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{
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{
"id": "mp-1226515",
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"structure_string": "Ce1 Mn1 Si2 Pd1\n1.0\n-2.050085 2.050085 4.958034\n2.050085 -2.050085 4.958034\n2.050085 2.050085 -4.958034\nCe Mn Si Pd\n1 1 2 1\ndirect\n0.000000 0.000000 0.000000 Ce\n0.750000 0.250000 0.500000 Mn\n0.624711 0.624711 0.000000 Si\n0.375289 0.375289 0.000000 Si\n0.250000 0.750000 0.500000 Pd\n",
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"volume": 83.35146318268319,
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"formula_full": "Ce1 Mn1 Si2 Pd1",
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{
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"structure_string": "Ce1 Mn2 Ge2\n1.0\n-1.996755 1.996755 5.414200\n1.996755 -1.996755 5.414200\n1.996755 1.996755 -5.414200\nCe Mn Ge\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ce\n0.750000 0.250000 0.500000 Mn\n0.250000 0.750000 0.500000 Mn\n0.621037 0.621037 0.000000 Ge\n0.378963 0.378963 0.000000 Ge\n",
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"updated_at": "2021-11-28T01:35:02.443000Z",
"spacegroup": 139
},
{
"id": "mp-2965",
"created_at": "2022-09-04T14:46:07.538048Z",
"structure_string": "Ce1 Mn2 Si2\n1.0\n-1.971158 1.971158 5.202351\n1.971158 -1.971158 5.202351\n1.971158 1.971158 -5.202351\nCe Mn Si\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ce\n0.750000 0.250000 0.500000 Mn\n0.250000 0.750000 0.500000 Mn\n0.621761 0.621761 0.000000 Si\n0.378239 0.378239 0.000000 Si\n",
"nsites": 5,
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"elements": [
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],
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"density": 6.287810059536879,
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"volume": 80.8541872101997,
"volume_molar": 9.738305928304285,
"formula_full": "Ce1 Mn2 Si2",
"formula_reduced": "Ce(MnSi)2",
"formula_anonymous": "AB2C2",
"energy": -37.89313138999999,
"energy_per_atom": -7.578626277999999,
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"updated_at": "2021-11-28T01:37:28.514000Z",
"spacegroup": 139
},
{
"id": "mp-16487",
"created_at": "2022-09-04T14:48:20.754775Z",
"structure_string": "Ce1 Mn4 Al8\n1.0\n4.778994 0.000000 1.965216\n2.389497 6.255111 0.982608\n0.010561 0.000000 6.767682\nCe Mn Al\n1 4 8\ndirect\n0.000000 0.000000 0.000000 Ce\n0.000000 0.000000 0.500000 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.500000 0.500000 0.000000 Mn\n0.340197 0.659803 0.659803 Al\n0.000000 0.340197 0.659803 Al\n0.000000 0.659803 0.340197 Al\n0.659803 0.340197 0.340197 Al\n0.274294 0.225706 0.225706 Al\n0.500000 0.774294 0.225706 Al\n0.500000 0.225706 0.774294 Al\n0.725706 0.774294 0.774294 Al\n",
"nsites": 13,
"nelements": 3,
"elements": [
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"Mn",
"Al"
],
"chemical_system": "Al-Ce-Mn",
"density": 4.728551392402922,
"density_atomic": 0.06429995706541652,
"volume": 202.1774289331835,
"volume_molar": 9.365699504080984,
"formula_full": "Ce1 Mn4 Al8",
"formula_reduced": "Ce(MnAl2)4",
"formula_anonymous": "AB4C8",
"energy": -76.84374422,
"energy_per_atom": -5.911057247692308,
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"updated_at": "2021-11-28T01:39:34.245000Z",
