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"results": [
{
"id": "mp-801751",
"created_at": "2022-09-04T14:41:25.666637Z",
"structure_string": "Li3 Ni5 O1 F11\n1.0\n5.103521 0.000000 0.000000\n-2.487604 -4.896842 0.000000\n0.087809 2.754472 -8.467618\nLi Ni O F\n3 5 1 11\ndirect\n0.520016 0.032522 0.500516 Li\n0.762260 0.006613 0.258584 Li\n0.295426 0.025832 0.767420 Li\n0.457929 0.598682 0.149085 Ni\n0.979482 0.995130 0.996697 Ni\n0.961043 0.628654 0.647710 Ni\n0.217167 0.607234 0.407154 Ni\n0.681767 0.606990 0.903497 Ni\n0.559841 0.798523 0.957168 O\n0.436381 0.493522 0.348834 F\n0.503135 0.100223 0.299165 F\n0.005195 0.127316 0.789437 F\n0.430598 0.104477 0.043448 F\n0.948595 0.118819 0.539012 F\n0.933283 0.498260 0.851830 F\n0.008559 0.484546 0.104704 F\n0.037707 0.789471 0.452232 F\n0.917205 0.797189 0.206795 F\n0.403319 0.793296 0.698947 F\n0.515732 0.492224 0.602642 F\n",
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{
"id": "mp-1221475",
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"structure_string": "Na4 Fe2 Sn2 P6 O24\n1.0\n4.404351 7.636566 0.000000\n-4.404351 7.636566 0.000000\n0.000000 5.093363 7.366323\nNa Fe Sn P O\n4 2 2 6 24\ndirect\n0.382974 0.247640 0.500738 Na\n0.752360 0.617026 0.499262 Na\n0.481893 0.996200 0.255521 Na\n0.003800 0.518107 0.744479 Na\n0.344018 0.848889 0.701298 Fe\n0.151111 0.655982 0.298702 Fe\n0.858338 0.353360 0.182047 Sn\n0.646640 0.141662 0.817953 Sn\n0.542118 0.457882 0.000000 P\n0.955590 0.747996 0.007218 P\n0.252004 0.044410 0.992782 P\n0.046633 0.248442 0.499099 P\n0.751558 0.953367 0.500901 P\n0.454624 0.545376 0.500000 P\n0.511856 0.616925 0.824723 O\n0.117881 0.793193 0.838241 O\n0.300862 0.019655 0.814029 O\n0.020212 0.279161 0.327005 O\n0.771395 0.128849 0.332356 O\n0.630354 0.517904 0.330968 O\n0.482096 0.369646 0.669032 O\n0.871151 0.228605 0.667644 O\n0.720839 0.979788 0.672995 O\n0.980345 0.699138 0.185971 O\n0.206807 0.882119 0.161759 O\n0.383075 0.488144 0.175277 O\n0.435891 0.719693 0.517222 O\n0.226245 0.081454 0.515297 O\n0.581608 0.930860 0.512614 O\n0.937118 0.583296 0.003250 O\n0.084249 0.228996 0.997040 O\n0.727624 0.438571 0.000672 O\n0.561429 0.272376 0.999328 O\n0.771004 0.915751 0.002960 O\n0.416704 0.062882 0.996750 O\n0.069140 0.418392 0.487386 O\n0.918547 0.773755 0.484703 O\n0.280307 0.564109 0.482778 O\n",
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"formula_full": "Na4 Fe2 Sn2 P6 O24",
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"spacegroup": 5
},
{
"id": "mp-1041288",
"created_at": "2022-09-04T14:44:12.308375Z",
"structure_string": "Ba1 Cr4 O8\n1.0\n2.808731 -4.864865 0.000000\n2.808731 4.864865 0.000000\n0.000000 0.000000 7.944031\nBa Cr O\n1 4 8\ndirect\n0.000000 0.000000 0.000000 Ba\n0.333333 0.666667 0.766740 Cr\n0.666667 0.333333 0.766740 Cr\n0.333333 0.666667 0.233260 Cr\n0.666667 0.333333 0.233260 Cr\n0.363753 0.363753 0.714691 O\n0.636247 0.000000 0.714691 O\n0.000000 0.636247 0.714691 O\n0.636247 0.636247 0.285309 O\n0.000000 0.363753 0.285309 O\n0.363753 0.000000 0.285309 O\n0.333333 0.666667 0.000000 O\n0.666667 0.333333 0.000000 O\n",
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"formula_full": "Ba1 Cr4 O8",
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"energy": -106.29812303,
