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{
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"results": [
{
"id": "mp-775311",
"created_at": "2022-09-04T14:46:17.530533Z",
"structure_string": "Li4 Cu4 Sb4 O16\n1.0\n6.157304 0.000000 0.000000\n0.000000 6.157304 0.000000\n0.000000 0.000000 8.454024\nLi Cu Sb O\n4 4 4 16\ndirect\n0.500000 0.711320 0.000000 Li\n0.500000 0.288680 0.500000 Li\n0.711320 0.500000 0.250000 Li\n0.288680 0.500000 0.750000 Li\n0.749429 0.749429 0.625000 Cu\n0.749429 0.250571 0.875000 Cu\n0.250571 0.749429 0.375000 Cu\n0.250571 0.250571 0.125000 Cu\n0.726831 0.000000 0.250000 Sb\n0.000000 0.726831 0.000000 Sb\n0.000000 0.273169 0.500000 Sb\n0.273169 0.000000 0.750000 Sb\n0.516920 0.761227 0.255288 O\n0.516920 0.238773 0.244712 O\n0.761227 0.516920 0.994712 O\n0.761227 0.483080 0.505288 O\n0.764599 0.971381 0.010379 O\n0.764599 0.028619 0.489621 O\n0.971381 0.764599 0.239621 O\n0.971381 0.235401 0.260379 O\n0.028619 0.764599 0.760379 O\n0.028619 0.235401 0.739621 O\n0.235401 0.028619 0.510379 O\n0.235401 0.971381 0.989621 O\n0.238773 0.516920 0.005288 O\n0.238773 0.483080 0.494712 O\n0.483080 0.761227 0.744712 O\n0.483080 0.238773 0.755288 O\n",
"nsites": 28,
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],
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"volume": 320.51227650173007,
"volume_molar": 6.893464444290926,
"formula_full": "Li4 Cu4 Sb4 O16",
"formula_reduced": "LiCuSbO4",
"formula_anonymous": "ABCD4",
"energy": -166.52887073,
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"spacegroup": 95
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{
"id": "mp-18952",
"created_at": "2022-09-04T14:46:17.548117Z",
"structure_string": "Ca8 Mn4 O14\n1.0\n5.422121 0.000160 0.000002\n2.711239 6.167016 0.000001\n0.000004 0.000000 10.101071\nCa Mn O\n8 4 14\ndirect\n0.054666 0.304400 0.125158 Ca\n0.858994 0.695614 0.374822 Ca\n0.445335 0.695600 0.625158 Ca\n0.641005 0.304386 0.874822 Ca\n0.359036 0.695604 0.125167 Ca\n0.554632 0.304393 0.374830 Ca\n0.140965 0.304396 0.625166 Ca\n0.945366 0.695607 0.874830 Ca\n0.232298 0.000006 0.375334 Mn\n0.267703 0.999995 0.875326 Mn\n0.732297 0.000001 0.124698 Mn\n0.767703 0.000000 0.624694 Mn\n0.499984 0.000001 0.500003 O\n0.000017 0.999999 0.000003 O\n0.087357 0.000011 0.693031 O\n0.587405 0.000009 0.806973 O\n0.412644 0.999990 0.193031 O\n0.912593 0.999991 0.306974 O\n0.899755 0.677867 0.120219 O\n0.077509 0.322138 0.379779 O\n0.600246 0.322133 0.620218 O\n0.422491 0.677862 0.879778 O\n0.100262 0.322136 0.879777 O\n0.922470 0.677869 0.620216 O\n0.577531 0.322131 0.120217 O\n0.399738 0.677863 0.379778 O\n",
"nsites": 26,
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"elements": [
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"Mn",
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],
"chemical_system": "Ca-Mn-O",
"density": 3.757901563932251,
"density_atomic": 0.07697811606988,
"volume": 337.7583309053374,
"volume_molar": 7.823185429133076,
"formula_full": "Ca8 Mn4 O14",
"formula_reduced": "Ca4Mn2O7",
"formula_anonymous": "A2B4C7",
"energy": -194.93883009,
