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{
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{
"id": "mp-1213331",
"created_at": "2022-09-04T14:39:41.362324Z",
"structure_string": "Ga8 P8 H36 N8 O36 F4\n1.0\n9.720033 0.000000 0.000000\n0.000000 9.885722 0.000000\n0.000000 0.000000 10.100971\nGa P H N O F\n8 8 36 8 36 4\ndirect\n0.155165 0.521308 0.177552 Ga\n0.344835 0.478692 0.677552 Ga\n0.844835 0.021308 0.322448 Ga\n0.655165 0.978692 0.822448 Ga\n0.398440 0.260973 0.141099 Ga\n0.101560 0.739027 0.641099 Ga\n0.601560 0.760973 0.358901 Ga\n0.898440 0.239027 0.858901 Ga\n0.078929 0.202738 0.142011 P\n0.421071 0.797262 0.642011 P\n0.921071 0.702738 0.357989 P\n0.578929 0.297262 0.857989 P\n0.422487 0.483935 0.363539 P\n0.077513 0.516065 0.863539 P\n0.577513 0.983935 0.136461 P\n0.922487 0.016065 0.636461 P\n0.250394 0.177904 0.749037 H\n0.249606 0.822096 0.249037 H\n0.749606 0.677904 0.750963 H\n0.750394 0.322096 0.250963 H\n0.721567 0.382202 0.094785 H\n0.778433 0.617798 0.594785 H\n0.278433 0.882202 0.405215 H\n0.221567 0.117798 0.905215 H\n0.119607 0.326456 0.549385 H\n0.380393 0.673544 0.049385 H\n0.880393 0.826456 0.950615 H\n0.619607 0.173544 0.450615 H\n0.359155 0.064340 0.815795 H\n0.140845 0.935660 0.315795 H\n0.640845 0.564340 0.684205 H\n0.859155 0.435660 0.184205 H\n0.494839 0.066660 0.493317 H\n0.005161 0.933340 0.993317 H\n0.505161 0.566660 0.006683 H\n0.994839 0.433340 0.506683 H\n0.046659 0.321592 0.392964 H\n0.453341 0.678408 0.892964 H\n0.953341 0.821592 0.107036 H\n0.546659 0.178408 0.607036 H\n0.460393 0.232719 0.469014 H\n0.039607 0.767281 0.969014 H\n0.539607 0.732719 0.030986 H\n0.960393 0.267281 0.530986 H\n0.198973 0.015285 0.771975 H\n0.301027 0.984715 0.271975 H\n0.801027 0.515285 0.728025 H\n0.698973 0.484715 0.228025 H\n0.207774 0.564611 0.489934 H\n0.292226 0.435389 0.989934 H\n0.792226 0.064611 0.010066 H\n0.707774 0.935389 0.510066 H\n0.029661 0.336514 0.494146 N\n0.470339 0.663486 0.994146 N\n0.970339 0.836514 0.005854 N\n0.529661 0.163486 0.505854 N\n0.257133 0.093187 0.811821 N\n0.242867 0.906813 0.311821 N\n0.742867 0.593187 0.688179 N\n0.757133 0.406813 0.188179 N\n0.232769 0.156809 0.130032 O\n0.267231 0.843191 0.630032 O\n0.767231 0.656809 0.369968 O\n0.732769 0.343191 0.869968 O\n0.453883 0.341914 0.301697 O\n0.046117 0.658086 0.801697 O\n0.546117 0.841914 0.198303 O\n0.953883 0.158086 0.698303 O\n0.308577 0.429858 0.087365 O\n0.191423 0.570142 0.587365 O\n0.691423 0.929858 0.412635 O\n0.808577 0.070142 0.912635 O\n0.267452 0.518751 0.342963 O\n0.232548 0.481249 0.842963 O\n0.732548 0.018751 0.157037 O\n0.767452 0.981249 0.657037 O\n0.065342 0.337951 0.218740 O\n0.434658 0.662049 0.718740 O\n0.934658 0.837951 0.281260 O\n0.565342 0.162049 0.781260 O\n0.029765 0.216635 0.996743 O\n0.470235 0.783365 0.496743 O\n0.970235 0.716635 0.503257 O\n0.529765 0.283365 0.003257 O\n0.003019 0.089639 0.216540 O\n0.496981 0.910361 0.716540 O\n0.996981 0.589639 0.283460 O\n0.503019 0.410361 0.783460 O\n0.045690 0.529770 0.012509 O\n0.454310 0.470230 0.512509 O\n0.954310 0.029770 0.487490 O\n0.545690 0.970230 0.987491 O\n0.481918 0.089000 0.203245 O\n0.018082 0.911000 0.703245 O\n0.518082 0.589000 0.296755 O\n0.981918 0.411000 0.796755 O\n0.228427 0.701844 0.137621 F\n0.271573 0.298156 0.637621 F\n0.771573 0.201844 0.362379 F\n0.728427 0.798156 0.862379 F\n",
