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{
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"results": [
{
"id": "mp-1215661",
"created_at": "2022-09-04T14:47:36.712745Z",
"structure_string": "Yb1 Nb1 Pb2 O6\n1.0\n0.000000 4.231714 4.231714\n4.231714 0.000000 4.231714\n4.231714 4.231714 0.000000\nYb Nb Pb O\n1 1 2 6\ndirect\n0.500000 0.500000 0.500000 Yb\n0.000000 0.000000 0.000000 Nb\n0.250000 0.250000 0.250000 Pb\n0.750000 0.750000 0.750000 Pb\n0.763723 0.236277 0.236277 O\n0.236277 0.763723 0.763723 O\n0.236277 0.236277 0.763723 O\n0.763723 0.763723 0.236277 O\n0.236277 0.763723 0.236277 O\n0.763723 0.236277 0.763723 O\n",
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"Nb",
"Pb",
"O"
],
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"formula_full": "Yb1 Nb1 Pb2 O6",
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"updated_at": "2021-11-28T01:38:18.178000Z",
"spacegroup": 225
},
{
"id": "mp-605676",
"created_at": "2022-09-04T14:47:36.749885Z",
"structure_string": "Ag4 H32 C28 S8 O8 F28\n1.0\n9.101795 0.000000 0.000000\n0.000000 10.885823 0.000000\n0.000000 0.000000 13.575926\nAg H C S O F\n4 32 28 8 8 28\ndirect\n0.667583 0.228053 0.037203 Ag\n0.167583 0.771947 0.962797 Ag\n0.167583 0.271947 0.037203 Ag\n0.667583 0.728053 0.962797 Ag\n0.641838 0.080661 0.261322 H\n0.836440 0.597907 0.760169 H\n0.641838 0.580661 0.738678 H\n0.336440 0.902093 0.760169 H\n0.141838 0.919339 0.738678 H\n0.895348 0.142941 0.819294 H\n0.141838 0.419339 0.261322 H\n0.337088 0.208280 0.779568 H\n0.837088 0.791720 0.220432 H\n0.261139 0.549438 0.272848 H\n0.029578 0.258044 0.790747 H\n0.529578 0.741956 0.209253 H\n0.472832 0.006771 0.884546 H\n0.409685 0.506208 0.989919 H\n0.529578 0.241956 0.790747 H\n0.337088 0.708280 0.220432 H\n0.409685 0.006208 0.010081 H\n0.395348 0.357059 0.819294 H\n0.761139 0.450562 0.727152 H\n0.972832 0.993229 0.115454 H\n0.029578 0.758044 0.209253 H\n0.336440 0.402093 0.239831 H\n0.909685 0.493792 0.010081 H\n0.472832 0.506771 0.115454 H\n0.836440 0.097907 0.239831 H\n0.395348 0.857059 0.180706 H\n0.972832 0.493229 0.884546 H\n0.261139 0.049438 0.727152 H\n0.837088 0.291720 0.779568 H\n0.761139 0.950562 0.272848 H\n0.909685 0.993792 0.989919 H\n0.895348 0.642941 0.180706 H\n0.686326 0.870198 0.607675 C\n0.260813 0.097056 0.207176 C\n0.241614 0.963398 0.766778 C\n0.920190 0.241543 0.821551 C\n0.242779 0.037882 0.312617 C\n0.420190 0.758457 0.178449 C\n0.241614 0.463398 0.233222 C\n0.760813 0.402944 0.207176 C\n0.186326 0.129802 0.392325 C\n0.242779 0.537882 0.687383 C\n0.420190 0.258457 0.821551 C\n0.741614 0.536602 0.766778 C\n0.920190 0.741543 0.178449 C\n0.710303 0.908128 0.497808 C\n0.742779 0.462118 0.312617 C\n0.390034 0.042577 0.935856 C\n0.710303 0.408128 0.502192 C\n0.260813 0.597056 0.792824 C\n0.742779 0.962118 0.687383 C\n0.210303 0.091872 0.502192 C\n0.741614 0.036602 0.233222 C\n0.210303 0.591872 0.497808 C\n0.390034 0.542577 0.064144 C\n0.890034 0.957423 0.064144 C\n0.186326 0.629802 0.607675 C\n0.890034 0.457423 0.935856 C\n0.760813 0.902944 0.792824 C\n0.686326 0.370198 0.392325 C\n0.912631 0.791302 0.050621 S\n0.708540 0.505072 0.895955 S\n0.912631 0.291302 0.949379 S\n0.412631 0.208698 0.949379 S\n0.208540 0.994928 0.895955 S\n0.412631 0.708698 0.050621 S\n0.208540 0.494928 0.104045 S\n0.708540 0.005072 0.104045 S\n0.641032 0.861049 0.827276 O\n0.641032 0.361049 0.172724 O\n0.141032 0.138951 0.172724 O\n0.885804 0.905486 0.829677 O\n0.385804 