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{
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"results": [
{
"id": "mp-1255615",
"created_at": "2022-09-04T14:46:38.994305Z",
"structure_string": "Li16 V8 Si4 P8 O48\n1.0\n-7.776995 -4.492565 0.004922\n-2.592535 4.479859 -6.717533\n5.196755 -9.019182 -6.763487\nLi V Si P O\n16 8 4 8 48\ndirect\n0.964850 0.445048 0.297912 Li\n0.745509 0.757009 0.251095 Li\n0.655332 0.759100 0.493374 Li\n0.755655 0.758049 0.749613 Li\n0.452656 0.545888 0.209457 Li\n0.962253 0.032616 0.697615 Li\n0.844749 0.759011 0.993881 Li\n0.537120 0.031949 0.198126 Li\n0.440103 0.000698 0.809870 Li\n0.166934 0.223227 0.990079 Li\n0.533065 0.457056 0.803297 Li\n0.058093 0.997416 0.309691 Li\n0.265145 0.246545 0.245273 Li\n0.334282 0.224451 0.493139 Li\n0.235091 0.247219 0.744437 Li\n0.047051 0.545177 0.708586 Li\n0.748735 0.464131 0.108762 V\n0.249270 0.965542 0.108147 V\n0.751224 0.464296 0.608648 V\n0.751676 0.036437 0.389505 V\n0.250229 0.967072 0.607242 V\n0.747817 0.036576 0.889214 V\n0.255280 0.531970 0.394097 V\n0.243854 0.532446 0.893794 V\n0.453446 0.253151 0.001827 Si\n0.398411 0.896468 0.351263 Si\n0.102146 0.896865 0.851317 Si\n0.046036 0.253973 0.501651 Si\n0.948834 0.751287 0.501067 P\n0.897774 0.098066 0.146999 P\n0.551129 0.749979 0.000527 P\n0.604580 0.401492 0.351997 P\n0.895160 0.401172 0.851954 P\n0.602946 0.097434 0.646674 P\n0.102489 0.597924 0.149137 P\n0.396966 0.596761 0.648401 P\n0.930288 0.593914 0.170167 O\n0.851608 0.273602 0.161962 O\n0.845005 0.817447 0.413523 O\n0.662308 0.685415 0.085005 O\n0.850841 0.019151 0.036621 O\n0.946404 0.124942 0.428511 O\n0.837166 0.686668 0.585345 O\n0.457945 0.874735 0.067257 O\n0.946807 0.384675 0.573139 O\n0.919994 0.904267 0.829945 O\n0.829655 0.993463 0.232593 O\n0.671116 0.508319 0.266335 O\n0.580827 0.902069 0.329900 O\n0.553750 0.382732 0.073469 O\n0.650504 0.483656 0.461456 O\n0.828910 0.508377 0.766534 O\n0.325522 0.007262 0.261270 O\n0.656074 0.228825 0.337205 O\n0.360055 0.708118 0.337258 O\n0.843601 0.228613 0.837122 O\n0.341102 0.179537 0.090360 O\n0.849518 0.482800 0.961693 O\n0.341306 0.980580 0.466179 O\n0.432650 0.394429 0.330824 O\n0.569103 0.591716 0.670012 O\n0.648889 0.016138 0.536723 O\n0.147795 0.517773 0.038695 O\n0.655769 0.817272 0.914011 O\n0.653882 0.270948 0.660261 O\n0.148196 0.772573 0.160780 O\n0.351954 0.771051 0.658271 O\n0.171105 0.494385 0.235758 O\n0.669422 0.992616 0.732776 O\n0.351562 0.514113 0.538670 O\n0.454449 0.624661 0.937674 O\n0.431427 0.102306 0.668411 O\n0.328148 0.494684 0.735979 O\n0.176257 0.006075 0.760617 O\n0.068979 0.099653 0.169113 O\n0.047421 0.626450 0.440015 O\n0.552677 0.123768 0.928766 O\n0.158168 0.322390 0.409890 O\n0.039799 0.878569 0.567310 O\n0.160976 0.980136 0.965638 O\n0.341562 0.322875 0.910440 O\n0.157306 0.180893 0.590708 O\n0.139088 0.708101 0.837089 O\n0.067226 0.393756 0.831056 O\n",
"nsites": 84,
"nelements": 5,
"elements": [
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"V",
