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{
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"results": [
{
"id": "mp-754092",
"created_at": "2022-09-04T14:44:05.280757Z",
"structure_string": "Sc4 Ti4 O12\n1.0\n5.155586 0.000000 0.000000\n0.000000 5.519722 0.000000\n0.000000 0.000000 7.539189\nSc Ti O\n4 4 12\ndirect\n0.980271 0.931055 0.749701 Sc\n0.519729 0.431055 0.749701 Sc\n0.480271 0.568945 0.249701 Sc\n0.019729 0.068945 0.249701 Sc\n0.001125 0.503645 0.506708 Ti\n0.498875 0.003645 0.506708 Ti\n0.501125 0.996355 0.006708 Ti\n0.998875 0.496355 0.006708 Ti\n0.855638 0.430237 0.258653 O\n0.816069 0.198307 0.580984 O\n0.828156 0.176845 0.944204 O\n0.683931 0.698307 0.580984 O\n0.671844 0.676845 0.944204 O\n0.644362 0.930237 0.258653 O\n0.355638 0.069763 0.758653 O\n0.316069 0.301693 0.080984 O\n0.328156 0.323155 0.444204 O\n0.183931 0.801693 0.080984 O\n0.171844 0.823155 0.444204 O\n0.144362 0.569763 0.758653 O\n",
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"formula_full": "Sc4 Ti4 O12",
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{
"id": "mp-780433",
"created_at": "2022-09-04T14:44:05.305582Z",
"structure_string": "Li5 Mn6 B6 O18\n1.0\n5.297301 0.000000 0.000000\n-2.332899 5.452102 0.000000\n-0.172819 -2.021881 13.089444\nLi Mn B O\n5 6 6 18\ndirect\n0.260073 0.697449 0.354429 Li\n0.397961 0.656676 0.978983 Li\n0.602541 0.341612 0.022485 Li\n0.735013 0.324246 0.642878 Li\n0.938732 0.012658 0.687040 Li\n0.562454 0.961923 0.204343 Mn\n0.115286 0.378080 0.137597 Mn\n0.779413 0.719216 0.463209 Mn\n0.227937 0.289781 0.525914 Mn\n0.885468 0.622055 0.862146 Mn\n0.448208 0.041065 0.802784 Mn\n0.347970 0.837508 0.576776 B\n0.984162 0.826865 0.087390 B\n0.676607 0.501839 0.245890 B\n0.320170 0.491581 0.753517 B\n0.014780 0.173308 0.911352 B\n0.655986 0.165224 0.426526 B\n0.122147 0.901468 0.572762 O\n0.212603 0.764780 0.095737 O\n0.953481 0.004612 0.159209 O\n0.554553 0.949849 0.653857 O\n0.779229 0.703234 0.009306 O\n0.370292 0.667551 0.496228 O\n0.462788 0.583939 0.240622 O\n0.295079 0.658243 0.834510 O\n0.872880 0.587353 0.325806 O\n0.114983 0.381659 0.675377 O\n0.694033 0.329813 0.165145 O\n0.548832 0.430932 0.754978 O\n0.643279 0.355164 0.501735 O\n0.222985 0.286888 0.988225 O\n0.457765 0.054883 0.348850 O\n0.039264 0.005663 0.830487 O\n0.784071 0.230264 0.910058 O\n0.863402 0.083685 0.443427 O\n",
"nsites": 35,
"nelements": 4,
"elements": [
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],
"chemical_system": "B-Li-Mn-O",
"density": 3.1502322552908693,
"density_atomic": 0.09258235462309455,
"volume": 378.04180010851974,
"volume_molar": 6.504631238335112,
"formula_full": "Li5 Mn6 B6 O18",
"formula_reduced": "Li5Mn6(BO3)6",
"formula_anonymous": "A5B6C6D18",
"energy": -280.49490136000003,
"energy_per_atom": -8.014140038857144,
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"updated_at": "2021-11-28T01:36:29.345000Z",
"spacegroup": 1
},
{
"id": "mp-1233152",
"created_at": "2022-09-04T14:44:05.343897Z",
"structure_string": "Sr2 Ca1 Ti6 N2 O11\n1.0\n-0.000472 3.874599 0.000297\n-7.180714 1.938434 0.381090\n-1.880108 0.000597 9.917297\nSr Ca Ti N O\n2 1 6 2 11\ndirect\n0.533581 0.929723 0.813054 Sr\n0.495505 0.007867 0.464222 Sr\n0.474218 0.047777 0.129695 Ca\n0.143537 0.709985 0.051666 Ti\n0.167515 0.661788 0.383679 Ti\n0.224672 0.547554 0.716471 Ti\n0.773815 0.449577 0.228405 Ti\n0.823704 0.349831 0.567666 Ti\n0.862408 0.271807 0.917531 Ti\n0.233688 0.529744 0.235302 N\n0.842956 0.310855 0.090064 N\n0.040932 0.913662 0.289321 O\n0.113329 0.769921 0.584361 O\n0.163472 0.670028 0.876702 O\n0.631402 0.734163 0.079948 O\n0.680974 0.634773 0.413961 O\n0.754714 0.487481 0.738486 O\n0.296816 0.403462 0.551605 O\n0.367172 0.262427 0.876121 O\n0.872586 0.252658 0.396343 O\n0.942601 0.111754 0.675007 O\n0.001061 0.994845 0.982229 O\n",