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"total_magnetization": 3.9e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:27.446000Z",
"spacegroup": 64
},
{
"id": "mp-8843",
"created_at": "2022-09-04T14:46:21.113242Z",
"structure_string": "Sr4 Si4 Pd4\n1.0\n6.569671 0.000000 0.000000\n0.000000 6.569671 0.000000\n0.000000 0.000000 6.569671\nSr Si Pd\n4 4 4\ndirect\n0.628504 0.371496 0.871496 Sr\n0.371496 0.871496 0.628504 Sr\n0.128504 0.128504 0.128504 Sr\n0.871496 0.628504 0.371496 Sr\n0.163056 0.336944 0.663056 Si\n0.663056 0.163056 0.336944 Si\n0.336944 0.663056 0.163056 Si\n0.836944 0.836944 0.836944 Si\n0.590146 0.909854 0.090146 Pd\n0.090146 0.590146 0.909854 Pd\n0.409854 0.409854 0.409854 Pd\n0.909854 0.090146 0.590146 Pd\n",
"nsites": 12,
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"elements": [
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],
"chemical_system": "Pd-Si-Sr",
"density": 5.2032733697791285,
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"volume": 283.55079137709447,
"volume_molar": 14.229856485685476,
"formula_full": "Sr4 Si4 Pd4",
"formula_reduced": "SrSiPd",
"formula_anonymous": "ABC",
"energy": -57.96219722000001,
"energy_per_atom": -4.830183101666667,
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"updated_at": "2021-11-28T01:37:22.972000Z",
"spacegroup": 198
},
{
"id": "mp-1023480",
"created_at": "2022-09-04T14:46:17.540914Z",
"structure_string": "Mg12 Al2 Ni2\n1.0\n4.859032 0.000000 0.000000\n0.000000 6.040872 0.000000\n0.000000 0.000000 10.467790\nMg Al Ni\n12 2 2\ndirect\n0.000000 0.249994 0.416150 Mg\n0.000000 0.750006 0.416150 Mg\n0.500000 0.741938 0.087732 Mg\n0.500000 0.258062 0.087732 Mg\n0.500000 0.000000 0.331101 Mg\n0.500000 0.500000 0.325686 Mg\n0.000000 0.749994 0.916150 Mg\n0.000000 0.250006 0.916150 Mg\n0.500000 0.241938 0.587732 Mg\n0.500000 0.758062 0.587732 Mg\n0.500000 0.500000 0.831101 Mg\n0.500000 0.000000 0.825686 Mg\n0.000000 0.000000 0.168360 Al\n0.000000 0.500000 0.668360 Al\n0.000000 0.500000 0.167084 Ni\n0.000000 0.000000 0.667084 Ni\n",
"nsites": 16,
"nelements": 3,
"elements": [
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"Al",
"Ni"
],
"chemical_system": "Al-Mg-Ni",
"density": 2.502274550997481,
"density_atomic": 0.052073358478168276,
"volume": 307.25884535962837,
"volume_molar": 11.564725103192218,
"formula_full": "Mg12 Al2 Ni2",
"formula_reduced": "Mg6AlNi",
"formula_anonymous": "ABC6",
"energy": -37.89666708,
"energy_per_atom": -2.3685416925,
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"band_gap": 0.0,
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"total_magnetization": 0.0010376,
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"updated_at": "2021-11-28T01:37:26.856000Z",
"spacegroup": 38
},
{
"id": "mp-1013559",
"created_at": "2022-09-04T14:46:19.693349Z",
"structure_string": "Sr3 As2\n1.0\n5.810000 0.000000 0.000000\n0.000000 5.810000 0.000000\n0.000000 0.000000 5.810000\nSr As\n3 2\ndirect\n0.000000 0.500000 0.500000 Sr\n0.500000 0.000000 0.500000 Sr\n0.500000 0.500000 0.000000 Sr\n0.000000 0.000000 0.000000 As\n0.500000 0.500000 0.500000 As\n",
