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{
"id": "jvasp-99383",
"created_at": "2022-09-04T14:36:18.384336Z",
"updated_at": "2022-09-04T14:36:18.384363Z",
"structure_string": "Ca2 Mg4\n1.0\n5.347818 -0.000000 3.087564\n1.782606 5.041971 3.087564\n-0.000000 -0.000000 6.175128\nCa Mg\n2 4\ndirect\n0.750001 0.750000 0.749999 Ca\n0.500001 0.500000 0.499999 Ca\n0.125001 0.625000 0.124999 Mg\n0.125000 0.125000 0.125000 Mg\n0.625000 0.125000 0.124999 Mg\n0.125000 0.125000 0.625000 Mg\n",
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{
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"updated_at": "2022-09-04T14:38:34.890674Z",
"structure_string": "Ca2 Mg2 Si4 O12\n1.0\n5.393403 0.149751 1.235097\n1.505519 6.819314 0.405220\n0.195362 -0.278579 6.986993\nCa Mg Si O\n2 2 4 12\ndirect\n0.750000 0.893603 0.106397 Ca\n0.250000 0.106396 0.893603 Ca\n0.250000 0.761640 0.238359 Mg\n0.749999 0.238359 0.761641 Mg\n0.295504 0.615035 0.780850 Si\n0.204495 0.219150 0.384965 Si\n0.704495 0.384964 0.219151 Si\n0.795504 0.780849 0.615036 Si\n0.609099 0.611520 0.160898 O\n0.444280 0.329273 0.365310 O\n0.890900 0.839102 0.388480 O\n0.816095 0.222485 0.032548 O\n0.109099 0.160897 0.611520 O\n0.944280 0.365310 0.329274 O\n0.316096 0.032547 0.222485 O\n0.555719 0.670726 0.634690 O\n0.683904 0.967452 0.777515 O\n0.390900 0.388479 0.839102 O\n0.183904 0.777514 0.967453 O\n0.055720 0.634689 0.670727 O\n",
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"formula_full": "Ca2 Mg2 Si4 O12",
"formula_reduced": "CaMg(SiO3)2",
"formula_anonymous": "ABC2D6",
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"spacegroup": 15
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{
"id": "jvasp-120485",
"created_at": "2022-09-04T14:38:50.959599Z",
"updated_at": "2022-09-04T14:38:50.959623Z",
"structure_string": "Ca2 Mg2 P2 O8 F2\n1.0\n5.328606 -0.026101 1.242889\n-1.883318 4.984760 1.242889\n0.011472 0.016511 6.929326\nCa Mg P O F\n2 2 2 8 2\ndirect\n0.662468 0.337532 0.750001 Ca\n0.337532 0.662468 0.250000 Ca\n-0.000000 -0.000000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.320739 0.679260 0.750001 P\n0.679261 0.320740 0.250000 P\n0.598442 0.742683 0.588233 O\n0.401558 0.257317 0.411768 O\n0.257317 0.401558 0.911768 O\n0.742683 0.598442 0.088232 O\n0.328827 0.890163 0.868828 O\n0.671173 0.109837 0.131173 O\n0.109836 0.671173 0.631174 O\n0.890164 0.328827 0.368827 O\n0.915552 0.084449 0.750000 F\n0.084448 0.915551 0.250000 F\n",
"nsites": 16,
"nelements": 5,
"elements": [
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"F"
],
"chemical_system": "Ca-F-Mg-O-P",
"density": 3.2280007179645334,
"density_atomic": 0.08719561900543539,
"volume": 183.49545748396636,
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"formula_full": "Ca2 Mg2 P2 O8 F2",
"formula_reduced": "CaMgPO4F",
"formula_anonymous": "ABCDE4",
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"spacegroup": 15
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{
"id": "jvasp-96682",
"created_at": "2022-09-04T14:35:44.577903Z",
"updated_at": "2022-09-04T14:35:44.577925Z",
"structure_string": "Ca2 Mg2 As2 O8 F2\n1.0\n5.474204 -0.007128 -1.337167\n-1.966747 5.108705 -1.337167\n-0.012221 -0.017776 7.113759\nCa Mg As O F\n2 2 2 8 2\ndirect\n0.835911 0.671225 0.750974 Ca\n0.171225 0.335912 0.250974 Ca\n0.503551 0.003569 0.000969 Mg\n0.503569 0.003551 0.500969 Mg\n0.824702 0.682427 0.250975 As\n0.182426 0.324703 0.750976 As\n0.243849 0.622178 0.927104 O\n0.603304 0.674702 0.382149 O\n0.832423 0.903837 0.119811 O\n0.763250 0.384948 0.074840 O\n0.174702 0.103304 0.882150 O\n0.403836 0.332423 0.619811 O\n0.122178 0.743849 0.427105 O\n0.884947 0.263250 0.574840 O\n0.421499 0.085621 0.250972 F\n0.585620 0.921499 0.750972 F\n",
"nsites": 16,
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"elements": [
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],
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"density_atomic": 0.08057049850013359,
"volume": 198.58385262409007,
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"formula_full": "Ca2 Mg2 As2 O8 F2",
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"formula_anonymous": "ABCDE4",
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"spacegroup": 15
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{
"id": "jvasp-10075",
"created_at": "2022-09-04T14:38:13.525105Z",
"updated_at": "2022-09-04T14:38:13.525146Z",