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"spacegroup": 162
},
{
"id": "mp-1238805",
"created_at": "2022-09-04T14:41:31.751500Z",
"structure_string": "Na2 Cr4 S8\n1.0\n0.000000 5.196641 5.196641\n5.196641 0.000000 5.196641\n5.196641 5.196641 0.000000\nNa Cr S\n2 4 8\ndirect\n0.000000 0.000000 0.000000 Na\n0.250000 0.250000 0.250000 Na\n0.625000 0.625000 0.625000 Cr\n0.125000 0.625000 0.625000 Cr\n0.625000 0.125000 0.625000 Cr\n0.625000 0.625000 0.125000 Cr\n0.855641 0.855641 0.855641 S\n0.816924 0.394359 0.394359 S\n0.394359 0.394359 0.816924 S\n0.394359 0.816924 0.394359 S\n0.855641 0.855641 0.433076 S\n0.855641 0.433076 0.855641 S\n0.394359 0.394359 0.394359 S\n0.433076 0.855641 0.855641 S\n",
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"updated_at": "2021-11-28T01:35:19.206000Z",
"spacegroup": 227
},
{
"id": "mp-1045490",
"created_at": "2022-09-04T14:48:21.207517Z",
"structure_string": "Ca1 Mo4 O8\n1.0\n3.293912 0.000000 0.000000\n1.389776 7.071063 0.000000\n1.514261 0.045994 7.150354\nCa Mo O\n1 4 8\ndirect\n0.000000 0.500000 0.000000 Ca\n0.130926 0.677463 0.531056 Mo\n0.650947 0.972513 0.177317 Mo\n0.349053 0.027487 0.822683 Mo\n0.869074 0.322537 0.468944 Mo\n0.358724 0.212081 0.608434 O\n0.960149 0.886850 0.721533 O\n0.039851 0.113150 0.278467 O\n0.641276 0.787919 0.391566 O\n0.632689 0.540825 0.686201 O\n0.294498 0.814111 0.046377 O\n0.367311 0.459175 0.313799 O\n0.705502 0.185889 0.953623 O\n",
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"formula_full": "Ca1 Mo4 O8",
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"energy": -111.16057844,
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"spacegroup": 2
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{
"id": "mp-1398131",
"created_at": "2022-09-04T14:44:58.782503Z",
"structure_string": "Al2 Fe2 O6\n1.0\n1.593800 -2.760542 0.000000\n1.593800 2.760542 0.000000\n0.000000 0.000000 11.964116\nAl Fe O\n2 2 6\ndirect\n0.000000 0.000000 0.500000 Al\n0.000000 0.000000 0.000000 Al\n0.666667 0.333333 0.750000 Fe\n0.333333 0.666667 0.250000 Fe\n0.333333 0.666667 0.424263 O\n0.666667 0.333333 0.924263 O\n0.666667 0.333333 0.575737 O\n0.333333 0.666667 0.075737 O\n0.000000 0.000000 0.250000 O\n0.000000 0.000000 0.750000 O\n",
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],
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"volume": 105.2782827603756,
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"formula_full": "Al2 Fe2 O6",
"formula_reduced": "AlFeO3",
"formula_anonymous": "ABC3",
"energy": -77.13172641,
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{
"id": "mp-1174235",
"created_at": "2022-09-04T14:40:54.935588Z",
"structure_string": "Li6 Mn2 Co2 O10\n1.0\n2.914719 0.000000 0.000000\n-0.133777 5.933545 0.000000\n-1.342256 -1.353494 10.296939\nLi Mn Co O\n6 2 2 10\ndirect\n0.007857 0.513272 0.015915 Li\n0.611129 0.294546 0.207914 Li\n0.396175 0.703110 0.800597 Li\n0.795734 0.897440 0.593832 Li\n0.189233 0.084420 0.384018 Li\n0.588334 0.810997 0.204011 Li\n0.012984 0.997416 0.006504 Mn\n0.792466 0.399470 0.598569 Mn\n0.177041 0.610075 0.378625 Co\n0.411207 0.199397 0.801165 Co\n0.515960 0.222026 0.989619 O\n0.090269 0.049694 0.182062 O\n0.865850 0.434439 0.792061 O\n0.299296 0.616293 0.600438 O\n0.694615 0.839336 0.405374 O\n0.501387 0.779828 0.997916 O\n0.100927 0.545474 0.207046 O\n0.950442 0.968439 0.806390 O\n0.295967 0.176793 0.610879 O\n0.703128 0.357535 0.417064 O\n",
