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{
"id": "mp-1213163",
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"structure_string": "Dy4 Mo6 O24\n1.0\n5.753059 3.846989 0.000000\n-5.753059 3.846989 0.000000\n0.000000 3.795474 10.775624\nDy Mo O\n4 6 24\ndirect\n0.544072 0.788326 0.908814 Dy\n0.455928 0.211674 0.091186 Dy\n0.211674 0.455928 0.591186 Dy\n0.788326 0.544072 0.408814 Dy\n0.745606 0.961840 0.550858 Mo\n0.254394 0.038160 0.449142 Mo\n0.038160 0.254394 0.949142 Mo\n0.961840 0.745606 0.050858 Mo\n0.631276 0.368724 0.750000 Mo\n0.368724 0.631276 0.250000 Mo\n0.576024 0.158180 0.892338 O\n0.423976 0.841820 0.107662 O\n0.841820 0.423976 0.607662 O\n0.158180 0.576024 0.392338 O\n0.376082 0.293499 0.717424 O\n0.623918 0.706501 0.282576 O\n0.706501 0.623918 0.782576 O\n0.293499 0.376082 0.217424 O\n0.583603 0.683508 0.537918 O\n0.416397 0.316492 0.462082 O\n0.316492 0.416397 0.962082 O\n0.683508 0.583603 0.037918 O\n0.897754 0.975064 0.923265 O\n0.102246 0.024936 0.076735 O\n0.024936 0.102246 0.576735 O\n0.975064 0.897754 0.423265 O\n0.594688 0.949910 0.701009 O\n0.405312 0.050090 0.298991 O\n0.050090 0.405312 0.798991 O\n0.949910 0.594688 0.201009 O\n0.267878 0.831676 0.558839 O\n0.732122 0.168324 0.441161 O\n0.168324 0.732122 0.941161 O\n0.831676 0.267878 0.058839 O\n",
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{
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"structure_string": "Li4 Nb1 V3 Cr2 P6 O24\n1.0\n8.610752 0.000000 0.000000\n3.965444 7.700765 0.000000\n4.132529 2.554134 7.447708\nLi Nb V Cr P O\n4 1 3 2 6 24\ndirect\n0.746732 0.147518 0.351121 Li\n0.295450 0.849200 0.652782 Li\n0.644407 0.294518 0.845194 Li\n0.856888 0.646631 0.300453 Li\n0.849415 0.845107 0.850419 Nb\n0.354976 0.353392 0.352852 V\n0.143824 0.149834 0.146238 V\n0.649086 0.649422 0.650568 V\n0.014486 0.999398 0.995676 Cr\n0.491476 0.504061 0.500956 Cr\n0.059481 0.743119 0.446691 P\n0.441231 0.056407 0.748025 P\n0.751016 0.432383 0.046791 P\n0.246673 0.555554 0.956944 P\n0.557593 0.950703 0.251767 P\n0.932669 0.247084 0.540352 P\n0.469826 0.906025 0.684615 O\n0.687405 0.462401 0.898460 O\n0.910355 0.671605 0.476780 O\n0.065680 0.905701 0.270872 O\n0.005834 0.805430 0.610602 O\n0.249940 0.592676 0.440911 O\n0.253614 0.081714 0.897450 O\n0.459751 0.237047 0.587307 O\n0.170705 0.412670 0.990739 O\n0.606179 0.421818 0.235225 O\n0.098921 0.762685 0.912912 O\n0.402099 0.009382 0.184529 O\n0.601767 0.997530 0.821755 O\n0.901913 0.239591 0.072271 O\n0.404430 0.573671 0.770087 O\n0.819501 0.594809 0.996147 O\n0.561448 0.759536 0.410931 O\n0.757189 0.903079 0.103011 O\n0.744218 0.411458 0.566085 O\n0.939939 0.184797 0.402178 O\n0.900137 0.100938 0.738809 O\n0.101679 0.291821 0.496932 O\n0.295001 0.532177 0.110975 O\n0.557065 0.094104 0.306588 O\n",
"nsites": 40,
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"elements": [
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"V",
"Cr",
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"density_atomic": 0.08099578121445605,
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"volume_molar": 7.435128928573349,
"formula_full": "Li4 Nb1 V3 Cr2 P6 O24",
