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{
"id": "mp-1175157",
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"structure_string": "Li7 Mn2 Co3 O12\n1.0\n2.877101 0.000000 0.000000\n0.000000 5.828015 0.000000\n0.000000 2.869350 12.845778\nLi Mn Co O\n7 2 3 12\ndirect\n0.000000 0.155169 0.686951 Li\n0.500000 0.989709 0.511336 Li\n0.000000 0.829304 0.335714 Li\n0.500000 0.670405 0.160361 Li\n0.000000 0.516619 0.980268 Li\n0.500000 0.332630 0.831049 Li\n0.500000 0.842361 0.832410 Li\n0.000000 0.000237 0.992105 Mn\n0.000000 0.337573 0.329341 Mn\n0.000000 0.662717 0.686979 Co\n0.500000 0.499491 0.505484 Co\n0.500000 0.159949 0.162847 Co\n0.000000 0.720311 0.496739 O\n0.500000 0.561593 0.326280 O\n0.000000 0.397283 0.179277 O\n0.500000 0.229116 0.001780 O\n0.000000 0.078918 0.850405 O\n0.500000 0.899832 0.664673 O\n0.000000 0.588772 0.825831 O\n0.500000 0.433762 0.663757 O\n0.000000 0.282321 0.484634 O\n0.500000 0.106938 0.334022 O\n0.000000 0.931428 0.157243 O\n0.500000 0.773563 0.000514 O\n",
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{
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"structure_string": "Ba3 Na7 Ti3 Nb7 O30\n1.0\n4.017855 0.000000 0.000000\n0.000000 8.035280 0.000000\n0.000000 0.000713 20.105365\nBa Na Ti Nb O\n3 7 3 7 30\ndirect\n0.000000 0.501272 0.996102 Ba\n0.000000 0.505086 0.801490 Ba\n0.000000 0.995074 0.801485 Ba\n0.000000 0.999282 0.997199 Na\n0.000000 0.504452 0.600497 Na\n0.000000 0.995530 0.600514 Na\n0.000000 0.501652 0.400292 Na\n0.000000 0.500993 0.201099 Na\n0.000000 0.998359 0.400277 Na\n0.000000 0.998968 0.201175 Na\n0.500000 0.755956 0.900003 Ti\n0.500000 0.750071 0.697134 Ti\n0.500000 0.242930 0.902202 Ti\n0.500000 0.249915 0.697045 Nb\n0.500000 0.750005 0.503205 Nb\n0.500000 0.250000 0.299664 Nb\n0.500000 0.749996 0.301977 Nb\n0.500000 0.249993 0.498631 Nb\n0.500000 0.753642 0.101114 Nb\n0.500000 0.246445 0.100853 Nb\n0.500000 0.749815 0.000909 O\n0.500000 0.750935 0.800412 O\n0.500000 0.249997 0.000674 O\n0.500000 0.499792 0.900852 O\n0.500000 0.249260 0.799585 O\n0.500000 0.249986 0.598978 O\n0.500000 0.750002 0.599807 O\n0.500000 0.749959 0.399538 O\n0.500000 0.500756 0.699352 O\n0.500000 0.000588 0.900159 O\n0.500000 0.499920 0.499663 O\n0.500000 0.250026 0.399901 O\n0.500000 0.249552 0.200133 O\n0.500000 0.999257 0.699367 O\n0.500000 0.750468 0.199875 O\n0.500000 0.499197 0.299501 O\n0.500000 0.000070 0.499660 O\n0.500000 0.499146 0.100201 O\n0.500000 0.000796 0.299545 O\n0.500000 0.000829 0.100679 O\n0.000000 0.751242 0.900673 O\n0.000000 0.750082 0.699276 O\n0.000000 0.750001 0.499368 O\n0.000000 0.248862 0.900407 O\n0.000000 0.749972 0.299284 O\n0.000000 0.750191 0.100399 O\n0.000000 0.249955 0.699446 O\n0.000000 0.249990 0.500099 O\n0.000000 0.250021 0.299834 O\n0.000000 0.249709 0.100466 O\n",
"nsites": 50,
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"elements": [
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"Ti",
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],
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"density": 4.724658668504699,
"density_atomic": 0.07703050908624784,
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"volume_molar": 7.817864416886122,
"formula_full": "Ba3 Na7 Ti3 Nb7 O30",
