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{
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"results": [
{
"id": "mp-1203291",
"created_at": "2022-09-04T14:41:22.790659Z",
"structure_string": "U10 Pb4 O44\n1.0\n6.838357 0.000000 0.000000\n0.000000 11.534420 0.000000\n0.000000 7.875617 12.691477\nU Pb O\n10 4 44\ndirect\n0.535048 0.807139 0.106755 U\n0.035048 0.192861 0.393245 U\n0.464952 0.192861 0.893245 U\n0.964952 0.807139 0.606755 U\n0.506547 0.594630 0.710030 U\n0.006547 0.405370 0.789970 U\n0.493453 0.405370 0.289970 U\n0.993453 0.594630 0.210030 U\n0.500000 0.000000 0.500000 U\n0.000000 0.000000 0.000000 U\n0.602988 0.746489 0.401004 Pb\n0.102988 0.253511 0.098996 Pb\n0.397012 0.253511 0.598996 Pb\n0.897012 0.746489 0.901004 Pb\n0.537426 0.839969 0.218553 O\n0.037426 0.160031 0.281447 O\n0.462574 0.160031 0.781447 O\n0.962574 0.839969 0.718553 O\n0.578344 0.774398 0.998186 O\n0.078344 0.225602 0.501814 O\n0.421656 0.225602 0.001814 O\n0.921656 0.774398 0.498186 O\n0.514691 0.592761 0.837260 O\n0.014691 0.407239 0.662740 O\n0.485309 0.407239 0.162740 O\n0.985309 0.592761 0.337260 O\n0.526915 0.605749 0.577026 O\n0.026915 0.394251 0.922974 O\n0.473085 0.394251 0.422974 O\n0.973085 0.605749 0.077026 O\n0.520774 0.922988 0.408316 O\n0.020774 0.077012 0.091684 O\n0.479226 0.077012 0.591684 O\n0.979226 0.922988 0.908316 O\n0.605475 0.807663 0.622234 O\n0.105475 0.192337 0.877766 O\n0.394525 0.192337 0.377766 O\n0.894525 0.807663 0.122234 O\n0.834808 0.595391 0.714703 O\n0.334808 0.404609 0.785297 O\n0.165192 0.404609 0.285297 O\n0.665192 0.595391 0.214703 O\n0.713142 0.326819 0.827430 O\n0.213142 0.673181 0.672570 O\n0.286858 0.673181 0.172570 O\n0.786858 0.326819 0.327430 O\n0.689714 0.028907 0.987398 O\n0.189714 0.971093 0.512602 O\n0.310286 0.971093 0.012602 O\n0.810286 0.028907 0.487398 O\n0.897994 0.761975 0.349213 O\n0.397994 0.238025 0.150787 O\n0.102006 0.238025 0.650787 O\n0.602006 0.761975 0.849213 O\n0.836426 0.345360 0.091646 O\n0.336426 0.654640 0.408354 O\n0.163574 0.654640 0.908354 O\n0.663574 0.345360 0.591646 O\n",
"nsites": 58,
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"elements": [
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"Pb",
"O"
],
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"density": 6.490919249767779,
"density_atomic": 0.0579386398548995,
"volume": 1001.0590539449005,
"volume_molar": 10.393997468842455,
"formula_full": "U10 Pb4 O44",
"formula_reduced": "U5(PbO11)2",
"formula_anonymous": "A2B5C22",
"energy": -488.50267690999993,
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"updated_at": "2021-11-28T01:35:19.542000Z",
"spacegroup": 14
},
{
"id": "mp-1197151",
"created_at": "2022-09-04T14:41:22.799648Z",
"structure_string": "Cd4 Br8 O32\n1.0\n0.000000 0.000000 -6.214840\n0.000000 -9.361070 0.000000\n-12.663561 0.000000 0.000000\nCd Br O\n4 8 32\ndirect\n0.812165 0.322123 0.468783 Cd\n0.312165 0.677877 0.031217 Cd\n0.187835 0.177877 0.968783 Cd\n0.687835 0.822123 0.531217 Cd\n0.569364 0.410248 0.133567 Br\n0.069364 0.589752 0.366433 Br\n0.430636 0.089752 0.633567 Br\n0.930636 0.910248 0.866433 Br\n0.532964 0.967776 0.139284 Br\n0.032964 0.032224 0.360716 Br\n0.467036 0.532224 0.639284 Br\n0.967036 0.467776 0.860716 Br\n0.994957 0.746973 0.420866 O\n0.494957 0.253027 0.079134 O\n0.005043 0.753027 0.920866 O\n0.505043 0.246973 0.579134 O\n0.582186 0.789744 0.131045 O\n0.082186 0.210256 0.368955 O\n0.417814 0.710256 0.631045 