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{
"id": "jvasp-42314",
"created_at": "2022-09-04T14:36:10.608641Z",
"updated_at": "2022-09-04T14:36:10.608670Z",
"structure_string": "Li4 Mn4 F16\n1.0\n4.576349 -0.000000 0.000000\n-0.000000 5.764033 0.000000\n0.000000 0.000000 9.933625\nLi Mn F\n4 4 16\ndirect\n0.000000 0.824597 0.250000 Li\n0.000000 0.175403 0.750000 Li\n0.500000 0.324597 0.250000 Li\n0.500000 0.675402 0.750000 Li\n0.000000 0.500000 0.000000 Mn\n0.000000 0.500000 0.500000 Mn\n0.500000 0.000000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.781393 0.528933 0.155333 F\n0.781393 0.471066 0.655333 F\n0.718608 0.971066 0.655333 F\n0.718608 0.028933 0.155333 F\n0.744898 0.714722 0.915831 F\n0.744898 0.285277 0.415831 F\n0.255102 0.714722 0.584169 F\n0.218608 0.471066 0.844666 F\n0.281393 0.971066 0.844666 F\n0.281393 0.028933 0.344666 F\n0.755102 0.785277 0.415831 F\n0.218608 0.528933 0.344666 F\n0.244898 0.785277 0.084169 F\n0.244898 0.214723 0.584169 F\n0.255102 0.285277 0.084169 F\n0.755102 0.214723 0.915831 F\n",
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"formula_full": "Li4 Mn4 F16",
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{
"id": "jvasp-86278",
"created_at": "2022-09-04T14:35:57.431777Z",
"updated_at": "2022-09-04T14:35:57.431808Z",
"structure_string": "Er3 Ag3 Ge3\n1.0\n7.114192 0.000000 -0.000000\n-3.557096 6.161071 -0.000000\n0.000000 0.000000 4.157257\nEr Ag Ge\n3 3 3\ndirect\n0.585435 0.000000 0.000000 Er\n0.414564 0.414565 0.000000 Er\n-0.000000 0.585435 0.000000 Er\n0.746608 0.746608 0.500000 Ag\n0.253392 0.000000 0.500000 Ag\n-0.000000 0.253392 0.500000 Ag\n0.000000 0.000000 0.000000 Ge\n0.666667 0.333333 0.500000 Ge\n0.333332 0.666667 0.500000 Ge\n",
"nsites": 9,
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"elements": [
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"volume": 182.2169062534093,
"volume_molar": 12.192620647886166,
"formula_full": "Er3 Ag3 Ge3",
"formula_reduced": "ErAgGe",
"formula_anonymous": "ABC",
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"spacegroup": 189
},
{
"id": "jvasp-110839",
"created_at": "2022-09-04T14:38:37.100526Z",
"updated_at": "2022-09-04T14:38:37.100555Z",
"structure_string": "Nd1 Ga1 Au2\n1.0\n4.306766 -0.000000 2.486512\n1.435589 4.060458 2.486512\n-0.000000 -0.000000 4.973025\nNd Ga Au\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Nd\n0.500001 0.500000 0.499999 Ga\n0.750001 0.750000 0.749998 Au\n0.250000 0.250000 0.249999 Au\n",
"nsites": 4,
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"elements": [
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"Ga",
"Au"
],
"chemical_system": "Au-Ga-Nd",
"density": 11.607347048592931,
"density_atomic": 0.04599525705469657,
"volume": 86.96548853381309,
"volume_molar": 13.092960330319709,
"formula_full": "Nd1 Ga1 Au2",
"formula_reduced": "NdGaAu2",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.3439522412500001,
"spacegroup": 225
},
{
"id": "jvasp-8131",
"created_at": "2022-09-04T14:37:02.344331Z",
"updated_at": "2022-09-04T14:37:02.344353Z",