"nsites": 22,
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"elements": [
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],
"chemical_system": "Ca-N-O-Sr-Ti",
"density": 4.295308724406197,
"density_atomic": 0.08054513751061149,
"volume": 273.138772618044,
"volume_molar": 7.476727889634067,
"formula_full": "Sr2 Ca1 Ti6 N2 O11",
"formula_reduced": "Sr2CaTi6N2O11",
"formula_anonymous": "AB2C2D6E11",
"energy": -191.9544631,
"energy_per_atom": -8.725202868181817,
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},
{
"id": "mp-1216169",
"created_at": "2022-09-04T14:44:05.346235Z",
"structure_string": "Zr24 P8 H1\n1.0\n5.398559 0.000000 0.000000\n0.000000 10.866725 0.000000\n0.000000 0.013892 10.867760\nZr P H\n24 8 1\ndirect\n0.788421 0.392639 0.915309 Zr\n0.788421 0.607361 0.084691 Zr\n0.289148 0.584560 0.893037 Zr\n0.289148 0.415440 0.106963 Zr\n0.219941 0.109895 0.586726 Zr\n0.219941 0.890105 0.413274 Zr\n0.713018 0.913240 0.610586 Zr\n0.713018 0.086760 0.389414 Zr\n0.975055 0.027369 0.863235 Zr\n0.975055 0.972631 0.136765 Zr\n0.474643 0.637959 0.526992 Zr\n0.474643 0.362041 0.473008 Zr\n0.030688 0.473574 0.637354 Zr\n0.030688 0.526426 0.362646 Zr\n0.529325 0.862587 0.972849 Zr\n0.529325 0.137413 0.027151 Zr\n0.266944 0.285154 0.820609 Zr\n0.266944 0.714846 0.179391 Zr\n0.765940 0.679605 0.785312 Zr\n0.765940 0.320395 0.214688 Zr\n0.738888 0.216840 0.680693 Zr\n0.738888 0.783160 0.319307 Zr\n0.234554 0.819228 0.716812 Zr\n0.234554 0.180772 0.283188 Zr\n0.466604 0.041070 0.793872 P\n0.466604 0.958930 0.206128 P\n0.965747 0.706468 0.540642 P\n0.965747 0.293532 0.459358 P\n0.538434 0.459390 0.706535 P\n0.538434 0.540610 0.293465 P\n0.037554 0.793248 0.959418 P\n0.037554 0.206752 0.040582 P\n0.965791 0.000000 0.500000 H\n",
"nsites": 33,
"nelements": 3,
"elements": [
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],
"chemical_system": "H-P-Zr",
"density": 6.350343708529236,
"density_atomic": 0.05176036999320492,
"volume": 637.5534024260689,
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"formula_full": "Zr24 P8 H1",
"formula_reduced": "Zr24P8H",
"formula_anonymous": "AB8C24",
"energy": -280.21367331,
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"updated_at": "2021-11-28T01:36:25.850000Z",
"spacegroup": 3
},
{
"id": "mp-1222429",
"created_at": "2022-09-04T14:44:05.271164Z",
"structure_string": "Lu1 Mn6 Ga6\n1.0\n0.000000 6.189155 6.388069\n2.421890 0.000000 6.388069\n2.421890 6.189155 0.000000\nLu Mn Ga\n1 6 6\ndirect\n0.000000 0.000000 0.000000 Lu\n0.000000 0.000000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.995909 0.352854 0.647146 Mn\n0.004091 0.647146 0.352854 Mn\n0.647146 0.004091 0.995909 Mn\n0.352854 0.995909 0.004091 Mn\n0.509730 0.262665 0.737335 Ga\n0.490270 0.737335 0.262665 Ga\n0.737335 0.490270 0.509730 Ga\n0.262665 0.509730 0.490270 Ga\n0.500000 0.000000 0.500000 Ga\n0.000000 0.500000 0.000000 Ga\n",
"nsites": 13,
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"elements": [
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"Mn",
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],
"chemical_system": "Ga-Lu-Mn",
"density": 8.0026538448513,
"density_atomic": 0.06788252448746973,
"volume": 191.50731499974842,
