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{
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{
"id": "mp-1039434",
"created_at": "2022-09-04T14:43:15.251990Z",
"structure_string": "Mg5 Cd1\n1.0\n1.574499 -2.727113 0.000000\n1.574499 2.727113 0.000000\n0.000000 0.000000 15.912806\nMg Cd\n5 1\ndirect\n0.666667 0.333333 0.834952 Mg\n0.000000 0.000000 0.667321 Mg\n0.666667 0.333333 0.500000 Mg\n0.000000 0.000000 0.332679 Mg\n0.666667 0.333333 0.165048 Mg\n0.000000 0.000000 0.000000 Cd\n",
"nsites": 6,
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"density": 2.8426531417044694,
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"volume": 136.65398053144642,
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"formula_full": "Mg5 Cd1",
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"spacegroup": 187
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{
"id": "mp-1039430",
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"structure_string": "Ca3 Mg3\n1.0\n1.791946 6.864092 0.000000\n-1.791946 6.864092 0.000000\n0.000000 2.042854 7.787345\nCa Mg\n3 3\ndirect\n0.602725 0.602725 0.276356 Ca\n0.334178 0.334178 0.360049 Ca\n0.288014 0.288014 0.911729 Ca\n0.999866 0.999866 0.991340 Mg\n0.959060 0.959060 0.615534 Mg\n0.649489 0.649489 0.678326 Mg\n",
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"elements": [
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"formula_full": "Ca3 Mg3",
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"updated_at": "2021-11-28T01:37:16.796000Z",
"spacegroup": 8
},
{
"id": "mp-1039426",
"created_at": "2022-09-04T14:45:27.618702Z",
"structure_string": "Mg3 Cd1\n1.0\n-1.602490 2.688026 5.155166\n1.602490 -2.688026 5.155166\n1.602490 2.688026 -5.155166\nMg Cd\n3 1\ndirect\n0.835229 0.500000 0.335229 Mg\n0.251025 0.251332 0.999693 Mg\n0.748360 0.748668 0.999693 Mg\n0.332052 0.000000 0.332052 Cd\n",
"nsites": 4,
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"elements": [
"Mg",
"Cd"
],
"chemical_system": "Cd-Mg",
"density": 3.4646072568424797,
"density_atomic": 0.045032758676134294,
"volume": 88.82422746443586,
"volume_molar": 13.372800017227267,
"formula_full": "Mg3 Cd1",
"formula_reduced": "Mg3Cd",
"formula_anonymous": "AB3",
"energy": -5.8624897,
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"energy_above_hull": null,
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"energy_uncorrected": -5.8624897,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.00122,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:59.774000Z",
"spacegroup": 44
},
{
"id": "mp-1039421",
"created_at": "2022-09-04T14:42:11.673553Z",
"structure_string": "Ca4 Mg2\n1.0\n1.888439 -9.448607 0.000000\n1.888439 9.448607 0.000000\n0.000000 0.000000 6.010665\nCa Mg\n4 2\ndirect\n0.624717 0.375283 0.250000 Ca\n0.937925 0.062075 0.250000 Ca\n0.062075 0.937925 0.750000 Ca\n0.375283 0.624717 0.750000 Ca\n0.278416 0.721584 0.250000 Mg\n0.721584 0.278416 0.750000 Mg\n",
"nsites": 6,
"nelements": 2,
"elements": [
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"Mg"
],
"chemical_system": "Ca-Mg",
"density": 1.6173723207565993,
"density_atomic": 0.027972287591417067,
"volume": 214.49800915964494,
"volume_molar": 21.52895339831918,
"formula_full": "Ca4 Mg2",
"formula_reduced": "Ca2Mg",
"formula_anonymous": "AB2",
"energy": -11.00783506,
"energy_per_atom": -1.8346391766666665,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -11.00783506,
"band_gap": 0.0,
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"total_magnetization": 0.0017943,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:43.200000Z",
"spacegroup": 63
},
{
"id": "mp-1039419",
"created_at": "2022-09-04T14:47:03.054130Z",
