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{
"id": "mp-1186252",
"created_at": "2022-09-04T14:44:10.328308Z",
"structure_string": "Nd4 Mg2\n1.0\n1.900728 6.752699 0.000000\n-1.900728 6.752699 0.000000\n0.000000 2.111899 7.384427\nNd Mg\n4 2\ndirect\n0.852620 0.852620 0.560977 Nd\n0.147380 0.147380 0.439023 Nd\n0.833217 0.833217 0.095461 Nd\n0.166783 0.166783 0.904539 Nd\n0.490356 0.490356 0.774389 Mg\n0.509644 0.509644 0.225611 Mg\n",
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{
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"updated_at": "2021-11-28T01:36:28.602000Z",
"spacegroup": 221
},
{
"id": "mp-1192298",
"created_at": "2022-09-04T14:44:10.244257Z",
"structure_string": "Mn2 Mo2 H4 Se2 O14\n1.0\n5.075022 0.039202 -0.622399\n-2.425020 6.442664 -0.238216\n0.082703 -0.004145 9.155138\nMn Mo H Se O\n2 2 4 2 14\ndirect\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.205484 0.907478 0.600856 Mo\n0.794516 0.092522 0.399144 Mo\n0.592242 0.629287 0.865790 H\n0.407758 0.370713 0.134210 H\n0.451348 0.738176 0.982387 H\n0.548652 0.261824 0.017613 H\n0.151822 0.690217 0.245456 Se\n0.848178 0.309783 0.754544 Se\n0.626395 0.740991 0.944213 O\n0.373605 0.259009 0.055787 O\n0.213423 0.782484 0.079406 O\n0.786577 0.217516 0.920594 O\n0.343359 0.532606 0.274533 O\n0.656641 0.467394 0.725467 O\n0.375809 0.912360 0.376931 O\n0.624191 0.087640 0.623069 O\n0.261661 0.667004 0.607126 O\n0.738339 0.332996 0.392874 O\n0.843062 0.811871 0.491332 O\n0.156938 0.188129 0.508668 O\n0.147323 0.967364 0.780259 O\n0.852677 0.032636 0.219741 O\n",
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"elements": [
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"chemical_system": "H-Mn-Mo-O-Se",
"density": 3.7997629587090125,
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"formula_full": "Mn2 Mo2 H4 Se2 O14",
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"energy": -169.60420701,
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"updated_at": "2021-11-28T01:36:35.599000Z",
"spacegroup": 2
},
{
"id": "mp-570571",
"created_at": "2022-09-04T14:44:10.255382Z",
"structure_string": "Th8 Mg16\n1.0\n3.037490 -5.261088 0.000000\n3.037490 5.261088 0.000000\n0.000000 0.000000 19.594166\nTh Mg\n8 16\ndirect\n0.333333 0.666667 0.843522 Th\n0.000000 0.000000 0.091891 Th\n0.000000 0.000000 0.908109 Th\n0.666667 0.333333 0.156478 Th\n0.000000 0.000000 0.591891 Th\n0.666667 0.333333 0.343522 Th\n0.000000 0.000000 0.408109 Th\n0.333333 0.666667 0.656478 Th\n0.500000 0.500000 0.500000 Mg\n0.838601 0.161399 0.750000 Mg\n0.666667 0.333333 0.873844 Mg\n0.161399 0.322798 0.250000 Mg\n0.322798 0.161399 0.750000 Mg\n0.838601 0.677202 0.750000 Mg\n0.500000 0.000000 0.500000 Mg\n0.677202 0.838601 0.250000 Mg\n0.500000 0.500000 0.000000 Mg\n0.161399 0.838601 0.250000 Mg\n0.333333 0.666667 0.373844 Mg\n0.000000 0.500000 0.000000 Mg\n0.666667 0.333333 0.626156 Mg\n0.000000 0.500000 0.500000 Mg\n0.333333 0.666667 0.126156 Mg\n0.500000 0.000000 0.000000 Mg\n",
"nsites": 24,
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"elements": [
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],
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"density": 5.953247349559461,
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"volume": 626.2492253139613,