"nsites": 5,
"nelements": 2,
"elements": [
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"As"
],
"chemical_system": "As-Sr",
"density": 3.4942867112666502,
"density_atomic": 0.02549421283663088,
"volume": 196.12294099999997,
"volume_molar": 23.621599139343502,
"formula_full": "Sr3 As2",
"formula_reduced": "Sr3As2",
"formula_anonymous": "A2B3",
"energy": -17.98717419,
"energy_per_atom": -3.5974348380000003,
"energy_above_hull": null,
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"energy_uncorrected": -17.98717419,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:24.571000Z",
"spacegroup": 221
},
{
"id": "mp-1039198",
"created_at": "2022-09-04T14:46:20.620381Z",
"structure_string": "Mg3 Bi1\n1.0\n-1.643863 2.871973 5.328418\n1.643863 -2.871973 5.328418\n1.643863 2.871973 -5.328418\nMg Bi\n3 1\ndirect\n0.166657 0.500000 0.666657 Mg\n0.247025 0.247963 0.999062 Mg\n0.751099 0.752037 0.999062 Mg\n0.668554 0.000000 0.668554 Bi\n",
"nsites": 4,
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"elements": [
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"Bi"
],
"chemical_system": "Bi-Mg",
"density": 4.651926403454318,
"density_atomic": 0.03975170310185081,
"volume": 100.62461952262274,
"volume_molar": 15.149390567166952,
"formula_full": "Mg3 Bi1",
"formula_reduced": "Mg3Bi",
"formula_anonymous": "AB3",
"energy": -8.69642179,
"energy_per_atom": -2.1741054475,
"energy_above_hull": null,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:37:26.910000Z",
"spacegroup": 44
},
{
"id": "mp-1176272",
"created_at": "2022-09-04T14:46:20.626737Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.181437 0.000000 -2.536657\n0.010691 8.505797 0.021837\n-0.015581 -0.047917 6.528367\nLi Mn Co O\n9 2 5 16\ndirect\n0.622835 0.260524 0.748060 Li\n0.374775 0.739476 0.251940 Li\n0.125225 0.260524 0.748060 Li\n0.500112 0.501239 0.000224 Li\n0.250000 0.000000 0.500000 Li\n0.999888 0.498761 0.999776 Li\n0.877165 0.739476 0.251940 Li\n0.750000 0.000000 0.500000 Li\n0.250000 0.500000 0.500000 Li\n0.000432 0.002434 0.000863 Mn\n0.499568 0.997566 0.999137 Mn\n0.750000 0.500000 0.500000 Co\n0.618379 0.738337 0.744399 Co\n0.373980 0.261663 0.255601 Co\n0.126020 0.738337 0.744399 Co\n0.881621 0.261663 0.255601 Co\n0.637699 0.999225 0.771493 O\n0.402454 0.492620 0.268235 O\n0.133794 0.999225 0.771493 O\n0.511655 0.243638 0.023310 O\n0.261563 0.758044 0.523125 O\n0.005324 0.245357 0.010648 O\n0.865781 0.492620 0.268235 O\n0.752313 0.728835 0.504626 O\n0.634219 0.507380 0.731765 O\n0.366206 0.000775 0.228507 O\n0.097546 0.507380 0.731765 O\n0.494676 0.754643 0.989352 O\n0.238437 0.241956 0.476875 O\n0.988345 0.756362 0.976690 O\n0.862301 0.000775 0.228507 O\n0.747687 0.271165 0.495374 O\n",
"nsites": 32,
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"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.1774961694881,
"density_atomic": 0.11134680604039787,
"volume": 287.3903719195146,
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"formula_full": "Li9 Mn2 Co5 O16",
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"formula_anonymous": "A2B5C9D16",
