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{
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"results": [
{
"id": "mp-757279",
"created_at": "2022-09-04T14:47:04.153334Z",
"structure_string": "Li4 Co3 Ni3 Te2 O16\n1.0\n2.919216 5.120275 0.000000\n-2.919216 5.120275 0.000000\n0.000000 0.275564 9.586427\nLi Co Ni Te O\n4 3 3 2 16\ndirect\n0.659854 0.659854 0.094012 Li\n0.000966 0.000966 0.012435 Li\n0.005325 0.005325 0.513099 Li\n0.331810 0.331810 0.585329 Li\n0.340073 0.829265 0.787910 Co\n0.829265 0.340073 0.787910 Co\n0.173451 0.173451 0.284924 Co\n0.828847 0.828847 0.786830 Ni\n0.173168 0.662997 0.288322 Ni\n0.662997 0.173168 0.288322 Ni\n0.669632 0.669632 0.514928 Te\n0.332153 0.332153 0.018059 Te\n0.340641 0.841138 0.405281 O\n0.514809 0.514809 0.642427 O\n0.654529 0.654529 0.882462 O\n0.009868 0.009868 0.706439 O\n0.010551 0.010551 0.202212 O\n0.841138 0.340641 0.405281 O\n0.509101 0.965119 0.649614 O\n0.965119 0.509101 0.649614 O\n0.171054 0.171054 0.910718 O\n0.836943 0.836943 0.412884 O\n0.031658 0.470736 0.155055 O\n0.470736 0.031658 0.155055 O\n0.325582 0.325582 0.383724 O\n0.167246 0.663247 0.911099 O\n0.478960 0.478960 0.147173 O\n0.663247 0.167246 0.911099 O\n",
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{
"id": "mp-1367944",
"created_at": "2022-09-04T14:47:04.159788Z",
"structure_string": "Zn4 Co4 P8 O28\n1.0\n0.798767 5.835329 2.538857\n-5.659674 -0.250087 6.172735\n6.004018 -6.421947 5.443498\nZn Co P O\n4 4 8 28\ndirect\n0.846453 0.634004 0.562346 Zn\n0.348445 0.134010 0.063097 Zn\n0.152978 0.365185 0.438099 Zn\n0.651718 0.865158 0.936609 Zn\n0.320496 0.566359 0.233104 Co\n0.179498 0.936222 0.269106 Co\n0.828813 0.063728 0.736165 Co\n0.678478 0.433954 0.767211 Co\n0.675990 0.303502 0.469369 P\n0.176500 0.802544 0.967650 P\n0.323258 0.696761 0.532937 P\n0.824211 0.196092 0.031804 P\n0.286668 0.034765 0.639912 P\n0.786585 0.533039 0.141432 P\n0.713174 0.967025 0.358622 P\n0.213410 0.465756 0.858854 P\n0.228172 0.856165 0.594541 O\n0.728926 0.355546 0.092671 O\n0.769811 0.144247 0.407463 O\n0.273148 0.642617 0.908199 O\n0.439925 0.376229 0.379970 O\n0.939815 0.871517 0.876648 O\n0.559761 0.625345 0.621998 O\n0.060298 0.124620 0.121125 O\n0.735271 0.866183 0.488279 O\n0.236137 0.366097 0.989347 O\n0.263796 0.130629 0.507309 O\n0.763803 0.633058 0.011084 O\n0.883189 0.909551 0.285711 O\n0.383152 0.407431 0.786043 O\n0.114883 0.098684 0.710184 O\n0.616502 0.591016 0.214155 O\n0.158176 0.584600 0.533736 O\n0.658819 0.083886 0.032114 O\n0.841975 0.414993 0.467891 O\n0.339398 0.916038 0.964764 O\n0.329566 0.735094 0.388807 O\n0.831544 0.234460 0.887833 O\n0.669109 0.264730 0.613090 O\n0.169275 0.766812 0.111801 O\n0.472393 0.007733 0.262212 O\n0.972407 0.507913 0.763468 O\n0.526582 0.994522 0.736032 O\n0.027495 0.492182 0.237208 O\n",
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],
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"density": 3.790374849442769,
"density_atomic": 0.08417702628345172,
"volume": 522.707939953088,
"volume_molar": 7.154138160834373,
"formula_full": "Zn4 Co4 P8 O28",
"formula_reduced": "ZnCoP2O7",
"formula_anonymous": "ABC2D7",
"energy": -317.31472269,
