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{
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"structure_string": "K4 Be4 F12\n1.0\n4.509414 0.000000 0.000000\n0.000000 5.547817 0.000000\n0.000000 0.000000 12.214067\nK Be F\n4 4 12\ndirect\n0.281600 0.316261 0.359292 K\n0.218400 0.683739 0.859292 K\n0.718400 0.816261 0.140708 K\n0.781600 0.183739 0.640708 K\n0.155313 0.302315 0.069798 Be\n0.344687 0.697685 0.569798 Be\n0.844687 0.802315 0.430202 Be\n0.655313 0.197685 0.930202 Be\n0.230005 0.127858 0.161908 F\n0.269995 0.872142 0.661908 F\n0.769995 0.627858 0.338092 F\n0.730005 0.372142 0.838092 F\n0.221694 0.568487 0.089395 F\n0.278306 0.431513 0.589395 F\n0.778306 0.068487 0.410605 F\n0.721694 0.931513 0.910605 F\n0.807210 0.280356 0.043010 F\n0.692790 0.719644 0.543010 F\n0.192790 0.780356 0.456990 F\n0.307210 0.219644 0.956990 F\n",
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{
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"nsites": 32,
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"formula_full": "V8 C24",
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"spacegroup": 1
},
{
"id": "mp-11484",
"created_at": "2022-09-04T14:40:31.311680Z",
"structure_string": "Zr1 Ir1\n1.0\n3.317330 0.000000 0.000000\n0.000000 3.317330 0.000000\n0.000000 0.000000 3.317330\nZr Ir\n1 1\ndirect\n0.500000 0.500000 0.500000 Zr\n0.000000 0.000000 0.000000 Ir\n",
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"volume": 36.50614956080984,
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"formula_full": "Zr1 Ir1",
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"updated_at": "2021-11-28T01:34:57.543000Z",
"spacegroup": 221
},
{
"id": "mp-568865",
"created_at": "2022-09-04T14:40:16.616020Z",
"structure_string": "Zr4 Te4\n1.0\n3.803978 0.000000 0.000000\n0.000000 7.009676 0.000000\n0.000000 0.000000 7.450959\nZr Te\n4 4\ndirect\n0.750000 0.310854 0.991738 Zr\n0.750000 0.189146 0.491738 Zr\n0.250000 0.689146 0.008262 Zr\n0.250000 0.810854 0.508262 Zr\n0.250000 0.426704 0.709027 Te\n0.750000 0.573296 0.290973 Te\n0.250000 0.073296 0.209027 Te\n0.750000 0.926704 0.790973 Te\n",
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"density": 7.31570065291428,
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"formula_full": "Zr4 Te4",
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"updated_at": "2021-11-28T01:34:57.537000Z",
"spacegroup": 62
},
{
"id": "mp-1044765",
"created_at": "2022-09-04T14:40:53.163333Z",
"structure_string": "Pr2 Mn4 Zn2 O12\n1.0\n5.298374 0.000000 0.000000\n0.000000 5.439403 0.000000\n0.000000 0.000000 7.729599\nPr Mn Zn O\n2 4 2 12\ndirect\n0.010712 0.711123 0.000000 Pr\n0.510712 0.288877 0.500000 Pr\n0.999926 0.245465 0.750391 Mn\n0.999926 0.245465 0.249609 Mn\n0.499926 0.754535 0.250391 Mn\n0.499926 0.754535 0.749609 Mn\n0.485107 0.211888 0.000000 Zn\n0.985107 0.788112 0.500000 Zn\n0.076325 0.206926 0.500000 O\n0.221839 0.972886 0.802420 O\n0.221839 0.972886 0.197580 O\n0.305418 0.447160 0.192279 O\n0.305418 0.447160 0.807721 O\n0.373500 0.730101 0.500000 O\n0.576325 0.793074 0.000000 O\n0.721839 0.027114 0.697580 O\n0.721839 0.027114 0.302420 O\n0.805418 0.552840 0.692279 O\n0.805418 0.552840 0.307721 O\n0.873500 0.269899 0.000000 O\n",
"nsites": 20,
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"elements": [
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],
"chemical_system": "Mn-O-Pr-Zn",
"density": 6.1450415963012714,
"density_atomic": 0.0897799138564639,
"volume": 222.76697694291735,
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"formula_full": "Pr2 Mn4 Zn2 O12",
