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{
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"results": [
{
"id": "mp-1186276",
"created_at": "2022-09-04T14:43:05.547750Z",
"structure_string": "Nd6 Ho2\n1.0\n3.658653 -6.336972 0.000000\n3.658653 6.336972 0.000000\n0.000000 0.000000 5.977780\nNd Ho\n6 2\ndirect\n0.167236 0.334473 0.250000 Nd\n0.665527 0.832764 0.250000 Nd\n0.167236 0.832764 0.250000 Nd\n0.832764 0.665527 0.750000 Nd\n0.334473 0.167236 0.750000 Nd\n0.832764 0.167236 0.750000 Nd\n0.333333 0.666667 0.750000 Ho\n0.666667 0.333333 0.250000 Ho\n",
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"elements": [
"Nd",
"Ho"
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"chemical_system": "Ho-Nd",
"density": 7.160736231290554,
"density_atomic": 0.028861377418357093,
"volume": 277.1870477294563,
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"formula_full": "Nd6 Ho2",
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"spacegroup": 194
},
{
"id": "mp-23057",
"created_at": "2022-09-04T14:43:39.476469Z",
"structure_string": "Cs2 Li2 Br4\n1.0\n5.229907 0.000000 0.000000\n0.000000 5.229907 0.000000\n0.000000 0.000000 10.134138\nCs Li Br\n2 2 4\ndirect\n0.000000 0.500000 0.302831 Cs\n0.500000 0.000000 0.697169 Cs\n0.500000 0.000000 0.083778 Li\n0.000000 0.500000 0.916222 Li\n0.000000 0.500000 0.666693 Br\n0.500000 0.000000 0.333307 Br\n0.000000 0.000000 0.000000 Br\n0.500000 0.500000 0.000000 Br\n",
"nsites": 8,
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"elements": [
"Cs",
"Li",
"Br"
],
"chemical_system": "Br-Cs-Li",
"density": 3.5902532265331963,
"density_atomic": 0.028861256910561964,
"volume": 277.1882051010865,
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"formula_full": "Cs2 Li2 Br4",
"formula_reduced": "CsLiBr2",
"formula_anonymous": "ABC2",
"energy": -27.67514993,
"energy_per_atom": -3.45939374125,
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"band_gap": 4.458600000000001,
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"total_magnetization": 8.3e-06,
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"updated_at": "2021-11-28T01:36:14.731000Z",
"spacegroup": 129
},
{
"id": "mp-1223139",
"created_at": "2022-09-04T14:44:06.835521Z",
"structure_string": "La8 Bi2 Pb4\n1.0\n-4.957301 4.957301 4.935631\n4.957301 -4.957301 4.935631\n4.957301 4.957301 -4.935631\nLa Bi Pb\n8 2 4\ndirect\n0.017515 0.268327 0.894654 La\n0.373673 0.122861 0.105346 La\n0.232485 0.627139 0.750812 La\n0.876327 0.481673 0.249188 La\n0.372861 0.123673 0.605346 La\n0.518327 0.767515 0.394654 La\n0.731673 0.626327 0.749188 La\n0.877139 0.982485 0.250812 La\n0.500000 0.500000 0.000000 Bi\n0.750000 0.250000 0.500000 Bi\n0.998843 0.875000 0.623843 Pb\n0.251157 0.375000 0.376157 Pb\n0.125000 0.748843 0.123843 Pb\n0.625000 0.001157 0.876157 Pb\n",
"nsites": 14,
"nelements": 3,
"elements": [
"La",
"Bi",
"Pb"
],
"chemical_system": "Bi-La-Pb",
"density": 8.070500794315555,
"density_atomic": 0.028855910492979746,
"volume": 485.16923433783217,
