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{
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"results": [
{
"id": "mp-648774",
"created_at": "2022-09-04T14:43:59.295682Z",
"structure_string": "Zr48 Cl120\n1.0\n17.792129 0.000000 -6.290468\n-8.896065 15.408436 -6.290468\n0.000000 0.000000 18.871403\nZr Cl\n48 120\ndirect\n0.972677 0.953140 0.855472 Zr\n0.882794 0.027323 0.480463 Zr\n0.097669 0.453140 0.480463 Zr\n0.402331 0.019537 0.046860 Zr\n0.355472 0.453140 0.472677 Zr\n0.472677 0.355472 0.453140 Zr\n0.855472 0.382794 0.902331 Zr\n0.617206 0.019537 0.472677 Zr\n0.046860 0.402331 0.019537 Zr\n0.027323 0.046860 0.144528 Zr\n0.644528 0.597669 0.117206 Zr\n0.953140 0.855472 0.972677 Zr\n0.144528 0.617206 0.097669 Zr\n0.546860 0.527323 0.644528 Zr\n0.644528 0.546860 0.527323 Zr\n0.355472 0.402331 0.882794 Zr\n0.480463 0.882794 0.027323 Zr\n0.019537 0.046860 0.402331 Zr\n0.882794 0.355472 0.402331 Zr\n0.617206 0.097669 0.144528 Zr\n0.519537 0.117206 0.972677 Zr\n0.453140 0.480463 0.097669 Zr\n0.453140 0.472677 0.355472 Zr\n0.980463 0.527323 0.382794 Zr\n0.972677 0.519537 0.117206 Zr\n0.980463 0.953140 0.597669 Zr\n0.019537 0.472677 0.617206 Zr\n0.902331 0.546860 0.519537 Zr\n0.402331 0.882794 0.355472 Zr\n0.597669 0.117206 0.644528 Zr\n0.117206 0.644528 0.597669 Zr\n0.046860 0.144528 0.027323 Zr\n0.472677 0.617206 0.019537 Zr\n0.597669 0.980463 0.953140 Zr\n0.855472 0.972677 0.953140 Zr\n0.902331 0.855472 0.382794 Zr\n0.953140 0.597669 0.980463 Zr\n0.527323 0.382794 0.980463 Zr\n0.527323 0.644528 0.546860 Zr\n0.097669 0.144528 0.617206 Zr\n0.382794 0.980463 0.527323 Zr\n0.117206 0.972677 0.519537 Zr\n0.519537 0.902331 0.546860 Zr\n0.382794 0.902331 0.855472 Zr\n0.546860 0.519537 0.902331 Zr\n0.144528 0.027323 0.046860 Zr\n0.480463 0.097669 0.453140 Zr\n0.027323 0.480463 0.882794 Zr\n0.316285 0.521422 0.895203 Cl\n0.641409 0.230616 0.127460 Cl\n0.269384 0.858591 0.372540 Cl\n0.478578 0.873781 0.794863 Cl\n0.896844 0.127460 0.986051 Cl\n0.641409 0.910793 0.513949 Cl\n0.141409 0.627460 0.730616 Cl\n0.513949 0.372540 0.603156 Cl\n0.107061 0.303530 0.053530 Cl\n0.626219 0.104797 0.921082 Cl\n0.858591 0.372540 0.269384 Cl\n0.316285 0.294863 0.421082 Cl\n0.946470 0.892939 0.696470 Cl\n0.794863 0.478578 0.873781 Cl\n0.750000 0.196470 0.303530 Cl\n0.627460 0.396844 0.486051 Cl\n0.392939 0.446470 0.196470 Cl\n0.705137 0.578918 0.683715 Cl\n0.730616 0.089207 0.103156 Cl\n0.986051 0.896844 0.127460 Cl\n0.872540 0.358591 0.769384 Cl\n0.896844 0.269384 0.910793 Cl\n0.372540 0.269384 0.858591 Cl\n0.873781 0.794863 0.478578 Cl\n0.410793 0.141409 0.013949 Cl\n0.794863 0.816285 0.921082 Cl\n0.078918 0.373781 0.895203 Cl\n0.230616 0.127460 0.641409 Cl\n0.683715 0.705137 0.578918 Cl\n0.421082 0.316285 0.294863 Cl\n0.053530 0.446470 0.750000 Cl\n0.750000 0.053530 0.446470 Cl\n0.604797 0.978578 0.183715 Cl\n0.513949 0.641409 0.910793 Cl\n0.446470 0.196470 0.392939 Cl\n0.126219 0.205137 0.521422 Cl\n0.196470 0.303530 0.750000 Cl\n0.196470 0.392939 0.446470 Cl\n0.696470 0.946470 0.892939 Cl\n0.126219 0.421082 0.604797 Cl\n0.910793 0.896844 0.269384 Cl\n0.013949 0.103156 0.872540 Cl\n0.892939 0.696470 0.946470 Cl\n0.478578 0.104797 0.683715 Cl\n0.078918 0.205137 0.183715 Cl\n0.895203 0.078918 0.373781 Cl\n0.396844 0.486051 0.627460 Cl\n0.578918 0.683715 0.705137 Cl\n0.230616 0.603156 0.589207 Cl\n0.021422 0.816285 0.395203 Cl\n0.553530 0.250000 0.946470 Cl\n0.816285 0.395203 0.021422 Cl\n0.358591 0.769384 0.872540 Cl\n0.921082 0.626219 0.104797 Cl\n0.604797 0.126219 0.421082 Cl\n0.103156 0.872540 0.013949 Cl\n0.486051 0.627460 0.396844 Cl\n0.603156 0.513949 0.372540 Cl\n0.803530 0.696470 0.250000 Cl\n0.294863 0.421082 0.316285 Cl\n0.603156 0.589207 0.230616 Cl\n0.373781 0.895203 0.078918 Cl\n0.358591 0.089207 0.486051 Cl\n0.705137 0.626219 0.021422 Cl\n0.521422 0.895203 0.316285 Cl\n0.021422 