"nsites": 100,
"nelements": 6,
"elements": [
"Ga",
"P",
"H",
"N",
"O",
"F"
],
"chemical_system": "F-Ga-H-N-O-P",
"density": 2.74741604647222,
"density_atomic": 0.10302929854633563,
"volume": 970.5976980424334,
"volume_molar": 5.845075958943511,
"formula_full": "Ga8 P8 H36 N8 O36 F4",
"formula_reduced": "Ga2P2H9N2O9F",
"formula_anonymous": "AB2C2D2E9F9",
"energy": -615.6269636999999,
"energy_per_atom": -6.156269636999999,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -586.1589637,
"band_gap": 4.2977,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.001923,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:26.628000Z",
"spacegroup": 19
},
{
"id": "mp-1200098",
"created_at": "2022-09-04T14:39:41.359238Z",
"structure_string": "Ir4 W4 N20 Cl4 O16\n1.0\n8.994990 0.000000 0.000000\n0.000000 9.214026 0.000000\n0.000000 0.000000 12.273695\nIr W N Cl O\n4 4 20 4 16\ndirect\n0.250000 0.375862 0.648376 Ir\n0.250000 0.124138 0.148376 Ir\n0.750000 0.624138 0.351624 Ir\n0.750000 0.875862 0.851624 Ir\n0.250000 0.818391 0.543903 W\n0.250000 0.681609 0.043903 W\n0.750000 0.181609 0.456097 W\n0.750000 0.318391 0.956097 W\n0.090176 0.281625 0.608256 N\n0.409824 0.218375 0.108256 N\n0.590176 0.718375 0.391744 N\n0.909824 0.781625 0.891744 N\n0.909824 0.718375 0.391744 N\n0.590176 0.781625 0.891744 N\n0.409824 0.281625 0.608256 N\n0.090176 0.218375 0.108256 N\n0.052669 0.594235 0.696861 N\n0.447331 0.905765 0.196861 N\n0.552669 0.405765 0.303139 N\n0.947331 0.094235 0.803139 N\n0.947331 0.405765 0.303139 N\n0.552669 0.094235 0.803139 N\n0.447331 0.594235 0.696861 N\n0.052669 0.905765 0.196861 N\n0.250000 0.392637 0.791457 N\n0.250000 0.107363 0.291457 N\n0.750000 0.607363 0.208543 N\n0.750000 0.892637 0.708543 N\n0.250000 0.551562 0.490391 Cl\n0.250000 0.948438 0.990391 Cl\n0.750000 0.448438 0.509609 Cl\n0.750000 0.051562 0.009609 Cl\n0.250000 0.977490 0.621926 O\n0.250000 0.522510 0.121926 O\n0.750000 0.022510 0.378074 O\n0.750000 0.477490 0.878074 O\n0.082780 0.715703 0.673125 O\n0.417220 0.784297 0.173125 O\n0.582780 0.284297 0.326875 O\n0.917220 0.215703 0.826875 O\n0.917220 0.284297 0.326875 O\n0.582780 0.215703 0.826875 O\n0.417220 0.715703 0.673125 O\n0.082780 0.784297 0.173125 O\n0.250000 0.865394 0.405954 O\n0.250000 0.634606 0.905954 O\n0.750000 0.134606 0.594046 O\n0.750000 0.365394 0.094046 O\n",
"nsites": 48,
"nelements": 5,
"elements": [
"Ir",
"W",
"N",
"Cl",
"O"
],
"chemical_system": "Cl-Ir-N-O-W",
"density": 3.562141102938165,
"density_atomic": 0.04718628562274453,
"volume": 1017.2447219889511,
"volume_molar": 12.762481048301106,
"formula_full": "Ir4 W4 N20 Cl4 O16",
"formula_reduced": "IrWN5ClO4",
"formula_anonymous": "ABCD4E5",
"energy": -327.34257461000004,
"energy_per_atom": -6.8196369710416676,
