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{
"id": "mp-1244956",
"created_at": "2022-09-04T14:48:12.135693Z",
"structure_string": "Ti75 O25\n1.0\n11.438022 0.084314 -0.013692\n0.080183 11.722271 0.137427\n-0.003974 0.102836 10.854710\nTi O\n75 25\ndirect\n0.583733 0.965262 0.632973 Ti\n0.391411 0.126047 0.458271 Ti\n0.925628 0.316748 0.728503 Ti\n0.721541 0.799617 0.018346 Ti\n0.493057 0.521152 0.874455 Ti\n0.056931 0.517130 0.179534 Ti\n0.267794 0.704299 0.516080 Ti\n0.804430 0.201827 0.002304 Ti\n0.027156 0.856013 0.563394 Ti\n0.396448 0.944164 0.805191 Ti\n0.101552 0.676845 0.717503 Ti\n0.766551 0.787852 0.608185 Ti\n0.585414 0.123402 0.323907 Ti\n0.082351 0.634008 0.405315 Ti\n0.942291 0.366118 0.983100 Ti\n0.974893 0.312057 0.249939 Ti\n0.685718 0.608685 0.456941 Ti\n0.245020 0.099982 0.962674 Ti\n0.745674 0.379674 0.171311 Ti\n0.197740 0.262577 0.307776 Ti\n0.288555 0.482758 0.702018 Ti\n0.824387 0.586142 0.019542 Ti\n0.657893 0.621486 0.191653 Ti\n0.855594 0.925580 0.270291 Ti\n0.137942 0.257397 0.812105 Ti\n0.235789 0.963361 0.542585 Ti\n0.986026 0.077786 0.893845 Ti\n0.516048 0.540737 0.617282 Ti\n0.035467 0.076355 0.665157 Ti\n0.185523 0.331726 0.054486 Ti\n0.469755 0.319391 0.645257 Ti\n0.493012 0.755468 0.552040 Ti\n0.066334 0.483720 0.821635 Ti\n0.461047 0.444579 0.127303 Ti\n0.990121 0.907559 0.067482 Ti\n0.918573 0.811553 0.834991 Ti\n0.868664 0.719094 0.211514 Ti\n0.571135 0.146855 0.827654 Ti\n0.036806 0.075920 0.392689 Ti\n0.864383 0.479568 0.380218 Ti\n0.253460 0.691022 0.199694 Ti\n0.799069 0.046806 0.733962 Ti\n0.662733 0.821381 0.381786 Ti\n0.556859 0.884977 0.192315 Ti\n0.647001 0.185520 0.575609 Ti\n0.374405 0.852307 0.359802 Ti\n0.881135 0.244026 0.478640 Ti\n0.376077 0.304629 0.901570 Ti\n0.818218 0.550432 0.796641 Ti\n0.325509 0.136077 0.709078 Ti\n0.104942 0.853480 0.302648 Ti\n0.395505 0.174398 0.156782 Ti\n0.090476 0.690534 0.982299 Ti\n0.157168 0.911753 0.800570 Ti\n0.727424 0.405332 0.625878 Ti\n0.500595 0.967171 0.995160 Ti\n0.922695 0.569638 0.603096 Ti\n0.269490 0.871999 0.036700 Ti\n0.087797 0.424208 0.505063 Ti\n0.599182 0.725532 0.795131 Ti\n0.259968 0.485276 0.286248 Ti\n0.803672 0.152432 0.254068 Ti\n0.695343 0.376268 0.889717 Ti\n0.276173 0.535574 0.976800 Ti\n0.035862 0.137042 0.124465 Ti\n0.356865 0.368629 0.455589 Ti\n0.724054 0.019921 0.051932 Ti\n0.807310 0.998873 0.491060 Ti\n0.252270 0.027326 0.257588 Ti\n0.590650 0.241499 0.079885 Ti\n0.469987 0.706315 0.039201 Ti\n0.471352 0.628209 0.336592 Ti\n0.594975 0.398747 0.386392 Ti\n0.177531 0.227396 0.553125 Ti\n0.336372 0.711320 0.804517 Ti\n0.210872 0.111567 0.415195 O\n0.638637 0.517445 0.762549 O\n0.531719 0.371109 0.964095 O\n0.931562 0.738294 0.662539 O\n0.809876 0.215253 0.649830 O\n0.436365 0.460585 0.316621 O\n0.966145 0.922020 0.407837 O\n0.229293 0.399133 0.862476 O\n0.915274 0.752929 0.024162 O\n0.288352 0.703407 0.001082 O\n0.739645 