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"updated_at": "2021-11-28T01:37:51.022000Z",
"spacegroup": 2
},
{
"id": "mp-787625",
"created_at": "2022-09-04T14:47:04.161748Z",
"structure_string": "Li4 Fe8 F28\n1.0\n7.570146 0.000000 0.000000\n0.000000 8.015653 0.000000\n0.000000 0.000000 10.116385\nLi Fe F\n4 8 28\ndirect\n0.369633 0.613916 0.142622 Li\n0.869633 0.113916 0.357378 Li\n0.130367 0.613916 0.642622 Li\n0.630367 0.113916 0.857378 Li\n0.954052 0.784966 0.101993 Fe\n0.317896 0.042953 0.119272 Fe\n0.817896 0.542953 0.380728 Fe\n0.454052 0.284966 0.398007 Fe\n0.545948 0.784966 0.601993 Fe\n0.182104 0.042953 0.619272 Fe\n0.682104 0.542953 0.880728 Fe\n0.045948 0.284966 0.898007 Fe\n0.802447 0.752098 0.955435 F\n0.138496 0.926684 0.016652 F\n0.120063 0.618033 0.120171 F\n0.523313 0.092341 0.028524 F\n0.942847 0.953613 0.228405 F\n0.889548 0.342858 0.305772 F\n0.786880 0.652136 0.212786 F\n0.286880 0.152136 0.287214 F\n0.389548 0.842858 0.194228 F\n0.442847 0.453613 0.271595 F\n0.023313 0.592341 0.471476 F\n0.620063 0.118033 0.379829 F\n0.638496 0.426684 0.483348 F\n0.302447 0.252098 0.544565 F\n0.697553 0.752098 0.455435 F\n0.361504 0.926684 0.516652 F\n0.379937 0.618033 0.620171 F\n0.976687 0.092341 0.528524 F\n0.557153 0.953613 0.728405 F\n0.610452 0.342858 0.805772 F\n0.713120 0.652136 0.712786 F\n0.213120 0.152136 0.787214 F\n0.110452 0.842858 0.694228 F\n0.057153 0.453613 0.771595 F\n0.476687 0.592341 0.971476 F\n0.879937 0.118033 0.879829 F\n0.861504 0.426684 0.983348 F\n0.197553 0.252098 0.044565 F\n",
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"elements": [
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"F"
],
"chemical_system": "F-Fe-Li",
"density": 2.722609951610458,
"density_atomic": 0.06516156085181726,
"volume": 613.8588375892849,
"volume_molar": 9.241860816831633,
"formula_full": "Li4 Fe8 F28",
"formula_reduced": "LiFe2F7",
"formula_anonymous": "AB2C7",
"energy": -235.47706639,
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"spacegroup": 33
},
{
"id": "mp-1238493",
"created_at": "2022-09-04T14:47:04.552257Z",
"structure_string": "Mo2 H16 N4 O10 F4\n1.0\n6.631231 0.000000 0.000000\n0.375875 7.457916 0.000000\n2.771996 1.078799 8.263679\nMo H N O F\n2 16 4 10 4\ndirect\n0.190397 0.264439 0.734015 Mo\n0.809603 0.735561 0.265985 Mo\n0.305478 0.726837 0.460111 H\n0.694522 0.273163 0.539889 H\n0.168427 0.835130 0.621528 H\n0.831573 0.164870 0.378472 H\n0.350170 0.652755 0.076447 H\n0.649830 0.347245 0.923553 H\n0.076681 0.629924 0.599122 H\n0.923319 0.370076 0.400878 H\n0.534126 0.351478 0.971880 H\n0.465874 0.648522 0.028120 H\n0.428595 0.118195 0.216662 H\n0.571405 0.881805 0.783338 H\n0.516289 0.377257 0.387364 H\n0.483711 0.622743 0.612636 H\n0.170027 0.269294 0.033841 H\n0.829973 0.730706 0.966159 H\n0.210767 0.708135 0.581615 N\n0.789233 0.291865 0.418385 N\n0.299253 0.183640 0.188877 N\n0.700747 0.816360 0.811123 N\n0.097841 0.057507 0.650940 O\n0.902159 0.942493 0.349060 O\n0.041680 0.041566 0.828708 O\n0.958320 0.958434 0.171292 O\n0.116438 0.327612 0.944937 O\n0.883562 0.672388 0.055063 O\n0.324101 0.605470 0.678171 O\n0.675899 0.394530 0.321829 O\n0.457413 0.212221 0.708209 O\n0.542587 0.787779 0.291791 O\n0.294498 0.353123 0.482814 F\n0.705502 0.646877 0.517186 F\n0.960114 0.430169 0.701154 F\n0.039886 0.569831 0.298846 F\n",
