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{
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{
"id": "mp-864755",
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"structure_string": "Li1 Ac1 Te2\n1.0\n0.000000 3.961056 3.961056\n3.961056 0.000000 3.961056\n3.961056 3.961056 0.000000\nLi Ac Te\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Ac\n0.750000 0.750000 0.750000 Te\n0.250000 0.250000 0.250000 Te\n",
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"volume": 124.29765711558653,
"volume_molar": 18.713449682206942,
"formula_full": "Li1 Ac1 Te2",
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{
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"structure_string": "Li2 Ac1 Tl1\n1.0\n0.000000 3.680228 3.680228\n3.680228 0.000000 3.680228\n3.680228 3.680228 0.000000\nLi Ac Tl\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Li\n0.250000 0.250000 0.250000 Li\n0.500000 0.500000 0.500000 Ac\n0.000000 0.000000 0.000000 Tl\n",
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"formula_full": "Li2 Ac1 Tl1",
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"updated_at": "2021-11-28T01:35:21.401000Z",
"spacegroup": 225
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{
"id": "mp-862549",
"created_at": "2022-09-04T14:42:06.532378Z",
"structure_string": "Li1 Ac1 Tl2\n1.0\n0.000000 3.910509 3.910509\n3.910509 0.000000 3.910509\n3.910509 3.910509 0.000000\nLi Ac Tl\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Ac\n0.250000 0.250000 0.250000 Tl\n0.750000 0.750000 0.750000 Tl\n",
"nsites": 4,
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"elements": [
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"density_atomic": 0.03344491730109062,
"volume": 119.59963793570398,
"volume_molar": 18.00614636234613,
"formula_full": "Li1 Ac1 Tl2",
"formula_reduced": "LiAcTl2",
"formula_anonymous": "ABC2",
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"band_gap": 0.0,
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"total_magnetization": 7.15e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:32.759000Z",
"spacegroup": 225
},
{
"id": "mp-1185293",
"created_at": "2022-09-04T14:47:58.525299Z",
"structure_string": "Li1 Ac2 Tl1\n1.0\n0.000000 4.099768 4.099768\n4.099768 0.000000 4.099768\n4.099768 4.099768 0.000000\nLi Ac Tl\n1 2 1\ndirect\n0.500000 0.500000 0.500000 Li\n0.750000 0.750000 0.750000 Ac\n0.250000 0.250000 0.250000 Ac\n0.000000 0.000000 0.000000 Tl\n",
"nsites": 4,
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"elements": [
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"Ac",
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],
"chemical_system": "Ac-Li-Tl",
"density": 8.016312585140948,
"density_atomic": 0.02902365825541692,
"volume": 137.81860180404541,
"volume_molar": 20.749075485258782,
"formula_full": "Li1 Ac2 Tl1",
"formula_reduced": "LiAc2Tl",
"formula_anonymous": "ABC2",
"energy": -13.19422121,
"energy_per_atom": -3.2985553025,
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"energy_uncorrected": -13.19422121,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 6.8e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:22.210000Z",
"spacegroup": 225
},
{
"id": "mp-1183123",
"created_at": "2022-09-04T14:39:45.113380Z",
"structure_string": "Ac6 Lu2\n1.0\n3.909695 -6.771791 0.000000\n3.909695 6.771791 0.000000\n0.000000 0.000000 6.307252\nAc Lu\n6 2\ndirect\n0.829730 0.170270 0.750000 Ac\n0.340541 0.170270 0.750000 Ac\n0.829730 0.659459 0.750000 Ac\n0.170270 0.829730 0.250000 Ac\n0.659459 0.829730 0.250000 Ac\n0.170270 0.340541 0.250000 Ac\n0.666667 0.333333 0.250000 Lu\n0.333333 0.666667 0.750000 Lu\n",
"nsites": 8,
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"elements": [
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"Lu"
],
"chemical_system": "Ac-Lu",
"density": 8.51176277571563,
"density_atomic": 0.023953742875041612,
"volume": 333.977034058236,
"volume_molar": 25.14070887132514,