"volume_molar": 20.86969586859893,
"formula_full": "La8 Bi2 Pb4",
"formula_reduced": "La4BiPb2",
"formula_anonymous": "AB2C4",
"energy": -72.23189952,
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"updated_at": "2021-11-28T01:36:27.064000Z",
"spacegroup": 122
},
{
"id": "mp-568694",
"created_at": "2022-09-04T14:39:05.689742Z",
"structure_string": "Na6 U3 Br18\n1.0\n6.357030 -11.010699 0.000000\n6.357030 11.010699 0.000000\n0.000000 0.000000 6.684005\nNa U Br\n6 3 18\ndirect\n0.000000 0.338565 0.000000 Na\n0.661435 0.661435 0.000000 Na\n0.338565 0.000000 0.000000 Na\n0.000000 0.661435 0.000000 Na\n0.338565 0.338565 0.000000 Na\n0.661435 0.000000 0.000000 Na\n0.333333 0.666667 0.492475 U\n0.666667 0.333333 0.507525 U\n0.000000 0.000000 0.000000 U\n0.437315 0.562685 0.249302 Br\n0.770971 0.229029 0.270409 Br\n0.229029 0.770971 0.729591 Br\n0.770971 0.541942 0.270409 Br\n0.210282 0.105141 0.765722 Br\n0.458058 0.229029 0.270409 Br\n0.541942 0.770971 0.729591 Br\n0.894859 0.789718 0.765722 Br\n0.562685 0.437315 0.750698 Br\n0.562685 0.125371 0.750698 Br\n0.874629 0.437315 0.750698 Br\n0.125371 0.562685 0.249302 Br\n0.437315 0.874629 0.249302 Br\n0.229029 0.458058 0.729591 Br\n0.105141 0.210282 0.234278 Br\n0.105141 0.894859 0.234278 Br\n0.789718 0.894859 0.234278 Br\n0.894859 0.105141 0.765722 Br\n",
"nsites": 27,
"nelements": 3,
"elements": [
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"U",
"Br"
],
"chemical_system": "Br-Na-U",
"density": 4.064480591252669,
"density_atomic": 0.028855449964558227,
"volume": 935.6984567269897,
"volume_molar": 20.87002894564704,
"formula_full": "Na6 U3 Br18",
"formula_reduced": "Na2UBr6",
"formula_anonymous": "AB2C6",
"energy": -119.93286932,
"energy_per_atom": -4.441958122962963,
"energy_above_hull": null,
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"band_gap": 0.0866,
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"updated_at": "2021-11-28T01:34:29.074000Z",
"spacegroup": 164
},
{
"id": "mp-1205299",
"created_at": "2022-09-04T14:46:25.988618Z",
"structure_string": "Tc2 Br6\n1.0\n3.615526 -6.262275 0.000000\n3.615526 6.262275 0.000000\n0.000000 0.000000 6.122652\nTc Br\n2 6\ndirect\n0.000000 0.000000 0.500000 Tc\n0.000000 0.000000 0.000000 Tc\n0.000000 0.281066 0.750000 Br\n0.000000 0.718934 0.250000 Br\n0.718934 0.718934 0.750000 Br\n0.281066 0.000000 0.750000 Br\n0.281066 0.281066 0.250000 Br\n0.718934 0.000000 0.250000 Br\n",
"nsites": 8,
"nelements": 2,
"elements": [
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"Br"
],
"chemical_system": "Br-Tc",
"density": 4.045315424534598,
"density_atomic": 0.028854715157963364,
"volume": 277.2510474009011,
"volume_molar": 20.870560416320732,
"formula_full": "Tc2 Br6",
"formula_reduced": "TcBr3",
"formula_anonymous": "AB3",
"energy": -36.73544306,
"energy_per_atom": -4.5919303825,
"energy_above_hull": null,
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"band_gap": 0.0,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:37:37.206000Z",
