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{
"id": "mp-11107",
"created_at": "2022-09-04T14:41:15.966599Z",
"structure_string": "Ac2 O3\n1.0\n2.050283 -3.551194 0.000000\n2.050283 3.551194 0.000000\n0.000000 0.000000 6.378450\nAc O\n2 3\ndirect\n0.666667 0.333333 0.753360 Ac\n0.333333 0.666667 0.246640 Ac\n0.666667 0.333333 0.356273 O\n0.333333 0.666667 0.643727 O\n0.000000 0.000000 0.000000 O\n",
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"formula_full": "Ac2 O3",
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{
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"structure_string": "Ac6 Np2\n1.0\n3.891116 -6.739610 0.000000\n3.891116 6.739610 0.000000\n0.000000 0.000000 6.174148\nAc Np\n6 2\ndirect\n0.829183 0.170817 0.750000 Ac\n0.341634 0.170817 0.750000 Ac\n0.829183 0.658366 0.750000 Ac\n0.170817 0.829183 0.250000 Ac\n0.658366 0.829183 0.250000 Ac\n0.170817 0.341634 0.250000 Ac\n0.666667 0.333333 0.250000 Np\n0.333333 0.666667 0.750000 Np\n",
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"updated_at": "2021-11-28T01:35:56.063000Z",
"spacegroup": 194
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{
"id": "mp-985554",
"created_at": "2022-09-04T14:45:24.396200Z",
"structure_string": "Ac6 Nd2\n1.0\n3.942543 -6.828684 0.000000\n3.942543 6.828684 0.000000\n0.000000 0.000000 6.351256\nAc Nd\n6 2\ndirect\n0.831754 0.168246 0.750000 Ac\n0.336491 0.168246 0.750000 Ac\n0.831754 0.663509 0.750000 Ac\n0.168246 0.831754 0.250000 Ac\n0.663509 0.831754 0.250000 Ac\n0.168246 0.336491 0.250000 Ac\n0.666667 0.333333 0.250000 Nd\n0.333333 0.666667 0.750000 Nd\n",
"nsites": 8,
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"elements": [
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"density": 8.014147796707542,
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"volume": 341.9818588726546,
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"formula_full": "Ac6 Nd2",
"formula_reduced": "Ac3Nd",
"formula_anonymous": "AB3",
"energy": -33.90167802,
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"updated_at": "2021-11-28T01:36:54.373000Z",
"spacegroup": 194
},
{
"id": "mp-1183235",
"created_at": "2022-09-04T14:42:03.855144Z",
"structure_string": "Ac1 Nd3\n1.0\n-2.654707 2.654707 5.311125\n2.654707 -2.654707 5.311125\n2.654707 2.654707 -5.311125\nAc Nd\n1 3\ndirect\n0.000000 0.000000 0.000000 Ac\n0.750000 0.250000 0.500000 Nd\n0.250000 0.750000 0.500000 Nd\n0.500000 0.500000 0.000000 Nd\n",
"nsites": 4,
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"elements": [
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"chemical_system": "Ac-Nd",
"density": 7.316998961384295,
"density_atomic": 0.026716544566354885,
"volume": 149.7199606058841,
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"formula_full": "Ac1 Nd3",
"formula_reduced": "AcNd3",
"formula_anonymous": "AB3",
"energy": -18.28049302,
"energy_per_atom": -4.570123255,
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"updated_at": "2021-11-28T01:35:37.936000Z",
"spacegroup": 139
},
{
"id": "mp-1183259",
"created_at": "2022-09-04T14:45:09.041089Z",
"structure_string": "Ac2 Nd6\n1.0\n3.754035 -6.502180 0.000000\n3.754035 6.502180 0.000000\n0.000000 0.000000 6.183281\nAc Nd\n2 6\ndirect\n0.333333 0.666667 0.750000 Ac\n0.666667 0.333333 0.250000 Ac\n0.162973 0.325946 0.250000 Nd\n0.674054 0.837027 0.250000 Nd\n0.162973 0.837027 0.250000 Nd\n0.837027 0.674054 0.750000 Nd\n0.325946 0.162973 0.750000 Nd\n0.837027 0.162973 0.750000 Nd\n",
"nsites": 8,
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"density": 7.258324973686529,
"density_atomic": 0.026502308345263965,
"volume": 301.86049817919434,
"volume_molar": 22.723080123985397,
"formula_full": "Ac2 Nd6",
"formula_reduced": "AcNd3",
"formula_anonymous": "AB3",
"energy": -36.45820624,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:36:47.630000Z",
"spacegroup": 194
},
{
"id": "mp-1183104",
"created_at": "2022-09-04T14:44:10.148228Z",
"structure_string": "Ac3 Nb1\n1.0\n-2.588225 2.588225 5.318886\n2.588225 -2.588225 5.318886\n2.588225 2.588225 -5.318886\nAc Nb\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 Nb\n",
"nsites": 4,
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"elements": [
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],
"chemical_system": "Ac-Nb",
"density": 9.016807444368908,
"density_atomic": 0.02806566016658011,
"volume": 142.5229257483528,
"volume_molar": 21.457328009590224,
"formula_full": "Ac3 Nb1",
"formula_reduced": "Ac3Nb",
"formula_anonymous": "AB3",
"energy": -20.23761463,
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"energy_above_hull": null,
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"energy_uncorrected": -20.23761463,
"band_gap": 0.0,
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"total_magnetization": 0.032822,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:31.170000Z",
"spacegroup": 139
},
{
"id": "mp-1183255",
"created_at": "2022-09-04T14:48:29.487429Z",
