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{
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"results": [
{
"id": "mp-1113563",
"created_at": "2022-09-04T14:40:57.637100Z",
"structure_string": "Rb2 Al1 Hg1 Br6\n1.0\n0.000000 5.552305 5.552305\n5.552305 0.000000 5.552305\n5.552305 5.552305 0.000000\nRb Al Hg Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.500000 Hg\n0.770408 0.229592 0.229592 Br\n0.229592 0.229592 0.770408 Br\n0.229592 0.770408 0.770408 Br\n0.229592 0.770408 0.229592 Br\n0.770408 0.229592 0.770408 Br\n0.770408 0.770408 0.229592 Br\n",
"nsites": 10,
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"elements": [
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"Al",
"Hg",
"Br"
],
"chemical_system": "Al-Br-Hg-Rb",
"density": 4.258529011408227,
"density_atomic": 0.029211244502618115,
"volume": 342.3339255232255,
"volume_molar": 20.615830864242206,
"formula_full": "Rb2 Al1 Hg1 Br6",
"formula_reduced": "Rb2AlHgBr6",
"formula_anonymous": "ABC2D6",
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"updated_at": "2021-11-28T01:35:00.581000Z",
"spacegroup": 225
},
{
"id": "mp-680048",
"created_at": "2022-09-04T14:43:17.490508Z",
"structure_string": "Rb4 W12 Br28\n1.0\n7.955516 10.481454 0.000000\n-7.955516 10.481454 0.000000\n0.000000 4.374393 9.032588\nRb W Br\n4 12 28\ndirect\n0.431099 0.568901 0.250000 Rb\n0.568901 0.431099 0.750000 Rb\n0.000000 0.000000 0.000000 Rb\n0.000000 0.000000 0.500000 Rb\n0.045976 0.347424 0.052713 W\n0.652576 0.954024 0.447287 W\n0.954024 0.652576 0.947287 W\n0.347424 0.045976 0.552713 W\n0.066505 0.512218 0.130971 W\n0.487782 0.933495 0.369029 W\n0.933495 0.487782 0.869029 W\n0.512218 0.066505 0.630971 W\n0.868412 0.483227 0.152552 W\n0.516773 0.131588 0.347448 W\n0.131588 0.516773 0.847448 W\n0.483227 0.868412 0.652552 W\n0.849257 0.317269 0.072096 Br\n0.682731 0.150743 0.427904 Br\n0.150743 0.682731 0.927905 Br\n0.317269 0.849257 0.572096 Br\n0.889520 0.647616 0.230098 Br\n0.352384 0.110480 0.269902 Br\n0.110480 0.352384 0.769902 Br\n0.647616 0.889520 0.730098 Br\n0.243794 0.376410 0.029850 Br\n0.623590 0.756206 0.470150 Br\n0.756206 0.623590 0.970150 Br\n0.376410 0.243794 0.529850 Br\n0.979976 0.342966 0.336949 Br\n0.657034 0.020024 0.163051 Br\n0.020024 0.657034 0.663051 Br\n0.342966 0.979976 0.836949 Br\n0.115087 0.130676 0.131125 Br\n0.869324 0.884913 0.368875 Br\n0.884913 0.869324 0.868875 Br\n0.130676 0.115087 0.631125 Br\n0.158867 0.529523 0.312580 Br\n0.470477 0.841133 0.187420 Br\n0.841133 0.470477 0.687420 Br\n0.529523 0.158867 0.812580 Br\n0.681250 0.461408 0.364489 Br\n0.538592 0.318750 0.135511 Br\n0.318750 0.538592 0.635511 Br\n0.461408 0.681250 0.864489 Br\n",
"nsites": 44,
"nelements": 3,
"elements": [
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"W",
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],
"chemical_system": "Br-Rb-W",
"density": 5.2750046176212235,
"density_atomic": 0.0292092626050222,
"volume": 1506.3714752057692,
"volume_molar": 20.617229683040897,
"formula_full": "Rb4 W12 Br28",
"formula_reduced": "RbW3Br7",
"formula_anonymous": "AB3C7",
"energy": -252.38965576,
"energy_per_atom": -5.73612854,
"energy_above_hull": null,
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"energy_uncorrected": -237.43765576,
"band_gap": 2.6942,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:36:08.136000Z",
"spacegroup": 15
},
{
"id": "mp-1113578",
"created_at": "2022-09-04T14:41:48.769754Z",
