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{
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{
"id": "mp-1033042",
"created_at": "2022-09-04T14:46:30.492495Z",
"structure_string": "Rb1 Mg6 Al1 O8\n1.0\n8.679286 0.000000 0.000000\n0.000000 4.539786 0.000000\n-0.000000 -0.000000 4.539786\nRb Mg Al O\n1 6 1 8\ndirect\n-0.000000 0.500000 0.500000 Rb\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.250857 0.000000 0.500000 Mg\n0.749143 -0.000000 0.500000 Mg\n0.250857 0.500000 0.000000 Mg\n0.749143 0.500000 -0.000000 Mg\n-0.000000 0.000000 0.000000 Al\n0.221838 0.000000 0.000000 O\n0.778162 -0.000000 -0.000000 O\n0.281635 0.500000 0.500000 O\n0.718365 0.500000 0.500000 O\n-0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n-0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
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"formula_full": "Rb1 Mg6 Al1 O8",
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"spacegroup": 123
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{
"id": "mp-1021504",
"created_at": "2022-09-04T14:46:42.228685Z",
"structure_string": "Ba4 Nb2 Fe2 O12\n1.0\n-4.107862 -4.107606 -0.000054\n-0.000065 4.107617 -4.107913\n4.107972 -8.215375 -4.107989\nBa Nb Fe O\n4 2 2 12\ndirect\n0.624998 0.374994 0.124993 Ba\n0.125000 0.874998 0.624991 Ba\n0.874993 0.125003 0.375012 Ba\n0.375006 0.625004 0.874998 Ba\n0.249996 0.750004 0.250017 Nb\n0.750014 0.249999 0.749984 Nb\n0.500012 0.499992 0.499995 Fe\n0.000009 0.000012 0.000000 Fe\n0.126395 0.379163 0.126381 O\n0.626397 0.879173 0.626389 O\n0.373609 0.626392 0.373620 O\n0.873615 0.126390 0.873630 O\n0.620833 0.873601 0.126380 O\n0.120822 0.373601 0.626390 O\n0.373594 0.120823 0.373612 O\n0.873602 0.620834 0.873621 O\n0.126386 0.873612 0.126373 O\n0.626385 0.373610 0.626380 O\n0.879173 0.626398 0.373613 O\n0.379160 0.126397 0.873623 O\n",
"nsites": 20,
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"density": 6.221341093607607,
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"formula_full": "Ba4 Nb2 Fe2 O12",
"formula_reduced": "Ba2NbFeO6",
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"updated_at": "2021-11-28T01:37:44.137000Z",
"spacegroup": 225
},
{
"id": "mp-757204",
"created_at": "2022-09-04T14:46:41.941048Z",
"structure_string": "Li4 Mn4 P4 O16\n1.0\n-0.000012 0.000588 4.824588\n7.710389 -0.000068 -0.000020\n-0.000078 8.667901 0.001061\nLi Mn P O\n4 4 4 16\ndirect\n0.037209 0.141107 0.023504 Li\n0.537224 0.358887 0.523513 Li\n0.037389 0.641210 0.476453 Li\n0.537350 0.858789 0.976434 Li\n0.977243 0.529389 0.822044 Mn\n0.477390 0.970626 0.321970 Mn\n0.977160 0.029419 0.678360 Mn\n0.477181 0.470606 0.178405 Mn\n0.550256 0.245330 0.859324 P\n0.050313 0.254647 0.359299 P\n0.550349 0.745243 0.640620 P\n0.050375 0.754764 0.140638 P\n0.662103 0.087738 0.947232 O\n0.162132 0.412247 0.447209 O\n0.661896 0.587917 0.552223 O\n0.161889 0.912085 0.052232 O\n0.131195 0.086951 0.451352 O\n0.631089 0.413038 0.951390 O\n0.131379 0.586804 0.048941 O\n0.631398 0.913199 0.548927 O\n0.228898 0.239990 0.833108 O\n0.728948 0.259955 0.333112 O\n0.228997 0.739980 0.666913 O\n0.729024 0.760040 0.166938 O\n0.704823 0.256166 0.701768 O\n0.204879 0.243859 0.201742 O\n0.704932 0.755671 0.798170 O\n0.204979 0.744341 0.298178 O\n",