"formula_reduced": "Ba3Na7Ti3Nb7O30",
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"energy": -407.97215381,
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"spacegroup": 6
},
{
"id": "mp-1229297",
"created_at": "2022-09-04T14:42:59.165848Z",
"structure_string": "Ce12 Al12 Pd8 Pt4\n1.0\n0.000000 -4.444347 0.000000\n-7.211220 0.000000 -0.027491\n-0.088186 0.000000 -23.374864\nCe Al Pd Pt\n12 12 8 4\ndirect\n0.750000 0.469533 0.060266 Ce\n0.750000 0.468448 0.393280 Ce\n0.750000 0.469172 0.726636 Ce\n0.750000 0.968564 0.106696 Ce\n0.750000 0.966892 0.440012 Ce\n0.750000 0.967722 0.773755 Ce\n0.250000 0.528040 0.274361 Ce\n0.250000 0.527633 0.607726 Ce\n0.250000 0.527457 0.940881 Ce\n0.250000 0.028584 0.226034 Ce\n0.250000 0.032221 0.559563 Ce\n0.250000 0.031877 0.892603 Ce\n0.750000 0.352392 0.190395 Al\n0.750000 0.349922 0.523153 Al\n0.750000 0.349479 0.856412 Al\n0.750000 0.852649 0.309609 Al\n0.750000 0.854369 0.643598 Al\n0.750000 0.854287 0.976543 Al\n0.250000 0.649151 0.144911 Al\n0.250000 0.647477 0.477758 Al\n0.250000 0.648390 0.810988 Al\n0.250000 0.149723 0.021944 Al\n0.250000 0.149169 0.355245 Al\n0.250000 0.149188 0.688975 Al\n0.750000 0.713255 0.537005 Pd\n0.750000 0.713319 0.870224 Pd\n0.250000 0.785043 0.037007 Pd\n0.250000 0.784720 0.370280 Pd\n0.250000 0.785318 0.703758 Pd\n0.250000 0.285462 0.129458 Pd\n0.250000 0.285341 0.462646 Pd\n0.250000 0.285274 0.795992 Pd\n0.750000 0.216838 0.296412 Pt\n0.750000 0.218210 0.629437 Pt\n0.750000 0.218529 0.962536 Pt\n0.750000 0.716355 0.203902 Pt\n",
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"nelements": 4,
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"Pd",
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],
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"density": 8.061519354661693,
"density_atomic": 0.04805548328059127,
"volume": 749.1340746653096,
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"formula_full": "Ce12 Al12 Pd8 Pt4",
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"energy": -211.9073454,
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"updated_at": "2021-11-28T01:36:01.811000Z",
"spacegroup": 6
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{
"id": "mp-775137",
"created_at": "2022-09-04T14:42:59.656899Z",
"structure_string": "Co1 Cu3 P4 O16\n1.0\n5.985618 0.000000 0.000000\n0.000000 5.133344 0.000000\n0.000000 0.510643 9.985224\nCo Cu P O\n1 3 4 16\ndirect\n0.000000 0.064686 0.707299 Co\n0.500000 0.876931 0.310356 Cu\n0.500000 0.645038 0.808365 Cu\n0.000000 0.369223 0.189009 Cu\n0.000000 0.919619 0.395483 P\n0.000000 0.566035 0.892331 P\n0.500000 0.445668 0.111451 P\n0.500000 0.076839 0.602932 P\n0.000000 0.864829 0.547535 O\n0.199877 0.779077 0.329319 O\n0.800123 0.779077 0.329319 O\n0.500000 0.776565 0.634062 O\n0.500000 0.738746 0.138731 O\n0.193172 0.734403 0.822078 O\n0.806828 0.734403 0.822078 O\n0.000000 0.611214 0.044576 O\n0.500000 0.420049 0.957279 O\n0.697951 0.286785 0.175165 O\n0.302049 0.286785 0.175165 O\n0.000000 0.277187 0.868260 O\n0.000000 0.218165 0.363746 O\n0.708187 0.208754 0.663813 O\n0.291813 0.208754 0.663813 O\n0.500000 0.111168 0.447832 O\n",
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"density": 3.406808651017563,
"density_atomic": 0.07822472848247997,