"spacegroup": 139
},
{
"id": "mp-1104214",
"created_at": "2022-09-04T14:47:21.571894Z",
"structure_string": "Ce1 Mn4 Co8\n1.0\n0.000000 0.000000 4.557716\n-4.193482 4.193482 2.278858\n-4.193482 -4.193482 2.278858\nCe Mn Co\n1 4 8\ndirect\n0.000000 0.000000 0.000000 Ce\n0.000000 0.000000 0.500000 Mn\n0.500000 0.000000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.000000 0.500000 0.000000 Mn\n0.000000 0.357515 0.642485 Co\n0.000000 0.642485 0.357515 Co\n0.642485 0.357515 0.357515 Co\n0.357515 0.642485 0.642485 Co\n0.500000 0.772079 0.227921 Co\n0.500000 0.227921 0.772079 Co\n0.727921 0.772079 0.772079 Co\n0.272079 0.227921 0.227921 Co\n",
"nsites": 13,
"nelements": 3,
"elements": [
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"Mn",
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],
"chemical_system": "Ce-Co-Mn",
"density": 8.611874302295327,
"density_atomic": 0.0810991925528045,
"volume": 160.29752690244814,
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"formula_full": "Ce1 Mn4 Co8",
"formula_reduced": "Ce(MnCo2)4",
"formula_anonymous": "AB4C8",
"energy": -99.29242645,
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"updated_at": "2021-11-28T01:38:07.219000Z",
"spacegroup": 139
},
{
"id": "mp-1226889",
"created_at": "2022-09-04T14:48:20.053960Z",
"structure_string": "Ce1 Mn4 Co8\n1.0\n0.000000 0.000000 4.696860\n-4.227481 4.227481 2.348429\n-4.227481 -4.227481 -2.348429\nCe Mn Co\n1 4 8\ndirect\n0.000000 0.000000 0.000000 Ce\n0.732693 0.767307 0.232693 Mn\n0.267307 0.232693 0.767307 Mn\n0.500000 0.767307 0.767307 Mn\n0.500000 0.232693 0.232693 Mn\n0.500000 0.000000 0.500000 Co\n0.000000 0.000000 0.500000 Co\n0.500000 0.500000 0.000000 Co\n0.000000 0.500000 0.000000 Co\n0.636890 0.363110 0.636890 Co\n0.363110 0.636890 0.363110 Co\n0.000000 0.363110 0.363110 Co\n0.000000 0.636890 0.636890 Co\n",
"nsites": 13,
"nelements": 3,
"elements": [
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"Mn",
"Co"
],
"chemical_system": "Ce-Co-Mn",
"density": 8.222872656537835,
"density_atomic": 0.07743591110381302,
"volume": 167.88076506999175,
"volume_molar": 7.776935370369089,
"formula_full": "Ce1 Mn4 Co8",
"formula_reduced": "Ce(MnCo2)4",
"formula_anonymous": "AB4C8",
"energy": -99.18641269,
"energy_per_atom": -7.629724053076923,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:38:51.153000Z",
"spacegroup": 139
},
{
"id": "mp-1106150",
"created_at": "2022-09-04T14:41:16.605387Z",
"structure_string": "Ce1 Mn4 Cu3 O12\n1.0\n-3.716152 -3.716152 3.716152\n-3.716152 3.716152 -3.716152\n3.716152 -3.716152 -3.716152\nCe Mn Cu O\n1 4 3 12\ndirect\n0.000000 0.000000 0.000000 Ce\n0.000000 0.000000 0.500000 Mn\n0.500000 0.000000 0.000000 Mn\n0.000000 0.500000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.500000 0.000000 0.500000 Cu\n0.000000 0.500000 0.500000 Cu\n0.500000 0.500000 0.000000 Cu\n0.702436 0.825367 0.527803 O\n0.702436 0.174633 0.877069 O\n0.297564 0.825367 0.122931 O\n0.297564 0.174633 0.472197 O\n0.825367 0.527803 0.702436 O\n0.174633 0.877069 0.702436 O\n0.825367 0.122931 0.297564 O\n0.174633 0.472197 0.297564 O\n0.527803 0.702436 0.825367 O\n0.877069 0.702436 0.174633 O\n0.122931 0.297564 0.825367 O\n0.472197 0.297564 0.174633 O\n",
"nsites": 20,
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"elements": [
"Ce",