0.705137 0.626219 Cl\n0.294863 0.373781 0.978578 Cl\n0.373781 0.978578 0.294863 Cl\n0.858591 0.986051 0.589207 Cl\n0.013949 0.410793 0.141409 Cl\n0.589207 0.230616 0.603156 Cl\n0.816285 0.921082 0.794863 Cl\n0.205137 0.521422 0.126219 Cl\n0.104797 0.683715 0.478578 Cl\n0.303530 0.750000 0.196470 Cl\n0.589207 0.858591 0.986051 Cl\n0.769384 0.396844 0.410793 Cl\n0.089207 0.103156 0.730616 Cl\n0.910793 0.513949 0.641409 Cl\n0.627460 0.730616 0.141409 Cl\n0.921082 0.794863 0.816285 Cl\n0.696470 0.250000 0.803530 Cl\n0.183715 0.078918 0.205137 Cl\n0.978578 0.183715 0.604797 Cl\n0.250000 0.803530 0.696470 Cl\n0.127460 0.986051 0.896844 Cl\n0.873781 0.578918 0.395203 Cl\n0.183715 0.604797 0.978578 Cl\n0.089207 0.486051 0.358591 Cl\n0.803530 0.607061 0.553530 Cl\n0.978578 0.294863 0.373781 Cl\n0.986051 0.589207 0.858591 Cl\n0.521422 0.126219 0.205137 Cl\n0.127460 0.641409 0.230616 Cl\n0.578918 0.395203 0.873781 Cl\n0.553530 0.803530 0.607061 Cl\n0.104797 0.921082 0.626219 Cl\n0.895203 0.316285 0.521422 Cl\n0.446470 0.750000 0.053530 Cl\n0.205137 0.183715 0.078918 Cl\n0.626219 0.021422 0.705137 Cl\n0.269384 0.910793 0.896844 Cl\n0.141409 0.013949 0.410793 Cl\n0.872540 0.013949 0.103156 Cl\n0.395203 0.873781 0.578918 Cl\n0.421082 0.604797 0.126219 Cl\n0.053530 0.107061 0.303530 Cl\n0.486051 0.358591 0.089207 Cl\n0.769384 0.872540 0.358591 Cl\n0.103156 0.730616 0.089207 Cl\n0.730616 0.141409 0.627460 Cl\n0.395203 0.021422 0.816285 Cl\n0.372540 0.603156 0.513949 Cl\n0.683715 0.478578 0.104797 Cl\n0.607061 0.553530 0.803530 Cl\n0.410793 0.769384 0.396844 Cl\n0.946470 0.553530 0.250000 Cl\n0.303530 0.053530 0.107061 Cl\n0.250000 0.946470 0.553530 Cl\n0.396844 0.410793 0.769384 Cl\n",
"nsites": 168,
"nelements": 2,
"elements": [
"Zr",
"Cl"
],
"chemical_system": "Cl-Zr",
"density": 2.77093160352719,
"density_atomic": 0.032472716056906284,
"volume": 5173.574015354648,
"volume_molar": 18.54523270996672,
"formula_full": "Zr48 Cl120",
"formula_reduced": "Zr2Cl5",
"formula_anonymous": "A2B5",
"energy": -981.52890859,
"energy_per_atom": -5.842433979702381,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -907.8489085899998,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 39.9866708,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:07.828000Z",
"spacegroup": 230
},
{
"id": "mp-680394",
"created_at": "2022-09-04T14:39:29.143781Z",
"structure_string": "Ca24 Al8 Cd136\n1.0\n11.199472 -11.208200 0.000000\n11.199472 11.208200 0.000000\n-0.017464 0.000000 15.844609\nCa Al Cd\n24 8 136\ndirect\n0.198836 0.497885 0.310660 Ca\n0.801021 0.501172 0.313979 Ca\n0.501112 0.689599 0.201713 Ca\n0.689599 0.201713 0.501112 Ca\n0.803569 0.502102 0.690603 Ca\n0.502102 0.690603 0.803569 Ca\n0.187703 0.298805 0.998701 Ca\n0.699168 0.001072 0.190219 Ca\n0.998701 0.187703 0.298805 Ca\n0.298805 0.998701 0.187703 Ca\n0.310660 0.198836 0.497885 Ca\n0.698995 0.002394 0.811665 Ca\n0.809270 0.304688 0.000800 Ca\n0.190219 0.699168 0.001072 Ca\n0.304688 0.000800 0.809270 Ca\n0.002394 0.811665 0.698995 Ca\n0.690603 0.803569 0.502102 Ca\n0.313979 0.801021 0.501172 Ca\n0.000800 0.809270 0.304688 Ca\n0.001072 0.190219 0.699168 Ca\n0.497885 0.310660 0.198836 Ca\n0.501172 0.313979 0.801021 Ca\n0.201713 0.501112 0.689599 Ca\n0.811665 0.698995 0.002394 Ca\n0.068124 0.075357 0.947594 Al\n0.075357 0.947594 0.068124 Al\n0.582144 0.432992 0.494294 Al\n0.424765 0.424765 0.424765 Al\n0.432992 0.494294 0.582144 Al\n0.494294 0.582144 0.432992 Al\n0.947594 0.068124 0.075357 Al\n0.945566 0.945566 0.945566 Al\n0.001724 0.772796 0.909661 Cd\n0.697878 0.386838 0.837564 Cd\n0.831203 0.169154 0.168629 Cd\n0.999282 0.405515 0.342812 Cd\n0.169154 0.168629 0.831203 Cd\n0.697043 0.616982 0.164134 Cd\n0.300141 0.385183 0.152627 Cd\n0.656278 0.660261 0.345602 Cd\n0.504916 0.720336 0.588411 Cd\n0.387889 0.160689 0.694779 Cd\n0.501970 0.904398 0.158073 