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"formula_anonymous": "ABC2D6",
"energy": -154.14678682,
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"spacegroup": 31
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{
"id": "mp-764791",
"created_at": "2022-09-04T14:40:10.576764Z",
"structure_string": "Li8 Mn4 Si8 O24\n1.0\n-2.891112 5.141476 -0.271093\n-8.638788 -4.858111 -0.000111\n-0.203854 0.362675 9.284194\nLi Mn Si O\n8 4 8 24\ndirect\n0.057434 0.411040 0.896630 Li\n0.557434 0.911039 0.896629 Li\n0.557451 0.088958 0.396622 Li\n0.057451 0.588957 0.396622 Li\n0.941028 0.326170 0.632105 Li\n0.441027 0.826171 0.632106 Li\n0.441050 0.173832 0.132094 Li\n0.941051 0.673832 0.132093 Li\n0.487513 0.753972 0.255626 Mn\n0.487481 0.246019 0.755614 Mn\n0.987516 0.253960 0.255623 Mn\n0.987483 0.746031 0.755612 Mn\n0.340424 0.470584 0.134123 Si\n0.840425 0.970583 0.134123 Si\n0.840416 0.029419 0.634124 Si\n0.340416 0.529419 0.634124 Si\n0.665788 0.469344 0.366124 Si\n0.165786 0.969344 0.366124 Si\n0.165777 0.030663 0.866117 Si\n0.665778 0.530663 0.866117 Si\n0.240934 0.397441 0.718288 O\n0.740940 0.897438 0.718287 O\n0.740947 0.102555 0.218294 O\n0.240942 0.602550 0.218294 O\n0.150198 0.359349 0.091810 O\n0.650205 0.859351 0.091805 O\n0.650185 0.140631 0.591809 O\n0.150178 0.640633 0.591814 O\n0.889572 0.386690 0.419327 O\n0.389569 0.886692 0.419330 O\n0.389574 0.113310 0.919326 O\n0.889577 0.613311 0.919322 O\n0.746137 0.381514 0.810702 O\n0.246131 0.881511 0.810700 O\n0.246156 0.118495 0.310701 O\n0.746163 0.618491 0.310702 O\n0.538192 0.388239 0.230093 O\n0.038190 0.888243 0.230092 O\n0.038179 0.111763 0.730098 O\n0.538181 0.611766 0.730098 O\n0.468706 0.475061 0.489342 O\n0.968707 0.975062 0.489343 O\n0.968701 0.024960 0.989342 O\n0.468698 0.524960 0.989341 O\n",
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],
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"density": 2.698791197754243,
"density_atomic": 0.080899394661881,
"volume": 543.8854046300098,
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"formula_full": "Li8 Mn4 Si8 O24",
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"spacegroup": 9
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{
"id": "mp-603930",
"created_at": "2022-09-04T14:40:16.883225Z",
"structure_string": "Mg4 Si4 O12\n1.0\n4.428286 5.107238 0.000000\n-4.428286 5.107238 0.000000\n0.000000 2.085417 4.945218\nMg Si O\n4 4 12\ndirect\n0.261096 0.738904 0.250000 Mg\n0.899155 0.100845 0.250000 Mg\n0.738904 0.261096 0.750000 Mg\n0.100845 0.899155 0.750000 Mg\n0.619142 0.797355 0.801443 Si\n0.202645 0.380858 0.698557 Si\n0.797355 0.619142 0.301443 Si\n0.380858 0.202645 0.198557 Si\n0.685503 0.620219 0.625659 O\n0.620219 0.685503 0.125659 O\n0.864389 0.376305 0.343795 O\n0.623695 0.135611 0.156205 O\n0.314497 0.379781 0.374341 O\n0.788835 0.974295 0.665834 O\n0.379781 0.314497 0.874341 O\n0.211165 0.025705 0.334166 O\n0.376305 0.864389 0.843795 O\n0.135611 0.623695 0.656205 O\n0.974295 0.788835 0.165834 O\n0.025705 0.211165 0.834166 O\n",
"nsites": 20,
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"volume": 223.68517189332536,
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"formula_full": "Mg4 Si4 O12",
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{
"id": "mp-680433",
"created_at": "2022-09-04T14:40:30.451906Z",