"nsites": 28,
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"elements": [
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"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 3.231054482314892,
"density_atomic": 0.08683755236744399,
"volume": 322.4411471378297,
"volume_molar": 6.934949910285293,
"formula_full": "Li4 Mn4 P4 O16",
"formula_reduced": "LiMnPO4",
"formula_anonymous": "ABCD4",
"energy": -216.739326,
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"spacegroup": 33
},
{
"id": "mp-765474",
"created_at": "2022-09-04T14:46:42.397512Z",
"structure_string": "Li4 Ni6 P8 O28\n1.0\n-2.760210 6.410052 0.160633\n-4.702271 1.456051 7.201440\n6.326015 1.718054 6.912527\nLi Ni P O\n4 6 8 28\ndirect\n0.005108 0.009896 0.678349 Li\n0.005028 0.509905 0.178425 Li\n0.995015 0.490007 0.821681 Li\n0.994992 0.989940 0.321574 Li\n0.999713 0.500220 0.499976 Ni\n0.487542 0.328077 0.998293 Ni\n0.512415 0.672029 0.001633 Ni\n0.000139 0.999864 0.999892 Ni\n0.487604 0.828259 0.498283 Ni\n0.512656 0.172026 0.501879 Ni\n0.719939 0.856476 0.796386 P\n0.719956 0.356478 0.296377 P\n0.280078 0.643501 0.703607 P\n0.280034 0.143525 0.203616 P\n0.296412 0.151222 0.786697 P\n0.296421 0.651214 0.286720 P\n0.703583 0.348776 0.713338 P\n0.703503 0.848759 0.213282 P\n0.267479 0.235048 0.616119 O\n0.267495 0.735036 0.116122 O\n0.732514 0.264922 0.883905 O\n0.732485 0.764949 0.383883 O\n0.655063 0.913430 0.624249 O\n0.655053 0.413390 0.124243 O\n0.344961 0.586590 0.875748 O\n0.344941 0.086665 0.375740 O\n0.288714 0.779799 0.368888 O\n0.288629 0.279814 0.868854 O\n0.711275 0.720165 0.131109 O\n0.711427 0.220143 0.631182 O\n0.915590 0.878559 0.849546 O\n0.915549 0.378613 0.349568 O\n0.084439 0.621430 0.650450 O\n0.084446 0.121374 0.150432 O\n0.529018 0.989177 0.849762 O\n0.529023 0.489158 0.349771 O\n0.470974 0.510792 0.650232 O\n0.470952 0.010820 0.150226 O\n0.268070 0.828626 0.633779 O\n0.268042 0.328635 0.133759 O\n0.731942 0.671367 0.866208 O\n0.731958 0.171364 0.366221 O\n0.852262 0.436737 0.671107 O\n0.852192 0.936678 0.170986 O\n0.147685 0.063263 0.828943 O\n0.147684 0.563281 0.328959 O\n",
"nsites": 46,
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"elements": [
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"Ni",
"P",
"O"
],
"chemical_system": "Li-Ni-O-P",
"density": 3.54435643777926,
"density_atomic": 0.0912758499993641,
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"volume_molar": 6.597737254752441,
"formula_full": "Li4 Ni6 P8 O28",
"formula_reduced": "Li2Ni3(P2O7)2",
"formula_anonymous": "A2B3C4D14",
"energy": -331.98145514,
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"spacegroup": 2
},
{
"id": "mp-9270",
"created_at": "2022-09-04T14:46:35.737486Z",
"structure_string": "Sb4 Ir4 S4\n1.0\n6.098477 0.000000 0.000000\n0.000000 6.111584 0.000000\n0.000000 0.000000 6.111689\nSb Ir S\n4 4 4\ndirect\n0.633963 0.379659 0.382267 Sb\n0.366037 0.620341 0.882267 Sb\n0.633963 0.120341 0.882267 Sb\n0.366037 0.879659 0.382267 Sb\n0.766987 0.511014 0.999149 Ir\n0.233013 0.488986 0.499149 Ir\n0.766987 0.988986 0.499149 Ir\n0.233013 0.011014 0.999149 Ir\n0.126242 0.118149 0.620784 S\n0.873758 0.881851 0.120784 S\n0.126242 0.381851 0.120784 S\n0.873758 0.618149 0.620784 S\n",