"volume_molar": 8.871415442293419,
"formula_full": "Lu1 Mn6 Ga6",
"formula_reduced": "Lu(MnGa)6",
"formula_anonymous": "AB6C6",
"energy": -78.84021671,
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"updated_at": "2021-11-28T01:36:30.248000Z",
"spacegroup": 69
},
{
"id": "mp-1093544",
"created_at": "2022-09-04T14:44:05.311617Z",
"structure_string": "Ta1 Mn1 Os2\n1.0\n-4.833211 5.332763 7.541498\n4.833211 -5.332763 7.541498\n4.833211 5.332763 -7.541498\nTa Mn Os\n1 1 2\ndirect\n0.000000 0.500000 0.500000 Ta\n0.000000 0.000000 0.000000 Mn\n0.000000 0.266125 0.266125 Os\n0.000000 0.733875 0.733875 Os\n",
"nsites": 4,
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"formula_full": "Ta1 Mn1 Os2",
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{
"id": "mp-972941",
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"structure_string": "Na2 Bi6\n1.0\n3.506932 -6.074184 0.000000\n3.506932 6.074184 0.000000\n0.000000 0.000000 5.760350\nNa Bi\n2 6\ndirect\n0.333333 0.666667 0.750000 Na\n0.666667 0.333333 0.250000 Na\n0.332463 0.166231 0.750000 Bi\n0.833769 0.667537 0.750000 Bi\n0.166231 0.833769 0.250000 Bi\n0.667537 0.833769 0.250000 Bi\n0.166231 0.332463 0.250000 Bi\n0.833769 0.166231 0.750000 Bi\n",
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"volume": 245.41107403015218,
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"formula_full": "Na2 Bi6",
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{
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"structure_string": "Ca6 Au8\n1.0\n4.489298 -6.968008 0.000000\n4.489298 6.968008 0.000000\n-6.326008 0.000000 5.356169\nCa Au\n6 8\ndirect\n0.399947 0.025907 0.280686 Ca\n0.025907 0.280686 0.399947 Ca\n0.280686 0.399947 0.025907 Ca\n0.600053 0.974093 0.719314 Ca\n0.974093 0.719314 0.600053 Ca\n0.719314 0.600053 0.974093 Ca\n0.056141 0.555075 0.222056 Au\n0.222056 0.056141 0.555075 Au\n0.555075 0.222056 0.056141 Au\n0.777944 0.943859 0.444925 Au\n0.943859 0.444925 0.777944 Au\n0.444925 0.777944 0.943859 Au\n0.500000 0.500000 0.500000 Au\n0.000000 0.000000 0.000000 Au\n",
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"elements": [
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"formula_full": "Ca6 Au8",
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{
"id": "mp-17977",
"created_at": "2022-09-04T14:44:05.280779Z",
"structure_string": "Fe12 As5\n1.0\n5.737105 -3.377003 0.000000\n5.737105 3.377003 0.000000\n3.749317 0.000000 5.501013\nFe As\n12 5\ndirect\n0.736862 0.263138 0.500000 Fe\n0.500000 0.736862 0.263138 Fe\n0.263138 0.500000 0.736862 Fe\n0.514093 0.224869 0.004900 Fe\n0.004900 0.514093 0.224869 Fe\n0.382188 0.382188 0.382188 Fe\n0.617812 0.617812 0.617812 Fe\n0.000000 0.000000 0.000000 Fe\n0.775131 0.485907 0.995100 Fe\n0.485907 0.995100 0.775131 Fe\n0.995100 0.775131 0.485907 Fe\n0.224869 0.004900 0.514093 Fe\n0.000000 0.345967 0.654033 As\n0.654033 0.000000 0.345967 As\n0.345967 0.654033 0.000000 As\n0.856306 0.856306 0.856306 As\n0.143694 0.143694 0.143694 As\n",
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"elements": [
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"density": 8.138862924865885,
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"volume": 213.15568093079835,
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"formula_full": "Fe12 As5",
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"formula_anonymous": "A5B12",
"energy": -126.12514334,
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"spacegroup": 155
},
{
"id": "mp-1215882",