"formula_full": "Ac6 Lu2",
"formula_reduced": "Ac3Lu",
"formula_anonymous": "AB3",
"energy": -33.16643966,
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"energy_uncorrected": -33.16643966,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:35.943000Z",
"spacegroup": 194
},
{
"id": "mp-1183087",
"created_at": "2022-09-04T14:46:36.080016Z",
"structure_string": "Ac3 Lu1\n1.0\n-2.733848 2.733848 5.477453\n2.733848 -2.733848 5.477453\n2.733848 2.733848 -5.477453\nAc Lu\n3 1\ndirect\n0.750000 0.250000 0.500000 Ac\n0.250000 0.750000 0.500000 Ac\n0.500000 0.500000 0.000000 Ac\n0.000000 0.000000 0.000000 Lu\n",
"nsites": 4,
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"elements": [
"Ac",
"Lu"
],
"chemical_system": "Ac-Lu",
"density": 8.679980294323821,
"density_atomic": 0.024427139431547423,
"volume": 163.75228917856984,
"volume_molar": 24.65348338013931,
"formula_full": "Ac3 Lu1",
"formula_reduced": "Ac3Lu",
"formula_anonymous": "AB3",
"energy": -16.58706464,
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"energy_uncorrected": -16.58706464,
"band_gap": 0.0,
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"total_magnetization": 0.0037885,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:38.076000Z",
"spacegroup": 139
},
{
"id": "mp-984785",
"created_at": "2022-09-04T14:48:18.357793Z",
"structure_string": "Ac1 Mg3\n1.0\n0.000000 3.858436 3.858436\n3.858436 0.000000 3.858436\n3.858436 3.858436 0.000000\nAc Mg\n1 3\ndirect\n0.000000 0.000000 0.000000 Ac\n0.500000 0.500000 0.500000 Mg\n0.750000 0.750000 0.750000 Mg\n0.250000 0.250000 0.250000 Mg\n",
"nsites": 4,
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"elements": [
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"Mg"
],
"chemical_system": "Ac-Mg",
"density": 4.334942946952528,
"density_atomic": 0.0348173804206377,
"volume": 114.88515079753199,
"volume_molar": 17.2963637334141,
"formula_full": "Ac1 Mg3",
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"formula_anonymous": "AB3",
"energy": -9.13877657,
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"band_gap": 0.0,
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"total_magnetization": 0.0015491,
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"updated_at": "2021-11-28T01:38:59.226000Z",
"spacegroup": 225
},
{
"id": "mp-864996",
"created_at": "2022-09-04T14:41:23.351807Z",
"structure_string": "Ac1 Mg5\n1.0\n3.081931 -5.338060 0.000000\n3.081931 5.338060 0.000000\n0.000000 0.000000 5.001778\nAc Mg\n1 5\ndirect\n0.000000 0.000000 0.500000 Ac\n0.000000 0.512630 0.000000 Mg\n0.333333 0.666667 0.500000 Mg\n0.512630 0.000000 0.000000 Mg\n0.666667 0.333333 0.500000 Mg\n0.487370 0.487370 0.000000 Mg\n",
"nsites": 6,
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"elements": [
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"Mg"
],
"chemical_system": "Ac-Mg",
"density": 3.5165942645134938,
"density_atomic": 0.03645780187480508,
"volume": 164.57382758850375,
"volume_molar": 16.51811258583235,
"formula_full": "Ac1 Mg5",
"formula_reduced": "AcMg5",
"formula_anonymous": "AB5",
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"band_gap": 0.0,
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"total_magnetization": 0.0250716,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:14.846000Z",
"spacegroup": 189
},
{
"id": "mp-1183085",
"created_at": "2022-09-04T14:45:09.345853Z",
"structure_string": "Ac4 Mg2\n1.0\n2.045923 -9.364848 0.000000\n2.045923 9.364848 0.000000\n0.000000 0.000000 6.074561\nAc Mg\n4 2\ndirect\n0.227908 0.772092 0.250000 Ac\n0.916686 0.083314 0.250000 Ac\n0.772092 0.227908 0.750000 Ac\n0.083314 0.916686 0.750000 Ac\n0.570510 0.429490 0.250000 Mg\n0.429490 0.570510 0.750000 Mg\n",
"nsites": 6,
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"elements": [
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],
"chemical_system": "Ac-Mg",
"density": 6.824158468278523,
"density_atomic": 0.0257760484703617,