O\n0.917814 0.289744 0.868955 O\n0.644985 0.515946 0.032940 O\n0.144985 0.484054 0.467060 O\n0.355015 0.984054 0.532940 O\n0.855015 0.015946 0.967060 O\n0.928443 0.007559 0.240845 O\n0.428443 0.992441 0.259155 O\n0.071557 0.492441 0.740845 O\n0.571557 0.507559 0.759155 O\n0.823434 0.028469 0.449812 O\n0.323434 0.971531 0.050188 O\n0.176566 0.471531 0.949812 O\n0.676566 0.528469 0.550188 O\n0.839160 0.507568 0.327684 O\n0.339160 0.492432 0.172316 O\n0.160840 0.992432 0.827684 O\n0.660840 0.007568 0.672316 O\n0.512902 0.734411 0.382719 O\n0.012902 0.265589 0.117281 O\n0.487098 0.765589 0.882719 O\n0.987098 0.234411 0.617281 O\n0.547397 0.271027 0.345381 O\n0.047397 0.728973 0.154619 O\n0.452603 0.228973 0.845381 O\n0.952603 0.771027 0.654619 O\n",
"nsites": 44,
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"elements": [
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],
"chemical_system": "Br-Cd-O",
"density": 3.608197412870443,
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"volume": 736.7349821132727,
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"formula_full": "Cd4 Br8 O32",
"formula_reduced": "Cd(BrO4)2",
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"energy": -179.46760351,
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"updated_at": "2021-11-28T01:35:21.563000Z",
"spacegroup": 19
},
{
"id": "mp-17761",
"created_at": "2022-09-04T14:41:22.802837Z",
"structure_string": "Ca6 Ge6 O18\n1.0\n7.382233 0.000000 0.000000\n-0.019213 7.632506 0.000000\n-0.720212 -1.928010 7.989465\nCa Ge O\n6 6 18\ndirect\n0.968698 0.247346 0.989660 Ca\n0.031302 0.752654 0.010340 Ca\n0.261027 0.926668 0.709393 Ca\n0.738973 0.073332 0.290607 Ca\n0.257863 0.427273 0.704930 Ca\n0.742137 0.572727 0.295070 Ca\n0.222386 0.055250 0.322685 Ge\n0.777614 0.944750 0.677315 Ge\n0.223915 0.607336 0.318814 Ge\n0.776085 0.392664 0.681186 Ge\n0.445343 0.274740 0.096694 Ge\n0.554657 0.725260 0.903306 Ge\n0.742560 0.181289 0.733628 O\n0.257440 0.818711 0.266372 O\n0.771888 0.370669 0.468281 O\n0.228112 0.629331 0.531719 O\n0.771821 0.864252 0.462040 O\n0.228179 0.135748 0.537960 O\n0.580326 0.871164 0.760039 O\n0.419674 0.128836 0.239961 O\n0.974464 0.925838 0.807145 O\n0.025536 0.074162 0.192855 O\n0.578551 0.502157 0.770109 O\n0.421449 0.497843 0.229891 O\n0.682445 0.272830 0.099554 O\n0.317555 0.727170 0.900446 O\n0.287618 0.226738 0.921599 O\n0.712382 0.773262 0.078401 O\n0.026064 0.524315 0.188714 O\n0.973936 0.475685 0.811286 O\n",
"nsites": 30,
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"elements": [
"Ca",
"Ge",
"O"
],
"chemical_system": "Ca-Ge-O",
"density": 3.557028966564137,
"density_atomic": 0.06664209684975497,
"volume": 450.1659074088738,
"volume_molar": 9.03654153256455,
"formula_full": "Ca6 Ge6 O18",
"formula_reduced": "CaGeO3",
"formula_anonymous": "ABC3",
"energy": -211.33452286,
"energy_per_atom": -7.044484095333333,
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"updated_at": "2021-11-28T01:35:09.573000Z",
"spacegroup": 2
},
{
"id": "mp-989642",
"created_at": "2022-09-04T14:41:22.806559Z",
"structure_string": "Cs2 Na1 Al1 H6\n1.0\n0.000000 4.312959 4.312959\n4.312959 0.000000 4.312959\n4.312959 4.312959 0.000000\nCs Na Al H\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Cs\n0.750000 0.750000 0.750000 Cs\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Al\n0.208755 0.791245 0.791245 H\n0.208755 0.791245 0.208755 H\n0.791245 0.208755 0.791245 H\n0.791245 0.791245 0.208755 H\n0.208755 0.208755 0.791245 H\n0.791245 0.208755 0.208755 H\n",