Cd\n0.597557 0.657870 0.002603 Cd\n0.094072 0.156294 0.499367 Cd\n0.345602 0.656278 0.660261 Cd\n0.694779 0.387889 0.160689 Cd\n0.500561 0.997925 0.315915 Cd\n0.595610 0.344845 0.999111 Cd\n0.236570 0.905614 0.998823 Cd\n0.500840 0.263085 0.404350 Cd\n0.905614 0.998823 0.236570 Cd\n0.405515 0.342812 0.999282 Cd\n0.500589 0.100062 0.505965 Cd\n0.998823 0.236570 0.905614 Cd\n0.838729 0.162826 0.839622 Cd\n0.655885 0.000522 0.406559 Cd\n0.280588 0.589290 0.498914 Cd\n0.660170 0.201452 0.883496 Cd\n0.116384 0.344832 0.800332 Cd\n0.501757 0.904925 0.844467 Cd\n0.904398 0.158073 0.501970 Cd\n0.002603 0.597557 0.657870 Cd\n0.688380 0.501467 0.999410 Cd\n0.837574 0.837574 0.837574 Cd\n0.883496 0.660170 0.201452 Cd\n0.616982 0.164134 0.697043 Cd\n0.117621 0.340073 0.198778 Cd\n0.665485 0.665485 0.665485 Cd\n0.301126 0.616449 0.158085 Cd\n0.999882 0.501406 0.185603 Cd\n0.904925 0.844467 0.501757 Cd\n0.000642 0.598600 0.999059 Cd\n0.315915 0.500561 0.997925 Cd\n0.298688 0.379995 0.843302 Cd\n0.198778 0.117621 0.340073 Cd\n0.340911 0.663080 0.338308 Cd\n0.802389 0.883766 0.343272 Cd\n0.156294 0.499367 0.094072 Cd\n0.404350 0.500840 0.263085 Cd\n0.660520 0.802529 0.115535 Cd\n0.346033 0.199718 0.880126 Cd\n0.097281 0.842233 0.502803 Cd\n0.800332 0.116384 0.344832 Cd\n0.656363 0.201118 0.116469 Cd\n0.999410 0.688380 0.501467 Cd\n0.660375 0.803117 0.885779 Cd\n0.201118 0.116469 0.656363 Cd\n0.885779 0.660375 0.803117 Cd\n0.094326 0.001847 0.770830 Cd\n0.844467 0.501757 0.904925 Cd\n0.841417 0.298423 0.623983 Cd\n0.997373 0.241941 0.092225 Cd\n0.406559 0.655885 0.000522 Cd\n0.842233 0.502803 0.097281 Cd\n0.510855 0.501789 0.908634 Cd\n0.324129 0.324129 0.324129 Cd\n0.340073 0.198778 0.117621 Cd\n0.344845 0.999111 0.595610 Cd\n0.908634 0.510855 0.501789 Cd\n0.663080 0.338308 0.340911 Cd\n0.162826 0.839622 0.838729 Cd\n0.342812 0.999282 0.405515 Cd\n0.501406 0.185603 0.999882 Cd\n0.154760 0.154760 0.154760 Cd\n0.617460 0.842141 0.699270 Cd\n0.100062 0.505965 0.500589 Cd\n0.720336 0.588411 0.504916 Cd\n0.505965 0.500589 0.100062 Cd\n0.589290 0.498914 0.280588 Cd\n0.407600 0.995463 0.999879 Cd\n0.699270 0.617460 0.842141 Cd\n0.168629 0.831203 0.169154 Cd\n0.623983 0.841417 0.298423 Cd\n0.241941 0.092225 0.997373 Cd\n0.263085 0.404350 0.500840 Cd\n0.842141 0.699270 0.617460 Cd\n0.498914 0.280588 0.589290 Cd\n0.501789 0.908634 0.510855 Cd\n0.160689 0.694779 0.387889 Cd\n0.385183 0.152627 0.300141 Cd\n0.999059 0.000642 0.598600 Cd\n0.501467 0.999410 0.688380 Cd\n0.116469 0.656363 0.201118 Cd\n0.997925 0.315915 0.500561 Cd\n0.772796 0.909661 0.001724 Cd\n0.770830 0.094326 0.001847 Cd\n0.501198 0.813493 0.000797 Cd\n0.201452 0.883496 0.660170 Cd\n0.995463 0.999879 0.407600 Cd\n0.158085 0.301126 0.616449 Cd\n0.338308 0.340911 0.663080 Cd\n0.616449 0.158085 0.301126 Cd\n0.158073 0.501970 0.904398 Cd\n0.000522 0.406559 0.655885 Cd\n0.802529 0.115535 0.660520 Cd\n0.164134 0.697043 0.616982 Cd\n0.000797 0.501198 0.813493 Cd\n0.660261 0.345602 0.656278 Cd\n0.115535 0.660520 0.802529 Cd\n0.909661 0.001724 0.772796 Cd\n0.001847 0.770830 0.094326 Cd\n0.199718 0.880126 0.346033 Cd\n0.839622 0.838729 0.162826 Cd\n0.298423 0.623983 0.841417 Cd\n0.598600 0.999059 0.000642 Cd\n0.499367 0.094072 0.156294 Cd\n0.152627 0.300141 0.385183 Cd\n0.999879 0.407600 0.995463 Cd\n0.883766 0.343272 0.802389 Cd\n0.343272 0.802389 0.883766 Cd\n0.344832 0.800332 0.116384 Cd\n0.657870 0.002603 0.597557 Cd\n0.405805 0.501829 0.754660 Cd\n0.092225 0.997373 0.241941 Cd\n0.999111 0.595610 0.344845 Cd\n0.803117 0.885779 0.660375 Cd\n0.837564 0.697878 0.386838 Cd\n0.754660 0.405805 0.501829 Cd\n0.379995 0.843302 0.298688 Cd\n0.501829 0.754660 0.405805 Cd\n0.588411 0.504916 0.720336 Cd\n0.843302 0.298688 0.379995 Cd\n0.813493 0.000797 0.501198 Cd\n0.386838 0.837564 0.697878 Cd\n0.185603 0.999882 0.501406 Cd\n0.502803 0.097281 0.842233 Cd\n0.880126 0.346033 0.199718 Cd\n",
