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{
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"results": [
{
"id": "mp-1190343",
"created_at": "2022-09-04T14:42:14.800995Z",
"structure_string": "Er10 Pb6\n1.0\n8.997797 0.000000 0.000000\n-4.498899 7.792321 0.000000\n0.000000 0.000000 6.582844\nEr Pb\n10 6\ndirect\n0.666667 0.333333 0.000000 Er\n0.333333 0.666667 0.000000 Er\n0.333333 0.666667 0.500000 Er\n0.666667 0.333333 0.500000 Er\n0.759753 0.759753 0.750000 Er\n0.240247 0.000000 0.750000 Er\n0.000000 0.240247 0.750000 Er\n0.240247 0.240247 0.250000 Er\n0.759753 0.000000 0.250000 Er\n0.000000 0.759753 0.250000 Er\n0.392101 0.392101 0.750000 Pb\n0.607899 0.000000 0.750000 Pb\n0.000000 0.607899 0.750000 Pb\n0.607899 0.607899 0.250000 Pb\n0.392101 0.000000 0.250000 Pb\n0.000000 0.392101 0.250000 Pb\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "Er-Pb",
"density": 10.490320351088732,
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"volume": 461.54769758762535,
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"formula_full": "Er10 Pb6",
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"updated_at": "2021-11-28T01:35:37.979000Z",
"spacegroup": 193
},
{
"id": "mp-24488",
"created_at": "2022-09-04T14:42:14.573697Z",
"structure_string": "Na2 Zn4 H6 S4 O16\n1.0\n6.382644 0.000000 0.000000\n-3.007712 7.340604 0.000000\n-3.015493 -2.889994 7.971513\nNa Zn H S O\n2 4 6 4 16\ndirect\n0.435579 0.825918 0.089942 Na\n0.564421 0.174082 0.910058 Na\n0.186582 0.172523 0.194335 Zn\n0.813418 0.827477 0.805665 Zn\n0.500000 0.000000 0.500000 Zn\n0.000000 0.000000 0.500000 Zn\n0.549912 0.557941 0.269657 H\n0.450088 0.442059 0.730343 H\n0.297039 0.552610 0.271248 H\n0.702961 0.447390 0.728752 H\n0.388550 0.280137 0.507174 H\n0.611450 0.719863 0.492826 H\n0.240761 0.745756 0.702989 S\n0.934511 0.700291 0.152928 S\n0.759239 0.254244 0.297011 S\n0.065489 0.299709 0.847072 S\n0.409355 0.492072 0.298575 O\n0.590645 0.507928 0.701425 O\n0.289253 0.143984 0.431319 O\n0.710747 0.856016 0.568681 O\n0.818393 0.742752 0.271284 O\n0.181607 0.257248 0.728716 O\n0.792649 0.255098 0.734491 O\n0.207351 0.744902 0.265509 O\n0.970678 0.863387 0.074083 O\n0.029322 0.136613 0.925917 O\n0.728398 0.079276 0.365319 O\n0.271602 0.920724 0.634681 O\n0.509773 0.825371 0.845116 O\n0.490227 0.174629 0.154884 O\n0.096406 0.756488 0.806992 O\n0.903594 0.243512 0.193008 O\n",
"nsites": 32,
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"elements": [
"Na",
"Zn",
"H",
"S",
"O"
],
"chemical_system": "H-Na-O-S-Zn",
"density": 3.102969944280207,
"density_atomic": 0.08567947601085253,
"volume": 373.48501052862116,
"volume_molar": 7.028685328604495,
"formula_full": "Na2 Zn4 H6 S4 O16",
"formula_reduced": "NaZn2H3(SO4)2",
"formula_anonymous": "AB2C2D3E8",
"energy": -176.61399520999998,
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"updated_at": "2021-11-28T01:35:36.667000Z",
"spacegroup": 2
},
{
"id": "mp-1209445",
"created_at": "2022-09-04T14:42:14.577126Z",