"volume": 232.77423639620451,
"volume_molar": 23.363320281324313,
"formula_full": "Ac4 Mg2",
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"energy": -19.78691591,
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"band_gap": 0.0,
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"total_magnetization": 0.0058764,
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"updated_at": "2021-11-28T01:36:54.342000Z",
"spacegroup": 63
},
{
"id": "mp-1184231",
"created_at": "2022-09-04T14:40:04.147386Z",
"structure_string": "Ac1 Mg149\n1.0\n13.896770 -8.023307 -0.000000\n-0.000000 16.046615 0.000000\n-0.000000 -0.000000 15.668224\nAc Mg\n1 149\ndirect\n0.000000 0.000000 0.000000 Ac\n0.600290 0.200581 0.000000 Mg\n0.402247 0.201124 0.000000 Mg\n0.798876 0.201124 0.000000 Mg\n0.207400 0.211611 0.000000 Mg\n0.004211 0.211612 0.000000 Mg\n0.600290 0.399710 0.000000 Mg\n0.799419 0.399710 0.000000 Mg\n0.401636 0.402042 0.000000 Mg\n0.000405 0.402042 0.000000 Mg\n0.202482 0.404963 0.000000 Mg\n0.798876 0.597752 0.000000 Mg\n0.597958 0.598363 0.000000 Mg\n0.000405 0.598363 0.000000 Mg\n0.399440 0.600560 0.000000 Mg\n0.201119 0.600560 0.000000 Mg\n0.004211 0.792600 0.000000 Mg\n0.788388 0.792601 0.000000 Mg\n0.595037 0.797518 0.000000 Mg\n0.202482 0.797519 0.000000 Mg\n0.399440 0.798881 0.000000 Mg\n0.788388 0.995789 0.000000 Mg\n0.207400 0.995789 0.000000 Mg\n0.401636 0.999594 0.000000 Mg\n0.597958 0.999595 0.000000 Mg\n0.868990 0.131009 0.163957 Mg\n0.262020 0.131010 0.163957 Mg\n0.868990 0.737981 0.163957 Mg\n0.666667 0.333333 0.166043 Mg\n0.667571 0.132883 0.166455 Mg\n0.465311 0.132883 0.166455 Mg\n0.867117 0.332429 0.166455 Mg\n0.465311 0.332429 0.166455 Mg\n0.667571 0.534689 0.166455 Mg\n0.867117 0.534689 0.166455 Mg\n0.267299 0.534599 0.167471 Mg\n0.465400 0.732700 0.167471 Mg\n0.267299 0.732700 0.167471 Mg\n0.066870 0.533435 0.167700 Mg\n0.466565 0.533435 0.167700 Mg\n0.466565 0.933130 0.167700 Mg\n0.268688 0.337026 0.168264 Mg\n0.068339 0.337027 0.168264 Mg\n0.662973 0.731312 0.168264 Mg\n0.068339 0.731312 0.168264 Mg\n0.268688 0.931661 0.168264 Mg\n0.662973 0.931661 0.168264 Mg\n0.070210 0.140419 0.174783 Mg\n0.859581 0.929790 0.174783 Mg\n0.070210 0.929790 0.174783 Mg\n0.399720 0.199860 0.332542 Mg\n0.800140 0.199860 0.332542 Mg\n0.800140 0.600280 0.332542 Mg\n0.600036 0.200071 0.332773 Mg\n0.799928 0.399964 0.332773 Mg\n0.600036 0.399964 0.332773 Mg\n0.199927 0.599963 0.333777 Mg\n0.400036 0.599963 0.333777 Mg\n0.400036 0.800073 0.333777 Mg\n0.400728 0.000231 0.333927 Mg\n0.599503 0.000231 0.333927 Mg\n0.999769 0.400497 0.333927 Mg\n0.400728 0.400497 0.333927 Mg\n0.599503 0.599272 0.333927 Mg\n0.999769 0.599272 0.333927 Mg\n0.200162 0.400323 0.334208 Mg\n0.599677 0.799838 0.334208 Mg\n0.200162 0.799838 0.334208 Mg\n0.000000 0.000000 0.334788 Mg\n0.201603 0.000461 0.334808 Mg\n0.798857 0.000461 0.334808 Mg\n0.999539 0.201143 0.334808 Mg\n0.201603 0.201144 0.334808 Mg\n0.798857 0.798397 0.334808 Mg\n0.999539 0.798397 0.334808 Mg\n0.066779 0.133558 0.500000 Mg\n0.267455 0.133727 0.500000 Mg\n0.866273 0.133728 0.500000 Mg\n0.667230 0.134316 0.500000 Mg\n0.467085 0.134316 0.500000 Mg\n0.467085 0.332770 0.500000 Mg\n0.865684 0.332770 0.500000 Mg\n0.666667 0.333333 0.500000 Mg\n0.067098 0.334001 0.500000 Mg\n0.266904 0.334002 0.500000 Mg\n0.865684 0.532915 0.500000 Mg\n0.667230 0.532915 0.500000 Mg\n0.066216 0.533108 0.500000 Mg\n0.466891 0.533108 0.500000 Mg\n0.266845 0.533690 0.500000 Mg\n0.866273 0.732545 0.500000 Mg\n0.067098 0.733096 0.500000 Mg\n0.665999 0.733096 0.500000 Mg\n0.466310 0.733155 0.500000 Mg\n0.266845 0.733155 0.500000 Mg\n0.266904 0.932902 0.500000 Mg\n0.665999 0.932902 0.500000 Mg\n0.866442 0.933221 0.500000 Mg\n0.066779 0.933221 0.500000 Mg\n0.466891 0.933784 0.500000 Mg\n0.201603 0.000461 0.665192 Mg\n0.798857 0.000461 0.665192 Mg\n0.999539 0.201143 0.665192 Mg\n0.201603 0.201144 0.665192 Mg\n0.798857 0.798397 0.665192 Mg\n0.999539 0.798397 0.665192 