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{
"id": "mp-558446",
"created_at": "2022-09-04T14:44:02.208008Z",
"structure_string": "Ag4 Hg4 S4 I4\n1.0\n4.685474 0.000000 0.000000\n0.000000 10.161083 0.000000\n0.000000 0.000000 10.370884\nAg Hg S I\n4 4 4 4\ndirect\n0.000000 0.208266 0.427923 Ag\n0.000000 0.791734 0.927923 Ag\n0.000000 0.791734 0.572077 Ag\n0.000000 0.208266 0.072077 Ag\n0.500000 0.236980 0.750000 Hg\n0.500000 0.500000 0.000000 Hg\n0.500000 0.763020 0.250000 Hg\n0.500000 0.500000 0.500000 Hg\n0.500000 0.261321 0.516693 S\n0.500000 0.738679 0.483307 S\n0.500000 0.261321 0.983307 S\n0.500000 0.738679 0.016693 S\n0.000000 0.537424 0.750000 I\n0.000000 0.995375 0.250000 I\n0.000000 0.462576 0.250000 I\n0.000000 0.004625 0.750000 I\n",
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{
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"structure_string": "Si7 Ge1\n1.0\n5.499062 0.000000 0.000000\n0.000000 5.499062 0.000000\n0.000000 0.000000 5.499062\nSi Ge\n7 1\ndirect\n0.252908 0.252908 0.252908 Si\n0.000000 0.500000 0.500000 Si\n0.500000 0.500000 0.000000 Si\n0.500000 0.000000 0.500000 Si\n0.747092 0.252908 0.747092 Si\n0.747092 0.747092 0.252908 Si\n0.252908 0.747092 0.747092 Si\n0.000000 0.000000 0.000000 Ge\n",
"nsites": 8,
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"elements": [
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"density": 2.6885641980374615,
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"volume": 166.28989101660073,
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"formula_full": "Si7 Ge1",
"formula_reduced": "Si7Ge",
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"updated_at": "2021-11-28T01:36:35.428000Z",
"spacegroup": 215
},
{
"id": "mp-1216592",
"created_at": "2022-09-04T14:44:02.341992Z",
"structure_string": "Tl1 Sb1 Se2\n1.0\n2.078841 -7.244849 0.000000\n2.078841 7.244849 0.000000\n0.000000 0.000000 4.167138\nTl Sb Se\n1 1 2\ndirect\n0.095995 0.904005 0.000000 Tl\n0.848818 0.151182 0.500000 Sb\n0.381026 0.618974 0.000000 Se\n0.674162 0.325838 0.500000 Se\n",
"nsites": 4,
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"elements": [
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"chemical_system": "Sb-Se-Tl",
"density": 6.403726340190769,
"density_atomic": 0.031867023525621874,
"volume": 125.52160689823765,
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"formula_full": "Tl1 Sb1 Se2",
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"updated_at": "2021-11-28T01:36:27.504000Z",
"spacegroup": 38
},
{
"id": "mp-29809",
"created_at": "2022-09-04T14:44:02.345720Z",
"structure_string": "Ca16 Ge8 N16\n1.0\n11.248000 0.000000 0.000000\n0.000000 11.248000 0.000000\n0.000000 0.000000 5.055874\nCa Ge N\n16 8 16\ndirect\n0.521163 0.850080 0.500000 Ca\n0.850080 0.478837 0.000000 Ca\n0.149920 0.521163 0.000000 Ca\n0.649920 0.978837 0.000000 Ca\n0.425314 0.367151 0.000000 Ca\n0.021163 0.649920 0.500000 Ca\n0.350080 0.021163 0.000000 Ca\n0.132849 0.074686 0.500000 Ca\n0.867151 0.925314 0.500000 Ca\n0.925314 0.132849 0.000000 Ca\n0.074686 0.867151 0.000000 Ca\n0.574686 0.632849 0.000000 Ca\n0.632849 0.425314 0.500000 Ca\n0.367151 0.574686 0.500000 Ca\n0.478837 0.149920 0.500000 Ca\n0.978837 0.350080 0.500000 Ca\n0.245457 0.344120 0.500000 Ge\n0.754543 0.655880 0.500000 Ge\n0.655880 0.245457 0.000000 Ge\n0.844120 0.745457 0.000000 Ge\n0.745457 0.155880 0.500000 Ge\n0.254543 0.844120 0.500000 Ge\n0.155880 0.254543 0.000000 Ge\n0.344120 0.754543 0.000000 Ge\n0.163381 0.491268 0.500000 N\n0.635867 0.410627 0.000000 N\n0.364133 0.589373 0.000000 N\n0.864133 0.910627 0.000000 N\n0.910627 0.135867 0.500000 N\n0.089373 0.864133 0.500000 N\n0.135867 0.089373 0.000000 N\n0.008732 0.336619 0.000000 N\n0.336619 0.991268 0.500000 N\n0.663381 0.008732 0.500000 N\n0.410627 0.364133 0.500000 N\n0.991268 0.663381 0.000000 N\n0.491268 0.836619 0.000000 N\n0.508732 0.163381 0.000000 N\n0.836619 0.508732 0.500000 N\n0.589373 0.635867 0.500000 N\n",