"nsites": 168,
"nelements": 3,
"elements": [
"Ca",
"Al",
"Cd"
],
"chemical_system": "Al-Ca-Cd",
"density": 6.873568286349558,
"density_atomic": 0.04223420652823254,
"volume": 3977.818309139917,
"volume_molar": 14.258917723420105,
"formula_full": "Ca24 Al8 Cd136",
"formula_reduced": "Ca3AlCd17",
"formula_anonymous": "AB3C17",
"energy": -234.05223058,
"energy_per_atom": -1.3931680391666668,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -234.05223058,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0218951,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:29.646000Z",
"spacegroup": 146
},
{
"id": "mp-735129",
"created_at": "2022-09-04T14:42:09.333546Z",
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0.072644 O\n0.066206 0.199202 0.165018 O\n0.176126 0.453171 0.520792 O\n0.187186 0.482385 0.195028 O\n0.368734 0.738071 0.405978 O\n0.290325 0.496501 0.642295 O\n0.369337 0.631266 0.739311 O\n0.343428 0.552176 0.983324 O\n0.447824 0.791252 0.649991 O\n0.482916 0.842636 0.007646 O\n0.359719 0.517084 0.340980 O\n0.160397 0.134372 0.676102 O\n0.190228 0.180528 0.016371 O\n0.271948 0.338156 0.798606 O\n0.319925 0.404183 0.118251 O\n0.503499 0.793825 0.308962 O\n0.199202 0.132996 0.331685 O\n0.292689 0.308213 0.465181 O\n0.321274 0.333666 0.223642 O\n0.517615 0.704801 0.861694 O\n0.595817 0.915742 0.784917 O\n0.546829 0.722955 0.187459 O\n0.332427 0.293504 0.920444 O\n0.666334 0.987608 0.890308 O\n0.518106 0.665241 0.514997 O\n0.337229 0.260565 0.587471 O\n0.661844 0.933792 0.465272 O\n0.691787 0.984476 0.131847 O\n0.308213 0.015524 0.631847 O\n0.338156 0.066208 0.965272 O\n0.662771 0.739435 0.087471 O\n0.481894 0.334759 0.014997 O\n0.333666 0.012392 0.390308 O\n0.667573 0.706496 0.420444 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"updated_at": "2021-11-28T01:39:54.278000Z",
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{
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0.113055 Zn\n0.844559 0.009967 0.739429 Zn\n0.165408 0.155441 0.739429 Zn\n0.155441 0.990033 0.239429 Zn\n0.494522 0.324439 0.744590 Zn\n0.834592 0.844559 0.239429 Zn\n0.498180 0.836663 0.743961 Zn\n0.009967 0.165408 0.239429 Zn\n0.324439 0.829917 0.244590 Zn\n0.501820 0.163337 0.243961 Zn\n0.661517 0.498180 0.243961 Zn\n0.675561 0.170083 0.744590 Zn\n0.338483 0.501820 0.743961 Zn\n0.829917 0.505478 0.744590 Zn\n0.666035 0.002536 0.113055 Zn\n0.990033 0.834592 0.739429 Zn\n0.170083 0.494522 0.244590 Zn\n0.163337 0.661517 0.743961 Zn\n0.505478 0.675561 0.244590 Zn\n0.333965 0.997464 0.613055 Zn\n0.663499 0.666035 0.613055 Zn\n0.829009 0.840156 0.624230 P\n0.500614 0.674598 0.634390 P\n0.492089 0.836718 0.134934 P\n0.344629 0.507911 0.134934 P\n0.331350 0.003798 0.216643 P\n0.836718 0.344629 0.634934 P\n0.163282 0.655371 0.134934 P\n0.996202 0.327552 0.216643 P\n0.327552 0.331350 0.716643 P\n0.840156 0.011147 0.124230 P\n0.170991 0.159844 0.124230 P\n0.826016 0.500614 0.134390 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"updated_at": "2021-11-28T01:34:52.023000Z",
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{
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"structure_string": "Os16 Pt8 C72 O72\n1.0\n10.487632 0.000000 0.000000\n0.000000 15.724587 0.000000\n0.000000 0.000000 17.963731\nOs Pt C O\n16 8 72 72\ndirect\n0.237261 0.316936 0.282878 Os\n0.179778 0.818110 0.272273 Os\n0.768954 0.969197 0.122105 Os\n0.179778 0.681890 0.772273 Os\n0.633942 0.381570 0.075019 Os\n0.737261 0.816936 0.217122 Os\n0.633942 0.118430 0.575019 Os\n0.679778 0.318110 0.227727 Os\n0.133942 0.618430 0.924981 Os\n0.268954 0.469197 0.377895 Os\n0.679778 0.181890 0.727727 Os\n0.268954 0.030803 0.877895 Os\n0.237261 0.183064 0.782878 Os\n0.768954 0.530803 0.622105 Os\n0.133942 0.881570 0.424981 Os\n0.737261 0.683064 0.717122 Os\n0.978002 0.598093 0.686560 Pt\n0.978002 