"formula_reduced": "Li4NbV3Cr2(PO4)6",
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"spacegroup": 1
},
{
"id": "mp-1208698",
"created_at": "2022-09-04T14:48:06.197110Z",
"structure_string": "Sm2 P6 O18\n1.0\n4.285018 -5.610095 0.000000\n4.285018 5.610095 0.000000\n0.000000 0.000000 7.352053\nSm P O\n2 6 18\ndirect\n0.625988 0.625988 0.500000 Sm\n0.374012 0.374012 0.000000 Sm\n0.834419 0.185417 0.954440 P\n0.165581 0.814583 0.454440 P\n0.814583 0.165581 0.545560 P\n0.185417 0.834419 0.045560 P\n0.250850 0.250850 0.500000 P\n0.749150 0.749150 0.000000 P\n0.331002 0.367630 0.669145 O\n0.668998 0.632370 0.169145 O\n0.632370 0.668998 0.830855 O\n0.367630 0.331002 0.330855 O\n0.874871 0.125129 0.750000 O\n0.125129 0.874871 0.250000 O\n0.715273 0.327421 0.536590 O\n0.284727 0.672579 0.036590 O\n0.672579 0.284727 0.963410 O\n0.327421 0.715273 0.463410 O\n0.969643 0.749769 0.956393 O\n0.030357 0.250231 0.456393 O\n0.250231 0.030357 0.543607 O\n0.749769 0.969643 0.043607 O\n0.970697 0.718775 0.537021 O\n0.029303 0.281225 0.037021 O\n0.281225 0.029303 0.962979 O\n0.718775 0.970697 0.462979 O\n",
"nsites": 26,
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"elements": [
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"P",
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"density": 3.6386313609677985,
"density_atomic": 0.07355494193664348,
"volume": 353.47726903781785,
"volume_molar": 8.187268729254342,
"formula_full": "Sm2 P6 O18",
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"formula_anonymous": "AB3C9",
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"updated_at": "2021-11-28T01:38:24.282000Z",
"spacegroup": 20
},
{
"id": "mp-1095829",
"created_at": "2022-09-04T14:48:06.199986Z",
"structure_string": "Na1 Mg2 Tl1\n1.0\n-6.111598 6.123834 8.819410\n6.111598 -6.123834 8.819410\n6.111598 6.123834 -8.819410\nNa Mg Tl\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Na\n0.000000 0.254883 0.254883 Mg\n0.000000 0.745117 0.745117 Mg\n0.000000 0.500000 0.500000 Tl\n",
"nsites": 4,
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"elements": [
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"density": 0.34709936877868136,
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"volume": 1320.3154758596659,
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"formula_full": "Na1 Mg2 Tl1",
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"formula_anonymous": "ABC2",
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"updated_at": "2021-11-28T01:38:31.430000Z",
"spacegroup": 71
},
{
"id": "mp-1280664",
"created_at": "2022-09-04T14:48:06.161838Z",
"structure_string": "Li8 Ti4 Cr4 O16\n1.0\n-2.843378 3.094275 4.234573\n-3.255707 -8.925731 4.198753\n5.963672 -0.158928 0.052396\nLi Ti Cr O\n8 4 4 16\ndirect\n0.508962 0.998669 0.002365 Li\n0.991129 0.501321 0.997623 Li\n0.996255 0.998656 0.489828 Li\n0.503617 0.501358 0.509984 Li\n0.500020 0.998974 0.499117 Li\n0.999931 0.501045 0.501019 Li\n0.250050 0.750002 0.499938 Li\n0.750024 0.249995 0.500115 Li\n0.249999 0.250012 0.000160 Ti\n0.749964 0.749977 0.999785 Ti\n0.008575 0.997280 0.988622 Ti\n0.491399 0.502718 0.011296 Ti\n0.750035 0.250005 