0.150238 0.425783 O\n0.097733 0.494387 0.006153 O\n0.470738 0.823622 0.715291 O\n0.691849 0.998613 0.253426 O\n0.197686 0.812601 0.647347 O\n0.127137 0.800712 0.125106 O\n0.954692 0.602325 0.297437 O\n0.210816 0.175241 0.142196 O\n0.406247 0.108024 0.878164 O\n0.350680 0.017066 0.093315 O\n0.898343 0.450969 0.138737 O\n0.515617 0.252512 0.458172 O\n0.767297 0.711396 0.860744 O\n0.904034 0.402363 0.551000 O\n0.620971 0.289700 0.733728 O\n",
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"elements": [
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"formula_full": "Ti75 O25",
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"spacegroup": 1
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{
"id": "mp-1196860",
"created_at": "2022-09-04T14:48:12.159023Z",
"structure_string": "K2 Cr6 Bi2 O24\n1.0\n6.967344 0.000000 0.000000\n-0.768261 7.263756 0.000000\n-0.374848 -1.550312 10.953363\nK Cr Bi O\n2 6 2 24\ndirect\n0.143586 0.008187 0.677486 K\n0.856414 0.991813 0.322514 K\n0.840944 0.758405 0.961784 Cr\n0.159056 0.241595 0.038216 Cr\n0.637147 0.473441 0.254434 Cr\n0.362853 0.526559 0.745566 Cr\n0.394968 0.181603 0.386394 Cr\n0.605032 0.818397 0.613606 Cr\n0.354337 0.780976 0.080285 Bi\n0.645663 0.219024 0.919715 Bi\n0.930966 0.795465 0.834049 O\n0.069034 0.204535 0.165951 O\n0.321284 0.085942 0.000553 O\n0.678716 0.914058 0.999447 O\n0.024794 0.787019 0.071205 O\n0.975206 0.212981 0.928795 O\n0.275989 0.455619 0.052132 O\n0.724011 0.544381 0.947868 O\n0.612472 0.677895 0.208961 O\n0.387528 0.322105 0.791039 O\n0.821431 0.492565 0.347831 O\n0.178569 0.507435 0.652169 O\n0.332626 0.687972 0.861698 O\n0.667374 0.312028 0.138302 O\n0.575214 0.602036 0.671188 O\n0.424786 0.397964 0.328812 O\n0.594674 0.991439 0.731416 O\n0.405326 0.008561 0.268584 O\n0.806304 0.843187 0.545005 O\n0.193696 0.156813 0.454995 O\n0.422036 0.817601 0.520323 O\n0.577964 0.182399 0.479677 O\n0.190580 0.755552 0.268576 O\n0.809420 0.244448 0.731424 O\n",
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"volume": 554.3396986443555,
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"formula_full": "K2 Cr6 Bi2 O24",
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{
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"structure_string": "Na6 Sc4 P6 O24\n1.0\n4.528588 7.816149 0.000000\n-4.528588 7.816149 0.000000\n0.000000 5.198533 7.467855\nNa Sc P O\n6 4 6 24\ndirect\n0.748576 0.888261 0.750902 Na\n0.111739 0.251424 0.749098 Na\n0.251424 0.111739 0.249098 Na\n0.888261 0.748576 0.250902 Na\n0.500000 0.000000 0.500000 Na\n0.000000 0.500000 0.000000 Na\n0.646791 0.157581 0.054562 Sc\n0.157581 0.646791 0.554562 Sc\n0.353209 0.842419 0.945438 Sc\n0.842419 0.353209 0.445438 Sc\n0.045664 0.954336 0.750000 P\n0.750958 0.549230 0.745238 P\n0.450770 0.249042 0.754762 P\n0.249042 0.450770 0.254762 P\n0.549230 0.750958 0.245238 P\n0.954336 0.045664 0.250000 P\n0.881088 