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{
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{
"id": "mp-1188804",
"created_at": "2022-09-04T14:44:02.578247Z",
"structure_string": "Dy4 Mn4 O12\n1.0\n0.000000 0.000000 3.400136\n6.008605 0.000000 0.000000\n0.000000 12.994380 0.000000\nDy Mn O\n4 4 12\ndirect\n0.755177 0.691633 0.250000 Dy\n0.744823 0.191633 0.250000 Dy\n0.244823 0.308367 0.750000 Dy\n0.255177 0.808367 0.750000 Dy\n0.500000 0.500000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.244989 0.950499 0.250000 O\n0.255011 0.450499 0.250000 O\n0.755011 0.049501 0.750000 O\n0.744989 0.549501 0.750000 O\n0.759971 0.745174 0.078055 O\n0.740029 0.245174 0.421945 O\n0.240029 0.254826 0.578055 O\n0.259971 0.754826 0.921945 O\n0.240029 0.254826 0.921945 O\n0.259971 0.754826 0.578055 O\n0.759971 0.745174 0.421945 O\n0.740029 0.245174 0.078055 O\n",
"nsites": 20,
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"elements": [
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"formula_full": "Dy4 Mn4 O12",
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{
"id": "mp-1031545",
"created_at": "2022-09-04T14:44:10.147458Z",
"structure_string": "Rb1 Mg6 Al1 O8\n1.0\n8.480660 -0.000000 0.000000\n0.000000 4.602389 0.000000\n0.000000 0.000000 4.602389\nRb Mg Al O\n1 6 1 8\ndirect\n0.500000 -0.000000 -0.000000 Rb\n-0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.252419 0.000000 0.500000 Mg\n0.747581 -0.000000 0.500000 Mg\n0.252419 0.500000 -0.000000 Mg\n0.747581 0.500000 0.000000 Mg\n-0.000000 -0.000000 -0.000000 Al\n0.204586 0.000000 0.000000 O\n0.795414 -0.000000 -0.000000 O\n0.246779 0.500000 0.500000 O\n0.753221 0.500000 0.500000 O\n-0.000000 -0.000000 0.500000 O\n0.500000 -0.000000 0.500000 O\n-0.000000 0.500000 -0.000000 O\n0.500000 0.500000 -0.000000 O\n",
"nsites": 16,
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"elements": [
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"Al",
"O"
],
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"density": 3.570663151060416,
"density_atomic": 0.08906840689048492,
"volume": 179.63720873185687,
"volume_molar": 6.761253479479644,
"formula_full": "Rb1 Mg6 Al1 O8",
"formula_reduced": "RbMg6AlO8",
"formula_anonymous": "ABC6D8",
"energy": -94.76496282,
"energy_per_atom": -5.92281017625,
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"band_gap": 4.2608,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:31.012000Z",
"spacegroup": 123
},
{
"id": "mp-1220989",
"created_at": "2022-09-04T14:44:02.785337Z",
"structure_string": "Na1 Nd3 Ti2 Sb2 O14\n1.0\n3.739467 6.341347 0.000000\n-3.739467 6.341347 0.000000\n0.000000 4.143086 6.038083\nNa Nd Ti Sb O\n1 3 2 2 14\ndirect\n0.500000 0.500000 0.000000 Na\n0.500000 0.500000 0.500000 Nd\n0.500000 0.000000 0.000000 Nd\n0.000000 0.500000 0.000000 Nd\n0.000000 0.000000 0.500000 Ti\n0.000000 0.000000 0.000000 Ti\n0.000000 0.500000 0.500000 Sb\n0.500000 0.000000 0.500000 Sb\n0.930618 0.930618 0.816613 O\n0.325981 0.325981 0.429415 O\n0.924252 0.322426 0.424828 O\n0.318768 0.939032 0.819876 O\n0.939032 0.318768 0.819876 O\n0.322426 0.924252 0.424828 O\n0.069382 0.069382 0.183387 O\n0.674019 0.674019 0.570585 O\n0.075748 0.677574 0.575172 O\n0.681232 0.060968 0.180124 O\n0.060968 0.681232 0.180124 O\n0.677574 0.075748 0.575172 O\n0.627885 0.627885 0.125502 O\n0.372115 0.372115 0.874498 O\n",
"nsites": 22,
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"elements": [
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"Nd",
