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{
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"results": [
{
"id": "mp-27975",
"created_at": "2022-09-04T14:39:47.779007Z",
"structure_string": "Nd2 Br6\n1.0\n2.062842 -7.189779 0.000000\n2.062842 7.189779 0.000000\n0.000000 0.000000 9.280261\nNd Br\n2 6\ndirect\n0.259061 0.740939 0.250000 Nd\n0.740939 0.259061 0.750000 Nd\n0.656734 0.343266 0.432632 Br\n0.343266 0.656734 0.567368 Br\n0.097389 0.902611 0.750000 Br\n0.902611 0.097389 0.250000 Br\n0.656734 0.343266 0.067368 Br\n0.343266 0.656734 0.932632 Br\n",
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"elements": [
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"density": 4.632192476810136,
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{
"id": "mp-995200",
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"structure_string": "H2 C6\n1.0\n2.463933 0.000000 0.000000\n0.000000 3.663947 0.000000\n0.000000 0.241450 8.103771\nH C\n2 6\ndirect\n0.250000 0.239874 0.080503 H\n0.750000 0.760126 0.919497 H\n0.250000 0.322535 0.208830 C\n0.750000 0.677465 0.791170 C\n0.750000 0.374387 0.288825 C\n0.750000 0.484766 0.458763 C\n0.250000 0.515234 0.541237 C\n0.250000 0.625613 0.711175 C\n",
"nsites": 8,
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"elements": [
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"spacegroup": 11
},
{
"id": "mp-1025",
"created_at": "2022-09-04T14:39:44.379204Z",
"structure_string": "Th1 Au2\n1.0\n2.410353 -4.174855 0.000000\n2.410353 4.174855 0.000000\n0.000000 0.000000 3.446886\nTh Au\n1 2\ndirect\n0.000000 0.000000 0.000000 Th\n0.333333 0.666667 0.500000 Au\n0.666667 0.333333 0.500000 Au\n",
"nsites": 3,
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"elements": [
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],
"chemical_system": "Au-Th",
"density": 14.98388689528685,
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"volume": 69.37116090834618,
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"formula_full": "Th1 Au2",
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"formula_anonymous": "AB2",
"energy": -16.11922265,
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"energy_uncorrected": -16.11922265,
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"total_magnetization": 3.53e-05,
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"updated_at": "2021-11-28T01:34:36.832000Z",
"spacegroup": 191
},
{
"id": "mp-1185637",
"created_at": "2022-09-04T14:40:01.787856Z",
"structure_string": "Mg149 Sn1\n1.0\n13.798687 -7.966681 0.000000\n-0.000000 15.933360 -0.000000\n-0.000000 0.000000 15.547934\nMg Sn\n149 1\ndirect\n0.201597 0.000960 -0.000000 Mg\n0.799364 0.000960 -0.000000 Mg\n0.400012 0.200007 -0.000000 Mg\n0.799993 0.200007 -0.000000 Mg\n0.600004 0.200007 -0.000000 Mg\n0.999039 0.200636 -0.000000 Mg\n0.201597 0.200637 -0.000000 Mg\n0.199558 0.399118 -0.000000 Mg\n0.799993 0.399996 -0.000000 Mg\n0.600004 0.399996 -0.000000 Mg\n0.400348 0.400451 -0.000000 Mg\n0.000104 0.400451 -0.000000 Mg\n0.599549 0.599653 -0.000000 Mg\n0.000104 0.599653 -0.000000 Mg\n0.199909 0.599954 -0.000000 Mg\n0.400046 0.599954 -0.000000 Mg\n0.799993 0.599988 -0.000000 Mg\n0.999039 0.798403 -0.000000 Mg\n0.799364 0.798404 -0.000000 Mg\n0.400046 0.800091 -0.000000 Mg\n0.600881 0.800441 -0.000000 