"nsites": 40,
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"elements": [
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],
"chemical_system": "Ca-Ge-N",
"density": 3.755028451757961,
"density_atomic": 0.06253355716601568,
"volume": 639.656559018496,
"volume_molar": 9.630254591166576,
"formula_full": "Ca16 Ge8 N16",
"formula_reduced": "Ca2GeN2",
"formula_anonymous": "AB2C2",
"energy": -240.4559848,
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"updated_at": "2021-11-28T01:36:24.359000Z",
"spacegroup": 135
},
{
"id": "mp-1172968",
"created_at": "2022-09-04T14:44:02.346802Z",
"structure_string": "Li4 Mn2 P2 O8 F2\n1.0\n5.448894 0.000000 0.000000\n-0.473974 5.444479 0.000000\n-2.161126 -2.418596 6.802807\nLi Mn P O F\n4 2 2 8 2\ndirect\n0.413142 0.752449 0.848019 Li\n0.868455 0.550678 0.153451 Li\n0.000860 0.499367 0.514650 Li\n0.551164 0.194764 0.169062 Li\n0.997711 0.004200 0.990983 Mn\n0.018567 0.018009 0.513422 Mn\n0.631221 0.345355 0.761632 P\n0.375099 0.659702 0.230311 P\n0.208657 0.726904 0.368894 O\n0.780414 0.275109 0.614401 O\n0.669038 0.666770 0.334909 O\n0.350955 0.855361 0.112731 O\n0.656399 0.161096 0.889382 O\n0.747367 0.629764 0.913322 O\n0.340761 0.347223 0.658745 O\n0.258501 0.376328 0.087782 O\n0.909214 0.179187 0.271619 F\n0.090840 0.829850 0.725274 F\n",
"nsites": 18,
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"elements": [
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"Mn",
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"F"
],
"chemical_system": "F-Li-Mn-O-P",
"density": 3.0080028169944337,
"density_atomic": 0.08919071977355397,
"volume": 201.81471845613692,
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"formula_full": "Li4 Mn2 P2 O8 F2",
"formula_reduced": "Li2MnPO4F",
"formula_anonymous": "ABCD2E4",
"energy": -128.59803334999998,
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"updated_at": "2021-11-28T01:36:22.354000Z",
"spacegroup": 1
},
{
"id": "mp-1202232",
"created_at": "2022-09-04T14:44:02.347983Z",
"structure_string": "Li2 Mn2 P8 O28\n1.0\n6.679473 5.606276 0.000000\n-6.679473 5.606276 0.000000\n0.000000 4.898143 7.513855\nLi Mn P O\n2 2 8 28\ndirect\n0.361782 0.638218 0.750000 Li\n0.638218 0.361782 0.250000 Li\n0.500000 0.000000 0.000000 Mn\n0.000000 0.500000 0.500000 Mn\n0.212816 0.312670 0.692733 P\n0.687330 0.787184 0.807267 P\n0.787184 0.687330 0.307267 P\n0.312670 0.212816 0.192733 P\n0.280533 0.855703 0.424231 P\n0.144297 0.719467 0.075769 P\n0.719467 0.144297 0.575769 P\n0.855703 0.280533 0.924231 P\n0.034770 0.239364 0.875275 O\n0.760636 0.965230 0.624725 O\n0.965230 0.760636 0.124725 O\n0.239364 0.034770 0.375275 O\n0.260508 0.158211 0.675249 O\n0.841789 0.739492 0.824751 O\n0.739492 0.841789 0.324751 O\n0.158211 0.260508 0.175249 O\n0.350993 0.436049 0.700307 O\n0.563951 0.649007 0.799693 O\n0.649007 0.563951 0.299693 O\n0.436049 0.350993 0.200307 O\n0.175301 0.408802 0.534967 O\n0.591198 0.824699 0.965033 O\n0.824699 0.591198 0.465033 O\n0.408802 0.175301 0.034967 O\n0.355879 0.834545 0.555305 O\n0.165455 0.644121 0.944695 O\n0.644121 0.165455 0.444695 O\n0.834545 0.355879 0.055305 O\n0.402484 0.859271 0.249700 O\n0.140729 0.597516 0.250300 O\n0.597516 0.140729 0.750300 O\n0.859271 0.402484 0.749700 O\n0.101764 0.711145 0.514082 O\n0.288855 0.898236 0.985918 O\n0.898236 0.288855 0.485918 O\n0.711145 0.101764 0.014082 O\n",
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],