Mg\n0.000000 0.000000 0.665212 Mg\n0.200162 0.400323 0.665792 Mg\n0.599677 0.799838 0.665792 Mg\n0.200162 0.799838 0.665792 Mg\n0.400728 0.000231 0.666073 Mg\n0.599503 0.000231 0.666073 Mg\n0.999769 0.400497 0.666073 Mg\n0.400728 0.400497 0.666073 Mg\n0.599503 0.599272 0.666073 Mg\n0.999769 0.599272 0.666073 Mg\n0.199927 0.599963 0.666223 Mg\n0.400036 0.599963 0.666223 Mg\n0.400036 0.800073 0.666223 Mg\n0.600036 0.200071 0.667226 Mg\n0.799928 0.399964 0.667226 Mg\n0.600036 0.399964 0.667226 Mg\n0.399720 0.199860 0.667458 Mg\n0.800140 0.199860 0.667458 Mg\n0.800140 0.600280 0.667458 Mg\n0.070210 0.140419 0.825217 Mg\n0.859581 0.929790 0.825217 Mg\n0.070210 0.929790 0.825217 Mg\n0.268688 0.337026 0.831736 Mg\n0.068339 0.337027 0.831736 Mg\n0.662973 0.731312 0.831736 Mg\n0.068339 0.731312 0.831736 Mg\n0.268688 0.931661 0.831736 Mg\n0.662973 0.931661 0.831736 Mg\n0.066870 0.533435 0.832300 Mg\n0.466565 0.533435 0.832300 Mg\n0.466565 0.933130 0.832300 Mg\n0.267299 0.534599 0.832529 Mg\n0.465400 0.732700 0.832529 Mg\n0.267299 0.732700 0.832529 Mg\n0.667571 0.132883 0.833544 Mg\n0.465311 0.132883 0.833544 Mg\n0.867117 0.332429 0.833544 Mg\n0.465311 0.332429 0.833544 Mg\n0.667571 0.534689 0.833544 Mg\n0.867117 0.534689 0.833544 Mg\n0.666667 0.333333 0.833957 Mg\n0.868990 0.131009 0.836044 Mg\n0.262020 0.131010 0.836044 Mg\n0.868990 0.737981 0.836044 Mg\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Ac",
"Mg"
],
"chemical_system": "Ac-Mg",
"density": 1.8290151687887972,
"density_atomic": 0.042931314345512415,
"volume": 3493.9531269132785,
"volume_molar": 14.027385026075939,
"formula_full": "Ac1 Mg149",
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"energy": -245.56432011,
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"energy_uncorrected": -245.56432011,
"band_gap": 0.2185000000000001,
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"updated_at": "2021-11-28T01:34:46.827000Z",
"spacegroup": 187
},
{
"id": "mp-985286",
"created_at": "2022-09-04T14:41:23.027064Z",
"structure_string": "Ac2 Mg1\n1.0\n-2.052366 2.052366 6.877906\n2.052366 -2.052366 6.877906\n2.052366 2.052366 -6.877906\nAc Mg\n2 1\ndirect\n0.848184 0.848184 0.000000 Ac\n0.151816 0.151816 0.000000 Ac\n0.500000 0.500000 0.000000 Mg\n",
"nsites": 3,
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"elements": [
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"chemical_system": "Ac-Mg",
"density": 6.853748567063939,
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"volume": 115.88463312863506,
"volume_molar": 23.262452420719985,
"formula_full": "Ac2 Mg1",
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"energy": -9.89381623,
"energy_per_atom": -3.2979387433333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -9.89381623,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0053445,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:14.016000Z",
"spacegroup": 139
},
{
"id": "mp-1183237",
"created_at": "2022-09-04T14:42:02.038306Z",
"structure_string": "Ac2 Mg6\n1.0\n3.587304 -6.213393 0.000000\n3.587304 6.213393 0.000000\n0.000000 0.000000 5.329328\nAc Mg\n2 6\ndirect\n0.666667 0.333333 0.250000 Ac\n0.333333 0.666667 0.750000 Ac\n0.153605 0.307211 0.250000 Mg\n0.153605 0.846395 0.250000 Mg\n0.692789 0.846395 0.250000 Mg\n0.307211 0.153605 0.750000 Mg\n0.846395 0.153605 0.750000 Mg\n0.846395 0.692789 0.750000 Mg\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Ac",
"Mg"
],
"chemical_system": "Ac-Mg",
"density": 4.1925459274317305,
"density_atomic": 0.03367367651032303,
"volume": 237.57429627701958,
"volume_molar": 17.88382316422695,
"formula_full": "Ac2 Mg6",
"formula_reduced": "AcMg3",
"formula_anonymous": "AB3",
"energy": -18.13980523,
"energy_per_atom": -2.26747565375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -18.13980523,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0120281,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:27.561000Z",
"spacegroup": 194
}
]
}