Mg\n0.199558 0.800441 -0.000000 Mg\n0.599549 0.999897 -0.000000 Mg\n0.400348 0.999897 -0.000000 Mg\n0.066341 0.332897 0.166259 Mg\n0.266556 0.332897 0.166259 Mg\n0.066341 0.733444 0.166259 Mg\n0.667103 0.733444 0.166259 Mg\n0.667103 0.933659 0.166259 Mg\n0.266556 0.933659 0.166259 Mg\n0.466797 0.133322 0.166421 Mg\n0.666524 0.133322 0.166421 Mg\n0.466797 0.333476 0.166421 Mg\n0.866678 0.333476 0.166421 Mg\n0.666524 0.533203 0.166421 Mg\n0.866678 0.533203 0.166421 Mg\n0.666667 0.333333 0.166603 Mg\n0.266541 0.533081 0.166521 Mg\n0.466919 0.733459 0.166521 Mg\n0.266541 0.733460 0.166521 Mg\n0.466611 0.533389 0.166464 Mg\n0.066777 0.533389 0.166464 Mg\n0.466611 0.933223 0.166464 Mg\n0.866303 0.133697 0.167249 Mg\n0.267395 0.133697 0.167249 Mg\n0.866303 0.732605 0.167249 Mg\n0.066838 0.133676 0.167824 Mg\n0.866324 0.933162 0.167824 Mg\n0.066838 0.933162 0.167824 Mg\n0.199914 0.399827 0.332934 Mg\n0.600173 0.800086 0.332934 Mg\n0.199914 0.800086 0.332934 Mg\n0.399892 0.999994 0.333148 Mg\n0.600102 0.999995 0.333148 Mg\n0.000005 0.399898 0.333148 Mg\n0.399892 0.399898 0.333148 Mg\n0.000005 0.600108 0.333148 Mg\n0.600102 0.600108 0.333148 Mg\n0.600024 0.200047 0.333063 Mg\n0.600024 0.399976 0.333063 Mg\n0.799953 0.399977 0.333063 Mg\n-0.000000 0.000000 0.333517 Mg\n0.400118 0.200059 0.333226 Mg\n0.799940 0.200060 0.333226 Mg\n0.799940 0.599881 0.333226 Mg\n0.200042 0.600022 0.333101 Mg\n0.399978 0.600022 0.333101 Mg\n0.399978 0.799957 0.333101 Mg\n0.199830 0.000062 0.333793 Mg\n0.800232 0.000062 0.333793 Mg\n0.199830 0.199768 0.333793 Mg\n0.999938 0.199768 0.333793 Mg\n0.999938 0.800170 0.333793 Mg\n0.800232 0.800170 0.333793 Mg\n0.066561 0.133121 0.500000 Mg\n0.666495 0.133134 0.500000 Mg\n0.466639 0.133134 0.500000 Mg\n0.866746 0.133254 0.500000 Mg\n0.266508 0.133254 0.500000 Mg\n0.266619 0.333226 0.500000 Mg\n0.066606 0.333227 0.500000 Mg\n0.666667 0.333333 0.500000 Mg\n0.466639 0.333505 0.500000 Mg\n0.866866 0.333505 0.500000 Mg\n0.666495 0.533361 0.500000 Mg\n0.866866 0.533361 0.500000 Mg\n0.266507 0.533015 0.500000 Mg\n0.466692 0.533308 0.500000 Mg\n0.066616 0.533308 0.500000 Mg\n0.266507 0.733492 0.500000 Mg\n0.466985 0.733493 0.500000 Mg\n0.866746 0.733492 0.500000 Mg\n0.666774 0.733380 0.500000 Mg\n0.066606 0.733380 0.500000 Mg\n0.466692 0.933384 0.500000 Mg\n0.266619 0.933394 0.500000 Mg\n0.666774 0.933395 0.500000 Mg\n0.066561 0.933439 0.500000 Mg\n0.866879 0.933439 0.500000 Mg\n0.199830 0.000062 0.666208 Mg\n0.800232 0.000062 0.666208 Mg\n0.199830 0.199768 0.666208 Mg\n0.999938 0.199768 0.666208 Mg\n0.999938 0.800170 0.666208 Mg\n0.800232 0.800170 0.666208 Mg\n0.200042 0.600022 0.666900 Mg\n0.399978 0.600022 0.666900 Mg\n0.399978 0.799957 0.666900 Mg\n0.400118 0.200059 0.666775 Mg\n0.799940 0.200060 0.666775 Mg\n0.799940 0.599881 0.666775 Mg\n-0.000000 0.000000 0.666483 Mg\n0.600024 0.200047 0.666937 Mg\n0.600024 0.399976 0.666937 Mg\n0.799953 0.399977 0.666937 Mg\n0.399892 0.999994 0.666852 Mg\n0.600102 0.999995 0.666852 Mg\n0.000005 0.399898 0.666852 Mg\n0.399892 0.399898 0.666852 Mg\n0.000005 0.600108 0.666852 Mg\n0.600102 0.600108 0.666852 Mg\n0.199914 0.399827 0.667066 Mg\n0.600173 0.800086 0.667066 Mg\n0.199914 0.800086 0.667066 Mg\n0.066838 0.133676 0.832176 Mg\n0.866324 0.933162 0.832176 Mg\n0.066838 0.933162 0.832176 Mg\n0.866303 0.133697 0.832751 