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{
"id": "mp-685526",
"created_at": "2022-09-04T14:47:34.007019Z",
"structure_string": "Ca28 Yb15 S48\n1.0\n-8.035231 0.000000 0.000000\n-4.007419 -6.968962 0.000000\n-0.049049 -0.046195 39.462675\nYb Ca S\n15 28 48\ndirect\n0.495003 0.005287 0.125098 Yb\n0.166950 0.666229 0.291637 Yb\n0.833660 0.833591 0.208182 Yb\n0.001810 0.001806 0.122624 Yb\n0.500076 0.500084 0.374885 Yb\n0.833429 0.333126 0.458355 Yb\n0.666655 0.666657 0.291650 Yb\n0.500053 0.999904 0.625024 Yb\n0.166429 0.166444 0.541715 Yb\n0.333328 0.333330 0.458286 Yb\n0.832410 0.832718 0.708363 Yb\n0.000008 0.999978 0.625000 Yb\n0.499747 0.499740 0.875114 Yb\n0.666672 0.666682 0.792966 Yb\n0.331732 0.331757 0.959668 Yb\n0.667013 0.667280 0.041700 Ca\n0.665543 0.166888 0.041751 Ca\n0.006094 0.494272 0.125030 Ca\n0.166986 0.665656 0.041873 Ca\n0.497912 0.497965 0.127604 Ca\n0.332684 0.834411 0.208190 Ca\n0.666285 0.166915 0.291664 Ca\n0.166871 0.166853 0.291678 Ca\n0.834443 0.332667 0.208189 Ca\n0.999850 0.500095 0.374917 Ca\n0.333121 0.833436 0.458351 Ca\n0.500096 0.999843 0.374922 Ca\n0.833418 0.833427 0.458350 Ca\n0.667103 0.166440 0.541693 Ca\n0.999895 0.500081 0.625039 Ca\n0.168850 0.662339 0.790281 Ca\n0.500022 0.500078 0.625037 Ca\n0.166436 0.667101 0.541692 Ca\n0.334868 0.832637 0.708371 Ca\n0.662304 0.168882 0.790286 Ca\n0.000120 0.000135 0.875046 Ca\n0.837353 0.331790 0.959729 Ca\n0.832526 0.334808 0.708251 Ca\n0.168927 0.168965 0.790195 Ca\n0.000653 0.499585 0.875072 Ca\n0.331797 0.837320 0.959706 Ca\n0.499592 0.000650 0.875072 Ca\n0.833536 0.833512 0.957234 Ca\n0.994905 0.994623 0.999075 S\n0.667781 0.669579 0.166833 S\n0.339530 0.337312 0.084532 S\n0.333306 0.334899 0.333371 S\n0.831366 0.833439 0.083663 S\n0.156922 0.681269 0.165621 S\n0.341531 0.821717 0.084837 S\n0.999980 0.998529 0.250061 S\n0.000001 0.001582 0.500008 S\n0.680471 0.156244 0.165446 S\n0.820846 0.340649 0.084595 S\n0.162066 0.160223 0.165313 S\n0.503407 0.505681 0.251442 S\n0.827339 0.343145 0.332364 S\n0.990480 0.507186 0.251260 S\n0.666662 0.665155 0.416652 S\n0.666571 0.668491 0.666474 S\n0.342271 0.826682 0.332184 S\n0.506544 0.989592 0.251098 S\n0.830266 0.827980 0.331987 S\n0.169842 0.172159 0.418086 S\n0.493728 0.010205 0.498964 S\n0.333313 0.331898 0.583265 S\n0.657389 0.173573 0.417876 S\n0.333830 0.333864 0.833535 S\n0.009315 0.493070 0.498792 S\n0.172898 0.656510 0.417700 S\n0.496755 0.494470 0.498576 S\n0.836442 0.838705 0.584668 S\n0.160293 0.677130 0.665522 S\n0.324288 0.840089 0.584463 S\n0.999344 0.999681 0.749797 S\n0.676070 0.159603 0.665279 S\n0.839435 0.323440 0.584289 S\n0.163508 0.160966 0.665081 S\n0.505981 0.505738 0.751106 S\n0.832869 0.332708 0.833620 S\n0.987720 0.507029 0.750903 S\n0.665162 0.665116 0.916408 S\n0.332680 0.832869 0.833620 S\n0.507067 0.987859 0.750971 S\n0.833979 0.833941 0.833519 S\n0.167349 0.167395 0.916892 S\n0.510393 0.995887 0.998895 S\n0.664139 0.170553 0.916566 S\n0.995969 0.510542 0.998972 S\n0.499599 0.499939 0.999869 S\n0.170535 0.664120 0.916560 S\n",
