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{
"id": "mp-697332",
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"structure_string": "La7 Ti27 Al5 Cu24 O96\n1.0\n6.090186 -0.004281 -2.156283\n-3.049232 5.288222 -2.157490\n-0.018732 -0.044871 51.696745\nLa Ti Al Cu O\n7 27 5 24 96\ndirect\n0.000525 0.001199 0.875863 La\n0.006735 0.005759 0.750866 La\n0.003432 0.004006 0.625781 La\n0.001394 0.001607 0.500335 La\n0.999742 0.999755 0.374941 La\n0.997670 0.997953 0.249486 La\n0.991238 0.990514 0.122821 La\n0.003148 0.006251 0.940543 Ti\n0.998358 0.502693 0.874944 Ti\n0.522554 0.516339 0.939856 Ti\n0.001317 0.499824 0.751233 Ti\n0.000622 0.000503 0.812817 Ti\n0.001765 0.502582 0.625704 Ti\n0.001981 0.002428 0.688061 Ti\n0.505652 0.503711 0.688489 Ti\n0.006842 0.998278 0.563548 Ti\n0.000011 0.500901 0.500264 Ti\n0.502307 0.505760 0.564000 Ti\n-0.000115 0.499699 0.374935 Ti\n0.000586 0.999614 0.437594 Ti\n0.503389 0.005110 0.500708 Ti\n0.998723 0.999762 0.312224 Ti\n0.500763 0.500402 0.437614 Ti\n0.000019 0.498254 0.249552 Ti\n0.498368 0.498802 0.312204 Ti\n0.499743 0.999546 0.374934 Ti\n0.998421 0.495559 0.123436 Ti\n0.991869 0.999690 0.185974 Ti\n0.496163 0.993663 0.249152 Ti\n0.494745 0.492208 0.185557 Ti\n0.996204 0.992954 0.059265 Ti\n0.473544 0.481917 0.059615 Ti\n0.499560 0.998922 0.999967 Ti\n0.000062 0.500234 0.999863 Ti\n0.502024 0.500275 0.812620 Al\n0.500005 0.996842 0.874918 Al\n0.503032 0.007830 0.750673 Al\n0.503120 0.004230 0.625619 Al\n0.494718 0.993280 0.124032 Al\n0.498419 0.001673 0.937214 Cu\n0.500441 0.000133 0.812518 Cu\n0.501096 0.500165 0.874737 Cu\n0.998091 0.495666 0.937002 Cu\n0.500398 0.000226 0.687514 Cu\n0.499824 0.500144 0.750516 Cu\n0.999755 0.500399 0.812613 Cu\n0.499931 0.499359 0.625198 Cu\n-0.000248 0.499932 0.687583 Cu\n0.501714 0.001153 0.563092 Cu\n0.499937 0.999906 0.437491 Cu\n0.499833 0.500323 0.500098 Cu\n0.002873 0.502458 0.562880 Cu\n0.499774 0.999878 0.312447 Cu\n0.499847 0.499885 0.374968 Cu\n0.000309 0.500016 0.437527 Cu\n0.497924 0.998754 0.186872 Cu\n0.499907 0.499540 0.249850 Cu\n0.999583 0.499701 0.312426 Cu\n0.499472 0.500342 0.124665 Cu\n0.501511 0.998434 0.062845 Cu\n0.997336 0.497293 0.187080 Cu\n0.499960 0.499938 0.999984 Cu\n0.002126 0.504178 0.062873 Cu\n0.178414 0.868046 0.960906 O\n0.132187 0.312107 0.977546 O\n0.174300 0.480146 0.912687 O\n0.179193 0.876138 0.837314 O\n0.305206 0.823917 0.890603 O\n0.508025 0.687223 0.977362 O\n0.304774 0.175193 0.935114 O\n0.127109 0.303338 0.852834 O\n0.686559 0.821443 0.938673 O\n0.182425 0.480135 0.787963 O\n0.481237 0.300306 0.896664 O\n0.308069 0.826123 0.766038 O\n0.181842 0.878705 0.712645 O\n0.688219 0.180362 0.983442 O\n0.518009 0.696282 0.852494 O\n0.821451 0.509218 0.961281 O\n0.123203 0.301022 0.727508 O\n0.308637 0.179585 0.810278 O\n0.871300 0.694557 0.896891 O\n0.690630 0.820279 0.814616 O\n0.176719 0.479014 0.662452 O\n0.183192 0.879670 0.587704 O\n0.480122 0.301364 0.772588 O\n0.301784 0.821304 0.639857 O\n0.690489 0.171534 0.858554 O\n0.817975 0.123733 0.912361 O\n0.518409 0.700726 0.727721 O\n0.818095 0.519824 0.836863 O\n0.300989 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0.352733 O\n0.822243 0.123340 0.537556 O\n0.300312 0.179740 0.309986 O\n0.123236 0.302236 0.228116 O\n0.820119 0.520894 0.462359 O\n0.879577 0.700086 0.397339 O\n0.179421 0.480217 0.163392 O\n0.700476 0.820777 0.315187 O\n0.182063 