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{
"id": "mp-1213449",
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"structure_string": "K8 Te4 Mo12 O60\n1.0\n9.688836 0.000000 0.000000\n0.000000 10.357539 0.000000\n0.000000 5.939623 15.639935\nK Te Mo O\n8 4 12 60\ndirect\n0.366984 0.583745 0.600953 K\n0.633016 0.416255 0.399047 K\n0.866984 0.416255 0.899047 K\n0.133016 0.583745 0.100953 K\n0.137878 0.235687 0.742254 K\n0.862122 0.764313 0.257746 K\n0.637878 0.764313 0.757746 K\n0.362122 0.235687 0.242254 K\n0.355973 0.937187 0.936688 Te\n0.644027 0.062813 0.063312 Te\n0.855973 0.062813 0.563312 Te\n0.144027 0.937187 0.436688 Te\n0.755006 0.751331 0.508665 Mo\n0.244994 0.248669 0.491335 Mo\n0.255006 0.248669 0.991335 Mo\n0.744994 0.751331 0.008665 Mo\n0.001663 0.687398 0.661002 Mo\n0.998337 0.312602 0.338998 Mo\n0.501663 0.312602 0.838998 Mo\n0.498337 0.687398 0.161002 Mo\n0.251702 0.919044 0.658248 Mo\n0.748298 0.080956 0.341752 Mo\n0.751702 0.080956 0.841752 Mo\n0.248298 0.919044 0.158248 Mo\n0.025338 0.103261 0.600185 O\n0.974662 0.896739 0.399815 O\n0.525338 0.896739 0.899815 O\n0.474662 0.103261 0.100185 O\n0.218830 0.631276 0.899748 O\n0.781170 0.368724 0.100252 O\n0.718830 0.368724 0.600252 O\n0.281170 0.631276 0.399748 O\n0.093172 0.810727 0.709144 O\n0.906828 0.189273 0.290856 O\n0.593172 0.189273 0.790856 O\n0.406828 0.810727 0.209144 O\n0.123140 0.310549 0.916919 O\n0.876860 0.689451 0.083081 O\n0.623140 0.689451 0.583081 O\n0.376860 0.310549 0.416919 O\n0.864692 0.870988 0.584581 O\n0.135308 0.129012 0.415419 O\n0.364692 0.129012 0.915419 O\n0.635308 0.870988 0.084581 O\n0.802248 0.937462 0.946805 O\n0.197752 0.062538 0.053195 O\n0.302248 0.062538 0.553195 O\n0.697752 0.937462 0.446805 O\n0.121859 0.553783 0.682248 O\n0.878141 0.446217 0.317752 O\n0.621859 0.446217 0.817752 O\n0.378141 0.553783 0.182248 O\n0.283346 0.005394 0.728056 O\n0.716654 0.994606 0.271944 O\n0.783346 0.994606 0.771944 O\n0.216654 0.005394 0.228056 O\n0.379020 0.374056 0.758221 O\n0.620980 0.625944 0.241779 O\n0.879020 0.625944 0.741779 O\n0.120980 0.374056 0.258221 O\n0.383852 0.796995 0.677344 O\n0.616148 0.203005 0.322656 O\n0.883852 0.203005 0.822656 O\n0.116148 0.796995 0.177344 O\n0.271693 0.327173 0.566915 O\n0.728307 0.672827 0.433085 O\n0.771693 0.672827 0.933085 O\n0.228307 0.327173 0.066915 O\n0.187534 0.910057 0.899044 O\n0.812466 0.089943 0.100956 O\n0.687534 0.089943 0.600956 O\n0.312466 0.910057 0.399044 O\n0.341818 0.663818 0.894132 O\n0.658182 0.336182 0.105868 O\n0.841818 0.336182 0.605868 O\n0.158182 0.663818 0.394132 O\n0.148193 0.837876 0.556155 O\n0.851807 0.162124 0.443845 O\n0.648193 0.162124 0.943845 O\n0.351807 0.837876 0.056155 O\n0.913243 0.649541 0.566299 O\n0.086757 0.350459 0.433701 O\n0.413243 0.350459 0.933701 O\n0.586757 0.649541 0.066299 O\n",
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"elements": [
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],
"chemical_system": "K-Mo-O-Te",
"density": 3.10462953587371,
"density_atomic": 0.05352000683499835,
"volume": 1569.5065260169185,
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"formula_full": "K8 Te4 Mo12 O60",
