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{
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{
"id": "mp-7121",
"created_at": "2022-09-04T14:47:59.602960Z",
"structure_string": "Dy1 Al2 Si2\n1.0\n2.107568 -3.650415 0.000000\n2.107568 3.650415 0.000000\n0.000000 0.000000 6.556662\nDy Al Si\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Dy\n0.666667 0.333333 0.354779 Al\n0.333333 0.666667 0.645221 Al\n0.666667 0.333333 0.740696 Si\n0.333333 0.666667 0.259304 Si\n",
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{
"id": "mp-1195597",
"created_at": "2022-09-04T14:47:37.042517Z",
"structure_string": "Ir8 Se36 Br24\n1.0\n-6.383421 6.383421 12.703353\n6.383421 -6.383421 12.703353\n6.383421 6.383421 -12.703353\nIr Se Br\n8 36 24\ndirect\n0.623591 0.154842 0.744567 Ir\n0.410275 0.879025 0.255433 Ir\n0.629025 0.873591 0.968749 Ir\n0.904842 0.660275 0.031251 Ir\n0.126409 0.095158 0.755433 Ir\n0.339725 0.370975 0.244567 Ir\n0.120975 0.376409 0.531251 Ir\n0.845158 0.589725 0.468749 Ir\n0.688934 0.129992 0.626790 Se\n0.503202 0.062144 0.373210 Se\n0.812144 0.938934 0.058942 Se\n0.879992 0.753202 0.941058 Se\n0.061066 0.120008 0.873210 Se\n0.246798 0.187856 0.126790 Se\n0.937856 0.311066 0.441058 Se\n0.870008 0.496798 0.558942 Se\n0.747678 0.942817 0.526792 Se\n0.416025 0.220886 0.473208 Se\n0.970886 0.997678 0.304861 Se\n0.692817 0.666025 0.695139 Se\n0.002322 0.307183 0.973208 Se\n0.333975 0.029114 0.026792 Se\n0.779114 0.252322 0.195139 Se\n0.057183 0.583975 0.804861 Se\n0.577086 0.832157 0.408157 Se\n0.423999 0.168929 0.591843 Se\n0.918929 0.827086 0.244929 Se\n0.582157 0.673999 0.755071 Se\n0.172914 0.417843 0.091843 Se\n0.326001 0.081071 0.908157 Se\n0.831071 0.422914 0.255071 Se\n0.167843 0.576001 0.744929 Se\n0.595055 0.954438 0.639773 Se\n0.314665 0.955282 0.360227 Se\n0.705282 0.845055 0.140617 Se\n0.704438 0.564665 0.859383 Se\n0.154945 0.295562 0.860227 Se\n0.435335 0.294718 0.139773 Se\n0.044718 0.404945 0.359383 Se\n0.045562 0.685335 0.640617 Se\n0.392278 0.892278 0.500000 Se\n0.642278 0.642278 0.000000 Se\n0.357722 0.357722 0.000000 Se\n0.107722 0.607722 0.500000 Se\n0.567503 0.210903 0.895409 Br\n0.315494 0.672094 0.104591 Br\n0.422094 0.817503 0.856600 Br\n0.960903 0.565494 0.143400 Br\n0.182497 0.039097 0.604591 Br\n0.434506 0.577906 0.395409 Br\n0.327906 0.432497 0.643400 Br\n0.789097 0.684506 0.356600 Br\n0.680913 0.373168 0.894750 Br\n0.478418 0.786163 0.105250 Br\n0.536163 0.930913 0.807745 Br\n0.123168 0.728418 0.192255 Br\n0.069087 0.876832 0.605250 Br\n0.271582 0.463837 0.394750 Br\n0.213837 0.319087 0.692255 Br\n0.626832 0.521582 0.307745 Br\n0.836847 0.158973 0.933920 Br\n0.225053 0.902928 0.066080 Br\n0.652928 0.086847 0.177874 Br\n0.908973 0.475053 0.822126 Br\n0.913153 0.091027 0.566080 Br\n0.524947 0.347072 0.433920 Br\n0.097072 0.163153 0.322126 Br\n0.841027 0.774947 0.677874 Br\n",
"nsites": 68,
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"elements": [
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],
"chemical_system": "Br-Ir-Se",
"density": 5.050866250885382,