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"formula_full": "Li2 Mn2 P8 O28",
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"spacegroup": 15
},
{
"id": "mp-557981",
"created_at": "2022-09-04T14:44:02.462713Z",
"structure_string": "K24 Co24 P24 O96\n1.0\n0.000000 0.000000 -8.631930\n-9.222296 -15.973409 0.000000\n-9.222135 15.973316 0.000000\nK Co P O\n24 24 24 96\ndirect\n0.481831 0.520452 0.524233 K\n0.481833 0.475768 0.996220 K\n0.481834 0.003782 0.479548 K\n0.981831 0.479548 0.475767 K\n0.981833 0.524232 0.003780 K\n0.981834 0.996218 0.520452 K\n0.485853 0.137558 0.334301 K\n0.485855 0.665700 0.803253 K\n0.485850 0.196750 0.862446 K\n0.985853 0.862442 0.665699 K\n0.985855 0.334300 0.196747 K\n0.985850 0.803250 0.137554 K\n0.477760 0.848844 0.180362 K\n0.477749 0.819632 0.668479 K\n0.477755 0.331516 0.151154 K\n0.977760 0.151156 0.819638 K\n0.977749 0.180368 0.331521 K\n0.977755 0.668484 0.848846 K\n0.455828 0.333390 0.666698 K\n0.955828 0.666610 0.333302 K\n0.955130 0.333394 0.666699 K\n0.455130 0.666606 0.333301 K\n0.499668 0.000001 0.000002 K\n0.999668 -0.000001 0.999998 K\n0.297171 0.329276 0.330489 Co\n0.297171 0.669515 0.998789 Co\n0.297167 0.001212 0.670727 Co\n0.797171 0.670724 0.669511 Co\n0.797171 0.330485 0.001211 Co\n0.797167 0.998788 0.329273 Co\n0.162832 0.990999 0.163600 Co\n0.162821 0.836405 0.827407 Co\n0.162843 0.172601 0.008999 Co\n0.662832 0.009001 0.836400 Co\n0.662821 0.163595 0.172593 Co\n0.662843 0.827399 0.991001 Co\n0.172388 0.165884 0.513457 Co\n0.172399 0.486548 0.652427 Co\n0.172392 0.347575 0.834120 Co\n0.672388 0.834116 0.486543 Co\n0.672399 0.513452 0.347573 Co\n0.672392 0.652425 0.165880 Co\n0.170080 0.821951 0.323659 Co\n0.170077 0.676342 0.498293 Co\n0.170083 0.501704 0.178046 Co\n0.670080 0.178049 0.676341 Co\n0.670077 0.323658 0.501707 Co\n0.670083 0.498296 0.821954 Co\n0.275915 0.156608 0.166117 P\n0.275967 0.833872 0.990472 P\n0.275928 0.009536 0.843412 P\n0.775915 0.843392 0.833883 P\n0.775967 0.166128 0.009528 P\n0.775928 0.990464 0.156588 P\n0.285327 0.318669 0.494164 P\n0.285309 0.505833 0.824475 P\n0.285321 0.175525 0.681364 P\n0.785327 0.681331 0.505836 P\n0.785309 0.494167 0.175525 P\n0.785321 0.824475 0.318636 P\n0.193034 0.003321 0.338816 P\n0.193046 0.661167 0.664501 P\n0.193042 0.335493 0.996676 P\n0.693034 0.996679 0.661184 P\n0.693046 0.338833 0.335499 P\n0.693042 0.664507 0.003324 P\n0.285548 0.657409 0.163656 P\n0.285545 0.836336 0.493753 P\n0.285557 0.506247 0.342601 P\n0.785548 0.342591 0.836344 P\n0.785545 0.163664 0.506247 P\n0.785557 0.493753 0.657399 P\n0.442508 0.141958 0.188475 O\n0.442489 0.811507 0.953467 O\n0.442481 0.046528 0.858043 O\n0.942508 0.858042 0.811525 O\n0.942489 0.188493 0.046533 O\n0.942481 0.953472 0.141957 O\n0.159835 0.109689 0.192858 O\n0.159853 0.807123 0.916808 O\n0.159829 0.083160 0.890307 O\n0.659835 0.890311 0.807142 O\n0.659853 0.192877 0.083192 O\n0.659829 0.916840 0.109693 O\n0.219459 0.289236 0.404830 O\n0.219455 0.595165 0.884411 O\n0.219459 0.115594 0.710756 O\n0.719459 0.710764 0.595170 O\n0.719455 0.404835 0.115589 O\n0.719459 0.884406 0.289244 O\n0.264454 0.929479 0.052971 O\n0.264453 0.947023 0.876523 O\n0.264460 0.123493 0.070514 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O\n0.950897 0.380329 0.848364 O\n0.950908 0.151637 0.531971 O\n0.950871 0.468034 0.619674 O\n0.182966 0.620226 0.206618 O\n0.182965 0.793380 0.413606 O\n0.182948 0.586395 0.379770 O\n0.682966 0.379774 0.793382 O\n0.682965 0.206620 0.586394 O\n0.682948 0.413605 0.620230 O\n",
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"formula_full": "K24 Co24 P24 O96",
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