0.000107 Cr\n0.250000 0.250005 0.500140 Cr\n0.250086 0.749957 0.999954 Cr\n0.750024 0.749970 0.499866 Cr\n0.369685 0.600239 0.230632 O\n0.889965 0.129866 0.240003 O\n0.629526 0.864272 0.235075 O\n0.118929 0.359284 0.240540 O\n0.381085 0.140724 0.759672 O\n0.870513 0.635733 0.764692 O\n0.609988 0.370144 0.760135 O\n0.130301 0.899798 0.769373 O\n0.358754 0.131140 0.247231 O\n0.855490 0.625197 0.235738 O\n0.389114 0.625314 0.769962 O\n0.883889 0.131105 0.772406 O\n0.616077 0.368940 0.227700 O\n0.110849 0.874722 0.230078 O\n0.644519 0.874689 0.763848 O\n0.141248 0.368890 0.752992 O\n",
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"volume": 305.03877274467476,
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"formula_full": "Li8 Ti4 Cr4 O16",
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"formula_anonymous": "ABC2D4",
"energy": -249.59504812,
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"updated_at": "2021-11-28T01:38:32.096000Z",
"spacegroup": 12
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{
"id": "mp-1227945",
"created_at": "2022-09-04T14:48:06.167527Z",
"structure_string": "Ba1 Fe1 O2 F1\n1.0\n4.054120 0.000000 0.000000\n0.000000 4.054120 0.000000\n0.000000 0.000000 4.217938\nBa Fe O F\n1 1 2 1\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 Fe\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.500000 0.000000 F\n",
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"spacegroup": 123
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{
"id": "mp-1227877",
"created_at": "2022-09-04T14:48:06.172289Z",
"structure_string": "Ca4 Mn5 Al1 Si6 O28\n1.0\n-0.081541 6.029709 0.028704\n0.190286 0.040811 8.714366\n9.830918 -0.150039 -3.312500\nCa Mn Al Si O\n4 5 1 6 28\ndirect\n0.246987 0.762899 0.682300 Ca\n0.753013 0.237101 0.317700 Ca\n0.253319 0.665233 0.311604 Ca\n0.746681 0.334767 0.688396 Ca\n0.500000 0.000000 0.500000 Mn\n0.000000 0.000000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.000000 0.500000 0.000000 Mn\n0.500000 0.000000 0.000000 Mn\n0.000000 0.000000 0.000000 Al\n0.238327 0.282197 0.186263 Si\n0.761673 0.717803 0.813737 Si\n0.247366 0.195072 0.808516 Si\n0.752634 0.804928 0.191485 Si\n0.250631 0.334381 0.496181 Si\n0.749369 0.665619 0.503819 Si\n0.482097 0.228656 0.494401 O\n0.980064 0.773774 0.504619 O\n0.517903 0.771344 0.505599 O\n0.019936 0.226226 0.495381 O\n0.225929 0.056231 0.656126 O\n0.774071 0.943769 0.343874 O\n0.467051 0.308012 0.831411 O\n0.972486 0.688669 0.158444 O\n0.532949 0.691988 0.168589 O\n0.027514 0.311331 0.841556 O\n0.258334 0.908398 0.062981 O\n0.741666 0.091602 0.937019 O\n0.472693 0.184214 0.156087 O\n0.976725 0.832512 0.844991 O\n0.527307 0.815786 0.843913 O\n0.023275 0.167488 0.155009 O\n0.245560 0.592373 0.943670 O\n0.754440 0.407627 0.056330 O\n0.243949 0.383006 0.349206 O\n0.756051 0.616994 0.650794 O\n0.248461 0.498338 0.616272 O\n0.751539 0.501662 0.383728 O\n0.225020 0.424747 0.110505 O\n0.774980 0.575253 0.889495 O\n0.249574 0.084246 0.914992 O\n0.750426 0.915754 0.085008 O\n0.243122 0.942287 0.388293 O\n0.756877 0.057713 0.611707 O\n",
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"formula_full": "Ca4 Mn5 Al1 Si6 O28",