"Mn",
"Cu",
"O"
],
"chemical_system": "Ce-Cu-Mn-O",
"density": 6.006265962896251,
"density_atomic": 0.09742930308956906,
"volume": 205.27705080281163,
"volume_molar": 6.181036473661013,
"formula_full": "Ce1 Mn4 Cu3 O12",
"formula_reduced": "CeMn4(CuO4)3",
"formula_anonymous": "AB3C4D12",
"energy": -151.94382093,
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"updated_at": "2021-11-28T01:35:17.208000Z",
"spacegroup": 204
},
{
"id": "mp-1226606",
"created_at": "2022-09-04T14:41:03.082472Z",
"structure_string": "Ce1 Mn5 Co7\n1.0\n0.000000 0.000000 4.593344\n-4.162757 4.194998 2.296672\n-4.162757 -4.194998 -2.296672\nCe Mn Co\n1 5 7\ndirect\n0.996748 0.003252 0.996748 Ce\n0.498696 0.997949 0.497118 Mn\n0.000474 0.997949 0.497118 Mn\n0.498696 0.502882 0.002051 Mn\n0.000474 0.502882 0.002051 Mn\n0.730675 0.769325 0.230675 Mn\n0.641367 0.358633 0.641367 Co\n0.357810 0.642190 0.357810 Co\n0.000519 0.356741 0.357779 Co\n0.000519 0.642221 0.643259 Co\n0.272156 0.227844 0.772156 Co\n0.500933 0.772474 0.774340 Co\n0.500933 0.225660 0.227526 Co\n",
"nsites": 13,
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"elements": [
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"Co"
],
"chemical_system": "Ce-Co-Mn",
"density": 8.56368322931806,
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"volume": 160.42490283823355,
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"formula_full": "Ce1 Mn5 Co7",
"formula_reduced": "CeMn5Co7",
"formula_anonymous": "AB5C7",
"energy": -100.9897882,
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"updated_at": "2021-11-28T01:34:56.586000Z",
"spacegroup": 44
},
{
"id": "mp-1226703",
"created_at": "2022-09-04T14:39:38.234030Z",
"structure_string": "Ce1 Mn7 Ni5\n1.0\n0.000000 0.000000 4.765081\n-4.205320 4.179150 2.382540\n-4.205320 -4.179150 -2.382540\nCe Mn Ni\n1 7 5\ndirect\n0.008435 0.991565 0.008435 Ce\n0.504338 0.999788 0.504461 Mn\n0.000335 0.999788 0.504461 Mn\n0.504338 0.495539 0.000212 Mn\n0.000335 0.495539 0.000212 Mn\n0.268434 0.231566 0.768434 Mn\n0.501694 0.762845 0.766232 Mn\n0.501694 0.233768 0.237155 Mn\n0.651223 0.348777 0.651223 Ni\n0.350524 0.649476 0.350524 Ni\n0.996327 0.357970 0.350625 Ni\n0.996327 0.649375 0.642030 Ni\n0.715997 0.784003 0.215997 Ni\n",
"nsites": 13,
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"elements": [
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],
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"density": 8.111373087330932,
"density_atomic": 0.07761685855272328,
"volume": 167.48938622875866,
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"formula_full": "Ce1 Mn7 Ni5",
"formula_reduced": "CeMn7Ni5",
"formula_anonymous": "AB5C7",
"energy": -98.43599926,
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"updated_at": "2021-11-28T01:34:33.090000Z",
"spacegroup": 44
},
{
"id": "mp-1226942",
"created_at": "2022-09-04T14:39:24.776368Z",
"structure_string": "Ce1 Mn8 Fe4\n1.0\n0.000000 0.000000 4.773809\n-4.172192 4.172192 2.386904\n-4.172192 -4.172192 -2.386904\nCe Mn Fe\n1 8 4\ndirect\n0.000000 0.000000 0.000000 Ce\n0.500000 0.000000 0.500000 Mn\n0.000000 0.000000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.000000 0.500000 0.000000 Mn\n0.733274 0.766726 0.233274 Mn\n0.266726 0.233274 0.766726 Mn\n0.500000 0.766726 0.766726 Mn\n0.500000 0.233274 0.233274 Mn\n0.637884 0.362116 0.637884 Fe\n0.362116 0.637884 0.362116 Fe\n0.000000 0.362116 0.362116 Fe\n0.000000 0.637884 0.637884 Fe\n",
