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{
"id": "mp-1239226",
"created_at": "2022-09-04T14:45:38.580396Z",
"structure_string": "Ta2 Cr6 Cu4 S16\n1.0\n6.246450 -0.021716 0.560063\n-0.073961 7.165716 1.099779\n-0.035567 -0.123683 12.379097\nTa Cr Cu S\n2 6 4 16\ndirect\n0.859638 0.299005 0.296347 Ta\n0.216985 0.887052 0.998205 Ta\n0.147898 0.698879 0.704185 Cr\n0.756516 0.118021 0.995344 Cr\n0.362721 0.558352 0.289601 Cr\n0.629240 0.448235 0.710762 Cr\n0.366007 0.043476 0.293820 Cr\n0.624373 0.947624 0.705172 Cr\n0.129276 0.201019 0.699533 Cu\n0.877919 0.801666 0.296568 Cu\n0.259918 0.376386 0.995270 Cu\n0.749630 0.626878 0.999143 Cu\n0.112338 0.652574 0.888792 S\n0.897798 0.343856 0.106738 S\n0.096281 0.154114 0.888868 S\n0.891915 0.851651 0.109489 S\n0.195850 0.781000 0.369007 S\n0.798226 0.216679 0.638392 S\n0.188463 0.285059 0.371721 S\n0.818076 0.713795 0.638266 S\n0.311914 0.965340 0.629733 S\n0.690281 0.027004 0.374196 S\n0.317618 0.465614 0.634983 S\n0.684677 0.539522 0.368387 S\n0.413717 0.094385 0.104873 S\n0.597560 0.902771 0.893291 S\n0.394929 0.607228 0.105178 S\n0.610236 0.392817 0.894135 S\n",
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{
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"structure_string": "Mg1 Zn2 Ir1\n1.0\n-5.179055 5.576658 7.992386\n5.179055 -5.576658 7.992386\n5.179055 5.576658 -7.992386\nMg Zn Ir\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Mg\n0.000000 0.263939 0.263939 Zn\n0.000000 0.736061 0.736061 Zn\n0.000000 0.500000 0.500000 Ir\n",
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"formula_full": "Mg1 Zn2 Ir1",
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},
{
"id": "mp-1176116",
"created_at": "2022-09-04T14:45:38.584393Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n2.989263 0.000000 0.000000\n0.355545 9.777752 0.000000\n0.171207 2.208457 9.881728\nLi Mn Co O\n9 2 5 16\ndirect\n0.001278 0.751533 0.873482 Li\n0.498133 0.501859 0.488563 Li\n0.006902 0.249131 0.128431 Li\n0.497605 0.000047 0.747273 Li\n0.491418 0.496414 0.004669 Li\n0.002393 0.251082 0.623611 Li\n0.509309 0.004617 0.256040 Li\n0.989886 0.740198 0.373979 Li\n0.012618 0.503299 0.258323 Li\n0.990892 0.001105 0.996627 Mn\n0.490776 0.740768 0.129842 Mn\n0.499472 0.750216 0.624555 Co\n0.508935 0.252301 0.874395 Co\n0.001017 0.001315 0.498672 Co\n0.005999 0.499733 0.749221 Co\n0.504048 0.259418 0.371057 Co\n0.451823 0.875191 0.946791 O\n0.011036 0.623483 0.572815 O\n0.501106 0.358119 0.205867 O\n0.967589 0.131290 0.819408 O\n0.002279 0.638535 0.071535 O\n0.516325 0.375667 0.701269 O\n0.967805 0.123028 0.322969 O\n0.505540 0.874800 0.447984 O\n0.495762 0.627617 0.802306 O\n0.032523 0.362293 0.433648 O\n0.531898 0.125693 0.051620 O\n0.987159 0.879332 0.676612 O\n0.045749 0.375595 0.928971 O\n0.491750 0.129009 0.544566 O\n0.978496 0.863172 0.173635 O\n0.502482 0.634139 0.301270 O\n",
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"formula_full": "Li9 Mn2 Co5 O16",
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{
"id": "mp-1077045",
"created_at": "2022-09-04T14:45:38.585670Z",
"structure_string": "Ti4 H2\n1.0\n4.237036 0.000000 0.000000\n0.000000 4.237036 0.000000\n0.000000 0.000000 4.237036\nTi H\n4 2\ndirect\n0.250000 0.750000 0.250000 Ti\n0.750000 0.250000 0.250000 Ti\n0.250000 0.250000 0.750000 Ti\n0.750000 0.750000 0.750000 Ti\n0.000000 0.000000 0.000000 H\n0.500000 0.500000 0.500000 H\n",
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"formula_full": "Ti4 H2",