0.877687 0.087692 O\n0.303486 0.824335 0.140351 O\n0.479732 0.301673 0.272447 O\n0.821345 0.120517 0.412473 O\n0.700353 0.179073 0.359942 O\n0.523138 0.701586 0.228119 O\n0.124827 0.303503 0.103158 O\n0.302821 0.179045 0.185346 O\n0.821998 0.521400 0.337542 O\n0.699344 0.822089 0.190324 O\n0.178747 0.491121 0.038653 O\n0.878034 0.699830 0.272453 O\n0.310124 0.818185 0.016170 O\n0.482453 0.298760 0.147339 O\n0.823218 0.122940 0.287823 O\n0.699128 0.178507 0.234647 O\n0.520833 0.702550 0.103145 O\n0.824879 0.521666 0.212549 O\n0.312109 0.180606 0.061417 O\n0.697419 0.823334 0.065018 O\n0.876839 0.700782 0.147689 O\n0.492407 0.312775 0.022703 O\n0.696591 0.178126 0.110005 O\n0.818263 0.123327 0.162548 O\n0.823770 0.519538 0.087331 O\n0.868282 0.687842 0.022481 O\n0.820685 0.131574 0.039059 O\n",
"nsites": 159,
"nelements": 5,
"elements": [
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"Ti",
"Al",
"Cu",
"O"
],
"chemical_system": "Al-Cu-La-O-Ti",
"density": 5.452012853732166,
"density_atomic": 0.09559968692128466,
"volume": 1663.1853630537325,
"volume_molar": 6.299331047975649,
"formula_full": "La7 Ti27 Al5 Cu24 O96",
"formula_reduced": "La7Ti27Al5(CuO4)24",
"formula_anonymous": "A5B7C24D27E96",
"energy": -1272.4773477,
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"band_gap": 0.0,
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"total_magnetization": 6.5055722,
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"updated_at": "2021-11-28T01:35:30.203000Z",
"spacegroup": 1
},
{
"id": "mp-683950",
"created_at": "2022-09-04T14:41:28.717167Z",
"structure_string": "Ca20 Pr8 Cu48 O82\n1.0\n8.549277 -0.134998 0.000000\n-0.975479 8.494516 0.000000\n0.000000 0.000000 27.968099\nCa Pr Cu O\n20 8 48 82\ndirect\n0.374150 0.132605 0.713536 Ca\n0.140815 0.375956 0.500000 Ca\n0.373960 0.126080 0.569639 Ca\n0.859185 0.624044 0.500000 Ca\n0.126080 0.373960 0.930361 Ca\n0.867395 0.625850 0.213536 Ca\n0.375956 0.140815 0.000000 Ca\n0.374150 0.132605 0.286464 Ca\n0.624044 0.859185 0.000000 Ca\n0.626040 0.873920 0.430361 Ca\n0.625850 0.867395 0.286464 Ca\n0.873920 0.626040 0.930361 Ca\n0.626040 0.873920 0.569639 Ca\n0.126080 0.373960 0.069639 Ca\n0.132605 0.374150 0.213536 Ca\n0.867395 0.625850 0.786464 Ca\n0.625850 0.867395 0.713536 Ca\n0.373960 0.126080 0.430361 Ca\n0.873920 0.626040 0.069639 Ca\n0.132605 0.374150 0.786464 Ca\n0.130505 0.360536 0.357177 Pr\n0.360536 0.130505 0.857177 Pr\n0.869495 0.639464 0.357177 Pr\n0.639464 0.869495 0.142823 Pr\n0.360536 0.130505 0.142823 Pr\n0.639464 0.869495 0.857177 Pr\n0.869495 0.639464 0.642823 Pr\n0.130505 0.360536 0.642823 Pr\n0.669092 0.168776 0.214858 Cu\n0.669092 0.168776 0.785142 Cu\n0.500000 0.500000 0.900144 Cu\n0.672049 0.163917 0.500000 Cu\n0.500000 0.500000 0.799593 Cu\n0.327951 0.836083 0.500000 Cu\n0.000000 0.000000 0.549529 Cu\n0.168776 0.669092 0.285142 Cu\n0.000000 0.000000 0.849631 Cu\n0.831224 0.330908 0.285142 Cu\n0.000000 0.000000 0.650369 Cu\n0.168947 0.667049 0.570137 Cu\n0.330908 0.831224 0.214858 Cu\n0.500000 0.500000 0.700407 Cu\n0.834260 0.335786 0.857092 Cu\n0.831224 0.330908 0.714858 Cu\n0.500000 0.500000 0.599856 Cu\n0.000000 0.000000 0.750000 Cu\n0.000000 0.000000 0.150369 Cu\n0.831053 0.332950 0.429863 Cu\n0.500000 0.500000 0.099856 Cu\n0.332950 0.831053 0.070137 Cu\n0.667049 0.168947 0.929863 Cu\n0.332950 0.831053 0.929863 Cu\n0.330908 0.831224 0.785142 