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{
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"structure_string": "V6 O8 F4\n1.0\n4.690590 0.000000 0.000000\n0.137617 5.617192 0.000000\n0.179833 0.598531 7.690345\nV O F\n6 8 4\ndirect\n0.494014 0.830950 0.673744 V\n0.493959 0.496073 0.986726 V\n0.529716 0.165957 0.343804 V\n0.006602 0.340014 0.670702 V\n0.941988 0.660439 0.325689 V\n0.009424 0.002399 0.003353 V\n0.811473 0.372171 0.429495 O\n0.806224 0.696217 0.105670 O\n0.681675 0.194978 0.119769 O\n0.702515 0.539424 0.754362 O\n0.711452 0.867455 0.433895 O\n0.319198 0.139558 0.550059 O\n0.298948 0.798672 0.897255 O\n0.194807 0.295137 0.898727 O\n0.801255 0.036950 0.770293 F\n0.294809 0.470684 0.242149 F\n0.202028 0.957171 0.241193 F\n0.199910 0.635752 0.553115 F\n",
"nsites": 18,
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{
"id": "mp-1177364",
"created_at": "2022-09-04T14:41:02.180837Z",
"structure_string": "Li4 Mn1 V3 P8 O28\n1.0\n4.859899 0.000000 0.000000\n-2.209762 10.592433 0.000000\n-2.343200 -2.294593 10.434807\nLi Mn V P O\n4 1 3 8 28\ndirect\n0.176381 0.769482 0.906274 Li\n0.174331 0.268452 0.406437 Li\n0.823263 0.342073 0.980346 Li\n0.823339 0.843408 0.481468 Li\n0.784275 0.134041 0.134591 Mn\n0.214841 0.113487 0.614242 V\n0.215860 0.613949 0.114767 V\n0.783887 0.635683 0.636150 V\n0.400459 0.851422 0.671356 P\n0.212612 0.434800 0.650907 P\n0.213012 0.936696 0.151555 P\n0.599966 0.579393 0.898623 P\n0.401028 0.349125 0.171697 P\n0.790191 0.100135 0.814307 P\n0.788595 0.599086 0.315309 P\n0.601322 0.081141 0.400227 P\n0.188007 0.759942 0.722269 O\n0.245714 0.923777 0.580896 O\n0.396384 0.641686 0.963801 O\n0.050997 0.086356 0.762384 O\n0.051108 0.587476 0.263464 O\n0.131610 0.290639 0.594261 O\n0.128547 0.791600 0.095176 O\n0.595945 0.953638 0.799818 O\n0.405808 0.450027 0.796498 O\n0.404388 0.951645 0.296150 O\n0.396929 0.508967 0.575343 O\n0.603206 0.786161 0.608581 O\n0.188976 0.258904 0.223180 O\n0.250222 0.423544 0.081476 O\n0.753149 0.669191 0.826024 O\n0.813544 0.527541 0.990015 O\n0.393420 0.140923 0.464213 O\n0.601750 0.175774 0.740207 O\n0.601708 0.675516 0.241076 O\n0.596387 0.452562 0.299700 O\n0.873247 0.158217 0.957034 O\n0.868239 0.655634 0.458545 O\n0.396042 0.008882 0.074706 O\n0.949131 0.486408 0.662793 O\n0.942461 0.986405 0.160126 O\n0.603763 0.283068 0.108332 O\n0.754902 0.172371 0.330120 O\n0.811051 0.026356 0.489970 O\n",
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"formula_full": "Li4 Mn1 V3 P8 O28",
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{
"id": "mp-1044938",
"created_at": "2022-09-04T14:48:04.506949Z",
"structure_string": "La2 Mg2 Cr2 W2 O12\n1.0\n5.652789 0.000000 0.000000\n0.000000 5.456142 0.000000\n0.000000 5.294038 7.819109\nLa Mg Cr W O\n2 2 2 2 12\ndirect\n0.292021 0.766854 0.246052 La\n0.707979 0.766854 0.746052 La\n0.801596 0.224482 0.250244 Mg\n0.198404 0.224482 0.750244 Mg\n0.250428 0.999816 0.500659 Cr\n0.749572 0.999816 0.000659 Cr\n0.247021 0.500801 0.997692 W\n0.752979 0.500801 0.497692 W\n0.802039 0.338560 0.752247 O\n0.024267 0.142726 0.065214 O\n0.035080 0.771413 0.443807 O\n0.558359 0.253330 0.060553 O\n0.557229 0.887475 0.434384 O\n0.275929 0.614541 0.749148 O\n0.197961 0.338560 0.252247 O\n0.975733 0.142726 0.565214 O\n0.964920 0.771413 0.943807 O\n0.441641 0.253330 0.560553 O\n0.442771 0.887475 0.934384 O\n0.724071 0.614541 0.249148 O\n",