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"elements": [
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],
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"density": 2.031667586488185,
"density_atomic": 0.08808813547633873,
"volume": 408.68159832568966,
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"formula_full": "Mo2 H16 N4 O10 F4",
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{
"id": "mp-1223576",
"created_at": "2022-09-04T14:47:10.316009Z",
"structure_string": "La1 Ce1 Mo12 S16\n1.0\n6.518988 0.000000 0.000000\n0.128449 6.522415 0.000000\n0.266620 0.268770 13.059046\nLa Ce Mo S\n1 1 12 16\ndirect\n0.000000 0.000000 0.500000 La\n0.000000 0.000000 0.000000 Ce\n0.225857 0.420211 0.782113 Mo\n0.225570 0.418853 0.280772 Mo\n0.563435 0.226379 0.710341 Mo\n0.562960 0.225025 0.209277 Mo\n0.419538 0.564000 0.613179 Mo\n0.419024 0.563066 0.111501 Mo\n0.774430 0.581147 0.719228 Mo\n0.774143 0.579789 0.217887 Mo\n0.437040 0.774975 0.790723 Mo\n0.436565 0.773621 0.289659 Mo\n0.580976 0.436934 0.888499 Mo\n0.580462 0.436000 0.386821 Mo\n0.749727 0.376454 0.563411 S\n0.751814 0.372859 0.062722 S\n0.126501 0.749372 0.688101 S\n0.126109 0.752318 0.186204 S\n0.373294 0.126531 0.876864 S\n0.376311 0.125837 0.374548 S\n0.248186 0.627141 0.937278 S\n0.250273 0.623546 0.436589 S\n0.873891 0.247682 0.813796 S\n0.873499 0.250628 0.311899 S\n0.623689 0.874163 0.625452 S\n0.626706 0.873469 0.123136 S\n0.243955 0.244573 0.622248 S\n0.241377 0.242305 0.120380 S\n0.758623 0.757695 0.879620 S\n0.756045 0.755427 0.377752 S\n",
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"formula_full": "La1 Ce1 Mo12 S16",
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{
"id": "mp-758353",
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"structure_string": "Li4 P4 W4 O20\n1.0\n6.659246 0.000000 0.000000\n0.000000 7.541178 0.000000\n0.000000 0.000000 7.613600\nLi P W O\n4 4 4 20\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.000000 0.000000 Li\n0.000000 0.500000 0.500000 Li\n0.500000 0.500000 0.500000 Li\n0.750000 0.124961 0.630041 P\n0.250000 0.375039 0.130041 P\n0.750000 0.624961 0.869959 P\n0.250000 0.875039 0.369959 P\n0.250000 0.144454 0.729532 W\n0.750000 0.355546 0.229532 W\n0.250000 0.644454 0.770468 W\n0.750000 0.855546 0.270468 W\n0.250000 0.047893 0.475766 O\n0.750000 0.100308 0.175484 O\n0.934787 0.130712 0.753817 O\n0.565213 0.130712 0.753817 O\n0.250000 0.206972 0.009148 O\n0.750000 0.293028 0.509148 O\n0.065213 0.369288 0.253817 O\n0.434787 0.369288 0.253817 O\n0.250000 0.399692 0.675484 O\n0.750000 0.452107 0.975766 O\n0.250000 0.547893 0.024234 O\n0.750000 0.600308 0.324516 O\n0.565213 0.630712 0.746183 O\n0.934787 0.630712 0.746183 O\n0.250000 0.706972 0.490852 O\n0.750000 0.793028 0.990852 O\n0.065213 0.869288 0.246183 O\n0.434787 0.869288 0.246183 O\n0.250000 0.899692 0.824516 O\n0.750000 0.952107 0.524234 O\n",
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"formula_full": "Li4 P4 W4 O20",
