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{
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{
"id": "mp-1212278",
"created_at": "2022-09-04T14:42:27.193584Z",
"structure_string": "K6 Mo8 O32 F2\n1.0\n7.996922 0.000000 0.000000\n-2.688510 10.206429 0.000000\n-1.689136 -3.267881 10.229910\nK Mo O F\n6 8 32 2\ndirect\n0.379452 0.001968 0.666951 K\n0.620548 0.998032 0.333049 K\n0.651882 0.352555 0.032000 K\n0.348118 0.647445 0.968000 K\n0.184010 0.614040 0.355891 K\n0.815990 0.385960 0.644109 K\n0.356527 0.256040 0.324047 Mo\n0.643473 0.743960 0.675952 Mo\n0.229231 0.020914 0.013387 Mo\n0.770769 0.979086 0.986613 Mo\n0.095899 0.292805 0.004928 Mo\n0.904101 0.707195 0.995072 Mo\n0.099441 0.935707 0.286170 Mo\n0.900559 0.064293 0.713830 Mo\n0.212461 0.218537 0.126561 O\n0.787539 0.781463 0.873439 O\n0.837570 0.161110 0.064021 O\n0.162430 0.838890 0.935979 O\n0.715698 0.630062 0.045412 O\n0.284302 0.369938 0.954588 O\n0.138641 0.134760 0.343086 O\n0.861359 0.865240 0.656914 O\n0.100187 0.771064 0.676734 O\n0.899813 0.228936 0.323266 O\n0.566225 0.667234 0.292410 O\n0.433775 0.332766 0.707590 O\n0.321175 0.411782 0.389668 O\n0.678825 0.588218 0.610332 O\n0.405221 0.089109 0.948768 O\n0.594779 0.910891 0.051232 O\n0.082433 0.757800 0.157688 O\n0.917567 0.242200 0.842312 O\n0.324186 0.034418 0.188957 O\n0.675814 0.965582 0.811043 O\n0.051891 0.431762 0.107029 O\n0.948109 0.568238 0.892971 O\n0.309501 0.370696 0.665311 O\n0.690499 0.629304 0.334689 O\n0.733571 0.082341 0.599202 O\n0.266429 0.917659 0.400798 O\n0.505257 0.233506 0.447574 O\n0.494743 0.766494 0.552426 O\n0.036470 0.063741 0.907362 O\n0.963530 0.936259 0.092638 O\n0.094264 0.109083 0.660226 O\n0.905736 0.890917 0.339774 O\n0.553482 0.319539 0.242188 F\n0.446518 0.680461 0.757812 F\n",
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"formula_full": "K6 Mo8 O32 F2",
"formula_reduced": "K3Mo4O16F",
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"spacegroup": 2
},
{
"id": "mp-504264",
"created_at": "2022-09-04T14:42:44.566382Z",
"structure_string": "Li4 Cu4 P4 O16\n1.0\n9.253731 0.000000 0.000000\n0.000000 4.874579 0.000000\n0.000000 4.102240 6.408510\nLi Cu P O\n4 4 4 16\ndirect\n0.351401 0.344548 0.681432 Li\n0.851401 0.655452 0.818568 Li\n0.148599 0.344548 0.181432 Li\n0.648599 0.655452 0.318568 Li\n0.000000 0.500000 0.500000 Cu\n0.500000 0.000000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.000000 Cu\n0.174358 0.854056 0.681321 P\n0.674358 0.145944 0.818679 P\n0.325642 0.854056 0.181321 P\n0.825642 0.145944 0.318679 P\n0.118692 0.176414 0.489300 O\n0.595302 0.231436 0.614068 O\n0.153941 0.553501 0.663256 O\n0.339979 0.904141 0.700139 O\n0.839979 0.095859 0.799861 O\n0.653941 0.446499 0.836744 O\n0.095302 0.768564 0.885932 O\n0.381308 0.176414 0.989300 O\n0.618692 0.823586 0.010700 O\n0.904698 0.231436 0.114068 O\n0.346059 0.553501 0.163256 O\n0.160021 0.904141 0.200139 O\n0.660021 0.095859 0.299861 O\n0.846059 0.446499 0.336744 O\n0.404698 0.768564 0.385932 O\n0.881308 0.823586 0.510700 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
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"P",
"O"
],
"chemical_system": "Cu-Li-O-P",
"density": 3.8017780523686664,
