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{
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"results": [
{
"id": "mp-1278982",
"created_at": "2022-09-04T14:44:23.938729Z",
"structure_string": "Ca4 Fe4 O12\n1.0\n3.842494 0.000001 3.842409\n-3.835048 3.856992 3.834963\n-3.835039 -3.856973 3.834953\nCa Fe O\n4 4 12\ndirect\n0.500006 0.747144 0.247157 Ca\n0.999994 0.002849 0.502831 Ca\n0.500006 0.247157 0.747144 Ca\n0.999993 0.502830 0.002848 Ca\n0.999990 0.500286 0.500286 Fe\n0.500022 0.749735 0.749735 Fe\n0.999984 0.000275 0.000270 Fe\n0.500017 0.249727 0.249727 Fe\n0.249918 0.375041 0.375045 O\n0.750080 0.624958 0.624958 O\n0.249922 0.875050 0.875051 O\n0.750092 0.124956 0.124956 O\n0.999995 0.748617 0.248594 O\n0.499998 0.001371 0.501392 O\n0.999996 0.248598 0.748613 O\n0.499999 0.501388 0.001373 O\n0.249919 0.624960 0.624961 O\n0.750081 0.875053 0.875053 O\n0.249915 0.124960 0.124960 O\n0.750074 0.375046 0.375047 O\n",
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{
"id": "mp-1198962",
"created_at": "2022-09-04T14:44:24.371694Z",
"structure_string": "Co2 Te12 O26\n1.0\n7.103254 -5.156705 0.000000\n7.103254 5.156705 0.000000\n3.359672 0.000000 8.109280\nCo Te O\n2 12 26\ndirect\n0.756828 0.756828 0.756828 Co\n0.243172 0.243172 0.243172 Co\n0.833422 0.512003 0.441198 Te\n0.441198 0.833422 0.512003 Te\n0.512003 0.441198 0.833422 Te\n0.166578 0.487997 0.558802 Te\n0.558802 0.166578 0.487997 Te\n0.487997 0.558802 0.166578 Te\n0.969835 0.078581 0.676371 Te\n0.676371 0.969836 0.078581 Te\n0.078581 0.676371 0.969835 Te\n0.030165 0.921419 0.323629 Te\n0.323629 0.030165 0.921419 Te\n0.921419 0.323629 0.030165 Te\n0.896682 0.579236 0.603276 O\n0.603276 0.896682 0.579236 O\n0.579236 0.603276 0.896682 O\n0.103318 0.420764 0.396724 O\n0.396724 0.103318 0.420764 O\n0.420764 0.396724 0.103318 O\n0.863719 0.953500 0.619157 O\n0.619157 0.863719 0.953500 O\n0.953500 0.619157 0.863719 O\n0.136281 0.046500 0.380843 O\n0.380843 0.136281 0.046500 O\n0.046500 0.380843 0.136281 O\n0.586522 0.586522 0.586522 O\n0.413478 0.413478 0.413478 O\n0.803537 0.298500 0.553125 O\n0.553125 0.803537 0.298500 O\n0.298500 0.553125 0.803537 O\n0.196463 0.701500 0.446875 O\n0.446875 0.196463 0.701500 O\n0.701500 0.446875 0.196463 O\n0.115183 0.876233 0.800740 O\n0.800740 0.115183 0.876233 O\n0.876233 0.800740 0.115183 O\n0.884817 0.123767 0.199260 O\n0.199260 0.884817 0.123767 O\n0.123767 0.199260 0.884817 O\n",
"nsites": 40,
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"elements": [
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"density": 5.772154024312022,
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"volume": 594.0758851660933,
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"formula_full": "Co2 Te12 O26",
"formula_reduced": "CoTe6O13",
"formula_anonymous": "AB6C13",
"energy": -239.5821227,
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"spacegroup": 148
},
{
"id": "mp-1176941",
"created_at": "2022-09-04T14:44:28.624936Z",
