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{
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"elements": [
"Ba",
"Mo",
"N"
],
"chemical_system": "Ba-Mo-N",
"density": 5.297195739479795,
"density_atomic": 0.04525306546094334,
"volume": 3182.104870316076,
"volume_molar": 13.307696834808995,
"formula_full": "Ba54 Mo18 N72",
"formula_reduced": "Ba3MoN4",
"formula_anonymous": "AB3C4",
"energy": -1045.07886819,
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"updated_at": "2021-11-28T01:38:40.531000Z",
"spacegroup": 159
},
{
"id": "mp-1195283",
"created_at": "2022-09-04T14:41:00.784611Z",
"structure_string": "Cd4 B40 H24 O76\n1.0\n7.890302 0.000000 0.000000\n0.000000 19.307928 0.000000\n-7.683023 0.000000 9.903028\nCd B H O\n4 40 24 76\ndirect\n0.918773 0.230812 0.971946 Cd\n0.918773 0.269188 0.471946 Cd\n0.081227 0.769188 0.028054 Cd\n0.081227 0.730812 0.528054 Cd\n0.515072 0.214452 0.969617 B\n0.515072 0.285548 0.469617 B\n0.484928 0.785548 0.030383 B\n0.484928 0.714452 0.530383 B\n0.795223 0.262126 0.195448 B\n0.795223 0.237874 0.695448 B\n0.204777 0.737874 0.804552 B\n0.204777 0.762126 0.304552 B\n0.434735 0.314173 0.081514 B\n0.434735 0.185827 0.581514 B\n0.565265 0.685827 0.918486 B\n0.565265 0.814173 0.418486 B\n0.221749 0.407856 0.917384 B\n0.221749 0.092144 0.417384 B\n0.778251 0.592144 0.082616 B\n0.778251 0.907856 0.582616 B\n0.163628 0.288762 0.824422 B\n0.163628 0.211238 0.324422 B\n0.836372 0.711238 0.175578 B\n0.836372 0.788762 0.675578 B\n0.333072 0.230222 0.728566 B\n0.333072 0.269778 0.228566 B\n0.666928 0.769778 0.271434 B\n0.666928 0.730222 0.771434 B\n0.007537 0.513024 0.782710 B\n0.007537 0.986976 0.282710 B\n0.992463 0.486976 0.217290 B\n0.992463 0.013024 0.717290 B\n0.481944 0.120216 0.095166 B\n0.481944 0.379784 0.595166 B\n0.518056 0.879784 0.904834 B\n0.518056 0.620216 0.404834 B\n0.470472 0.020597 0.208536 B\n0.470472 0.479403 0.708536 B\n0.529528 0.979403 0.791464 B\n0.529528 0.520597 0.291464 B\n0.689491 0.118190 0.337386 B\n0.689491 0.381810 0.837386 B\n0.310509 0.881810 0.662614 B\n0.310509 0.618190 0.162614 B\n0.861991 0.605155 0.719779 H\n0.861991 0.894845 0.219779 H\n0.138009 0.394845 0.280221 H\n0.138009 0.105155 0.780221 H\n0.786935 0.513442 0.579239 H\n0.786935 0.986558 0.079239 H\n0.213065 0.486558 0.420761 H\n0.213065 0.013442 0.920761 H\n0.458304 0.936840 0.294098 H\n0.458304 0.563160 0.794098 H\n0.541696 0.063160 0.705902 H\n0.541696 0.436840 0.205902 H\n0.899061 0.123293 0.543391 H\n0.899061 0.376707 0.043391 H\n0.100939 0.876707 0.456609 H\n0.100939 0.623293 0.956609 H\n0.976629 0.104566 0.088794 H\n0.976629 0.395434 0.588794 H\n0.023371 0.895434 0.911206 H\n0.023371 0.604566 0.411206 H\n0.841608 0.088361 0.933460 H\n0.841608 0.411639 0.433460 H\n0.158392 0.911639 0.066540 H\n0.158392 0.588361 0.566540 H\n0.736825 0.226766 0.082587 O\n0.736825 0.273234 0.582587 O\n0.263175 0.773234 0.917413 O\n0.263175 0.726766 0.417413 O\n0.380387 0.275090 0.956793 O\n0.380387 0.224910 0.456793 O\n0.619613 0.724910 0.043207 O\n0.619613 0.775090 0.543207 O\n0.511185 0.209963 0.852026 O\n0.511185 0.290037 0.352026 O\n0.488815 0.790037 0.147974 O\n0.488815 0.709963 0.647974 O\n0.997703 0.253939 0.317129 O\n0.997703 0.246061 0.817129 O\n0.002297 0.746061 0.682871 O\n0.002297 0.753939 0.182871 O\n0.659657 0.306466 0.194555 O\n0.659657 0.193534 0.694555 O\n0.340343 0.693534 0.805445 O\n0.340343 0.806466 0.305445 O\n0.294499 0.282969 0.108675 O\n0.294499 0.217031 0.608675 O\n0.705501 0.717031 0.891325 O\n0.705501 0.782969 0.391325 O\n0.384212 0.387743 0.047637 O\n0.384212 