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{
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{
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{
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{
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"created_at": "2022-09-04T14:40:23.122460Z",
"structure_string": "Cr4 N8\n1.0\n2.813110 -4.903900 0.000000\n2.813110 4.903900 0.000000\n0.000000 0.000000 9.123717\nCr N\n4 8\ndirect\n0.330302 0.662380 0.561282 Cr\n0.662380 0.330302 0.438718 Cr\n0.330302 0.662380 0.938718 Cr\n0.662380 0.330302 0.061282 Cr\n0.677875 0.348244 0.250000 N\n0.348244 0.677875 0.750000 N\n0.473073 0.473073 0.500000 N\n0.473073 0.473073 0.000000 N\n0.505256 0.988929 0.491439 N\n0.988929 0.505256 0.508561 N\n0.505256 0.988929 0.008561 N\n0.988929 0.505256 0.991439 N\n",
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{
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{
"id": "mp-555605",
"created_at": "2022-09-04T14:40:22.609543Z",
"structure_string": "K4 Mn4 P4 O16\n1.0\n5.565972 0.011259 0.078555\n0.327708 8.771968 0.300013\n0.007393 0.001560 9.057349\nK Mn P O\n4 4 4 16\ndirect\n0.761276 0.999157 0.679212 K\n0.238718 0.000747 0.320778 K\n0.782408 0.494900 0.823324 K\n0.217553 0.505073 0.176664 K\n0.727476 0.823836 0.103790 Mn\n0.690324 0.341960 0.421071 Mn\n0.272412 0.176437 0.896190 Mn\n0.309719 0.658071 0.578966 Mn\n0.766492 0.203292 0.092884 P\n0.233556 0.796727 0.907115 P\n0.781091 0.703858 0.443649 P\n0.218898 0.296100 0.556324 P\n0.243775 0.956867 0.829663 O\n0.756255 0.043187 0.170392 O\n0.001830 0.219529 0.488145 O\n0.998172 0.780381 0.511861 O\n0.349869 0.674087 0.805646 O\n0.650195 0.325880 0.194439 O\n0.735220 0.548210 0.527113 O\n0.264779 0.451750 0.472870 O\n0.965818 0.756821 0.938824 O\n0.034192 0.243126 0.061131 O\n0.630094 0.207852 0.943042 O\n0.369986 0.792145 0.056923 O\n0.171446 0.323037 0.723132 O\n0.828451 0.677051 0.276799 O\n0.450555 0.194128 0.533255 O\n0.549440 0.805791 0.466796 O\n",
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{
"id": "mp-1173728",
"created_at": "2022-09-04T14:40:30.688871Z",
"structure_string": "Na4 Mn2 Cd2 Fe2 P6 O24\n1.0\n6.425747 6.143399 0.000000\n-6.425747 6.143399 0.000000\n0.000000 2.749584 6.051796\nNa Mn Cd Fe P O\n4 2 2 2 6 24\ndirect\n0.980070 0.019930 0.500000 Na\n0.024637 0.975363 0.000000 Na\n0.501837 0.498279 0.250698 Na\n0.501721 0.498163 0.749302 Na\n0.375348 0.070909 0.611037 Mn\n0.929091 0.624652 0.388963 Mn\n0.270896 0.729104 0.500000 Cd\n0.730117 0.269883 0.000000 Cd\n0.617560 0.933063 0.883785 Fe\n0.066937 0.382440 0.116215 Fe\n0.659187 0.872096 0.375551 P\n0.127904 0.340813 0.624449 P\n0.342829 0.132471 0.121714 P\n0.867529 0.657171 0.878286 P\n0.719726 0.280274 0.500000 P\n0.284530 0.715470 0.000000 P\n0.154161 0.165712 0.656622 O\n0.834288 0.845839 0.343378 O\n0.815365 0.825349 0.874254 O\n0.174651 0.184635 0.125746 O\n0.256381 0.827037 0.792003 O\n0.172963 0.743619 0.207997 O\n0.739701 0.153147 0.709647 O\n0.846853 0.260299 0.290353 O\n0.316548 