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"spacegroup": 62
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{
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"created_at": "2022-09-04T14:47:03.978383Z",
"structure_string": "Gd4 In2 Pd4\n1.0\n7.772467 0.000000 0.000000\n0.000000 7.772467 0.000000\n0.000000 0.000000 3.802592\nGd In Pd\n4 2 4\ndirect\n0.325916 0.825916 0.500000 Gd\n0.825916 0.674084 0.500000 Gd\n0.174084 0.325916 0.500000 Gd\n0.674084 0.174084 0.500000 Gd\n0.000000 0.000000 0.000000 In\n0.500000 0.500000 0.000000 In\n0.371840 0.128160 0.000000 Pd\n0.871840 0.371840 0.000000 Pd\n0.128160 0.628160 0.000000 Pd\n0.628160 0.871840 0.000000 Pd\n",
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},
{
"id": "mp-754656",
"created_at": "2022-09-04T14:47:04.103445Z",
"structure_string": "Li2 Mn2 O4\n1.0\n-2.756215 1.434858 -0.015106\n-2.744379 -4.281834 -0.008408\n0.381912 1.422713 4.904634\nLi Mn O\n2 2 4\ndirect\n0.999999 0.499999 0.500000 Li\n0.499999 0.999999 0.500000 Li\n0.500000 0.500002 0.000000 Mn\n0.000003 0.000001 0.000001 Mn\n0.524537 0.252215 0.231730 O\n0.024536 0.752214 0.231733 O\n0.475463 0.747784 0.768269 O\n0.975463 0.247785 0.768266 O\n",
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{
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"structure_string": "Rb12 Ca1 Cl4 O4\n1.0\n7.968209 -0.679456 0.000000\n-0.696773 8.389664 0.000000\n0.000000 0.000000 11.355682\nRb Ca Cl O\n12 1 4 4\ndirect\n0.098230 0.500457 0.250000 Rb\n0.243553 0.165066 0.486576 Rb\n0.243553 0.165066 0.013424 Rb\n0.289456 0.691287 0.950396 Rb\n0.289456 0.691287 0.549604 Rb\n0.451846 0.956101 0.250000 Rb\n0.562682 0.045798 0.750000 Rb\n0.734877 0.301760 0.031197 Rb\n0.734877 0.301760 0.468803 Rb\n0.771987 0.844853 0.051225 Rb\n0.771987 0.844853 0.448775 Rb\n0.854998 0.600499 0.750000 Rb\n0.103363 0.321091 0.750000 Ca\n0.929437 0.129579 0.250000 Cl\n0.506890 0.506288 0.250000 Cl\n0.459200 0.412558 0.750000 Cl\n0.048523 0.980971 0.750000 Cl\n0.024511 0.425627 0.906345 O\n0.024511 0.425627 0.593655 O\n0.511365 0.994735 0.999983 O\n0.511365 0.994735 0.500017 O\n",
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"elements": [
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],
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"formula_full": "Rb12 Ca1 Cl4 O4",
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{
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"structure_string": "Li4 Mn3 Cr5 O16\n1.0\n2.923148 5.069547 0.000000\n-2.923148 5.069547 0.000000\n0.000000 0.086259 9.450303\nLi Mn Cr O\n4 3 5 16\ndirect\n0.670248 0.670248 0.892344 Li\n0.996811 0.996811 0.998749 Li\n0.999295 0.999295 0.496114 Li\n0.335731 0.335731 0.391546 Li\n0.829860 0.829860 0.215278 Mn\n0.661959 0.169291 0.714434 Mn\n0.169291 0.661959 0.714434 Mn\n0.830294 0.337652 0.211159 Cr\n0.663256 0.663256 0.486603 Cr\n0.337652 0.830294 0.211159 Cr\n0.168851 0.168851 0.713908 Cr\n0.331708 0.331708 0.986138 Cr\n0.832480 0.322596 0.600503 O\n0.520708 0.520708 0.338702 O\n0.672654 0.672654 0.103905 O\n0.995037 0.995037 0.310014 O\n0.995120 0.995120 0.811530 O\n0.322596 0.832480 0.600503 O\n0.961619 0.521742 0.338299 O\n0.521742 0.961619 0.338299 O\n0.164341 0.164341 0.103214 O\n0.837680 0.837680 0.603825 O\n0.486502 0.039465 0.839330 O\n0.039465 0.486502 0.839330 O\n0.338907 0.338907 0.607697 O\n0.672081 0.162631 0.101919 O\n0.481889 0.481889 0.837035 O\n0.162631 0.672081 0.101919 O\n",