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"volume": 289.0753433914577,
"volume_molar": 6.217330029102479,
"formula_full": "Li4 Cu4 P4 O16",
"formula_reduced": "LiCuPO4",
"formula_anonymous": "ABCD4",
"energy": -186.36573867,
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"updated_at": "2021-11-28T01:35:57.331000Z",
"spacegroup": 14
},
{
"id": "mp-1219591",
"created_at": "2022-09-04T14:42:38.037409Z",
"structure_string": "Rb2 Co2 Ni2 F12\n1.0\n-3.650880 3.687788 5.117757\n3.650880 -3.687788 5.117757\n3.650880 3.687788 -5.117757\nRb Co Ni F\n2 2 2 12\ndirect\n0.370395 0.620395 0.750000 Rb\n0.629605 0.379605 0.250000 Rb\n0.000000 0.000000 0.000000 Co\n0.500000 0.000000 0.500000 Co\n0.000000 0.000000 0.500000 Ni\n0.000000 0.500000 0.000000 Ni\n0.319411 0.069411 0.250000 F\n0.919384 0.669384 0.250000 F\n0.331574 0.687351 0.263074 F\n0.924277 0.068500 0.236926 F\n0.331574 0.068500 0.644223 F\n0.924277 0.687351 0.855777 F\n0.680589 0.930589 0.750000 F\n0.080616 0.330616 0.750000 F\n0.668426 0.312649 0.736926 F\n0.075723 0.931500 0.763074 F\n0.668426 0.931500 0.355777 F\n0.075723 0.312649 0.144223 F\n",
"nsites": 18,
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"elements": [
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],
"chemical_system": "Co-F-Ni-Rb",
"density": 3.8207742560768274,
"density_atomic": 0.06530844563923427,
"volume": 275.6151953061709,
"volume_molar": 9.221075009603625,
"formula_full": "Rb2 Co2 Ni2 F12",
"formula_reduced": "RbCoNiF6",
"formula_anonymous": "ABCD6",
"energy": -94.92263895,
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"updated_at": "2021-11-28T01:36:01.256000Z",
"spacegroup": 74
},
{
"id": "mp-1031408",
"created_at": "2022-09-04T14:42:41.899596Z",
"structure_string": "Mg6 Ti1 Nb1 O8\n1.0\n8.681784 0.000000 0.000000\n-0.000000 4.335039 -0.000000\n-0.000000 0.000000 4.335039\nMg Ti Nb O\n6 1 1 8\ndirect\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.248950 0.000000 0.500000 Mg\n0.751050 0.000000 0.500000 Mg\n0.248950 0.500000 0.000000 Mg\n0.751050 0.500000 -0.000000 Mg\n0.000000 0.000000 -0.000000 Ti\n0.500000 0.000000 -0.000000 Nb\n0.239866 -0.000000 -0.000000 O\n0.760134 0.000000 0.000000 O\n0.249608 0.500000 0.500000 O\n0.750392 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 -0.000000 O\n0.500000 0.500000 -0.000000 O\n",
"nsites": 16,
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"elements": [
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"O"
],
"chemical_system": "Mg-Nb-O-Ti",
"density": 4.219703279259952,
"density_atomic": 0.09806747383232715,
"volume": 163.15297391422894,
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"formula_full": "Mg6 Ti1 Nb1 O8",
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"formula_anonymous": "ABC6D8",
"energy": -109.29222212,
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"updated_at": "2021-11-28T01:35:57.223000Z",
"spacegroup": 123
},
{
"id": "mp-1249661",
"created_at": "2022-09-04T14:42:38.094048Z",