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"volume": 2070.5481471224944,
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"formula_full": "Ir8 Se36 Br24",
"formula_reduced": "Ir2(Se3Br2)3",
"formula_anonymous": "A2B6C9",
"energy": -282.05994213,
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"updated_at": "2021-11-28T01:38:12.242000Z",
"spacegroup": 88
},
{
"id": "mp-552",
"created_at": "2022-09-04T14:47:37.074796Z",
"structure_string": "Th6 Sb8\n1.0\n-4.726095 4.726095 4.726095\n4.726095 -4.726095 4.726095\n4.726095 4.726095 -4.726095\nTh Sb\n6 8\ndirect\n0.875000 0.125000 0.750000 Th\n0.375000 0.250000 0.625000 Th\n0.125000 0.750000 0.875000 Th\n0.750000 0.875000 0.125000 Th\n0.250000 0.625000 0.375000 Th\n0.625000 0.375000 0.250000 Th\n0.659815 0.659815 0.659815 Sb\n0.500000 0.000000 0.340185 Sb\n0.000000 0.340185 0.500000 Sb\n0.340185 0.500000 0.000000 Sb\n0.000000 0.840185 0.500000 Sb\n0.840185 0.500000 0.000000 Sb\n0.159815 0.159815 0.159815 Sb\n0.500000 0.000000 0.840185 Sb\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "Sb-Th",
"density": 9.305786889051976,
"density_atomic": 0.03315589096212295,
"volume": 422.24773920246923,
"volume_molar": 18.163109436207424,
"formula_full": "Th6 Sb8",
"formula_reduced": "Th3Sb4",
"formula_anonymous": "A3B4",
"energy": -92.04930259,
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"updated_at": "2021-11-28T01:38:17.467000Z",
"spacegroup": 220
},
{
"id": "mp-1206225",
"created_at": "2022-09-04T14:47:37.102866Z",
"structure_string": "Tb2 Te3\n1.0\n9.816850 0.000000 0.000000\n0.000000 9.816850 0.000000\n0.000000 0.000000 35.751802\nTb Te\n2 3\ndirect\n0.500000 0.500000 0.284070 Tb\n0.500000 0.500000 0.715930 Tb\n0.500000 0.500000 0.642031 Te\n0.500000 0.500000 0.357969 Te\n0.500000 0.500000 0.000000 Te\n",
"nsites": 5,
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"elements": [
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"chemical_system": "Tb-Te",
"density": 0.3376823885360381,
"density_atomic": 0.0014512016305983785,
"volume": 3445.4206049495233,
"volume_molar": 414.97615720820767,
"formula_full": "Tb2 Te3",
"formula_reduced": "Tb2Te3",
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"energy": -12.76986251,
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"updated_at": "2021-11-28T01:38:21.948000Z",
"spacegroup": 123
},
{
"id": "mp-1046297",
"created_at": "2022-09-04T14:47:37.160732Z",
"structure_string": "Sb10 Te6 O36\n1.0\n4.902224 7.464293 0.000000\n-4.902224 7.464293 0.000000\n0.000000 1.029157 11.917504\nSb Te O\n10 6 36\ndirect\n0.488881 0.150131 0.961539 Sb\n0.726313 0.890073 0.453000 Sb\n0.645641 0.638147 0.282713 Sb\n0.265060 0.053179 0.797835 Sb\n0.361853 0.354359 0.717287 Sb\n0.928595 0.071405 0.000000 Sb\n0.698592 0.301408 0.500000 Sb\n0.946821 0.734940 0.202165 Sb\n0.109927 0.273687 0.547000 Sb\n0.849869 0.511119 0.038461 Sb\n0.192941 0.559158 0.964240 Te\n0.758726 0.191776 0.247953 Te\n0.808224 0.241274 0.752047 Te\n0.168379 0.602758 0.443642 Te\n0.397242 0.831621 0.556358 Te\n0.440842 0.807059 0.035760 Te\n0.993595 0.551635 0.911748 O\n0.560818 0.241604 