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{
"id": "mp-28761",
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"structure_string": "Sr14 Mn8 O30\n1.0\n9.783564 0.000000 0.000000\n0.000000 6.891875 0.000000\n0.000000 0.314593 10.567299\nSr Mn O\n14 8 30\ndirect\n0.504069 0.819781 0.332022 Sr\n0.004069 0.180219 0.167978 Sr\n0.495931 0.180219 0.667978 Sr\n0.995931 0.819781 0.832022 Sr\n0.500000 0.500000 0.000000 Sr\n0.000000 0.500000 0.500000 Sr\n0.649341 0.648503 0.695325 Sr\n0.149341 0.351497 0.804675 Sr\n0.350659 0.351497 0.304675 Sr\n0.850659 0.648503 0.195325 Sr\n0.685772 0.001356 0.964637 Sr\n0.185772 0.998644 0.535363 Sr\n0.314228 0.998644 0.035363 Sr\n0.814228 0.001356 0.464637 Sr\n0.668815 0.219718 0.219573 Mn\n0.168815 0.780282 0.280427 Mn\n0.331185 0.780282 0.780427 Mn\n0.831185 0.219718 0.719573 Mn\n0.667289 0.423348 0.425672 Mn\n0.167289 0.576652 0.074328 Mn\n0.332711 0.576652 0.574328 Mn\n0.832711 0.423348 0.925672 Mn\n0.746211 0.971712 0.210481 O\n0.246211 0.028288 0.289519 O\n0.253789 0.028288 0.789519 O\n0.753789 0.971712 0.710481 O\n0.518699 0.161988 0.120010 O\n0.018699 0.838012 0.379990 O\n0.481301 0.838012 0.879990 O\n0.981301 0.161988 0.620010 O\n0.500000 0.500000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.718853 0.313218 0.584523 O\n0.218853 0.686782 0.915477 O\n0.281147 0.686782 0.415477 O\n0.781147 0.313218 0.084523 O\n0.582597 0.160786 0.382203 O\n0.082597 0.839214 0.117797 O\n0.417403 0.839214 0.617797 O\n0.917403 0.160786 0.882203 O\n0.746360 0.663145 0.453978 O\n0.246360 0.336855 0.046022 O\n0.253640 0.336855 0.546022 O\n0.753640 0.663145 0.953978 O\n0.898457 0.492595 0.753222 O\n0.398457 0.507405 0.746778 O\n0.101543 0.507405 0.246778 O\n0.601543 0.492595 0.253222 O\n0.825634 0.320768 0.338292 O\n0.325634 0.679232 0.161708 O\n0.174366 0.679232 0.661708 O\n0.674366 0.320768 0.838292 O\n",
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"formula_full": "Sr14 Mn8 O30",
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{
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"created_at": "2022-09-04T14:45:07.428179Z",
"structure_string": "Li12 Fe4 P8 O32\n1.0\n-0.026779 5.821166 -4.796228\n-0.026605 -5.822010 -4.797243\n-10.293573 -0.000240 -4.553058\nLi Fe P O\n12 4 8 32\ndirect\n0.357086 0.607894 0.935668 Li\n0.857087 0.107895 0.935669 Li\n0.142092 0.892927 0.064333 Li\n0.642092 0.392927 0.064332 Li\n0.237590 0.484618 0.769874 Li\n0.737590 0.984619 0.769873 Li\n0.265319 0.012476 0.230127 Li\n0.765318 0.512476 0.230127 Li\n0.248978 0.749527 0.501543 Li\n0.748978 0.249527 0.501544 Li\n0.500472 0.501027 0.498450 Li\n0.000472 0.001026 0.498448 Li\n0.773256 0.522518 0.725998 Fe\n0.727436 0.976823 0.274005 Fe\n0.273240 0.022495 0.725991 Fe\n0.227433 0.476825 0.274022 Fe\n0.977531 0.727047 0.902852 P\n0.477544 0.227065 0.902856 P\n0.522908 0.772508 0.097149 P\n0.022895 0.272501 0.097151 P\n0.115406 0.364717 0.588754 P\n0.615411 0.864718 0.588748 P\n0.385300 0.134549 0.411242 P\n0.885283 0.634544 0.411249 P\n0.054611 0.303944 0.953157 O\n0.554609 0.803939 0.953157 O\n0.446056 0.195388 0.046848 O\n0.946052 0.695389 0.046846 O\n0.826575 0.576297 0.883328 O\n0.326568 0.076308 0.883324 O\n0.673692 0.923437 