"volume": 306.80835159914034,
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"formula_full": "Co1 Cu3 P4 O16",
"formula_reduced": "CoCu3(PO4)4",
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{
"id": "mp-1224382",
"created_at": "2022-09-04T14:43:00.316944Z",
"structure_string": "La12 Ni28 P20\n1.0\n3.962220 0.000000 0.000000\n0.000000 16.632582 0.000000\n0.000000 8.286961 14.421921\nLa Ni P\n12 28 20\ndirect\n0.500000 0.647371 0.119663 La\n0.500000 0.232841 0.647079 La\n0.500000 0.120808 0.235962 La\n0.000000 0.355515 0.878787 La\n0.000000 0.764893 0.354389 La\n0.000000 0.879701 0.766341 La\n0.500000 0.441971 0.382717 La\n0.500000 0.175465 0.442204 La\n0.500000 0.383642 0.174657 La\n0.000000 0.558222 0.616907 La\n0.000000 0.825147 0.557978 La\n0.000000 0.616736 0.825250 La\n0.500000 0.565041 0.987332 Ni\n0.500000 0.446925 0.565613 Ni\n0.500000 0.986940 0.447120 Ni\n0.000000 0.434757 0.012951 Ni\n0.000000 0.551158 0.435663 Ni\n0.000000 0.013589 0.552842 Ni\n0.500000 0.828611 0.933211 Ni\n0.500000 0.238782 0.827569 Ni\n0.500000 0.926156 0.246377 Ni\n0.000000 0.173892 0.074498 Ni\n0.000000 0.752566 0.175241 Ni\n0.000000 0.073966 0.750982 Ni\n0.500000 0.775162 0.717671 Ni\n0.500000 0.506656 0.775426 Ni\n0.500000 0.717032 0.507806 Ni\n0.000000 0.224974 0.282923 Ni\n0.000000 0.493293 0.224710 Ni\n0.000000 0.282440 0.492898 Ni\n0.500000 0.659050 0.297277 Ni\n0.500000 0.042932 0.660129 Ni\n0.500000 0.299447 0.041998 Ni\n0.000000 0.346793 0.696860 Ni\n0.000000 0.957891 0.342794 Ni\n0.000000 0.697639 0.956198 Ni\n0.500000 0.057601 0.088866 Ni\n0.000000 0.149892 0.942249 Ni\n0.000000 0.909202 0.150676 Ni\n0.000000 0.938948 0.904009 Ni\n0.500000 0.666368 0.667096 P\n0.000000 0.333470 0.333274 P\n0.500000 0.931130 0.607866 P\n0.500000 0.461278 0.931162 P\n0.500000 0.607373 0.461379 P\n0.000000 0.069211 0.393275 P\n0.000000 0.539318 0.069089 P\n0.000000 0.391506 0.538638 P\n0.500000 0.984482 0.820039 P\n0.500000 0.200884 0.979536 P\n0.500000 0.818487 0.195744 P\n0.000000 0.020104 0.181807 P\n0.000000 0.796631 0.017041 P\n0.000000 0.186539 0.796777 P\n0.500000 0.722689 0.875784 P\n0.500000 0.401799 0.722890 P\n0.500000 0.874207 0.402850 P\n0.000000 0.277886 0.125348 P\n0.000000 0.597076 0.278309 P\n0.000000 0.125918 0.596271 P\n",
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"volume": 950.4327029745457,
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"formula_full": "La12 Ni28 P20",
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"energy": -384.52795523,
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"spacegroup": 6
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{
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"created_at": "2022-09-04T14:43:01.445978Z",
"structure_string": "Ca1 Yb3 Mn4 O12\n1.0\n7.522663 0.000000 0.000000\n0.000000 5.251838 0.000000\n0.000000 0.000035 5.364315\nCa Yb Mn O\n1 3 4 12\ndirect\n0.500000 0.991487 0.547196 Ca\n0.500000 0.511021 0.052728 Yb\n0.000000 0.011165 0.445602 Yb\n0.000000 0.488751 0.947268 Yb\n0.751270 0.499937 0.500007 Mn\n0.249119 0.999861 0.999347 Mn\n0.248730 0.499937 0.500007 Mn\n0.750881 0.999861 0.999347 Mn\n0.288747 0.699054 0.799524 O\n0.711005 0.796903 0.295688 O\n0.792290 0.297215 0.203970 O\n0.205745 0.203190 0.704598 O\n0.207710 0.297215 0.203970 O\n0.794255 0.203190 0.704598 O\n0.711253 0.699054 0.799524 O\n0.288995 0.796903 0.295688 O\n0.500000 0.080561 0.981926 O\n0.500000 0.423946 0.479118 O\n0.000000 0.918531 0.019925 O\n0.000000 0.582215 0.519967 O\n",