0.008340 0.350885 O\n0.991660 0.683452 0.649115 O\n0.655342 0.991828 0.149234 O\n0.008172 0.344658 0.850766 O\n0.280284 0.455481 0.571380 O\n0.544519 0.719716 0.428620 O\n0.720881 0.537526 0.924583 O\n0.462474 0.279119 0.075417 O\n0.557632 0.260198 0.466035 O\n0.739802 0.442368 0.533965 O\n0.459479 0.740813 0.001397 O\n0.259187 0.540521 0.998603 O\n0.605012 0.946353 0.566575 O\n0.053647 0.394988 0.433425 O\n0.403276 0.052197 0.938044 O\n0.947803 0.596724 0.061956 O\n",
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{
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"structure_string": "Na12 V4 Si4 B4 O28\n1.0\n0.066861 0.000070 5.343615\n8.920805 6.625553 0.142815\n-8.921006 6.625817 -0.142640\nNa V Si B O\n12 4 4 4 28\ndirect\n0.764851 0.167386 0.082542 Na\n0.764734 0.667534 0.582535 Na\n0.235168 0.832608 0.917450 Na\n0.235305 0.332454 0.417524 Na\n0.253992 0.128745 0.875564 Na\n0.253607 0.628669 0.375448 Na\n0.253749 0.374527 0.121243 Na\n0.253946 0.874443 0.621380 Na\n0.746104 0.625494 0.878816 Na\n0.746033 0.125526 0.378663 Na\n0.745928 0.871188 0.124452 Na\n0.746179 0.371330 0.624555 Na\n0.788472 0.044073 0.705820 V\n0.211521 0.955853 0.294099 V\n0.788644 0.544119 0.205825 V\n0.211350 0.455874 0.794167 V\n0.722564 0.338490 0.911475 Si\n0.722755 0.838600 0.411386 Si\n0.277468 0.661525 0.088479 Si\n0.277218 0.161389 0.588594 Si\n0.733314 0.407805 0.342313 B\n0.733134 0.907725 0.842194 B\n0.266735 0.592178 0.657704 B\n0.266905 0.092298 0.157823 B\n0.318889 0.165342 0.084827 O\n0.318910 0.665172 0.584675 O\n0.681123 0.834698 0.915208 O\n0.681062 0.334798 0.415324 O\n0.969772 0.439078 0.311013 O\n0.969284 0.939052 0.810864 O\n0.030364 0.560910 0.689025 O\n0.030754 0.060939 0.189129 O\n0.544635 0.466462 0.283652 O\n0.544003 0.966323 0.783633 O\n0.455549 0.533572 0.716358 O\n0.456030 0.033680 0.216380 O\n0.426299 0.366394 0.883638 O\n0.426417 0.866483 0.383487 O\n0.573678 0.633699 0.116374 O\n0.573594 0.133512 0.616504 O\n0.106175 0.585711 0.164278 O\n0.106212 0.085465 0.664452 O\n0.893775 0.414312 0.835623 O\n0.893742 0.914516 0.335542 O\n0.790009 0.187728 0.865188 O\n0.790314 0.687884 0.365110 O\n0.790272 0.384829 0.062214 O\n0.790050 0.884843 0.562178 O\n0.209836 0.615204 0.937771 O\n0.209926 0.115146 0.437805 O\n0.209933 0.812281 0.134793 O\n0.209715 0.312132 0.634903 O\n",
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{
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{
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{
"id": "mp-776498",
"created_at": "2022-09-04T14:40:09.415953Z",
"structure_string": "Mn8 O12 F4\n1.0\n3.340564 4.363810 0.000000\n-3.340564 4.363810 0.000000\n0.000000 0.426708 8.735822\nMn O F\n8 12 4\ndirect\n0.623416 0.626709 0.875545 Mn\n0.891861 0.857346 0.625868 Mn\n0.231056 0.269690 0.749277 Mn\n0.485358 0.514642 0.500000 Mn\n0.730310 0.768944 0.250723 Mn\n0.142654 0.108139 0.374132 Mn\n0.373291 0.376584 0.124455 Mn\n0.027536 0.972464 0.000000 Mn\n0.939109 0.557961 0.750028 O\n0.717086 0.728009 0.474130 O\n0.469005 0.474184 