"structure_string": "Cs2 Ag1 As1 Br6\n1.0\n0.000000 5.552431 5.552431\n5.552431 0.000000 5.552431\n5.552431 5.552431 0.000000\nCs Ag As Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Ag\n0.000000 0.000000 0.000000 As\n0.757553 0.242447 0.242447 Br\n0.242447 0.242447 0.757553 Br\n0.242447 0.757553 0.757553 Br\n0.242447 0.757553 0.242447 Br\n0.757553 0.242447 0.757553 Br\n0.757553 0.757553 0.242447 Br\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Cs",
"Ag",
"As",
"Br"
],
"chemical_system": "Ag-As-Br-Cs",
"density": 4.5012084775536465,
"density_atomic": 0.02920925589621241,
"volume": 342.3572320887746,
"volume_molar": 20.61723441842589,
"formula_full": "Cs2 Ag1 As1 Br6",
"formula_reduced": "Cs2AgAsBr6",
"formula_anonymous": "ABC2D6",
"energy": -32.37336977,
"energy_per_atom": -3.2373369769999996,
"energy_above_hull": null,
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"energy_uncorrected": -29.16936977,
"band_gap": 1.1161,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:26.675000Z",
"spacegroup": 225
},
{
"id": "mp-1183076",
"created_at": "2022-09-04T14:46:09.990037Z",
"structure_string": "Ac2 Ag1 Pb1\n1.0\n0.000000 4.091092 4.091092\n4.091092 0.000000 4.091092\n4.091092 4.091092 0.000000\nAc Ag Pb\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Ac\n0.250000 0.250000 0.250000 Ac\n0.500000 0.500000 0.500000 Ag\n0.000000 0.000000 0.000000 Pb\n",
"nsites": 4,
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"elements": [
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"Ag",
"Pb"
],
"chemical_system": "Ac-Ag-Pb",
"density": 9.32537313248143,
"density_atomic": 0.029208701991699854,
"volume": 136.94548977687086,
"volume_molar": 20.61762539708643,
"formula_full": "Ac2 Ag1 Pb1",
"formula_reduced": "Ac2AgPb",
"formula_anonymous": "ABC2",
"energy": -16.33615904,
"energy_per_atom": -4.08403976,
"energy_above_hull": null,
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"energy_uncorrected": -16.33615904,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.6200471,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:23.090000Z",
"spacegroup": 225
},
{
"id": "mp-867318",
"created_at": "2022-09-04T14:45:14.269848Z",
"structure_string": "Eu6 Tl2\n1.0\n3.702442 -6.412818 0.000000\n3.702442 6.412818 0.000000\n0.000000 0.000000 5.767821\nEu Tl\n6 2\ndirect\n0.175449 0.350899 0.250000 Eu\n0.649101 0.824551 0.250000 Eu\n0.175449 0.824551 0.250000 Eu\n0.824551 0.649101 0.750000 Eu\n0.350899 0.175449 0.750000 Eu\n0.824551 0.175449 0.750000 Eu\n0.333333 0.666667 0.750000 Tl\n0.666667 0.333333 0.250000 Tl\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Eu",
"Tl"
],
"chemical_system": "Eu-Tl",
"density": 8.006177168244474,
"density_atomic": 0.02920862002460384,
"volume": 273.8917481641108,
"volume_molar": 20.617683255584335,
"formula_full": "Eu6 Tl2",
"formula_reduced": "Eu3Tl",
"formula_anonymous": "AB3",
"energy": -67.9676569,
"energy_per_atom": -8.4959571125,
"energy_above_hull": null,
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"energy_uncorrected": -67.9676569,
"band_gap": 0.0,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:59.991000Z",
"spacegroup": 194
},
{
"id": "mp-623028",
"created_at": "2022-09-04T14:47:59.292764Z",
"structure_string": "Cs4 Nb2 Ag2 S8\n1.0\n0.000000 7.256399 12.590333\n2.998090 0.000000 12.590333\n2.998090 7.256399 0.000000\nCs Nb Ag S\n4 2 2 8\ndirect\n0.821436 0.821436 0.178564 Cs\n0.178564 0.178564 0.821436 Cs\n0.428564 0.428564 0.071436 Cs\n0.071436 0.071436 0.428564 Cs\n0.250000 0.250000 0.250000 Nb\n0.000000 0.000000 0.000000 Nb\n0.500000 0.500000 0.500000 Ag\n0.750000 0.750000 0.750000 Ag\n0.743528 0.363190 0.067474 S\n0.424191 0.182526 0.886810 S\n0.886810 0.506472 0.424191 S\n0.182526 0.424191 0.506472 S\n0.067474 0.825809 0.743528 S\n0.363190 0.743528 0.825809 S\n0.506472 0.886810 0.182526 S\n0.825809 0.067474 0.363190 S\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Cs",