"Si",
"P",
"O"
],
"chemical_system": "Li-O-P-Si-V",
"density": 2.901432857053831,
"density_atomic": 0.08913135801624172,
"volume": 942.4292624902374,
"volume_molar": 6.756478184594283,
"formula_full": "Li16 V8 Si4 P8 O48",
"formula_reduced": "Li4V2Si(PO6)2",
"formula_anonymous": "AB2C2D4E12",
"energy": -632.61143269,
"energy_per_atom": -7.531088484404762,
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"energy_uncorrected": -586.03543269,
"band_gap": 1.9667000000000003,
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"updated_at": "2021-11-28T01:37:37.471000Z",
"spacegroup": 1
},
{
"id": "mp-1223698",
"created_at": "2022-09-04T14:47:02.168170Z",
"structure_string": "K2 Fe2 Se1 S3\n1.0\n-0.074820 0.022434 -5.451623\n-3.246014 -5.671388 1.397690\n-3.281963 5.679731 1.348915\nK Fe Se S\n2 2 1 3\ndirect\n0.244752 0.360731 0.640350 K\n0.744684 0.634090 0.351167 K\n0.248780 0.996379 0.009412 Fe\n0.756917 0.006167 0.002675 Fe\n0.401252 0.914383 0.685990 Se\n0.104402 0.296994 0.094582 S\n0.597821 0.085538 0.294950 S\n0.901392 0.705717 0.920874 S\n",
"nsites": 8,
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"elements": [
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"Se",
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],
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"density": 2.9839357731461917,
"density_atomic": 0.03938111437358533,
"volume": 203.14305796704312,
"volume_molar": 15.291951118679664,
"formula_full": "K2 Fe2 Se1 S3",
"formula_reduced": "K2Fe2SeS3",
"formula_anonymous": "AB2C2D3",
"energy": -42.8360372,
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"updated_at": "2021-11-28T01:37:50.307000Z",
"spacegroup": 1
},
{
"id": "mp-758402",
"created_at": "2022-09-04T14:46:38.907723Z",
"structure_string": "La11 V12 O36\n1.0\n-7.909699 0.000000 0.000000\n3.909727 8.837105 0.000000\n-0.021354 -3.480786 -10.599369\nLa V O\n11 12 36\ndirect\n0.940897 0.842446 0.592401 La\n0.603565 0.174002 0.925314 La\n0.729357 0.495663 0.745833 La\n0.097008 0.181409 0.931664 La\n0.769869 0.515875 0.258200 La\n0.437027 0.846090 0.597606 La\n0.571986 0.154689 0.403330 La\n0.235789 0.490612 0.739916 La\n0.267417 0.508621 0.255792 La\n0.065591 0.156454 0.406482 La\n0.387127 0.822200 0.077085 La\n0.670335 0.834087 0.837647 V\n0.834818 0.168306 0.667525 V\n0.830570 0.155154 0.166029 V\n0.335010 0.167127 0.666450 V\n0.161211 0.837333 0.840533 V\n0.500887 0.499258 0.497694 V\n0.669563 0.833217 0.329907 V\n0.506566 0.506890 0.000022 V\n0.332213 0.164871 0.165381 V\n0.000893 0.501002 0.500623 V\n0.166524 0.833077 0.331578 V\n0.995992 0.505765 0.003464 V\n0.936398 0.308993 0.848903 O\n0.789317 0.037046 0.985030 O\n0.897935 0.784272 0.810947 O\n0.736875 0.484463 0.962086 O\n0.903856 0.374017 0.618938 O\n0.545663 0.678032 0.940303 O\n0.765827 0.965584 0.720117 O\n0.437638 0.878991 0.841400 O\n0.580504 0.155728 0.702276 O\n0.913218 0.827726 0.369196 O\n0.775851 0.550368 0.504591 O\n0.397980 