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"volume": 280.0887640236898,
"volume_molar": 6.024049865161013,
"formula_full": "Li4 Mn3 Cr5 O16",
"formula_reduced": "Li4Mn3Cr5O16",
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"spacegroup": 8
},
{
"id": "mp-1042494",
"created_at": "2022-09-04T14:47:04.105396Z",
"structure_string": "Ba1 Al1 Co1 Cu1 O5\n1.0\n3.716445 0.000000 0.000000\n0.000000 3.716445 0.000000\n0.000000 0.000000 8.131251\nBa Al Co Cu O\n1 1 1 1 5\ndirect\n0.000000 0.000000 0.029088 Ba\n0.000000 0.000000 0.492840 Al\n0.500000 0.500000 0.696216 Co\n0.500000 0.500000 0.289227 Cu\n0.000000 0.500000 0.596886 O\n0.500000 0.000000 0.596886 O\n0.000000 0.500000 0.285178 O\n0.500000 0.000000 0.285178 O\n0.500000 0.500000 0.916420 O\n",
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],
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"volume": 112.30854151740424,
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"formula_full": "Ba1 Al1 Co1 Cu1 O5",
"formula_reduced": "BaAlCoCuO5",
"formula_anonymous": "ABCDE5",
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},
{
"id": "mp-867825",
"created_at": "2022-09-04T14:47:04.106008Z",
"structure_string": "Li4 Mn4 P8 O32\n1.0\n4.801218 0.000000 -0.060090\n0.000000 17.059082 0.000000\n-0.408249 0.000000 6.604364\nLi Mn P O\n4 4 8 32\ndirect\n0.213794 0.884927 0.500522 Li\n0.286206 0.384927 0.999478 Li\n0.713794 0.615073 0.000522 Li\n0.786206 0.115073 0.499478 Li\n0.205581 0.869762 0.012245 Mn\n0.294419 0.369762 0.487755 Mn\n0.705581 0.630238 0.512245 Mn\n0.794419 0.130238 0.987755 Mn\n0.172920 0.712188 0.270746 P\n0.225785 0.534347 0.725952 P\n0.274215 0.034347 0.774048 P\n0.327080 0.212188 0.229254 P\n0.672920 0.787812 0.770746 P\n0.725785 0.965653 0.225952 P\n0.774215 0.465653 0.274048 P\n0.827080 0.287812 0.729254 P\n0.010272 0.192462 0.187040 O\n0.021561 0.692871 0.465339 O\n0.059387 0.671641 0.077930 O\n0.119285 0.070473 0.946188 O\n0.081061 0.434434 0.287561 O\n0.148496 0.052338 0.556738 O\n0.137047 0.803509 0.244139 O\n0.216429 0.443085 0.705695 O\n0.283571 0.943085 0.794305 O\n0.351504 0.552338 0.943262 O\n0.380715 0.570473 0.553812 O\n0.362953 0.303509 0.255861 O\n0.418939 0.934434 0.212439 O\n0.440613 0.171641 0.422070 O\n0.510272 0.307538 0.687040 O\n0.478439 0.192871 0.034661 O\n0.521561 0.807129 0.965339 O\n0.489728 0.692462 0.312960 O\n0.559387 0.828359 0.577930 O\n0.581061 0.065566 0.787561 O\n0.637047 0.696491 0.744139 O\n0.619285 0.429527 0.446188 O\n0.648496 0.447662 0.056738 O\n0.716429 0.056915 0.205695 O\n0.783571 0.556915 0.294305 O\n0.862953 0.196491 0.755861 O\n0.851504 0.947662 0.443262 O\n0.918939 0.565566 0.712439 O\n0.880715 0.929527 0.053812 O\n0.940613 0.328359 0.922070 O\n0.978439 0.307129 0.534661 O\n0.989728 0.807538 0.812960 O\n",
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"formula_full": "Li4 Mn4 P8 O32",
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}