"nsites": 20,
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"formula_full": "Ca1 Yb3 Mn4 O12",
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"spacegroup": 6
},
{
"id": "mp-1100648",
"created_at": "2022-09-04T14:43:01.078751Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n2.875544 0.000000 0.000000\n0.000000 5.884916 0.000000\n0.000000 0.044819 17.112702\nLi Mn Co O\n9 2 5 16\ndirect\n0.500000 0.750260 0.870212 Li\n0.500000 0.247093 0.617719 Li\n0.500000 0.756327 0.383463 Li\n0.000000 0.993996 0.746178 Li\n0.000000 0.500202 0.503993 Li\n0.000000 0.002093 0.257068 Li\n0.500000 0.245645 0.125676 Li\n0.000000 0.501898 0.994241 Li\n0.000000 0.999279 0.499927 Li\n0.000000 0.998832 0.998770 Mn\n0.000000 0.496589 0.252958 Mn\n0.000000 0.510891 0.747391 Co\n0.500000 0.758184 0.611590 Co\n0.500000 0.237733 0.390510 Co\n0.500000 0.752393 0.128763 Co\n0.500000 0.248908 0.868315 Co\n0.500000 0.768988 0.002634 O\n0.500000 0.269848 0.751490 O\n0.500000 0.747836 0.506112 O\n0.000000 0.014538 0.872427 O\n0.000000 0.526840 0.627660 O\n0.000000 0.018926 0.373316 O\n0.500000 0.277975 0.245720 O\n0.000000 0.526295 0.135012 O\n0.500000 0.732948 0.749860 O\n0.500000 0.255841 0.493948 O\n0.500000 0.719555 0.253329 O\n0.000000 0.974859 0.625454 O\n0.000000 0.477317 0.363537 O\n0.000000 0.973907 0.128877 O\n0.500000 0.228336 0.000388 O\n0.000000 0.485666 0.873460 O\n",
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"density": 4.145810065452287,
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"volume": 289.5868741904258,
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"formula_full": "Li9 Mn2 Co5 O16",
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"energy": -207.61737052,
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"spacegroup": 6
},
{
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"structure_string": "Li9 Mn2 Co5 O16\n1.0\n2.905135 0.000000 0.000000\n0.000000 5.149675 0.000000\n0.000000 1.482094 19.296643\nLi Mn Co O\n9 2 5 16\ndirect\n0.500000 0.503497 0.996014 Li\n0.000000 0.616023 0.124915 Li\n0.500000 0.743278 0.246712 Li\n0.000000 0.870652 0.368435 Li\n0.500000 0.008841 0.502918 Li\n0.000000 0.387045 0.875682 Li\n0.500000 0.241431 0.752737 Li\n0.000000 0.144115 0.632821 Li\n0.500000 0.863749 0.875580 Li\n0.000000 0.987786 0.995870 Mn\n0.000000 0.514364 0.500825 Mn\n0.500000 0.122201 0.124392 Co\n0.000000 0.242521 0.249656 Co\n0.500000 0.369515 0.373362 Co\n0.500000 0.653632 0.631201 Co\n0.000000 0.745971 0.758844 Co\n0.500000 0.162228 0.944823 O\n0.000000 0.279908 0.062847 O\n0.500000 0.414945 0.188697 O\n0.000000 0.541931 0.314498 O\n0.500000 0.675077 0.444669 O\n0.000000 0.028431 0.804968 O\n0.500000 0.933231 0.683609 O\n0.000000 0.793324 0.560333 O\n0.500000 0.833888 0.056049 O\n0.000000 0.945282 0.183738 O\n0.500000 0.068191 0.311892 O\n0.000000 0.225381 0.440852 O\n0.500000 0.352777 0.556308 O\n0.000000 0.707272 0.942942 O\n0.500000 0.556801 0.809042 O\n0.000000 0.466711 0.684768 O\n",
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