Mg\n0.267395 0.133697 0.832751 Mg\n0.866303 0.732605 0.832751 Mg\n0.466611 0.533389 0.833535 Mg\n0.066777 0.533389 0.833535 Mg\n0.466611 0.933223 0.833535 Mg\n0.266541 0.533081 0.833479 Mg\n0.466919 0.733459 0.833479 Mg\n0.266541 0.733460 0.833479 Mg\n0.666667 0.333333 0.833397 Mg\n0.466797 0.133322 0.833579 Mg\n0.666524 0.133322 0.833579 Mg\n0.466797 0.333476 0.833579 Mg\n0.866678 0.333476 0.833579 Mg\n0.666524 0.533203 0.833579 Mg\n0.866678 0.533203 0.833579 Mg\n0.066341 0.332897 0.833740 Mg\n0.266556 0.332897 0.833740 Mg\n0.066341 0.733444 0.833740 Mg\n0.667103 0.733444 0.833740 Mg\n0.667103 0.933659 0.833740 Mg\n0.266556 0.933659 0.833740 Mg\n-0.000000 0.000000 -0.000000 Sn\n",
"nsites": 150,
"nelements": 2,
"elements": [
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"Sn"
],
"chemical_system": "Mg-Sn",
"density": 1.8168575479052917,
"density_atomic": 0.043880689028136056,
"volume": 3418.3601789803442,
"volume_molar": 13.723897444132286,
"formula_full": "Mg149 Sn1",
"formula_reduced": "Mg149Sn",
"formula_anonymous": "AB149",
"energy": -247.01948261,
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"updated_at": "2021-11-28T01:35:04.535000Z",
"spacegroup": 187
},
{
"id": "mp-12541",
"created_at": "2022-09-04T14:40:00.360514Z",
"structure_string": "Ca16 Hg36\n1.0\n11.125389 0.000000 0.000000\n0.000000 11.125389 0.000000\n0.000000 0.000000 11.125389\nCa Hg\n16 36\ndirect\n0.808588 0.463826 0.191412 Ca\n0.463826 0.191412 0.808588 Ca\n0.536174 0.808588 0.808588 Ca\n0.865824 0.134176 0.865824 Ca\n0.191412 0.808588 0.463826 Ca\n0.134176 0.865824 0.865824 Ca\n0.808588 0.191412 0.463826 Ca\n0.536174 0.191412 0.191412 Ca\n0.191412 0.536174 0.191412 Ca\n0.134176 0.134176 0.134176 Ca\n0.191412 0.191412 0.536174 Ca\n0.808588 0.808588 0.536174 Ca\n0.808588 0.536174 0.808588 Ca\n0.191412 0.463826 0.808588 Ca\n0.463826 0.808588 0.191412 Ca\n0.865824 0.865824 0.134176 Ca\n0.840479 0.840479 0.840479 Hg\n0.000000 0.000000 0.361799 Hg\n0.323897 0.975029 0.676103 Hg\n0.323897 0.024971 0.323897 Hg\n0.840479 0.159521 0.159521 Hg\n0.604932 0.604932 0.604932 Hg\n0.638201 0.000000 0.000000 Hg\n0.604932 0.395068 0.395068 Hg\n0.676103 0.676103 0.024971 Hg\n0.159521 0.840479 0.159521 Hg\n0.500000 0.500000 0.852351 Hg\n0.315798 0.684202 0.684202 Hg\n0.684202 0.315798 0.684202 Hg\n0.500000 0.147649 0.500000 Hg\n0.975029 0.676103 0.323897 Hg\n0.000000 0.000000 0.638201 Hg\n0.315798 0.315798 0.315798 Hg\n0.024971 0.323897 0.323897 Hg\n0.395068 0.395068 0.604932 Hg\n0.323897 0.676103 0.975029 Hg\n0.500000 0.500000 0.147649 Hg\n0.684202 0.684202 0.315798 Hg\n0.676103 0.323897 0.975029 Hg\n0.500000 0.852351 0.500000 Hg\n0.159521 0.159521 0.840479 Hg\n0.000000 0.361799 0.000000 Hg\n0.975029 0.323897 0.676103 Hg\n0.147649 0.500000 0.500000 Hg\n0.395068 0.604932 0.395068 Hg\n0.676103 0.975029 0.323897 Hg\n0.676103 0.024971 0.676103 Hg\n0.852351 0.500000 0.500000 Hg\n0.000000 0.638201 0.000000 Hg\n0.024971 0.676103 0.676103 Hg\n0.323897 0.323897 0.024971 Hg\n0.361799 0.000000 0.000000 Hg\n",
"nsites": 52,
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"Hg"
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"volume": 1377.0370176597723,
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"formula_full": "Ca16 Hg36",
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"spacegroup": 215
