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{
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{
"id": "mp-1215328",
"created_at": "2022-09-04T14:45:12.166604Z",
"structure_string": "Zr1 Ti2 Pb3 O9\n1.0\n2.869072 5.075497 0.000000\n-2.869072 5.075497 0.000000\n0.000000 0.088701 7.053489\nZr Ti Pb O\n1 2 3 9\ndirect\n0.017784 0.017784 0.509477 Zr\n0.347249 0.347249 0.174103 Ti\n0.682518 0.682518 0.841173 Ti\n0.660423 0.660423 0.317289 Pb\n0.990108 0.990108 0.003306 Pb\n0.329540 0.329540 0.670642 Pb\n0.210050 0.210050 0.354711 O\n0.543468 0.543468 0.018649 O\n0.866342 0.866342 0.702710 O\n0.040973 0.542309 0.021350 O\n0.377421 0.877054 0.690185 O\n0.690527 0.220241 0.341435 O\n0.542309 0.040973 0.021350 O\n0.877054 0.377421 0.690185 O\n0.220241 0.690527 0.341435 O\n",
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"formula_full": "Zr1 Ti2 Pb3 O9",
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},
{
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"created_at": "2022-09-04T14:40:15.425218Z",
"structure_string": "Mg6 As4 O16\n1.0\n3.060356 -5.719748 0.000000\n3.060356 5.719748 0.000000\n0.000000 0.000000 8.306164\nMg As O\n6 4 16\ndirect\n0.110702 0.389298 0.250000 Mg\n0.389298 0.110702 0.750000 Mg\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.889298 0.610702 0.750000 Mg\n0.610702 0.889298 0.250000 Mg\n0.879572 0.120428 0.615251 As\n0.120428 0.879572 0.384749 As\n0.620428 0.379572 0.115251 As\n0.379572 0.620428 0.884749 As\n0.351333 0.113655 0.500255 O\n0.113655 0.351333 0.499745 O\n0.386345 0.148667 0.999745 O\n0.148667 0.386345 0.000255 O\n0.999465 0.000535 0.249844 O\n0.500535 0.499465 0.749844 O\n0.746681 0.253319 0.227304 O\n0.753319 0.246681 0.727304 O\n0.253319 0.746681 0.772696 O\n0.246681 0.753319 0.272696 O\n0.499465 0.500535 0.250156 O\n0.000535 0.999465 0.750156 O\n0.851333 0.613655 0.999745 O\n0.613655 0.851333 0.000255 O\n0.886345 0.648667 0.500255 O\n0.648667 0.886345 0.499745 O\n",
"nsites": 26,
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"elements": [
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"As",
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],
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"density": 4.005914178191931,
"density_atomic": 0.08941162874103238,
"volume": 290.7899158766604,
"volume_molar": 6.735299249991568,
"formula_full": "Mg6 As4 O16",
"formula_reduced": "Mg3(AsO4)2",
"formula_anonymous": "A2B3C8",
"energy": -170.58557502,
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"updated_at": "2021-11-28T01:34:54.477000Z",
"spacegroup": 64
},
{
"id": "mp-779366",
"created_at": "2022-09-04T14:46:39.975675Z",
