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{
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{
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{
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"structure_string": "Zn2 Cr2 P4 O14\n1.0\n0.800591 5.874673 2.531190\n0.722816 -0.506465 7.216867\n6.284279 -0.227149 1.039063\nZn Cr P O\n2 2 4 14\ndirect\n0.288384 0.186536 0.918779 Zn\n0.711672 0.813337 0.081239 Zn\n0.906033 0.220487 0.318529 Cr\n0.093892 0.779840 0.681278 Cr\n0.213225 0.763435 0.171442 P\n0.786734 0.236574 0.828694 P\n0.638871 0.681946 0.617954 P\n0.361109 0.318007 0.382083 P\n0.625161 0.457557 0.748906 O\n0.374778 0.542439 0.251256 O\n0.057602 0.757665 0.012321 O\n0.942432 0.242286 0.987662 O\n0.258835 0.340767 0.610574 O\n0.741222 0.659055 0.389488 O\n0.599279 0.187792 0.368749 O\n0.400765 0.812234 0.631144 O\n0.626134 0.118464 0.944452 O\n0.373927 0.881439 0.055556 O\n0.927547 0.150500 0.642473 O\n0.072405 0.849613 0.357443 O\n0.213974 0.270037 0.245527 O\n0.786020 0.729988 0.754451 O\n",
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{
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"spacegroup": 221
},
{
"id": "mp-1073688",
"created_at": "2022-09-04T14:47:22.214257Z",
"structure_string": "Mg6 Si6\n1.0\n4.567152 0.000000 0.000000\n-2.185731 5.007885 0.000000\n-0.758429 -1.033632 9.493500\nMg Si\n6 6\ndirect\n0.975980 0.858172 0.355099 Mg\n0.024020 0.141828 0.644901 Mg\n0.551307 0.130645 0.864486 Mg\n0.448693 0.869355 0.135514 Mg\n0.733395 0.546480 0.646496 Mg\n0.266605 0.453520 0.353504 Mg\n0.759581 0.474023 0.138039 Si\n0.863450 0.759176 0.942477 Si\n0.625004 0.156478 0.408174 Si\n0.374996 0.843522 0.591826 Si\n0.240419 0.525977 0.861961 Si\n0.136550 0.240824 0.057523 Si\n",
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"formula_full": "Mg6 Si6",
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{
"id": "mp-1202219",
"created_at": "2022-09-04T14:47:22.226086Z",
"structure_string": "Na10 Fe6 F28\n1.0\n7.723800 0.000000 0.000000\n0.000000 7.723800 0.000000\n0.000000 0.000000 10.288107\nNa Fe F\n10 6 28\ndirect\n0.773142 0.763078 0.760409 Na\n0.226858 0.236922 0.760409 Na\n0.273142 0.736922 0.739591 Na\n0.726858 0.263078 0.739591 Na\n0.763078 0.773142 0.239591 Na\n0.236922 0.226858 0.239591 Na\n0.736922 0.273142 0.260409 Na\n0.263078 0.726858 0.260409 Na\n0.500000 0.500000 0.000000 Na\n0.000000 0.000000 0.500000 Na\n0.000000 0.500000 0.997468 Fe\n0.500000 0.000000 0.502532 Fe\n0.500000 0.000000 0.002532 Fe\n0.000000 0.500000 0.497468 Fe\n0.500000 0.500000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.190684 0.501967 0.870565 F\n0.809316 0.498033 0.870565 F\n0.690684 0.998033 0.629435 F\n0.309316 0.001967 0.629435 F\n0.501967 0.190684 0.129435 F\n0.498033 0.809316 0.129435 F\n0.998033 0.690684 0.370565 F\n0.001967 0.309316 0.370565 F\n0.505004 0.815868 0.872093 F\n0.494996 0.184132 0.872093 F\n0.005004 0.684132 0.627907 F\n0.994996 0.315868 0.627907 F\n0.815868 0.505004 0.127907 F\n0.184132 0.494996 0.127907 F\n0.684132 0.005004 0.372093 F\n0.315868 0.994996 0.372093 F\n0.997250 0.750694 0.990405 F\n0.002750 0.249306 0.990405 F\n0.497250 0.749306 0.509595 F\n0.502750 0.250694 0.509595 F\n0.750694 0.997250 0.009595 F\n0.249306 0.002750 0.009595 F\n0.749306 0.497250 0.490405 F\n0.250694 0.502750 0.490405 F\n0.500000 0.500000 0.686636 F\n0.000000 0.000000 0.813364 F\n0.500000 0.500000 0.313364 F\n0.000000 0.000000 0.186636 F\n",