"spacegroup": 193
},
{
"id": "mp-984725",
"created_at": "2022-09-04T14:42:44.100125Z",
"structure_string": "Ba2 Tl6\n1.0\n3.897468 -6.750613 0.000000\n3.897468 6.750613 0.000000\n0.000000 0.000000 5.268888\nBa Tl\n2 6\ndirect\n0.333333 0.666667 0.750000 Ba\n0.666667 0.333333 0.250000 Ba\n0.149882 0.299763 0.250000 Tl\n0.700237 0.850118 0.250000 Tl\n0.149882 0.850118 0.250000 Tl\n0.850118 0.700237 0.750000 Tl\n0.299763 0.149882 0.750000 Tl\n0.850118 0.149882 0.750000 Tl\n",
"nsites": 8,
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"elements": [
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"Tl"
],
"chemical_system": "Ba-Tl",
"density": 8.989627367793576,
"density_atomic": 0.02885461306404486,
"volume": 277.2520283756165,
"volume_molar": 20.87063426091846,
"formula_full": "Ba2 Tl6",
"formula_reduced": "BaTl3",
"formula_anonymous": "AB3",
"energy": -20.3827449,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:36:06.757000Z",
"spacegroup": 194
},
{
"id": "mp-570411",
"created_at": "2022-09-04T14:41:05.959450Z",
"structure_string": "K48 In8 Se36\n1.0\n17.267500 0.000000 0.000000\n0.000000 12.883817 0.000000\n0.000000 3.392517 14.331972\nK In Se\n48 8 36\ndirect\n0.053141 0.588304 0.053038 K\n0.072244 0.092741 0.037257 K\n0.427756 0.092741 0.537257 K\n0.104706 0.312858 0.816627 K\n0.895294 0.687142 0.183373 K\n0.961680 0.413130 0.293531 K\n0.728704 0.043545 0.966912 K\n0.038320 0.586870 0.706469 K\n0.946859 0.411696 0.946962 K\n0.814596 0.326223 0.553913 K\n0.927756 0.907259 0.962743 K\n0.253456 0.680354 0.185768 K\n0.603064 0.167434 0.690770 K\n0.254944 0.153845 0.215735 K\n0.946690 0.723681 0.437709 K\n0.446859 0.588304 0.553038 K\n0.753456 0.319646 0.314232 K\n0.572244 0.907259 0.462743 K\n0.314596 0.673777 0.946087 K\n0.245056 0.153845 0.715735 K\n0.896936 0.167434 0.190770 K\n0.754944 0.846155 0.284265 K\n0.553141 0.411696 0.446962 K\n0.604706 0.687142 0.683373 K\n0.947232 0.978390 0.624892 K\n0.185404 0.673777 0.446087 K\n0.271296 0.956455 0.033088 K\n0.246544 0.680354 0.685768 K\n0.814777 0.589223 0.704241 K\n0.228704 0.956455 0.533088 K\n0.685223 0.589223 0.204241 K\n0.685404 0.326223 0.053913 K\n0.185223 0.410777 0.295759 K\n0.771296 0.043545 0.466912 K\n0.103064 0.832566 0.809230 K\n0.447232 0.021610 0.875108 K\n0.396936 0.832566 0.309230 K\n0.745056 0.846155 0.784265 K\n0.446690 0.276319 0.062291 K\n0.052768 0.021610 0.375108 K\n0.395294 0.312858 0.316627 K\n0.553310 0.723681 0.937709 K\n0.746544 0.319646 0.814232 K\n0.053310 0.276319 0.562291 K\n0.552768 0.978390 0.124892 K\n0.314777 0.410777 0.795759 K\n0.461680 0.586870 0.206469 K\n0.538320 0.413130 0.793531 K\n0.582537 0.175781 0.290655 In\n0.797955 0.622441 0.972948 In\n0.702045 0.622441 0.472948 In\n0.202045 0.377559 0.027052 In\n0.417463 0.824219 0.709345 In\n0.297955 0.377559 0.527052 In\n0.917463 0.175781 0.790655 In\n0.082537 0.824219 0.209345 In\n0.204334 0.905137 0.275037 Se\n0.610568 0.167880 0.467075 Se\n0.255009 0.213317 0.963336 Se\n0.429533 0.617579 0.786203 Se\n0.049985 