0.116669 O\n0.173688 0.423439 0.116677 O\n0.457821 0.707155 0.587593 O\n0.957828 0.207166 0.587589 O\n0.042729 0.792293 0.412411 O\n0.542725 0.292292 0.412409 O\n0.250514 0.999827 0.550932 O\n0.750510 0.499820 0.550930 O\n0.250057 0.499618 0.449066 O\n0.750058 0.999612 0.449066 O\n0.979561 0.937957 0.829698 O\n0.479558 0.437962 0.829703 O\n0.188396 0.729117 0.829461 O\n0.688394 0.229121 0.829469 O\n0.311948 0.770439 0.170326 O\n0.811947 0.270447 0.170323 O\n0.520876 0.561694 0.170514 O\n0.020879 0.061696 0.170515 O\n0.042482 0.503688 0.660104 O\n0.542495 0.003694 0.660103 O\n0.254244 0.291625 0.660047 O\n0.754248 0.791631 0.660040 O\n0.246469 0.207512 0.339839 O\n0.746465 0.707515 0.339843 O\n0.458384 0.995603 0.340005 O\n0.958379 0.495603 0.340008 O\n",
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"formula_full": "Li12 Fe4 P8 O32",
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{
"id": "mp-1102743",
"created_at": "2022-09-04T14:45:06.820861Z",
"structure_string": "Zn4 S8\n1.0\n6.000396 0.000000 0.000000\n0.000000 6.000396 0.000000\n0.000000 0.000000 6.000396\nZn S\n4 8\ndirect\n0.500000 0.500000 0.000000 Zn\n0.500000 0.000000 0.500000 Zn\n0.000000 0.500000 0.500000 Zn\n0.000000 0.000000 0.000000 Zn\n0.100063 0.899937 0.399937 S\n0.899937 0.399937 0.100063 S\n0.399937 0.100063 0.899937 S\n0.600063 0.600063 0.600063 S\n0.899937 0.100063 0.600063 S\n0.100063 0.600063 0.899937 S\n0.600063 0.899937 0.100063 S\n0.399937 0.399937 0.399937 S\n",
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"formula_full": "Zn4 S8",
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"spacegroup": 205
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{
"id": "mp-15795",
"created_at": "2022-09-04T14:45:05.701256Z",
"structure_string": "Li1 Dy1 Se2\n1.0\n6.609508 -2.034433 0.000000\n6.609508 2.034433 0.000000\n5.983301 0.000000 3.467654\nLi Dy Se\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Dy\n0.249006 0.249006 0.249006 Se\n0.750994 0.750994 0.750994 Se\n",
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"spacegroup": 166
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{
"id": "mp-542168",
"created_at": "2022-09-04T14:45:05.236904Z",
"structure_string": "Cs8 Co4 Si4 O16\n1.0\n2.944257 6.419653 -0.000010\n-8.832341 6.419453 -0.000012\n0.000002 -0.000014 8.232891\nCs Co Si O\n8 4 4 16\ndirect\n0.885095 0.961701 0.273411 Cs\n0.385101 0.461699 0.273407 Cs\n0.114900 0.038302 0.773408 Cs\n0.614903 0.538300 0.773408 Cs\n0.608394 0.202776 0.917028 Cs\n0.108389 0.702775 0.917025 Cs\n0.391604 0.797227 0.417026 Cs\n0.891610 0.297224 0.417029 Cs\n0.810434 0.603487 0.194049 Co\n0.689570 0.896510 0.694052 Co\n0.310430 0.103480 0.194055 Co\n0.189570 0.396522 0.694058 Co\n0.452072 0.150688 0.478879 Si\n0.952072 0.650685 0.478880 Si\n0.547928 0.849315 0.978882 Si\n0.047930 0.349311 0.978882 Si\n0.530168 0.176702 0.292777 O\n0.030169 0.676696 0.292775 O\n0.469832 0.823301 0.792776 O\n0.969833 0.323298 0.792778 O\n0.260860 0.086964 0.437577 O\n0.760860 0.586966 0.437582 O\n0.739138 0.913036 0.937583 O\n0.239143 0.413033 0.937580 O\n0.622719 0.055516 0.579896 O\n0.122709 0.555512 0.579898 O\n0.377294 0.944489 0.079897 O\n0.877281 0.444485 0.079895 O\n0.394662 0.283609 0.579873 O\n0.894662 0.783607 0.579875 O\n0.605340 0.716396 0.079877 O\n0.105334 0.216391 0.079876 O\n",