"structure_string": "Mg6 Bi6\n1.0\n5.538800 0.000000 0.000000\n0.000000 3.595387 0.000000\n0.000000 0.000000 16.898605\nMg Bi\n6 6\ndirect\n-0.000000 0.500000 0.165027 Mg\n0.500000 0.500000 0.390139 Mg\n0.500000 0.000000 0.225899 Mg\n-0.000000 0.000000 0.665027 Mg\n0.500000 -0.000000 0.890139 Mg\n0.500000 0.500000 0.725899 Mg\n-0.000000 0.000000 0.014310 Bi\n-0.000000 0.000000 0.310810 Bi\n0.500000 0.500000 0.060482 Bi\n-0.000000 0.500000 0.514310 Bi\n-0.000000 0.500000 0.810810 Bi\n0.500000 0.000000 0.560482 Bi\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Mg",
"Bi"
],
"chemical_system": "Bi-Mg",
"density": 6.906781635575906,
"density_atomic": 0.035658992137866316,
"volume": 336.52100860296576,
"volume_molar": 16.88814068753526,
"formula_full": "Mg6 Bi6",
"formula_reduced": "MgBi",
"formula_anonymous": "AB",
"energy": -33.12066796,
"energy_per_atom": -2.760055663333333,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -33.12066796,
"band_gap": 0.9145000000000004,
"is_gap_direct": true,
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"total_magnetization": 4.11e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:51.714000Z",
"spacegroup": 38
},
{
"id": "mp-1039411",
"created_at": "2022-09-04T14:43:00.424729Z",
"structure_string": "Ca3 Mg1\n1.0\n-1.872820 3.208866 6.151342\n1.872820 -3.208866 6.151342\n1.872820 3.208866 -6.151342\nCa Mg\n3 1\ndirect\n0.849377 0.500000 0.349377 Ca\n0.257148 0.265432 0.991716 Ca\n0.726283 0.734568 0.991716 Ca\n0.333858 0.000000 0.333858 Mg\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Ca",
"Mg"
],
"chemical_system": "Ca-Mg",
"density": 1.6231425329522786,
"density_atomic": 0.0270509490458894,
"volume": 147.8691188695219,
"volume_molar": 22.262216197235826,
"formula_full": "Ca3 Mg1",
"formula_reduced": "Ca3Mg",
"formula_anonymous": "AB3",
"energy": -7.56877356,
"energy_per_atom": -1.89219339,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -7.56877356,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.000549,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:06.580000Z",
"spacegroup": 44
},
{
"id": "mp-1039409",
"created_at": "2022-09-04T14:42:15.245503Z",
"structure_string": "Ca1 Mg3\n1.0\n-2.737635 2.737635 3.491661\n2.737635 -2.737635 3.491661\n2.737635 2.737635 -3.491661\nCa Mg\n1 3\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.000000 Mg\n0.250000 0.750000 0.500000 Mg\n0.750000 0.250000 0.500000 Mg\n",
"nsites": 4,
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"elements": [
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"Mg"
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"density": 1.7924930659598357,
"density_atomic": 0.038213501927604344,
"volume": 104.67504411341359,
"volume_molar": 15.759196242754653,
"formula_full": "Ca1 Mg3",
"formula_reduced": "CaMg3",
"formula_anonymous": "AB3",
"energy": -6.96138492,
"energy_per_atom": -1.74034623,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -6.96138492,
"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:41.948000Z",
"spacegroup": 139
},
{
"id": "mp-1039403",
"created_at": "2022-09-04T14:46:16.164833Z",
"structure_string": "Ca6 Mg6\n1.0\n5.703182 0.000000 0.000000\n0.000000 10.761757 0.000000\n0.000000 0.000000 6.118307\nCa Mg\n6 6\ndirect\n0.000000 0.174201 0.157303 Ca\n0.000000 0.325799 0.657303 Ca\n0.500000 0.500000 0.854601 Ca\n0.000000 0.674201 0.657303 Ca\n0.000000 0.825799 0.157303 Ca\n0.500000 0.000000 0.354601 Ca\n0.000000 0.500000 0.172785 Mg\n0.500000 0.338217 0.329004 Mg\n0.500000 0.161783 0.829004 Mg\n0.000000 0.000000 0.672785 Mg\n0.500000 0.838217 0.829004 Mg\n0.500000 0.661783 0.329004 Mg\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Ca",
"Mg"
],
"chemical_system": "Ca-Mg",
"density": 1.7082045712293388,
"density_atomic": 0.031955790747164654,
"volume": 375.51879391577023,
"volume_molar": 18.845225291551664,
"formula_full": "Ca6 Mg6",
"formula_reduced": "CaMg",
"formula_anonymous": "AB",
"energy": -21.7869381,
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"energy_above_hull": null,
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"energy_uncorrected": -21.7869381,
"band_gap": 0.0,
