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{
"id": "mp-1228787",
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"structure_string": "Ba2 Fe4 P8 H8 O34\n1.0\n0.000000 8.105923 0.000000\n0.049702 0.000000 9.416586\n8.488463 0.000000 -4.350654\nBa Fe P H O\n2 4 8 8 34\ndirect\n0.847648 0.671591 0.846018 Ba\n0.347648 0.328409 0.153982 Ba\n0.339669 0.764052 0.742884 Fe\n0.839669 0.235948 0.257116 Fe\n0.605891 0.258958 0.746499 Fe\n0.105891 0.741042 0.253501 Fe\n0.412384 0.926316 0.507280 P\n0.912384 0.073684 0.492720 P\n0.287720 0.517575 0.910728 P\n0.787720 0.482425 0.089272 P\n0.540431 0.426882 0.516455 P\n0.040431 0.573118 0.483545 P\n0.658612 0.019451 0.911949 P\n0.158612 0.980549 0.088051 P\n0.068108 0.268285 0.508842 H\n0.568108 0.731715 0.491158 H\n0.846052 0.030086 0.751112 H\n0.346052 0.969914 0.248888 H\n0.081389 0.352951 0.790632 H\n0.581389 0.647049 0.209368 H\n0.883721 0.768779 0.501827 H\n0.383721 0.231221 0.498173 H\n0.320300 0.895256 0.630416 O\n0.820300 0.104744 0.369584 O\n0.870378 0.668866 0.513670 O\n0.370378 0.331134 0.486330 O\n0.488772 0.600123 0.564004 O\n0.988772 0.399877 0.435996 O\n0.195532 0.931796 0.912942 O\n0.695532 0.068204 0.087058 O\n0.354771 0.645091 0.870482 O\n0.854771 0.354909 0.129518 O\n0.560127 0.863600 0.844097 O\n0.060127 0.136400 0.155903 O\n0.310693 0.876030 0.354170 O\n0.810693 0.123970 0.645830 O\n0.756754 0.421713 0.911626 O\n0.256754 0.578287 0.088374 O\n0.573345 0.154635 0.891740 O\n0.073345 0.845365 0.108260 O\n0.638825 0.408264 0.645749 O\n0.138825 0.591736 0.354251 O\n0.076848 0.179333 0.538310 O\n0.576848 0.820667 0.461690 O\n0.631311 0.358665 0.358196 O\n0.131311 0.641335 0.641804 O\n0.110340 0.465203 0.825457 O\n0.610340 0.534797 0.174543 O\n0.466570 0.100970 0.565202 O\n0.966570 0.899030 0.434798 O\n0.831471 0.978694 0.823689 O\n0.331471 0.021306 0.176311 O\n0.395844 0.369071 0.856075 O\n0.895844 0.630929 0.143925 O\n0.146926 0.161305 0.885139 O\n0.646926 0.838695 0.114861 O\n",
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"formula_full": "Ba2 Fe4 P8 H8 O34",
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"spacegroup": 4
},
{
"id": "mp-757002",
"created_at": "2022-09-04T14:45:56.374853Z",
"structure_string": "K2 Zr2 P2 C2 O14\n1.0\n6.714119 0.000000 0.000000\n0.000000 5.862521 0.000000\n0.000000 0.134563 10.049702\nK Zr P C O\n2 2 2 2 14\ndirect\n0.548749 0.746604 0.782235 K\n0.048749 0.253396 0.217765 K\n0.223996 0.222196 0.652317 Zr\n0.723996 0.777804 0.347683 Zr\n0.730224 0.271364 0.550201 P\n0.230224 0.728636 0.449799 P\n0.269399 0.277749 0.905706 C\n0.769399 0.722251 0.094294 C\n0.792989 0.695083 0.974494 O\n0.258734 0.074352 0.845102 O\n0.251214 0.448284 0.814960 O\n0.915001 0.231526 0.639623 O\n0.543289 0.229192 0.635708 O\n0.238045 0.896037 0.567735 O\n0.730512 0.519715 0.495305 O\n0.230512 0.480285 0.504695 O\n0.738045 0.103963 0.432265 O\n0.043289 0.770808 0.364292 O\n0.415001 0.768474 0.360377 O\n0.751214 0.551716 0.185040 O\n0.758734 0.925648 0.154898 O\n0.292989 0.304917 0.025506 O\n",