"structure_string": "Li14 V6 P16 O58\n1.0\n9.851424 0.000000 0.000000\n-4.922200 8.552931 0.000000\n-0.000673 -0.001234 13.918802\nLi V P O\n14 6 16 58\ndirect\n0.901027 0.663686 0.064233 Li\n0.772352 0.678133 0.560128 Li\n0.909910 0.224178 0.557369 Li\n0.665536 0.331230 0.884712 Li\n0.764176 0.091615 0.065064 Li\n0.324751 0.229115 0.064924 Li\n0.685031 0.909183 0.435262 Li\n0.318470 0.092968 0.558868 Li\n0.232170 0.901195 0.940171 Li\n0.336412 0.668742 0.614632 Li\n0.090773 0.779168 0.436061 Li\n0.228795 0.318519 0.435633 Li\n0.098743 0.333591 0.942289 Li\n0.951936 0.965800 0.999917 Li\n0.567051 0.999717 0.249143 V\n0.434259 0.000134 0.750697 V\n0.565893 0.570032 0.754296 V\n0.436743 0.435684 0.247748 V\n0.999980 0.567394 0.251020 V\n0.001037 0.435044 0.748921 V\n0.910696 0.683155 0.841775 P\n0.766369 0.677972 0.343430 P\n0.914615 0.233932 0.342076 P\n0.668125 0.335156 0.125168 P\n0.667487 0.339252 0.627587 P\n0.776724 0.092286 0.845616 P\n0.680054 0.910116 0.658985 P\n0.316861 0.229510 0.843352 P\n0.691743 0.773706 0.157267 P\n0.320858 0.091204 0.340523 P\n0.225762 0.911631 0.158150 P\n0.332859 0.664731 0.373095 P\n0.328147 0.661352 0.874395 P\n0.090351 0.768651 0.655777 P\n0.232059 0.321801 0.656255 P\n0.089039 0.317799 0.157981 P\n0.993862 0.746612 0.567441 O\n0.916599 0.664831 0.342533 O\n0.796955 0.782415 0.075995 O\n0.746901 0.662906 0.840197 O\n0.897799 0.520233 0.831744 O\n0.811028 0.489187 0.164716 O\n0.902469 0.382078 0.320952 O\n0.000853 0.224675 0.069719 O\n0.925392 0.255957 0.839548 O\n0.663411 0.484919 0.672897 O\n0.621082 0.517765 0.323554 O\n0.819404 0.342403 0.672731 O\n0.666921 0.343228 0.016310 O\n0.683029 0.353219 0.521325 O\n0.678991 0.190848 0.158828 O\n0.482352 0.374527 0.830870 O\n0.511268 0.322267 0.164342 O\n0.754254 0.086339 0.344024 O\n0.784159 0.000199 0.751550 O\n0.758449 0.003063 0.569884 O\n0.785898 0.011126 0.934721 O\n0.630779 0.110945 0.835443 O\n0.520661 0.189010 0.664515 O\n0.667402 0.915138 0.156532 O\n0.479899 0.105686 0.324645 O\n0.334264 0.255147 0.337883 O\n0.786711 0.792519 0.256548 O\n0.753887 0.753241 0.434900 O\n0.245919 0.242920 0.567405 O\n0.671709 0.749643 0.659205 O\n0.512332 0.882156 0.673423 O\n0.329862 0.080788 0.844336 O\n0.485829 0.811766 0.339832 O\n0.375139 0.904467 0.166226 O\n0.213665 0.993994 0.068717 O\n0.237922 0.004397 0.430874 O\n0.206558 0.999315 0.250545 O\n0.249557 0.919863 0.654064 O\n0.474097 0.659676 0.826608 O\n0.536708 0.617442 0.167031 O\n0.327010 0.810147 0.839503 O\n0.318816 0.638683 0.980130 O\n0.322637 0.653603 0.481639 O\n0.185456 0.672468 0.334422 O\n0.374767 0.486973 0.671451 O\n0.326873 0.513159 0.331097 O\n0.078742 0.744060 0.162862 O\n0.000683 0.784625 0.748399 O\n0.001027 0.771425 0.930358 O\n0.117135 0.628110 0.673420 O\n0.180161 0.512656 0.827603 O\n0.093075 0.473236 0.169908 O\n0.255164 0.337514 0.158429 O\n0.231529 0.237825 0.931326 O\n0.216091 0.216612 0.749011 O\n0.080619 0.332021 0.655599 O\n0.008266 0.254288 0.431992 O\n0.004759 0.212748 0.251614 O\n",