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"formula_full": "Th8 Mg16",
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"formula_anonymous": "AB2",
"energy": -84.41574113,
"energy_per_atom": -3.5173225470833334,
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"updated_at": "2021-11-28T01:36:30.644000Z",
"spacegroup": 194
},
{
"id": "mp-685156",
"created_at": "2022-09-04T14:44:10.260580Z",
"structure_string": "Mo4 O12\n1.0\n5.395316 0.000000 0.000000\n0.000000 5.552053 0.000000\n0.000000 1.806385 7.628514\nMo O\n4 12\ndirect\n0.252437 0.012975 0.012917 Mo\n0.747563 0.512975 0.012917 Mo\n0.722993 0.349454 0.507472 Mo\n0.277007 0.849454 0.507472 Mo\n0.436377 0.118386 0.560155 O\n0.493135 0.251721 0.953263 O\n0.675297 0.427845 0.260679 O\n0.324703 0.927845 0.260679 O\n0.506865 0.751721 0.953263 O\n0.563623 0.618386 0.560155 O\n0.053215 0.532503 0.498482 O\n0.911917 0.087100 0.672783 O\n0.990641 0.271216 0.013448 O\n0.009359 0.771216 0.013448 O\n0.088083 0.587100 0.672783 O\n0.946785 0.032503 0.498482 O\n",
"nsites": 16,
"nelements": 2,
"elements": [
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],
"chemical_system": "Mo-O",
"density": 4.1838366427068445,
"density_atomic": 0.07001797490293342,
"volume": 228.512750078547,
"volume_molar": 8.600849665173193,
"formula_full": "Mo4 O12",
"formula_reduced": "MoO3",
"formula_anonymous": "AB3",
"energy": -121.26299723,
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},
{
"id": "mp-768595",
"created_at": "2022-09-04T14:44:12.184568Z",
"structure_string": "Mn3 Fe3 Co2 O16\n1.0\n2.929230 5.117677 0.000000\n-2.929230 5.117677 0.000000\n0.000000 0.189938 8.673993\nMn Fe Co O\n3 3 2 16\ndirect\n0.830061 0.830061 0.208164 Mn\n0.660663 0.168400 0.710821 Mn\n0.168400 0.660663 0.710821 Mn\n0.831763 0.331571 0.204703 Fe\n0.331571 0.831763 0.204703 Fe\n0.166032 0.166032 0.707625 Fe\n0.667535 0.667535 0.489358 Co\n0.332655 0.332655 0.988207 Co\n0.825015 0.346871 0.599925 O\n0.527244 0.527244 0.348716 O\n0.671307 0.671307 0.093854 O\n0.993922 0.993922 0.311062 O\n0.995268 0.995268 0.814522 O\n0.346871 0.825015 0.599925 O\n0.951661 0.533317 0.346254 O\n0.533317 0.951661 0.346254 O\n0.174179 0.174179 0.100118 O\n0.831108 0.831108 0.602134 O\n0.481280 0.048524 0.846127 O\n0.048524 0.481280 0.846127 O\n0.339150 0.339150 0.598299 O\n0.652694 0.168913 0.098922 O\n0.476652 0.476652 0.840459 O\n0.168913 0.652694 0.098922 O\n",
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"formula_full": "Mn3 Fe3 Co2 O16",
"formula_reduced": "Mn3Fe3(CoO8)2",
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"energy": -178.65177709,
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},
{
"id": "mp-1217637",
"created_at": "2022-09-04T14:44:12.274601Z",
"structure_string": "Tb4 Si7\n1.0\n0.000000 0.008712 4.102910\n3.995247 0.000000 0.000000\n0.000000 13.621464 0.026648\nTb Si\n4 7\ndirect\n0.010747 0.750000 0.376378 Tb\n0.517802 0.250000 0.872993 Tb\n0.516201 0.750000 0.121258 Tb\n0.007958 0.250000 0.622528 Tb\n0.513157 0.250000 0.291227 Si\n0.027395 0.750000 0.779298 Si\n0.014485 0.250000 0.207885 Si\n0.509315 0.250000 0.462572 Si\n0.012996 0.750000 0.948791 Si\n0.019640 0.250000 0.038257 Si\n0.508306 0.750000 0.561013 Si\n",
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"volume": 223.28400195789123,