"structure_string": "Rb4 Tb4 S8 O36\n1.0\n0.000000 8.601285 0.000000\n9.332528 0.000000 -5.353120\n-8.939022 0.000000 -5.024875\nRb Tb S O\n4 4 8 36\ndirect\n0.333395 0.680852 0.959300 Rb\n0.666605 0.319148 0.040700 Rb\n0.833395 0.819148 0.540700 Rb\n0.166605 0.180852 0.459300 Rb\n0.370755 0.972226 0.719799 Tb\n0.629245 0.027774 0.280201 Tb\n0.870755 0.527774 0.780201 Tb\n0.129245 0.472226 0.219799 Tb\n0.131913 0.313797 0.874867 S\n0.868087 0.686203 0.125133 S\n0.631913 0.186203 0.625133 S\n0.368087 0.813797 0.374867 S\n0.195487 0.613039 0.598262 S\n0.804513 0.386961 0.401738 S\n0.695487 0.886961 0.901738 S\n0.304513 0.113039 0.098262 S\n0.792428 0.019622 0.978973 O\n0.207572 0.980378 0.021027 O\n0.292428 0.480378 0.521027 O\n0.707572 0.519622 0.478973 O\n0.203497 0.173191 0.764474 O\n0.796503 0.826809 0.235526 O\n0.703497 0.326809 0.735526 O\n0.296503 0.673191 0.264474 O\n0.297142 0.744481 0.682442 O\n0.702858 0.255519 0.317558 O\n0.797142 0.755519 0.817558 O\n0.202858 0.244481 0.182442 O\n0.399635 0.127427 0.985260 O\n0.600365 0.872573 0.014740 O\n0.899635 0.372573 0.514740 O\n0.100365 0.627427 0.485260 O\n0.121765 0.937048 0.784746 O\n0.878235 0.062952 0.215254 O\n0.621765 0.562952 0.715254 O\n0.378235 0.437048 0.284746 O\n0.251756 0.417040 0.983643 O\n0.748244 0.582960 0.016357 O\n0.751756 0.082960 0.516357 O\n0.248244 0.917040 0.483643 O\n0.012774 0.300903 0.972615 O\n0.987226 0.699097 0.027385 O\n0.512774 0.199097 0.527385 O\n0.487226 0.800903 0.472615 O\n0.061841 0.375512 0.786904 O\n0.938159 0.624488 0.213096 O\n0.561841 0.124488 0.713096 O\n0.438159 0.875512 0.286904 O\n0.595926 0.892976 0.786940 O\n0.404074 0.107024 0.213060 O\n0.095926 0.607024 0.713060 O\n0.904074 0.392976 0.286940 O\n",
"nsites": 52,
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"elements": [
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"Tb",
"S",
"O"
],
"chemical_system": "O-Rb-S-Tb",
"density": 3.6882338575699003,
"density_atomic": 0.06380828705589388,
"volume": 814.9411682913503,
"volume_molar": 9.437866204941077,
"formula_full": "Rb4 Tb4 S8 O36",
"formula_reduced": "RbTbS2O9",
"formula_anonymous": "ABC2D9",
"energy": -348.93666517,
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"band_gap": 1.1795,
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"updated_at": "2021-11-28T01:35:46.345000Z",
"spacegroup": 14
},
{
"id": "mp-1195396",
"created_at": "2022-09-04T14:42:14.600856Z",
"structure_string": "Nb64 Ga80\n1.0\n11.907588 0.000000 0.000000\n0.000000 11.907588 0.000000\n0.000000 0.000000 17.190391\nNb Ga\n64 80\ndirect\n0.252887 0.252887 0.398926 Nb\n0.747113 0.747113 0.398926 Nb\n0.247113 0.752887 0.898926 Nb\n0.752887 0.247113 0.898926 Nb\n0.747113 0.747113 0.601074 Nb\n0.252887 0.252887 0.601074 Nb\n0.752887 0.247113 0.101074 Nb\n0.247113 0.752887 0.101074 Nb\n0.355107 0.846696 0.500000 Nb\n0.644893 0.153304 0.500000 Nb\n0.144893 0.346696 0.000000 Nb\n0.855107 0.653304 0.000000 Nb\n0.846696 0.355107 0.500000 Nb\n0.153304 0.644893 0.500000 Nb\n0.346696 0.144893 0.000000 Nb\n0.653304 0.855107 0.000000 Nb\n0.487296 0.798150 0.351081 Nb\n0.512704 0.201850 0.351081 Nb\n0.012704 0.298150 0.851081 Nb\n0.987296 0.701850 0.851081 Nb\n0.512704 0.201850 0.648919 Nb\n0.487296 0.798150 0.648919 Nb\n0.987296 0.701850 0.148919 Nb\n0.012704 0.298150 0.148919 Nb\n0.798150 0.487296 0.351081 Nb\n0.201850 0.512704 0.351081 Nb\n0.298150 0.012704 0.851081 Nb\n0.701850 0.987296 0.851081 Nb\n0.201850 0.512704 0.648919 Nb\n0.798150 0.487296 0.648919 Nb\n0.701850 0.987296 0.148919 Nb\n0.298150 0.012704 0.148919 Nb\n0.500000 0.000000 0.250000 Nb\n0.000000 0.500000 0.750000 Nb\n0.500000 0.000000 0.750000 Nb\n0.000000 0.500000 0.250000 Nb\n0.293125 0.994582 0.353788 Nb\n0.706875 0.005418 0.353788 Nb\n0.206875 0.494582 