"structure_string": "Ac1 Nb3\n1.0\n0.000000 3.530960 3.530960\n3.530960 0.000000 3.530960\n3.530960 3.530960 0.000000\nAc Nb\n1 3\ndirect\n0.000000 0.000000 0.000000 Ac\n0.250000 0.250000 0.250000 Nb\n0.750000 0.750000 0.750000 Nb\n0.500000 0.500000 0.500000 Nb\n",
"nsites": 4,
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"elements": [
"Ac",
"Nb"
],
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"density": 9.5378414615304,
"density_atomic": 0.045430927409826426,
"volume": 88.04574830525746,
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"formula_full": "Ac1 Nb3",
"formula_reduced": "AcNb3",
"formula_anonymous": "AB3",
"energy": -32.08451466,
"energy_per_atom": -8.021128665,
"energy_above_hull": null,
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"energy_uncorrected": -32.08451466,
"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:39:23.118000Z",
"spacegroup": 225
},
{
"id": "mp-866056",
"created_at": "2022-09-04T14:44:29.696429Z",
"structure_string": "Ac2 N2\n1.0\n2.127663 -3.685220 0.000000\n2.127663 3.685220 0.000000\n0.000000 0.000000 6.446321\nAc N\n2 2\ndirect\n0.666667 0.333333 0.489748 Ac\n0.333333 0.666667 0.989748 Ac\n0.666667 0.333333 0.885239 N\n0.333333 0.666667 0.385239 N\n",
"nsites": 4,
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"elements": [
"Ac",
"N"
],
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"density": 7.917717916073255,
"density_atomic": 0.03956870228507735,
"volume": 101.08999711897377,
"volume_molar": 15.219454801961364,
"formula_full": "Ac2 N2",
"formula_reduced": "AcN",
"formula_anonymous": "AB",
"energy": -29.96599841,
"energy_per_atom": -7.4914996025,
"energy_above_hull": null,
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"energy_uncorrected": -29.24399841,
"band_gap": 0.0517000000000003,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:40.387000Z",
"spacegroup": 186
},
{
"id": "mp-1183097",
"created_at": "2022-09-04T14:42:52.875649Z",
"structure_string": "Ac3 Mo1\n1.0\n-2.523833 2.523833 5.399844\n2.523833 -2.523833 5.399844\n2.523833 2.523833 -5.399844\nAc Mo\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 Mo\n",
"nsites": 4,
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"elements": [
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],
"chemical_system": "Ac-Mo",
"density": 9.377220856369709,
"density_atomic": 0.029073516078040144,
"volume": 137.582258343403,
"volume_molar": 20.713493145566435,
"formula_full": "Ac3 Mo1",
"formula_reduced": "Ac3Mo",
"formula_anonymous": "AB3",
"energy": -20.44249339,
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"energy_uncorrected": -20.44249339,
"band_gap": 0.0,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:36:02.871000Z",
"spacegroup": 139
},
{
"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": [
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],
"chemical_system": "Ac-Mg",
"density": 1.8290151687887972,
"density_atomic": 0.042931314345512415,
"volume": 3493.9531269132785,
"volume_molar": 14.027385026075939,
"formula_full": "Ac1 Mg149",
"formula_reduced": "AcMg149",
"formula_anonymous": "AB149",
"energy": -245.56432011,
"energy_per_atom": -1.6370954674,
"energy_above_hull": null,
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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-1183089",
"created_at": "2022-09-04T14:44:19.313932Z",
"structure_string": "Ac4 Mg2\n1.0\n2.036575 7.280329 0.000000\n-2.036575 7.280329 0.000000\n0.000000 2.276016 7.840958\nAc Mg\n4 2\ndirect\n0.851343 0.851343 0.570096 Ac\n0.148657 0.148657 0.429904 Ac\n0.843076 0.843076 0.082161 Ac\n0.156924 0.156924 0.917839 Ac\n0.496994 0.496994 0.762259 Mg\n0.503006 0.503006 0.237741 Mg\n",
"nsites": 6,
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"elements": [
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"density": 6.831773774460174,
"density_atomic": 0.025804812823089926,
"volume": 232.51476540962355,
"volume_molar": 23.337277434585534,
"formula_full": "Ac4 Mg2",
"formula_reduced": "Ac2Mg",
"formula_anonymous": "AB2",
"energy": -19.86414497,
"energy_per_atom": -3.3106908283333336,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -19.86414497,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0585675,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:37.121000Z",
"spacegroup": 12
},
{
"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,
"nelements": 2,
"elements": [
"Ac",
"Mg"
],
"chemical_system": "Ac-Mg",
"density": 6.824158468278523,
"density_atomic": 0.0257760484703617,
"volume": 232.77423639620451,
"volume_molar": 23.363320281324313,
"formula_full": "Ac4 Mg2",
"formula_reduced": "Ac2Mg",
"formula_anonymous": "AB2",
"energy": -19.78691591,
"energy_per_atom": -3.2978193183333335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -19.78691591,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0058764,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:54.342000Z",
"spacegroup": 63
}
]
}