"energy": -207.98193592,
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"updated_at": "2021-11-28T01:37:29.167000Z",
"spacegroup": 12
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{
"id": "mp-569480",
"created_at": "2022-09-04T14:46:20.948052Z",
"structure_string": "U4 Re8\n1.0\n2.928662 -4.502974 0.000000\n2.928662 4.502974 0.000000\n0.000000 0.000000 8.296652\nU Re\n4 8\ndirect\n0.338046 0.661954 0.585594 U\n0.661954 0.338046 0.085594 U\n0.661954 0.338046 0.414406 U\n0.338046 0.661954 0.914406 U\n0.174665 0.825335 0.250000 Re\n0.166393 0.341481 0.250000 Re\n0.833607 0.658519 0.750000 Re\n0.000000 0.000000 0.000000 Re\n0.658519 0.833607 0.250000 Re\n0.341481 0.166393 0.750000 Re\n0.825335 0.174665 0.750000 Re\n0.000000 0.000000 0.500000 Re\n",
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"density": 18.529025602391673,
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"volume": 218.8273299926029,
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"formula_full": "U4 Re8",
"formula_reduced": "URe2",
"formula_anonymous": "AB2",
"energy": -144.94940922,
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"updated_at": "2021-11-28T01:37:23.953000Z",
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{
"id": "mp-621348",
"created_at": "2022-09-04T14:46:39.488374Z",
"structure_string": "Ti1 In1 Au2\n1.0\n0.000000 3.336986 3.336986\n3.336986 0.000000 3.336986\n3.336986 3.336986 0.000000\nTi In Au\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ti\n0.000000 0.000000 0.000000 In\n0.250000 0.250000 0.250000 Au\n0.750000 0.750000 0.750000 Au\n",
"nsites": 4,
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"volume": 74.3178521221283,
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"formula_full": "Ti1 In1 Au2",
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"updated_at": "2021-11-28T01:37:42.396000Z",
"spacegroup": 225
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{
"id": "mp-1197639",
"created_at": "2022-09-04T14:46:17.594442Z",
"structure_string": "Sm2 Cd40 Ni4\n1.0\n0.000000 7.881918 7.881918\n7.881918 0.000000 7.881918\n7.881918 7.881918 0.000000\nSm Cd Ni\n2 40 4\ndirect\n0.500000 0.500000 0.500000 Sm\n0.750000 0.750000 0.750000 Sm\n0.568765 0.301196 0.301196 Cd\n0.301196 0.568765 0.828844 Cd\n0.301196 0.828844 0.568765 Cd\n0.828844 0.301196 0.301196 Cd\n0.301196 0.301196 0.568765 Cd\n0.568765 0.828844 0.301196 Cd\n0.828844 0.568765 0.301196 Cd\n0.301196 0.301196 0.828844 Cd\n0.301196 0.568765 0.301196 Cd\n0.828844 0.301196 0.568765 Cd\n0.568765 0.301196 0.828844 Cd\n0.301196 0.828844 0.301196 Cd\n0.681235 0.948804 0.948804 Cd\n0.948804 0.681235 0.421156 Cd\n0.948804 0.421156 0.681235 Cd\n0.421156 0.948804 0.948804 Cd\n0.948804 0.948804 0.681235 Cd\n0.681235 0.421156 0.948804 Cd\n0.421156 0.681235 0.948804 Cd\n0.948804 0.948804 0.421156 Cd\n0.948804 0.681235 0.948804 Cd\n0.421156 0.948804 0.681235 Cd\n0.681235 0.948804 0.421156 Cd\n0.948804 0.421156 0.948804 Cd\n0.863514 0.863514 0.136486 Cd\n0.136486 0.136486 0.863514 Cd\n0.863514 0.136486 0.863514 Cd\n0.136486 0.863514 0.136486 Cd\n0.136486 0.863514 0.863514 