0.094514 0.170323 O\n0.385804 0.594514 0.829677 O\n0.141032 0.638951 0.827276 O\n0.885804 0.405486 0.170323 O\n0.873739 0.010547 0.654931 F\n0.353427 0.099179 0.528804 F\n0.144040 0.941008 0.307540 F\n0.353427 0.599179 0.471196 F\n0.644040 0.558992 0.307540 F\n0.373739 0.989453 0.345069 F\n0.039046 0.147780 0.379735 F\n0.256666 0.740102 0.620830 F\n0.539046 0.852220 0.620265 F\n0.133352 0.169262 0.561577 F\n0.144040 0.441008 0.692460 F\n0.662042 0.024131 0.481785 F\n0.039046 0.647780 0.620265 F\n0.662042 0.524131 0.518215 F\n0.162042 0.475869 0.481785 F\n0.373739 0.489453 0.654931 F\n0.644040 0.058992 0.692460 F\n0.756666 0.259898 0.379170 F\n0.853427 0.900821 0.471196 F\n0.873739 0.510547 0.345069 F\n0.539046 0.352220 0.379735 F\n0.853427 0.400821 0.528804 F\n0.633352 0.830738 0.438423 F\n0.756666 0.759898 0.620830 F\n0.633352 0.330738 0.561577 F\n0.162042 0.975869 0.518215 F\n0.256666 0.240102 0.379170 F\n0.133352 0.669262 0.438423 F\n",
"nsites": 108,
"nelements": 6,
"elements": [
"Ag",
"H",
"C",
"S",
"O",
"F"
],
"chemical_system": "Ag-C-F-H-O-S",
"density": 2.1190165967532275,
"density_atomic": 0.08029083514124925,
"volume": 1345.1099345274492,
"volume_molar": 7.500408669813595,
"formula_full": "Ag4 H32 C28 S8 O8 F28",
"formula_reduced": "AgH8C7S2O2F7",
"formula_anonymous": "AB2C2D7E7F8",
"energy": -604.81429666,
"energy_per_atom": -5.600132376481481,
"energy_above_hull": null,
"is_stable": null,
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"band_gap": 3.1685000000000003,
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"is_magnetic": false,
"total_magnetization": 5.15e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:12.032000Z",
"spacegroup": 29
},
{
"id": "mp-1220677",
"created_at": "2022-09-04T14:47:36.765292Z",
"structure_string": "Nb2 Ru1\n1.0\n0.000000 2.329654 6.622188\n1.643766 0.000000 6.622188\n1.643766 2.329654 0.000000\nNb Ru\n2 1\ndirect\n0.339595 0.339595 0.660405 Nb\n0.660405 0.660405 0.339595 Nb\n0.000000 0.000000 0.000000 Ru\n",
"nsites": 3,
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"elements": [
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"Ru"
],
"chemical_system": "Nb-Ru",
"density": 9.392703835709007,
"density_atomic": 0.05915048848021987,
"volume": 50.71809341022112,
"volume_molar": 10.181049919839333,
"formula_full": "Nb2 Ru1",
"formula_reduced": "Nb2Ru",
"formula_anonymous": "AB2",
"energy": -29.665718989999995,
"energy_per_atom": -9.888572996666666,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:38:13.284000Z",
"spacegroup": 69
},
{
"id": "mp-1211588",
"created_at": "2022-09-04T14:47:36.884096Z",
"structure_string": "K4 Zn4 H24 Br12\n1.0\n13.750436 0.000000 0.000000\n0.000000 6.924764 0.000000\n0.000000 3.856078 10.623461\nK Zn H Br\n4 4 24 12\ndirect\n0.826727 0.205620 0.005911 K\n0.173273 0.794380 0.994089 K\n0.326727 0.794380 0.494089 K\n0.673273 0.205620 0.505911 K\n0.948959 0.482111 0.228444 Zn\n0.051041 0.517889 0.771556 Zn\n0.448959 0.517889 0.271556 Zn\n0.551041 0.482111 0.728444 Zn\n0.847838 0.540323 0.488238 H\n0.152162 0.459677 0.511762 H\n0.347838 0.459677 0.011762 H\n0.652162 0.540323 0.988238 H\n0.797310 0.637799 0.346371 H\n0.202690 0.362201 0.653629 H\n0.297310 0.362201 0.153629 H\n0.702690 0.637799 0.846371 H\n0.772356 0.668548 0.281601 H\n0.227644 0.331452 0.718399 H\n0.272356 0.331452 0.218399 H\n0.727644 0.668548 0.781601 H\n0.162348 0.979190 0.273812 H\n0.837652 0.020810 0.726188 H\n0.662348 0.020810 