"nsites": 12,
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"elements": [
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"Ir",
"S"
],
"chemical_system": "Ir-S-Sb",
"density": 10.090239626614167,
"density_atomic": 0.052679885697053584,
"volume": 227.7909270534193,
"volume_molar": 11.431575221388192,
"formula_full": "Sb4 Ir4 S4",
"formula_reduced": "SbIrS",
"formula_anonymous": "ABC",
"energy": -76.94105582,
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"updated_at": "2021-11-28T01:37:39.531000Z",
"spacegroup": 29
},
{
"id": "mp-1520014",
"created_at": "2022-09-04T14:46:42.184085Z",
"structure_string": "Na1 Pr1 In1 Sb1 O6\n1.0\n0.000000 -4.072861 -4.072861\n4.072861 -0.000000 -4.072861\n4.072861 -4.072861 0.000000\nNa Pr In Sb O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 Pr\n0.000000 0.000000 -0.000000 In\n0.500000 0.500000 0.500000 Sb\n0.741645 0.258355 0.258355 O\n0.258355 0.741645 0.741645 O\n0.741645 0.258355 0.741645 O\n0.258355 0.741645 0.258355 O\n0.741645 0.741645 0.258355 O\n0.258355 0.258355 0.741645 O\n",
"nsites": 10,
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],
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"formula_full": "Na1 Pr1 In1 Sb1 O6",
"formula_reduced": "NaPrInSbO6",
"formula_anonymous": "ABCDE6",
"energy": -65.54548867,
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},
{
"id": "mp-1193798",
"created_at": "2022-09-04T14:46:30.754861Z",
"structure_string": "La6 Fe2 W2 S6 O12\n1.0\n0.000015 -0.000015 -5.609285\n-9.532366 0.000014 0.000025\n-4.766196 8.255188 0.000034\nLa Fe W S O\n6 2 2 6 12\ndirect\n0.250031 0.911245 0.680667 La\n0.250003 0.408069 0.911238 La\n0.250038 0.680685 0.408076 La\n0.749961 0.088740 0.319326 La\n0.749987 0.591933 0.088769 La\n0.749985 0.319327 0.591940 La\n0.999992 0.000003 0.000000 Fe\n0.499992 0.999999 0.999997 Fe\n0.249990 0.333339 0.333328 W\n0.750029 0.666658 0.666679 W\n0.750001 0.816563 0.229356 S\n0.750002 0.954079 0.816566 S\n0.750001 0.229346 0.954088 S\n0.250001 0.183433 0.770651 S\n0.249997 0.045916 0.183434 S\n0.249999 0.770652 0.045920 S\n0.524168 0.838861 0.526977 O\n0.524169 0.634150 0.838870 O\n0.524171 0.526974 0.634151 O\n0.024174 0.161136 0.473014 O\n0.024161 0.365860 0.161121 O\n0.024170 0.473031 0.365847 O\n0.475826 0.161130 0.473017 O\n0.475830 0.365859 0.161124 O\n0.475837 0.473028 0.365845 O\n0.975826 0.838864 0.526981 O\n0.975826 0.634139 0.838875 O\n0.975833 0.526980 0.634144 O\n",
"nsites": 28,
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"elements": [
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"W",
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],
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"volume": 441.4025271580872,
"volume_molar": 9.493529108449014,
"formula_full": "La6 Fe2 W2 S6 O12",
"formula_reduced": "La3FeW(SO2)3",
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"spacegroup": 176
},
{
"id": "mp-775486",
"created_at": "2022-09-04T14:46:52.205252Z",