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"formula_reduced": "LaMgCrWO6",
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},
{
"id": "mp-1182005",
"created_at": "2022-09-04T14:46:27.099611Z",
"structure_string": "Ca2 Fe2 Cl2 O4\n1.0\n2.331806 2.867578 0.000000\n-2.331806 2.867578 0.000000\n0.000000 1.325761 12.995642\nCa Fe Cl O\n2 2 2 4\ndirect\n0.462507 0.462507 0.165447 Ca\n0.704217 0.704217 0.519441 Ca\n0.994667 0.994667 0.730880 Fe\n0.000730 0.000730 0.997438 Fe\n0.578845 0.578845 0.734494 Cl\n0.382070 0.382070 0.381707 Cl\n0.104250 0.104250 0.855081 O\n0.665737 0.665737 0.009235 O\n0.065146 0.065146 0.139594 O\n0.051395 0.051395 0.585026 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
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"Cl",
"O"
],
"chemical_system": "Ca-Cl-Fe-O",
"density": 3.1219703351192925,
"density_atomic": 0.05753930475547624,
"volume": 173.79424451680157,
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"formula_full": "Ca2 Fe2 Cl2 O4",
"formula_reduced": "CaFeClO2",
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"updated_at": "2021-11-28T01:37:35.306000Z",
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},
{
"id": "mp-760143",
"created_at": "2022-09-04T14:41:52.668899Z",
"structure_string": "Li4 V2 Cr2 P4 O16 F4\n1.0\n6.962409 0.000000 0.000000\n-3.400606 6.508541 0.000000\n-0.225655 -0.224735 7.979184\nLi V Cr P O F\n4 2 2 4 16 4\ndirect\n0.441625 0.188431 0.828114 Li\n0.943079 0.188402 0.327058 Li\n0.056921 0.811598 0.672942 Li\n0.558375 0.811569 0.171886 Li\n0.000000 0.500000 0.000000 V\n0.500000 0.000000 0.500000 V\n0.000000 0.000000 0.000000 Cr\n0.500000 0.500000 0.500000 Cr\n0.483470 0.762157 0.841008 P\n0.980235 0.761344 0.340622 P\n0.019765 0.238656 0.659378 P\n0.516530 0.237843 0.158992 P\n0.980950 0.391969 0.766783 O\n0.808728 0.085847 0.560955 O\n0.692328 0.916564 0.939877 O\n0.324890 0.655323 0.983188 O\n0.519769 0.608619 0.732679 O\n0.823232 0.657319 0.483733 O\n0.104421 0.113062 0.770285 O\n0.603024 0.111820 0.268994 O\n0.396976 0.888180 0.731006 O\n0.895579 0.886938 0.229715 O\n0.176768 0.342681 0.516267 O\n0.480231 0.391381 0.267321 O\n0.675110 0.344677 0.016812 O\n0.307672 0.083436 0.060123 O\n0.191272 0.914153 0.439045 O\n0.019050 0.608031 0.233217 O\n0.971414 0.741292 0.899954 F\n0.528558 0.267232 0.599918 F\n0.471442 0.732768 0.400082 F\n0.028586 0.258708 0.100046 F\n",
"nsites": 32,
"nelements": 6,
"elements": [
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"Cr",
"P",
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"F"
],
"chemical_system": "Cr-F-Li-O-P-V",
"density": 3.1666000392055054,
"density_atomic": 0.0885010292313101,
"volume": 361.57771585190744,
"volume_molar": 6.804599689185844,
"formula_full": "Li4 V2 Cr2 P4 O16 F4",
"formula_reduced": "Li2VCrP2(O4F)2",
"formula_anonymous": "ABC2D2E2F8",
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"updated_at": "2021-11-28T01:35:31.148000Z",
"spacegroup": 2
}
]
}