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"formula_full": "K2 Zr2 P2 C2 O14",
"formula_reduced": "KZrPCO7",
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"updated_at": "2021-11-28T01:37:11.072000Z",
"spacegroup": 4
},
{
"id": "mp-1371777",
"created_at": "2022-09-04T14:45:55.717079Z",
"structure_string": "Ca6 Mn4 O14\n1.0\n10.200982 0.000000 0.000000\n0.000000 5.145271 0.000000\n0.000000 2.539117 6.152233\nCa Mn O\n6 4 14\ndirect\n0.129909 0.851936 0.320340 Ca\n0.396026 0.669186 0.679238 Ca\n0.629909 0.148064 0.679660 Ca\n0.896026 0.330814 0.320762 Ca\n0.373548 0.362110 0.318268 Ca\n0.873548 0.637890 0.681732 Ca\n0.136832 0.502302 0.974212 Mn\n0.363162 0.992713 0.996108 Mn\n0.636832 0.497698 0.025788 Mn\n0.863162 0.007287 0.003892 Mn\n0.479184 0.703800 0.005980 O\n0.979184 0.296200 0.994020 O\n0.701440 0.152668 0.024429 O\n0.799224 0.659513 0.010733 O\n0.201440 0.847332 0.975571 O\n0.299224 0.340487 0.989267 O\n0.117061 0.666549 0.678848 O\n0.357595 0.853587 0.309646 O\n0.617061 0.333451 0.321152 O\n0.857595 0.146413 0.690354 O\n0.905256 0.822259 0.306687 O\n0.628232 0.631387 0.716732 O\n0.128232 0.368613 0.283268 O\n0.405256 0.177741 0.693313 O\n",
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"volume": 322.91112672719,
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"formula_full": "Ca6 Mn4 O14",
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{
"id": "mp-728452",
"created_at": "2022-09-04T14:45:57.006682Z",
"structure_string": "Zn4 Mo4 O24\n1.0\n10.333785 0.000000 0.000000\n0.000000 6.297178 0.000000\n0.000000 0.048575 8.568662\nZn Mo O\n4 4 24\ndirect\n0.221609 0.007778 0.070140 Zn\n0.721609 0.992222 0.929860 Zn\n0.218037 0.960696 0.433982 Zn\n0.718037 0.039304 0.566018 Zn\n0.504051 0.185768 0.243619 Mo\n0.004051 0.814232 0.756381 Mo\n0.427491 0.181439 0.746538 Mo\n0.927491 0.818561 0.253462 Mo\n0.610288 0.065475 0.103852 O\n0.110288 0.934525 0.896148 O\n0.579034 0.163856 0.432855 O\n0.079034 0.836144 0.567145 O\n0.488590 0.454074 0.202794 O\n0.988590 0.545926 0.797206 O\n0.339256 0.055722 0.257029 O\n0.839256 0.944278 0.742971 O\n0.329473 0.048388 0.604244 O\n0.829473 0.951612 0.395756 O\n0.358875 0.136604 0.937059 O\n0.858875 0.863396 0.062941 O\n0.423538 0.452554 0.712787 O\n0.923538 0.547446 0.287213 O\n0.600033 0.081922 0.753471 O\n0.100033 0.918078 0.246529 O\n0.165744 0.434530 0.071111 O\n0.665744 0.565470 0.928889 O\n0.749948 0.430942 0.953342 O\n0.249948 0.569058 0.046658 O\n0.170279 0.401111 0.441171 O\n0.670279 0.598889 0.558829 O\n0.759203 0.469754 0.571955 O\n0.259203 0.530246 0.428045 O\n",
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"elements": [
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"formula_full": "Zn4 Mo4 O24",
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{
