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{
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"results": [
{
"id": "mp-18703",
"created_at": "2022-09-04T14:44:11.422994Z",
"structure_string": "Ba4 Mn4 P8 O28\n1.0\n5.645387 0.000000 -0.022751\n0.000000 8.697096 0.000000\n-0.034089 0.000000 13.152002\nBa Mn P O\n4 4 8 28\ndirect\n0.781712 0.354642 0.219379 Ba\n0.718287 0.854642 0.280621 Ba\n0.218288 0.645358 0.780621 Ba\n0.281713 0.145358 0.719379 Ba\n0.683490 0.840973 0.607345 Mn\n0.316510 0.159027 0.392655 Mn\n0.816510 0.340973 0.892655 Mn\n0.183490 0.659027 0.107345 Mn\n0.310507 0.305202 0.019160 P\n0.189493 0.805202 0.480840 P\n0.689493 0.694798 0.980840 P\n0.810507 0.194798 0.519160 P\n0.251760 0.548744 0.335849 P\n0.751760 0.951256 0.835849 P\n0.748240 0.451256 0.664151 P\n0.248240 0.048743 0.164151 P\n0.235642 0.627199 0.447577 O\n0.264358 0.127199 0.052423 O\n0.764358 0.372801 0.552423 O\n0.735642 0.872802 0.947577 O\n0.500446 0.577386 0.295079 O\n0.999553 0.077387 0.204921 O\n0.499554 0.422613 0.704921 O\n0.000447 0.922613 0.795079 O\n0.183471 0.407816 0.097372 O\n0.316529 0.907816 0.402628 O\n0.816529 0.592184 0.902628 O\n0.683471 0.092184 0.597372 O\n0.803907 0.684330 0.087141 O\n0.696092 0.184329 0.412859 O\n0.196093 0.315671 0.912859 O\n0.303908 0.815671 0.587141 O\n0.561778 0.875434 0.766796 O\n0.938222 0.375434 0.733204 O\n0.438222 0.124567 0.233204 O\n0.061778 0.624567 0.266796 O\n0.808076 0.620841 0.648699 O\n0.691924 0.120842 0.851301 O\n0.420472 0.669361 0.979676 O\n0.308076 0.879158 0.148699 O\n0.920473 0.830639 0.479676 O\n0.579528 0.330639 0.020324 O\n0.079527 0.169361 0.520324 O\n0.191924 0.379158 0.351301 O\n",
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"spacegroup": 14
},
{
"id": "mp-1200370",
"created_at": "2022-09-04T14:44:11.626150Z",
"structure_string": "Mg4 B24 H112 C16 O8\n1.0\n7.348791 0.000000 0.000000\n0.000000 14.626160 0.000000\n0.000000 0.000000 16.674819\nMg B H C O\n4 24 112 16 8\ndirect\n0.711165 0.538391 0.611196 Mg\n0.288835 0.461609 0.111196 Mg\n0.711165 0.961609 0.111196 Mg\n0.288835 0.038391 0.611196 Mg\n0.677770 0.688331 0.532141 B\n0.322230 0.311669 0.032141 B\n0.677770 0.811669 0.032141 B\n0.322230 0.188331 0.532141 B\n0.472422 0.623944 0.526298 B\n0.527578 0.376056 0.026298 B\n0.472422 0.876056 0.026298 B\n0.527578 0.123944 0.526298 B\n0.586535 0.658367 0.436044 B\n0.413465 0.341633 0.936044 B\n0.586535 0.841633 0.936044 B\n0.413465 0.158367 0.436044 B\n0.937697 0.562042 0.726907 B\n0.062303 0.437958 0.226907 B\n0.937697 0.937958 0.226907 B\n0.062303 0.062042 0.726907 B\n0.719427 0.604837 0.753407 B\n0.280573 0.395163 0.253407 B\n0.719427 0.895163 0.253407 B\n0.280573 0.104837 0.753407 B\n0.914208 0.678394 0.760171 B\n0.085792 0.321606 0.260171 B\n0.914208 0.821606 0.260171 B\n0.085792 0.178394 0.760171 B\n0.812498 0.647995 0.557691 H\n0.187502 0.352005 0.057691 H\n0.812498 0.852005 0.057691 H\n0.187502 0.147995 0.557691 H\n0.655230 0.761541 0.563493 H\n0.344770 0.238459 0.063493 H\n0.655230 0.738459 0.063493 H\n0.344770 0.261541 0.563493 H\n0.743289 0.707880 0.463951 H\n0.256711 