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"elements": [
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"Ca",
"S"
],
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"volume": 2209.800074040923,
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"formula_full": "Ca28 Yb15 S48",
"formula_reduced": "Ca28(Yb5S16)3",
"formula_anonymous": "A15B28C48",
"energy": -474.96960256,
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"updated_at": "2021-11-28T01:38:13.686000Z",
"spacegroup": 1
},
{
"id": "mp-766681",
"created_at": "2022-09-04T14:40:23.850114Z",
"structure_string": "Co15 O28\n1.0\n7.627189 0.000000 0.000000\n-1.866249 7.928416 0.000000\n-2.372065 -2.837008 7.788779\nCo O\n15 28\ndirect\n0.141344 0.927019 0.571766 Co\n0.428821 0.789030 0.715201 Co\n0.080687 0.219573 0.784797 Co\n0.706401 0.638597 0.859393 Co\n0.213759 0.642412 0.356248 Co\n0.636262 0.925505 0.072790 Co\n0.000000 0.500000 0.000000 Co\n0.363738 0.074495 0.927210 Co\n0.500000 0.500000 0.500000 Co\n0.919313 0.780427 0.215203 Co\n0.786241 0.357588 0.643752 Co\n0.293599 0.361403 0.140607 Co\n0.571179 0.210970 0.284799 Co\n0.000000 0.000000 0.000000 Co\n0.858656 0.072981 0.428234 Co\n0.095009 0.991518 0.788763 O\n0.381645 0.845067 0.919040 O\n0.169827 0.702463 0.566187 O\n0.028180 0.263392 0.993371 O\n0.182500 0.867833 0.363390 O\n0.047714 0.442483 0.793690 O\n0.699883 0.872925 0.869526 O\n0.598271 0.988946 0.284335 O\n0.452860 0.559949 0.708663 O\n0.336897 0.303412 0.933550 O\n0.471547 0.725302 0.503042 O\n0.880152 0.844849 0.423938 O\n0.741912 0.417147 0.854353 O\n0.241844 0.415964 0.348402 O\n0.758156 0.584036 0.651598 O\n0.258088 0.582853 0.145647 O\n0.119848 0.155151 0.576062 O\n0.663103 0.696588 0.066450 O\n0.401729 0.011054 0.715665 O\n0.528453 0.274698 0.496958 O\n0.547140 0.440051 0.291337 O\n0.817500 0.132167 0.636610 O\n0.300117 0.127075 0.130474 O\n0.830173 0.297537 0.433813 O\n0.971820 0.736608 0.006629 O\n0.952286 0.557517 0.206310 O\n0.618355 0.154933 0.080960 O\n0.904991 0.008482 0.211237 O\n",
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"elements": [
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"formula_full": "Co15 O28",
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"updated_at": "2021-11-28T01:34:55.293000Z",
"spacegroup": 2
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{
"id": "mp-1222153",
"created_at": "2022-09-04T14:47:38.529212Z",
"structure_string": "Na26 Ge15 Au40\n1.0\n-7.361112 7.451954 7.492056\n7.361112 -7.451954 7.492056\n7.361112 7.451954 -7.492056\nNa Ge Au\n26 15 40\ndirect\n0.119292 0.119328 0.618984 Na\n0.500272 0.500497 0.381084 Na\n0.880708 0.499692 0.000036 Na\n0.499728 0.880812 0.000226 Na\n0.880587 0.880812 0.381084 Na\n0.499656 0.499692 0.618984 Na\n0.119413 0.500497 0.000226 Na\n0.500344 0.119328 0.000036 Na\n0.803004 0.304466 0.501462 Na\n0.196996 0.698458 0.501462 Na\n0.000000 0.800832 0.800832 Na\n0.000000 0.195703 0.195703 Na\n0.690712 0.999990 0.690702 Na\n0.309288 