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"spacegroup": 224
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{
"id": "mp-1217176",
"created_at": "2022-09-04T14:45:38.596795Z",
"structure_string": "V2 H12 S2 O20\n1.0\n7.469019 0.000000 0.000000\n2.417305 7.293771 0.000000\n1.990972 0.873014 7.600352\nV H S O\n2 12 2 20\ndirect\n0.718011 0.135730 0.813230 V\n0.281989 0.864270 0.186770 V\n0.551185 0.546515 0.723807 H\n0.448815 0.453485 0.276193 H\n0.914895 0.394665 0.949248 H\n0.085105 0.605335 0.050752 H\n0.884426 0.259194 0.488921 H\n0.115574 0.740806 0.511079 H\n0.036384 0.146779 0.800725 H\n0.963616 0.853221 0.199275 H\n0.784859 0.117077 0.446921 H\n0.215141 0.882923 0.553079 H\n0.387509 0.447269 0.816502 H\n0.612491 0.552731 0.183498 H\n0.432187 0.918582 0.762727 S\n0.567813 0.081418 0.237273 S\n0.572886 0.786741 0.650935 O\n0.427114 0.213259 0.349065 O\n0.425574 0.824813 0.953045 O\n0.574426 0.175187 0.046955 O\n0.236722 0.969948 0.725820 O\n0.763278 0.030052 0.274180 O\n0.905762 0.238342 0.818733 O\n0.094238 0.761658 0.181267 O\n0.988724 0.544199 0.561689 O\n0.011276 0.455801 0.438311 O\n0.486407 0.094030 0.751436 O\n0.513593 0.905970 0.248564 O\n0.092006 0.521611 0.965280 O\n0.907994 0.478389 0.034720 O\n0.828997 0.920555 0.844098 O\n0.171003 0.079445 0.155902 O\n0.812458 0.169351 0.541480 O\n0.187542 0.830649 0.458520 O\n0.523994 0.425771 0.760022 O\n0.476006 0.574229 0.239978 O\n",
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],
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"formula_full": "V2 H12 S2 O20",
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{
"id": "mp-1077596",
"created_at": "2022-09-04T14:45:38.718067Z",
"structure_string": "Eu1 In1 Pt4\n1.0\n0.000000 3.848099 3.848099\n3.848099 0.000000 3.848099\n3.848099 3.848099 0.000000\nEu In Pt\n1 1 4\ndirect\n0.000000 0.000000 0.000000 Eu\n0.250000 0.250000 0.250000 In\n0.624629 0.624629 0.126113 Pt\n0.624629 0.126113 0.624629 Pt\n0.126113 0.624629 0.624629 Pt\n0.624629 0.624629 0.624629 Pt\n",
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"formula_full": "Eu1 In1 Pt4",
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{
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"structure_string": "Tb4 Pd4 Pb2\n1.0\n7.979156 0.000000 0.000000\n0.000000 7.979156 0.000000\n0.000000 0.000000 3.614988\nTb Pd Pb\n4 4 2\ndirect\n0.671560 0.171560 0.500000 Tb\n0.171560 0.328440 0.500000 Tb\n0.828440 0.671560 0.500000 Tb\n0.328440 0.828440 0.500000 Tb\n0.374950 0.125050 0.000000 Pd\n0.125050 0.625050 0.000000 Pd\n0.625050 0.874950 0.000000 Pd\n0.874950 0.374950 0.000000 Pd\n0.000000 0.000000 0.000000 Pb\n0.500000 0.500000 0.000000 Pb\n",
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{
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"structure_string": "La3 Co2 Sn7\n1.0\n2.323783 -13.886901 0.000000\n2.323783 13.886901 0.000000\n0.000000 0.000000 4.645000\nLa Co Sn\n3 2 7\ndirect\n0.500000 0.500000 0.500000 La\n0.184559 0.815441 0.000000 La\n0.815441 0.184559 0.000000 La\n0.627271 0.372729 0.500000 Co\n0.372729 0.627271 0.500000 Co\n0.717372 0.282628 0.500000 Sn\n0.282628 0.717372 0.500000 Sn\n0.590147 0.409853 0.000000 Sn\n0.000000 0.000000 0.000000 Sn\n0.409853 0.590147 0.000000 Sn\n0.909682 0.090318 0.500000 Sn\n0.090318 0.909682 0.500000 Sn\n",
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{