"formula_reduced": "Ca4Mn5Al(Si3O14)2",
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"spacegroup": 2
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{
"id": "mp-1027652",
"created_at": "2022-09-04T14:48:12.679378Z",
"structure_string": "Te2 Mo2 W2 S6\n1.0\n1.637576 -2.836364 0.000000\n1.637576 2.836364 0.000000\n0.000000 0.000000 37.201057\nTe Mo W S\n2 2 2 6\ndirect\n0.333333 0.666667 0.709653 Te\n0.333333 0.666667 0.605485 Te\n0.333333 0.666667 0.093918 Mo\n0.666667 0.333333 0.281803 Mo\n0.333333 0.666667 0.469599 W\n0.666667 0.333333 0.657603 W\n0.333333 0.666667 0.323150 S\n0.666667 0.333333 0.052568 S\n0.666667 0.333333 0.428103 S\n0.666667 0.333333 0.135296 S\n0.666667 0.333333 0.511115 S\n0.333333 0.666667 0.240453 S\n",
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"elements": [
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],
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"volume": 345.58008308265283,
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"formula_full": "Te2 Mo2 W2 S6",
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{
"id": "mp-1040921",
"created_at": "2022-09-04T14:48:06.175364Z",
"structure_string": "Mg6 Mn12 O24\n1.0\n2.932759 5.486199 0.000000\n-2.932759 5.486199 0.000000\n0.000000 1.498339 14.832798\nMg Mn O\n6 12 24\ndirect\n0.168365 0.168365 0.953817 Mg\n0.500604 0.500604 0.624658 Mg\n0.500724 0.500724 0.998188 Mg\n0.830497 0.830497 0.290300 Mg\n0.168428 0.168428 0.710504 Mg\n0.499859 0.499859 0.375739 Mg\n0.172171 0.671238 0.834438 Mn\n0.668308 0.668308 0.833309 Mn\n0.500215 0.000426 0.500226 Mn\n0.671238 0.172171 0.834438 Mn\n0.835273 0.835273 0.667357 Mn\n0.000067 0.000067 0.500431 Mn\n0.829334 0.327697 0.165368 Mn\n0.000426 0.500215 0.500226 Mn\n0.327697 0.829334 0.165368 Mn\n0.164152 0.164152 0.333416 Mn\n0.331318 0.331318 0.167782 Mn\n0.833200 0.833200 0.044938 Mn\n0.349966 0.349966 0.911684 O\n0.496884 0.496884 0.758736 O\n0.353160 0.814635 0.909076 O\n0.814635 0.353160 0.909076 O\n0.531117 0.981169 0.750985 O\n0.677547 0.677547 0.575817 O\n0.981169 0.531117 0.750985 O\n0.838855 0.838855 0.906459 O\n0.690493 0.140305 0.581928 O\n0.825775 0.825775 0.425336 O\n0.989976 0.989975 0.756797 O\n0.140305 0.690493 0.581928 O\n0.860034 0.309483 0.418091 O\n0.009066 0.009066 0.243083 O\n0.309483 0.860034 0.418091 O\n0.174455 0.174455 0.574748 O\n0.158749 0.158749 0.091818 O\n0.015954 0.467968 0.248456 O\n0.322631 0.322631 0.423800 O\n0.467968 0.015954 0.248456 O\n0.190896 0.647150 0.091773 O\n0.505028 0.505028 0.241135 O\n0.647150 0.190896 0.091773 O\n0.648606 0.648606 0.089089 O\n",
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{
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{