"Nb",
"Ag",
"S"
],
"chemical_system": "Ag-Cs-Nb-S",
"density": 3.606203484120718,
"density_atomic": 0.029206999921188394,
"volume": 547.8138817124009,
"volume_molar": 20.618826912212924,
"formula_full": "Cs4 Nb2 Ag2 S8",
"formula_reduced": "Cs2NbAgS4",
"formula_anonymous": "ABC2D4",
"energy": -83.26654045000001,
"energy_per_atom": -5.2041587781250005,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:38:26.109000Z",
"spacegroup": 70
},
{
"id": "mp-3312",
"created_at": "2022-09-04T14:46:16.245733Z",
"structure_string": "Cs2 Sb4 Se8\n1.0\n-6.989880 0.000000 0.000000\n1.794362 6.881864 0.000000\n-0.418762 -1.691042 -9.965443\nCs Sb Se\n2 4 8\ndirect\n0.311493 0.670420 0.929716 Cs\n0.688507 0.329580 0.070284 Cs\n0.352916 0.688366 0.456896 Sb\n0.647084 0.311634 0.543104 Sb\n0.093926 0.101381 0.330122 Sb\n0.906074 0.898619 0.669878 Sb\n0.289744 0.343078 0.597868 Se\n0.710256 0.656922 0.402132 Se\n0.419058 0.979828 0.287117 Se\n0.580942 0.020172 0.712883 Se\n0.910418 0.918112 0.087084 Se\n0.089582 0.081888 0.912916 Se\n0.805515 0.567195 0.764063 Se\n0.194485 0.432805 0.235937 Se\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Cs",
"Sb",
"Se"
],
"chemical_system": "Cs-Sb-Se",
"density": 4.7960017868232745,
"density_atomic": 0.029204893070021536,
"volume": 479.3717260471954,
"volume_molar": 20.620314361574064,
"formula_full": "Cs2 Sb4 Se8",
"formula_reduced": "Cs(SbSe2)2",
"formula_anonymous": "AB2C4",
"energy": -57.168940930000005,
"energy_per_atom": -4.083495780714286,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:37:26.828000Z",
"spacegroup": 2
},
{
"id": "mp-22537",
"created_at": "2022-09-04T14:39:06.629524Z",
"structure_string": "Er3 Sn1 C1\n1.0\n5.552727 0.000000 0.000000\n0.000000 5.552727 0.000000\n0.000000 0.000000 5.552727\nEr Sn C\n3 1 1\ndirect\n0.000000 0.500000 0.500000 Er\n0.500000 0.000000 0.500000 Er\n0.500000 0.500000 0.000000 Er\n0.500000 0.500000 0.500000 Sn\n0.000000 0.000000 0.000000 C\n",
"nsites": 5,
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"elements": [
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"Sn",
"C"
],
"chemical_system": "C-Er-Sn",
"density": 6.134640004639514,
"density_atomic": 0.029204584959465582,
"volume": 171.20599409098728,
"volume_molar": 20.62053190743307,
"formula_full": "Er3 Sn1 C1",
"formula_reduced": "Er3SnC",
"formula_anonymous": "ABC3",
"energy": -19.50781918,
"energy_per_atom": -3.901563836,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:29.451000Z",
"spacegroup": 221
},
{
"id": "mp-31287",
"created_at": "2022-09-04T14:42:38.391637Z",
"structure_string": "Tl24 Pd8 Br40\n1.0\n8.145960 0.000000 0.000000\n0.000000 17.336088 0.000000\n0.000000 0.000000 17.457996\nTl Pd Br\n24 8 40\ndirect\n0.617316 0.065267 0.303673 Tl\n0.117316 0.434733 0.696327 Tl\n0.382684 0.565267 0.196327 Tl\n0.882684 0.934733 0.803673 Tl\n0.382684 0.934733 0.696327 Tl\n0.882684 0.565267 0.303673 Tl\n0.617316 0.434733 0.803673 Tl\n0.117316 0.065267 0.196327 Tl\n0.419133 0.200282 0.647053 Tl\n0.919133 0.299718 0.352947 Tl\n0.580867 0.700282 0.852947 Tl\n0.080867 0.799718 0.147053 Tl\n0.580867 0.799718 0.352947 Tl\n0.080867 0.700282 0.647053 Tl\n0.419133 0.299718 0.147053 Tl\n0.919133 0.200282 0.852947 Tl\n0.895261 0.094019 