0.112257 0.547637 O\n0.615788 0.612257 0.952363 O\n0.615788 0.887743 0.452363 O\n0.118550 0.362200 0.812109 O\n0.118550 0.137800 0.312109 O\n0.881450 0.637800 0.187891 O\n0.881450 0.862200 0.687891 O\n0.169272 0.265936 0.714855 O\n0.169272 0.234064 0.214855 O\n0.830728 0.734064 0.285145 O\n0.830728 0.765936 0.785145 O\n0.162244 0.477168 0.896537 O\n0.162244 0.022832 0.396537 O\n0.837756 0.522832 0.103463 O\n0.837756 0.977168 0.603463 O\n0.973845 0.581102 0.803796 O\n0.973845 0.918898 0.303796 O\n0.026155 0.418898 0.196204 O\n0.026155 0.081102 0.696204 O\n0.891230 0.483707 0.656667 O\n0.891230 0.016293 0.156667 O\n0.108770 0.516293 0.343333 O\n0.108770 0.983707 0.843333 O\n0.425987 0.149183 0.980286 O\n0.425987 0.350817 0.480286 O\n0.574013 0.850817 0.019714 O\n0.574013 0.649183 0.519714 O\n0.610818 0.153990 0.220077 O\n0.610818 0.346010 0.720077 O\n0.389182 0.846010 0.779923 O\n0.389182 0.653990 0.279923 O\n0.408182 0.053217 0.090301 O\n0.408182 0.446783 0.590301 O\n0.591818 0.946783 0.909699 O\n0.591818 0.553217 0.409699 O\n0.385433 0.958376 0.203036 O\n0.385433 0.541624 0.703036 O\n0.614567 0.041624 0.796964 O\n0.614567 0.458376 0.296964 O\n0.621373 0.052090 0.332203 O\n0.621373 0.447910 0.832203 O\n0.378627 0.947910 0.667797 O\n0.378627 0.552090 0.167797 O\n0.835842 0.150702 0.458619 O\n0.835842 0.349298 0.958619 O\n0.164158 0.849298 0.541381 O\n0.164158 0.650702 0.041381 O\n0.965301 0.115903 0.008231 O\n0.965301 0.384097 0.508231 O\n0.034699 0.884097 0.991769 O\n0.034699 0.615903 0.491769 O\n",
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"elements": [
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"density": 2.335845051278736,
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"updated_at": "2021-11-28T01:35:09.886000Z",
"spacegroup": 14
},
{
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"created_at": "2022-09-04T14:39:35.269644Z",
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{
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"elements": [
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"formula_full": "K8 Ca8 P24 H32 O88",
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"updated_at": "2021-11-28T01:36:21.185000Z",
"spacegroup": 14
},
{
"id": "mp-1247609",
"created_at": "2022-09-04T14:48:03.573163Z",
"structure_string": "Ca32 Mn28 Al4 O82\n1.0\n10.927740 -0.001025 -0.198429\n0.002126 15.414254 -0.015243\n-0.192233 -0.009081 10.949759\nCa Mn Al O\n32 28 4 82\ndirect\n0.991129 0.118901 0.528561 Ca\n0.013185 0.116239 0.984386 Ca\n0.008566 0.611481 0.509169 Ca\n0.996795 0.609894 0.015393 Ca\n0.534540 0.130666 0.501054 Ca\n0.531289 0.122192 0.992740 Ca\n0.536209 0.630921 0.474013 Ca\n0.547226 0.631259 0.977928 Ca\n0.505226 0.356400 0.997308 Ca\n0.508759 0.358348 0.484638 Ca\n0.503968 0.890324 0.983617 Ca\n0.487133 0.886931 0.505103 Ca\n0.964496 0.380040 0.002851 Ca\n0.957467 0.389729 0.520900 Ca\n0.976703 0.880805 0.987834 Ca\n0.958446 0.868697 0.528954 Ca\n0.239115 0.376959 0.257881 Ca\n0.227520 0.389208 0.769032 Ca\n0.256571 0.892224 0.259463 Ca\n0.243319 0.891693 0.763650 Ca\n0.735562 0.366143 0.245369 Ca\n0.747190 0.360514 0.754559 Ca\n0.752076 0.883876 0.249791 Ca\n0.728192 0.884145 0.756527 Ca\n0.275814 0.133264 0.228101 Ca\n0.263271 0.120239 0.757564 Ca\n0.227872 0.618161 0.246492 Ca\n0.227237 0.615378 0.739003 Ca\n0.736694 0.127276 0.246172 Ca\n0.767728 0.117280 0.758964 Ca\n0.785605 0.622097 0.255688 Ca\n0.777598 0.622988 0.753720 Ca\n0.024659 0.988314 0.255556 Mn\n0.997843 0.997133 0.751321 Mn\n0.994950 0.492530 0.263531 Mn\n0.991515 0.497748 0.757608 