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{
"id": "mp-18310",
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"structure_string": "Si6 Ag6 Sn4 P12\n1.0\n-5.236954 5.236954 5.236954\n5.236954 -5.236954 5.236954\n5.236954 5.236954 -5.236954\nSi Ag Sn P\n6 6 4 12\ndirect\n0.250000 0.750000 0.500000 Si\n0.750000 0.500000 0.250000 Si\n0.750000 0.250000 0.500000 Si\n0.500000 0.250000 0.750000 Si\n0.500000 0.750000 0.250000 Si\n0.250000 0.500000 0.750000 Si\n0.198949 0.000000 0.198949 Ag\n0.000000 0.801051 0.801051 Ag\n0.000000 0.198949 0.198949 Ag\n0.801051 0.801051 0.000000 Ag\n0.801051 0.000000 0.801051 Ag\n0.198949 0.198949 0.000000 Ag\n0.000000 0.000000 0.590468 Sn\n0.590468 0.000000 0.000000 Sn\n0.000000 0.590468 0.000000 Sn\n0.409532 0.409532 0.409532 Sn\n0.000000 0.499128 0.247646 P\n0.499128 0.000000 0.247646 P\n0.500872 0.748518 0.500872 P\n0.247646 0.499128 0.000000 P\n0.748518 0.500872 0.500872 P\n0.251482 0.752354 0.752354 P\n0.752354 0.251482 0.752354 P\n0.247646 0.000000 0.499128 P\n0.500872 0.500872 0.748518 P\n0.000000 0.247646 0.499128 P\n0.752354 0.752354 0.251482 P\n0.499128 0.247646 0.000000 P\n",
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{
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"structure_string": "Pb2 S2\n1.0\n2.075073 -3.594132 0.000000\n2.075073 3.594132 0.000000\n0.000000 0.000000 7.639411\nPb S\n2 2\ndirect\n0.000000 0.000000 0.489508 Pb\n0.000000 0.000000 0.989508 Pb\n0.333333 0.666667 0.689692 S\n0.666667 0.333333 0.189692 S\n",
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"spacegroup": 186
},
{
"id": "mp-1392820",
"created_at": "2022-09-04T14:44:06.307089Z",
"structure_string": "Mn4 Zn1 O8\n1.0\n5.281115 -2.999143 0.000000\n5.281115 2.999143 0.000000\n3.577902 0.000000 4.907510\nMn Zn O\n4 1 8\ndirect\n0.000000 0.500000 0.500000 Mn\n0.500000 0.000000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Zn\n0.295824 0.749310 0.749310 O\n0.250690 0.250690 0.704176 O\n0.704176 0.250690 0.250690 O\n0.250690 0.704176 0.250690 O\n0.268876 0.268876 0.268876 O\n0.731124 0.731124 0.731124 O\n0.749310 0.295824 0.749310 O\n0.749310 0.749310 0.295824 O\n",
"nsites": 13,
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],
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"volume": 155.45832609020937,
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"formula_full": "Mn4 Zn1 O8",
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"formula_anonymous": "AB4C8",
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"updated_at": "2021-11-28T01:36:29.074000Z",
"spacegroup": 166
},
{
"id": "mp-1222863",
"created_at": "2022-09-04T14:44:05.831677Z",
"structure_string": "La1 Y3 Ti4 O12\n1.0\n7.751413 0.000000 0.000000\n0.000000 5.398554 0.000000\n0.000000 0.000095 5.736306\nLa Y Ti O\n1 3 4 12\ndirect\n0.000000 0.482762 0.435440 La\n0.000000 0.021926 0.930136 Y\n0.500000 0.520842 0.573635 Y\n0.500000 0.982044 0.071293 Y\n0.253618 0.000083 0.501225 Ti\n0.747457 0.499167 0.000254 Ti\n0.746382 0.000083 0.501225 Ti\n0.252543 0.499167 0.000254 Ti\n0.198504 0.183859 0.191229 O\n0.797192 0.301066 0.706928 O\n0.691532 0.805409 0.801251 O\n0.309098 0.690828 0.303376 O\n0.308468 0.805409 0.801251 O\n0.690902 0.690828 0.303376 O\n0.801496 0.183859 0.191229 O\n0.202808 0.301066 0.706928 O\n0.000000 0.614962 0.023324 O\n0.000000 0.911858 0.540705 O\n0.500000 0.385821 0.960176 O\n0.500000 0.118961 0.456768 O\n",