"structure_string": "Li12 Mn12 Si12 O48\n1.0\n18.897464 0.000076 0.003901\n0.000033 8.120718 0.000023\n0.001146 0.000016 5.550146\nLi Mn Si O\n12 12 12 48\ndirect\n0.082966 0.575887 0.007284 Li\n0.083641 0.078900 0.500398 Li\n0.249579 0.921955 0.017427 Li\n0.250415 0.421949 0.517487 Li\n0.416367 0.578905 0.000463 Li\n0.417027 0.075887 0.507338 Li\n0.582962 0.924082 0.007339 Li\n0.583637 0.421087 0.500408 Li\n0.749576 0.578071 0.017426 Li\n0.750412 0.078068 0.517481 Li\n0.916365 0.921083 0.000377 Li\n0.917029 0.424116 0.507344 Li\n0.999535 0.249035 0.990494 Mn\n0.000430 0.750917 0.490592 Mn\n0.166935 0.750113 0.510213 Mn\n0.166765 0.249984 0.016949 Mn\n0.333222 0.749930 0.516773 Mn\n0.333048 0.250065 0.010408 Mn\n0.499542 0.250921 0.990521 Mn\n0.500460 0.749036 0.490658 Mn\n0.666910 0.749940 0.510164 Mn\n0.666734 0.250236 0.016790 Mn\n0.833223 0.750094 0.516755 Mn\n0.833062 0.249901 0.010342 Mn\n0.083260 0.903845 0.994747 Si\n0.083622 0.404582 0.504141 Si\n0.249790 0.596185 0.018273 Si\n0.250225 0.096189 0.518330 Si\n0.416390 0.904556 0.004214 Si\n0.416732 0.403818 0.494798 Si\n0.583252 0.596151 0.994794 Si\n0.583600 0.095385 0.504154 Si\n0.749786 0.903840 0.018239 Si\n0.750226 0.403841 0.518292 Si\n0.916390 0.595440 0.004149 Si\n0.916756 0.096155 0.494726 Si\n0.988424 0.983747 0.491692 O\n0.011579 0.016177 0.991673 O\n0.012315 0.517947 0.496058 O\n0.081029 0.277250 0.739877 O\n0.085770 0.277797 0.266537 O\n0.083614 0.773700 0.224173 O\n0.083145 0.781157 0.749643 O\n0.154488 0.017207 0.006208 O\n0.155161 0.516995 0.515069 O\n0.178403 0.483029 0.015883 O\n0.178760 0.983351 0.507824 O\n0.250972 0.226599 0.289407 O\n0.249385 0.219675 0.763420 O\n0.249097 0.726619 0.789310 O\n0.250584 0.719703 0.263389 O\n0.321242 0.483296 0.007870 O\n0.321602 0.982992 0.515932 O\n0.344835 0.016980 0.015120 O\n0.345515 0.517189 0.506209 O\n0.416909 0.281119 0.249695 O\n0.416363 0.273681 0.724253 O\n0.414286 0.777767 0.766652 O\n0.418938 0.777240 0.240014 O\n0.487686 0.017983 0.996116 O\n0.488425 0.516186 0.491779 O\n0.511577 0.483803 0.991727 O\n0.512303 0.981983 0.496158 O\n0.581030 0.222737 0.739906 O\n0.585744 0.222185 0.266530 O\n0.583601 0.726249 0.224246 O\n0.583125 0.718818 0.749733 O\n0.654478 0.482806 0.006226 O\n0.655157 0.982995 0.515039 O\n0.678397 0.016995 0.015876 O\n0.678753 0.516681 0.507810 O\n0.749385 0.280358 0.763405 O\n0.750965 0.273418 0.289378 O\n0.750599 0.780319 0.263323 O\n0.749081 0.773418 0.789257 O\n0.821240 0.016725 0.007806 O\n0.821592 0.517019 0.515915 O\n0.844829 0.483024 0.015065 O\n0.845514 0.982803 0.506194 O\n0.916915 0.218876 0.249641 O\n0.916381 0.226305 0.724200 O\n0.914297 0.722198 0.766519 O\n0.918948 0.722752 0.239900 O\n0.987688 0.481998 0.996049 O\n",
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"elements": [
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"O"
],
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"volume": 851.7307861058849,
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"formula_full": "Li12 Mn12 Si12 O48",
"formula_reduced": "LiMnSiO4",
"formula_anonymous": "ABCD4",
"energy": -654.98854006,
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"spacegroup": 33
},
{
"id": "mp-772168",
"created_at": "2022-09-04T14:42:38.094689Z",