},
{
"id": "mp-1094626",
"created_at": "2022-09-04T14:39:44.387747Z",
"structure_string": "Mg5 Ga1\n1.0\n1.562921 -8.214925 0.000000\n1.562921 8.214925 0.000000\n0.000000 0.000000 5.052877\nMg Ga\n5 1\ndirect\n0.000329 0.999671 0.500000 Mg\n0.331931 0.668069 0.500000 Mg\n0.667837 0.332163 0.500000 Mg\n0.113267 0.886733 0.000000 Mg\n0.442532 0.557468 0.000000 Mg\n0.777437 0.222563 0.000000 Ga\n",
"nsites": 6,
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"density": 2.4475786040461616,
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"volume": 129.75059304903422,
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"formula_full": "Mg5 Ga1",
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"spacegroup": 38
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{
"id": "mp-20438",
"created_at": "2022-09-04T14:39:44.390824Z",
"structure_string": "Pu1 Te1\n1.0\n3.804364 0.000000 0.000000\n0.000000 3.804364 0.000000\n0.000000 0.000000 3.804364\nPu Te\n1 1\ndirect\n0.000000 0.000000 0.000000 Pu\n0.500000 0.500000 0.500000 Te\n",
"nsites": 2,
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"elements": [
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"density": 11.206722359829005,
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"volume": 55.061265670364584,
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"formula_full": "Pu1 Te1",
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"updated_at": "2021-11-28T01:34:38.185000Z",
"spacegroup": 221
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{
"id": "mp-1184682",
"created_at": "2022-09-04T14:39:46.735819Z",
"structure_string": "Ge3 Pd1\n1.0\n4.142023 0.000000 0.000000\n0.000000 4.142023 0.000000\n0.000000 0.000000 4.142023\nGe Pd\n3 1\ndirect\n0.000000 0.500000 0.500000 Ge\n0.500000 0.000000 0.500000 Ge\n0.500000 0.500000 0.000000 Ge\n0.000000 0.000000 0.000000 Pd\n",
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"volume": 71.06201506988937,
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"updated_at": "2021-11-28T01:34:25.607000Z",
"spacegroup": 221
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{
"id": "mp-1427168",
"created_at": "2022-09-04T14:39:47.752662Z",
"structure_string": "Mo2 Cl10\n1.0\n6.468354 0.000000 0.000000\n-3.130598 6.207553 0.000000\n-0.220754 -3.695451 8.745751\nMo Cl\n2 10\ndirect\n0.391017 0.000658 0.714265 Mo\n0.608983 0.999342 0.285735 Mo\n0.772393 0.221583 0.461509 Cl\n0.759108 0.782005 0.354251 Cl\n0.227607 0.778417 0.538491 Cl\n0.595682 0.234431 0.835057 Cl\n0.240892 0.217995 0.645749 Cl\n0.404318 0.765569 0.164943 Cl\n0.977401 0.229315 0.077456 Cl\n0.554853 0.774443 0.737955 Cl\n0.445147 0.225557 0.262045 Cl\n0.022599 0.770685 0.922544 Cl\n",
"nsites": 12,
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"elements": [
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"density": 2.583785232779673,
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"formula_full": "Mo2 Cl10",
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"spacegroup": 2
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{
"id": "mp-22875",
"created_at": "2022-09-04T14:40:00.334941Z",
"structure_string": "Tl1 Br1\n1.0\n4.057120 0.000000 0.000000\n0.000000 4.057120 0.000000\n0.000000 0.000000 4.057120\nTl Br\n1 1\ndirect\n0.000000 0.000000 0.000000 Tl\n0.500000 0.500000 0.500000 Br\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Tl",