"nsites": 10,
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"elements": [
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"Na",
"Al",
"H"
],
"chemical_system": "Al-Cs-H-Na",
"density": 3.330576687851367,
"density_atomic": 0.0623223778914394,
"volume": 160.4560085531268,
"volume_molar": 9.662886692946934,
"formula_full": "Cs2 Na1 Al1 H6",
"formula_reduced": "Cs2NaAlH6",
"formula_anonymous": "ABC2D6",
"energy": -30.414902230000003,
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"energy_above_hull": null,
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"energy_uncorrected": -29.34090223,
"band_gap": 1.9338,
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"total_magnetization": 1.48e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:25.854000Z",
"spacegroup": 225
},
{
"id": "mp-1197178",
"created_at": "2022-09-04T14:41:22.808371Z",
"structure_string": "In4 Si4 H44 C12 Br12 N4\n1.0\n11.378365 0.000000 0.000000\n0.000000 9.386194 0.000000\n0.000000 3.654236 13.307010\nIn Si H C Br N\n4 4 44 12 12 4\ndirect\n0.645936 0.973952 0.801685 In\n0.145936 0.026048 0.698315 In\n0.354064 0.026048 0.198315 In\n0.854064 0.973952 0.301686 In\n0.713761 0.650985 0.716292 Si\n0.213761 0.349015 0.783708 Si\n0.286239 0.349015 0.283708 Si\n0.786239 0.650985 0.216292 Si\n0.755638 0.906416 0.645116 H\n0.255638 0.093584 0.854884 H\n0.244362 0.093584 0.354884 H\n0.744362 0.906416 0.145116 H\n0.836022 0.844342 0.745553 H\n0.336022 0.155658 0.754447 H\n0.163978 0.155658 0.254447 H\n0.663978 0.844342 0.245553 H\n0.800776 0.530933 0.883133 H\n0.300776 0.469067 0.616867 H\n0.199224 0.469067 0.116867 H\n0.699224 0.530933 0.383133 H\n0.685575 0.424145 0.852136 H\n0.185575 0.575855 0.647864 H\n0.314425 0.575855 0.147864 H\n0.814425 0.424145 0.352136 H\n0.651032 0.580234 0.896435 H\n0.151032 0.419766 0.603565 H\n0.348968 0.419766 0.103565 H\n0.848968 0.580234 0.396435 H\n0.574207 0.732960 0.574299 H\n0.074207 0.267040 0.925701 H\n0.425793 0.267040 0.425701 H\n0.925793 0.732960 0.074299 H\n0.501185 0.714675 0.691234 H\n0.001185 0.285325 0.808766 H\n0.498815 0.285325 0.308766 H\n0.998815 0.714675 0.191234 H\n0.537743 0.554878 0.651400 H\n0.037743 0.445122 0.848600 H\n0.462257 0.445122 0.348600 H\n0.962257 0.554878 0.151400 H\n0.835024 0.659232 0.564556 H\n0.335024 0.340768 0.935444 H\n0.164976 0.340768 0.435444 H\n0.664976 0.659232 0.064556 H\n0.820671 0.475895 0.642894 H\n0.320671 0.524105 0.857106 H\n0.179329 0.524105 0.357106 H\n0.679329 0.475895 0.142894 H\n0.919940 0.601487 0.676106 H\n0.419940 0.398513 0.823894 H\n0.080060 0.398513 0.323894 H\n0.580060 0.601487 0.176106 H\n0.712677 0.537749 0.849524 C\n0.212677 0.462251 0.650476 C\n0.287323 0.462251 0.150476 C\n0.787323 0.537749 0.349524 C\n0.568223 0.665739 0.652535 C\n0.068223 0.334261 0.847465 C\n0.431777 0.334261 0.347465 C\n0.931777 0.665739 0.152535 C\n0.833401 0.592133 0.642909 C\n0.333401 0.407867 0.857091 C\n0.166599 0.407867 0.357091 C\n0.666599 0.592133 0.142909 C\n0.791152 0.025394 0.926553 Br\n0.291152 0.974606 0.573447 Br\n0.208848 0.974606 0.073447 Br\n0.708848 0.025394 0.426553 Br\n0.467565 0.834366 0.885039 Br\n0.967565 0.165634 0.614961 Br\n0.532435 0.165634 0.114961 Br\n0.032435 0.834366 0.385039 Br\n0.579409 0.204459 0.671739 Br\n0.079409 0.795541 0.828261 Br\n0.420591 0.795541 0.328261 Br\n0.920591 0.204459 0.171739 Br\n0.751850 0.841796 0.718051 N\n0.251850 0.158204 0.781949 N\n0.248150 0.158204 0.281949 N\n0.748150 0.841796 0.218051 N\n",