"structure_string": "Ba6 Ca6 Tl5 Cu9 O29\n1.0\n3.880431 0.000000 0.000000\n0.000000 3.880431 0.000000\n0.000000 0.000000 52.819690\nBa Ca Tl Cu O\n6 6 5 9 29\ndirect\n0.500000 0.500000 0.748886 Ba\n0.500000 0.500000 0.051075 Ba\n0.500000 0.500000 0.251114 Ba\n0.500000 0.500000 0.948925 Ba\n0.000000 0.000000 0.598759 Ba\n0.000000 0.000000 0.401241 Ba\n0.000000 0.000000 0.468720 Ca\n0.000000 0.000000 0.531280 Ca\n0.500000 0.500000 0.816079 Ca\n0.500000 0.500000 0.878594 Ca\n0.500000 0.500000 0.183921 Ca\n0.500000 0.500000 0.121406 Ca\n0.500000 0.500000 0.347713 Tl\n0.500000 0.500000 0.652287 Tl\n0.000000 0.000000 0.304357 Tl\n0.000000 0.000000 0.000000 Tl\n0.000000 0.000000 0.695643 Tl\n0.000000 0.000000 0.214285 Cu\n0.000000 0.000000 0.846383 Cu\n0.500000 0.500000 0.438062 Cu\n0.000000 0.000000 0.153617 Cu\n0.500000 0.500000 0.561938 Cu\n0.000000 0.000000 0.090853 Cu\n0.000000 0.000000 0.909147 Cu\n0.000000 0.000000 0.785715 Cu\n0.500000 0.500000 0.500000 Cu\n0.000000 0.500000 0.785930 O\n0.500000 0.000000 0.153880 O\n0.000000 0.500000 0.214070 O\n0.500000 0.500000 0.613693 O\n0.000000 0.500000 0.561325 O\n0.000000 0.500000 0.906299 O\n0.500000 0.000000 0.785930 O\n0.500000 0.500000 0.691753 O\n0.000000 0.000000 0.265852 O\n0.000000 0.000000 0.960168 O\n0.500000 0.000000 0.438675 O\n0.500000 0.000000 0.906299 O\n0.500000 0.500000 0.308247 O\n0.000000 0.500000 0.153880 O\n0.500000 0.000000 0.561325 O\n0.000000 0.000000 0.343829 O\n0.500000 0.500000 0.386307 O\n0.500000 0.000000 0.093701 O\n0.500000 0.000000 0.214070 O\n0.500000 0.000000 0.500000 O\n0.000000 0.000000 0.734148 O\n0.000000 0.500000 0.846120 O\n0.000000 0.000000 0.039832 O\n0.000000 0.000000 0.656171 O\n0.000000 0.500000 0.438675 O\n0.500000 0.000000 0.846120 O\n0.000000 0.500000 0.093701 O\n0.000000 0.500000 0.500000 O\n0.500000 0.500000 0.000000 O\n",
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"spacegroup": 123
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{
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"created_at": "2022-09-04T14:40:34.199846Z",
"structure_string": "Mg4 Cr8 P8 O32\n1.0\n2.528335 8.872411 0.000000\n-2.528335 8.872411 0.000000\n0.000000 8.283166 14.255842\nMg Cr P O\n4 8 8 32\ndirect\n0.146058 0.574283 0.624983 Mg\n0.425717 0.853942 0.875017 Mg\n0.574283 0.146058 0.124983 Mg\n0.853942 0.425717 0.375017 Mg\n0.364554 0.836726 0.530662 Cr\n0.163274 0.635446 0.969338 Cr\n0.635446 0.163274 0.469338 Cr\n0.000000 0.500000 0.500000 Cr\n0.836726 0.364554 0.030662 Cr\n0.683303 0.316697 0.250000 Cr\n0.316697 0.683303 0.750000 Cr\n0.500000 0.000000 0.000000 Cr\n0.489670 0.936285 0.642385 P\n0.808323 0.225441 0.893006 P\n0.510330 0.063715 0.357615 P\n0.225441 0.808323 0.393006 P\n0.936285 0.489670 0.142385 P\n0.063715 0.510330 0.857615 P\n0.191677 0.774559 0.106994 P\n0.774559 0.191677 0.606994 P\n0.187569 0.297210 0.394457 O\n0.601094 0.222486 0.584305 O\n0.297210 0.187569 0.894457 O\n0.671764 0.174264 0.978512 O\n0.650037 0.801297 0.437429 O\n0.680291 0.385782 0.806435 O\n0.825736 0.328236 0.521488 O\n0.924477 0.126858 0.379909 O\n0.328236 0.825736 0.021488 O\n0.777514 0.398906 0.915695 O\n0.606948 0.143297 0.358357 O\n0.988027 0.416731 0.236374 O\n0.398906 0.777514 0.415695 O\n0.126858 0.924477 0.879909 O\n0.812431 0.702790 0.605543 O\n0.393052 0.856703 0.641643 O\n0.416731 0.988027 0.736374 O\n0.174264 0.671764 0.478512 O\n0.143297 0.606948 0.858357 O\n0.011973 0.583269 0.763626 O\n0.873142 0.075523 0.120091 O\n0.801297 0.650037 0.937429 O\n0.075523 0.873142 0.620091 O\n0.385782 0.680291 0.306435 O\n0.222486 0.601094 0.084305 O\n0.702790 0.812431 0.105543 O\n0.583269 0.011973 0.263626 O\n0.198703 0.349963 0.062571 O\n0.349963 0.198703 0.562571 O\n0.614218 0.319709 0.693565 O\n0.319709 0.614218 0.193565 O\n0.856703 0.393052 0.141643 O\n",
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