"Ti",
"Sb",
"O"
],
"chemical_system": "Na-Nd-O-Sb-Ti",
"density": 5.908626243408147,
"density_atomic": 0.07682496711493685,
"volume": 286.3652381013855,
"volume_molar": 7.838780784624813,
"formula_full": "Na1 Nd3 Ti2 Sb2 O14",
"formula_reduced": "NaNd3Ti2(SbO7)2",
"formula_anonymous": "AB2C2D3E14",
"energy": -177.00158607000003,
"energy_per_atom": -8.045526639545455,
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"updated_at": "2021-11-28T01:36:21.601000Z",
"spacegroup": 12
},
{
"id": "mp-1232272",
"created_at": "2022-09-04T14:44:02.892242Z",
"structure_string": "Pm8 Mg4 S16\n1.0\n13.899614 0.000000 0.000000\n0.000000 8.155254 0.000000\n0.000000 0.000000 6.622392\nPm Mg S\n8 4 16\ndirect\n0.000000 0.000000 0.500000 Pm\n0.500000 0.000000 0.000000 Pm\n0.500000 0.500000 0.000000 Pm\n0.000000 0.500000 0.500000 Pm\n0.231056 0.750000 0.998659 Pm\n0.768944 0.250000 0.001341 Pm\n0.268944 0.250000 0.498659 Pm\n0.731056 0.750000 0.501341 Pm\n0.093220 0.250000 0.922239 Mg\n0.906780 0.750000 0.077761 Mg\n0.406780 0.750000 0.422239 Mg\n0.593220 0.250000 0.577761 Mg\n0.168070 0.015391 0.746911 S\n0.831930 0.984609 0.253089 S\n0.331930 0.984609 0.246911 S\n0.668070 0.015391 0.753089 S\n0.668070 0.484609 0.753089 S\n0.331930 0.515391 0.246911 S\n0.831930 0.515391 0.253089 S\n0.168070 0.484609 0.746911 S\n0.067241 0.750000 0.243943 S\n0.932759 0.250000 0.756057 S\n0.432759 0.250000 0.743943 S\n0.567241 0.750000 0.256057 S\n0.092251 0.250000 0.285788 S\n0.907749 0.750000 0.714212 S\n0.407749 0.750000 0.785788 S\n0.592251 0.250000 0.214212 S\n",
"nsites": 28,
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"elements": [
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"Mg",
"S"
],
"chemical_system": "Mg-Pm-S",
"density": 3.9158949948630077,
"density_atomic": 0.03729949184417154,
"volume": 750.6804681676999,
"volume_molar": 16.145369446744958,
"formula_full": "Pm8 Mg4 S16",
"formula_reduced": "Pm2MgS4",
"formula_anonymous": "AB2C4",
"energy": -170.16317152,
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"updated_at": "2021-11-28T01:36:25.399000Z",
"spacegroup": 62
},
{
"id": "mp-1032949",
"created_at": "2022-09-04T14:44:02.944701Z",
"structure_string": "Ca1 Mg6 Co1 O8\n1.0\n8.694795 0.000000 0.000000\n0.000000 4.346016 0.000000\n0.000000 0.000000 4.346016\nCa Mg Co O\n1 6 1 8\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.255949 0.000000 0.500000 Mg\n0.744051 0.000000 0.500000 Mg\n0.255949 0.500000 0.000000 Mg\n0.744051 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Co\n0.264064 0.000000 0.000000 O\n0.735936 0.000000 0.000000 O\n0.253559 0.500000 0.500000 O\n0.746441 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 16,
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"elements": [
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"Mg",
"Co",
"O"
],
"chemical_system": "Ca-Co-Mg-O",
"density": 3.7698616198631276,
"density_atomic": 0.09742670032364373,
"volume": 164.22602784297607,
"volume_molar": 6.181201600788006,
"formula_full": "Ca1 Mg6 Co1 O8",
"formula_reduced": "CaMg6CoO8",
"formula_anonymous": "ABC6D8",
"energy": -102.0729507,
"energy_per_atom": -6.37955941875,
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"updated_at": "2021-11-28T01:36:19.774000Z",
"spacegroup": 123
},
{
"id": "mp-561402",
"created_at": "2022-09-04T14:44:08.877407Z",