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"elements": [
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],
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"density": 2.585959050081951,
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"volume": 1172.7780704119473,
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"formula_full": "Li14 V6 P16 O58",
"formula_reduced": "Li7V3P8O29",
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"spacegroup": 1
},
{
"id": "mp-1233270",
"created_at": "2022-09-04T14:44:27.433891Z",
"structure_string": "Ca1 Mn8 O8 F8\n1.0\n4.801696 -0.038605 -0.013548\n-0.037682 4.845015 0.002562\n-0.032667 0.004260 13.009949\nCa Mn O F\n1 8 8 8\ndirect\n0.537325 0.076391 0.497443 Ca\n0.991661 0.969709 0.998279 Mn\n0.049069 0.035952 0.236423 Mn\n0.028783 0.688905 0.492950 Mn\n0.043253 0.029299 0.757052 Mn\n0.466431 0.539532 0.647753 Mn\n0.550686 0.469369 0.113512 Mn\n0.485476 0.542890 0.344323 Mn\n0.479227 0.532255 0.881311 Mn\n0.225637 0.838191 0.362272 O\n0.214994 0.834008 0.624034 O\n0.196230 0.822599 0.883415 O\n0.332174 0.331310 0.232827 O\n0.288951 0.363014 0.761351 O\n0.702079 0.671581 0.998209 O\n0.613076 0.615536 0.494544 O\n0.832477 0.171884 0.117649 O\n0.252664 0.782832 0.119668 F\n0.288656 0.277475 0.999314 F\n0.148320 0.292956 0.506297 F\n0.759541 0.723401 0.240963 F\n0.721316 0.738927 0.754581 F\n0.765465 0.234057 0.355350 F\n0.734429 0.226993 0.643781 F\n0.778189 0.218713 0.874203 F\n",
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"formula_full": "Ca1 Mn8 O8 F8",
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"spacegroup": 1
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{
"id": "mp-558123",
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"structure_string": "V8 Ge4 O16 F8\n1.0\n4.977626 0.000000 0.000000\n0.000000 9.148497 0.000000\n0.000000 0.000000 9.503792\nV Ge O F\n8 4 16 8\ndirect\n0.404214 0.915982 0.129771 V\n0.595786 0.084018 0.870229 V\n0.904214 0.415982 0.370229 V\n0.095786 0.584018 0.629771 V\n0.404214 0.584018 0.129771 V\n0.904214 0.084018 0.370229 V\n0.095786 0.915982 0.629771 V\n0.595786 0.415982 0.870229 V\n0.604596 0.750000 0.438123 Ge\n0.895404 0.750000 0.938123 Ge\n0.104596 0.250000 0.061877 Ge\n0.395404 0.250000 0.561877 Ge\n0.714630 0.909533 0.992184 O\n0.785370 0.909533 0.492184 O\n0.785370 0.590467 0.492184 O\n0.209859 0.750000 0.026339 O\n0.285370 0.090467 0.007816 O\n0.285370 0.409533 0.007816 O\n0.950207 0.750000 0.751581 O\n0.290141 0.750000 0.526339 O\n0.214630 0.090467 0.507816 O\n0.549793 0.750000 0.251581 O\n0.790141 0.250000 0.973661 O\n0.214630 0.409533 0.507816 O\n0.714630 0.590467 0.992184 O\n0.709859 0.250000 0.473661 O\n0.049793 0.250000 0.248419 O\n0.450207 0.250000 0.748419 O\n0.088741 0.935952 0.251402 F\n0.088741 0.564048 0.251402 F\n0.911259 0.435952 0.748598 F\n0.411259 0.935952 0.751402 F\n0.588741 0.064048 0.248598 F\n0.588741 0.435952 0.248598 F\n0.411259 0.564048 0.751402 F\n0.911259 0.064048 0.748598 F\n",