0.292120 0.963951 H\n0.743289 0.792120 0.963951 H\n0.256711 0.207880 0.463951 H\n0.480612 0.543827 0.548417 H\n0.519388 0.456173 0.048417 H\n0.480612 0.956173 0.048417 H\n0.519388 0.043827 0.548417 H\n0.344704 0.664079 0.554583 H\n0.655296 0.335921 0.054583 H\n0.344704 0.835921 0.054583 H\n0.655296 0.164079 0.554583 H\n0.423518 0.607451 0.454925 H\n0.576482 0.392549 0.954925 H\n0.423518 0.892549 0.954925 H\n0.576482 0.107451 0.454925 H\n0.664682 0.600373 0.397947 H\n0.335318 0.399627 0.897947 H\n0.664682 0.899627 0.897947 H\n0.335318 0.100373 0.397947 H\n0.515733 0.719356 0.398885 H\n0.484267 0.280644 0.898885 H\n0.515733 0.780644 0.898885 H\n0.484267 0.219356 0.398885 H\n0.962564 0.546769 0.655062 H\n0.037436 0.453231 0.155062 H\n0.962564 0.953231 0.155062 H\n0.037436 0.046769 0.655062 H\n0.985310 0.499756 0.769175 H\n0.014690 0.500244 0.269175 H\n0.985310 0.000244 0.269175 H\n0.014690 0.999756 0.769175 H\n0.063156 0.620478 0.734542 H\n0.936844 0.379522 0.234542 H\n0.063156 0.879522 0.234542 H\n0.936844 0.120478 0.734542 H\n0.611256 0.616134 0.697994 H\n0.388744 0.383866 0.197994 H\n0.611256 0.883866 0.197994 H\n0.388744 0.116134 0.697994 H\n0.654425 0.563270 0.808686 H\n0.345575 0.436730 0.308686 H\n0.654425 0.936730 0.308686 H\n0.345575 0.063270 0.808686 H\n0.723313 0.686884 0.777975 H\n0.276687 0.313116 0.277975 H\n0.723313 0.813116 0.277975 H\n0.276687 0.186884 0.777975 H\n0.928838 0.737554 0.710250 H\n0.071162 0.262446 0.210250 H\n0.928838 0.762446 0.210250 H\n0.071162 0.237554 0.710250 H\n0.972027 0.695655 0.826115 H\n0.027973 0.304345 0.326115 H\n0.972027 0.804345 0.326115 H\n0.027973 0.195655 0.826115 H\n0.090463 0.410445 0.489353 H\n0.909537 0.589555 0.989353 H\n0.090463 0.089555 0.989353 H\n0.909537 0.910445 0.489353 H\n0.084193 0.525795 0.526919 H\n0.915807 0.474205 0.026919 H\n0.084193 0.974205 0.026919 H\n0.915807 0.025795 0.526919 H\n0.997795 0.500692 0.428333 H\n0.002205 0.499308 0.928333 H\n0.997795 0.999308 0.928333 H\n0.002205 0.000692 0.428333 H\n0.720265 0.417719 0.415663 H\n0.279735 0.582281 0.915663 H\n0.720265 0.082281 0.915663 H\n0.279735 0.917719 0.415663 H\n0.609323 0.376841 0.505105 H\n0.390677 0.623159 0.005105 H\n0.609323 0.123159 0.005105 H\n0.390677 0.876841 0.505105 H\n0.821738 0.327711 0.474491 H\n0.178262 0.672289 0.974491 H\n0.821738 0.172289 0.974491 H\n0.178262 0.827711 0.474491 H\n0.707029 0.360745 0.756980 H\n0.292971 0.639255 0.256980 H\n0.707029 0.139255 0.256980 H\n0.292971 0.860745 0.756980 H\n0.814156 0.343541 0.661314 H\n0.185844 0.656459 0.161314 H\n0.814156 0.156459 0.161314 H\n0.185844 0.843541 0.661314 H\n0.604637 0.285904 0.683293 H\n0.395363 0.714096 0.183293 H\n0.604637 0.214096 0.183293 H\n0.395363 0.785904 0.683293 H\n0.335735 0.362695 0.682777 H\n0.664265 0.637305 0.182777 H\n0.335735 0.137305 0.182777 H\n0.664265 0.862695 0.682777 H\n0.327460 0.483450 0.663190 H\n0.672540 0.516550 0.163190 H\n0.327460 0.016550 0.163190 H\n0.672540 0.983450 0.663190 H\n0.412380 0.442804 0.757883 H\n0.587620 0.557196 0.257883 H\n0.412380 0.057196 0.257883 H\n0.587620 0.942804 0.757883 H\n0.013749 0.475060 0.490025 