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{
"id": "mp-1223133",
"created_at": "2022-09-04T14:47:22.434062Z",
"structure_string": "La3 Pr1 Mn4 O12\n1.0\n7.949718 0.000000 0.000000\n0.000000 5.612253 0.000000\n0.000000 0.002581 5.629562\nLa Pr Mn O\n3 1 4 12\ndirect\n0.000000 0.008600 0.966986 La\n0.500000 0.508073 0.531597 La\n0.500000 0.990587 0.032276 La\n0.000000 0.488627 0.461480 Pr\n0.249176 0.999760 0.500515 Mn\n0.750430 0.500271 0.999297 Mn\n0.750824 0.999760 0.500515 Mn\n0.249570 0.500271 0.999297 Mn\n0.000000 0.583383 0.016707 O\n0.000000 0.912446 0.513701 O\n0.500000 0.415821 0.986809 O\n0.500000 0.083008 0.486834 O\n0.203015 0.225008 0.218219 O\n0.796922 0.279163 0.715262 O\n0.704742 0.778335 0.784806 O\n0.294304 0.722192 0.283706 O\n0.295258 0.778335 0.784806 O\n0.705696 0.722192 0.283706 O\n0.796985 0.225008 0.218219 O\n0.203078 0.279163 0.715262 O\n",
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{
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"structure_string": "Sr6 B12 H4 O26\n1.0\n6.686699 0.000000 0.000000\n-0.355436 6.753422 0.000000\n-0.868334 -0.197833 11.469484\nSr B H O\n6 12 4 26\ndirect\n0.566875 0.374991 0.264557 Sr\n0.433125 0.625009 0.735443 Sr\n0.873254 0.726304 0.478226 Sr\n0.126746 0.273696 0.521774 Sr\n0.819044 0.237123 0.971044 Sr\n0.180956 0.762877 0.028956 Sr\n0.322871 0.763235 0.439652 B\n0.677129 0.236765 0.560348 B\n0.552417 0.854617 0.276535 B\n0.447583 0.145383 0.723465 B\n0.038549 0.335251 0.228259 B\n0.961451 0.664749 0.771741 B\n0.880279 0.978662 0.201855 B\n0.119721 0.021338 0.798145 B\n0.382570 0.218657 0.933936 B\n0.617430 0.781343 0.066064 B\n0.766434 0.968204 0.702346 B\n0.233566 0.031796 0.297654 B\n0.019144 0.635464 0.257268 H\n0.980856 0.364536 0.742732 H\n0.242330 0.337751 0.094402 H\n0.757671 0.662249 0.905598 H\n0.741974 0.363060 0.479478 O\n0.258026 0.636940 0.520522 O\n0.487358 0.270350 0.835373 O\n0.512642 0.729650 0.164627 O\n0.487981 0.725349 0.374527 O\n0.512019 0.274651 0.625473 O\n0.784655 0.064593 0.583939 O\n0.215345 0.935407 0.416061 O\n0.812175 0.755612 0.691467 O\n0.187825 0.244388 0.308533 O\n0.865829 0.197623 0.194790 O\n0.134171 0.802377 0.805210 O\n0.090989 0.924899 0.212862 O\n0.909011 0.075101 0.787138 O\n0.461754 0.273720 0.040899 O\n0.538246 0.726280 0.959101 O\n0.439403 0.029078 0.267744 O\n0.560597 0.970922 0.732256 O\n0.800200 0.893949 0.083409 O\n0.199800 0.106051 0.916591 O\n0.958514 0.511372 0.285963 O\n0.041486 0.488628 0.714037 O\n0.767702 0.898374 0.295708 O\n0.232298 0.101626 0.704292 O\n0.125712 0.412338 0.118864 O\n0.874288 0.587662 0.881136 O\n",
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{
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{
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"created_at": "2022-09-04T14:47:19.889911Z",
"structure_string": "Cu4 Pd6 Se8\n1.0\n9.993199 0.000000 0.000000\n0.000000 5.721829 0.000000\n0.000000 2.711284 5.688487\nCu Pd Se\n4 6 8\ndirect\n0.192925 0.382339 0.983577 Cu\n0.807075 0.617661 0.016423 Cu\n0.692925 0.617661 0.516423 Cu\n0.307075 0.382339 0.483577 Cu\n0.128431 0.739711 0.500949 Pd\n0.871569 0.260289 0.499051 Pd\n0.628431 0.260289 0.999051 Pd\n0.371569 0.739711 0.000949 Pd\n0.500000 0.000000 0.500000 Pd\n0.000000 0.000000 0.000000 Pd\n0.187142 0.986656 0.734389 Se\n0.812858 0.013344 0.265611 Se\n0.687142 0.013344 0.765611 Se\n0.312858 0.986656 0.234389 Se\n0.444840 0.529750 0.739847 Se\n0.555160 0.470250 0.260153 Se\n0.944840 0.470250 0.760153 Se\n0.055160 0.529750 0.239847 Se\n",