0.361056 0.820782 O\n0.537933 0.637829 0.681807 O\n0.734992 0.031077 0.487648 O\n0.869285 0.302179 0.342812 O\n0.120827 0.650426 0.895102 O\n0.780817 0.993368 0.234592 O\n0.455611 0.311158 0.562326 O\n0.547528 0.689723 0.436087 O\n0.211747 0.022288 0.772567 O\n0.875693 0.344183 0.106069 O\n0.581429 0.626656 0.179159 O\n0.462390 0.360164 0.314933 O\n0.268689 0.970063 0.514281 O\n0.135565 0.703867 0.660395 O\n0.560043 0.113096 0.156103 O\n0.423675 0.842225 0.297789 O\n0.088090 0.177966 0.630878 O\n0.224863 0.449702 0.492197 O\n0.251148 0.039858 0.286493 O\n0.429433 0.308405 0.050589 O\n0.097387 0.633385 0.387248 O\n0.103674 0.216345 0.174074 O\n0.246144 0.489360 0.031267 O\n0.223414 0.978736 0.004349 O\n0.075612 0.680544 0.159219 O\n",
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"elements": [
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"V",
"O"
],
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"density_atomic": 0.0796346412336688,
"volume": 740.88360399438,
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"formula_full": "La11 V12 O36",
"formula_reduced": "La11V12O36",
"formula_anonymous": "A11B12C36",
"energy": -531.14255862,
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{
"id": "mp-673654",
"created_at": "2022-09-04T14:46:38.883824Z",
"structure_string": "As24 S27\n1.0\n8.603995 0.000000 0.000000\n-1.685987 9.762626 0.000000\n-2.026026 -2.416400 22.000329\nAs S\n24 27\ndirect\n0.124086 0.378066 0.037763 As\n0.988611 0.506341 0.353095 As\n0.389928 0.205679 0.685781 As\n0.926200 0.263403 0.847769 As\n0.088175 0.869072 0.169364 As\n0.394458 0.167771 0.343096 As\n0.639551 0.989831 0.628520 As\n0.401684 0.649805 0.988060 As\n0.332119 0.727278 0.565434 As\n0.688694 0.839474 0.772065 As\n0.354198 0.156869 0.032886 As\n0.913599 0.753398 0.242803 As\n0.598285 0.749551 0.386519 As\n0.273885 0.235794 0.252433 As\n0.661496 0.524405 0.419182 As\n0.952279 0.126525 0.916944 As\n0.232228 0.799124 0.714862 As\n0.551868 0.380160 0.055265 As\n0.190555 0.923314 0.870932 As\n0.577675 0.030454 0.005288 As\n0.101884 0.814097 0.609068 As\n0.381237 0.403186 0.378539 As\n0.476481 0.977817 0.716751 As\n0.018927 0.355547 0.259103 As\n0.102910 0.707245 0.862531 S\n0.155379 0.512008 0.951186 S\n0.103521 0.586089 0.575374 S\n0.160383 0.144338 0.619440 S\n0.082460 0.099952 0.185803 S\n0.185840 0.797802 0.255350 S\n0.525826 0.751706 0.848222 S\n0.491581 0.939943 0.883809 S\n0.544030 0.487741 0.966033 S\n0.332168 0.358513 0.476763 S\n0.303864 0.805598 0.469856 S\n0.499902 0.495461 0.527724 S\n0.527007 0.175985 0.603842 S\n0.341906 0.497455 0.093894 S\n0.441281 0.091238 0.127937 S\n0.745155 0.221508 0.007127 S\n0.540422 0.886248 0.468903 S\n0.495280 0.253237 0.192027 S\n0.842533 0.933044 0.301339 S\n0.845309 0.105608 0.701721 S\n0.988037 0.239083 0.655467 S\n0.153217 0.975511 0.770906 S\n0.732633 0.520278 0.318988 S\n0.852065 0.872394 0.387770 S\n0.951340 0.268799 0.343034 S\n0.000930 0.560152 0.012253 S\n0.631316 0.692032 0.694514 S\n",