"nsites": 80,
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"elements": [
"In",
"Si",
"H",
"C",
"Br",
"N"
],
"chemical_system": "Br-C-H-In-N-Si",
"density": 2.073907596035287,
"density_atomic": 0.0562911493763523,
"volume": 1421.1825639788356,
"volume_molar": 10.698201807422818,
"formula_full": "In4 Si4 H44 C12 Br12 N4",
"formula_reduced": "InSiH11C3Br3N",
"formula_anonymous": "ABCD3E3F11",
"energy": -386.31077061,
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"total_magnetization": 4.56e-05,
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"updated_at": "2021-11-28T01:35:22.535000Z",
"spacegroup": 14
},
{
"id": "mp-601693",
"created_at": "2022-09-04T14:41:22.819959Z",
"structure_string": "Yb2 Br2 O2\n1.0\n3.683547 0.000000 0.000000\n0.000000 3.683547 0.000000\n0.000000 0.000000 9.134782\nYb Br O\n2 2 2\ndirect\n0.000000 0.500000 0.854086 Yb\n0.500000 0.000000 0.145914 Yb\n0.000000 0.500000 0.332061 Br\n0.500000 0.000000 0.667939 Br\n0.500000 0.500000 0.000000 O\n0.000000 0.000000 0.000000 O\n",
"nsites": 6,
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"elements": [
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"Br",
"O"
],
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"density": 7.206250677535999,
"density_atomic": 0.04840838921531175,
"volume": 123.94545857151094,
"volume_molar": 12.44028330133979,
"formula_full": "Yb2 Br2 O2",
"formula_reduced": "YbBrO",
"formula_anonymous": "ABC",
"energy": -30.51202568,
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"updated_at": "2021-11-28T01:35:26.476000Z",
"spacegroup": 129
},
{
"id": "mp-18157",
"created_at": "2022-09-04T14:41:22.827504Z",
"structure_string": "Si4 P8 O28\n1.0\n12.193570 0.000000 0.000000\n0.000000 4.805481 0.000000\n0.000000 4.653177 7.766449\nSi P O\n4 8 28\ndirect\n0.352027 0.619538 0.154091 Si\n0.852027 0.380462 0.345909 Si\n0.647973 0.380462 0.845909 Si\n0.147973 0.619538 0.654091 Si\n0.199396 0.220400 0.052155 P\n0.699396 0.779600 0.447845 P\n0.800604 0.779600 0.947845 P\n0.300604 0.220400 0.552155 P\n0.018987 0.902472 0.303300 P\n0.518987 0.097528 0.196700 P\n0.981013 0.097528 0.696700 P\n0.481013 0.902472 0.803300 P\n0.264864 0.322793 0.159379 O\n0.764864 0.677207 0.340621 O\n0.735136 0.677207 0.840621 O\n0.235136 0.322793 0.659379 O\n0.240325 0.902985 0.072140 O\n0.740325 0.097015 0.427860 O\n0.759675 0.097015 0.927860 O\n0.259675 0.902985 0.572140 O\n0.187954 0.495935 0.867101 O\n0.687954 0.504065 0.632899 O\n0.812046 0.504065 0.132899 O\n0.312046 0.495935 0.367101 O\n0.423879 0.159472 0.625916 O\n0.923879 0.840528 0.874084 O\n0.576121 0.840528 0.374084 O\n0.076121 0.159472 0.125916 O\n0.536478 0.664049 0.762865 O\n0.036478 0.335951 0.737135 O\n0.463522 0.335951 0.237135 O\n0.963522 0.664049 0.262865 O\n0.561960 0.082471 0.850179 O\n0.061960 0.917529 0.649821 O\n0.438040 0.917529 0.149821 O\n0.938040 0.082471 0.350179 O\n0.390573 0.742131 0.937892 O\n0.890573 0.257869 0.562108 O\n0.609427 0.257869 0.062108 O\n0.109427 0.742131 0.437892 O\n",
"nsites": 40,
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"volume": 455.082604511444,
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"formula_full": "Si4 P8 O28",
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"formula_anonymous": "AB2C7",
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},
{
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