0.587244 Tl\n0.395261 0.405981 0.412756 Tl\n0.104739 0.594019 0.912756 Tl\n0.604739 0.905981 0.087244 Tl\n0.104739 0.905981 0.412756 Tl\n0.604739 0.594019 0.587244 Tl\n0.895261 0.405981 0.087244 Tl\n0.395261 0.094019 0.912756 Tl\n0.308613 0.143498 0.427565 Pd\n0.808613 0.356502 0.572435 Pd\n0.691387 0.643498 0.072435 Pd\n0.191387 0.856502 0.927565 Pd\n0.691387 0.856502 0.572435 Pd\n0.191387 0.643498 0.427565 Pd\n0.308613 0.356502 0.927565 Pd\n0.808613 0.143498 0.072435 Pd\n0.572221 0.197967 0.473692 Br\n0.072221 0.302033 0.526308 Br\n0.427779 0.697967 0.026308 Br\n0.927779 0.802033 0.973692 Br\n0.427779 0.802033 0.526308 Br\n0.927779 0.697967 0.473692 Br\n0.572221 0.302033 0.973692 Br\n0.072221 0.197967 0.026308 Br\n0.291906 0.054716 0.538128 Br\n0.791906 0.445284 0.461872 Br\n0.708094 0.554716 0.961872 Br\n0.208094 0.945284 0.038128 Br\n0.708094 0.945284 0.461872 Br\n0.208094 0.554716 0.538128 Br\n0.291906 0.445284 0.038128 Br\n0.791906 0.054716 0.961872 Br\n0.316338 0.230553 0.316309 Br\n0.816338 0.269447 0.683691 Br\n0.683662 0.730553 0.183691 Br\n0.183662 0.769447 0.816309 Br\n0.683662 0.769447 0.683691 Br\n0.183662 0.730553 0.316309 Br\n0.316338 0.269447 0.816309 Br\n0.816338 0.230553 0.183691 Br\n0.038544 0.094960 0.382833 Br\n0.538544 0.405040 0.617167 Br\n0.961456 0.594960 0.117167 Br\n0.461456 0.905040 0.882833 Br\n0.961456 0.905040 0.617167 Br\n0.461456 0.594960 0.382833 Br\n0.038544 0.405040 0.882833 Br\n0.538544 0.094960 0.117167 Br\n0.368630 0.931997 0.262581 Br\n0.868630 0.568003 0.737419 Br\n0.631370 0.431997 0.237419 Br\n0.131370 0.068003 0.762581 Br\n0.631370 0.068003 0.737419 Br\n0.131370 0.431997 0.262581 Br\n0.368630 0.568003 0.762581 Br\n0.868630 0.931997 0.237419 Br\n",
"nsites": 72,
"nelements": 3,
"elements": [
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"Pd",
"Br"
],
"chemical_system": "Br-Pd-Tl",
"density": 6.029985876541862,
"density_atomic": 0.02920416078074389,
"volume": 2465.402123367094,
"volume_molar": 20.62083141238823,
"formula_full": "Tl24 Pd8 Br40",
"formula_reduced": "Tl3PdBr5",
"formula_anonymous": "AB3C5",
"energy": -235.53553002,
"energy_per_atom": -3.2713268058333336,
"energy_above_hull": null,
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"energy_uncorrected": -214.17553002,
"band_gap": 1.3514999999999997,
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"total_magnetization": 0.0854451,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:50.468000Z",
"spacegroup": 61
},
{
"id": "mp-1190327",
"created_at": "2022-09-04T14:43:17.905784Z",
"structure_string": "Cd2 I12 N8\n1.0\n8.417899 0.000000 0.000000\n0.000000 8.417899 0.000000\n-4.208949 -4.208949 10.631188\nCd I N\n2 12 8\ndirect\n0.375000 0.625000 0.750000 Cd\n0.625000 0.375000 0.250000 Cd\n0.563322 0.813322 0.126644 I\n0.813322 0.563322 0.626644 I\n0.436678 0.186678 0.873356 I\n0.186678 0.436678 0.373356 I\n0.804997 0.233809 0.967618 I\n0.233809 0.804997 0.467618 I\n0.233809 0.162622 0.467618 I\n0.162622 0.233809 0.967618 I\n0.195003 0.766191 0.032382 I\n0.766191 0.195003 0.532382 I\n0.766191 0.837378 0.532382 I\n0.837378 0.766191 0.032382 I\n0.196297 0.446297 0.750000 N\n0.196297 0.803703 0.750000 N\n0.446297 0.196297 0.250000 N\n0.446297 0.553703 0.250000 N\n0.553703 0.446297 0.750000 N\n0.553703 0.803703 0.750000 N\n0.803703 0.196297 0.250000 N\n0.803703 0.553703 0.250000 N\n",
"nsites": 22,
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"elements": [
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"I",
"N"
],
"chemical_system": "Cd-I-N",