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"structure_string": "V4 H4 O12\n1.0\n3.634134 0.000000 0.000000\n-1.745491 5.923814 0.000000\n-0.005919 -0.781760 12.115835\nV H O\n4 4 12\ndirect\n0.921527 0.849066 0.863236 V\n0.078726 0.151050 0.136513 V\n0.219102 0.432026 0.863378 V\n0.781378 0.567505 0.136592 V\n0.592320 0.382956 0.501931 H\n0.887829 0.244209 0.488687 H\n0.108979 0.706747 0.484781 H\n0.447037 0.915714 0.507126 H\n0.385886 0.775419 0.893437 O\n0.614247 0.224277 0.106256 O\n0.074127 0.146734 0.912708 O\n0.926234 0.853395 0.087895 O\n0.755965 0.508481 0.899943 O\n0.244514 0.491505 0.099772 O\n0.922154 0.850793 0.731535 O\n0.078750 0.151648 0.268456 O\n0.201027 0.395068 0.731677 O\n0.799722 0.602229 0.268295 O\n0.614926 0.229756 0.492366 O\n0.382880 0.750067 0.500661 O\n",
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{
"id": "mp-1044282",
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"structure_string": "Mg2 Ti2 Fe2 P6 O24\n1.0\n7.334917 -4.310679 0.000000\n7.334917 4.310679 0.000000\n4.801562 0.000000 7.023387\nMg Ti Fe P O\n2 2 2 6 24\ndirect\n0.002019 0.002019 0.002019 Mg\n0.502019 0.502019 0.502019 Mg\n0.855538 0.855538 0.855538 Ti\n0.355538 0.355538 0.355538 Ti\n0.644620 0.644620 0.644620 Fe\n0.144620 0.144620 0.144620 Fe\n0.953976 0.544620 0.249130 P\n0.544620 0.249130 0.953976 P\n0.249130 0.953976 0.544620 P\n0.749130 0.044620 0.453976 P\n0.453976 0.749130 0.044620 P\n0.044620 0.453976 0.749130 P\n0.889344 0.496632 0.680592 O\n0.680592 0.889344 0.496632 O\n0.946117 0.741706 0.087999 O\n0.496632 0.680592 0.889344 O\n0.996632 0.389344 0.180592 O\n0.758784 0.559957 0.408471 O\n0.741706 0.087999 0.946117 O\n0.559957 0.408471 0.758784 O\n0.814314 0.996207 0.619977 O\n0.408471 0.758784 0.559957 O\n0.908471 0.059957 0.258784 O\n0.619977 0.814314 0.996207 O\n0.389344 0.180592 0.996632 O\n0.087999 0.946117 0.741706 O\n0.587999 0.241706 0.446117 O\n0.180592 0.996632 0.389344 O\n0.446117 0.587999 0.241706 O\n0.258784 0.908471 0.059957 O\n0.241706 0.446117 0.587999 O\n0.996207 0.619977 0.814314 O\n0.496207 0.314314 0.119977 O\n0.059957 0.258784 0.908471 O\n0.314314 0.119977 0.496207 O\n0.119977 0.496207 0.314314 O\n",
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{
"id": "mp-1179858",
"created_at": "2022-09-04T14:45:38.665950Z",
"structure_string": "Rb8 U4 H16 Se8 O48\n1.0\n13.972963 0.000000 0.000000\n0.000000 12.099169 0.000000\n0.000000 0.000000 7.705056\nRb U H Se O\n8 4 16 8 48\ndirect\n0.972253 0.614176 0.740262 Rb\n0.027747 0.385824 0.240262 Rb\n0.527747 0.114176 0.240262 Rb\n0.472253 0.885824 0.740262 Rb\n0.550168 0.644574 0.207542 Rb\n0.449832 0.355426 0.707542 Rb\n0.949832 0.144574 0.707542 Rb\n0.050168 0.855426 0.207542 Rb\n0.748514 0.402502 0.899983 U\n0.251486 0.597498 0.399983 U\n0.751486 0.902502 0.399983 U\n0.248514 0.097498 0.899983 U\n0.785547 0.470804 0.522872 H\n0.214453 0.529196 0.022872 H\n0.714453 0.970804 0.022872 H\n0.285547 0.029196 0.522872 H\n0.791484 0.340830 0.516916 H\n0.208516 0.659170 0.016916 H\n0.708516 0.840830 0.016916 H\n0.291484 0.159170 0.516916 H\n0.622927 0.383746 0.350589 H\n0.377073 0.616254 0.850589 H\n0.877073 0.883746 0.850589 H\n0.122927 0.116254 0.350589 H\n0.523881 0.388093 0.253557 H\n0.476119 0.611907 0.753557 H\n0.976119 0.888093 0.753557 H\n0.023881 0.111907 0.253557 H\n0.830416 0.615317 0.233754 Se\n0.169584 0.384683 0.733754 Se\n0.669584 0.115317 0.733754 Se\n0.330416 0.884683 0.233754 Se\n0.687089 0.690756 0.731304 Se\n0.312911 0.309244 0.231304 Se\n0.812911 0.190756 0.231304 