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"formula_full": "Cs8 Co4 Si4 O16",
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"spacegroup": 36
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{
"id": "mp-1035266",
"created_at": "2022-09-04T14:45:08.280635Z",
"structure_string": "Mg14 Cu1 Bi1 O16\n1.0\n8.734504 0.000000 0.000000\n0.000000 8.700775 0.000000\n0.000000 0.000000 4.375639\nMg Cu Bi O\n14 1 1 16\ndirect\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.000000 Mg\n-0.000000 0.229687 0.500000 Mg\n-0.000000 0.770313 0.500000 Mg\n0.500000 0.245591 0.500000 Mg\n0.500000 0.754409 0.500000 Mg\n0.248568 0.000000 0.500000 Mg\n0.264521 0.500000 0.500000 Mg\n0.751432 0.000000 0.500000 Mg\n0.735479 0.500000 0.500000 Mg\n0.255399 0.237064 -0.000000 Mg\n0.255399 0.762936 0.000000 Mg\n0.744601 0.237064 -0.000000 Mg\n0.744601 0.762936 0.000000 Mg\n-0.000000 0.000000 0.000000 Cu\n-0.000000 0.500000 0.000000 Bi\n0.270964 0.000000 -0.000000 O\n0.267828 0.500000 0.000000 O\n0.729036 0.000000 0.000000 O\n0.732172 0.500000 -0.000000 O\n0.248546 0.251513 0.500000 O\n0.248546 0.748487 0.500000 O\n0.751454 0.251513 0.500000 O\n0.751454 0.748487 0.500000 O\n-0.000000 0.000000 0.500000 O\n-0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n-0.000000 0.236599 0.000000 O\n-0.000000 0.763401 -0.000000 O\n0.500000 0.251677 0.000000 O\n0.500000 0.748323 -0.000000 O\n",
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{
"id": "mp-1179371",
"created_at": "2022-09-04T14:45:05.108244Z",
"structure_string": "Sr1 H16 O10\n1.0\n4.563258 4.437778 0.000000\n-4.563258 4.437778 0.000000\n0.000000 0.143979 6.792341\nSr H O\n1 16 10\ndirect\n0.990011 0.009989 0.000000 Sr\n0.669119 0.664548 0.199587 H\n0.727200 0.850705 0.348733 H\n0.335324 0.325458 0.194313 H\n0.286468 0.094815 0.292177 H\n0.102348 0.713726 0.292475 H\n0.324251 0.671461 0.184238 H\n0.676408 0.340643 0.196214 H\n0.893545 0.301707 0.305973 H\n0.335452 0.330881 0.800413 H\n0.149295 0.272800 0.651267 H\n0.674542 0.664676 0.805687 H\n0.905185 0.713532 0.707823 H\n0.659357 0.323592 0.803786 H\n0.698293 0.106455 0.694027 H\n0.328539 0.675749 0.815762 H\n0.286274 0.897652 0.707525 H\n0.495923 0.503802 0.109932 O\n0.496198 0.504077 0.890068 O\n0.789033 0.755622 0.253812 O\n0.220243 0.224421 0.248599 O\n0.227913 0.784344 0.235293 O\n0.774979 0.229738 0.244261 O\n0.244378 0.210967 0.746188 O\n0.775579 0.779757 0.751401 O\n0.770262 0.225021 0.755739 O\n0.215656 0.772087 0.764707 O\n",
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{
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"structure_string": "Cs4 I8 Br4\n1.0\n6.972110 0.000000 0.000000\n0.000000 10.087833 0.000000\n0.000000 0.000000 11.045498\nCs I Br\n4 8 4\ndirect\n0.250000 0.049516 0.667228 Cs\n0.750000 0.950484 0.332772 Cs\n0.750000 0.549516 0.832772 Cs\n0.250000 0.450484 0.167228 Cs\n0.250000 0.552537 0.632289 I\n0.750000 0.447463 0.367711 I\n0.750000 0.052537 0.867711 I\n0.250000 0.947463 0.132289 I\n0.250000 0.731065 0.430748 I\n0.750000 0.268935 0.569252 I\n0.750000 0.231065 0.069252 I\n0.250000 0.768935 0.930748 I\n0.250000 0.126776 0.332650 Br\n0.750000 0.873224 0.667350 Br\n0.750000 0.626776 0.167350 Br\n0.250000 0.373224 0.832650 Br\n",