Cu\n0.163917 0.672049 0.000000 Cu\n0.667049 0.168947 0.070137 Cu\n0.000000 0.000000 0.349631 Cu\n0.165740 0.664214 0.857092 Cu\n0.500000 0.500000 0.299593 Cu\n0.834260 0.335786 0.142908 Cu\n0.335786 0.834260 0.642908 Cu\n0.500000 0.500000 0.200407 Cu\n0.000000 0.000000 0.450471 Cu\n0.500000 0.500000 0.500000 Cu\n0.500000 0.500000 0.000000 Cu\n0.664214 0.165740 0.357092 Cu\n0.500000 0.500000 0.400144 Cu\n0.168947 0.667049 0.429863 Cu\n0.664214 0.165740 0.642908 Cu\n0.836083 0.327951 0.000000 Cu\n0.168776 0.669092 0.714858 Cu\n0.831053 0.332950 0.570137 Cu\n0.000000 0.000000 0.250000 Cu\n0.000000 0.000000 0.950471 Cu\n0.335786 0.834260 0.357092 Cu\n0.000000 0.000000 0.049529 Cu\n0.165740 0.664214 0.142908 Cu\n0.336967 0.841363 0.285765 O\n0.338381 0.827403 0.142225 O\n0.362678 0.403280 0.151341 O\n0.335906 0.836919 0.428410 O\n0.500000 0.000000 0.641770 O\n0.158637 0.663034 0.785765 O\n0.663034 0.158637 0.714235 O\n0.895981 0.859864 0.300697 O\n0.163081 0.664094 0.071590 O\n0.102351 0.130306 0.000000 O\n0.500000 0.000000 0.358230 O\n0.664333 0.157837 0.000000 O\n0.114642 0.121852 0.598577 O\n0.403280 0.362678 0.651341 O\n0.663034 0.158637 0.285765 O\n0.000000 0.500000 0.709377 O\n0.163081 0.664094 0.928410 O\n0.617025 0.617025 0.750000 O\n0.335667 0.842163 0.000000 O\n0.000000 0.500000 0.290623 O\n0.393116 0.370043 0.950460 O\n0.370043 0.393116 0.549540 O\n0.878148 0.885358 0.098577 O\n0.885358 0.878148 0.401423 O\n0.859864 0.895981 0.800697 O\n0.382975 0.382975 0.750000 O\n0.836919 0.335906 0.928410 O\n0.500000 0.000000 0.790623 O\n0.000000 0.500000 0.424607 O\n0.172597 0.661619 0.642225 O\n0.121852 0.114642 0.901423 O\n0.842163 0.335667 0.500000 O\n0.500000 0.000000 0.500000 O\n0.596720 0.637322 0.348659 O\n0.836919 0.335906 0.071590 O\n0.859864 0.895981 0.199303 O\n0.172597 0.661619 0.357775 O\n0.664094 0.163081 0.428410 O\n0.000000 0.500000 0.858230 O\n0.000000 0.500000 0.141770 O\n0.393116 0.370043 0.049540 O\n0.336967 0.841363 0.714235 O\n0.841363 0.336967 0.785765 O\n0.661619 0.172597 0.142225 O\n0.121852 0.114642 0.098577 O\n0.000000 0.500000 0.575393 O\n0.841363 0.336967 0.214235 O\n0.885358 0.878148 0.598577 O\n0.606884 0.629957 0.950460 O\n0.157837 0.664333 0.500000 O\n0.606884 0.629957 0.049540 O\n0.637322 0.596720 0.151341 O\n0.897649 0.869694 0.000000 O\n0.370043 0.393116 0.450460 O\n0.130306 0.102351 0.500000 O\n0.000000 0.500000 0.000000 O\n0.403280 0.362678 0.348659 O\n0.500000 0.000000 0.924607 O\n0.335906 0.836919 0.571590 O\n0.878148 0.885358 0.901423 O\n0.104019 0.140136 0.699303 O\n0.596720 0.637322 0.651341 O\n0.500000 0.000000 0.209377 O\n0.338381 0.827403 0.857775 O\n0.661619 0.172597 0.857775 O\n0.114642 0.121852 0.401423 O\n0.140136 0.104019 0.800697 O\n0.158637 0.663034 0.214235 O\n0.895981 0.859864 0.699303 O\n0.382975 0.382975 0.250000 O\n0.637322 0.596720 0.848659 O\n0.827403 0.338381 0.642225 O\n0.362678 0.403280 0.848659 O\n0.869694 0.897649 0.500000 O\n0.500000 0.000000 0.075393 O\n0.140136 0.104019 0.199303 O\n0.104019 0.140136 0.300697 O\n0.617025 0.617025 0.250000 O\n0.629957 0.606884 0.549540 O\n0.664094 0.163081 0.571590 O\n0.629957 0.606884 0.450460 O\n0.827403 0.338381 0.357775 O\n",
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"density": 5.152579023892952,
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"formula_full": "Ca20 Pr8 Cu48 O82",
"formula_reduced": "Ca10Pr4Cu24O41",