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{
"id": "mp-865629",
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"structure_string": "Li2 Ce1 Al1\n1.0\n0.000000 3.417264 3.417264\n3.417264 0.000000 3.417264\n3.417264 3.417264 0.000000\nLi Ce Al\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Li\n0.750000 0.750000 0.750000 Li\n0.000000 0.000000 0.000000 Ce\n0.500000 0.500000 0.500000 Al\n",
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"formula_full": "Li2 Ce1 Al1",
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{
"id": "mp-1173458",
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"structure_string": "Rb5 N1 O5\n1.0\n4.423973 0.878594 0.391281\n0.902048 3.971019 -0.159640\n1.933476 -1.035799 18.678171\nRb N O\n5 1 5\ndirect\n0.166675 0.908666 0.985233 Rb\n0.248199 0.825464 0.233247 Rb\n0.593766 0.172055 0.401590 Rb\n0.840259 0.024284 0.823448 Rb\n0.114618 0.990096 0.571425 Rb\n0.438306 0.462945 0.715000 N\n0.421129 0.385013 0.649711 O\n0.812115 0.532762 0.280541 O\n0.662286 0.571050 0.721672 O\n0.865204 0.571658 0.481668 O\n0.838443 0.545007 0.934666 O\n",
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{
"id": "mp-1022117",
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"structure_string": "Mg12 Fe2 Bi2\n1.0\n5.004977 0.000000 0.000000\n0.000000 6.329439 0.000000\n0.000000 0.000000 10.929706\nMg Fe Bi\n12 2 2\ndirect\n0.000000 0.236660 0.077055 Mg\n0.000000 0.763340 0.077055 Mg\n0.000000 0.500000 0.833955 Mg\n0.500000 0.237770 0.912636 Mg\n0.500000 0.762230 0.912636 Mg\n0.500000 0.500000 0.668467 Mg\n0.000000 0.736660 0.577055 Mg\n0.000000 0.263340 0.577055 Mg\n0.000000 0.000000 0.333955 Mg\n0.500000 0.737770 0.412636 Mg\n0.500000 0.262230 0.412636 Mg\n0.500000 0.000000 0.168467 Mg\n0.000000 0.500000 0.347420 Fe\n0.000000 0.000000 0.847420 Fe\n0.500000 0.500000 0.170775 Bi\n0.500000 0.000000 0.670775 Bi\n",
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{
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"formula_full": "Pr1 Eu1 Mn1 Sb1 O6",
"formula_reduced": "PrEuMnSbO6",
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"spacegroup": 216
},
{
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"created_at": "2022-09-04T14:44:28.871295Z",
"structure_string": "Mn4 H2 O8\n1.0\n2.961289 0.000000 0.000000\n0.000000 4.748719 0.000000\n0.000000 0.000000 9.909096\nMn H O\n4 2 8\ndirect\n0.000000 0.222161 0.638152 Mn\n0.000000 0.777839 0.138152 Mn\n0.500000 0.293816 0.359984 Mn\n0.500000 0.706184 0.859984 Mn\n0.000000 0.702205 0.460039 H\n0.000000 0.297795 0.960039 H\n0.000000 0.493319 0.457957 O\n0.000000 0.506681 0.957957 O\n0.500000 0.059829 0.526598 O\n0.500000 0.940171 0.026598 O\n0.000000 0.906614 0.783166 O\n0.000000 0.093386 0.283166 O\n0.500000 0.584759 0.223924 O\n0.500000 0.415241 0.723924 O\n",
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"formula_full": "Mn4 H2 O8",