0.986092 0.919616 O\n0.717820 0.381543 0.909073 O\n0.480569 0.207927 0.926354 O\n0.207927 0.480569 0.426354 O\n0.381543 0.717820 0.409073 O\n0.986092 0.881088 0.419616 O\n0.118912 0.013908 0.080384 O\n0.282180 0.618457 0.090927 O\n0.519431 0.792073 0.073646 O\n0.792073 0.519431 0.573646 O\n0.618457 0.282180 0.590927 O\n0.013908 0.118912 0.580384 O\n0.780724 0.060767 0.240090 O\n0.408945 0.272414 0.242409 O\n0.567885 0.916703 0.239828 O\n0.916703 0.567885 0.739828 O\n0.272414 0.408945 0.742409 O\n0.060767 0.780724 0.740090 O\n0.219276 0.939233 0.759910 O\n0.591055 0.727586 0.757591 O\n0.432115 0.083297 0.760172 O\n0.083297 0.432115 0.260172 O\n0.727586 0.591055 0.257591 O\n0.939233 0.219276 0.259910 O\n",
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"formula_full": "Na6 Sc4 P6 O24",
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{
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"structure_string": "Yb1 Ag1 Pd2\n1.0\n0.000000 3.311187 3.311187\n3.311187 0.000000 3.311187\n3.311187 3.311187 0.000000\nYb Ag Pd\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Yb\n0.500000 0.500000 0.500000 Ag\n0.250000 0.250000 0.250000 Pd\n0.750000 0.750000 0.750000 Pd\n",
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{
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"structure_string": "K1 Tm1 O2\n1.0\n6.316339 -1.711849 0.000000\n6.316339 1.711849 0.000000\n5.852395 0.000000 2.928488\nK Tm O\n1 1 2\ndirect\n0.000000 0.000000 0.000000 K\n0.500000 0.500000 0.500000 Tm\n0.227713 0.227713 0.227713 O\n0.772287 0.772287 0.772287 O\n",
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{
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{
"id": "mp-1183436",
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"id": "mp-706836",
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"structure_string": "Mn27 Nb13 O60\n1.0\n4.759707 0.005748 3.173440\n1.701345 4.429151 3.166452\n0.452717 0.221026 56.891841\nMn Nb O\n27 13 60\ndirect\n0.283029 0.281717 0.027673 Mn\n0.282662 0.286454 0.128094 Mn\n0.784866 0.778924 0.077902 Mn\n0.283137 0.284358 0.228559 Mn\n0.786042 0.784650 0.178274 Mn\n0.280696 0.289408 0.328465 Mn\n0.783062 0.783814 0.278477 Mn\n0.269231 0.275263 0.431532 Mn\n0.483882 0.491580 0.454273 Mn\n0.785045 0.770654 0.379677 Mn\n0.283991 0.284207 0.531305 Mn\n0.495455 0.497589 0.552872 Mn\n0.784002 0.773155 0.481882 Mn\n0.276154 0.286631 0.632013 Mn\n0.493086 0.495620 0.651808 Mn\n0.784917 0.782485 0.580709 Mn\n-0.001101 0.985621 0.699690 Mn\n0.313901 0.300510 0.728069 Mn\n0.512623 0.511209 0.747960 Mn\n0.799791 0.780347 0.680251 Mn\n0.293313 0.292800 0.826092 Mn\n0.507966 0.507820 0.848361 Mn\n0.800117 0.808446 0.776434 Mn\n0.303604 0.298703 0.923958 Mn\n0.518377 0.506861 0.946845 Mn\n0.791482 0.794323 0.877491 Mn\n0.786005 0.809027 0.974477 Mn\n0.001202 0.024338 0.995717 Nb\n0.505608 0.496282 0.048105 Nb\n0.495251 0.493203 