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"energy": -974.70001051,
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"updated_at": "2021-11-28T01:35:22.470000Z",
"spacegroup": 66
},
{
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{
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},
{
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{
"id": "mp-1247697",
"created_at": "2022-09-04T14:40:23.860218Z",
"structure_string": "Ca32 Mn28 Al4 O94\n1.0\n10.816324 0.000544 -0.037121\n0.000759 15.080975 0.000675\n-0.036703 0.000474 10.670971\nCa Mn Al O\n32 28 4 94\ndirect\n0.022272 0.125288 0.497333 Ca\n0.020617 0.120370 0.992549 Ca\n0.023966 0.625204 0.494926 Ca\n0.023530 0.625080 0.996344 Ca\n0.525407 0.128390 0.497070 Ca\n0.525017 0.125373 0.995976 Ca\n0.523091 0.624452 0.495432 Ca\n0.521911 0.624963 0.996798 Ca\n0.477551 0.376154 0.005581 Ca\n0.476480 0.374532 0.504510 Ca\n0.476121 0.874305 0.002263 Ca\n0.479466 0.870778 0.506745 Ca\n0.974301 0.378201 0.002125 Ca\n0.978568 0.375387 0.503311 Ca\n0.977062 0.874673 0.005313 Ca\n0.974589 0.874961 0.503816 Ca\n0.234342 0.378396 0.251012 Ca\n0.227544 0.375182 0.747216 Ca\n0.228244 0.875681 0.245971 Ca\n0.229018 0.875937 0.747922 Ca\n0.726284 0.373116 0.243963 Ca\n0.727240 0.374638 0.745702 Ca\n0.729772 0.873748 0.245631 Ca\n0.726762 0.875427 0.744972 Ca\n0.264976 0.128269 0.249368 Ca\n0.270938 0.125935 0.750451 Ca\n0.273120 0.625309 0.254132 Ca\n0.272542 0.625176 0.754396 Ca\n0.770698 0.121884 0.255803 Ca\n0.773045 0.124948 0.754775 Ca\n0.773255 0.624937 0.254684 Ca\n0.772820 0.625209 0.754586 Ca\n0.003824 0.002927 0.249849 Mn\n0.997274 0.998722 0.750965 Mn\n0.000411 0.498280 0.249297 Mn\n0.000064 0.500116 0.749281 Mn\n0.498284 0.000216 0.748092 Mn\n0.500661 0.500511 0.250057 Mn\n0.500160 0.499536 0.749990 Mn\n0.250540 0.002344 0.003386 Mn\n0.249265 0.498134 0.999739 Mn\n0.250376 0.500400 0.500737 Mn\n0.750933 0.999160 0.997459 Mn\n0.747666 0.000216 0.498660 Mn\n0.749536 0.500388 0.999755 Mn\n0.750405 0.499365 0.499677 Mn\n0.249399 0.248055 0.497692 Mn\n0.249814 0.750100 0.000251 Mn\n0.250667 0.752452 0.499059 Mn\n0.752258 0.249619 0.001668 Mn\n0.749393 0.249824 0.502694 Mn\n0.749784 0.750083 0.000030 Mn\n0.750431 0.749596 0.500133 Mn\n0.001462 0.249492 0.752103 Mn\n0.000639 0.750513 0.249939 Mn\n0.000116 0.750283 0.749945 Mn\n0.496512 0.248357 0.249501 Mn\n0.502597 0.249262 0.749034 Mn\n0.499458 0.752924 0.251044 Mn\n0.500030 0.749593 0.750518 Mn\n0.513869 0.998832 0.230036 Al\n0.230198 0.996151 0.513312 Al\n0.269559 0.246525 0.985607 Al\n0.985077 0.249000 0.269557 Al\n0.105196 0.267586 0.603959 O\n0.103844 0.770281 0.102886 O\n0.104466 0.771601 0.602655 O\n0.603958 0.268622 0.104038 O\n0.602982 0.269663 0.601851 O\n0.604180 0.771732 0.103877 O\n0.605355 0.768983 0.604598 O\n0.394944 0.229441 0.396099 O\n0.401696 0.229668 0.890715 O\n0.396254 0.730768 0.397208 O\n0.395869 0.729801 0.897052 O\n0.890492 0.229583 0.402746 O\n0.897573 0.229745 0.898530 O\n0.895811 0.729712 0.396752 O\n0.895878 0.729241 0.896975 O\n0.141189 0.233067 0.349794 O\n0.141515 0.231397 0.865117 O\n0.146473 0.730219 0.352771 O\n0.146431 0.729774 0.852959 O\n0.645658 0.229350 0.352294 O\n0.649146 0.229520 0.852593 O\n0.645778 0.730582 0.353742 O\n0.645764 0.729293 0.853582 O\n0.348985 0.268195 0.142464 O\n0.353231 0.269426 0.646580 O\n0.353603 0.770806 0.147292 O\n0.354444 0.771218 0.647003 