"structure_string": "Li4 Cr4 P16 O48\n1.0\n12.997663 0.000000 0.000000\n0.000000 7.345623 0.000000\n0.000000 6.927258 9.139198\nLi Cr P O\n4 4 16 48\ndirect\n0.226565 0.932079 0.052499 Li\n0.726565 0.067921 0.447501 Li\n0.273435 0.932079 0.552499 Li\n0.773435 0.067921 0.947501 Li\n0.297941 0.523347 0.436684 Cr\n0.797941 0.476653 0.063316 Cr\n0.202059 0.523347 0.936684 Cr\n0.702059 0.476653 0.563316 Cr\n0.614011 0.831929 0.241115 P\n0.130238 0.418991 0.694599 P\n0.911273 0.468913 0.703005 P\n0.899541 0.071422 0.226201 P\n0.399541 0.928578 0.273799 P\n0.411273 0.531087 0.796995 P\n0.630238 0.581009 0.805401 P\n0.114011 0.168071 0.258885 P\n0.885989 0.831929 0.741115 P\n0.369762 0.418991 0.194599 P\n0.588727 0.468913 0.203005 P\n0.600459 0.071422 0.726201 P\n0.100459 0.928578 0.773799 P\n0.088727 0.531087 0.296995 P\n0.869762 0.581009 0.305401 P\n0.385989 0.168071 0.758885 P\n0.878409 0.838179 0.252838 O\n0.895344 0.223284 0.821123 O\n0.428247 0.396456 0.729362 O\n0.314395 0.865848 0.212915 O\n0.685656 0.960352 0.115501 O\n0.137830 0.408903 0.828979 O\n0.648165 0.765593 0.388573 O\n0.905747 0.271982 0.064721 O\n0.507922 0.979646 0.194123 O\n0.020942 0.523161 0.618518 O\n0.213496 0.548027 0.580984 O\n0.333440 0.402187 0.920503 O\n0.833440 0.597813 0.579497 O\n0.007922 0.020354 0.305877 O\n0.713496 0.451973 0.919016 O\n0.405747 0.728018 0.435279 O\n0.520942 0.476839 0.881482 O\n0.148165 0.234407 0.111427 O\n0.637830 0.591097 0.671021 O\n0.185656 0.039648 0.384499 O\n0.814395 0.134152 0.287085 O\n0.928247 0.603544 0.770638 O\n0.378409 0.161821 0.247162 O\n0.395344 0.776716 0.678877 O\n0.604656 0.223284 0.321123 O\n0.621591 0.838179 0.752838 O\n0.071753 0.396456 0.229362 O\n0.185605 0.865848 0.712915 O\n0.814344 0.960352 0.615501 O\n0.362170 0.408903 0.328979 O\n0.851835 0.765593 0.888573 O\n0.479058 0.523161 0.118518 O\n0.594253 0.271982 0.564721 O\n0.286504 0.548027 0.080984 O\n0.992078 0.979646 0.694123 O\n0.166560 0.402187 0.420503 O\n0.666560 0.597813 0.079497 O\n0.786504 0.451973 0.419016 O\n0.979058 0.476839 0.381482 O\n0.492078 0.020354 0.805877 O\n0.094253 0.728018 0.935279 O\n0.351835 0.234407 0.611427 O\n0.862170 0.591097 0.171021 O\n0.314344 0.039648 0.884499 O\n0.685605 0.134152 0.787085 O\n0.571753 0.603544 0.270638 O\n0.104656 0.776716 0.178877 O\n0.121591 0.161821 0.747162 O\n",
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"elements": [
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"P",
"O"
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"chemical_system": "Cr-Li-O-P",
"density": 2.8532221316897357,
"density_atomic": 0.08251454368116753,
"volume": 872.57344933282,
"volume_molar": 7.29827796572357,
"formula_full": "Li4 Cr4 P16 O48",
"formula_reduced": "LiCr(PO3)4",
"formula_anonymous": "ABC4D12",
"energy": -553.6692832599999,
"energy_per_atom": -7.689851156388888,
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"updated_at": "2021-11-28T01:37:43.719000Z",
"spacegroup": 14
},
{
"id": "mp-19481",
"created_at": "2022-09-04T14:40:40.682131Z",
"structure_string": "Rb8 V4 P8 O32\n1.0\n7.183343 0.000000 0.000000\n0.000000 9.224833 0.000000\n0.000000 0.000000 13.268267\nRb V P O\n8 4 8 32\ndirect\n0.767086 0.389317 0.589432 Rb\n0.267086 0.110683 0.410568 Rb\n0.232914 0.889317 0.910568 Rb\n0.732914 0.610683 0.089432 Rb\n0.728842 0.169955 0.911129 Rb\n0.228842 0.330045 0.088871 Rb\n0.271158 0.669955 0.588871 Rb\n0.771158 0.830045 0.411129 Rb\n0.745004 0.245498 0.305501 V\n0.245004 0.254502 0.694499 V\n0.254996 0.745498 0.194499 V\n0.754996 