"structure_string": "Ca2 Mg2 As2 O8 F2\n1.0\n5.474670 -0.007016 -1.337521\n-1.966809 5.109180 -1.337521\n-0.012334 -0.017940 7.115142\nCa Mg As O F\n2 2 2 8 2\ndirect\n0.167708 0.332292 0.250000 Ca\n0.832293 0.667707 0.750000 Ca\n0.500000 -0.000000 -0.000000 Mg\n0.500000 -0.000000 0.500000 Mg\n0.821166 0.678833 0.250000 As\n0.178834 0.321166 0.750000 As\n0.759716 0.381335 0.073932 O\n0.118664 0.740284 0.426068 O\n0.171143 0.099803 0.881166 O\n0.400197 0.328857 0.618833 O\n0.828857 0.900196 0.118833 O\n0.599803 0.671142 0.381167 O\n0.240284 0.618664 0.926068 O\n0.881336 0.259716 0.573932 O\n0.417973 0.082027 0.250000 F\n0.582027 0.917973 0.750000 F\n",
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"elements": [
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"density": 3.7163431797545194,
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"formula_full": "Ca2 Mg2 As2 O8 F2",
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{
"id": "jvasp-79483",
"created_at": "2022-09-04T14:37:17.679740Z",
"updated_at": "2022-09-04T14:37:17.679760Z",
"structure_string": "Ca2 Mg2\n1.0\n5.568279 0.000000 -0.000000\n0.000000 3.935838 0.000000\n-0.000000 0.000000 5.568772\nCa Mg\n2 2\ndirect\n0.750000 0.500000 0.249941 Ca\n0.250000 0.500000 0.750058 Ca\n0.750000 0.000000 0.749937 Mg\n0.250000 0.000000 0.250063 Mg\n",
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"elements": [
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"volume": 122.04433888467346,
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"formula_full": "Ca2 Mg2",
"formula_reduced": "CaMg",
"formula_anonymous": "AB",
"energy_above_hull": 0.2141414999999999,
"spacegroup": 221
},
{
"id": "jvasp-78569",
"created_at": "2022-09-04T14:37:15.874517Z",
"updated_at": "2022-09-04T14:37:15.874540Z",
"structure_string": "Ca2 Mg2\n1.0\n5.573274 0.000000 0.000000\n0.000000 3.929295 0.000000\n-0.000000 0.000000 5.573738\nCa Mg\n2 2\ndirect\n0.749999 0.499999 0.250111 Ca\n0.250000 0.499999 0.749889 Ca\n0.749999 0.000000 0.750137 Mg\n0.250000 0.000000 0.249863 Mg\n",
"nsites": 4,
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"density": 1.7517766031250526,
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"spacegroup": 221
},
{
"id": "jvasp-78805",
"created_at": "2022-09-04T14:37:09.944758Z",
"updated_at": "2022-09-04T14:37:09.944776Z",
"structure_string": "Ca2 Mg2\n1.0\n3.673786 0.000000 -0.000000\n-1.836893 3.181592 0.000000\n0.000000 0.000000 11.050203\nCa Mg\n2 2\ndirect\n0.666668 0.333333 0.645100 Ca\n0.333334 0.666667 0.354900 Ca\n0.333334 0.666667 0.891255 Mg\n0.666668 0.333333 0.108745 Mg\n",
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"spacegroup": 164
},
{
"id": "jvasp-78807",
"created_at": "2022-09-04T14:37:10.037159Z",
"updated_at": "2022-09-04T14:37:10.037180Z",
"structure_string": "Ca2 Mg2\n1.0\n5.545866 0.000000 0.000000\n0.000000 5.558475 0.000000\n0.000000 0.000000 3.964534\nCa Mg\n2 2\ndirect\n0.000000 0.000000 -0.000032 Ca\n0.500000 0.500000 0.000032 Ca\n0.500000 0.000000 0.500001 Mg\n0.000000 0.500000 0.499998 Mg\n",
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},
{
"id": "jvasp-80510",
"created_at": "2022-09-04T14:36:48.638212Z",
"updated_at": "2022-09-04T14:36:48.638235Z",
"structure_string": "Ca2 Mg2\n1.0\n5.569026 0.000000 -0.000000\n0.000000 3.932860 0.000000\n0.000000 0.000000 5.568914\nCa Mg\n2 2\ndirect\n0.750001 0.500000 0.250040 Ca\n0.250000 0.500000 0.749959 Ca\n0.750001 0.000000 0.750093 Mg\n0.250000 0.000000 0.249907 Mg\n",
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{
"id": "jvasp-100152",
"created_at": "2022-09-04T14:36:36.815123Z",
"updated_at": "2022-09-04T14:36:36.815144Z",
"structure_string": "Ca2 Mg2\n1.0\n3.929097 0.000000 0.000000\n0.000000 5.573696 0.000000\n0.000000 -0.000000 5.574151\nCa Mg\n2 2\ndirect\n0.500000 0.750001 0.250125 Ca\n0.500000 0.250000 0.749875 Ca\n0.000000 0.750001 0.750195 Mg\n0.000000 0.250000 0.249805 Mg\n",
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{
"id": "jvasp-41700",
"created_at": "2022-09-04T14:37:41.510441Z",
"updated_at": "2022-09-04T14:37:41.510463Z",
"structure_string": "Ca2 Mg1 Tl1\n1.0\n-0.000000 3.859515 3.859515\n3.859515 -0.000000 3.859515\n3.859515 3.859515 0.000000\nCa Mg Tl\n2 1 1\ndirect\n0.499999 0.499999 0.499999 Ca\n0.000000 0.000000 0.000000 Ca\n0.250001 0.250001 0.250001 Mg\n0.750000 0.750000 0.750000 Tl\n",
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"formula_full": "Ca2 Mg1 Tl1",
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"formula_anonymous": "ABC2",
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"spacegroup": 225
}
]
}