O\n0.867277 0.270324 0.141454 O\n0.854013 0.271059 0.649154 O\n0.853968 0.770488 0.146925 O\n0.854344 0.770785 0.647038 O\n0.354961 0.480151 0.146158 O\n0.353840 0.479445 0.647625 O\n0.357457 0.983288 0.151313 O\n0.358178 0.981636 0.634290 O\n0.853323 0.479134 0.146902 O\n0.853876 0.479223 0.646881 O\n0.855325 0.980823 0.147029 O\n0.851135 0.979521 0.646898 O\n0.150435 0.019046 0.357053 O\n0.146028 0.020545 0.853775 O\n0.146361 0.519761 0.353244 O\n0.146088 0.520154 0.852618 O\n0.632491 0.020480 0.358535 O\n0.645624 0.020866 0.850736 O\n0.646287 0.520504 0.352858 O\n0.646078 0.520973 0.853095 O\n0.395019 0.021266 0.896277 O\n0.395627 0.520067 0.396654 O\n0.395264 0.518007 0.897217 O\n0.894622 0.022137 0.395214 O\n0.894986 0.019277 0.895835 O\n0.897261 0.518112 0.396771 O\n0.896657 0.519342 0.897766 O\n0.103832 0.479207 0.102895 O\n0.104164 0.479596 0.603133 O\n0.104959 0.980933 0.103785 O\n0.098363 0.979939 0.609199 O\n0.604305 0.479565 0.103346 O\n0.604049 0.479602 0.602976 O\n0.609580 0.979773 0.097403 O\n0.602449 0.979346 0.601462 O\n0.015093 0.370716 0.276939 O\n0.010120 0.375251 0.788911 O\n0.010191 0.876020 0.289487 O\n0.009924 0.874357 0.791543 O\n0.508125 0.374395 0.288743 O\n0.510199 0.374837 0.789875 O\n0.505871 0.880301 0.288228 O\n0.509261 0.875042 0.788695 O\n0.484402 0.120767 0.222436 O\n0.490435 0.124829 0.708930 O\n0.490586 0.626132 0.211371 O\n0.489520 0.624740 0.710595 O\n0.995935 0.130420 0.211837 O\n0.990671 0.124875 0.711526 O\n0.990340 0.624348 0.211001 O\n0.989768 0.625057 0.709982 O\n0.237514 0.129877 0.036666 O\n0.250698 0.120340 0.527788 O\n0.240449 0.624291 0.039018 O\n0.240772 0.626036 0.539197 O\n0.740602 0.125067 0.040326 O\n0.738760 0.124891 0.541267 O\n0.739920 0.625263 0.039875 O\n0.740805 0.624813 0.539308 O\n0.259788 0.374630 0.462641 O\n0.248240 0.370400 0.970681 O\n0.261850 0.879589 0.462023 O\n0.260024 0.876036 0.962511 O\n0.760112 0.374960 0.460065 O\n0.758902 0.375265 0.960809 O\n0.759355 0.875266 0.459726 O\n0.761587 0.874543 0.958628 O\n",
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{
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{
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"nsites": 156,
"nelements": 3,
"elements": [
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"Na",
"Hg"
],
"chemical_system": "Hg-K-Na",
"density": 6.7926101087928,
"density_atomic": 0.029583910578065486,
"volume": 5273.136544553501,
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"updated_at": "2021-11-28T01:37:40.282000Z",
"spacegroup": 223
},
{
"id": "mp-1212295",
"created_at": "2022-09-04T14:47:24.750334Z",
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"elements": [
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{
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"created_at": "2022-09-04T14:48:07.840017Z",
"structure_string": "Cd36 P24 O96\n1.0\n10.524953 0.000000 0.000000\n0.000000 9.341341 0.000000\n0.000000 5.679758 21.763420\nCd P O\n36 24 96\ndirect\n0.709968 0.880716 0.364755 Cd\n0.294933 0.801550 0.295223 Cd\n0.393972 0.518947 0.584351 Cd\n0.788053 0.509496 0.543316 Cd\n0.205067 0.801550 0.795223 Cd\n0.595663 0.879822 0.560398 Cd\n0.103904 0.787895 0.607232 Cd\n0.211947 0.490504 0.456684 Cd\n0.895878 0.143767 0.577207 Cd\n0.711947 0.509496 0.043316 Cd\n0.290032 0.119284 0.635245 Cd\n0.705067 0.198450 0.704777 Cd\n0.896657 0.802008 0.247470 Cd\n0.603904 