"formula_reduced": "K2Te(MoO5)3",
"formula_anonymous": "AB2C3D15",
"energy": -564.06321284,
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"updated_at": "2021-11-28T01:36:48.513000Z",
"spacegroup": 14
},
{
"id": "mp-1220828",
"created_at": "2022-09-04T14:45:07.995031Z",
"structure_string": "Nb16 Pb12 O48 F8\n1.0\n9.127061 -9.142731 0.000000\n9.127061 9.142731 0.000000\n0.000000 0.000000 7.584243\nNb Pb O F\n16 12 48 8\ndirect\n0.049153 0.736577 0.500000 Nb\n0.947153 0.254208 0.500000 Nb\n0.456293 0.227643 0.000000 Nb\n0.556587 0.747862 0.000000 Nb\n0.263423 0.950847 0.500000 Nb\n0.745792 0.052847 0.500000 Nb\n0.772357 0.543707 0.000000 Nb\n0.252138 0.443413 0.000000 Nb\n0.801993 0.800572 0.750828 Nb\n0.199428 0.198007 0.750828 Nb\n0.697216 0.302784 0.249929 Nb\n0.301080 0.698920 0.250683 Nb\n0.199428 0.198007 0.249172 Nb\n0.801993 0.800572 0.249172 Nb\n0.301080 0.698920 0.749317 Nb\n0.697216 0.302784 0.750071 Nb\n0.501395 0.498605 0.760080 Pb\n0.009030 0.990970 0.262181 Pb\n0.501395 0.498605 0.239920 Pb\n0.009030 0.990970 0.737819 Pb\n0.561115 0.786402 0.500000 Pb\n0.437785 0.200179 0.500000 Pb\n0.940509 0.287727 0.000000 Pb\n0.062526 0.705967 0.000000 Pb\n0.213598 0.438885 0.500000 Pb\n0.799821 0.562215 0.500000 Pb\n0.712273 0.059491 0.000000 Pb\n0.294033 0.937474 0.000000 Pb\n0.947679 0.801021 0.696252 O\n0.052974 0.209035 0.686110 O\n0.551344 0.297569 0.190150 O\n0.446737 0.705635 0.190816 O\n0.052974 0.209035 0.313890 O\n0.947679 0.801021 0.303748 O\n0.446737 0.705635 0.809184 O\n0.551344 0.297569 0.809850 O\n0.198979 0.052321 0.696252 O\n0.790965 0.947026 0.686110 O\n0.702431 0.448656 0.190150 O\n0.294365 0.553263 0.190816 O\n0.790965 0.947026 0.313890 O\n0.198979 0.052321 0.303748 O\n0.294365 0.553263 0.809184 O\n0.702431 0.448656 0.809850 O\n0.641585 0.799901 0.809149 O\n0.354989 0.199595 0.809684 O\n0.855983 0.299919 0.310706 O\n0.143157 0.701037 0.307748 O\n0.354989 0.199595 0.190316 O\n0.641585 0.799901 0.190851 O\n0.143157 0.701037 0.692252 O\n0.855983 0.299919 0.689294 O\n0.200099 0.358415 0.809149 O\n0.800405 0.645011 0.809684 O\n0.700081 0.144017 0.310706 O\n0.298963 0.856843 0.307748 O\n0.800405 0.645011 0.190316 O\n0.200099 0.358415 0.190851 O\n0.298963 0.856843 0.692252 O\n0.700081 0.144017 0.689294 O\n0.100881 0.899119 0.500000 O\n0.889485 0.110515 0.500000 O\n0.392875 0.396690 0.000000 O\n0.603310 0.607125 0.000000 O\n0.327728 0.672272 0.500000 O\n0.670854 0.329146 0.500000 O\n0.169021 0.175085 0.000000 O\n0.824915 0.830979 0.000000 O\n0.753651 0.753833 0.500000 O\n0.246167 0.246349 0.500000 O\n0.744362 0.255638 0.000000 O\n0.253625 0.746375 0.000000 O\n0.966870 0.620208 0.500000 O\n0.531193 0.109803 0.000000 O\n0.379792 0.033130 0.500000 O\n0.890197 0.468807 0.000000 O\n0.582113 0.591817 0.500000 F\n0.408183 0.417887 0.500000 F\n0.908914 0.091086 0.000000 F\n0.090944 0.909056 0.000000 F\n0.026051 0.391505 0.500000 F\n0.469201 0.885142 0.000000 F\n0.608495 0.973949 0.500000 F\n0.114858 0.530799 0.000000 F\n",
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"elements": [
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"O",
"F"
],
"chemical_system": "F-Nb-O-Pb",