0.999990 0.309278 Na\n0.386704 0.190531 0.577235 Na\n0.613646 0.809395 0.423040 Na\n0.613296 0.190531 0.803826 Na\n0.386354 0.809395 0.195749 Na\n0.921178 0.615229 0.308228 Na\n0.078822 0.387050 0.694051 Na\n0.692999 0.387050 0.308228 Na\n0.307001 0.615229 0.694051 Na\n0.194188 0.309899 0.115710 Na\n0.806063 0.690433 0.884369 Na\n0.193937 0.078306 0.884369 Na\n0.805812 0.921522 0.115710 Na\n0.193621 0.301998 0.495620 Ge\n0.808888 0.697810 0.506698 Ge\n0.806379 0.301998 0.108377 Ge\n0.191112 0.697810 0.888923 Ge\n0.005089 0.805753 0.199256 Ge\n0.994911 0.194167 0.800664 Ge\n0.393503 0.194167 0.199256 Ge\n0.606497 0.805753 0.800664 Ge\n0.299999 0.608881 0.308882 Ge\n0.699215 0.389950 0.690734 Ge\n0.300785 0.991519 0.690734 Ge\n0.700001 0.008884 0.308882 Ge\n0.000000 0.404796 0.404796 Ge\n0.906201 0.999971 0.906172 Ge\n0.093799 0.999971 0.093770 Ge\n0.335664 0.397423 0.733087 Au\n0.665324 0.603646 0.268969 Au\n0.664336 0.397423 0.061760 Au\n0.334676 0.603646 0.938322 Au\n0.768261 0.665752 0.102990 Au\n0.231739 0.334729 0.897491 Au\n0.437238 0.334729 0.102990 Au\n0.562762 0.665752 0.897491 Au\n0.396564 0.562396 0.165832 Au\n0.603322 0.437448 0.834126 Au\n0.396678 0.230803 0.834126 Au\n0.603436 0.769268 0.165832 Au\n0.500000 0.500640 0.000640 Au\n0.953027 0.168935 0.410630 Au\n0.756262 0.543098 0.591675 Au\n0.046973 0.457603 0.215908 Au\n0.243738 0.835412 0.786836 Au\n0.092092 0.761557 0.044241 Au\n0.907908 0.952148 0.669464 Au\n0.282126 0.239102 0.330307 Au\n0.717874 0.048181 0.956976 Au\n0.457418 0.711643 0.548657 Au\n0.836570 0.287493 0.745959 Au\n0.163430 0.909389 0.450923 Au\n0.542582 0.091239 0.254225 Au\n0.048576 0.835412 0.591675 Au\n0.241695 0.457603 0.410630 Au\n0.951424 0.543098 0.786836 Au\n0.758305 0.168935 0.215908 Au\n0.908795 0.239102 0.956976 Au\n0.091205 0.048181 0.330307 Au\n0.717316 0.761557 0.669464 Au\n0.282684 0.952148 0.044241 Au\n0.541534 0.287493 0.450923 Au\n0.162986 0.711643 0.254225 Au\n0.837014 0.091239 0.548657 Au\n0.458466 0.909389 0.745959 Au\n0.591608 0.090948 0.499340 Au\n0.408392 0.907732 0.499340 Au\n0.000000 0.578058 0.578058 Au\n",
"nsites": 81,
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"elements": [
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"Ge",
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],
"chemical_system": "Au-Ge-Na",
"density": 9.66283869443379,
"density_atomic": 0.049273160703868196,
"volume": 1643.8969784546637,
"volume_molar": 12.221949381719348,
"formula_full": "Na26 Ge15 Au40",
"formula_reduced": "Na26(Ge3Au8)5",
"formula_anonymous": "A15B26C40",
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"updated_at": "2021-11-28T01:38:17.374000Z",
"spacegroup": 44
},
{
"id": "mp-752",
"created_at": "2022-09-04T14:44:44.946417Z",