"nsites": 20,
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"elements": [
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"Ti",
"O"
],
"chemical_system": "La-O-Ti-Y",
"density": 5.458604118380954,
"density_atomic": 0.08331810013634758,
"volume": 240.04387962844325,
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"formula_full": "La1 Y3 Ti4 O12",
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"formula_anonymous": "AB3C4D12",
"energy": -187.46252289,
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"spacegroup": 6
},
{
"id": "mp-1211804",
"created_at": "2022-09-04T14:44:05.941464Z",
"structure_string": "K6 Na14 Tl18 Cd1\n1.0\n10.856136 0.000000 0.000000\n0.000000 10.856136 0.000000\n0.000000 0.000000 10.856136\nK Na Tl Cd\n6 14 18 1\ndirect\n0.187559 0.000000 0.500000 K\n0.812441 0.000000 0.500000 K\n0.500000 0.187559 0.000000 K\n0.500000 0.812441 0.000000 K\n0.000000 0.500000 0.187559 K\n0.000000 0.500000 0.812441 K\n0.281062 0.281062 0.281062 Na\n0.718938 0.718938 0.718938 Na\n0.718938 0.718938 0.281062 Na\n0.718938 0.281062 0.718938 Na\n0.281062 0.281062 0.718938 Na\n0.281062 0.718938 0.281062 Na\n0.281062 0.718938 0.718938 Na\n0.718938 0.281062 0.281062 Na\n0.330159 0.500000 0.000000 Na\n0.669841 0.500000 0.000000 Na\n0.000000 0.330159 0.500000 Na\n0.000000 0.669841 0.500000 Na\n0.500000 0.000000 0.330159 Na\n0.500000 0.000000 0.669841 Na\n0.000000 0.154955 0.253900 Tl\n0.000000 0.845045 0.746100 Tl\n0.000000 0.845045 0.253900 Tl\n0.000000 0.154955 0.746100 Tl\n0.253900 0.000000 0.154955 Tl\n0.746100 0.000000 0.845045 Tl\n0.253900 0.000000 0.845045 Tl\n0.746100 0.000000 0.154955 Tl\n0.154955 0.253900 0.000000 Tl\n0.845045 0.746100 0.000000 Tl\n0.154955 0.746100 0.000000 Tl\n0.845045 0.253900 0.000000 Tl\n0.279831 0.500000 0.500000 Tl\n0.720169 0.500000 0.500000 Tl\n0.500000 0.279831 0.500000 Tl\n0.500000 0.720169 0.500000 Tl\n0.500000 0.500000 0.279831 Tl\n0.500000 0.500000 0.720169 Tl\n0.000000 0.000000 0.000000 Cd\n",
"nsites": 39,
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"elements": [
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"Na",
"Tl",
"Cd"
],
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"volume": 1279.4573865346679,
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"formula_full": "K6 Na14 Tl18 Cd1",
"formula_reduced": "K6Na14Tl18Cd",
"formula_anonymous": "AB6C14D18",
"energy": -73.35731954,
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"spacegroup": 200
},
{
"id": "mp-1022590",
"created_at": "2022-09-04T14:44:05.941984Z",
"structure_string": "Hf2 Mg12 Zn2\n1.0\n4.933405 0.000000 0.000000\n0.000000 6.263693 0.000000\n0.000000 0.000000 11.055851\nHf Mg Zn\n2 12 2\ndirect\n0.000000 0.500000 0.176557 Hf\n0.000000 0.000000 0.676557 Hf\n0.500000 0.747025 0.083972 Mg\n0.500000 0.252975 0.083972 Mg\n0.500000 0.000000 0.331576 Mg\n0.000000 0.255078 0.419714 Mg\n0.000000 0.744922 0.419714 Mg\n0.000000 0.000000 0.166833 Mg\n0.500000 0.247025 0.583972 Mg\n0.500000 0.752975 0.583972 Mg\n0.500000 0.500000 0.831576 Mg\n0.000000 0.755078 0.919714 Mg\n0.000000 0.244922 0.919714 Mg\n0.000000 0.500000 0.666833 Mg\n0.500000 0.500000 0.317662 Zn\n0.500000 0.000000 0.817662 Zn\n",
"nsites": 16,
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"elements": [