"nsites": 13,
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"elements": [
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],
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"density": 8.02308199884151,
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"volume": 166.19716319319704,
"volume_molar": 7.698943928170182,
"formula_full": "Ce1 Mn8 Fe4",
"formula_reduced": "Ce(Mn2Fe)4",
"formula_anonymous": "AB4C8",
"energy": -112.3709966,
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"updated_at": "2021-11-28T01:34:26.933000Z",
"spacegroup": 139
},
{
"id": "mp-1182627",
"created_at": "2022-09-04T14:40:24.444541Z",
"structure_string": "Ce1 Mo12 N2 O54\n1.0\n8.088758 -6.530826 0.000000\n8.088758 6.530826 0.000000\n2.815799 0.000000 10.007546\nCe Mo N O\n1 12 2 54\ndirect\n0.000000 0.000000 0.000000 Ce\n0.063930 0.154574 0.655343 Mo\n0.655343 0.063930 0.154574 Mo\n0.154574 0.655343 0.063930 Mo\n0.936070 0.845426 0.344657 Mo\n0.344657 0.936070 0.845426 Mo\n0.845426 0.344657 0.936070 Mo\n0.062037 0.832864 0.718578 Mo\n0.718578 0.062037 0.832864 Mo\n0.832864 0.718578 0.062037 Mo\n0.937963 0.167136 0.281422 Mo\n0.281422 0.937963 0.167136 Mo\n0.167136 0.281422 0.937963 Mo\n0.690062 0.690062 0.690062 N\n0.309938 0.309938 0.309938 N\n0.208391 0.214654 0.580290 O\n0.580290 0.208391 0.214654 O\n0.214654 0.580290 0.208391 O\n0.791609 0.785346 0.419710 O\n0.419710 0.791609 0.785346 O\n0.785346 0.419710 0.791609 O\n0.170494 0.974688 0.785095 O\n0.785095 0.170494 0.974688 O\n0.974688 0.785095 0.170494 O\n0.829506 0.025312 0.214905 O\n0.214905 0.829506 0.025312 O\n0.025312 0.214905 0.829506 O\n0.936868 0.263696 0.577871 O\n0.577871 0.936868 0.263696 O\n0.263696 0.577871 0.936868 O\n0.063132 0.736304 0.422129 O\n0.422129 0.063132 0.736304 O\n0.736304 0.422129 0.063132 O\n0.913421 0.025656 0.787831 O\n0.787831 0.913421 0.025656 O\n0.025656 0.787831 0.913421 O\n0.086579 0.974344 0.212169 O\n0.212169 0.086579 0.974344 O\n0.974344 0.212169 0.086579 O\n0.083505 0.992968 0.574240 O\n0.574240 0.083505 0.992968 O\n0.992968 0.574240 0.083505 O\n0.916495 0.007032 0.425760 O\n0.425760 0.916495 0.007032 O\n0.007032 0.425760 0.916495 O\n0.204974 0.721748 0.670498 O\n0.670498 0.204974 0.721748 O\n0.721748 0.670498 0.204974 O\n0.795026 0.278252 0.329502 O\n0.329502 0.795026 0.278252 O\n0.278252 0.329502 0.795026 O\n0.934006 0.777216 0.675361 O\n0.675361 0.934006 0.777216 O\n0.777216 0.675361 0.934006 O\n0.065994 0.222784 0.324639 O\n0.324639 0.065994 0.222784 O\n0.222784 0.324639 0.065994 O\n0.441400 0.952288 0.447980 O\n0.447980 0.441400 0.952288 O\n0.952288 0.447980 0.441400 O\n0.558600 0.047712 0.552020 O\n0.552020 0.558600 0.047712 O\n0.047712 0.552020 0.558600 O\n0.446467 0.508621 0.752981 O\n0.752981 0.446467 0.508621 O\n0.508621 0.752981 0.446467 O\n0.553533 0.491379 0.247019 O\n0.247019 0.553533 0.491379 O\n0.491379 0.247019 0.553533 O\n",
"nsites": 69,
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"elements": [
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],
"chemical_system": "Ce-Mo-N-O",
"density": 3.4290220864226075,
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"volume": 1057.3226751649086,
"volume_molar": 9.22803765012005,