0.149423 Nb\n0.993232 0.995507 0.099176 Nb\n0.494036 0.493331 0.249800 Nb\n0.991960 0.993714 0.300018 Nb\n0.994522 0.994206 0.199582 Nb\n0.493307 0.491372 0.350910 Nb\n-0.007430 0.977021 0.403546 Nb\n0.990015 0.985267 0.502521 Nb\n0.984979 -0.005612 0.602064 Nb\n0.010355 0.003618 0.798655 Nb\n0.010030 0.006825 0.896998 Nb\n0.117274 0.359949 0.072795 O\n0.356319 0.717821 0.012991 O\n0.712993 0.114907 0.037545 O\n0.225152 0.852759 0.062292 O\n0.614464 0.220739 0.086163 O\n0.115306 0.364057 0.172380 O\n0.860034 0.601369 0.024804 O\n0.362966 0.721181 0.111683 O\n0.719675 0.119592 0.136322 O\n0.219643 0.867538 0.161378 O\n0.616312 0.219422 0.186680 O\n0.117582 0.363835 0.272532 O\n0.861834 0.618275 0.122471 O\n0.365746 0.721644 0.211436 O\n0.719540 0.117204 0.236552 O\n0.218688 0.865993 0.261739 O\n0.620503 0.220721 0.286447 O\n0.119470 0.358138 0.371262 O\n0.864809 0.615101 0.222346 O\n0.370471 0.712191 0.311108 O\n0.725024 0.119796 0.336705 O\n0.228838 0.867876 0.358962 O\n0.614182 0.233868 0.385850 O\n0.091611 0.360130 0.472224 O\n0.855635 0.617706 0.322602 O\n0.365202 0.736311 0.409217 O\n0.727061 0.104393 0.436314 O\n0.183741 0.891665 0.461843 O\n0.596242 0.184828 0.492403 O\n0.092631 0.359251 0.571917 O\n0.883461 0.636846 0.418036 O\n0.365562 0.702094 0.510558 O\n0.725815 0.092708 0.538061 O\n0.179203 0.912173 0.560557 O\n0.579533 0.192318 0.593761 O\n0.097744 0.372134 0.670575 O\n0.889241 0.611256 0.521121 O\n0.360591 0.709930 0.610403 O\n0.724386 0.094507 0.637915 O\n0.198280 0.894241 0.661242 O\n0.608613 0.176141 0.690716 O\n0.095409 0.379107 0.770782 O\n0.887341 0.609885 0.619745 O\n0.392631 0.690719 0.710373 O\n0.705019 0.103867 0.736856 O\n0.210916 0.918076 0.757083 O\n0.613905 0.207265 0.786097 O\n0.100240 0.374721 0.871614 O\n0.923678 0.594748 0.720166 O\n0.369668 0.733180 0.808003 O\n0.722504 0.100693 0.834747 O\n0.206949 0.895943 0.860328 O\n0.632070 0.193733 0.886691 O\n0.094273 0.371659 0.975514 O\n0.901707 0.626556 0.815655 O\n0.359528 0.731425 0.909981 O\n0.710320 0.109219 0.935713 O\n0.202035 0.880582 0.963520 O\n0.623166 0.190411 0.989625 O\n0.895860 0.615360 0.920041 O\n",
"nsites": 100,
"nelements": 3,
"elements": [
"Mn",
"Nb",
"O"
],
"chemical_system": "Mn-Nb-O",
"density": 5.093405197339434,
"density_atomic": 0.08401144910926536,
"volume": 1190.3139519702834,
"volume_molar": 7.168238167356925,
"formula_full": "Mn27 Nb13 O60",
"formula_reduced": "Mn27Nb13O60",
"formula_anonymous": "A13B27C60",
"energy": -915.39329842,
"energy_per_atom": -9.153932984199999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -829.1372984200001,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 131.2122846,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:28.585000Z",
"spacegroup": 1
},
{
"id": "mp-864769",
"created_at": "2022-09-04T14:48:12.029892Z",