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"energy_uncorrected": -288.92257461,
"band_gap": 0.3305,
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"is_magnetic": true,
"total_magnetization": 11.9977573,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:33.237000Z",
"spacegroup": 62
},
{
"id": "mp-23883",
"created_at": "2022-09-04T14:39:05.877594Z",
"structure_string": "Be16 B8 H8 O32\n1.0\n4.458601 0.000000 0.000000\n0.000000 9.891237 0.000000\n0.000000 0.000000 12.232268\nBe B H O\n16 8 8 32\ndirect\n0.275997 0.237635 0.068348 Be\n0.775997 0.262365 0.931652 Be\n0.724003 0.737635 0.431652 Be\n0.759453 0.002841 0.311003 Be\n0.724003 0.762365 0.931652 Be\n0.224003 0.737635 0.068348 Be\n0.275997 0.262365 0.568348 Be\n0.775997 0.237635 0.431652 Be\n0.259453 0.497159 0.688997 Be\n0.240547 0.502841 0.188997 Be\n0.740547 0.997159 0.811003 Be\n0.240547 0.997159 0.688997 Be\n0.740547 0.502841 0.311003 Be\n0.759453 0.497159 0.811003 Be\n0.224003 0.762365 0.568348 Be\n0.259453 0.002841 0.188997 Be\n0.272220 0.107336 0.392589 B\n0.772220 0.107336 0.107411 B\n0.272220 0.392664 0.892589 B\n0.227780 0.607336 0.392589 B\n0.727780 0.892664 0.607411 B\n0.227780 0.892664 0.892589 B\n0.727780 0.607336 0.107411 B\n0.772220 0.392664 0.607411 B\n0.961805 0.316831 0.276544 H\n0.961805 0.183169 0.776544 H\n0.538195 0.816831 0.276544 H\n0.038195 0.683169 0.723456 H\n0.538195 0.683169 0.776544 H\n0.038195 0.816831 0.223456 H\n0.461805 0.183169 0.723456 H\n0.461805 0.316831 0.223456 H\n0.617540 0.037661 0.187447 O\n0.581388 0.397865 0.896247 O\n0.918612 0.602135 0.396247 O\n0.418612 0.897865 0.603753 O\n0.918612 0.897865 0.896247 O\n0.418612 0.602135 0.103753 O\n0.081388 0.397865 0.603753 O\n0.581388 0.102135 0.396247 O\n0.616581 0.188338 0.035084 O\n0.116581 0.311662 0.964916 O\n0.383419 0.688338 0.464916 O\n0.883419 0.811662 0.535084 O\n0.081388 0.102135 0.103753 O\n0.883419 0.688338 0.035084 O\n0.616581 0.311662 0.535084 O\n0.116581 0.188338 0.464916 O\n0.383419 0.811662 0.964916 O\n0.793483 0.159841 0.825403 O\n0.706517 0.840159 0.325403 O\n0.206517 0.659841 0.674597 O\n0.706517 0.659841 0.825403 O\n0.206517 0.840159 0.174597 O\n0.293483 0.159841 0.674597 O\n0.793483 0.340159 0.325403 O\n0.117540 0.037661 0.312553 O\n0.617540 0.462339 0.687447 O\n0.882460 0.537661 0.187447 O\n0.382460 0.962339 0.812553 O\n0.882460 0.962339 0.687447 O\n0.382460 0.537661 0.312553 O\n0.117540 0.462339 0.812553 O\n0.293483 0.340159 0.174597 O\n",
"nsites": 64,
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"elements": [
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],
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"density": 2.3108675955073466,
"density_atomic": 0.11863798705670768,
"volume": 539.4562196120935,
"volume_molar": 5.076064513064843,
"formula_full": "Be16 B8 H8 O32",
"formula_reduced": "Be2BHO4",
"formula_anonymous": "ABC2D4",
"energy": -472.83924539,
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"energy_uncorrected": -450.85524539,
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"updated_at": "2021-11-28T01:34:29.945000Z",
"spacegroup": 61
},
{