"structure_string": "Li12 Sb8 P12 O48\n1.0\n9.204215 0.000000 0.000000\n0.000000 9.168161 0.000000\n0.000000 9.149704 13.027527\nLi Sb P O\n12 8 12 48\ndirect\n0.105393 0.215273 0.700945 Li\n0.722647 0.174833 0.743548 Li\n0.768259 0.610061 0.184102 Li\n0.268259 0.389939 0.315898 Li\n0.222647 0.825167 0.756452 Li\n0.605393 0.784727 0.799055 Li\n0.394607 0.215273 0.200945 Li\n0.777353 0.174833 0.243548 Li\n0.731741 0.610061 0.684102 Li\n0.231741 0.389939 0.815898 Li\n0.277353 0.825167 0.256452 Li\n0.894607 0.784727 0.299055 Li\n0.453670 0.662342 0.098621 Sb\n0.040575 0.844447 0.905196 Sb\n0.540575 0.155553 0.594804 Sb\n0.953670 0.337658 0.401379 Sb\n0.046330 0.662342 0.598621 Sb\n0.459425 0.844447 0.405196 Sb\n0.959425 0.155553 0.094804 Sb\n0.546330 0.337658 0.901379 Sb\n0.399424 0.063383 0.836541 P\n0.087929 0.740034 0.165229 P\n0.587929 0.259966 0.334771 P\n0.899424 0.936617 0.663459 P\n0.100576 0.063383 0.336541 P\n0.412071 0.740034 0.665229 P\n0.912071 0.259966 0.834771 P\n0.600576 0.936617 0.163459 P\n0.239575 0.455055 0.491263 P\n0.739575 0.544945 0.008737 P\n0.260425 0.455055 0.991263 P\n0.760425 0.544945 0.508737 P\n0.868566 0.560612 0.430021 O\n0.713545 0.351246 0.590598 O\n0.903041 0.095132 0.827942 O\n0.598389 0.760603 0.167551 O\n0.374012 0.337632 0.551309 O\n0.253594 0.055629 0.791892 O\n0.170315 0.378133 0.433672 O\n0.413913 0.902286 0.950715 O\n0.059457 0.800258 0.054493 O\n0.235077 0.643826 0.208495 O\n0.958129 0.623797 0.235130 O\n0.530019 0.062045 0.774662 O\n0.030019 0.937955 0.725338 O\n0.458129 0.376203 0.264870 O\n0.735077 0.356174 0.291505 O\n0.559457 0.199742 0.445507 O\n0.913913 0.097714 0.549285 O\n0.670315 0.621867 0.066328 O\n0.753594 0.944371 0.708108 O\n0.874012 0.662368 0.948691 O\n0.098389 0.239397 0.332449 O\n0.403041 0.904868 0.672058 O\n0.213545 0.648754 0.909402 O\n0.368566 0.439388 0.069979 O\n0.631434 0.560612 0.930021 O\n0.786455 0.351246 0.090598 O\n0.596959 0.095132 0.327942 O\n0.901611 0.760603 0.667551 O\n0.125988 0.337632 0.051309 O\n0.246406 0.055629 0.291892 O\n0.329685 0.378133 0.933672 O\n0.086087 0.902286 0.450715 O\n0.440543 0.800258 0.554493 O\n0.264923 0.643826 0.708495 O\n0.541871 0.623797 0.735130 O\n0.969981 0.062045 0.274662 O\n0.469981 0.937955 0.225338 O\n0.041871 0.376203 0.764870 O\n0.764923 0.356174 0.791505 O\n0.940543 0.199742 0.945507 O\n0.586087 0.097714 0.049285 O\n0.829685 0.621867 0.566328 O\n0.746406 0.944371 0.208108 O\n0.625988 0.662368 0.448691 O\n0.401611 0.239397 0.832449 O\n0.096959 0.904868 0.172058 O\n0.286455 0.648754 0.409402 O\n0.131434 0.439388 0.569979 O\n",
"nsites": 80,
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"elements": [
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],
"chemical_system": "Li-O-P-Sb",
"density": 3.3185914456698398,
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"volume": 1099.3373108340318,
"volume_molar": 8.275455035703017,
"formula_full": "Li12 Sb8 P12 O48",
"formula_reduced": "Li3Sb2(PO4)3",
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"energy": -555.39720752,
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},
{
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