Se\n0.187089 0.809244 0.731304 Se\n0.878859 0.393968 0.903652 O\n0.121141 0.606032 0.403652 O\n0.621141 0.893968 0.403652 O\n0.378859 0.106032 0.903652 O\n0.619104 0.412912 0.902833 O\n0.380896 0.587088 0.402833 O\n0.880896 0.912912 0.402833 O\n0.119104 0.087088 0.902833 O\n0.639952 0.750349 0.906727 O\n0.360048 0.249651 0.406727 O\n0.860048 0.250349 0.406727 O\n0.139952 0.749651 0.906727 O\n0.871395 0.557262 0.414879 O\n0.128605 0.442738 0.914879 O\n0.628605 0.057262 0.914879 O\n0.371395 0.942738 0.414879 O\n0.756822 0.722586 0.282518 O\n0.243178 0.277414 0.782518 O\n0.743178 0.222586 0.782518 O\n0.256822 0.777414 0.282518 O\n0.754038 0.523544 0.140707 O\n0.245962 0.476456 0.640707 O\n0.745962 0.023544 0.640707 O\n0.254038 0.976456 0.140707 O\n0.760937 0.585148 0.787197 O\n0.239063 0.414852 0.287197 O\n0.739063 0.085148 0.287197 O\n0.260937 0.914852 0.787197 O\n0.756773 0.403354 0.574817 O\n0.243227 0.596646 0.074817 O\n0.743227 0.903354 0.074817 O\n0.256773 0.096646 0.574817 O\n0.765233 0.782788 0.643218 O\n0.234767 0.217212 0.143218 O\n0.734767 0.282788 0.143218 O\n0.265233 0.717212 0.643218 O\n0.917838 0.653507 0.102939 O\n0.082162 0.346493 0.602939 O\n0.582162 0.153507 0.602939 O\n0.417838 0.846493 0.102939 O\n0.601915 0.650927 0.596728 O\n0.398085 0.349073 0.096728 O\n0.898085 0.150927 0.096728 O\n0.101915 0.849073 0.596728 O\n0.556945 0.410257 0.359848 O\n0.443055 0.589743 0.859848 O\n0.943055 0.910257 0.859848 O\n0.056945 0.089743 0.359848 O\n",
"nsites": 84,
"nelements": 5,
"elements": [
"Rb",
"U",
"H",
"Se",
"O"
],
"chemical_system": "H-O-Rb-Se-U",
"density": 3.890111195237564,
"density_atomic": 0.06448510844880025,
"volume": 1302.6263275449735,
"volume_molar": 9.338808454949637,
"formula_full": "Rb8 U4 H16 Se8 O48",
"formula_reduced": "Rb2UH4(SeO6)2",
"formula_anonymous": "AB2C2D4E12",
"energy": -530.37526223,
"energy_per_atom": -6.313991217023809,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -497.39926223,
"band_gap": 2.2639,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0812166,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:10.785000Z",
"spacegroup": 33
},
{
"id": "mp-755719",
"created_at": "2022-09-04T14:45:38.689978Z",
"structure_string": "V4 O5 F7\n1.0\n5.202237 0.000000 0.000000\n-0.019309 5.388270 0.000000\n-0.033715 -0.273965 7.503193\nV O F\n4 5 7\ndirect\n0.520064 0.511970 0.495897 V\n0.532201 0.529758 0.983484 V\n0.971019 0.011522 0.494553 V\n0.033096 0.020479 0.995588 V\n0.281782 0.204196 0.961556 O\n0.576071 0.498701 0.761030 O\n0.722602 0.207669 0.459951 O\n0.708409 0.780279 0.041086 O\n0.771295 0.707220 0.463889 O\n0.095952 0.980917 0.249960 F\n0.221823 0.286795 0.540280 F\n0.204499 0.695356 0.955881 F\n0.269895 0.787312 0.545432 F\n0.408223 0.492811 0.243905 F\n0.782950 0.287856 0.054985 F\n0.900120 0.997159 0.752519 F\n",
"nsites": 16,
"nelements": 3,
"elements": [
"V",
"O",
"F"
],
"chemical_system": "F-O-V",
"density": 3.290341720370921,
"density_atomic": 0.07607367235996271,
"volume": 210.32243486671405,
"volume_molar": 7.9161956734580246,
"formula_full": "V4 O5 F7",
"formula_reduced": "V4O5F7",
"formula_anonymous": "A4B5C7",
"energy": -118.50753562,
"energy_per_atom": -7.40672097625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -105.03853562,
"band_gap": 1.3004,
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"is_magnetic": true,
"total_magnetization": 2.977519,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:06.787000Z",
"spacegroup": 1
}
]
}