0.754502 0.805501 V\n0.584995 0.007172 0.664923 P\n0.084995 0.492828 0.335077 P\n0.415005 0.507172 0.835077 P\n0.915005 0.992828 0.164923 P\n0.489374 0.528526 0.346712 P\n0.989374 0.971474 0.653288 P\n0.510626 0.028526 0.153288 P\n0.010626 0.471474 0.846712 P\n0.527727 0.921750 0.573771 O\n0.027727 0.578250 0.426229 O\n0.472273 0.421750 0.926229 O\n0.972273 0.078250 0.073771 O\n0.590324 0.919705 0.764994 O\n0.090324 0.580295 0.235006 O\n0.409676 0.419705 0.735006 O\n0.909676 0.080295 0.264994 O\n0.299125 0.431517 0.348637 O\n0.799125 0.068483 0.651363 O\n0.700875 0.931517 0.151363 O\n0.200875 0.568483 0.848637 O\n0.483979 0.152190 0.683822 O\n0.983979 0.347810 0.316178 O\n0.516021 0.652190 0.816178 O\n0.016021 0.847810 0.183822 O\n0.557407 0.171502 0.210428 O\n0.057407 0.328498 0.789572 O\n0.442593 0.671502 0.289572 O\n0.942593 0.828498 0.710428 O\n0.874232 0.560741 0.781386 O\n0.374232 0.939259 0.218614 O\n0.125768 0.060741 0.718614 O\n0.625768 0.439259 0.281386 O\n0.825448 0.801202 0.917188 O\n0.325448 0.698798 0.082812 O\n0.174552 0.301202 0.582812 O\n0.674552 0.198798 0.417188 O\n0.949376 0.441981 0.953015 O\n0.449376 0.058019 0.046985 O\n0.050624 0.941981 0.546985 O\n0.550624 0.558019 0.453015 O\n",
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"elements": [
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],
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"volume": 879.2235644308095,
"volume_molar": 10.1823232009832,
"formula_full": "Rb8 V4 P8 O32",
"formula_reduced": "Rb2V(PO4)2",
"formula_anonymous": "AB2C2D8",
"energy": -384.72553537,
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{
"id": "mp-562404",
"created_at": "2022-09-04T14:41:03.305940Z",
"structure_string": "Li4 Co6 Se8 O24\n1.0\n9.346486 0.000000 0.000000\n0.000000 7.866819 0.000000\n0.000000 3.559991 7.477151\nLi Co Se O\n4 6 8 24\ndirect\n0.639058 0.075289 0.099337 Li\n0.360942 0.924711 0.900663 Li\n0.860942 0.575289 0.099337 Li\n0.139058 0.424711 0.900663 Li\n0.993682 0.171421 0.296547 Co\n0.006318 0.828579 0.703453 Co\n0.493682 0.328579 0.703453 Co\n0.000000 0.000000 0.000000 Co\n0.500000 0.500000 0.000000 Co\n0.506318 0.671421 0.296547 Co\n0.827477 0.735613 0.401193 Se\n0.684006 0.874686 0.824087 Se\n0.184006 0.625314 0.175913 Se\n0.315994 0.125314 0.175913 Se\n0.672523 0.235613 0.401193 Se\n0.327477 0.764387 0.598807 Se\n0.172523 0.264387 0.598807 Se\n0.815994 0.374686 0.824087 Se\n0.152775 0.815448 0.967696 O\n0.581810 0.262763 0.211041 O\n0.918190 0.762763 0.211041 O\n0.868247 0.921467 0.835101 O\n0.896328 0.553082 0.858344 O\n0.662212 0.836721 0.321774 O\n0.368247 0.578533 0.164899 O\n0.337788 0.163279 0.678226 O\n0.081810 0.237237 0.788959 O\n0.162212 0.663279 0.678226 O\n0.396328 0.946918 0.141656 O\n0.900561 0.908708 0.455923 O\n0.103672 0.446918 0.141656 O\n0.599439 0.408708 0.455923 O\n0.631753 0.421467 0.835101 O\n0.418190 0.737237 0.788959 O\n0.347225 0.315448 0.967696 O\n0.131753 0.078533 0.164899 O\n0.847225 0.184552 0.032304 O\n0.400561 0.591292 0.544077 O\n0.603672 0.053082 0.858344 O\n0.837788 0.336721 0.321774 O\n0.652775 0.684552 0.032304 O\n0.099439 0.091292 0.544077 O\n",