0.901907 0.186560 Pt\n0.433578 0.362260 0.169295 Pt\n0.433578 0.137740 0.669295 Pt\n0.478002 0.098093 0.813440 Pt\n0.933578 0.637740 0.830705 Pt\n0.478002 0.401907 0.313440 Pt\n0.933578 0.862260 0.330705 Pt\n0.135544 0.105074 0.721770 C\n0.726426 0.774643 0.788026 C\n0.092528 0.006026 0.895569 C\n0.759054 0.070650 0.745618 C\n0.305943 0.881119 0.461428 C\n0.132499 0.500356 0.888636 C\n0.832765 0.269427 0.188051 C\n0.259054 0.570650 0.754382 C\n0.071558 0.718548 0.289908 C\n0.274207 0.383609 0.457617 C\n0.632499 0.000356 0.611364 C\n0.055179 0.579120 0.014283 C\n0.286427 0.965862 0.785559 C\n0.135544 0.394926 0.221770 C\n0.336980 0.560596 0.435841 C\n0.195499 0.713785 0.669661 C\n0.571558 0.218548 0.210092 C\n0.805943 0.118881 0.538572 C\n0.856812 0.746258 0.653598 C\n0.336980 0.939404 0.935841 C\n0.305943 0.618881 0.961428 C\n0.571558 0.281452 0.710092 C\n0.695499 0.213785 0.830339 C\n0.635544 0.894926 0.278230 C\n0.104804 0.738552 0.947848 C\n0.259054 0.929350 0.254382 C\n0.076051 0.534811 0.621403 C\n0.604804 0.261448 0.052152 C\n0.093620 0.213060 0.843564 C\n0.093620 0.286940 0.343564 C\n0.332765 0.730573 0.811949 C\n0.576051 0.034811 0.878597 C\n0.286427 0.534138 0.285559 C\n0.076051 0.965189 0.121403 C\n0.071558 0.781452 0.789908 C\n0.332765 0.769427 0.311949 C\n0.321265 0.383616 0.092238 C\n0.321265 0.116384 0.592238 C\n0.836980 0.439404 0.564159 C\n0.593620 0.713060 0.656436 C\n0.774207 0.616391 0.542383 C\n0.632499 0.499644 0.111364 C\n0.593620 0.786940 0.156436 C\n0.555179 0.420880 0.985717 C\n0.635544 0.605074 0.778230 C\n0.832765 0.230573 0.688051 C\n0.726426 0.725357 0.288026 C\n0.104804 0.761448 0.447848 C\n0.786427 0.034138 0.214441 C\n0.555179 0.079120 0.485717 C\n0.132499 0.999644 0.388636 C\n0.805943 0.381119 0.038572 C\n0.092528 0.493974 0.395569 C\n0.592528 0.993974 0.104431 C\n0.226426 0.274643 0.711974 C\n0.055179 0.920880 0.514283 C\n0.759054 0.429350 0.245618 C\n0.786427 0.465862 0.714441 C\n0.356812 0.246258 0.846402 C\n0.356812 0.253742 0.346402 C\n0.604804 0.238552 0.552152 C\n0.226426 0.225357 0.211974 C\n0.836980 0.060596 0.064159 C\n0.195499 0.786215 0.169661 C\n0.821265 0.883616 0.407762 C\n0.774207 0.883609 0.042383 C\n0.592528 0.506026 0.604431 C\n0.274207 0.116391 0.957617 C\n0.821265 0.616384 0.907762 C\n0.695499 0.286215 0.330339 C\n0.576051 0.465189 0.378597 C\n0.856812 0.753742 0.153598 C\n0.126280 0.429028 0.872912 O\n0.213227 0.330981 0.670961 O\n0.484859 0.493619 0.593790 O\n0.910580 0.121948 0.517739 O\n0.711132 0.236819 0.891190 O\n0.567692 0.938049 0.312594 O\n0.754467 0.603227 0.958295 O\n0.637200 0.505727 0.419483 O\n0.637200 0.994273 0.919483 O\n0.794348 0.424574 0.767957 O\n0.254467 0.396773 0.041705 O\n0.984859 0.993619 0.906210 O\n0.294348 0.924574 0.732043 O\n0.067692 0.438049 0.187406 O\n0.067692 0.061951 0.687406 O\n0.415333 0.290130 0.885739 O\n0.910580 0.378052 0.017739 O\n0.376284 0.882132 0.969628 O\n0.425745 0.738792 0.335130 O\n0.713227 0.669019 0.329039 O\n0.213227 0.169019 0.170961 O\n0.810851 0.007537 0.759913 O\n0.567692 0.561951 0.812594 O\n0.876284 0.117868 0.030372 O\n0.425745 0.761208 0.835130 O\n0.126280 0.070972 0.372912 O\n0.515550 0.345061 0.705179 O\n0.410580 0.878052 0.482261 O\n0.274594 0.167912 0.003693 O\n0.254467 0.103227 0.541705 O\n0.810851 0.492463 0.259913 O\n0.015550 0.845061 0.794821 O\n0.376284 0.617868 0.469628 O\n0.084923 0.690970 0.462750 O\n0.984859 0.506381 0.406210 O\n0.415333 0.209870 0.385739 O\n0.711132 0.263181 0.391190 O\n0.507574 0.767496 0.119354 O\n0.211132 0.763181 0.108810 O\n0.915333 0.709870 0.114261 O\n0.925745 0.238792 0.164870 O\n0.584923 0.309030 0.537250 O\n0.507574 0.732504 0.619354 O\n0.007574 0.267496 0.380646 O\n0.484859 0.006381 0.093790 O\n0.774594 0.667912 0.496307 O\n0.137200 0.005727 0.080517 O\n0.915333 0.790130 0.614261 O\n0.713227 0.830981 0.829039 O\n0.774594 0.832088 