"id": "mp-758039",
"created_at": "2022-09-04T14:45:56.961687Z",
"structure_string": "Li2 Fe4 C8 O24\n1.0\n9.675655 0.000000 0.000000\n0.000000 7.354658 0.000000\n0.000000 2.727379 8.056630\nLi Fe C O\n2 4 8 24\ndirect\n0.913857 0.255827 0.106053 Li\n0.413857 0.744173 0.893947 Li\n0.345735 0.289868 0.184247 Fe\n0.845735 0.710132 0.815753 Fe\n0.149741 0.819511 0.670468 Fe\n0.649741 0.180489 0.329532 Fe\n0.115019 0.516118 0.999831 C\n0.615019 0.483882 0.000169 C\n0.485404 0.505126 0.383289 C\n0.985404 0.494874 0.616711 C\n0.996811 0.013203 0.890739 C\n0.496811 0.986797 0.109261 C\n0.401808 0.000195 0.520701 C\n0.901808 0.999805 0.479299 C\n0.158484 0.372408 0.123226 O\n0.482072 0.466015 0.016949 O\n0.701334 0.369427 0.098676 O\n0.201334 0.630573 0.901324 O\n0.982072 0.533985 0.983051 O\n0.976668 0.365733 0.548818 O\n0.658484 0.627592 0.876774 O\n0.600938 0.414602 0.386076 O\n0.374771 0.468566 0.312111 O\n0.874771 0.531434 0.687889 O\n0.100938 0.585398 0.613924 O\n0.508148 0.862932 0.038274 O\n0.476668 0.634267 0.451182 O\n0.885534 0.905009 0.914290 O\n0.094434 0.988883 0.792402 O\n0.594434 0.011117 0.207598 O\n0.385534 0.094991 0.085710 O\n0.348287 0.875061 0.653252 O\n0.008148 0.137068 0.961726 O\n0.031152 0.964683 0.479917 O\n0.819087 0.918635 0.600027 O\n0.319087 0.081365 0.399973 O\n0.531152 0.035317 0.520083 O\n0.848287 0.124939 0.346748 O\n",
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"formula_full": "Li2 Fe4 C8 O24",
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{
"id": "mp-1218527",
"created_at": "2022-09-04T14:45:57.090520Z",
"structure_string": "Sr2 Ca2 Dy8 Be4 O20\n1.0\n7.037002 0.000000 0.000000\n0.000000 6.399548 0.000000\n0.000000 0.049190 9.358105\nSr Ca Dy Be O\n2 2 8 4 20\ndirect\n0.519786 0.917522 0.824731 Sr\n0.019786 0.082478 0.175269 Sr\n0.016371 0.416238 0.676796 Ca\n0.516371 0.583762 0.323204 Ca\n0.254786 0.902991 0.519628 Dy\n0.251627 0.594690 0.022258 Dy\n0.754786 0.097009 0.480372 Dy\n0.751627 0.405310 0.977742 Dy\n0.477697 0.071917 0.178646 Dy\n0.977697 0.928083 0.821354 Dy\n0.966625 0.566674 0.328724 Dy\n0.466625 0.433326 0.671276 Dy\n0.253914 0.309594 0.399710 Be\n0.249300 0.196514 0.896196 Be\n0.753914 0.690406 0.600290 Be\n0.749300 0.803486 0.103804 Be\n0.944805 0.676495 0.077936 O\n0.553193 0.800221 0.568548 O\n0.444805 0.323505 0.922064 O\n0.053193 0.199779 0.431452 O\n0.052685 0.310066 0.930331 O\n0.446847 0.180297 0.431142 O\n0.552685 0.689934 0.069669 O\n0.946847 0.819703 0.568858 O\n0.249338 0.976952 0.988902 O\n0.252090 0.523663 0.493038 O\n0.749338 0.023048 0.011098 O\n0.752090 0.476337 0.506962 O\n0.258845 0.370353 0.223077 O\n0.244004 0.139289 0.718656 O\n0.758845 0.629647 0.776923 O\n0.744004 0.860711 0.281344 O\n0.264105 0.838452 0.281602 O\n0.243980 0.660426 0.777356 O\n0.764105 0.161548 0.718398 O\n0.743980 0.339574 0.222644 O\n",
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"formula_full": "Sr2 Ca2 Dy8 Be4 O20",