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"formula_full": "Li4 Co6 Se8 O24",
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},
{
"id": "mp-1024067",
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"structure_string": "Na8 Zn4 S8\n1.0\n7.085120 0.000000 0.000000\n0.000000 6.878954 0.000000\n0.000000 0.490206 9.003987\nNa Zn S\n8 4 8\ndirect\n0.165763 0.946665 0.676976 Na\n0.665763 0.553335 0.323024 Na\n0.834237 0.053335 0.323024 Na\n0.334237 0.446665 0.676976 Na\n0.261875 0.990952 0.044833 Na\n0.761875 0.509048 0.955167 Na\n0.738125 0.009048 0.955167 Na\n0.238125 0.490952 0.044833 Na\n0.093112 0.653588 0.371831 Zn\n0.593112 0.846412 0.628169 Zn\n0.906888 0.346412 0.628169 Zn\n0.406888 0.153588 0.371831 Zn\n0.614402 0.193574 0.585825 S\n0.114402 0.306426 0.414175 S\n0.385598 0.806426 0.414175 S\n0.885598 0.693574 0.585825 S\n0.541231 0.252761 0.147997 S\n0.041231 0.247239 0.852003 S\n0.458769 0.747239 0.852003 S\n0.958769 0.752761 0.147997 S\n",
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],
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"volume": 438.83825034178864,
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"formula_full": "Na8 Zn4 S8",
"formula_reduced": "Na2ZnS2",
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{
"id": "mp-1043615",
"created_at": "2022-09-04T14:42:24.654003Z",
"structure_string": "Mn6 Zn2 P8 O28\n1.0\n7.541915 0.000000 0.000000\n0.000000 7.529579 0.000000\n0.000000 3.938019 9.085440\nMn Zn P O\n6 2 8 28\ndirect\n0.120964 0.808352 0.524812 Mn\n0.620964 0.191648 0.975188 Mn\n0.879036 0.191648 0.475188 Mn\n0.379036 0.808352 0.024812 Mn\n0.000000 0.000000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.500000 0.000000 Zn\n0.500000 0.500000 0.500000 Zn\n0.911358 0.408081 0.701636 P\n0.411358 0.591919 0.798364 P\n0.088642 0.591919 0.298364 P\n0.588642 0.408081 0.201636 P\n0.210880 0.148869 0.682701 P\n0.710880 0.851131 0.817299 P\n0.789120 0.851131 0.317299 P\n0.289120 0.148869 0.182701 P\n0.386344 0.222854 0.598751 O\n0.886344 0.777146 0.901249 O\n0.613656 0.777146 0.401249 O\n0.113656 0.222854 0.098751 O\n0.378067 0.723905 0.633436 O\n0.878067 0.276095 0.866564 O\n0.621933 0.276095 0.366564 O\n0.121933 0.723905 0.133436 O\n0.773003 0.376881 0.599587 O\n0.273003 0.623119 0.900413 O\n0.226997 0.623119 0.400413 O\n0.726997 0.376881 0.099587 O\n0.100967 0.341387 0.660041 O\n0.600967 0.658613 0.839959 O\n0.899033 0.658613 0.339959 O\n0.399033 0.341387 0.160041 O\n0.551291 0.612964 0.184459 O\n0.051291 0.387036 0.315541 O\n0.448709 0.387036 0.815541 O\n0.948709 0.612964 0.684459 O\n0.778685 0.965947 0.150570 O\n0.278685 0.034053 0.349430 O\n0.221315 0.034053 0.849430 O\n0.721315 0.965947 0.650570 O\n0.396943 0.040102 0.108172 O\n0.896943 0.959898 0.391828 O\n0.603057 0.959898 0.891828 O\n0.103057 0.040102 0.608172 O\n",
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"formula_full": "Mn6 Zn2 P8 O28",
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{
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