"formula_full": "Ce1 Mo12 N2 O54",
"formula_reduced": "CeMo12(NO27)2",
"formula_anonymous": "AB2C12D54",
"energy": -473.25590241,
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"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -397.73390241,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.5159494,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:53.628000Z",
"spacegroup": 148
},
{
"id": "mp-730487",
"created_at": "2022-09-04T14:44:19.330391Z",
"structure_string": "Ce1 Mo12 N2 O54\n1.0\n8.275991 -6.524341 0.000000\n8.275991 6.524341 0.000000\n3.132555 0.000000 10.062115\nCe Mo N O\n1 12 2 54\ndirect\n0.000000 0.000000 0.000000 Ce\n0.069881 0.148797 0.655539 Mo\n0.655539 0.069881 0.148797 Mo\n0.148797 0.655539 0.069881 Mo\n0.930119 0.851203 0.344461 Mo\n0.344461 0.930119 0.851203 Mo\n0.851203 0.344461 0.930119 Mo\n0.063711 0.832524 0.719484 Mo\n0.719484 0.063711 0.832524 Mo\n0.832524 0.719484 0.063711 Mo\n0.936289 0.167476 0.280516 Mo\n0.280516 0.936289 0.167476 Mo\n0.167476 0.280516 0.936289 Mo\n0.638175 0.638175 0.638175 N\n0.361825 0.361825 0.361825 N\n0.209928 0.214871 0.573862 O\n0.573862 0.209928 0.214871 O\n0.214871 0.573862 0.209928 O\n0.790072 0.785129 0.426138 O\n0.426138 0.790072 0.785129 O\n0.785129 0.426138 0.790072 O\n0.172711 0.969663 0.792132 O\n0.792132 0.172711 0.969663 O\n0.969663 0.792132 0.172711 O\n0.827289 0.030337 0.207868 O\n0.207868 0.827289 0.030337 O\n0.030337 0.207868 0.827289 O\n0.939007 0.255091 0.581829 O\n0.581829 0.939007 0.255091 O\n0.255091 0.581829 0.939007 O\n0.060993 0.744909 0.418171 O\n0.418171 0.060993 0.744909 O\n0.744909 0.418171 0.060993 O\n0.913364 0.024562 0.787513 O\n0.787513 0.913364 0.024562 O\n0.024562 0.787513 0.913364 O\n0.086636 0.975438 0.212487 O\n0.212487 0.086636 0.975438 O\n0.975438 0.212487 0.086636 O\n0.092441 0.991276 0.579996 O\n0.579996 0.092441 0.991276 O\n0.991276 0.579996 0.092441 O\n0.907559 0.008724 0.420004 O\n0.420004 0.907559 0.008724 O\n0.008724 0.420004 0.907559 O\n0.206044 0.720302 0.670486 O\n0.670486 0.206044 0.720302 O\n0.720302 0.670486 0.206044 O\n0.793956 0.279698 0.329514 O\n0.329514 0.793956 0.279698 O\n0.279698 0.329514 0.793956 O\n0.939633 0.777054 0.676532 O\n0.676532 0.939633 0.777054 O\n0.777054 0.676532 0.939633 O\n0.060367 0.222946 0.323468 O\n0.323468 0.060367 0.222946 O\n0.222946 0.323468 0.060367 O\n0.486188 0.887737 0.463699 O\n0.463699 0.486188 0.887737 O\n0.887737 0.463699 0.486188 O\n0.513812 0.112263 0.536301 O\n0.536301 0.513812 0.112263 O\n0.112263 0.536301 0.513812 O\n0.490376 0.499326 0.769368 O\n0.769368 0.490376 0.499326 O\n0.499326 0.769368 0.490376 O\n0.509624 0.500674 0.230632 O\n0.230632 0.509624 0.500674 O\n0.500674 0.230632 0.509624 O\n",
"nsites": 69,
"nelements": 4,
"elements": [
"Ce",
"Mo",
"N",
"O"
],
"chemical_system": "Ce-Mo-N-O",
"density": 3.336582709269616,
"density_atomic": 0.0634999169190106,
"volume": 1086.6155949149406,
"volume_molar": 9.483698644331758,
"formula_full": "Ce1 Mo12 N2 O54",
"formula_reduced": "CeMo12(NO27)2",
"formula_anonymous": "AB2C12D54",
"energy": -478.97073415,
"energy_per_atom": -6.941604842753623,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -431.85273415,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.8665086,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:37.042000Z",
"spacegroup": 148
}
]
}