0.853788 Nb\n0.793125 0.505418 0.853788 Nb\n0.706875 0.005418 0.646212 Nb\n0.293125 0.994582 0.646212 Nb\n0.793125 0.505418 0.146212 Nb\n0.206875 0.494582 0.146212 Nb\n0.994582 0.293125 0.353788 Nb\n0.005418 0.706875 0.353788 Nb\n0.494582 0.206875 0.853788 Nb\n0.505418 0.793125 0.853788 Nb\n0.005418 0.706875 0.646212 Nb\n0.994582 0.293125 0.646212 Nb\n0.505418 0.793125 0.146212 Nb\n0.494582 0.206875 0.146212 Nb\n0.890841 0.890841 0.241549 Nb\n0.109159 0.109159 0.241549 Nb\n0.609159 0.390841 0.741549 Nb\n0.390841 0.609159 0.741549 Nb\n0.109159 0.109159 0.758451 Nb\n0.890841 0.890841 0.758451 Nb\n0.390841 0.609159 0.258451 Nb\n0.609159 0.390841 0.258451 Nb\n0.117156 0.882844 0.500000 Nb\n0.882844 0.117156 0.500000 Nb\n0.382844 0.382844 0.000000 Nb\n0.617156 0.617156 0.000000 Nb\n0.434645 0.250214 0.500000 Ga\n0.565355 0.749786 0.500000 Ga\n0.065355 0.750214 0.000000 Ga\n0.934645 0.249786 0.000000 Ga\n0.250214 0.434645 0.500000 Ga\n0.749786 0.565355 0.500000 Ga\n0.750214 0.065355 0.000000 Ga\n0.249786 0.934645 0.000000 Ga\n0.238837 0.761163 0.373605 Ga\n0.761163 0.238837 0.373605 Ga\n0.261163 0.261163 0.873605 Ga\n0.738837 0.738837 0.873605 Ga\n0.761163 0.238837 0.626395 Ga\n0.238837 0.761163 0.626395 Ga\n0.738837 0.738837 0.126395 Ga\n0.261163 0.261163 0.126395 Ga\n0.166411 0.670008 0.239440 Ga\n0.833589 0.329992 0.239440 Ga\n0.333589 0.170008 0.739440 Ga\n0.666411 0.829992 0.739440 Ga\n0.833589 0.329992 0.760560 Ga\n0.166411 0.670008 0.760560 Ga\n0.666411 0.829992 0.260560 Ga\n0.333589 0.170008 0.260560 Ga\n0.670008 0.166411 0.239440 Ga\n0.329992 0.833589 0.239440 Ga\n0.170008 0.333589 0.739440 Ga\n0.829992 0.666411 0.739440 Ga\n0.329992 0.833589 0.760560 Ga\n0.670008 0.166411 0.760560 Ga\n0.829992 0.666411 0.260560 Ga\n0.170008 0.333589 0.260560 Ga\n0.091344 0.908656 0.318391 Ga\n0.908656 0.091344 0.318391 Ga\n0.408656 0.408656 0.818391 Ga\n0.591344 0.591344 0.818391 Ga\n0.908656 0.091344 0.681609 Ga\n0.091344 0.908656 0.681609 Ga\n0.591344 0.591344 0.181609 Ga\n0.408656 0.408656 0.181609 Ga\n0.281587 0.070705 0.500000 Ga\n0.718413 0.929295 0.500000 Ga\n0.218413 0.570705 0.000000 Ga\n0.781587 0.429295 0.000000 Ga\n0.070705 0.281587 0.500000 Ga\n0.929295 0.718413 0.500000 Ga\n0.570705 0.218413 0.000000 Ga\n0.429295 0.781587 0.000000 Ga\n0.500000 0.000000 0.422390 Ga\n0.000000 0.500000 0.922390 Ga\n0.500000 0.000000 0.577610 Ga\n0.000000 0.500000 0.077610 Ga\n0.000000 0.500000 0.422390 Ga\n0.500000 0.000000 0.922390 Ga\n0.000000 0.500000 0.577610 Ga\n0.500000 0.000000 0.077610 Ga\n0.383209 0.616791 0.425521 Ga\n0.616791 0.383209 0.425521 Ga\n0.116791 0.116791 0.925521 Ga\n0.883209 0.883209 0.925521 Ga\n0.616791 0.383209 0.574479 Ga\n0.383209 0.616791 0.574479 Ga\n0.883209 0.883209 0.074479 Ga\n0.116791 0.116791 0.074479 Ga\n0.090138 0.090138 0.411067 Ga\n0.909862 0.909862 0.411067 Ga\n0.409862 0.590138 0.911067 Ga\n0.590138 0.409862 0.911067 Ga\n0.909862 0.909862 0.588933 Ga\n0.090138 0.090138 0.588933 Ga\n0.590138 0.409862 0.088933 Ga\n0.409862 0.590138 0.088933 Ga\n0.096487 0.903513 0.158494 Ga\n0.903513 0.096487 0.158494 Ga\n0.403513 0.403513 0.658494 Ga\n0.596487 0.596487 0.658494 Ga\n0.903513 0.096487 0.841506 Ga\n0.096487 0.903513 0.841506 Ga\n0.596487 0.596487 0.341506 Ga\n0.403513 0.403513 0.341506 Ga\n",
"nsites": 144,
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"elements": [
"Nb",
"Ga"
],
"chemical_system": "Ga-Nb",