"structure_string": "K4 Fe8 P8 O32\n1.0\n10.228769 0.000000 0.000000\n0.000000 8.000517 0.000000\n0.000000 3.999996 8.370775\nK Fe P O\n4 8 8 32\ndirect\n0.359450 0.353218 0.572575 K\n0.859450 0.646782 0.927425 K\n0.640550 0.646782 0.427425 K\n0.140550 0.353218 0.072575 K\n0.617706 0.935640 0.945930 Fe\n0.121629 0.728895 0.256450 Fe\n0.621629 0.271105 0.243550 Fe\n0.117706 0.064360 0.554070 Fe\n0.882294 0.935640 0.445930 Fe\n0.378371 0.728895 0.756450 Fe\n0.382294 0.064360 0.054070 Fe\n0.878371 0.271105 0.743550 Fe\n0.160401 0.007357 0.864270 P\n0.839599 0.992643 0.135730 P\n0.904352 0.386024 0.352266 P\n0.095648 0.613976 0.647734 P\n0.404352 0.613976 0.147734 P\n0.660401 0.992643 0.635730 P\n0.339599 0.007357 0.364270 P\n0.595648 0.386024 0.852266 P\n0.748954 0.058203 0.238725 O\n0.871035 0.405586 0.506346 O\n0.956009 0.893750 0.254649 O\n0.965436 0.189788 0.396096 O\n0.248954 0.941797 0.261275 O\n0.495318 0.531744 0.745954 O\n0.043991 0.106250 0.745351 O\n0.234613 0.152888 0.900658 O\n0.109651 0.845327 0.015215 O\n0.219260 0.589625 0.750221 O\n0.995318 0.468256 0.754046 O\n0.390349 0.845327 0.515215 O\n0.890349 0.154673 0.984785 O\n0.609651 0.154673 0.484785 O\n0.251046 0.941797 0.761275 O\n0.034564 0.810212 0.603904 O\n0.628965 0.405586 0.006346 O\n0.751046 0.058203 0.738725 O\n0.734613 0.847112 0.599342 O\n0.280740 0.589625 0.250221 O\n0.504682 0.468256 0.254046 O\n0.534564 0.189788 0.896096 O\n0.265387 0.152888 0.400658 O\n0.004682 0.531744 0.245954 O\n0.719260 0.410375 0.749779 O\n0.780740 0.410375 0.249779 O\n0.543991 0.893750 0.754649 O\n0.765387 0.847112 0.099342 O\n0.128965 0.594414 0.493654 O\n0.465436 0.810212 0.103904 O\n0.371035 0.594414 0.993654 O\n0.456009 0.106250 0.245351 O\n",
"nsites": 52,
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"elements": [
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],
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"density": 3.3037994412839047,
"density_atomic": 0.07590952114365036,
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"volume_molar": 7.933314120904235,
"formula_full": "K4 Fe8 P8 O32",
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"energy": -399.01413102,
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"updated_at": "2021-11-28T01:36:30.112000Z",
"spacegroup": 14
},
{
"id": "mp-1245128",
"created_at": "2022-09-04T14:44:11.933438Z",
"structure_string": "Mg40 O40\n1.0\n10.340041 0.233760 -0.144144\n0.230482 9.580300 -0.093313\n-0.147975 -0.089482 9.591723\nMg O\n40 40\ndirect\n0.738435 0.770050 0.919426 Mg\n0.199107 0.420062 0.596371 Mg\n0.858060 0.509078 0.172812 Mg\n0.619228 0.809127 0.606991 Mg\n0.440921 0.662601 0.413428 Mg\n0.269929 0.707141 0.069852 Mg\n0.582295 0.017502 0.840049 Mg\n0.580111 0.393572 0.997020 Mg\n0.896010 0.573810 0.555567 Mg\n0.872277 0.925782 0.630308 Mg\n0.330543 0.199808 0.715499 Mg\n0.962697 0.786682 0.372989 Mg\n0.800017 0.451813 0.846611 Mg\n0.114108 0.990330 0.170030 Mg\n0.017255 0.655453 0.988851 Mg\n0.745657 0.929473 0.190438 Mg\n0.124107 0.292422 0.224133 Mg\n0.874399 0.164539 0.228306 Mg\n0.783890 0.186907 0.971952 Mg\n0.748942 0.195806 0.679423 Mg\n0.027809 0.072811 0.444853 Mg\n0.628055 0.303864 0.279738 Mg\n0.352551 0.169963 0.069146 Mg\n0.271618 0.448249 0.891246 Mg\n0.835765 0.320908 0.465929 Mg\n0.552857 0.667168 0.086013 Mg\n0.158391 0.587538 0.353642 Mg\n0.449297 0.667934 0.773797 Mg\n0.052602 0.298054 0.949090 Mg\n0.310325 0.196000 0.415949 Mg\n0.544301 0.417446 0.615875 Mg\n0.378710 0.441131 0.190706 Mg\n0.013018 0.230512 0.677871 Mg\n0.688588 0.664761 0.353746 Mg\n0.255708 0.952808 0.576148 Mg\n0.120317 0.732513 0.712611 Mg\n0.397832 0.899203 0.262862 Mg\n0.599652 