0.085605 0.769853 Se\n0.916007 0.692330 0.861373 Se\n0.422015 0.809974 0.075508 Se\n0.311796 0.444118 0.122185 Se\n0.416007 0.307670 0.638627 Se\n0.929533 0.382421 0.713797 Se\n0.570467 0.382421 0.213797 Se\n0.658546 0.467073 0.614625 Se\n0.922015 0.190026 0.424492 Se\n0.549985 0.914395 0.730147 Se\n0.110568 0.832120 0.032925 Se\n0.704334 0.094863 0.224963 Se\n0.950015 0.914395 0.230147 Se\n0.583993 0.692330 0.361373 Se\n0.755009 0.786683 0.536664 Se\n0.244991 0.213317 0.463336 Se\n0.811796 0.555882 0.377815 Se\n0.389432 0.832120 0.532925 Se\n0.077985 0.809974 0.575508 Se\n0.795666 0.094863 0.724963 Se\n0.295666 0.905137 0.775037 Se\n0.070467 0.617579 0.286203 Se\n0.158546 0.532927 0.885375 Se\n0.688204 0.555882 0.877815 Se\n0.889432 0.167880 0.967075 Se\n0.577985 0.190026 0.924492 Se\n0.188204 0.444118 0.622185 Se\n0.841454 0.467073 0.114625 Se\n0.744991 0.786683 0.036664 Se\n0.083993 0.307670 0.138627 Se\n0.450015 0.085605 0.269853 Se\n0.341454 0.532927 0.385375 Se\n",
"nsites": 92,
"nelements": 3,
"elements": [
"K",
"In",
"Se"
],
"chemical_system": "In-K-Se",
"density": 2.9361654570848614,
"density_atomic": 0.028854122025304085,
"volume": 3188.452586404089,
"volume_molar": 20.870989436860313,
"formula_full": "K48 In8 Se36",
"formula_reduced": "K12In2Se9",
"formula_anonymous": "A2B9C12",
"energy": -316.99489538,
"energy_per_atom": -3.4455966889130436,
"energy_above_hull": null,
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"energy_uncorrected": -300.00289538,
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"updated_at": "2021-11-28T01:35:15.923000Z",
"spacegroup": 14
},
{
"id": "mp-645663",
"created_at": "2022-09-04T14:47:16.478368Z",
"structure_string": "Te4 Mo6 Se14 Br20\n1.0\n10.652647 0.000000 0.000000\n2.666369 11.197503 0.000000\n1.017153 0.981374 12.784158\nTe Mo Se Br\n4 6 14 20\ndirect\n0.155860 0.677052 0.788621 Te\n0.844140 0.322948 0.211379 Te\n0.869648 0.450099 0.631172 Te\n0.130352 0.549901 0.368828 Te\n0.209093 0.908081 0.777867 Mo\n0.790907 0.091919 0.222133 Mo\n0.395654 0.993269 0.648874 Mo\n0.604346 0.006731 0.351126 Mo\n0.395490 0.993979 0.865740 Mo\n0.604510 0.006021 0.134260 Mo\n0.848394 0.922417 0.364687 Se\n0.380894 0.183824 0.742238 Se\n0.619106 0.816176 0.257762 Se\n0.770278 0.112787 0.426220 Se\n0.151606 0.077583 0.635313 Se\n0.442047 0.807948 0.769950 Se\n0.151587 0.080018 0.898185 Se\n0.228914 0.889678 0.980292 Se\n0.229722 0.887213 0.573780 Se\n0.557953 0.192052 0.230050 Se\n0.416961 0.950344 0.259930 Se\n0.771086 0.110322 0.019708 Se\n0.583039 0.049656 0.740070 Se\n0.848413 0.919982 0.101815 Se\n0.764642 0.578418 0.783489 Br\n0.419724 0.138565 0.472026 Br\n0.579557 0.860135 0.984572 Br\n0.978566 0.657478 0.548551 Br\n0.959697 0.895741 0.788361 Br\n0.675147 0.521040 0.516236 Br\n0.094780 0.324411 0.754854 Br\n0.626645 0.480476 0.207854 Br\n0.420443 0.139865 0.015428 Br\n0.905220 0.675589 0.245146 Br\n0.324853 0.478960 0.483764 Br\n0.040303 0.104259 0.211639 Br\n0.235358 0.421582 0.216511 Br\n0.021434 0.342522 0.451449 Br\n0.221803 0.735727 0.301163 Br\n0.904129 0.369057 0.020343 Br\n0.778197 0.264273 0.698837 Br\n0.095871 0.630943 0.979657 Br\n0.580276 0.861435 0.527974 Br\n0.373355 0.519524 0.792146 Br\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Te",