0.212105 0.892768 Cd\n0.790032 0.880716 0.864755 Cd\n0.396657 0.197992 0.252530 Cd\n0.103343 0.197992 0.752530 Cd\n0.589976 0.570492 0.217774 Cd\n0.209968 0.119284 0.135245 Cd\n0.288053 0.490504 0.956684 Cd\n0.104122 0.856233 0.422793 Cd\n0.794933 0.198450 0.204777 Cd\n0.089976 0.429508 0.282226 Cd\n0.410024 0.429508 0.782226 Cd\n0.604122 0.143767 0.077207 Cd\n0.395878 0.856233 0.922793 Cd\n0.606028 0.481053 0.415649 Cd\n0.095663 0.120178 0.939602 Cd\n0.603343 0.802008 0.747470 Cd\n0.904337 0.879822 0.060398 Cd\n0.404337 0.120178 0.439602 Cd\n0.893972 0.481053 0.915649 Cd\n0.896096 0.212105 0.392768 Cd\n0.396096 0.787895 0.107232 Cd\n0.910024 0.570492 0.717774 Cd\n0.106028 0.518947 0.084351 Cd\n0.141518 0.470515 0.831156 P\n0.364631 0.781395 0.671060 P\n0.641518 0.529485 0.668844 P\n0.436140 0.758898 0.439873 P\n0.358482 0.470515 0.331156 P\n0.572500 0.928001 0.220391 P\n0.579530 0.571539 0.894663 P\n0.063860 0.758898 0.939873 P\n0.854482 0.872886 0.499162 P\n0.145518 0.127114 0.500838 P\n0.645518 0.872886 0.999162 P\n0.079530 0.428461 0.605337 P\n0.420470 0.428461 0.105337 P\n0.920470 0.571539 0.394663 P\n0.072500 0.071999 0.279609 P\n0.635369 0.218605 0.328940 P\n0.864631 0.218605 0.828940 P\n0.135369 0.781395 0.171060 P\n0.427500 0.071999 0.779609 P\n0.563860 0.241102 0.560127 P\n0.354482 0.127114 0.000838 P\n0.858482 0.529485 0.168844 P\n0.936140 0.241102 0.060127 P\n0.927500 0.928001 0.720391 P\n0.304798 0.693340 0.627786 O\n0.465041 0.622752 0.928597 O\n0.254374 0.875077 0.689222 O\n0.044879 0.958698 0.757853 O\n0.745626 0.124923 0.310778 O\n0.182778 0.140279 0.235697 O\n0.140866 0.040830 0.570664 O\n0.700249 0.632080 0.706783 O\n0.817831 0.497029 0.442227 O\n0.917761 0.322353 0.768877 O\n0.534959 0.377248 0.071403 O\n0.299751 0.367920 0.293217 O\n0.173604 0.825604 0.895605 O\n0.455121 0.958698 0.257853 O\n0.417761 0.677647 0.731123 O\n0.317222 0.140279 0.735697 O\n0.009403 0.182375 0.481902 O\n0.244549 0.252878 0.494196 O\n0.035494 0.545244 0.639519 O\n0.861762 0.709677 0.349238 O\n0.359134 0.040830 0.070664 O\n0.682169 0.497029 0.942227 O\n0.030816 0.892489 0.139593 O\n0.969184 0.107511 0.860407 O\n0.640866 0.959170 0.929336 O\n0.509403 0.817625 0.018098 O\n0.138238 0.290323 0.650762 O\n0.949879 0.411094 0.206450 O\n0.530816 0.107511 0.360407 O\n0.541063 0.821188 0.179126 O\n0.923697 0.623857 0.109579 O\n0.199658 0.028708 0.459455 O\n0.958937 0.821188 0.679126 O\n0.050121 0.588906 0.793550 O\n0.423697 0.376143 0.390421 O\n0.576303 0.623857 0.609579 O\n0.300342 0.028708 0.959455 O\n0.582239 0.322353 0.268877 O\n0.673604 0.174396 0.604395 O\n0.464506 0.545244 0.139519 O\n0.613856 0.082290 0.179474 O\n0.889918 0.392473 0.018615 O\n0.610082 0.392473 0.518615 O\n0.800342 0.971292 0.540545 O\n0.638238 0.709677 0.849238 O\n0.182169 0.502971 0.557773 O\n0.974225 0.130375 0.022041 O\n0.965041 0.377248 0.571403 O\n0.389918 0.607527 0.481385 O\n0.474225 0.869625 0.477959 O\n0.243107 0.555802 0.350369 O\n0.964506 0.454756 0.360481 O\n0.449879 0.588906 0.293550 O\n0.525775 0.130375 0.522041 O\n0.744549 0.747122 0.005804 O\n0.535494 0.454756 0.860481 O\n0.326396 0.825604 0.395605 O\n0.386144 0.917710 0.820526 O\n0.756893 0.444198 0.649631 O\n0.200249 0.367920 0.793217 O\n0.699658 0.971292 0.040545 O\n0.799751 0.632080 0.206783 O\n0.055398 0.277149 0.096126 O\n0.859134 0.959170 0.429336 O\n0.444602 0.277149 0.596126 O\n0.682778 