0.065183 0.469243 Mg\n0.318912 0.910508 0.901007 Mg\n0.966434 0.974869 0.931870 Mg\n0.754250 0.985255 0.989544 O\n0.490005 0.278382 0.142231 O\n0.941403 0.470890 0.984266 O\n0.699080 0.097749 0.295442 O\n0.533780 0.619049 0.590005 O\n0.535741 0.546379 0.272959 O\n0.543588 0.841699 0.399127 O\n0.808988 0.762083 0.510308 O\n0.286539 0.724376 0.298124 O\n0.922246 0.789919 0.828491 O\n0.145671 0.889632 0.999671 O\n0.022421 0.643897 0.214970 O\n0.275414 0.076748 0.246408 O\n0.226656 0.339768 0.064804 O\n0.018225 0.155921 0.090647 O\n0.813829 0.504374 0.376056 O\n0.299563 0.812761 0.716965 O\n0.657354 0.280181 0.838893 O\n0.374681 0.405485 0.698401 O\n0.413350 0.541150 0.004792 O\n0.922996 0.155672 0.835110 O\n0.394333 0.093271 0.880416 O\n0.420342 0.834098 0.069540 O\n0.952295 0.962454 0.273195 O\n0.664432 0.570820 0.928282 O\n0.639477 0.283302 0.499869 O\n0.065285 0.885650 0.546038 O\n0.681321 0.003890 0.656704 O\n0.759816 0.323335 0.128897 O\n0.089821 0.587530 0.549451 O\n0.733099 0.728860 0.159499 O\n0.153085 0.323769 0.778219 O\n0.991421 0.265412 0.355755 O\n0.572806 0.815422 0.812847 O\n0.865015 0.402597 0.660464 O\n0.259071 0.397633 0.364655 O\n0.178911 0.629319 0.891959 O\n0.416197 0.082329 0.544652 O\n0.886324 0.126762 0.558730 O\n0.174969 0.157667 0.560320 O\n",
"nsites": 80,
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"elements": [
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"density": 2.819875540676471,
"density_atomic": 0.0842671640689519,
"volume": 949.3614847954266,
"volume_molar": 7.146485616950823,
"formula_full": "Mg40 O40",
"formula_reduced": "MgO",
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"energy": -478.55769049,
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"updated_at": "2021-11-28T01:36:31.732000Z",
"spacegroup": 1
},
{
"id": "mp-1228575",
"created_at": "2022-09-04T14:44:03.083942Z",
"structure_string": "Ba2 Ga11 Bi1 O20\n1.0\n5.947615 7.938610 0.000000\n-5.947615 7.938610 0.000000\n0.000000 1.615481 4.935845\nBa Ga Bi O\n2 11 1 20\ndirect\n0.000031 0.000031 0.000472 Ba\n0.283467 0.283467 0.748696 Ba\n0.364145 0.634397 0.496628 Ga\n0.634397 0.364145 0.496628 Ga\n0.847102 0.420328 0.843745 Ga\n0.575771 0.150319 0.158184 Ga\n0.150319 0.575771 0.158184 Ga\n0.420328 0.847102 0.843745 Ga\n0.990172 0.716574 0.659134 Ga\n0.285114 0.008877 0.344878 Ga\n0.008877 0.285114 0.344878 Ga\n0.716574 0.990172 0.659134 Ga\n0.500840 0.500840 0.007213 Ga\n0.711372 0.711372 0.365362 Bi\n0.866078 0.605449 0.640450 O\n0.398032 0.127169 0.343529 O\n0.127169 0.398032 0.343529 O\n0.605449 0.866078 0.640450 O\n0.438654 0.438654 0.394101 O\n0.573555 0.573555 0.609428 O\n0.705093 0.997322 0.014692 O\n0.997481 0.293284 0.987924 O\n0.293284 0.997481 0.987924 O\n0.997322 0.705093 0.014692 O\n0.548053 0.311863 0.884975 O\n0.692964 0.457234 0.115876 O\n0.457234 0.692964 0.115876 O\n0.311863 0.548053 0.884975 O\n0.899838 0.899838 0.518724 O\n0.097146 0.097146 0.475024 O\n0.166453 0.667628 0.425376 O\n0.332437 0.829760 0.575549 O\n0.829760 0.332437 0.575549 O\n0.667628 0.166453 0.425376 O\n",
"nsites": 34,
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"elements": [
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],
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"density": 5.59537327878125,
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"volume": 466.099700377627,
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"formula_full": "Ba2 Ga11 Bi1 O20",
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