0.996307 O\n0.506383 0.052596 0.432663 O\n0.515550 0.154939 0.205179 O\n0.506383 0.447404 0.932663 O\n0.015550 0.654939 0.294821 O\n0.007574 0.232504 0.880646 O\n0.925745 0.261208 0.664870 O\n0.294348 0.575426 0.232043 O\n0.626280 0.570972 0.127088 O\n0.310851 0.507537 0.740087 O\n0.876284 0.382132 0.530372 O\n0.310851 0.992463 0.240087 O\n0.211132 0.736819 0.608810 O\n0.006383 0.947404 0.567337 O\n0.754467 0.896773 0.458295 O\n0.794348 0.075426 0.267957 O\n0.626280 0.929028 0.627088 O\n0.084923 0.809030 0.962750 O\n0.137200 0.494273 0.580517 O\n0.006383 0.552596 0.067337 O\n0.274594 0.332088 0.503693 O\n0.410580 0.621948 0.982261 O\n0.584923 0.190970 0.037250 O\n",
"nsites": 168,
"nelements": 4,
"elements": [
"Os",
"Pt",
"C",
"O"
],
"chemical_system": "C-O-Os-Pt",
"density": 3.711287933204147,
"density_atomic": 0.05670953039676534,
"volume": 2962.4650182182177,
"volume_molar": 10.619274604932185,
"formula_full": "Os16 Pt8 C72 O72",
"formula_reduced": "Os2Pt(CO)9",
"formula_anonymous": "AB2C9D9",
"energy": -1402.99504635,
"energy_per_atom": -8.35116099017857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1353.53104635,
"band_gap": 2.2001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0018382,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:04.175000Z",
"spacegroup": 33
},
{
"id": "mp-1200099",
"created_at": "2022-09-04T14:44:08.583255Z",
"structure_string": "Rb48 Zn24 Br96\n1.0\n-13.691085 0.000000 7.886810\n0.012701 0.000000 -15.810786\n0.000000 -29.672565 0.000000\nRb Zn Br\n48 24 96\ndirect\n0.451735 0.171210 0.247190 Rb\n0.451735 0.671210 0.752810 Rb\n0.976965 0.165575 0.914558 Rb\n0.976965 0.665575 0.085442 Rb\n0.024862 0.815418 0.253927 Rb\n0.024862 0.315418 0.746073 Rb\n0.965264 0.669316 0.419548 Rb\n0.965264 0.169316 0.580452 Rb\n0.469906 0.672510 0.087670 Rb\n0.469906 0.172510 0.912330 Rb\n0.317185 0.400017 0.873655 Rb\n0.317185 0.900017 0.126345 Rb\n0.468172 0.668562 0.422252 Rb\n0.468172 0.168562 0.577748 Rb\n0.949779 0.168767 0.245117 Rb\n0.949779 0.668767 0.754883 Rb\n0.551754 0.313266 0.412962 Rb\n0.551754 0.813266 0.587038 Rb\n0.816913 0.408106 0.209675 Rb\n0.816913 0.908106 0.790325 Rb\n0.192643 0.097667 0.042091 Rb\n0.192643 0.597667 0.957909 Rb\n0.842274 0.901208 0.456812 Rb\n0.842274 0.401208 0.543188 Rb\n0.034145 0.316148 0.078595 Rb\n0.034145 0.816148 0.921405 Rb\n0.328403 0.889869 0.457877 Rb\n0.328403 0.389869 0.542123 Rb\n0.522246 0.815862 0.253524 Rb\n0.522246 0.315862 0.746476 Rb\n0.314731 0.391130 0.208458 Rb\n0.314731 0.891130 0.791542 Rb\n0.166516 0.583178 0.290378 Rb\n0.166516 0.083178 0.709622 Rb\n0.042521 0.319773 0.413942 Rb\n0.042521 0.819773 0.586058 Rb\n0.547193 0.817475 0.920493 Rb\n0.547193 0.317475 0.079507 Rb\n0.669288 0.582480 0.626934 Rb\n0.669288 0.082480 0.373066 Rb\n0.669815 0.082250 0.042537 Rb\n0.669815 0.582250 0.957463 Rb\n0.654032 0.587817 0.292453 Rb\n0.654032 0.087817 0.707547 Rb\n0.170463 0.097942 0.374775 Rb\n0.170463 0.597942 0.625225 Rb\n0.829973 0.890654 0.124865 Rb\n0.829973 0.390654 0.875135 Rb\n0.334091 0.414977 0.008972 Zn\n0.334091 0.914977 0.991028 Zn\n0.839636 0.910976 0.993001 Zn\n0.839636 0.410976 0.006999 Zn\n0.660956 0.577409 0.156235 Zn\n0.660956 0.077409 0.843765 Zn\n0.156428 0.568245 0.158090 Zn\n0.156428 0.068245 0.841910 Zn\n0.667504 0.070999 0.175386 Zn\n0.667504 0.570999 0.824614 Zn\n0.169436 0.072011 0.176432 Zn\n0.169436 0.572011 0.823568 Zn\n0.828879 0.411965 0.342279 Zn\n0.828879 0.911965 0.657721 Zn\n0.335498 0.910425 0.324166 Zn\n0.335498 0.410425 0.675834 Zn\n0.843885 0.916983 0.323900 Zn\n0.843885 0.416983 0.676100 Zn\n0.328766 0.412785 0.343425 Zn\n0.328766 0.912785 0.656575 Zn\n0.165748 0.574110 0.491518 Zn\n0.165748 0.074110 0.508482 Zn\n0.667647 0.569522 0.492590 Zn\n0.667647 0.069522 0.507410 Zn\n0.173601 0.360801 0.974989 Br\n0.173601 0.860801 0.025011 Br\n0.394606 0.306489 