0.859721 0.264303 O\n0.990597 0.817625 0.518098 O\n0.544879 0.041302 0.742147 O\n0.555398 0.722851 0.403874 O\n0.110082 0.607527 0.981385 O\n0.256893 0.555802 0.850369 O\n0.955121 0.041302 0.242147 O\n0.944602 0.722851 0.903874 O\n0.550121 0.411094 0.706450 O\n0.490597 0.182375 0.981902 O\n0.695202 0.306660 0.372214 O\n0.469184 0.892489 0.639593 O\n0.804798 0.306660 0.872214 O\n0.754374 0.124923 0.810778 O\n0.743107 0.444198 0.149631 O\n0.886144 0.082290 0.679474 O\n0.361762 0.290323 0.150762 O\n0.034959 0.622752 0.428597 O\n0.082239 0.677647 0.231123 O\n0.255451 0.252878 0.994196 O\n0.113856 0.917710 0.320526 O\n0.076303 0.376143 0.890421 O\n0.041063 0.178812 0.320874 O\n0.195202 0.693340 0.127786 O\n0.317831 0.502971 0.057773 O\n0.025775 0.869625 0.977959 O\n0.245626 0.875077 0.189222 O\n0.826396 0.174396 0.104395 O\n0.458937 0.178812 0.820874 O\n0.817222 0.859721 0.764303 O\n0.755451 0.747122 0.505804 O\n",
"nsites": 156,
"nelements": 3,
"elements": [
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"P",
"O"
],
"chemical_system": "Cd-O-P",
"density": 4.909408974334761,
"density_atomic": 0.07290680454908186,
"volume": 2139.717972346171,
"volume_molar": 8.260053087288735,
"formula_full": "Cd36 P24 O96",
"formula_reduced": "Cd3(PO4)2",
"formula_anonymous": "A2B3C8",
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"updated_at": "2021-11-28T01:38:31.133000Z",
"spacegroup": 14
},
{
"id": "mp-29281",
"created_at": "2022-09-04T14:40:12.645025Z",
"structure_string": "Th24 P132\n1.0\n10.161343 0.000000 0.000000\n0.000000 15.580740 -7.797118\n0.000000 0.025589 19.142707\nP Th\n132 24\ndirect\n0.107666 0.893558 0.969399 P\n0.607666 0.606442 0.530601 P\n0.892334 0.106442 0.030601 P\n0.392334 0.393558 0.469399 P\n0.118200 0.573949 0.977660 P\n0.618200 0.926051 0.522340 P\n0.881800 0.426051 0.022340 P\n0.381800 0.073949 0.477660 P\n0.115799 0.247074 0.980166 P\n0.615799 0.252926 0.519834 P\n0.884201 0.752926 0.019834 P\n0.384201 0.747074 0.480166 P\n0.098033 0.991294 0.092146 P\n0.598033 0.508706 0.407854 P\n0.901967 0.008706 0.907854 P\n0.401967 0.491294 0.592146 P\n0.104077 0.650889 0.104053 P\n0.604077 0.849111 0.395947 P\n0.895923 0.349111 0.895947 P\n0.395923 0.150889 0.604053 P\n0.102493 0.323227 0.106902 P\n0.602493 0.176773 0.393098 P\n0.897507 0.676773 0.893098 P\n0.397507 0.823227 0.606902 P\n0.390558 0.464954 0.396285 P\n0.890558 0.035046 0.103715 P\n0.609442 0.535046 0.603715 P\n0.109442 0.964954 0.896285 P\n0.392828 0.834546 0.366087 P\n0.892828 0.665454 0.133913 P\n0.607172 0.165454 0.633913 P\n0.107172 0.334546 0.866087 P\n0.392036 0.162725 0.361108 P\n0.892036 0.337275 0.138892 P\n0.607964 0.837275 0.638892 P\n0.107964 0.662725 0.861108 P\n0.599830 0.132102 0.131328 P\n0.099830 0.367898 0.368672 P\n0.400170 0.867898 0.868672 P\n0.900170 0.632102 0.631328 P\n0.595411 0.467624 0.133970 P\n0.095411 0.032376 0.366030 P\n0.404589 0.532376 0.866030 P\n0.904589 0.967624 0.633970 P\n0.595123 0.797709 0.132103 P\n0.095123 0.702291 0.367897 P\n0.404877 0.202291 0.867897 P\n0.904877 0.297709 0.632103 P\n0.610777 0.863343 0.837757 P\n0.110777 0.636657 0.662243 P\n0.389223 0.136657 0.162243 P\n0.889223 0.363343 0.337757 P\n0.618235 0.521848 0.836712 P\n0.118235 0.978152 0.663288 P\n0.381765 0.478152 0.163288 P\n0.881765 0.021848 0.336712 P\n0.617201 0.192122 0.834833 P\n0.117201 0.307878 0.665167 P\n0.382799 0.807878 0.165167 