C\n0.986251 0.524940 0.990025 C\n0.013749 0.024940 0.990025 C\n0.986251 0.975060 0.490025 C\n0.740209 0.390789 0.476674 C\n0.259791 0.609211 0.976674 C\n0.740209 0.109211 0.976674 C\n0.259791 0.890789 0.476674 C\n0.684094 0.348813 0.692595 C\n0.315906 0.651187 0.192595 C\n0.684094 0.151187 0.192595 C\n0.315906 0.848813 0.692595 C\n0.402796 0.428776 0.693111 C\n0.597204 0.571224 0.193111 C\n0.402796 0.071224 0.193111 C\n0.597204 0.928776 0.693111 C\n0.836213 0.458056 0.524331 O\n0.163787 0.541944 0.024331 O\n0.836213 0.041944 0.024331 O\n0.163787 0.958056 0.524331 O\n0.583475 0.424624 0.658817 O\n0.416525 0.575376 0.158817 O\n0.583475 0.075376 0.158817 O\n0.416525 0.924624 0.658817 O\n",
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"H",
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],
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"density": 0.7316876289231118,
"density_atomic": 0.09150324659142502,
"volume": 1792.2861331061101,
"volume_molar": 6.581341082781153,
"formula_full": "Mg4 B24 H112 C16 O8",
"formula_reduced": "MgB6H28(C2O)2",
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"energy": -775.1049750899999,
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"updated_at": "2021-11-28T01:36:27.684000Z",
"spacegroup": 29
},
{
"id": "mp-1111126",
"created_at": "2022-09-04T14:43:51.203386Z",
"structure_string": "K2 Li1 Lu1 Cl6\n1.0\n0.000000 5.140302 5.140302\n5.140302 0.000000 5.140302\n5.140302 5.140302 0.000000\nK Li Lu Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Lu\n0.749948 0.250052 0.250052 Cl\n0.250052 0.250052 0.749948 Cl\n0.250052 0.749948 0.749948 Cl\n0.250052 0.749948 0.250052 Cl\n0.749948 0.250052 0.749948 Cl\n0.749948 0.749948 0.250052 Cl\n",
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],
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{
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"structure_string": "Ba2 Zn2 P4 O14\n1.0\n5.380611 0.000000 0.000000\n-0.530062 7.575814 0.000000\n-0.418070 -1.727020 7.476882\nBa Zn P O\n2 2 4 14\ndirect\n0.800166 0.720254 0.565510 Ba\n0.199834 0.279746 0.434490 Ba\n0.797770 0.889602 0.106074 Zn\n0.202230 0.110398 0.893926 Zn\n0.704724 0.305588 0.103867 P\n0.295276 0.694412 0.896133 P\n0.298300 0.767597 0.281820 P\n0.701700 0.232403 0.718180 P\n0.788722 0.466361 0.252297 O\n0.211278 0.533639 0.747703 O\n0.569975 0.768428 0.894063 O\n0.430025 0.231572 0.105937 O\n0.295467 0.649947 0.418395 O\n0.704533 0.350053 0.581605 O\n0.731502 0.367613 0.915782 O\n0.268498 0.632387 0.084218 O\n0.452812 0.115367 0.703193 O\n0.547188 0.884633 0.296807 O\n0.927785 0.115423 0.704003 O\n0.072215 0.884577 0.295997 O\n0.115239 0.848870 0.902646 O\n0.884761 0.151130 0.097354 O\n",
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{
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{
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"formation_energy_per_atom": null,
"energy_uncorrected": -351.2750642,
"band_gap": 0.349,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 4.0001654,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:33.732000Z",
"spacegroup": 14
}
]
}