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{
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"formula_full": "Co2 H31 S2 N9 O11",
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"spacegroup": 1
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{
"id": "mp-1518191",
"created_at": "2022-09-04T14:39:41.744328Z",
"structure_string": "Ba1 Ca1 In1 Bi1 O6\n1.0\n-0.000000 -4.248188 -4.248188\n4.248188 -0.000000 -4.248188\n4.248188 -4.248188 0.000000\nBa Ca In Bi O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Ca\n0.500000 0.500000 0.500000 In\n-0.000000 -0.000000 -0.000000 Bi\n0.751500 0.248500 0.248500 O\n0.248500 0.751500 0.751500 O\n0.751500 0.248500 0.751500 O\n0.248500 0.751500 0.248500 O\n0.751500 0.751500 0.248500 O\n0.248500 0.248500 0.751500 O\n",
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"formula_full": "Ba1 Ca1 In1 Bi1 O6",
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"formula_anonymous": "ABCDE6",
"energy": -62.07853383,
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"updated_at": "2021-11-28T01:34:31.654000Z",
"spacegroup": 216
},
{
"id": "mp-1045538",
"created_at": "2022-09-04T14:39:41.746062Z",
"structure_string": "Al2 V4 O8\n1.0\n-2.953143 3.025407 4.164573\n2.953143 -3.025407 4.164573\n2.953143 3.025407 -4.164573\nAl V O\n2 4 8\ndirect\n0.000000 0.000000 0.500000 Al\n0.000000 0.500000 0.000000 Al\n0.500000 0.500000 0.000000 V\n0.500000 0.000000 0.000000 V\n0.000000 0.500000 0.500000 V\n0.500000 0.500000 0.500000 V\n0.232827 0.258194 0.525367 O\n0.774464 0.746486 0.027978 O\n0.232827 0.707459 0.974633 O\n0.781492 0.253514 0.527978 O\n0.767173 0.292541 0.025367 O\n0.225536 0.253514 0.972022 O\n0.218508 0.746486 0.472022 O\n0.767173 0.741806 0.474633 O\n",
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"formula_full": "Al2 V4 O8",
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{
"id": "mp-1097665",
"created_at": "2022-09-04T14:39:42.508857Z",
"structure_string": "Mg1 Co2 Si1\n1.0\n-4.806080 5.105246 7.239519\n4.806080 -5.105246 7.239519\n4.806080 5.105246 -7.239519\nMg Co Si\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Mg\n0.000000 0.281860 0.281860 Co\n0.000000 0.718140 0.718140 Co\n0.000000 0.500000 0.500000 Si\n",
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"density": 0.39790227354223284,
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"updated_at": "2021-11-28T01:34:33.705000Z",
"spacegroup": 71
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{
"id": "mp-774320",
"created_at": "2022-09-04T14:39:41.727079Z",