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{
"id": "mp-1177518",
"created_at": "2022-09-04T14:44:23.143650Z",
"structure_string": "Li4 Mn2 Ni3 Sn1 P6 O24\n1.0\n8.606166 0.000000 0.000000\n4.139989 7.639978 0.000000\n4.130846 2.520654 7.225201\nLi Mn Ni Sn P O\n4 2 3 1 6 24\ndirect\n0.256980 0.642698 0.852299 Li\n0.692253 0.358979 0.156451 Li\n0.361387 0.154955 0.689501 Li\n0.156148 0.683806 0.363813 Li\n0.981808 0.999546 0.998264 Mn\n0.515039 0.501281 0.498461 Mn\n0.860515 0.853094 0.850215 Ni\n0.641444 0.650901 0.648254 Ni\n0.355897 0.346775 0.349824 Ni\n0.144906 0.148010 0.152502 Sn\n0.751580 0.043939 0.458963 P\n0.448732 0.749538 0.040557 P\n0.055103 0.463451 0.753881 P\n0.947582 0.553833 0.256729 P\n0.554622 0.250018 0.950992 P\n0.253142 0.950737 0.555323 P\n0.878764 0.509994 0.720740 O\n0.700591 0.889383 0.480746 O\n0.940991 0.737668 0.090578 O\n0.442133 0.704959 0.893973 O\n0.982280 0.394421 0.194910 O\n0.759379 0.565632 0.413228 O\n0.744294 0.096948 0.921405 O\n0.541945 0.419364 0.771000 O\n0.835965 0.004298 0.595786 O\n0.404944 0.756903 0.568894 O\n0.890581 0.099211 0.244652 O\n0.604024 0.821800 0.976813 O\n0.395326 0.180927 0.996186 O\n0.100340 0.925120 0.748697 O\n0.583555 0.234042 0.453669 O\n0.188931 0.990306 0.397026 O\n0.454452 0.580202 0.227939 O\n0.240395 0.892568 0.104302 O\n0.238097 0.449619 0.580102 O\n0.051022 0.596111 0.824296 O\n0.525591 0.304761 0.108618 O\n0.097642 0.250627 0.895018 O\n0.313668 0.105891 0.522103 O\n0.107950 0.514685 0.316293 O\n",
"nsites": 40,
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"elements": [
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],
"chemical_system": "Li-Mn-Ni-O-P-Sn",
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"formula_full": "Li4 Mn2 Ni3 Sn1 P6 O24",
"formula_reduced": "Li4Mn2Ni3Sn(PO4)6",
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"spacegroup": 1
},
{
"id": "mp-1100822",
"created_at": "2022-09-04T14:44:23.145903Z",
"structure_string": "Zr4 Fe4 F6\n1.0\n3.828366 0.639037 1.688536\n3.516649 8.533183 3.400178\n-0.673375 -0.447851 8.314049\nZr Fe F\n4 4 6\ndirect\n0.449066 0.187988 0.312012 Zr\n0.571849 0.215914 0.705173 Zr\n0.414024 0.794827 0.284086 Zr\n0.483224 0.839694 0.660306 Zr\n0.998413 0.977154 0.997719 Fe\n0.824595 0.548274 0.951726 Fe\n0.041352 0.053965 0.446035 Fe\n0.948159 0.502281 0.522846 Fe\n0.234911 0.388385 0.111615 F\n0.328448 0.598541 0.355816 F\n0.237163 0.144184 0.901459 F\n0.603318 0.416997 0.704996 F\n0.847304 0.795004 0.083003 F\n0.018173 0.784794 0.715206 F\n",
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],
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"density": 4.411680105499651,
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"volume": 264.3303223162458,
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"formula_full": "Zr4 Fe4 F6",
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"updated_at": "2021-11-28T01:36:20.253000Z",
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}
]
}