"density": 7.850788477461925,
"density_atomic": 0.05907845614426168,
"volume": 2437.436747642343,
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"formula_full": "Nb64 Ga80",
"formula_reduced": "Nb4Ga5",
"formula_anonymous": "A4B5",
"energy": -937.07401208,
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"updated_at": "2021-11-28T01:35:40.707000Z",
"spacegroup": 136
},
{
"id": "mp-568299",
"created_at": "2022-09-04T14:42:14.618315Z",
"structure_string": "K4 Pt2 C8 Br4 N8\n1.0\n9.262291 0.000000 0.000000\n0.000000 7.314023 0.000000\n0.000000 2.531986 8.434647\nK Pt C Br N\n4 2 8 4 8\ndirect\n0.719861 0.502812 0.121731 K\n0.219861 0.497188 0.378269 K\n0.780139 0.502812 0.621731 K\n0.280139 0.497188 0.878269 K\n0.000000 0.000000 0.000000 Pt\n0.500000 0.000000 0.500000 Pt\n0.453600 0.193810 0.291957 C\n0.037447 0.202029 0.110246 C\n0.953600 0.806190 0.208043 C\n0.546400 0.806190 0.708043 C\n0.462553 0.202029 0.610246 C\n0.962553 0.797971 0.889754 C\n0.537447 0.797971 0.389754 C\n0.046400 0.193810 0.791957 C\n0.238118 0.896653 0.534118 Br\n0.261882 0.896653 0.034118 Br\n0.761882 0.103347 0.465882 Br\n0.738118 0.103347 0.965882 Br\n0.927488 0.686953 0.325567 N\n0.560422 0.675530 0.331735 N\n0.439578 0.324470 0.668265 N\n0.072512 0.313047 0.674433 N\n0.060422 0.324470 0.168265 N\n0.939578 0.675530 0.831735 N\n0.427488 0.313047 0.174433 N\n0.572512 0.686953 0.825567 N\n",
"nsites": 26,
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"elements": [
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"C",
"Br",
"N"
],
"chemical_system": "Br-C-K-N-Pt",
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"formula_full": "K4 Pt2 C8 Br4 N8",
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"energy": -173.81973019,
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"spacegroup": 14
},
{
"id": "mp-26240",
"created_at": "2022-09-04T14:42:14.620047Z",
"structure_string": "Mo4 P8 O28\n1.0\n4.179029 5.000511 0.000000\n-4.179029 5.000511 0.000000\n0.000000 4.909771 12.618869\nMo P O\n4 8 28\ndirect\n0.406546 0.879422 0.355754 Mo\n0.879422 0.406546 0.855754 Mo\n0.120578 0.593454 0.144246 Mo\n0.593454 0.120578 0.644246 Mo\n0.911624 0.753073 0.366442 P\n0.088376 0.246927 0.633558 P\n0.753073 0.911624 0.866442 P\n0.665153 0.590008 0.069852 P\n0.590008 0.665153 0.569852 P\n0.334847 0.409992 0.930148 P\n0.246927 0.088376 0.133558 P\n0.409992 0.334847 0.430148 P\n0.810101 0.645627 0.127601 O\n0.354373 0.189899 0.372399 O\n0.445542 0.537413 0.142342 O\n0.415493 0.982542 0.199330 O\n0.645627 0.810101 0.627601 O\n0.554458 0.462587 0.857658 O\n0.584507 0.017458 0.800670 O\n0.389734 0.198547 0.018700 O\n0.076815 0.869813 0.382568 O\n0.537413 0.445542 0.642342 O\n0.130187 0.923185 0.117432 O\n0.221265 0.588961 0.987217 O\n0.017458 0.584507 0.300670 O\n0.411039 0.778735 0.512783 O\n0.093958 0.267095 0.175950 O\n0.189899 0.354373 0.872399 O\n0.801453 0.610266 0.481300 O\n0.923185 0.130187 0.617432 O\n0.732905 0.906042 0.324050 O\n0.198547 0.389734 0.518700 O\n0.610266 0.801453 0.981300 O\n0.906042 0.732905 0.824050 O\n0.588961 0.221265 0.487217 O\n0.982542 0.415493 0.699330 O\n0.778735 0.411039 0.012783 O\n0.869813 0.076815 0.882568 O\n0.462587 0.554458 0.357658 O\n0.267095 0.093958 0.675950 O\n",
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"formula_full": "Mo4 P8 O28",
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