0.226188 H\n0.337652 0.979190 0.773812 H\n0.642482 0.850866 0.122497 H\n0.357518 0.149134 0.877503 H\n0.142482 0.149134 0.377503 H\n0.857518 0.850866 0.622497 H\n0.651066 0.924842 0.167408 H\n0.348934 0.075158 0.832592 H\n0.151066 0.075158 0.332592 H\n0.848934 0.924842 0.667408 H\n0.903145 0.704337 0.023151 Br\n0.096855 0.295663 0.976849 Br\n0.403145 0.295663 0.476849 Br\n0.596855 0.704337 0.523151 Br\n0.367155 0.831669 0.185663 Br\n0.632845 0.168331 0.814337 Br\n0.867155 0.168331 0.314337 Br\n0.132845 0.831669 0.685663 Br\n0.589700 0.406775 0.197074 Br\n0.410300 0.593225 0.802926 Br\n0.089700 0.593225 0.302926 Br\n0.910300 0.406775 0.697074 Br\n",
"nsites": 44,
"nelements": 4,
"elements": [
"K",
"Zn",
"H",
"Br"
],
"chemical_system": "Br-H-K-Zn",
"density": 2.299962543015716,
"density_atomic": 0.04349759072240781,
"volume": 1011.5502782854908,
"volume_molar": 13.844768549209993,
"formula_full": "K4 Zn4 H24 Br12",
"formula_reduced": "KZn(H2Br)3",
"formula_anonymous": "ABC3D6",
"energy": -121.75986065,
"energy_per_atom": -2.7672695602272728,
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"updated_at": "2021-11-28T01:38:14.152000Z",
"spacegroup": 14
},
{
"id": "mp-778715",
"created_at": "2022-09-04T14:47:36.915980Z",
"structure_string": "Li8 Mn16 F40\n1.0\n10.930012 0.000000 0.000000\n0.000000 5.520591 0.000000\n0.000000 5.018632 13.388659\nLi Mn F\n8 16 40\ndirect\n0.415676 0.278709 0.530045 Li\n0.934106 0.040789 0.731356 Li\n0.434106 0.959211 0.768644 Li\n0.915676 0.721291 0.969955 Li\n0.084324 0.278709 0.030045 Li\n0.565894 0.040789 0.231356 Li\n0.065894 0.959211 0.268644 Li\n0.584324 0.721291 0.469955 Li\n0.022588 0.572189 0.174499 Mn\n0.719362 0.165405 0.544883 Mn\n0.037446 0.360744 0.412428 Mn\n0.197662 0.089745 0.662523 Mn\n0.537446 0.639256 0.087572 Mn\n0.219362 0.834595 0.955117 Mn\n0.697662 0.910255 0.837477 Mn\n0.522588 0.427811 0.325501 Mn\n0.477412 0.572189 0.674499 Mn\n0.302338 0.089745 0.162523 Mn\n0.780638 0.165405 0.044883 Mn\n0.462554 0.360744 0.912428 Mn\n0.802338 0.910255 0.337477 Mn\n0.962554 0.639256 0.587572 Mn\n0.280638 0.834595 0.455117 Mn\n0.977412 0.427811 0.825501 Mn\n0.661600 0.904906 0.987574 F\n0.685810 0.518403 0.411193 F\n0.903679 0.850514 0.075401 F\n0.873647 0.043743 0.862012 F\n0.545197 0.186039 0.805417 F\n0.940955 0.695868 0.300252 F\n0.150688 0.478240 0.289936 F\n0.562823 0.361246 0.587583 F\n0.902097 0.346642 0.523593 F\n0.271982 0.973638 0.806194 F\n0.650688 0.521760 0.210064 F\n0.440955 0.304132 0.199748 F\n0.771982 0.026362 0.693806 F\n0.403679 0.149486 0.424599 F\n0.185810 0.481597 0.088807 F\n0.402097 0.653358 0.976407 F\n0.161600 0.095094 0.512426 F\n0.062823 0.638754 0.912417 F\n0.626353 0.043743 0.362012 F\n0.045197 0.813961 0.694583 F\n0.954803 0.186039 0.305417 F\n0.373647 0.956257 0.637988 F\n0.937177 0.361246 0.087583 F\n0.838400 0.904906 0.487574 F\n0.597903 0.346642 0.023593 F\n0.814190 0.518403 0.911193 F\n0.596321 0.850514 0.575401 F\n0.228018 0.973638 0.306194 F\n0.559045 0.695868 0.800252 F\n0.349312 0.478240 0.789936 F\n0.728018 0.026362 0.193806 F\n0.097903 0.653358 0.476407 F\n0.437177 0.638754 0.412417 F\n0.849312 0.521760 0.710064 F\n0.059045 0.304132 0.699748 F\n0.454803 0.813961 0.194583 F\n0.126353 0.956257 0.137988 F\n0.096321 0.149486 0.924599 F\n0.314190 0.481597 0.588807 F\n0.338400 0.095094 0.012426 F\n",
"nsites": 64,
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"elements": [
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"Mn",