Mn\n0.488455 0.004959 0.746102 Mn\n0.508230 0.490593 0.228841 Mn\n0.508617 0.487646 0.726475 Mn\n0.252474 0.002991 0.004159 Mn\n0.239466 0.497133 0.018663 Mn\n0.244356 0.496812 0.515704 Mn\n0.754630 0.000272 0.004843 Mn\n0.732885 0.997238 0.507404 Mn\n0.743970 0.499462 0.997924 Mn\n0.739019 0.501527 0.494328 Mn\n0.241492 0.242007 0.467643 Mn\n0.267539 0.735399 0.955482 Mn\n0.264870 0.748519 0.454826 Mn\n0.762353 0.245460 0.005633 Mn\n0.756460 0.246875 0.500209 Mn\n0.760048 0.750688 0.006575 Mn\n0.749145 0.748452 0.504471 Mn\n0.005065 0.250130 0.764378 Mn\n0.995250 0.754965 0.268488 Mn\n0.991838 0.750593 0.762579 Mn\n0.500385 0.244541 0.246628 Mn\n0.511652 0.244707 0.756297 Mn\n0.519583 0.762067 0.251885 Mn\n0.511221 0.750110 0.746158 Mn\n0.511479 0.999518 0.230635 Al\n0.221158 0.001153 0.518184 Al\n0.275970 0.250887 0.979846 Al\n0.982674 0.264891 0.280111 Al\n0.621902 0.262090 0.117108 O\n0.611580 0.264170 0.612439 O\n0.585088 0.765092 0.093799 O\n0.578876 0.759865 0.580810 O\n0.399070 0.220479 0.386559 O\n0.410096 0.227565 0.895141 O\n0.403098 0.699760 0.339933 O\n0.397592 0.684149 0.849242 O\n0.894627 0.214537 0.392638 O\n0.904278 0.235666 0.909843 O\n0.907927 0.731704 0.427987 O\n0.916549 0.736100 0.925950 O\n0.135923 0.232183 0.298366 O\n0.173023 0.247930 0.828242 O\n0.166856 0.756286 0.289169 O\n0.165474 0.748930 0.804120 O\n0.642331 0.229622 0.363415 O\n0.661859 0.227818 0.861858 O\n0.660757 0.724301 0.345296 O\n0.660337 0.731270 0.856392 O\n0.360866 0.266266 0.138740 O\n0.885270 0.264260 0.147451 O\n0.876275 0.269401 0.631540 O\n0.856117 0.774986 0.157623 O\n0.841238 0.772461 0.657402 O\n0.345286 0.499880 0.169410 O\n0.345330 0.498978 0.668518 O\n0.358120 0.996626 0.150787 O\n0.343280 0.994893 0.635388 O\n0.852056 0.478830 0.153985 O\n0.837478 0.480067 0.647481 O\n0.868930 0.006482 0.188302 O\n0.852018 0.980263 0.644042 O\n0.168402 0.019482 0.356366 O\n0.145953 0.011462 0.853798 O\n0.153722 0.509334 0.364828 O\n0.148336 0.511803 0.868116 O\n0.619618 0.019449 0.367079 O\n0.630756 0.015227 0.853284 O\n0.634365 0.529995 0.338815 O\n0.630101 0.529109 0.835625 O\n0.389450 0.020841 0.896529 O\n0.894040 0.010849 0.893422 O\n0.888990 0.518944 0.401321 O\n0.890359 0.513243 0.897218 O\n0.095984 0.468518 0.126365 O\n0.095343 0.482859 0.620855 O\n0.109198 0.977821 0.102010 O\n0.086092 0.978961 0.599767 O\n0.582769 0.493975 0.075279 O\n0.577444 0.493329 0.568135 O\n0.617819 0.978887 0.114835 O\n0.593260 0.986726 0.615299 O\n0.998902 0.375970 0.316436 O\n0.004169 0.372739 0.787767 O\n0.989040 0.878671 0.320810 O\n0.009704 0.874500 0.779423 O\n0.508325 0.370240 0.279644 O\n0.495637 0.369817 0.782331 O\n0.477169 0.885020 0.286887 O\n0.479965 0.877282 0.769804 O\n0.501826 0.121793 0.210322 O\n0.475924 0.130664 0.702889 O\n0.992966 0.124514 0.734088 O\n0.002920 0.626198 0.227556 O\n0.995697 0.628543 0.721289 O\n0.211351 0.148846 0.029289 O\n0.204997 0.130391 0.546895 O\n0.223468 0.628516 0.033854 O\n0.232013 0.631427 0.529168 O\n0.751701 0.122480 0.036152 O\n0.755370 0.119171 0.537490 O\n0.754292 0.626192 0.041217 O\n0.740427 0.626143 0.541892 O\n0.283367 0.373202 0.483626 O\n0.275580 0.375541 0.977413 O\n0.271653 0.878552 0.478105 O\n0.290151 0.853769 0.979734 O\n0.745396 0.375474 0.460771 O\n0.748531 0.372846 0.970120 O\n0.750928 0.876660 0.462094 O\n0.760977 0.876028 0.971720 O\n",
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"formula_full": "Ca32 Mn28 Al4 O82",
"formula_reduced": "Ca16Mn14Al2O41",
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{
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}