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{
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{
"id": "mp-1103583",
"created_at": "2022-09-04T14:47:29.785218Z",
"structure_string": "Tl2 Mo6 Se6\n1.0\n4.952686 -8.578304 0.000000\n4.952686 8.578304 0.000000\n0.000000 0.000000 4.515968\nTl Mo Se\n2 6 6\ndirect\n0.333333 0.666667 0.750000 Tl\n0.666667 0.333333 0.250000 Tl\n0.978742 0.834798 0.750000 Mo\n0.856056 0.021258 0.750000 Mo\n0.165202 0.143944 0.750000 Mo\n0.021258 0.165202 0.250000 Mo\n0.143944 0.978742 0.250000 Mo\n0.834798 0.856056 0.250000 Mo\n0.283655 0.957180 0.750000 Se\n0.673525 0.716345 0.750000 Se\n0.042820 0.326475 0.750000 Se\n0.716345 0.042820 0.250000 Se\n0.326475 0.283655 0.250000 Se\n0.957180 0.673525 0.250000 Se\n",
"nsites": 14,
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"elements": [
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"Mo",
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"density": 6.3100552924373305,
"density_atomic": 0.03648421083201439,
"volume": 383.7276367155294,
"volume_molar": 16.506156012879014,
"formula_full": "Tl2 Mo6 Se6",
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"spacegroup": 176
},
{
"id": "mp-697558",
"created_at": "2022-09-04T14:47:31.561131Z",
"structure_string": "Sb2 H24 C4 N12 F10\n1.0\n4.255934 8.001933 0.000000\n-4.255934 8.001933 0.000000\n0.000000 5.066169 8.361023\nSb H C N F\n2 24 4 12 10\ndirect\n0.654315 0.654315 0.862116 Sb\n0.345685 0.345685 0.137884 Sb\n0.003825 0.213661 0.770197 H\n0.213661 0.003825 0.770197 H\n0.996175 0.786339 0.229803 H\n0.786339 0.996175 0.229803 H\n0.010891 0.732665 0.830182 H\n0.732665 0.010891 0.830182 H\n0.989109 0.267335 0.169818 H\n0.267335 0.989109 0.169818 H\n0.213880 0.738350 0.805631 H\n0.738350 0.213880 0.805631 H\n0.786120 0.261650 0.194369 H\n0.261650 0.786120 0.194369 H\n0.625555 0.834519 0.136664 H\n0.834519 0.625555 0.136664 H\n0.374445 0.165481 0.863336 H\n0.165481 0.374445 0.863336 H\n0.786299 0.508604 0.548308 H\n0.508604 0.786299 0.548308 H\n0.213701 0.491396 0.451692 H\n0.491396 0.213701 0.451692 H\n0.921739 0.443723 0.370045 H\n0.443723 0.921739 0.370045 H\n0.078261 0.556277 0.629955 H\n0.556277 0.078261 0.629955 H\n0.985664 0.985664 0.801551 C\n0.014336 0.014336 0.198449 C\n0.680443 0.680443 0.354063 C\n0.319557 0.319557 0.645937 C\n0.075428 0.075428 0.779516 N\n0.924572 0.924572 0.220484 N\n0.076803 0.804506 0.812780 N\n0.804506 0.076803 0.812780 N\n0.923197 0.195494 0.187220 N\n0.195494 0.923197 0.187220 N\n0.715835 0.715835 0.196271 N\n0.284165 0.284165 0.803729 N\n0.799200 0.526393 0.432915 N\n0.526393 0.799200 0.432915 N\n0.200800 0.473607 0.567085 N\n0.473607 0.200800 0.567085 N\n0.759461 0.759461 0.636605 F\n0.240539 0.240539 0.363395 F\n0.429527 0.771937 0.768717 F\n0.771937 0.429527 0.768717 F\n0.570473 0.228063 0.231283 F\n0.228063 0.570473 0.231283 F\n0.919733 0.580495 0.867178 F\n0.580495 0.919733 0.867178 F\n0.080267 0.419505 0.132822 F\n0.419505 0.080267 0.132822 F\n",