"structure_string": "Mn12 O5 F19\n1.0\n4.876646 0.000000 0.000000\n0.254321 5.835048 0.000000\n0.010611 0.143758 15.908113\nMn O F\n12 5 19\ndirect\n0.983865 0.167284 0.415148 Mn\n0.018334 0.838021 0.238200 Mn\n0.995355 0.162626 0.078807 Mn\n0.049162 0.195788 0.756455 Mn\n0.011142 0.817857 0.591108 Mn\n0.988059 0.837793 0.915290 Mn\n0.491042 0.342278 0.586493 Mn\n0.508155 0.354001 0.920056 Mn\n0.511642 0.331233 0.256521 Mn\n0.488877 0.654975 0.084148 Mn\n0.516304 0.650022 0.413229 Mn\n0.485963 0.638963 0.748880 Mn\n0.223052 0.885224 0.129756 O\n0.285473 0.593173 0.646966 O\n0.305983 0.405522 0.813354 O\n0.708540 0.391752 0.027311 O\n0.716786 0.398368 0.366622 O\n0.219874 0.110578 0.305457 F\n0.231029 0.097278 0.638758 F\n0.219916 0.121576 0.969209 F\n0.240229 0.882270 0.468375 F\n0.236301 0.898168 0.808621 F\n0.259111 0.390519 0.144544 F\n0.268685 0.620115 0.309102 F\n0.262491 0.391854 0.475747 F\n0.266063 0.611275 0.974408 F\n0.719548 0.616309 0.192553 F\n0.732334 0.613975 0.524957 F\n0.726274 0.623676 0.852934 F\n0.754970 0.371333 0.688332 F\n0.772916 0.115056 0.188645 F\n0.765753 0.104712 0.531419 F\n0.772431 0.888163 0.352824 F\n0.745895 0.888897 0.024695 F\n0.770968 0.128806 0.861926 F\n0.747480 0.860556 0.699148 F\n",
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"formula_full": "Mn12 O5 F19",
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"energy": -266.66439754,
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{
"id": "mp-867664",
"created_at": "2022-09-04T14:39:41.762160Z",
"structure_string": "Li5 Co5 O10\n1.0\n4.949633 0.187690 0.042602\n-1.006710 4.899239 -0.136496\n-1.645142 -2.634445 6.906884\nLi Co O\n5 5 10\ndirect\n0.213037 0.914599 0.414704 Li\n0.391901 0.289084 0.779115 Li\n0.500000 0.500000 0.500000 Li\n0.608099 0.710916 0.220885 Li\n0.786963 0.085401 0.585296 Li\n0.102544 0.698500 0.694515 Co\n0.000000 0.500000 0.000000 Co\n0.697374 0.896950 0.898907 Co\n0.302626 0.103050 0.101093 Co\n0.897456 0.301500 0.305485 Co\n0.037815 0.081056 0.857600 O\n0.347545 0.726382 0.948594 O\n0.130325 0.323029 0.548411 O\n0.227509 0.472513 0.230618 O\n0.445949 0.890471 0.666357 O\n0.554051 0.109529 0.333643 O\n0.772491 0.527487 0.769382 O\n0.869675 0.676971 0.451589 O\n0.652455 0.273618 0.051406 O\n0.962185 0.918944 0.142400 O\n",
"nsites": 20,
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"elements": [
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{
"id": "mp-1029021",
"created_at": "2022-09-04T14:39:41.925781Z",
"structure_string": "Te4 Mo2 W2 Se2 S2\n1.0\n1.697769 -2.940622 0.000000\n1.697769 2.940622 0.000000\n0.000000 0.000000 39.860206\nTe Mo W Se S\n4 2 2 2 2\ndirect\n0.000000 0.000000 0.328014 Te\n0.333333 0.666667 0.423224 Te\n0.333333 0.666667 0.517298 Te\n0.000000 0.000000 0.233929 Te\n0.000000 0.000000 0.470265 Mo\n0.333333 0.666667 0.280949 Mo\n0.000000 0.000000 0.093879 W\n0.333333 0.666667 0.657816 W\n0.000000 0.000000 0.699379 Se\n0.000000 0.000000 0.616237 Se\n0.333333 0.666667 0.056063 S\n0.333333 0.666667 0.131695 S\n",
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{
"id": "mp-11925",
"created_at": "2022-09-04T14:39:41.935293Z",