"density": 4.0992990068383826,
"density_atomic": 0.0292034029744503,
"volume": 753.3368634897628,
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"formula_full": "Cd2 I12 N8",
"formula_reduced": "Cd(I3N2)2",
"formula_anonymous": "AB4C6",
"energy": -55.871759,
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"updated_at": "2021-11-28T01:36:04.276000Z",
"spacegroup": 141
},
{
"id": "mp-1110908",
"created_at": "2022-09-04T14:39:11.823942Z",
"structure_string": "K2 Nd1 Cu1 Br6\n1.0\n0.000000 5.552810 5.552810\n5.552810 0.000000 5.552810\n5.552810 5.552810 0.000000\nK Nd Cu Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Nd\n0.000000 0.000000 0.000000 Cu\n0.759013 0.240987 0.240987 Br\n0.240987 0.240987 0.759013 Br\n0.240987 0.759013 0.759013 Br\n0.240987 0.759013 0.240987 Br\n0.759013 0.240987 0.759013 Br\n0.759013 0.759013 0.240987 Br\n",
"nsites": 10,
"nelements": 4,
"elements": [
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"Nd",
"Cu",
"Br"
],
"chemical_system": "Br-Cu-K-Nd",
"density": 3.7117096741668933,
"density_atomic": 0.02920327538233996,
"volume": 342.4273431345061,
"volume_molar": 20.621456604288156,
"formula_full": "K2 Nd1 Cu1 Br6",
"formula_reduced": "K2NdCuBr6",
"formula_anonymous": "ABC2D6",
"energy": -38.59279834,
"energy_per_atom": -3.859279834,
"energy_above_hull": null,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:38.004000Z",
"spacegroup": 225
},
{
"id": "mp-568922",
"created_at": "2022-09-04T14:42:14.434204Z",
"structure_string": "Ce14 C6 I20\n1.0\n9.236404 -0.028483 3.070785\n4.337421 10.685992 2.053595\n0.083758 0.050954 13.891429\nCe C I\n14 6 20\ndirect\n0.954751 0.114283 0.826995 Ce\n0.834443 0.244260 0.099313 Ce\n0.544642 0.794843 0.307314 Ce\n0.247645 0.051941 0.920488 Ce\n0.136079 0.274386 0.587492 Ce\n0.376531 0.926612 0.640996 Ce\n0.752355 0.948059 0.079512 Ce\n0.956616 0.581520 0.159525 Ce\n0.043384 0.418480 0.840475 Ce\n0.455358 0.205157 0.692686 Ce\n0.165557 0.755740 0.900687 Ce\n0.623469 0.073388 0.359004 Ce\n0.045249 0.885717 0.173005 Ce\n0.863921 0.725614 0.412508 Ce\n0.243176 0.110109 0.725328 C\n0.038668 0.942577 0.976770 C\n0.961332 0.057423 0.023230 C\n0.165073 0.225802 0.771775 C\n0.756824 0.889891 0.274672 C\n0.834927 0.774198 0.228225 C\n0.852869 0.697419 0.955338 I\n0.393345 0.921436 0.120750 I\n0.931915 0.130292 0.303641 I\n0.958811 0.565294 0.638413 I\n0.186784 0.752996 0.373461 I\n0.437565 0.344394 0.476005 I\n0.715576 0.391050 0.908255 I\n0.285781 0.046899 0.430425 I\n0.714219 0.953101 0.569575 I\n0.041189 0.434706 0.361587 I\n0.351584 0.477689 0.776367 I\n0.648416 0.522311 0.223633 I\n0.562435 0.655606 0.523995 I\n0.504171 0.218607 0.168399 I\n0.068085 0.869708 0.696359 I\n0.147131 0.302581 0.044662 I\n0.813216 0.247004 0.626539 I\n0.606655 0.078564 0.879250 I\n0.495829 0.781393 0.831601 I\n0.284424 0.608950 0.091745 I\n",
"nsites": 40,
"nelements": 3,
"elements": [
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"C",
"I"
],
"chemical_system": "C-Ce-I",
"density": 5.542291991318333,
"density_atomic": 0.029202175115669568,
"volume": 1369.760979843465,
"volume_molar": 20.622233570432172,
"formula_full": "Ce14 C6 I20",
"formula_reduced": "Ce7C3I10",
"formula_anonymous": "A3B7C10",
"energy": -220.46965649,
"energy_per_atom": -5.51174141225,
"energy_above_hull": null,
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"energy_uncorrected": -212.88965649,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0728591,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:37.481000Z",
"spacegroup": 2
}
]
}