0.986340 Br\n0.394606 0.806489 0.013660 Br\n0.440403 0.576252 0.975192 Br\n0.440403 0.076252 0.024808 Br\n0.319455 0.415703 0.089727 Br\n0.319455 0.915703 0.910273 Br\n0.829860 0.910880 0.911761 Br\n0.829860 0.410880 0.088239 Br\n0.678382 0.862401 0.025311 Br\n0.678382 0.362401 0.974689 Br\n0.954686 0.069168 0.026337 Br\n0.954686 0.569168 0.973663 Br\n0.884298 0.790397 0.016130 Br\n0.884298 0.290397 0.983870 Br\n0.565159 0.416547 0.191745 Br\n0.565159 0.916547 0.808255 Br\n0.641101 0.571086 0.075621 Br\n0.641101 0.071086 0.924379 Br\n0.605561 0.685241 0.186908 Br\n0.605561 0.185241 0.813092 Br\n0.829408 0.640761 0.179912 Br\n0.829408 0.140761 0.820088 Br\n0.319787 0.622476 0.187694 Br\n0.319787 0.122476 0.812306 Br\n0.101125 0.676232 0.188582 Br\n0.101125 0.176232 0.811418 Br\n0.048691 0.405437 0.189231 Br\n0.048691 0.905437 0.810769 Br\n0.151687 0.574126 0.077009 Br\n0.151687 0.074126 0.922991 Br\n0.822717 0.117732 0.137290 Br\n0.822717 0.617732 0.862710 Br\n0.614955 0.188365 0.158329 Br\n0.614955 0.688365 0.841671 Br\n0.690358 0.065260 0.255753 Br\n0.690358 0.565260 0.744247 Br\n0.548723 0.913332 0.141994 Br\n0.548723 0.413332 0.858006 Br\n0.332796 0.137663 0.142069 Br\n0.332796 0.637663 0.857931 Br\n0.069388 0.911587 0.141753 Br\n0.069388 0.411587 0.858247 Br\n0.104014 0.176416 0.155357 Br\n0.104014 0.676416 0.844643 Br\n0.189091 0.067911 0.256928 Br\n0.189091 0.567911 0.743072 Br\n0.940515 0.359676 0.314898 Br\n0.940515 0.859676 0.685102 Br\n0.878409 0.571317 0.307959 Br\n0.878409 0.071317 0.692041 Br\n0.665855 0.296760 0.313173 Br\n0.665855 0.796760 0.686827 Br\n0.820886 0.414019 0.423305 Br\n0.820886 0.914019 0.576695 Br\n0.440360 0.855796 0.360758 Br\n0.440360 0.355796 0.639242 Br\n0.165871 0.794394 0.341701 Br\n0.165871 0.294394 0.658299 Br\n0.381460 0.068223 0.358463 Br\n0.381460 0.568223 0.641537 Br\n0.364203 0.917872 0.243866 Br\n0.364203 0.417872 0.756134 Br\n0.673468 0.809811 0.344103 Br\n0.673468 0.309811 0.655897 Br\n0.868029 0.919691 0.243445 Br\n0.868029 0.419691 0.756555 Br\n0.946548 0.859878 0.359693 Br\n0.946548 0.359878 0.640307 Br\n0.896845 0.077156 0.358294 Br\n0.896845 0.577156 0.641706 Br\n0.654411 0.570335 0.411493 Br\n0.654411 0.070335 0.588507 Br\n0.623652 0.409522 0.524543 Br\n0.623652 0.909522 0.475457 Br\n0.555443 0.615515 0.527431 Br\n0.555443 0.115515 0.472569 Br\n0.834425 0.688533 0.513960 Br\n0.834425 0.188533 0.486040 Br\n0.155280 0.574303 0.410530 Br\n0.155280 0.074303 0.589470 Br\n0.110078 0.413742 0.525605 Br\n0.110078 0.913742 0.474395 Br\n0.059639 0.631785 0.522833 Br\n0.059639 0.131785 0.477167 Br\n0.333226 0.683118 0.516272 Br\n0.333226 0.183118 0.483728 Br\n0.313158 0.412341 0.424192 Br\n0.313158 0.912341 0.575808 Br\n0.165556 0.310573 0.311424 Br\n0.165556 0.810573 0.688576 Br\n0.431381 0.347985 0.317173 Br\n0.431381 0.847985 0.682827 Br\n0.398324 0.576671 0.310872 Br\n0.398324 0.076671 0.689128 Br\n",
"nsites": 168,
"nelements": 3,
"elements": [
"Rb",
"Zn",
"Br"
],
"chemical_system": "Br-Rb-Zn",
"density": 3.451111206818376,
"density_atomic": 0.026167599342721667,
"volume": 6420.153327772806,
"volume_molar": 23.013730381327527,
"formula_full": "Rb48 Zn24 Br96",
"formula_reduced": "Rb2ZnBr4",
"formula_anonymous": "AB2C4",
"energy": -527.5425646599999,
"energy_per_atom": -3.1401343134523807,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -476.27856466,
"band_gap": 3.7189,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0006852,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:35.118000Z",
"spacegroup": 7
},
{
"id": "mp-653763",
"created_at": "2022-09-04T14:43:21.242536Z",
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O\n0.009066 0.880594 0.438514 O\n0.247476 0.713657 0.860344 O\n0.047200 0.999330 0.356585 O\n0.046291 0.152932 0.033008 O\n0.421682 0.952780 0.175680 O\n0.213657 0.853313 0.466180 O\n0.887132 0.747476 0.033820 O\n0.105750 0.845276 0.746844 O\n0.716080 0.464604 0.774941 O\n",