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{
"id": "mp-1232974",
"created_at": "2022-09-04T14:46:38.953597Z",
"structure_string": "Li1 Au4 Se4 Cl4 O12\n1.0\n4.473759 -0.091832 0.052662\n0.181285 9.843491 1.325580\n-0.095794 -0.424073 11.337380\nLi Au Se Cl O\n1 4 4 4 12\ndirect\n0.795670 0.243918 0.359240 Li\n0.988487 0.587722 0.184328 Au\n0.996187 0.998320 0.998971 Au\n0.008681 0.409740 0.812420 Au\n0.014010 0.999300 0.500220 Au\n0.707302 0.882520 0.261393 Se\n0.203078 0.709625 0.911727 Se\n0.784757 0.289973 0.079188 Se\n0.297207 0.117757 0.740655 Se\n0.352005 0.485012 0.670822 Cl\n0.668882 0.487515 0.333144 Cl\n0.283457 0.209048 0.452477 Cl\n0.713999 0.807290 0.534047 Cl\n0.653507 0.961822 0.118918 O\n0.683601 0.346436 0.936496 O\n0.016438 0.779792 0.245392 O\n0.080783 0.177993 0.062931 O\n0.054814 0.400539 0.127114 O\n0.906304 0.820379 0.932327 O\n0.303928 0.655491 0.056363 O\n0.983923 0.221575 0.754160 O\n0.892939 0.020257 0.321178 O\n0.937844 0.593544 0.870711 O\n0.345460 0.038003 0.882782 O\n0.104514 0.987680 0.680379 O\n",
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"formula_full": "Li1 Au4 Se4 Cl4 O12",
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{
"id": "mp-806962",
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"structure_string": "Li3 V4 O7 F5\n1.0\n5.061560 0.000000 0.000000\n-2.477565 -4.779417 0.000000\n0.145447 2.824513 -8.477201\nLi V O F\n3 4 7 5\ndirect\n0.796256 0.410230 0.600739 Li\n0.555975 0.425760 0.854754 Li\n0.437308 0.591357 0.138087 Li\n0.801361 0.988176 0.260803 V\n0.528055 0.021633 0.481238 V\n0.198758 0.949865 0.761048 V\n0.015475 0.026283 0.997923 V\n0.817460 0.899513 0.680680 O\n0.798248 0.070554 0.070180 O\n0.724182 0.497753 0.376542 O\n0.682791 0.869667 0.437501 O\n0.246700 0.506588 0.878939 O\n0.181181 0.901365 0.933024 O\n0.188423 0.132445 0.308201 O\n0.742767 0.483074 0.122917 F\n0.677548 0.151679 0.807709 F\n0.323723 0.882081 0.180976 F\n0.343076 0.111876 0.580164 F\n0.250090 0.507252 0.631316 F\n",
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{
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{
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{
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{
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"structure_string": "Mg1 Tl2 Pb16 Br18 O8\n1.0\n8.482053 0.032710 0.120161\n0.047323 12.601601 -0.043934\n0.182672 -0.042653 12.800738\nMg Tl Pb Br O\n1 2 16 18 8\ndirect\n0.809280 0.363988 0.906567 Mg\n0.661889 0.756822 0.749122 Tl\n0.330234 0.253255 0.248472 Tl\n0.874711 0.285261 0.113463 Pb\n0.355272 0.186960 0.610626 Pb\n0.188507 0.671132 0.018813 Pb\n0.626642 0.393035 0.667336 Pb\n0.653754 0.128627 0.797485 Pb\n0.643161 0.805848 0.382901 Pb\n0.171317 0.832640 0.475567 Pb\n0.822443 0.979039 0.164041 Pb\n0.362836 0.610501 0.301295 Pb\n0.165891 0.479466 0.649607 Pb\n0.818894 0.162119 0.504450 Pb\n0.358111 0.885276 0.195433 Pb\n0.354914 0.317252 0.873325 Pb\n0.187233 0.022653 