"structure_string": "Rb2 Ta2 Cu4 Se8\n1.0\n2.875113 -9.841249 0.000000\n2.875113 9.841249 0.000000\n0.000000 0.000000 7.863221\nRb Ta Cu Se\n2 2 4 8\ndirect\n0.485630 0.117946 0.750000 Rb\n0.117946 0.485630 0.250000 Rb\n0.438596 0.650651 0.750000 Ta\n0.650651 0.438596 0.250000 Ta\n0.558992 0.558992 0.500000 Cu\n0.558992 0.558992 0.000000 Cu\n0.148331 0.939835 0.250000 Cu\n0.939835 0.148331 0.750000 Cu\n0.090336 0.501018 0.750000 Se\n0.302247 0.296175 0.250000 Se\n0.895947 0.686439 0.997229 Se\n0.686439 0.895947 0.002771 Se\n0.895947 0.686439 0.502771 Se\n0.686439 0.895947 0.497229 Se\n0.296175 0.302247 0.750000 Se\n0.501018 0.090336 0.250000 Se\n",
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{
"id": "mp-720815",
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"structure_string": "K8 Te4 H24 O24 F8\n1.0\n8.312732 0.000000 0.000000\n0.000000 10.035386 0.000000\n0.000000 0.000000 11.166024\nK Te H O F\n8 4 24 24 8\ndirect\n0.213098 0.761385 0.744117 K\n0.286902 0.261385 0.255883 K\n0.713098 0.238615 0.755883 K\n0.786902 0.738615 0.244117 K\n0.786902 0.238615 0.255883 K\n0.713098 0.738615 0.744117 K\n0.286902 0.761385 0.244117 K\n0.213098 0.261385 0.755883 K\n0.000000 0.500000 0.500000 Te\n0.500000 0.000000 0.500000 Te\n0.500000 0.500000 0.000000 Te\n0.000000 0.000000 0.000000 Te\n0.040355 0.728523 0.435520 H\n0.459645 0.228523 0.564480 H\n0.540355 0.271477 0.064480 H\n0.959645 0.771477 0.935520 H\n0.959645 0.271477 0.564480 H\n0.540355 0.771477 0.435520 H\n0.459645 0.728523 0.935520 H\n0.040355 0.228523 0.064480 H\n0.762216 0.614371 0.003964 H\n0.737784 0.114371 0.996036 H\n0.262216 0.385629 0.496036 H\n0.237784 0.885629 0.503964 H\n0.237784 0.385629 0.996036 H\n0.262216 0.885629 0.003964 H\n0.737784 0.614371 0.503964 H\n0.762216 0.114371 0.496036 H\n0.348113 0.553963 0.491404 H\n0.151887 0.053963 0.508596 H\n0.848113 0.446037 0.008596 H\n0.651887 0.946037 0.991404 H\n0.651887 0.446037 0.508596 H\n0.848113 0.946037 0.491404 H\n0.151887 0.553963 0.991404 H\n0.348113 0.053963 0.008596 H\n0.979619 0.624187 0.622184 O\n0.520381 0.124187 0.377816 O\n0.479619 0.375813 0.877816 O\n0.020381 0.875813 0.122184 O\n0.020381 0.375813 0.377816 O\n0.479619 0.875813 0.622184 O\n0.520381 0.624187 0.122184 O\n0.979619 0.124187 0.877816 O\n0.242810 0.466338 0.542262 O\n0.257190 0.966338 0.457738 O\n0.742810 0.533662 0.957738 O\n0.757190 0.033662 0.042262 O\n0.757190 0.533662 0.457738 O\n0.742810 0.033662 0.542262 O\n0.257190 0.466338 0.042262 O\n0.242810 0.966338 0.957738 O\n0.063615 0.647460 0.387924 O\n0.436385 0.147460 0.612076 O\n0.563615 0.352540 0.112076 O\n0.936385 0.852540 0.887924 O\n0.936385 0.352540 0.612076 O\n0.563615 0.852540 0.387924 O\n0.436385 0.647460 0.887924 O\n0.063615 0.147460 0.112076 O\n0.574412 0.879298 0.948648 F\n0.925588 0.379298 0.051352 F\n0.074412 0.120702 0.551352 F\n0.425588 0.620702 0.448648 F\n0.425588 0.120702 0.051352 F\n0.074412 0.620702 0.948648 F\n0.925588 0.879298 0.448648 F\n0.574412 0.379298 0.551352 F\n",
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