"nsites": 168,
"nelements": 4,
"elements": [
"Ga",
"Re",
"C",
"O"
],
"chemical_system": "C-Ga-O-Re",
"density": 3.1766436491412353,
"density_atomic": 0.057867754858035914,
"volume": 2903.171211880365,
"volume_molar": 10.406729576382943,
"formula_full": "Ga8 Re16 C72 O72",
"formula_reduced": "GaRe2(CO)9",
"formula_anonymous": "AB2C9D9",
"energy": -1408.24469128,
"energy_per_atom": -8.382408876666668,
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"band_gap": 2.8405,
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"total_magnetization": 0.0003047,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:36.057000Z",
"spacegroup": 88
},
{
"id": "mp-1203739",
"created_at": "2022-09-04T14:47:44.195127Z",
"structure_string": "K6 Na2 Al24 Si24 H16 O96\n1.0\n0.000010 9.039126 0.000017\n10.360545 -0.000007 -1.012852\n0.013536 -0.000008 -20.015496\nK Na Al Si H O\n6 2 24 24 16 96\ndirect\n0.095210 0.002079 0.750359 K\n0.904795 0.997930 0.249636 K\n0.604701 0.249999 0.749999 K\n0.095217 0.497930 0.749633 K\n0.904787 0.502071 0.250361 K\n0.395312 0.750001 0.250001 K\n0.432912 0.250010 0.250000 Na\n0.567087 0.750011 0.750009 Na\n0.584269 0.373718 0.000587 Al\n0.584260 0.126278 0.499407 Al\n0.416040 0.126902 0.999272 Al\n0.416038 0.373096 0.500718 Al\n0.261259 0.234057 0.862589 Al\n0.085999 0.124346 0.999219 Al\n0.261253 0.265941 0.637401 Al\n0.085991 0.375651 0.500778 Al\n0.739153 0.267707 0.137929 Al\n0.914062 0.376162 0.001422 Al\n0.739147 0.232286 0.362068 Al\n0.914054 0.123837 0.498578 Al\n0.583972 0.873094 0.000717 Al\n0.583965 0.626904 0.499272 Al\n0.415754 0.626273 0.999405 Al\n0.415739 0.873720 0.500586 Al\n0.260855 0.732284 0.862067 Al\n0.085956 0.623832 0.998577 Al\n0.260854 0.767708 0.637927 Al\n0.085942 0.876162 0.501421 Al\n0.738756 0.765940 0.137400 Al\n0.914014 0.875646 0.000776 Al\n0.738744 0.734059 0.362589 Al\n0.914003 0.624350 0.499220 Al\n0.755937 0.476352 0.863886 Si\n0.431169 0.493002 0.861636 Si\n0.755927 0.023645 0.636111 Si\n0.431161 0.006994 0.638357 Si\n0.244377 0.025667 0.136391 Si\n0.570128 0.008895 0.138031 Si\n0.244368 0.474331 0.363604 Si\n0.570122 0.491099 0.361957 Si\n0.929321 0.230524 0.863466 Si\n0.929313 0.269473 0.636530 Si\n0.070550 0.269675 0.137648 Si\n0.070537 0.230321 0.362350 Si\n0.755635 0.974330 0.863602 Si\n0.429881 0.991098 0.861957 Si\n0.755629 0.525668 0.636391 Si\n0.429877 0.508897 0.638031 Si\n0.244079 0.523644 0.136110 Si\n0.568845 0.506992 0.138357 Si\n0.244067 0.976355 0.363886 Si\n0.568833 0.993004 0.361636 Si\n0.929465 0.730320 0.862348 Si\n0.929456 0.769677 0.637648 Si\n0.070694 0.769471 0.136529 Si\n0.070683 0.730526 0.363466 Si\n0.146530 0.436600 0.933465 H\n0.146513 0.063381 0.566545 H\n0.854470 0.061310 0.068025 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O\n0.914710 0.792706 0.171997 O\n0.434122 0.772084 0.050372 O\n0.749817 0.808155 0.050115 O\n0.060043 0.769592 0.054411 O\n0.133718 0.873502 0.331136 O\n0.193102 0.624050 0.340536 O\n0.914702 0.707293 0.327995 O\n0.434106 0.727907 0.449618 O\n0.749807 0.691844 0.449876 O\n0.060025 0.730406 0.445584 O\n",
"nsites": 168,
"nelements": 6,
"elements": [
"K",
"Na",
"Al",
"Si",
"H",
"O"
],
"chemical_system": "Al-H-K-Na-O-Si",
"density": 2.7944620001392497,
"density_atomic": 0.08963189881274422,
"volume": 1874.332712185197,
"volume_molar": 6.718747276102277,
"formula_full": "K6 Na2 Al24 Si24 H16 O96",
"formula_reduced": "K3NaAl12Si12(HO6)8",
"formula_anonymous": "AB3C8D12E12F48",
"energy": -1262.46011762,
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"energy_uncorrected": -1196.50811762,
"band_gap": 4.8271,
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"is_magnetic": false,
"total_magnetization": 0.000483,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:20.452000Z",
"spacegroup": 13
}
]
}