0.720618 O\n0.226072 0.218228 0.970308 O\n0.973524 0.972748 0.221925 O\n0.027252 0.026476 0.778075 O\n0.525816 0.530995 0.279382 O\n0.271991 0.282914 0.525870 O\n0.781772 0.773928 0.029692 O\n0.198162 0.801838 0.500000 O\n0.442039 0.060891 0.249972 O\n0.312657 0.687343 0.000000 O\n0.546048 0.965927 0.743985 F\n0.810176 0.189824 0.500000 F\n0.719735 0.280265 0.000000 F\n0.034073 0.453952 0.256015 F\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Mn",
"O",
"F"
],
"chemical_system": "F-Mn-O",
"density": 4.612649718482285,
"density_atomic": 0.09423057473138828,
"volume": 254.6944032593869,
"volume_molar": 6.390856446717627,
"formula_full": "Mn8 O12 F4",
"formula_reduced": "Mn2O3F",
"formula_anonymous": "AB2C3",
"energy": -189.26947285,
"energy_per_atom": -7.886228035416667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -165.83347285,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 27.9993385,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:52.465000Z",
"spacegroup": 5
},
{
"id": "mp-510728",
"created_at": "2022-09-04T14:40:19.280029Z",
"structure_string": "Mn1 Co1 H18 C6 N12\n1.0\n4.891526 -5.549599 0.000000\n4.891526 5.549599 0.000000\n-1.404680 0.000000 7.263054\nMn Co H C N\n1 1 18 6 12\ndirect\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Co\n0.867622 0.305301 0.044912 H\n0.044912 0.867622 0.305301 H\n0.305301 0.044912 0.867622 H\n0.132378 0.694699 0.955088 H\n0.955088 0.132378 0.694699 H\n0.694699 0.955088 0.132378 H\n0.876745 0.215166 0.237676 H\n0.237676 0.876745 0.215166 H\n0.215166 0.237676 0.876745 H\n0.123255 0.784834 0.762324 H\n0.762324 0.123255 0.784834 H\n0.784834 0.762324 0.123255 H\n0.064996 0.325714 0.182488 H\n0.182488 0.064996 0.325714 H\n0.325714 0.182488 0.064996 H\n0.935004 0.674286 0.817512 H\n0.817512 0.935004 0.674286 H\n0.674286 0.817512 0.935004 H\n0.449169 0.732910 0.629079 C\n0.629079 0.449169 0.732910 C\n0.732910 0.629079 0.449169 C\n0.550831 0.267090 0.370921 C\n0.370921 0.550831 0.267090 C\n0.267090 0.370921 0.550831 C\n0.947900 0.235459 0.129597 N\n0.129597 0.947901 0.235459 N\n0.235459 0.129597 0.947900 N\n0.052100 0.764541 0.870403 N\n0.870403 0.052100 0.764541 N\n0.764541 0.870403 0.052100 N\n0.419850 0.870557 0.711383 N\n0.711383 0.419850 0.870557 N\n0.870557 0.711383 0.419850 N\n0.580150 0.129443 0.288617 N\n0.288617 0.580150 0.129443 N\n0.129443 0.288617 0.580150 N\n",
"nsites": 38,
"nelements": 5,
"elements": [
"Mn",
"Co",
"H",
"C",
"N"
],
"chemical_system": "C-Co-H-Mn-N",
"density": 1.5671916360383338,
"density_atomic": 0.09636700425066012,
"volume": 394.3258410436651,
"volume_molar": 6.249172947553517,
"formula_full": "Mn1 Co1 H18 C6 N12",
"formula_reduced": "MnCoH18(CN2)6",
"formula_anonymous": "ABC6D12E18",
"energy": -241.63798063,
"energy_per_atom": -6.358894227105263,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -237.30598063,
"band_gap": 0.1312999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9999639,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:52.467000Z",
"spacegroup": 148
}
]
}