"nsites": 52,
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"elements": [
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"H",
"C",
"N",
"F"
],
"chemical_system": "C-F-H-N-Sb",
"density": 1.9647729158073732,
"density_atomic": 0.09131121775942382,
"volume": 569.4809605650377,
"volume_molar": 6.595181739735896,
"formula_full": "Sb2 H24 C4 N12 F10",
"formula_reduced": "SbH12C2N6F5",
"formula_anonymous": "AB2C5D6E12",
"energy": -299.82409325,
"energy_per_atom": -5.765847947115384,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -290.87209325,
"band_gap": 4.946,
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"is_magnetic": false,
"total_magnetization": 0.0043878,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:14.437000Z",
"spacegroup": 12
},
{
"id": "mp-555560",
"created_at": "2022-09-04T14:47:37.368097Z",
"structure_string": "Cd2 Te2 Mo2 O12\n1.0\n5.361574 0.000000 0.000000\n0.000000 5.361574 0.000000\n0.000000 0.000000 9.345559\nCd Te Mo O\n2 2 2 12\ndirect\n0.000000 0.000000 0.500000 Cd\n0.500000 0.500000 0.500000 Cd\n0.500000 0.000000 0.755509 Te\n0.000000 0.500000 0.244491 Te\n0.500000 0.000000 0.186355 Mo\n0.000000 0.500000 0.813645 Mo\n0.682057 0.182057 0.072904 O\n0.317943 0.817943 0.072904 O\n0.191969 0.691969 0.377721 O\n0.808031 0.308031 0.377721 O\n0.781197 0.281197 0.714581 O\n0.218803 0.718803 0.714581 O\n0.691969 0.808031 0.622279 O\n0.281197 0.218803 0.285419 O\n0.308031 0.191969 0.622279 O\n0.817943 0.682057 0.927096 O\n0.182057 0.317943 0.927096 O\n0.718803 0.781197 0.285419 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Cd",
"Te",
"Mo",
"O"
],
"chemical_system": "Cd-Mo-O-Te",
"density": 5.339739431143151,
"density_atomic": 0.06700120486536355,
"volume": 268.65188523356164,
"volume_molar": 8.988108157310409,
"formula_full": "Cd2 Te2 Mo2 O12",
"formula_reduced": "CdTeMoO6",
"formula_anonymous": "ABCD6",
"energy": -120.36075393,
"energy_per_atom": -6.6867085516666664,
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"updated_at": "2021-11-28T01:38:19.832000Z",
"spacegroup": 113
},
{
"id": "mp-1203593",
"created_at": "2022-09-04T14:47:29.785657Z",
"structure_string": "Cs8 Zr12 B2 Br34\n1.0\n12.864400 0.000000 0.000000\n0.000000 12.864400 0.000000\n0.000000 0.000000 11.820461\nCs Zr B Br\n8 12 2 34\ndirect\n0.479031 0.719372 0.339192 Cs\n0.020969 0.219372 0.660808 Cs\n0.520969 0.280628 0.339192 Cs\n0.979031 0.780628 0.660808 Cs\n0.719372 0.520969 0.660808 Cs\n0.780628 0.020969 0.339192 Cs\n0.280628 0.479031 0.660808 Cs\n0.219372 0.979031 0.339192 Cs\n0.592049 0.907951 0.697330 Zr\n0.907951 0.407951 0.302670 Zr\n0.407951 0.092049 0.697330 Zr\n0.092049 0.592049 0.302670 Zr\n0.591950 0.908050 0.978223 Zr\n0.908050 0.408050 0.021777 Zr\n0.408050 0.091950 0.978223 Zr\n0.091950 0.591950 0.021777 Zr\n0.871148 0.628852 0.159269 Zr\n0.628852 0.128852 0.840731 Zr\n0.128852 