"density": 6.4189323935038,
"density_atomic": 0.06636363344559815,
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"volume_molar": 9.074459078460002,
"formula_full": "Nb16 Pb12 O48 F8",
"formula_reduced": "Nb4Pb3(O6F)2",
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"updated_at": "2021-11-28T01:36:52.792000Z",
"spacegroup": 38
},
{
"id": "mp-685439",
"created_at": "2022-09-04T14:45:07.620960Z",
"structure_string": "Li14 Ni42 P28\n1.0\n7.199749 0.000000 0.000000\n0.000000 8.988827 0.000000\n0.000000 0.000169 15.577165\nLi Ni P\n14 42 28\ndirect\n0.243570 0.500088 0.834087 Li\n0.756430 0.500088 0.834087 Li\n0.500000 0.329417 0.551602 Li\n0.000000 0.008420 0.887912 Li\n0.500000 0.998826 0.668536 Li\n0.000000 0.000258 0.663794 Li\n0.253529 0.998586 0.334113 Li\n0.746471 0.998586 0.334113 Li\n0.500000 0.832309 0.050065 Li\n0.000000 0.660696 0.557372 Li\n0.000000 0.510215 0.388603 Li\n0.500000 0.498717 0.167694 Li\n0.000000 0.499589 0.167066 Li\n0.500000 0.163732 0.060331 Li\n0.258285 0.801799 0.917602 Ni\n0.741715 0.801799 0.917602 Ni\n0.500000 0.756500 0.804966 Ni\n0.000000 0.758579 0.804555 Ni\n0.246032 0.475275 0.640958 Ni\n0.753968 0.475275 0.640958 Ni\n0.000000 0.415269 0.974918 Ni\n0.500000 0.411383 0.978117 Ni\n0.500000 0.325739 0.719248 Ni\n0.000000 0.327827 0.715315 Ni\n0.000000 0.352217 0.538493 Ni\n0.255545 0.299432 0.418938 Ni\n0.744455 0.299432 0.418938 Ni\n0.000000 0.258919 0.307034 Ni\n0.500000 0.253903 0.306109 Ni\n0.242873 0.223585 0.941425 Ni\n0.757127 0.223585 0.941425 Ni\n0.250219 0.155750 0.785759 Ni\n0.749781 0.155750 0.785759 Ni\n0.251264 0.098328 0.529671 Ni\n0.748736 0.098328 0.529671 Ni\n0.500000 0.019244 0.904116 Ni\n0.247035 0.977644 0.141928 Ni\n0.752965 0.977644 0.141928 Ni\n0.500000 0.907532 0.476840 Ni\n0.000000 0.914823 0.477495 Ni\n0.500000 0.826976 0.216252 Ni\n0.000000 0.827759 0.217314 Ni\n0.000000 0.839016 0.040712 Ni\n0.253819 0.742794 0.684966 Ni\n0.746181 0.742794 0.684966 Ni\n0.250986 0.724493 0.439375 Ni\n0.749014 0.724493 0.439375 Ni\n0.250280 0.655228 0.284103 Ni\n0.749720 0.655228 0.284103 Ni\n0.500000 0.646326 0.561837 Ni\n0.246544 0.599974 0.028558 Ni\n0.753456 0.599974 0.028558 Ni\n0.500000 0.513392 0.392370 Ni\n0.249190 0.244085 0.186555 Ni\n0.750810 0.244085 0.186555 Ni\n0.000000 0.154444 0.062856 Ni\n0.500000 0.643253 0.936696 P\n0.000000 0.655559 0.938100 P\n0.500000 0.578659 0.704094 P\n0.000000 0.582636 0.708326 P\n0.257458 0.502723 0.499280 P\n0.742542 0.502723 0.499280 P\n0.500000 0.264310 0.858233 P\n0.000000 0.273153 0.853021 P\n0.249692 0.225512 0.650099 P\n0.750308 0.225512 0.650099 P\n0.500000 0.141675 0.437441 P\n0.000000 0.155541 0.440783 P\n0.500000 0.078702 0.207497 P\n0.000000 0.085283 0.207255 P\n0.243364 0.000917 0.001588 P\n0.756636 0.000917 0.001588 P\n0.252586 0.910803 0.788266 P\n0.747414 0.910803 0.788266 P\n0.251791 0.859692 0.561131 P\n0.748209 0.859692 0.561131 P\n0.500000 0.763958 0.353460 P\n0.000000 0.772801 0.355824 P\n0.247370 0.727476 0.148858 P\n0.752630 0.727476 0.148858 P\n0.253242 0.410721 0.289609 P\n0.746758 0.410721 0.289609 P\n0.245669 0.361316 0.062007 P\n0.754331 0.361316 0.062007 P\n",