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"Mg",
"Zn"
],
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"density": 3.7885446142026074,
"density_atomic": 0.04683284836417598,
"volume": 341.6405484369159,
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"formula_full": "Hf2 Mg12 Zn2",
"formula_reduced": "HfMg6Zn",
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"updated_at": "2021-11-28T01:36:36.542000Z",
"spacegroup": 38
},
{
"id": "mp-1224699",
"created_at": "2022-09-04T14:44:06.015664Z",
"structure_string": "Mg1 P2 O10\n1.0\n-6.228113 0.124903 -6.053564\n6.353016 -6.353016 0.000000\n-6.363393 -6.363393 0.285552\nMg P O\n1 2 10\ndirect\n0.002045 0.001023 0.001087 Mg\n0.330123 0.665062 0.963494 P\n0.433490 0.716745 0.637535 P\n0.682920 0.841460 0.160115 O\n0.999081 0.159970 0.155289 O\n0.999081 0.839110 0.155289 O\n0.321220 0.160610 0.837031 O\n0.001104 0.844866 0.843922 O\n0.001104 0.156238 0.843922 O\n0.244563 0.622281 0.153617 O\n0.668035 0.834018 0.504839 O\n0.378617 0.823689 0.841930 O\n0.378617 0.554929 0.841930 O\n",
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{
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"structure_string": "Ca4 Ni4 P8 O28\n1.0\n8.763141 0.000000 0.000000\n0.000000 7.298029 0.000000\n0.000000 4.091439 8.161186\nCa Ni P O\n4 4 8 28\ndirect\n0.954245 0.728923 0.118626 Ca\n0.454245 0.271077 0.381374 Ca\n0.545755 0.728923 0.618626 Ca\n0.045755 0.271077 0.881374 Ca\n0.075285 0.224173 0.385252 Ni\n0.924715 0.775827 0.614748 Ni\n0.575285 0.775827 0.114748 Ni\n0.424715 0.224173 0.885252 Ni\n0.722868 0.048311 0.763989 P\n0.249883 0.523649 0.036352 P\n0.777132 0.048311 0.263989 P\n0.250117 0.523649 0.536352 P\n0.222868 0.951689 0.736011 P\n0.749883 0.476351 0.463648 P\n0.750117 0.476351 0.963648 P\n0.277132 0.951689 0.236011 P\n0.182992 0.738502 0.895476 O\n0.632178 0.064404 0.348608 O\n0.867822 0.064404 0.848608 O\n0.394028 0.561177 0.112157 O\n0.817008 0.261498 0.104524 O\n0.078857 0.985214 0.627955 O\n0.605972 0.438823 0.887843 O\n0.108453 0.458366 0.149810 O\n0.230175 0.383645 0.453704 O\n0.921143 0.014786 0.372045 O\n0.421143 0.985214 0.127955 O\n0.766462 0.893831 0.193482 O\n0.266462 0.106169 0.306518 O\n0.317008 0.738502 0.395476 O\n0.578857 0.014786 0.872045 O\n0.132178 0.935596 0.151392 O\n0.233538 0.106169 0.806518 O\n0.891547 0.541634 0.850190 O\n0.269825 0.383645 0.953704 O\n0.730175 0.616355 0.046296 O\n0.894028 0.438823 0.387843 O\n0.391547 0.458366 0.649810 O\n0.608453 0.541634 0.350190 O\n0.367822 0.935596 0.651392 O\n0.733538 0.893831 0.693482 O\n0.105972 0.561177 0.612157 O\n0.769825 0.616355 0.546296 O\n0.682992 0.261498 0.604524 O\n",
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{
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"structure_string": "Na2 U1 F6\n1.0\n3.038165 -5.262256 0.000000\n3.038165 5.262256 0.000000\n0.000000 0.000000 3.734681\nNa U F\n2 1 6\ndirect\n0.333333 0.666667 0.420575 Na\n0.666667 0.333333 0.579425 Na\n0.000000 0.000000 0.000000 U\n0.751413 0.751413 0.500000 F\n0.000000 0.248587 0.500000 F\n0.248587 0.000000 0.500000 F\n0.629296 0.000000 0.000000 F\n0.000000 0.629296 0.000000 F\n0.370704 0.370704 0.000000 F\n",
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{
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{
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}