0.04408476993338371,
"volume": 3538.637044850883,
"volume_molar": 13.660365629899006,
"formula_full": "Rb16 Mo66 S74",
"formula_reduced": "Rb8Mo33S37",
"formula_anonymous": "A8B33C37",
"energy": -1197.58725734,
"energy_per_atom": -7.676841393205128,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -1160.36525734,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.057591,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:23.158000Z",
"spacegroup": 167
},
{
"id": "mp-1256499",
"created_at": "2022-09-04T14:42:37.432955Z",
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"elements": [
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"updated_at": "2021-11-28T01:36:03.169000Z",
"spacegroup": 230
},
{
"id": "mp-557981",
"created_at": "2022-09-04T14:44:02.462713Z",
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{
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"updated_at": "2021-11-28T01:34:39.487000Z",
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},
{
"id": "mp-1247618",
"created_at": "2022-09-04T14:44:55.465265Z",
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{
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},
{
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O\n0.411164 0.037170 0.440076 O\n",
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"elements": [
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"density": 3.423695517262833,
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"updated_at": "2021-11-28T01:34:55.145000Z",
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},
{
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"elements": [
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"updated_at": "2021-11-28T01:36:00.798000Z",
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},
{
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"created_at": "2022-09-04T14:46:02.028913Z",
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"updated_at": "2021-11-28T01:37:18.728000Z",
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}
]
}