"structure_string": "Li1 Yb2 Tl1\n1.0\n0.000000 3.846519 3.846519\n3.846519 0.000000 3.846519\n3.846519 3.846519 0.000000\nLi Yb Tl\n1 2 1\ndirect\n0.500000 0.500000 0.500000 Li\n0.750000 0.750000 0.750000 Yb\n0.250000 0.250000 0.250000 Yb\n0.000000 0.000000 0.000000 Tl\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Li",
"Yb",
"Tl"
],
"chemical_system": "Li-Tl-Yb",
"density": 8.131782807490591,
"density_atomic": 0.0351419899081364,
"volume": 113.82394709167802,
"volume_molar": 17.136595781121944,
"formula_full": "Li1 Yb2 Tl1",
"formula_reduced": "LiYb2Tl",
"formula_anonymous": "ABC2",
"energy": -8.42821381,
"energy_per_atom": -2.1070534525,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -8.42821381,
"band_gap": 0.0,
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"total_magnetization": 0.0177363,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:29.155000Z",
"spacegroup": 225
},
{
"id": "mp-567959",
"created_at": "2022-09-04T14:48:12.037278Z",
"structure_string": "Sr22 Ga8 Sn6\n1.0\n0.000000 8.658129 8.658129\n8.658129 0.000000 8.658129\n8.658129 8.658129 0.000000\nSr Ga Sn\n22 8 6\ndirect\n0.869293 0.869293 0.392120 Sr\n0.607880 0.130707 0.130707 Sr\n0.869293 0.392120 0.869293 Sr\n0.130707 0.130707 0.130707 Sr\n0.392120 0.869293 0.869293 Sr\n0.869293 0.869293 0.869293 Sr\n0.165527 0.834473 0.500000 Sr\n0.834473 0.500000 0.500000 Sr\n0.130707 0.130707 0.607880 Sr\n0.834473 0.165527 0.500000 Sr\n0.165527 0.500000 0.500000 Sr\n0.130707 0.607880 0.130707 Sr\n0.500000 0.500000 0.165527 Sr\n0.500000 0.165527 0.834473 Sr\n0.500000 0.834473 0.165527 Sr\n0.500000 0.500000 0.500000 Sr\n0.500000 0.500000 0.834473 Sr\n0.500000 0.165527 0.500000 Sr\n0.165527 0.500000 0.834473 Sr\n0.000000 0.000000 0.000000 Sr\n0.500000 0.834473 0.500000 Sr\n0.834473 0.500000 0.165527 Sr\n0.693697 0.918910 0.693697 Ga\n0.693697 0.693697 0.918910 Ga\n0.693697 0.693697 0.693697 Ga\n0.306303 0.081090 0.306303 Ga\n0.918910 0.693697 0.693697 Ga\n0.306303 0.306303 0.081090 Ga\n0.081090 0.306303 0.306303 Ga\n0.306303 0.306303 0.306303 Ga\n0.783155 0.216845 0.783155 Sn\n0.783155 0.216845 0.216845 Sn\n0.216845 0.783155 0.216845 Sn\n0.216845 0.783155 0.783155 Sn\n0.783155 0.783155 0.216845 Sn\n0.216845 0.216845 0.783155 Sn\n",
"nsites": 36,
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"elements": [
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"Ga",
"Sn"
],
"chemical_system": "Ga-Sn-Sr",
"density": 4.090557379971195,
"density_atomic": 0.02773322330011429,
"volume": 1298.0820732746072,
"volume_molar": 21.714536009145334,
"formula_full": "Sr22 Ga8 Sn6",
"formula_reduced": "Sr11Ga4Sn3",
"formula_anonymous": "A3B4C11",
"energy": -103.40079972,
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"energy_uncorrected": -103.40079972,
"band_gap": 0.0,
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"total_magnetization": 0.0850811,
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"updated_at": "2021-11-28T01:38:31.072000Z",
"spacegroup": 225
}
]
}