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{
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"structure_string": "Mg1 H32 N8 O4\n1.0\n9.778432 -0.350396 -0.226563\n-0.364552 10.280884 0.791130\n0.022011 0.347928 4.722297\nMg H N O\n1 32 8 4\ndirect\n0.961953 0.098599 0.827043 Mg\n0.473767 0.762908 0.426461 H\n0.318346 0.969544 0.784805 H\n0.377995 0.634750 0.442795 H\n0.614861 0.618410 0.319424 H\n0.311192 0.857297 0.076321 H\n0.363456 0.565542 0.922601 H\n0.518290 0.812225 0.875392 H\n0.151313 0.683882 0.254380 H\n0.036200 0.564400 0.205068 H\n0.006373 0.367638 0.747219 H\n0.373682 0.158191 0.348615 H\n0.084496 0.100038 0.329476 H\n0.841775 0.033535 0.345366 H\n0.236927 0.478363 0.790826 H\n0.971552 0.327895 0.089353 H\n0.180248 0.042367 0.094051 H\n0.548661 0.942284 0.622199 H\n0.514517 0.157618 0.173551 H\n0.520193 0.209472 0.486738 H\n0.646479 0.431819 0.610141 H\n0.708186 0.019239 0.121459 H\n0.607146 0.377170 0.934142 H\n0.396579 0.441510 0.756441 H\n0.850806 0.377151 0.856182 H\n0.954067 0.724607 0.927513 H\n0.177449 0.876972 0.859119 H\n0.754389 0.560478 0.207858 H\n0.760718 0.628089 0.500667 H\n0.666124 0.832723 0.707851 H\n0.004617 0.671930 0.423034 H\n0.925997 0.847423 0.694106 H\n0.818511 0.905245 0.172023 H\n0.048447 0.661197 0.233143 N\n0.474902 0.139512 0.375058 N\n0.951997 0.393562 0.910750 N\n0.563382 0.844232 0.681795 N\n0.700081 0.568827 0.385663 N\n0.810289 0.004935 0.150048 N\n0.334806 0.517785 0.753512 N\n0.257022 0.926661 0.950295 N\n0.419300 0.707597 0.296944 O\n0.118635 0.115711 0.126822 O\n0.612536 0.349692 0.747197 O\n0.896270 0.753476 0.751615 O\n",
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"elements": [
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"N",
"O"
],
"chemical_system": "H-Mg-N-O",
"density": 0.8191841980526813,
"density_atomic": 0.0954368460343027,
"volume": 471.5160011032398,
"volume_molar": 6.310079398302278,
"formula_full": "Mg1 H32 N8 O4",
"formula_reduced": "MgH32(N2O)4",
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"formation_energy": null,
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"energy_uncorrected": -218.09236201,
"band_gap": 0.7445,
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"is_magnetic": false,
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"updated_at": "2021-11-28T01:36:45.824000Z",
"spacegroup": 1
},
{
"id": "mp-551219",
"created_at": "2022-09-04T14:45:06.344521Z",
"structure_string": "Sr4 Mn2 Cu4 S4 O4\n1.0\n-4.211651 4.014845 0.000309\n-3.828288 -4.016248 1.752370\n-0.279800 3.921448 8.375212\nSr Mn Cu S O\n4 2 4 4 4\ndirect\n0.407051 0.000019 0.185901 Sr\n0.907048 0.500017 0.185908 Sr\n0.092955 0.499999 0.814085 Sr\n0.592953 0.999999 0.814092 Sr\n0.499937 0.500059 0.000095 Mn\n0.999964 0.000058 0.000075 Mn\n0.499967 0.250010 0.500015 Cu\n0.999967 0.750008 0.500015 Cu\n0.000028 0.249995 0.499977 Cu\n0.500028 0.749994 0.499977 Cu\n0.174628 0.999980 0.650813 S\n0.674627 0.499985 0.650812 S\n0.325399 0.500000 0.349133 S\n0.825399 0.999995 0.349132 S\n0.250073 0.749972 0.999993 O\n0.750103 0.249944 0.999992 O\n0.749950 0.749996 0.999993 O\n0.249921 0.249970 0.999993 O\n",