"F"
],
"chemical_system": "F-Li-Mn",
"density": 3.4828953002094125,
"density_atomic": 0.0792203362869654,
"volume": 807.8733693854606,
"volume_molar": 7.601761166710498,
"formula_full": "Li8 Mn16 F40",
"formula_reduced": "LiMn2F5",
"formula_anonymous": "AB2C5",
"energy": -426.06790189,
"energy_per_atom": -6.65731096703125,
"energy_above_hull": null,
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"band_gap": 2.7878,
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"updated_at": "2021-11-28T01:38:11.663000Z",
"spacegroup": 14
},
{
"id": "mp-1039529",
"created_at": "2022-09-04T14:47:37.227603Z",
"structure_string": "Ca2 Mg4\n1.0\n5.526401 -3.066208 0.000000\n5.526401 3.066208 0.000000\n3.825179 0.000000 5.030978\nCa Mg\n2 4\ndirect\n0.875528 0.875528 0.875528 Ca\n0.124472 0.124472 0.124472 Ca\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n",
"nsites": 6,
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"elements": [
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"Mg"
],
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"density": 1.7274979219409685,
"density_atomic": 0.03519045074462545,
"volume": 170.50079987726116,
"volume_molar": 17.112996942557626,
"formula_full": "Ca2 Mg4",
"formula_reduced": "CaMg2",
"formula_anonymous": "AB2",
"energy": -11.00665002,
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"updated_at": "2021-11-28T01:38:20.198000Z",
"spacegroup": 166
},
{
"id": "mp-752751",
"created_at": "2022-09-04T14:47:36.473557Z",
"structure_string": "Mn8 Fe4 O24\n1.0\n5.863726 0.000000 0.000000\n2.899361 5.149814 0.000000\n0.137198 0.127045 14.296570\nMn Fe O\n8 4 24\ndirect\n0.663217 0.668043 0.833135 Mn\n0.831916 0.834236 0.666600 Mn\n0.333044 0.833599 0.666405 Mn\n0.666956 0.166401 0.333595 Mn\n0.168084 0.165764 0.333400 Mn\n0.336783 0.331957 0.166865 Mn\n0.000000 0.000000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.167011 0.667061 0.333256 Fe\n0.832989 0.332939 0.666744 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.000000 Fe\n0.144153 0.710501 0.588593 O\n0.709645 0.139321 0.587271 O\n0.954669 0.529480 0.746700 O\n0.519451 0.957838 0.743653 O\n0.664097 0.672929 0.598726 O\n0.850043 0.859235 0.413010 O\n0.513984 0.527691 0.746152 O\n0.002142 0.993184 0.734590 O\n0.335903 0.327071 0.401274 O\n0.149957 0.140765 0.586990 O\n0.486016 0.472309 0.253848 O\n0.480549 0.042162 0.256347 O\n0.045331 0.470520 0.253300 O\n0.197748 0.620153 0.080627 O\n0.629373 0.193009 0.079440 O\n0.855847 0.289499 0.411407 O\n0.290355 0.860679 0.412729 O\n0.200098 0.174729 0.081837 O\n0.340833 0.333519 0.931058 O\n0.997858 0.006816 0.265410 O\n0.659167 0.666481 0.068942 O\n0.799902 0.825271 0.918163 O\n0.370627 0.806991 0.920560 O\n0.802252 0.379847 0.919373 O\n",
"nsites": 36,
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"elements": [
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"Fe",
"O"
],
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"density": 4.026658218008168,
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"volume": 431.71492888459807,
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"formula_full": "Mn8 Fe4 O24",
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"energy": -282.21403648,
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"updated_at": "2021-11-28T01:38:18.717000Z",
"spacegroup": 2
},
{
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{
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