Cd\n0.863514 0.136486 0.136486 Cd\n0.386486 0.386486 0.113514 Cd\n0.113514 0.113514 0.386486 Cd\n0.386486 0.113514 0.386486 Cd\n0.113514 0.386486 0.113514 Cd\n0.113514 0.386486 0.386486 Cd\n0.386486 0.113514 0.113514 Cd\n0.125000 0.625000 0.625000 Cd\n0.625000 0.125000 0.625000 Cd\n0.625000 0.625000 0.125000 Cd\n0.625000 0.625000 0.625000 Cd\n0.625000 0.125000 0.125000 Ni\n0.125000 0.625000 0.125000 Ni\n0.125000 0.125000 0.625000 Ni\n0.125000 0.125000 0.125000 Ni\n",
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"formula_full": "Sm2 Cd40 Ni4",
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"spacegroup": 227
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{
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"created_at": "2022-09-04T14:46:18.524987Z",
"structure_string": "Y8 Ni2\n1.0\n0.000000 5.355132 5.355132\n5.355132 0.000000 5.355132\n5.355132 5.355132 0.000000\nY Ni\n8 2\ndirect\n0.386786 0.386786 0.386786 Y\n0.386786 0.386786 0.839642 Y\n0.386786 0.839642 0.386786 Y\n0.863214 0.863214 0.410358 Y\n0.863214 0.863214 0.863214 Y\n0.839642 0.386786 0.386786 Y\n0.863214 0.410358 0.863214 Y\n0.410358 0.863214 0.863214 Y\n0.000000 0.000000 0.000000 Ni\n0.250000 0.250000 0.250000 Ni\n",
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"density_atomic": 0.03255813078126736,
"volume": 307.14293972163773,
"volume_molar": 18.496580164438974,
"formula_full": "Y8 Ni2",
"formula_reduced": "Y4Ni",
"formula_anonymous": "AB4",
"energy": -60.81504164,
"energy_per_atom": -6.081504164,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -60.81504164,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.9150733,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:27.617000Z",
"spacegroup": 227
},
{
"id": "mp-1208864",
"created_at": "2022-09-04T14:46:17.596599Z",
"structure_string": "Sm6 Ti2 Sb10\n1.0\n4.678879 -8.104056 0.000000\n4.678879 8.104056 0.000000\n0.000000 0.000000 6.257138\nSm Ti Sb\n6 2 10\ndirect\n0.617643 0.000000 0.750000 Sm\n0.382357 0.000000 0.250000 Sm\n0.000000 0.617643 0.750000 Sm\n0.000000 0.382357 0.250000 Sm\n0.382357 0.382357 0.750000 Sm\n0.617643 0.617643 0.250000 Sm\n0.000000 0.000000 0.500000 Ti\n0.000000 0.000000 0.000000 Ti\n0.255729 0.000000 0.750000 Sb\n0.744271 0.000000 0.250000 Sb\n0.000000 0.255729 0.750000 Sb\n0.000000 0.744271 0.250000 Sb\n0.744271 0.744271 0.750000 Sb\n0.255729 0.255729 0.250000 Sb\n0.333333 0.666667 0.500000 Sb\n0.666667 0.333333 0.500000 Sb\n0.666667 0.333333 0.000000 Sb\n0.333333 0.666667 0.000000 Sb\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Sm",
"Ti",
"Sb"
],
"chemical_system": "Sb-Sm-Ti",
"density": 7.7529984860727374,
"density_atomic": 0.03793346620681318,
"volume": 474.5150338190567,
"volume_molar": 15.875535146636224,
"formula_full": "Sm6 Ti2 Sb10",
"formula_reduced": "Sm3TiSb5",
"formula_anonymous": "AB3C5",
"energy": -103.29643412,
"energy_per_atom": -5.738690784444445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -101.37643412,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0033022,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:34.900000Z",
"spacegroup": 193
}
]
}