"structure_string": "Mg4 N2 F2\n1.0\n3.920681 0.000000 -1.508517\n-0.580416 3.877481 -1.508517\n0.001664 0.001932 5.853568\nMg N F\n4 2 2\ndirect\n0.087549 0.337550 0.175100 Mg\n0.337549 0.087549 0.675100 Mg\n0.912448 0.662449 0.824898 Mg\n0.662449 0.912450 0.324898 Mg\n0.874999 0.125000 0.749999 N\n0.124999 0.875000 0.249999 N\n0.374998 0.624999 0.749999 F\n0.624999 0.375000 0.249999 F\n",
"nsites": 8,
"nelements": 3,
"elements": [
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"N",
"F"
],
"chemical_system": "F-Mg-N",
"density": 3.0451329883981084,
"density_atomic": 0.0898765977196738,
"volume": 89.01093502617998,
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"formula_full": "Mg4 N2 F2",
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"spacegroup": 141
},
{
"id": "jvasp-43549",
"created_at": "2022-09-04T14:36:02.267251Z",
"updated_at": "2022-09-04T14:36:02.267271Z",
"structure_string": "Li2 Mn2 F8\n1.0\n3.164626 0.000218 0.001475\n-0.000385 6.311414 0.001598\n-0.445914 -0.002979 6.594584\nLi Mn F\n2 2 8\ndirect\n0.500191 0.772796 0.748095 Li\n0.499808 0.272940 0.248134 Li\n-0.000004 0.772930 0.248119 Mn\n-0.000000 0.272807 0.748114 Mn\n-0.000040 0.481276 0.248249 F\n-0.000068 0.064574 0.248039 F\n0.537474 0.272698 0.552036 F\n0.462549 0.773031 0.444183 F\n0.462497 0.272937 0.944213 F\n0.537498 0.772794 0.052030 F\n0.000034 0.564455 0.747994 F\n0.000061 0.981160 0.748209 F\n",
"nsites": 12,
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"elements": [
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"density": 3.4762182676203626,
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"volume": 131.71953937725297,
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"formula_full": "Li2 Mn2 F8",
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"formula_anonymous": "ABC4",
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"spacegroup": 12
},
{
"id": "jvasp-101160",
"created_at": "2022-09-04T14:36:35.946547Z",
"updated_at": "2022-09-04T14:36:35.946564Z",
"structure_string": "Li1 Mg1\n1.0\n3.011420 0.005020 0.000000\n-1.017169 2.834438 0.000000\n-0.000000 0.000000 4.845834\nLi Mg\n1 1\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Mg\n",
"nsites": 2,
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"elements": [
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],
"chemical_system": "Li-Mg",
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"density_atomic": 0.04832406348672748,
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"formula_full": "Li1 Mg1",
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"spacegroup": 65
},
{
"id": "jvasp-93900",
"created_at": "2022-09-04T14:36:19.898993Z",
"updated_at": "2022-09-04T14:36:19.899024Z",
"structure_string": "Ca2 Bi4\n1.0\n-0.000000 0.000000 -4.590738\n-4.760206 0.000000 -0.000000\n2.380103 8.574916 -0.000000\nCa Bi\n2 4\ndirect\n0.750000 0.099203 0.198405 Ca\n0.250000 0.900799 0.801596 Ca\n0.750000 0.434410 0.868819 Bi\n0.250000 0.565592 0.131181 Bi\n0.750000 0.742537 0.485072 Bi\n0.250000 0.257465 0.514928 Bi\n",
"nsites": 6,
"nelements": 2,
"elements": [
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"chemical_system": "Bi-Ca",
"density": 8.117891302566932,
"density_atomic": 0.03201939493903059,
"volume": 187.38642661502007,
"volume_molar": 18.807790626484355,
"formula_full": "Ca2 Bi4",