"created_at": "2022-09-04T14:44:05.296195Z",
"structure_string": "Yb4 Fe2 Sb2 O14\n1.0\n-3.606981 3.646681 5.087814\n3.606981 -3.646681 5.087814\n3.606981 3.646681 -5.087814\nYb Fe Sb O\n4 2 2 14\ndirect\n0.000000 0.000000 0.500000 Yb\n0.000000 0.500000 0.000000 Yb\n0.000000 0.000000 0.000000 Yb\n0.500000 0.000000 0.500000 Yb\n0.500000 0.500000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.500000 0.500000 0.000000 Sb\n0.000000 0.500000 0.500000 Sb\n0.430705 0.180705 0.250000 O\n0.834270 0.584270 0.250000 O\n0.425175 0.582830 0.257560 O\n0.825271 0.167615 0.242440 O\n0.425175 0.167615 0.842344 O\n0.825271 0.582830 0.657656 O\n0.569295 0.819295 0.750000 O\n0.165730 0.415730 0.750000 O\n0.574825 0.417170 0.742440 O\n0.174729 0.832385 0.757560 O\n0.574825 0.832385 0.157656 O\n0.174729 0.417170 0.342344 O\n0.126935 0.876935 0.250000 O\n0.873065 0.123065 0.750000 O\n",
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"O"
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"volume": 267.6904305866459,
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"formula_full": "Yb4 Fe2 Sb2 O14",
"formula_reduced": "Yb2FeSbO7",
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"energy": -153.19088194,
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},
{
"id": "mp-1228825",
"created_at": "2022-09-04T14:44:05.300943Z",
"structure_string": "Cs1 Fe1 Cu1 S2\n1.0\n-1.976429 1.976429 7.145174\n1.976429 -1.976429 7.145174\n1.976429 1.976429 -7.145174\nCs Fe Cu S\n1 1 1 2\ndirect\n0.000000 0.000000 0.000000 Cs\n0.750000 0.250000 0.500000 Fe\n0.250000 0.750000 0.500000 Cu\n0.657962 0.657962 0.000000 S\n0.342038 0.342038 0.000000 S\n",
"nsites": 5,
"nelements": 4,
"elements": [
"Cs",
"Fe",
"Cu",
"S"
],
"chemical_system": "Cs-Cu-Fe-S",
"density": 4.706376242941628,
"density_atomic": 0.04478522583071854,
"volume": 111.64396086555983,
"volume_molar": 13.446712946726654,
"formula_full": "Cs1 Fe1 Cu1 S2",
"formula_reduced": "CsFeCuS2",
"formula_anonymous": "ABCD2",
"energy": -25.67900591,
"energy_per_atom": -5.135801182,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -24.67300591,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0065268,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:31.583000Z",
"spacegroup": 119
},
{
"id": "mp-1238810",
"created_at": "2022-09-04T14:44:05.309368Z",
"structure_string": "Zr2 Zn6 N8\n1.0\n5.358265 0.000000 0.000000\n0.000000 5.844171 0.000000\n0.000000 0.000000 6.707405\nZr Zn N\n2 6 8\ndirect\n0.774045 0.332952 0.000000 Zr\n0.274045 0.667048 0.500000 Zr\n0.273381 0.164274 0.250018 Zn\n0.773381 0.835726 0.249982 Zn\n0.773381 0.835726 0.750018 Zn\n0.273381 0.164274 0.749982 Zn\n0.273543 0.675910 0.000000 Zn\n0.773543 0.324090 0.500000 Zn\n0.895173 0.161573 0.745777 N\n0.395173 0.838427 0.754223 N\n0.395173 0.838427 0.245777 N\n0.895173 0.161573 0.254223 N\n0.895351 0.674046 0.000000 N\n0.395351 0.325954 0.500000 N\n0.380693 0.337971 0.000000 N\n0.880693 0.662029 0.500000 N\n",
"nsites": 16,
"nelements": 3,
"elements": [
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"Zn",
"N"
],
"chemical_system": "N-Zn-Zr",
"density": 5.430954097205221,
"density_atomic": 0.07617603244406723,
"volume": 210.03981812452767,
"volume_molar": 7.905558437191906,
"formula_full": "Zr2 Zn6 N8",
"formula_reduced": "ZrZn3N4",
"formula_anonymous": "AB3C4",
"energy": -95.10187847,
"energy_per_atom": -5.943867404375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"total_magnetization": 3.8790875,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:28.386000Z",
"spacegroup": 31
}
]
}