"Mo",
"Se",
"Br"
],
"chemical_system": "Br-Mo-Se-Te",
"density": 4.126549245244622,
"density_atomic": 0.028853720704435346,
"volume": 1524.9333162511825,
"volume_molar": 20.871279727450496,
"formula_full": "Te4 Mo6 Se14 Br20",
"formula_reduced": "Te2Mo3Se7Br10",
"formula_anonymous": "A2B3C7D10",
"energy": -198.20595883000004,
"energy_per_atom": -4.504680882500001,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:37:57.498000Z",
"spacegroup": 2
},
{
"id": "mp-1110642",
"created_at": "2022-09-04T14:41:58.396860Z",
"structure_string": "Cs2 Na1 Ga1 Br6\n1.0\n0.000000 5.575277 5.575277\n5.575277 0.000000 5.575277\n5.575277 5.575277 0.000000\nCs Na Ga Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Ga\n0.768041 0.231959 0.231959 Br\n0.231959 0.231959 0.768041 Br\n0.231959 0.768041 0.768041 Br\n0.231959 0.768041 0.231959 Br\n0.768041 0.231959 0.768041 Br\n0.768041 0.768041 0.231959 Br\n",
"nsites": 10,
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"elements": [
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"Na",
"Ga",
"Br"
],
"chemical_system": "Br-Cs-Ga-Na",
"density": 4.014547976134524,
"density_atomic": 0.028851650031495295,
"volume": 346.6006273153775,
"volume_molar": 20.87277765197504,
"formula_full": "Cs2 Na1 Ga1 Br6",
"formula_reduced": "Cs2NaGaBr6",
"formula_anonymous": "ABC2D6",
"energy": -32.68987886,
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"updated_at": "2021-11-28T01:35:33.058000Z",
"spacegroup": 225
},
{
"id": "mp-1022",
"created_at": "2022-09-04T14:45:12.707174Z",
"structure_string": "K2 S1\n1.0\n0.000000 3.732296 3.732296\n3.732296 0.000000 3.732296\n3.732296 3.732296 0.000000\nK S\n2 1\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 K\n0.000000 0.000000 0.000000 S\n",
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{
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"structure_string": "La10 Al5 I8\n1.0\n2.202328 9.994497 0.000000\n-2.202328 9.994497 0.000000\n0.000000 1.925565 18.110347\nLa Al I\n10 5 8\ndirect\n0.871525 0.871525 0.324523 La\n0.128475 0.128475 0.675477 La\n0.537203 0.537203 0.389564 La\n0.462797 0.462797 0.610436 La\n0.515556 0.515556 0.111505 La\n0.484444 0.484444 0.888495 La\n0.789187 0.789187 0.566905 La\n0.210813 0.210813 0.433095 La\n0.852576 0.852576 0.044324 La\n0.147424 0.147424 0.955676 La\n0.939022 0.939022 0.481180 Al\n0.060978 0.060978 0.518820 Al\n0.627918 0.627918 0.546616 Al\n0.372082 0.372082 0.453384 Al\n0.000000 0.000000 0.000000 Al\n0.353984 0.353984 0.180005 I\n0.646016 0.646016 0.819995 I\n0.969603 0.969603 0.749642 I\n0.030397 0.030397 0.250358 I\n0.703720 0.703720 0.301074 I\n0.296280 0.296280 0.698926 I\n0.682189 0.682189 0.080797 I\n0.317811 0.317811 0.919203 I\n",
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}