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"total_magnetization": 4.68e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:22.582000Z",
"spacegroup": 38
},
{
"id": "mp-10394",
"created_at": "2022-09-04T14:42:16.552553Z",
"structure_string": "Cr2 Co2 Ge2\n1.0\n2.050256 -3.551147 0.000000\n2.050256 3.551147 0.000000\n0.000000 0.000000 5.104178\nCr Co Ge\n2 2 2\ndirect\n0.000000 0.000000 0.500000 Cr\n0.000000 0.000000 0.000000 Cr\n0.333333 0.666667 0.250000 Co\n0.666667 0.333333 0.750000 Co\n0.666667 0.333333 0.250000 Ge\n0.333333 0.666667 0.750000 Ge\n",
"nsites": 6,
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"elements": [
"Cr",
"Co",
"Ge"
],
"chemical_system": "Co-Cr-Ge",
"density": 8.20250652110751,
"density_atomic": 0.08072697921294153,
"volume": 74.3245945593134,
"volume_molar": 7.459886172768591,
"formula_full": "Cr2 Co2 Ge2",
"formula_reduced": "CrCoGe",
"formula_anonymous": "ABC",
"energy": -43.29400264,
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"updated_at": "2021-11-28T01:35:42.024000Z",
"spacegroup": 194
},
{
"id": "mp-1039397",
"created_at": "2022-09-04T14:44:14.169855Z",
"structure_string": "Ca4 Mg2\n1.0\n1.890630 6.992668 0.000000\n-1.890630 6.992668 0.000000\n0.000000 2.293111 8.009525\nCa Mg\n4 2\ndirect\n0.309408 0.309408 0.143950 Ca\n0.025759 0.025759 0.242586 Ca\n0.974241 0.974241 0.757414 Ca\n0.690592 0.690592 0.856050 Ca\n0.656275 0.656275 0.466115 Mg\n0.343725 0.343725 0.533885 Mg\n",
"nsites": 6,
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"elements": [
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"Mg"
],
"chemical_system": "Ca-Mg",
"density": 1.638125086198238,
"density_atomic": 0.028331204530826035,
"volume": 211.780617850951,
"volume_molar": 21.25621151563659,
"formula_full": "Ca4 Mg2",
"formula_reduced": "Ca2Mg",
"formula_anonymous": "AB2",
"energy": -11.33024238,
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"updated_at": "2021-11-28T01:36:31.507000Z",
"spacegroup": 12
},
{
"id": "mp-1039395",
"created_at": "2022-09-04T14:41:06.116940Z",
"structure_string": "Mg6 Bi6\n1.0\n5.341601 0.000000 0.000000\n0.000000 3.454110 0.000000\n0.000000 0.000000 17.622863\nMg Bi\n6 6\ndirect\n-0.000000 -0.000000 0.996014 Mg\n-0.000000 -0.000000 0.339345 Mg\n0.500000 -0.000000 0.217728 Mg\n-0.000000 0.500000 0.496014 Mg\n0.000000 0.500000 0.839345 Mg\n0.500000 0.500000 0.717728 Mg\n0.000000 0.500000 0.185536 Bi\n0.500000 0.500000 0.373386 Bi\n0.500000 0.500000 0.054659 Bi\n0.000000 -0.000000 0.685536 Bi\n0.500000 -0.000000 0.873386 Bi\n0.500000 0.000000 0.554659 Bi\n",
"nsites": 12,
"nelements": 2,
"elements": [
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"Bi"
],
"chemical_system": "Bi-Mg",
"density": 7.148317499456615,
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"volume": 325.15023603542056,
"volume_molar": 16.317504079604394,
"formula_full": "Mg6 Bi6",
"formula_reduced": "MgBi",
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"energy": -33.54548511,
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"updated_at": "2021-11-28T01:35:14.104000Z",
"spacegroup": 38
},
{
"id": "mp-1039393",
"created_at": "2022-09-04T14:39:44.667670Z",
"structure_string": "Ca2 Mg4\n1.0\n2.895886 -5.366706 0.000000\n2.895886 5.366706 0.000000\n0.000000 0.000000 5.423431\nCa Mg\n2 4\ndirect\n0.703726 0.703726 0.750000 Ca\n0.296274 0.296274 0.250000 Ca\n0.981151 0.350174 0.750000 Mg\n0.350174 0.981151 0.750000 Mg\n0.649826 0.018849 0.250000 Mg\n0.018849 0.649826 0.250000 Mg\n",
"nsites": 6,
"nelements": 2,
"elements": [
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"Mg"
],
"chemical_system": "Ca-Mg",
"density": 1.7472319951514248,
"density_atomic": 0.03559244887294918,
"volume": 168.57508235574358,
"volume_molar": 16.919714576248005,
"formula_full": "Ca2 Mg4",
"formula_reduced": "CaMg2",
"formula_anonymous": "AB2",
"energy": -10.64819823,
"energy_per_atom": -1.774699705,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:32.328000Z",
"spacegroup": 63
}
]
}