"nsites": 18,
"nelements": 5,
"elements": [
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"Mn",
"Cu",
"S",
"O"
],
"chemical_system": "Cu-Mn-O-S-Sr",
"density": 5.063769154366898,
"density_atomic": 0.06053226176801082,
"volume": 297.3620921184936,
"volume_molar": 9.948646530142529,
"formula_full": "Sr4 Mn2 Cu4 S4 O4",
"formula_reduced": "Sr2MnCu2(SO)2",
"formula_anonymous": "AB2C2D2E2",
"energy": -109.19447632,
"energy_per_atom": -6.066359795555556,
"energy_above_hull": null,
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"energy_uncorrected": -101.09847632,
"band_gap": 0.0,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:36:51.022000Z",
"spacegroup": 139
},
{
"id": "mp-1219553",
"created_at": "2022-09-04T14:45:05.167672Z",
"structure_string": "Rb1 B1 H4\n1.0\n0.000000 3.533900 3.533900\n3.533900 0.000000 3.533900\n3.533900 3.533900 0.000000\nRb B H\n1 1 4\ndirect\n0.000000 0.000000 0.000000 Rb\n0.500000 0.500000 0.500000 B\n0.399348 0.399348 0.801957 H\n0.399348 0.801957 0.399348 H\n0.801957 0.399348 0.399348 H\n0.399348 0.399348 0.399348 H\n",
"nsites": 6,
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"elements": [
"Rb",
"B",
"H"
],
"chemical_system": "B-H-Rb",
"density": 1.8871350844976256,
"density_atomic": 0.0679764510291233,
"volume": 88.265861326438,
"volume_molar": 8.859157353507499,
"formula_full": "Rb1 B1 H4",
"formula_reduced": "RbBH4",
"formula_anonymous": "ABC4",
"energy": -24.27651279,
"energy_per_atom": -4.046085465,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -23.56051279,
"band_gap": 6.0935,
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"total_magnetization": 0.0,
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"updated_at": "2021-11-28T01:36:52.262000Z",
"spacegroup": 216
},
{
"id": "mp-1233331",
"created_at": "2022-09-04T14:45:09.240240Z",
"structure_string": "Mg1 Al2 H4 Pb2 O4 F6\n1.0\n6.100011 0.171471 -2.055968\n-1.634946 7.683278 0.031732\n-0.026942 0.098040 5.443667\nMg Al H Pb O F\n1 2 4 2 4 6\ndirect\n0.029470 0.594150 0.516992 Mg\n0.195664 0.644607 0.105948 Al\n0.824435 0.344992 0.862826 Al\n0.257245 0.375680 0.901025 H\n0.777107 0.610735 0.035322 H\n0.179115 0.882077 0.799467 H\n0.824757 0.187015 0.258070 H\n0.638480 0.908136 0.850031 Pb\n0.338279 0.133311 0.421947 Pb\n0.136613 0.440745 0.883410 O\n0.888973 0.536111 0.103665 O\n0.099980 0.764752 0.807613 O\n0.873967 0.169445 0.109392 O\n0.150585 0.809077 0.314108 F\n0.785880 0.169492 0.613114 F\n0.267350 0.521384 0.406901 F\n0.760667 0.484369 0.580824 F\n0.484646 0.734867 0.165487 F\n0.528453 0.318685 0.826358 F\n",
"nsites": 19,
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"elements": [
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"H",
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"O",
"F"
],
"chemical_system": "Al-F-H-Mg-O-Pb",
"density": 4.367049876875232,
"density_atomic": 0.07406103246974965,
"volume": 256.54516776768645,
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"formula_full": "Mg1 Al2 H4 Pb2 O4 F6",
"formula_reduced": "MgAl2H4Pb2(O2F3)2",
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"spacegroup": 1
}
]
}