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"elements": [
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"formula_full": "Li14 Ni42 P28",
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{
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"structure_string": "Sr12 Gd8 B16 O48\n1.0\n7.424849 0.000000 0.000000\n0.000000 8.767140 0.000000\n0.000000 0.000000 16.500262\nSr Gd B O\n12 8 16 48\ndirect\n0.028730 0.329994 0.457781 Sr\n0.971270 0.670006 0.957781 Sr\n0.528730 0.170006 0.457781 Sr\n0.471270 0.829994 0.957781 Sr\n0.178493 0.847474 0.413745 Sr\n0.821507 0.152526 0.913745 Sr\n0.678493 0.652526 0.413745 Sr\n0.321507 0.347474 0.913745 Sr\n0.313179 0.351683 0.664196 Sr\n0.686821 0.648317 0.164196 Sr\n0.813179 0.148317 0.664196 Sr\n0.186821 0.851683 0.164196 Sr\n0.318537 0.466104 0.289618 Gd\n0.681463 0.533896 0.789618 Gd\n0.818537 0.033896 0.289618 Gd\n0.181463 0.966104 0.789618 Gd\n0.030345 0.330013 0.119747 Gd\n0.969655 0.669987 0.619747 Gd\n0.530345 0.169987 0.119747 Gd\n0.469655 0.830013 0.619747 Gd\n0.170483 0.062550 0.998126 B\n0.829517 0.937450 0.498126 B\n0.670483 0.437450 0.998126 B\n0.329517 0.562550 0.498126 B\n0.007088 0.373087 0.786402 B\n0.992912 0.626913 0.286402 B\n0.507088 0.126913 0.786402 B\n0.492912 0.873087 0.286402 B\n0.160344 0.044768 0.585325 B\n0.839656 0.955232 0.085325 B\n0.660344 0.455232 0.585325 B\n0.339656 0.544768 0.085325 B\n0.215026 0.148951 0.287270 B\n0.784974 0.851049 0.787270 B\n0.715026 0.351049 0.287270 B\n0.284974 0.648951 0.787270 B\n0.240937 0.222357 0.213302 O\n0.759063 0.777643 0.713302 O\n0.740937 0.277643 0.213302 O\n0.259063 0.722357 0.713302 O\n0.093250 0.191106 0.583856 O\n0.906750 0.808894 0.083856 O\n0.593250 0.308894 0.583856 O\n0.406750 0.691106 0.083856 O\n0.091155 0.206802 0.001594 O\n0.908845 0.793198 0.501594 O\n0.591155 0.293198 0.001594 O\n0.408845 0.706802 0.501594 O\n0.129508 0.010214 0.291463 O\n0.870492 0.989786 0.791463 O\n0.629508 0.489786 0.291463 O\n0.370492 0.510214 0.791463 O\n0.198574 0.501395 0.035205 O\n0.801426 0.498605 0.535205 O\n0.698574 0.998605 0.035205 O\n0.301426 0.001395 0.535205 O\n0.110304 0.241429 0.784125 O\n0.889696 0.758571 0.284125 O\n0.610304 0.258571 0.784125 O\n0.389696 0.741429 0.284125 O\n0.047728 0.551616 0.214895 O\n0.952272 0.448384 0.714895 O\n0.547728 0.948384 0.214895 O\n0.452272 0.051616 0.714895 O\n0.269538 0.226547 0.355209 O\n0.730462 0.773453 0.855209 O\n0.769538 0.273453 0.355209 O\n0.230462 0.726547 0.855209 O\n0.383206 0.463913 0.438118 O\n0.616794 0.536087 0.938118 O\n0.883206 0.036087 0.438118 O\n0.116794 0.963913 0.938118 O\n0.407658 0.439363 0.141130 O\n0.592342 0.560637 0.641130 O\n0.907658 0.060637 0.141130 O\n0.092342 0.939363 0.641130 O\n0.306890 0.028050 0.053115 O\n0.693110 0.971950 0.553115 O\n0.806890 0.471950 0.053115 O\n0.193110 0.528050 0.553115 O\n0.059605 0.570415 0.358778 O\n0.940395 0.429585 0.858778 O\n0.559605 0.929585 0.358778 O\n0.440395 0.070415 0.858778 O\n",
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"formula_full": "Sr12 Gd8 B16 O48",
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{
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