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{
"id": "mp-760226",
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"structure_string": "Nb12 O8 F20\n1.0\n6.069239 0.000000 0.000000\n0.000000 8.153714 0.000000\n0.000000 0.000000 13.411342\nNb O F\n12 8 20\ndirect\n0.000000 0.019805 0.128517 Nb\n0.219662 0.237902 0.237672 Nb\n0.780338 0.237902 0.237672 Nb\n0.280338 0.262098 0.737672 Nb\n0.719662 0.262098 0.737672 Nb\n0.500000 0.480195 0.628517 Nb\n0.500000 0.519805 0.371483 Nb\n0.280338 0.737902 0.262328 Nb\n0.719662 0.737902 0.262328 Nb\n0.219662 0.762098 0.762328 Nb\n0.780338 0.762098 0.762328 Nb\n0.000000 0.980195 0.871483 Nb\n0.243869 0.011113 0.769068 O\n0.756131 0.011113 0.769068 O\n0.256131 0.488887 0.269068 O\n0.743869 0.488887 0.269068 O\n0.256131 0.511113 0.730932 O\n0.743869 0.511113 0.730932 O\n0.243869 0.988887 0.230932 O\n0.756131 0.988887 0.230932 O\n0.207766 0.000000 0.000000 F\n0.792234 0.000000 0.000000 F\n0.500000 0.203908 0.612710 F\n0.500000 0.241324 0.349329 F\n0.000000 0.211866 0.356844 F\n0.000000 0.230565 0.643334 F\n0.500000 0.269435 0.143334 F\n0.500000 0.288134 0.856844 F\n0.000000 0.258676 0.849329 F\n0.000000 0.296092 0.112710 F\n0.292234 0.500000 0.500000 F\n0.707766 0.500000 0.500000 F\n0.000000 0.703908 0.887290 F\n0.000000 0.741324 0.150671 F\n0.500000 0.711866 0.143156 F\n0.500000 0.730565 0.856666 F\n0.000000 0.769435 0.356666 F\n0.000000 0.788134 0.643156 F\n0.500000 0.758676 0.650671 F\n0.500000 0.796092 0.387290 F\n",
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{
"id": "mp-1203769",
"created_at": "2022-09-04T14:44:12.421921Z",
"structure_string": "Cs4 Co6 N48\n1.0\n5.721770 0.000000 0.000000\n0.000000 11.276135 0.000000\n0.000000 6.750043 14.748597\nCs Co N\n4 6 48\ndirect\n0.666843 0.050983 0.345975 Cs\n0.833157 0.050983 0.845975 Cs\n0.333157 0.949017 0.654025 Cs\n0.166843 0.949017 0.154025 Cs\n0.500000 0.500000 0.500000 Co\n0.000000 0.500000 0.000000 Co\n0.999536 0.497205 0.393288 Co\n0.500464 0.497205 0.893288 Co\n0.000464 0.502795 0.606712 Co\n0.499536 0.502795 0.106712 Co\n0.309536 0.396043 0.440480 N\n0.190464 0.396043 0.940480 N\n0.690464 0.603957 0.559520 N\n0.809536 0.603957 0.059520 N\n0.167939 0.608197 0.472083 N\n0.332061 0.608197 0.972083 N\n0.832061 0.391803 0.527917 N\n0.667939 0.391803 0.027917 N\n0.688409 0.602276 0.379856 N\n0.811591 0.602276 0.879856 N\n0.311591 0.397724 0.620144 N\n0.188409 0.397724 0.120144 N\n0.128178 0.627691 0.274238 N\n0.371822 0.627691 0.774238 N\n0.871822 0.372309 0.725762 N\n0.628178 0.372309 0.225762 N\n0.343624 0.287374 0.446241 N\n0.156376 0.287374 0.946241 N\n0.656376 0.712626 0.553759 N\n0.843624 0.712626 0.053759 N\n0.158705 0.726307 0.434437 N\n0.341295 0.726307 0.934437 N\n0.841295 0.273693 0.565563 N\n0.658705 0.273693 0.065563 N\n0.662123 0.713680 0.326118 N\n0.837877 0.713680 0.826118 N\n0.337877 0.286320 0.673882 N\n0.162123 0.286320 0.173882 N\n0.251315 0.624016 0.216179 N\n0.248685 0.624016 0.716179 N\n0.748685 0.375984 0.783821 N\n0.751315 0.375984 0.283821 N\n0.374380 0.181928 0.451702 N\n0.125620 0.181928 0.951702 N\n0.625620 0.818072 0.548298 N\n0.874380 0.818072 0.048298 N\n0.148453 0.839597 0.397316 N\n0.351547 0.839597 0.897316 N\n0.851547 0.160403 0.602684 N\n0.648453 0.160403 0.102684 N\n0.637857 0.821581 0.272916 N\n0.862143 0.821581 0.772916 N\n0.362143 0.178419 0.727084 N\n0.137857 0.178419 0.227084 N\n0.375151 0.630600 0.156088 N\n0.124849 0.630600 0.656088 N\n0.624849 0.369400 0.843912 N\n0.875151 0.369400 0.343912 N\n",