0.835039 Pb\n0.654503 0.691333 0.113604 Pb\n0.825941 0.517646 0.330812 Pb\n0.890891 0.866916 0.961946 Br\n0.142694 0.127358 0.044810 Br\n0.115901 0.468133 0.134984 Br\n0.584633 0.437464 0.128333 Br\n0.397917 0.572464 0.859134 Br\n0.396240 0.626893 0.558729 Br\n0.110284 0.361573 0.455024 Br\n0.118338 0.035546 0.367255 Br\n0.592272 0.066195 0.366913 Br\n0.003442 0.754069 0.249171 Br\n0.872433 0.965148 0.626466 Br\n0.381273 0.927501 0.631029 Br\n0.892208 0.551634 0.849773 Br\n0.598041 0.367479 0.421602 Br\n0.399490 0.872706 0.932041 Br\n0.879890 0.630997 0.531146 Br\n0.604524 0.124521 0.061059 Br\n0.994365 0.257232 0.752025 Br\n0.625589 0.205794 0.629671 O\n0.376404 0.145638 0.791131 O\n0.380447 0.702866 0.139057 O\n0.633401 0.642293 0.293764 O\n0.630189 0.856332 0.202583 O\n0.362328 0.358827 0.689981 O\n0.622344 0.311819 0.836545 O\n0.372678 0.794749 0.355162 O\n",
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"Br",
"O"
],
"chemical_system": "Br-Mg-O-Pb-Tl",
"density": 6.451374726027132,
"density_atomic": 0.03289653096347809,
"volume": 1367.9253915848833,
"volume_molar": 18.30630946067175,
"formula_full": "Mg1 Tl2 Pb16 Br18 O8",
"formula_reduced": "MgTl2Pb16(Br9O4)2",
"formula_anonymous": "AB2C8D16E18",
"energy": -186.82989559,
"energy_per_atom": -4.151775457555556,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -181.33389559,
"band_gap": 1.0173,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:38.423000Z",
"spacegroup": 1
},
{
"id": "mp-1209754",
"created_at": "2022-09-04T14:46:39.384029Z",
"structure_string": "Rb2 Mg2 Cl6 O12\n1.0\n1.000313 6.099903 0.011286\n-5.951673 -1.237587 0.021810\n0.221732 -0.026973 13.175675\nRb Mg Cl O\n2 2 6 12\ndirect\n0.436217 0.276772 0.403545 Rb\n0.457189 0.223478 0.891431 Rb\n0.065777 0.914189 0.658134 Mg\n0.100101 0.882143 0.136857 Mg\n0.109852 0.550648 0.822950 Cl\n0.089388 0.606562 0.346392 Cl\n0.597058 0.415653 0.155465 Cl\n0.776128 0.915558 0.451941 Cl\n0.608922 0.433181 0.647193 Cl\n0.864593 0.961790 0.884204 Cl\n0.244702 0.795477 0.759536 O\n0.765399 0.705423 0.172997 O\n0.830482 0.969003 0.756811 O\n0.203371 0.853882 0.281267 O\n0.143173 0.542364 0.097406 O\n0.994844 0.050784 0.517888 O\n0.006317 0.346374 0.128450 O\n0.546029 0.892110 0.502365 O\n0.979886 0.947515 0.999998 O\n0.336215 0.223597 0.672648 O\n0.406087 0.138732 0.115507 O\n0.866970 0.592465 0.596314 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Rb",
"Mg",
"Cl",
"O"
],
"chemical_system": "Cl-Mg-O-Rb",
"density": 2.2434273457877927,
"density_atomic": 0.04761267579289453,
"volume": 462.0618277304038,
"volume_molar": 12.64818802916074,
"formula_full": "Rb2 Mg2 Cl6 O12",
"formula_reduced": "RbMg(ClO2)3",
"formula_anonymous": "ABC3D6",
"energy": -87.60871404,
"energy_per_atom": -3.9822142745454543,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -85.67671404,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0008473,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:41.365000Z",
"spacegroup": 1
}
]
}