"Br"
],
"chemical_system": "Br-Tl",
"density": 7.068918855673896,
"density_atomic": 0.02994859382364082,
"volume": 66.78109869790414,
"volume_molar": 20.108258823311576,
"formula_full": "Tl1 Br1",
"formula_reduced": "TlBr",
"formula_anonymous": "AB",
"energy": -6.21073496,
"energy_per_atom": -3.10536748,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -5.67673496,
"band_gap": 1.9877,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0006975,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:46.640000Z",
"spacegroup": 221
},
{
"id": "mp-1073455",
"created_at": "2022-09-04T14:40:01.040547Z",
"structure_string": "Mg8 Si16\n1.0\n5.988210 0.000000 0.000000\n0.000000 7.151877 0.000000\n0.000000 0.000000 9.800179\nMg Si\n8 16\ndirect\n0.766307 0.932794 0.668329 Mg\n0.249067 0.975307 0.140605 Mg\n0.750933 0.475307 0.359395 Mg\n0.233693 0.432794 0.831671 Mg\n0.266307 0.567206 0.331671 Mg\n0.749067 0.524693 0.859395 Mg\n0.250933 0.024693 0.640605 Mg\n0.733693 0.067206 0.168329 Mg\n0.561180 0.316894 0.626929 Si\n0.046928 0.351479 0.113634 Si\n0.552343 0.851124 0.411367 Si\n0.041737 0.816380 0.898124 Si\n0.458263 0.183620 0.398124 Si\n0.947657 0.148876 0.911367 Si\n0.453072 0.648521 0.613634 Si\n0.938820 0.683106 0.126929 Si\n0.953072 0.851479 0.386366 Si\n0.438820 0.816894 0.873071 Si\n0.958263 0.316380 0.601876 Si\n0.447657 0.351124 0.088633 Si\n0.052343 0.648876 0.588633 Si\n0.541737 0.683620 0.101876 Si\n0.061180 0.183106 0.373071 Si\n0.546928 0.148521 0.886366 Si\n",
"nsites": 24,
"nelements": 2,
"elements": [
"Mg",
"Si"
],
"chemical_system": "Mg-Si",
"density": 2.5471492864442493,
"density_atomic": 0.057182109740798855,
"volume": 419.71169145017126,
"volume_molar": 10.531512018877583,
"formula_full": "Mg8 Si16",
"formula_reduced": "MgSi2",
"formula_anonymous": "AB2",
"energy": -95.489619,
"energy_per_atom": -3.9787341250000003,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -96.625619,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002132,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:43.899000Z",
"spacegroup": 19
},
{
"id": "mp-567336",
"created_at": "2022-09-04T14:40:00.339497Z",
"structure_string": "Cd4 I8\n1.0\n2.166446 -3.752394 0.000000\n2.166446 3.752394 0.000000\n0.000000 0.000000 29.639976\nCd I\n4 8\ndirect\n0.000000 0.000000 0.000000 Cd\n0.666667 0.333333 0.749982 Cd\n0.333333 0.666667 0.250018 Cd\n0.000000 0.000000 0.500000 Cd\n0.000000 0.000000 0.308319 I\n0.666667 0.333333 0.441729 I\n0.000000 0.000000 0.691681 I\n0.333333 0.666667 0.558271 I\n0.333333 0.666667 0.808262 I\n0.666667 0.333333 0.941720 I\n0.666667 0.333333 0.191738 I\n0.333333 0.666667 0.058280 I\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Cd",
"I"
],
"chemical_system": "Cd-I",
"density": 5.047623240784469,
"density_atomic": 0.02490101795381991,
"volume": 481.90800963456815,
"volume_molar": 24.184315561590047,
"formula_full": "Cd4 I8",
"formula_reduced": "CdI2",
"formula_anonymous": "AB2",
"energy": -25.93992378,
"energy_per_atom": -2.161660315,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -22.90792378,
"band_gap": 2.2164,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0142462,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:44.270000Z",
"spacegroup": 164
}
]
}