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"spacegroup": 14
},
{
"id": "mp-1025253",
"created_at": "2022-09-04T14:44:12.442134Z",
"structure_string": "Tb1 Ti2 Ga4\n1.0\n-3.392526 3.392526 2.723661\n3.392526 -3.392526 2.723661\n3.392526 3.392526 -2.723661\nTb Ti Ga\n1 2 4\ndirect\n0.000000 0.000000 0.000000 Tb\n0.250000 0.750000 0.500000 Ti\n0.750000 0.250000 0.500000 Ti\n0.302723 0.302723 0.605445 Ga\n0.697277 0.697277 0.394555 Ga\n0.697277 0.302723 0.000000 Ga\n0.302723 0.697277 0.000000 Ga\n",
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},
{
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"structure_string": "Mg14 Ga1 Ni1\n1.0\n3.128105 -5.369899 0.000000\n3.128105 5.369899 0.000000\n0.000000 0.000000 9.926219\nMg Ga Ni\n14 1 1\ndirect\n0.834253 0.165747 0.000000 Mg\n0.334996 0.665004 0.000000 Mg\n0.336908 0.160809 0.500000 Mg\n0.333803 0.168271 0.000000 Mg\n0.839191 0.663092 0.500000 Mg\n0.831729 0.666197 0.000000 Mg\n0.157542 0.333373 0.269292 Mg\n0.157542 0.333373 0.730708 Mg\n0.666627 0.842458 0.269292 Mg\n0.666627 0.842458 0.730708 Mg\n0.671665 0.328335 0.260185 Mg\n0.671665 0.328335 0.739815 Mg\n0.168550 0.831450 0.251539 Mg\n0.168550 0.831450 0.748461 Mg\n0.328967 0.671033 0.500000 Ga\n0.831392 0.168608 0.500000 Ni\n",
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"elements": [
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"formula_full": "Mg14 Ga1 Ni1",
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},
{
"id": "mp-556797",
"created_at": "2022-09-04T14:44:02.038362Z",
"structure_string": "K4 Si6 Sn2 O18\n1.0\n5.824399 -5.164155 0.000000\n5.824399 5.164155 0.000000\n1.245645 0.000000 7.683781\nK Si Sn O\n4 6 2 18\ndirect\n0.010179 0.226661 0.771825 K\n0.501663 0.501663 0.501663 K\n0.771825 0.010179 0.226661 K\n0.226661 0.771825 0.010179 K\n0.451157 0.982141 0.555130 Si\n0.555130 0.451157 0.982141 Si\n0.487493 0.104589 0.898697 Si\n0.104589 0.898697 0.487493 Si\n0.982141 0.555130 0.451157 Si\n0.898697 0.487493 0.104589 Si\n0.254394 0.254394 0.254394 Sn\n0.773512 0.773512 0.773512 Sn\n0.899798 0.677381 0.991463 O\n0.557055 0.643483 0.875435 O\n0.081649 0.364970 0.078117 O\n0.151041 0.410077 0.451482 O\n0.517375 0.313232 0.847055 O\n0.875435 0.557055 0.643483 O\n0.991463 0.899798 0.677381 O\n0.078117 0.081649 0.364970 O\n0.364970 0.078117 0.081649 O\n0.677381 0.991463 0.899798 O\n0.748899 0.376851 0.047893 O\n0.410077 0.451482 0.151041 O\n0.643483 0.875435 0.557055 O\n0.047893 0.748899 0.376851 O\n0.451482 0.151041 0.410077 O\n0.313232 0.847055 0.517375 O\n0.847055 0.517375 0.313232 O\n0.376851 0.047893 0.748899 O\n",
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],
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"volume": 462.2270545723845,
"volume_molar": 9.278654619050336,
"formula_full": "K4 Si6 Sn2 O18",
"formula_reduced": "K2Si3SnO9",
"formula_anonymous": "AB2C3D9",
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"updated_at": "2021-11-28T01:36:24.512000Z",
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}
]
}