"structure_string": "Li4 Fe3 Ni5 O16\n1.0\n5.740767 -0.006770 -0.006455\n-2.876254 4.982347 0.000152\n-0.006306 -0.003368 9.496800\nLi Fe Ni O\n4 3 5 16\ndirect\n0.340616 0.670313 0.887982 Li\n0.996631 0.998347 0.996129 Li\n0.992269 0.996109 0.499429 Li\n0.667041 0.333510 0.391959 Li\n0.170223 0.831773 0.214408 Fe\n0.170232 0.338485 0.214402 Fe\n0.337384 0.168682 0.716077 Fe\n0.330327 0.665180 0.494288 Ni\n0.660395 0.830222 0.213723 Ni\n0.671470 0.335773 0.988116 Ni\n0.830497 0.661455 0.715303 Ni\n0.830482 0.169041 0.715304 Ni\n0.156045 0.840687 0.607809 O\n0.032361 0.516176 0.333512 O\n0.350529 0.675294 0.099081 O\n0.977996 0.989017 0.315174 O\n0.993137 0.996534 0.808543 O\n0.156081 0.315321 0.607818 O\n0.486305 0.964282 0.333384 O\n0.486344 0.522074 0.333391 O\n0.323593 0.161831 0.104343 O\n0.681674 0.840870 0.608011 O\n0.521858 0.484966 0.829810 O\n0.521787 0.036913 0.829795 O\n0.671597 0.335849 0.612913 O\n0.838037 0.683408 0.104081 O\n0.967089 0.483518 0.828976 O\n0.838001 0.154669 0.104077 O\n",
"nsites": 28,
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],
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"volume": 271.44697144498997,
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"formula_full": "Li4 Fe3 Ni5 O16",
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"formula_anonymous": "A3B4C5D16",
"energy": -177.43835867,
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"spacegroup": 8
},
{
"id": "mp-1403741",
"created_at": "2022-09-04T14:42:38.535581Z",
"structure_string": "La2 Mg1 Sb1 O6\n1.0\n4.974259 -2.920639 0.000000\n4.974259 2.920639 0.000000\n3.259404 0.000000 4.759167\nLa Mg Sb O\n2 1 1 6\ndirect\n0.750628 0.750628 0.750628 La\n0.249372 0.249372 0.249372 La\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Sb\n0.749226 0.345647 0.158497 O\n0.158497 0.749226 0.345647 O\n0.345647 0.158497 0.749226 O\n0.250774 0.654353 0.841503 O\n0.654353 0.841503 0.250774 O\n0.841503 0.250774 0.654353 O\n",
"nsites": 10,
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],
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"spacegroup": 148
},
{
"id": "mp-757317",
"created_at": "2022-09-04T14:42:24.205035Z",
"structure_string": "Li6 Cr2 P4 O16\n1.0\n5.343212 0.000000 0.000000\n0.000000 6.722330 0.000000\n0.000000 0.884376 8.465238\nLi Cr P O\n6 2 4 16\ndirect\n0.750000 0.673055 0.994208 Li\n0.250000 0.578993 0.305047 Li\n0.750000 0.263554 0.366692 Li\n0.250000 0.736446 0.633308 Li\n0.750000 0.421007 0.694953 Li\n0.250000 0.326945 0.005792 Li\n0.250000 0.021184 0.246443 Cr\n0.750000 0.978816 0.753557 Cr\n0.750000 0.216270 0.060557 P\n0.750000 0.747300 0.401818 P\n0.250000 0.252700 0.598182 P\n0.250000 0.783730 0.939443 P\n0.750000 0.024003 0.979059 O\n0.250000 0.597161 0.058134 O\n0.519296 0.225054 0.174899 O\n0.980704 0.225054 0.174899 O\n0.507537 0.807509 0.305697 O\n0.992463 0.807509 0.305697 O\n0.750000 0.519299 0.437505 O\n0.250000 0.143166 0.448159 O\n0.750000 0.856834 0.551841 O\n0.250000 0.480701 0.562495 O\n0.007537 0.192491 0.694303 O\n0.492463 0.192491 0.694303 O\n0.019296 0.774946 0.825101 O\n0.480704 0.774946 0.825101 O\n0.750000 0.402839 0.941866 O\n0.250000 0.975997 0.020941 O\n",
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],
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"formula_full": "Li6 Cr2 P4 O16",
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