0.816728 O\n0.505745 0.418578 0.607982 O\n0.873569 0.210400 0.373498 O\n0.758396 0.439182 0.183272 O\n0.789600 0.126431 0.626502 O\n0.142100 0.690111 0.286205 O\n0.879643 0.041633 0.844544 O\n0.849193 0.390331 0.561864 O\n0.549763 0.832784 0.380737 O\n0.363200 0.361255 0.030936 O\n0.047386 0.517300 0.120924 O\n0.055272 0.184293 0.717368 O\n0.268272 0.253419 0.864665 O\n0.638745 0.636800 0.969064 O\n0.451874 0.715723 0.191641 O\n0.249243 0.033709 0.491207 O\n0.746581 0.731728 0.135335 O\n0.581422 0.494255 0.392018 O\n0.966291 0.750757 0.508793 O\n0.144593 0.407863 0.406149 O\n0.362300 0.147225 0.665153 O\n0.958367 0.120357 0.155456 O\n0.284277 0.548126 0.808359 O\n0.161710 0.001768 0.940192 O\n0.879348 0.310434 0.960102 O\n0.482700 0.952614 0.879076 O\n0.309889 0.857900 0.713795 O\n0.815707 0.944728 0.282632 O\n0.852775 0.637700 0.334847 O\n0.592137 0.855407 0.593851 O\n0.689566 0.120652 0.039898 O\n0.609669 0.150807 0.438136 O\n0.167216 0.450237 0.619263 O\n0.998232 0.838290 0.059808 O\n0.448365 0.006405 0.088252 O\n",
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"elements": [
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"density": 4.872507614606619,
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"volume": 872.1619436487989,
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"formula_full": "Sb10 Te6 O36",
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"updated_at": "2021-11-28T01:38:14.413000Z",
"spacegroup": 5
},
{
"id": "mp-1227086",
"created_at": "2022-09-04T14:47:37.363835Z",
"structure_string": "Ca1 Si3 C4\n1.0\n-2.227638 -2.227638 0.000000\n0.000000 2.227638 -2.227638\n5.150235 -7.377873 -7.377873\nCa Si C\n1 3 4\ndirect\n0.487815 0.743907 0.768278 Ca\n0.981009 0.990505 0.028486 Si\n0.500115 0.250057 0.249828 Si\n0.018968 0.509484 0.471548 Si\n0.867567 0.933783 0.198650 C\n0.388881 0.194441 0.416678 C\n0.911384 0.455692 0.632925 C\n0.344262 0.672131 0.983608 C\n",
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"density": 2.897719550193994,
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"formula_full": "Ca1 Si3 C4",
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"updated_at": "2021-11-28T01:38:12.309000Z",
"spacegroup": 160
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{
"id": "mp-1226600",
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"structure_string": "Ce1 Nd3 C8\n1.0\n3.846558 0.000000 0.000000\n0.000000 3.846558 0.000000\n0.000000 0.000000 12.856739\nCe Nd C\n1 3 8\ndirect\n0.000000 0.000000 0.000000 Ce\n0.500000 0.500000 0.751301 Nd\n0.000000 0.000000 0.500000 Nd\n0.500000 0.500000 0.248699 Nd\n0.000000 0.000000 0.801020 C\n0.500000 0.500000 0.550199 C\n0.000000 0.000000 0.300148 C\n0.500000 0.500000 0.050715 C\n0.500000 0.500000 0.949285 C\n0.000000 0.000000 0.699852 C\n0.500000 0.500000 0.449801 C\n0.000000 0.000000 0.198980 C\n",
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"volume": 190.22841884955415,
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"formula_full": "Ce1 Nd3 C8",
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"energy": -95.56349322,