"id": "mp-1111889",
"created_at": "2022-09-04T14:39:41.427246Z",
"structure_string": "Na3 Pr1 Cl6\n1.0\n0.000000 5.441659 5.441659\n5.441659 0.000000 5.441659\n5.441659 5.441659 0.000000\nNa Pr Cl\n3 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Na\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Pr\n0.748981 0.251019 0.251019 Cl\n0.251019 0.251019 0.748981 Cl\n0.251019 0.748981 0.748981 Cl\n0.251019 0.748981 0.251019 Cl\n0.748981 0.251019 0.748981 Cl\n0.748981 0.748981 0.251019 Cl\n",
"nsites": 10,
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"elements": [
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"Pr",
"Cl"
],
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"volume": 322.27303253798385,
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"formula_full": "Na3 Pr1 Cl6",
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"formula_anonymous": "AB3C6",
"energy": -41.70755457,
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"spacegroup": 225
},
{
"id": "mp-768625",
"created_at": "2022-09-04T14:39:41.442602Z",
"structure_string": "Li6 Fe1 Co3 P6 O24\n1.0\n8.435906 0.000000 0.000000\n3.949741 7.532594 0.000000\n3.958303 2.408442 7.133428\nLi Fe Co P O\n6 1 3 6 24\ndirect\n0.978894 0.003820 0.995876 Li\n0.251708 0.649093 0.849344 Li\n0.519768 0.505280 0.493295 Li\n0.736294 0.349416 0.154204 Li\n0.345842 0.157888 0.731629 Li\n0.158759 0.736848 0.347305 Li\n0.146015 0.147876 0.146727 Fe\n0.855167 0.861681 0.853618 Co\n0.644850 0.647736 0.636421 Co\n0.351842 0.351362 0.350229 Co\n0.950226 0.552199 0.249024 P\n0.551741 0.251903 0.948947 P\n0.249426 0.952583 0.549011 P\n0.749515 0.042492 0.457898 P\n0.456550 0.749181 0.038689 P\n0.044398 0.461642 0.750191 P\n0.872031 0.508113 0.700761 O\n0.686333 0.881702 0.497983 O\n0.953263 0.734911 0.080249 O\n0.470449 0.696749 0.881529 O\n0.760081 0.569965 0.406709 O\n0.986421 0.387869 0.190921 O\n0.741939 0.095181 0.928733 O\n0.545259 0.422466 0.767375 O\n0.404727 0.758630 0.567224 O\n0.816373 0.002482 0.615509 O\n0.904680 0.066025 0.261223 O\n0.626268 0.804414 0.989653 O\n0.387509 0.188036 0.991443 O\n0.094153 0.931400 0.743422 O\n0.185744 0.991482 0.388326 O\n0.588456 0.234802 0.442550 O\n0.446091 0.586877 0.230620 O\n0.262542 0.907305 0.071903 O\n0.028797 0.616809 0.806787 O\n0.234720 0.438360 0.585817 O\n0.521252 0.309754 0.113031 O\n0.065159 0.265668 0.907196 O\n0.312955 0.111998 0.517340 O\n0.113806 0.517002 0.312292 O\n",
"nsites": 40,
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"elements": [
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"Fe",
"Co",
"P",
"O"
],
"chemical_system": "Co-Fe-Li-O-P",
"density": 3.092274750483451,
"density_atomic": 0.08824404702780761,
"volume": 453.2883672866356,
"volume_molar": 6.824415881676748,
"formula_full": "Li6 Fe1 Co3 P6 O24",
"formula_reduced": "Li6FeCo3(PO4)6",
"formula_anonymous": "AB3C6D6E24",
"energy": -286.32050730000003,
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"updated_at": "2021-11-28T01:34:25.277000Z",
"spacegroup": 1
},
{
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