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"structure_string": "Mg1 Ti1 Mn5 P6 O24\n1.0\n9.149412 0.118734 -0.117785\n4.424903 -7.431411 -0.009365\n4.622832 -2.406034 -7.168185\nMg Ti Mn P O\n1 1 5 6 24\ndirect\n0.365365 0.890900 0.881536 Mg\n0.529970 0.159937 0.154974 Ti\n0.964914 0.011374 0.980484 Mn\n0.112024 0.636322 0.655546 Mn\n0.505760 0.486957 0.498529 Mn\n0.738773 0.728951 0.738049 Mn\n0.934914 0.349542 0.367935 Mn\n0.229131 0.258798 0.553492 P\n0.242292 0.963674 0.260059 P\n0.236018 0.544041 0.976219 P\n0.728570 0.454639 0.054338 P\n0.728339 0.052273 0.752345 P\n0.734900 0.760972 0.437455 P\n0.075017 0.098482 0.366168 O\n0.067819 0.478347 0.109116 O\n0.063457 0.350366 0.502814 O\n0.195831 0.098629 0.746328 O\n0.401586 0.170139 0.398275 O\n0.284500 0.397864 0.559549 O\n0.207132 0.962788 0.110821 O\n0.293748 0.766262 0.402801 O\n0.571830 0.630412 0.989266 O\n0.298729 0.543812 0.776073 O\n0.735446 0.267901 0.062992 O\n0.564364 0.004949 0.798638 O\n0.409654 0.033676 0.167712 O\n0.193010 0.743250 0.972355 O\n0.712981 0.439859 0.239304 O\n0.399450 0.402404 0.042700 O\n0.730405 0.241896 0.585786 O\n0.729972 0.079032 0.913114 O\n0.736868 0.587112 0.427083 O\n0.569754 0.804503 0.619877 O\n0.733645 0.924091 0.252946 O\n0.895200 0.726423 0.482239 O\n0.897743 0.507095 0.878185 O\n0.895167 0.879824 0.706769 O\n",
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"formula_full": "Mg1 Ti1 Mn5 P6 O24",
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{
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"structure_string": "Li4 Ni2 H24 S4 O28\n1.0\n11.840401 0.000000 0.000000\n0.000000 5.850366 0.000000\n0.000000 1.658817 8.439528\nLi Ni H S O\n4 2 24 4 28\ndirect\n0.378526 0.654420 0.164094 Li\n0.878526 0.345580 0.335906 Li\n0.121474 0.654420 0.664094 Li\n0.621474 0.345580 0.835906 Li\n0.000000 0.000000 0.000000 Ni\n0.500000 0.000000 0.500000 Ni\n0.805551 0.029157 0.139866 H\n0.848435 0.651872 0.032760 H\n0.060062 0.348806 0.106740 H\n0.394166 0.075090 0.228131 H\n0.629665 0.088554 0.245465 H\n0.087128 0.676476 0.212973 H\n0.587128 0.323524 0.287027 H\n0.129665 0.911446 0.254535 H\n0.894166 0.924910 0.271869 H\n0.560062 0.651194 0.393260 H\n0.348435 0.348128 0.467240 H\n0.305551 0.970843 0.360134 H\n0.694449 0.029157 0.639866 H\n0.651565 0.651872 0.532760 H\n0.439938 0.348806 0.606740 H\n0.105834 0.075090 0.728131 H\n0.870335 0.088554 0.745465 H\n0.412872 0.676476 0.712973 H\n0.912872 0.323524 0.787027 H\n0.370335 0.911446 0.754535 H\n0.605834 0.924910 0.771869 H\n0.939938 0.651194 0.893260 H\n0.151565 0.348128 0.967240 H\n0.194449 0.970843 0.860134 H\n0.632742 0.719077 0.077299 S\n0.132742 0.280923 0.422701 S\n0.867258 0.719077 0.577299 S\n0.367258 0.280923 0.922701 S\n0.408213 0.302634 0.082780 O\n0.927968 0.691030 0.998442 O\n0.880992 0.059634 0.181919 O\n0.731622 0.563938 0.122018 O\n0.662413 0.967612 0.078884 O\n0.115042 0.832137 0.164485 O\n0.540893 0.641282 0.196309 O\n0.040893 0.358718 0.303691 O\n0.615042 0.167863 0.335515 O\n0.162413 0.032388 0.421116 O\n0.231622 0.436062 0.377982 O\n0.380992 0.940366 0.318081 O\n0.427968 0.308970 0.501558 O\n0.908213 0.697366 0.417220 O\n0.091787 0.302634 0.582780 O\n0.572032 0.691030 0.498442 O\n0.619008 0.059634 0.681919 O\n0.768378 0.563938 0.622018 O\n0.837587 0.967612 0.578884 O\n0.384958 0.832137 0.664485 O\n0.959107 0.641282 0.696309 O\n0.459107 0.358718 0.803691 O\n0.884958 0.167863 0.835515 O\n0.337587 0.032388 0.921116 O\n0.268378 0.436062 0.877982 O\n0.119008 0.940366 0.818081 O\n0.072032 0.308970 0.001558 O\n0.591787 0.697366 0.917220 O\n",
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]
}