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"spacegroup": 123
},
{
"id": "mp-980084",
"created_at": "2022-09-04T14:47:37.625318Z",
"structure_string": "Th2 Cu4 Sn4\n1.0\n4.475248 0.000000 0.000000\n0.000000 4.475248 0.000000\n0.000000 0.000000 10.543458\nTh Cu Sn\n2 4 4\ndirect\n0.000000 0.500000 0.239027 Th\n0.500000 0.000000 0.760973 Th\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.000000 Cu\n0.500000 0.000000 0.364938 Cu\n0.000000 0.500000 0.635062 Cu\n0.500000 0.000000 0.128053 Sn\n0.000000 0.000000 0.500000 Sn\n0.500000 0.500000 0.500000 Sn\n0.000000 0.500000 0.871947 Sn\n",
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"density": 9.382286708480443,
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"volume": 211.16273901909162,
"volume_molar": 12.716517376401141,
"formula_full": "Th2 Cu4 Sn4",
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"updated_at": "2021-11-28T01:38:15.647000Z",
"spacegroup": 129
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{
"id": "mp-765686",
"created_at": "2022-09-04T14:47:37.740522Z",
"structure_string": "Li4 Co8 O2 F16\n1.0\n2.583887 4.588138 0.000000\n-2.583887 4.588138 0.000000\n0.000000 0.212964 14.151631\nLi Co O F\n4 8 2 16\ndirect\n0.005011 0.996592 0.847956 Li\n0.990685 0.022450 0.642966 Li\n0.996592 0.005011 0.347956 Li\n0.022450 0.990685 0.142966 Li\n0.687416 0.654074 0.681133 Co\n0.651094 0.673430 0.985191 Co\n0.654074 0.687416 0.181133 Co\n0.673430 0.651094 0.485191 Co\n0.335621 0.329184 0.814433 Co\n0.329184 0.335621 0.314433 Co\n0.346646 0.302523 0.026813 Co\n0.302523 0.346646 0.526813 Co\n0.381493 0.951246 0.081515 O\n0.951246 0.381493 0.581515 O\n0.308167 0.694495 0.252547 F\n0.339891 0.681381 0.582443 F\n0.694495 0.308167 0.752547 F\n0.681381 0.339891 0.082443 F\n0.989600 0.325689 0.251890 F\n0.021060 0.337910 0.916244 F\n0.660618 0.989716 0.585510 F\n0.325689 0.989600 0.751890 F\n0.337910 0.021060 0.416244 F\n0.989716 0.660618 0.085510 F\n0.005441 0.693355 0.752712 F\n0.021804 0.647939 0.411659 F\n0.332394 0.623877 0.916993 F\n0.647939 0.021804 0.911659 F\n0.693355 0.005441 0.252712 F\n0.623877 0.332394 0.416993 F\n",
"nsites": 30,
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"density": 4.133277504898441,
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"formula_full": "Li4 Co8 O2 F16",
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{
"id": "mp-755498",
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"structure_string": "Li7 Co2 O6\n1.0\n-5.288607 0.000000 0.000000\n0.720835 5.303652 0.000000\n-0.265485 -2.637073 -5.211826\nLi Co O\n7 2 6\ndirect\n0.855934 0.463189 0.149298 Li\n0.880236 0.989655 0.811643 Li\n0.492610 0.835486 0.059684 Li\n0.398967 0.272045 0.838623 Li\n0.036032 0.937291 0.374985 Li\n0.185170 0.218267 0.174664 Li\n0.102084 0.573098 0.829203 Li\n0.380894 0.697224 0.499392 Co\n0.688019 0.326102 0.498371 Co\n0.813578 0.092663 0.185874 O\n0.769051 0.356721 0.807980 O\n0.751780 0.693027 0.488876 O\n0.313815 0.295080 0.511177 O\n0.235789 0.590430 0.155792 O\n0.258761 0.927995 0.840526 O\n",
"nsites": 15,