"structure_string": "Mn30 Si52\n1.0\n5.476734 0.000000 -0.459985\n-0.038634 5.476598 -0.459985\n-0.003616 -0.003642 32.790817\nMn Si\n30 52\ndirect\n0.215291 0.715291 0.430582 Mn\n0.284709 0.784709 0.569418 Mn\n0.534709 0.534709 0.069418 Mn\n0.465291 0.465291 0.930582 Mn\n0.151113 0.651113 0.302227 Mn\n0.348887 0.848887 0.697773 Mn\n0.598887 0.598887 0.197773 Mn\n0.401113 0.401113 0.802227 Mn\n0.081771 0.581771 0.163541 Mn\n0.418229 0.918229 0.836459 Mn\n0.668229 0.668229 0.336459 Mn\n0.331771 0.331771 0.663541 Mn\n0.017300 0.517301 0.034601 Mn\n0.482700 0.982699 0.965399 Mn\n0.732699 0.732699 0.465399 Mn\n0.267300 0.267300 0.534601 Mn\n0.948869 0.448869 0.897737 Mn\n0.551131 0.051131 0.102263 Mn\n0.801131 0.801131 0.602263 Mn\n0.198869 0.198869 0.397737 Mn\n0.883645 0.383645 0.767288 Mn\n0.616355 0.116355 0.232712 Mn\n0.866355 0.866355 0.732712 Mn\n0.133645 0.133645 0.267288 Mn\n0.816258 0.316258 0.632515 Mn\n0.683742 0.183742 0.367485 Mn\n0.933742 0.933742 0.867485 Mn\n0.066258 0.066258 0.132515 Mn\n0.750000 0.250000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.375000 0.778366 0.250000 Si\n0.528366 0.625000 0.750000 Si\n0.221634 0.125000 0.750000 Si\n0.875000 0.471634 0.250000 Si\n0.643184 0.201131 0.708777 Si\n0.065593 0.507646 0.708777 Si\n0.257646 0.315593 0.208777 Si\n0.798869 0.934407 0.291223 Si\n0.492354 0.356816 0.291223 Si\n0.106816 0.742354 0.791223 Si\n0.684407 0.048869 0.791223 Si\n0.951131 0.893184 0.208777 Si\n0.991717 0.019585 0.670622 Si\n0.678905 0.651038 0.670622 Si\n0.401038 0.928905 0.170622 Si\n0.980415 0.321095 0.329378 Si\n0.348962 0.008283 0.329378 Si\n0.758283 0.598962 0.829378 Si\n0.071095 0.230415 0.829378 Si\n0.769585 0.241717 0.170622 Si\n0.484646 0.979838 0.633960 Si\n0.149314 0.654121 0.633960 Si\n0.404121 0.399314 0.133960 Si\n0.020162 0.850686 0.366040 Si\n0.345879 0.515354 0.366040 Si\n0.265354 0.595879 0.866040 Si\n0.600686 0.270162 0.866040 Si\n0.729838 0.734646 0.133960 Si\n0.123032 0.140098 0.597530 Si\n0.474500 0.457432 0.597530 Si\n0.664059 0.240548 0.020802 Si\n0.219745 0.335941 0.979198 Si\n0.759452 0.643257 0.979198 Si\n0.393257 0.009452 0.479198 Si\n0.085941 0.469745 0.479198 Si\n0.356743 0.780255 0.020802 Si\n0.530255 0.606743 0.520802 Si\n0.990548 0.914059 0.520802 Si\n0.832417 0.875558 0.060384 Si\n0.815174 0.167583 0.939616 Si\n0.124442 0.772033 0.939616 Si\n0.522033 0.374442 0.439616 Si\n0.917583 0.065174 0.439616 Si\n0.227967 0.184826 0.060384 Si\n0.934826 0.477967 0.560384 Si\n0.625558 0.082417 0.560384 Si\n0.890098 0.373032 0.097530 Si\n0.275500 0.109902 0.902470 Si\n0.626968 0.792568 0.902470 Si\n0.542568 0.876968 0.402470 Si\n0.859902 0.525500 0.402470 Si\n0.207432 0.724500 0.097530 Si\n",
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"elements": [
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],
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"density": 5.248503923023209,
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"volume": 983.5051687720231,
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"formula_full": "Mn30 Si52",
"formula_reduced": "Mn15Si26",
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"spacegroup": 122
},
{
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{
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}