"formula_reduced": "CaBi2",
"formula_anonymous": "AB2",
"energy_above_hull": 0.3442054833333334,
"spacegroup": 63
},
{
"id": "jvasp-63927",
"created_at": "2022-09-04T14:35:58.686934Z",
"updated_at": "2022-09-04T14:35:58.686964Z",
"structure_string": "Ba4 Zn1 Fe1\n1.0\n-0.000000 4.918515 4.918515\n4.918515 -0.000000 4.918515\n4.918515 4.918515 0.000000\nBa Zn Fe\n4 1 1\ndirect\n0.126289 0.624569 0.624569 Ba\n0.624569 0.624569 0.624569 Ba\n0.624569 0.126289 0.624569 Ba\n0.624569 0.624569 0.126289 Ba\n0.000000 0.000000 0.000000 Zn\n0.250000 0.250000 0.250000 Fe\n",
"nsites": 6,
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"elements": [
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],
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"density": 4.6790322657884795,
"density_atomic": 0.02521269406995708,
"volume": 237.97536206769252,
"volume_molar": 23.88535212972682,
"formula_full": "Ba4 Zn1 Fe1",
"formula_reduced": "Ba4ZnFe",
"formula_anonymous": "ABC4",
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"spacegroup": 216
},
{
"id": "jvasp-79325",
"created_at": "2022-09-04T14:36:45.402929Z",
"updated_at": "2022-09-04T14:36:45.402950Z",
"structure_string": "Ca1 Ce1 Mg2\n1.0\n-0.000065 3.867139 3.866509\n3.866513 -0.000057 3.866499\n3.866407 3.867024 0.000049\nCa Ce Mg\n1 1 2\ndirect\n0.250000 0.249999 0.250000 Ca\n0.750001 0.750001 0.749998 Ce\n0.500000 0.500000 0.500000 Mg\n0.000001 0.999999 -0.000001 Mg\n",
"nsites": 4,
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"spacegroup": 225
},
{
"id": "jvasp-63941",
"created_at": "2022-09-04T14:36:07.729585Z",
"updated_at": "2022-09-04T14:36:07.729617Z",
"structure_string": "Ba4 Pt1 Cl1\n1.0\n0.000000 4.832791 4.832791\n4.832791 0.000000 4.832791\n4.832791 4.832791 0.000000\nBa Pt Cl\n4 1 1\ndirect\n0.124604 0.625132 0.625132 Ba\n0.625132 0.625132 0.625132 Ba\n0.625132 0.124604 0.625132 Ba\n0.625132 0.625132 0.124604 Ba\n0.000000 0.000000 0.000000 Pt\n0.250000 0.250000 0.250000 Cl\n",
"nsites": 6,
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},
{
"id": "jvasp-22547",
"created_at": "2022-09-04T14:37:29.700898Z",
"updated_at": "2022-09-04T14:37:29.700909Z",
"structure_string": "Ba1 Ga2 Te4\n1.0\n6.781679 0.019675 0.019675\n3.372586 6.057560 0.009823\n3.372586 0.009823 6.057560\nBa Ga Te\n1 2 4\ndirect\n0.750001 -0.000008 0.000007 Ba\n0.250001 0.500028 0.499971 Ga\n0.750002 0.500017 0.499982 Ga\n0.170928 0.499956 0.158071 Te\n0.329075 0.841928 0.500043 Te\n0.670864 0.158116 0.500041 Te\n0.829140 0.499957 0.841883 Te\n",
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"spacegroup": 97
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{
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"created_at": "2022-09-04T14:38:34.648895Z",
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"structure_string": "Ba1 Ga2 Te4\n1.0\n6.781578 0.019725 0.019725\n3.372581 6.057627 0.009820\n3.372581 0.009820 6.057627\nBa Ga Te\n1 2 4\ndirect\n0.750001 -0.000009 0.000007 Ba\n0.250000 0.500029 0.499971 Ga\n0.750000 0.500016 0.499983 Ga\n0.170928 0.499957 0.158071 Te\n0.329072 0.841929 0.500044 Te\n0.670865 0.158115 0.500040 Te\n0.829135 0.499959 0.841885 Te\n",
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}