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"elements": [
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},
{
"id": "mp-1028066",
"created_at": "2022-09-04T14:47:37.051916Z",
"structure_string": "Y1 Mg14 Sn1\n1.0\n6.516318 0.091218 0.000000\n-3.179162 5.506470 0.000000\n0.000000 0.000000 10.433191\nY Mg Sn\n1 14 1\ndirect\n0.162857 0.331428 0.125000 Y\n0.165437 0.332718 0.625000 Mg\n0.164309 0.832154 0.625000 Mg\n0.664422 0.328656 0.125000 Mg\n0.666750 0.334424 0.625000 Mg\n0.664422 0.835765 0.125000 Mg\n0.666750 0.832326 0.625000 Mg\n0.335782 0.167614 0.381381 Mg\n0.335782 0.167614 0.868619 Mg\n0.335782 0.668169 0.381381 Mg\n0.335782 0.668169 0.868619 Mg\n0.832341 0.166171 0.381012 Mg\n0.832341 0.166171 0.868988 Mg\n0.832389 0.666195 0.374258 Mg\n0.832389 0.666195 0.875742 Mg\n0.172463 0.836231 0.125000 Sn\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "Mg-Sn-Y",
"density": 2.410741396726785,
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"volume": 377.388408063022,
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"formula_full": "Y1 Mg14 Sn1",
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"updated_at": "2021-11-28T01:38:17.368000Z",
"spacegroup": 38
},
{
"id": "mp-1221170",
"created_at": "2022-09-04T14:47:37.064125Z",
"structure_string": "Na8 Ni6 Sb4 O20\n1.0\n-4.605409 2.658938 -0.046390\n-3.061324 -7.171627 5.494098\n4.680139 6.237000 5.494095\nNa Ni Sb O\n8 6 4 20\ndirect\n0.750012 0.444529 0.055486 Na\n0.249987 0.944513 0.555470 Na\n0.750014 0.255479 0.244541 Na\n0.249983 0.755460 0.744520 Na\n0.250002 0.548441 0.951560 Na\n0.750001 0.048441 0.451560 Na\n0.750000 0.651503 0.848486 Na\n0.250001 0.151515 0.348498 Na\n0.999971 0.600039 0.399946 Ni\n0.999993 0.799879 0.200136 Ni\n0.500016 0.900127 0.099859 Ni\n0.499982 0.100043 0.899951 Ni\n0.500004 0.299851 0.700162 Ni\n0.000006 0.400118 0.599874 Ni\n0.500001 0.496931 0.503069 Sb\n0.000007 0.996947 0.003061 Sb\n0.500004 0.703088 0.296912 Sb\n0.000001 0.203080 0.796920 Sb\n0.876777 0.197186 0.997189 O\n0.376760 0.697180 0.497183 O\n0.623242 0.502818 0.302821 O\n0.123224 0.002812 0.802815 O\n0.354673 0.298195 0.894674 O\n0.854677 0.798202 0.394666 O\n0.854608 0.594665 0.598177 O\n0.354595 0.094676 0.098175 O\n0.645409 0.901826 0.905326 O\n0.145394 0.401823 0.405335 O\n0.145323 0.605332 0.201798 O\n0.645329 0.105326 0.701805 O\n0.876295 0.399062 0.809545 O\n0.376300 0.899066 0.309552 O\n0.376234 0.509521 0.699053 O\n0.876217 0.009517 0.199040 O\n0.623698 0.690446 0.100933 O\n0.123706 0.190455 0.600938 O\n0.123785 0.800960 0.990483 O\n0.623768 0.300947 0.490479 O\n",
"nsites": 38,
"nelements": 4,
"elements": [
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"Sb",
"O"
],
"chemical_system": "Na-Ni-O-Sb",
"density": 4.93761239661313,
"density_atomic": 0.0841280893098918,
"volume": 451.6921792913221,
"volume_molar": 7.1582996944302595,
"formula_full": "Na8 Ni6 Sb4 O20",
"formula_reduced": "Na4Ni3(SbO5)2",
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"total_magnetization": 3e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:19.749000Z",
"spacegroup": 12
}
]
}