"nsites": 18,
"nelements": 3,
"elements": [
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"Pd",
"Se"
],
"chemical_system": "Cu-Pd-Se",
"density": 7.782288003047835,
"density_atomic": 0.0553396393885902,
"volume": 325.2641361394776,
"volume_molar": 10.88214673339854,
"formula_full": "Cu4 Pd6 Se8",
"formula_reduced": "Cu2Pd3Se4",
"formula_anonymous": "A2B3C4",
"energy": -83.50767454999999,
"energy_per_atom": -4.639315252777777,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -79.73167455000001,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001871,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:01.502000Z",
"spacegroup": 14
},
{
"id": "mp-1178730",
"created_at": "2022-09-04T14:47:19.893681Z",
"structure_string": "Zn4 B8 N16 F32\n1.0\n12.503024 0.000000 0.000000\n0.000000 7.307155 0.000000\n0.000000 0.000000 12.441567\nZn B N F\n4 8 16 32\ndirect\n0.206428 0.250000 0.088899 Zn\n0.706428 0.250000 0.411101 Zn\n0.793572 0.750000 0.911101 Zn\n0.293572 0.750000 0.588899 Zn\n0.815558 0.250000 0.085108 B\n0.315558 0.250000 0.414892 B\n0.184442 0.750000 0.914892 B\n0.684442 0.750000 0.585108 B\n0.030115 0.250000 0.682402 B\n0.530115 0.250000 0.817598 B\n0.969885 0.750000 0.317598 B\n0.469885 0.750000 0.182402 B\n0.057821 0.250000 0.021507 N\n0.557821 0.250000 0.478493 N\n0.942179 0.750000 0.978493 N\n0.442179 0.750000 0.521507 N\n0.292802 0.250000 0.940252 N\n0.792802 0.250000 0.559748 N\n0.707198 0.750000 0.059748 N\n0.207198 0.750000 0.440252 N\n0.255317 0.026040 0.168341 N\n0.755317 0.473960 0.331659 N\n0.744683 0.526040 0.831659 N\n0.244683 0.973960 0.668341 N\n0.744683 0.973960 0.831659 N\n0.244683 0.526040 0.668341 N\n0.255317 0.473960 0.168341 N\n0.755317 0.026040 0.331659 N\n0.867559 0.250000 0.981282 F\n0.367559 0.250000 0.518718 F\n0.132441 0.750000 0.018718 F\n0.632441 0.750000 0.481282 F\n0.704135 0.250000 0.069816 F\n0.204135 0.250000 0.430184 F\n0.295865 0.750000 0.930184 F\n0.795865 0.750000 0.569816 F\n0.848030 0.091004 0.141298 F\n0.348030 0.408996 0.358702 F\n0.151970 0.591004 0.858702 F\n0.651970 0.908996 0.641298 F\n0.151970 0.908996 0.858702 F\n0.651970 0.591004 0.641298 F\n0.848030 0.408996 0.141298 F\n0.348030 0.091004 0.358702 F\n0.782563 0.250000 0.664237 F\n0.282563 0.250000 0.835763 F\n0.217437 0.750000 0.335763 F\n0.717437 0.750000 0.164237 F\n0.039400 0.250000 0.788137 F\n0.539400 0.250000 0.711863 F\n0.960600 0.750000 0.211863 F\n0.460600 0.750000 0.288137 F\n0.022673 0.407133 0.628849 F\n0.522673 0.092868 0.871151 F\n0.977327 0.907133 0.371151 F\n0.477327 0.592867 0.128849 F\n0.977327 0.592867 0.371151 F\n0.477327 0.907133 0.128849 F\n0.022673 0.092868 0.628849 F\n0.522673 0.407133 0.871151 F\n",
"nsites": 60,
"nelements": 4,
"elements": [
"Zn",
"B",
"N",
"F"
],
"chemical_system": "B-F-N-Zn",
"density": 1.7240859730467852,
"density_atomic": 0.052785274355176284,
"volume": 1136.6806506731023,
"volume_molar": 11.408751462536351,
"formula_full": "Zn4 B8 N16 F32",
"formula_reduced": "ZnB2(NF2)4",
"formula_anonymous": "AB2C4D8",
"energy": -300.11251529,
"energy_per_atom": -5.001875254833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -285.32851529,
"band_gap": 1.3563000000000005,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 23.9987197,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:04.365000Z",
"spacegroup": 62
}
]
}