P\n0.882799 0.692122 0.334833 P\n0.601368 0.765968 0.712160 P\n0.101368 0.734032 0.787840 P\n0.398632 0.234032 0.287840 P\n0.898632 0.265968 0.212160 P\n0.616530 0.437732 0.708369 P\n0.116530 0.062268 0.791631 P\n0.383470 0.562268 0.291631 P\n0.883470 0.937732 0.208369 P\n0.604811 0.096414 0.708148 P\n0.104811 0.403586 0.791852 P\n0.395189 0.903586 0.291852 P\n0.895189 0.596414 0.208148 P\n0.395612 0.722762 0.700371 P\n0.895612 0.777238 0.799629 P\n0.604388 0.277238 0.299629 P\n0.104388 0.222762 0.200371 P\n0.417135 0.379513 0.694478 P\n0.917135 0.120487 0.805522 P\n0.582865 0.620487 0.305522 P\n0.082865 0.879513 0.194478 P\n0.401635 0.050184 0.699461 P\n0.901635 0.449816 0.800539 P\n0.598365 0.949816 0.300539 P\n0.098365 0.550184 0.199461 P\n0.406550 0.654802 0.774590 P\n0.906550 0.845198 0.725410 P\n0.593450 0.345198 0.225410 P\n0.093450 0.154802 0.274590 P\n0.402912 0.318520 0.774284 P\n0.902912 0.181480 0.725716 P\n0.597088 0.681480 0.225716 P\n0.097088 0.818520 0.274284 P\n0.421352 0.989107 0.778769 P\n0.921352 0.510893 0.721231 P\n0.578648 0.010893 0.221231 P\n0.078648 0.489107 0.278769 P\n0.393687 0.756557 0.899681 P\n0.893687 0.743443 0.600319 P\n0.606313 0.243443 0.100319 P\n0.106313 0.256557 0.399681 P\n0.397130 0.423422 0.898691 P\n0.897130 0.076578 0.601309 P\n0.602870 0.576578 0.101309 P\n0.102870 0.923422 0.398691 P\n0.398489 0.094422 0.901315 P\n0.898489 0.405578 0.598685 P\n0.601511 0.905578 0.098685 P\n0.101511 0.594422 0.401315 P\n0.603979 0.751360 0.929424 P\n0.103979 0.748640 0.570576 P\n0.396021 0.248640 0.070576 P\n0.896021 0.251360 0.429424 P\n0.607216 0.427919 0.935203 P\n0.107216 0.072081 0.564797 P\n0.392784 0.572081 0.064797 P\n0.892784 0.927919 0.435203 P\n0.609172 0.096558 0.936570 P\n0.109172 0.403442 0.563430 P\n0.390828 0.903442 0.063430 P\n0.890828 0.596558 0.436570 P\n0.396272 0.975023 0.992496 P\n0.896272 0.524977 0.507504 P\n0.603728 0.024977 0.007504 P\n0.103728 0.475023 0.492496 P\n0.397168 0.639046 0.990394 P\n0.897168 0.860954 0.509606 P\n0.602832 0.360954 0.009606 P\n0.102832 0.139046 0.490394 P\n0.397545 0.310742 0.992524 P\n0.897545 0.189258 0.507476 P\n0.602455 0.689258 0.007476 P\n0.102455 0.810742 0.492524 P\n0.688401 0.377265 0.463232 Th\n0.188401 0.122735 0.036768 Th\n0.311599 0.622735 0.536768 Th\n0.811599 0.877265 0.963232 Th\n0.676998 0.057214 0.468365 Th\n0.176998 0.442786 0.031635 Th\n0.323002 0.942786 0.531635 Th\n0.823002 0.557214 0.968365 Th\n0.676425 0.733531 0.472888 Th\n0.176425 0.766469 0.027112 Th\n0.323575 0.266469 0.527112 Th\n0.823575 0.233531 0.972888 Th\n0.799037 0.137247 0.265062 Th\n0.299037 0.362753 0.234938 Th\n0.200963 0.862753 0.734938 Th\n0.700963 0.637247 0.765062 Th\n0.802696 0.821057 0.273367 Th\n0.302696 0.678943 0.226633 Th\n0.197304 0.178943 0.726633 Th\n0.697304 0.321057 0.773367 Th\n0.785645 0.488686 0.278086 Th\n0.285645 0.011314 0.221914 Th\n0.214355 0.511314 0.721914 Th\n0.714355 0.988686 0.778086 Th\n",
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"elements": [
"P",
"Th"
],
"chemical_system": "P-Th",
"density": 5.287843549571522,
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"volume": 3032.724568768408,
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"formula_full": "Th24 P132",
"formula_reduced": "Th2P11",
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"updated_at": "2021-11-28T01:34:52.178000Z",
"spacegroup": 14
}
]
}