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{
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"created_at": "2022-09-04T14:45:57.074883Z",
"structure_string": "Li2 Nd2 B2 O8\n1.0\n6.715398 0.000000 0.000000\n0.000000 4.900964 0.000000\n0.000000 1.801378 4.862786\nLi Nd B O\n2 2 2 8\ndirect\n0.816327 0.511840 0.538085 Li\n0.316327 0.488160 0.461915 Li\n0.080124 0.808577 0.912967 Nd\n0.580124 0.191423 0.087033 Nd\n0.592223 0.861396 0.695677 B\n0.092223 0.138604 0.304323 B\n0.750428 0.663871 0.856936 O\n0.250428 0.336129 0.143064 O\n0.426120 0.895145 0.868557 O\n0.926120 0.104855 0.131443 O\n0.655307 0.173526 0.585308 O\n0.155307 0.826474 0.414692 O\n0.035870 0.246353 0.524120 O\n0.535870 0.753647 0.475880 O\n",
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],
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{
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"formation_energy_per_atom": null,
"energy_uncorrected": -144.33069288,
"band_gap": 1.8918,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.006029,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:11.447000Z",
"spacegroup": 4
},
{
"id": "mp-1219101",
"created_at": "2022-09-04T14:45:58.079836Z",
"structure_string": "Sm2 Ti2 Nb2 Bi4 O18\n1.0\n5.488872 0.000000 0.000000\n0.000000 5.440370 0.000000\n0.000000 2.639856 12.660116\nSm Ti Nb Bi O\n2 2 2 4 18\ndirect\n0.482251 0.242546 0.000051 Sm\n0.982251 0.757454 0.999949 Sm\n0.518152 0.664491 0.171674 Ti\n0.018152 0.335509 0.828326 Ti\n0.522783 0.824233 0.829225 Nb\n0.022783 0.175767 0.170775 Nb\n0.484670 0.021786 0.397366 Bi\n0.482862 0.427027 0.601222 Bi\n0.984670 0.978214 0.602634 Bi\n0.982862 0.572973 0.398778 Bi\n0.528328 0.670547 0.310326 O\n0.529243 0.977196 0.684200 O\n0.028328 0.329453 0.689674 O\n0.029243 0.022804 0.315800 O\n0.842007 0.476566 0.172995 O\n0.847951 0.641572 0.827306 O\n0.342007 0.523434 0.827005 O\n0.347951 0.358428 0.172694 O\n0.560083 0.665907 0.998832 O\n0.060083 0.334093 0.001168 O\n0.747175 0.256289 0.498169 O\n0.745554 0.753008 0.501852 O\n0.247175 0.743711 0.501831 O\n0.245554 0.246992 0.498148 O\n0.753828 0.978165 0.122713 O\n0.755914 0.100696 0.877565 O\n0.253828 0.021835 0.877287 O\n0.255914 0.899304 0.122435 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
"Sm",
"Ti",
"Nb",
"Bi",
"O"
],
"chemical_system": "Bi-Nb-O-Sm-Ti",
"density": 7.494179618110258,
"density_atomic": 0.0740642801317948,
"volume": 378.04998509639165,
"volume_molar": 8.130965087737046,
"formula_full": "Sm2 Ti2 Nb2 Bi4 O18",
"formula_reduced": "SmTiNbBi2O9",
"formula_anonymous": "ABCD2E9",
"energy": -230.18238126000008,
"energy_per_atom": -8.22079933071429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -217.81638126,
"band_gap": 2.722,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0038983,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:08.210000Z",
"spacegroup": 4
}
]
}