0.371148 0.159269 Zr\n0.371148 0.871148 0.840731 Zr\n0.000000 0.500000 0.161692 B\n0.500000 0.000000 0.838308 B\n0.000000 0.500000 0.836702 Br\n0.500000 0.000000 0.163298 Br\n0.705464 0.794536 0.159802 Br\n0.794536 0.294536 0.840198 Br\n0.294536 0.205464 0.159802 Br\n0.205464 0.705464 0.840198 Br\n0.455730 0.747870 0.679675 Br\n0.044270 0.247870 0.320325 Br\n0.544270 0.252130 0.679675 Br\n0.955730 0.752130 0.320325 Br\n0.747870 0.544270 0.320325 Br\n0.752130 0.044270 0.679675 Br\n0.252130 0.455730 0.320325 Br\n0.247870 0.955730 0.679675 Br\n0.704772 0.795228 0.528495 Br\n0.795228 0.295228 0.471505 Br\n0.295228 0.204772 0.528495 Br\n0.204772 0.704772 0.471505 Br\n0.000000 0.500000 0.487796 Br\n0.500000 0.000000 0.512204 Br\n0.459393 0.746055 0.998358 Br\n0.040607 0.246055 0.001642 Br\n0.540607 0.253945 0.998358 Br\n0.959393 0.753945 0.001642 Br\n0.746055 0.540607 0.001642 Br\n0.753945 0.040607 0.998358 Br\n0.253945 0.459393 0.001642 Br\n0.246055 0.959393 0.998358 Br\n0.708848 0.791152 0.837505 Br\n0.791152 0.291152 0.162495 Br\n0.291152 0.208848 0.837505 Br\n0.208848 0.708848 0.162495 Br\n0.500000 0.500000 0.500000 Br\n0.000000 0.000000 0.500000 Br\n",
"nsites": 56,
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"elements": [
"Cs",
"Zr",
"B",
"Br"
],
"chemical_system": "B-Br-Cs-Zr",
"density": 4.156260029663905,
"density_atomic": 0.028626914560482067,
"volume": 1956.2010387701728,
"volume_molar": 21.03663930416464,
"formula_full": "Cs8 Zr12 B2 Br34",
"formula_reduced": "Cs4Zr6BBr17",
"formula_anonymous": "AB4C6D17",
"energy": -284.09938883,
"energy_per_atom": -5.0732033719642855,
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"band_gap": 1.0312,
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"updated_at": "2021-11-28T01:38:10.735000Z",
"spacegroup": 113
},
{
"id": "mp-735131",
"created_at": "2022-09-04T14:47:39.203905Z",
"structure_string": "Sr8 Fe8 H8 O4 F40\n1.0\n3.977271 -10.027368 0.000000\n3.977271 10.027368 0.000000\n0.000000 0.000000 10.945717\nSr Fe H O F\n8 8 8 4 40\ndirect\n0.530267 0.969733 0.750000 Sr\n0.969733 0.530267 0.250000 Sr\n0.469733 0.030267 0.250000 Sr\n0.030267 0.469733 0.750000 Sr\n0.619808 0.380192 0.953114 Sr\n0.380192 0.619808 0.046886 Sr\n0.880192 0.119808 0.453114 Sr\n0.119808 0.880192 0.546886 Sr\n0.715637 0.784363 0.750000 Fe\n0.784363 0.715637 0.250000 Fe\n0.284363 0.215637 0.250000 Fe\n0.215637 0.284363 0.750000 Fe\n0.680832 0.319168 0.564472 Fe\n0.319168 0.680832 0.435528 Fe\n0.819168 0.180832 0.064472 Fe\n0.180832 0.819168 0.935528 Fe\n0.454206 0.340023 0.579872 H\n0.340023 0.454206 0.420128 H\n0.840023 0.954206 0.079872 H\n0.954206 0.840023 0.920128 H\n0.545794 0.659977 0.420128 H\n0.659977 0.545794 0.579872 H\n0.159977 0.045794 0.920128 H\n0.045794 0.159977 0.079872 H\n0.580933 0.419067 0.551459 O\n0.419067 0.580933 0.448541 O\n0.919067 0.080933 0.051459 O\n0.080933 0.919067 0.948541 O\n0.695932 0.906129 0.635335 F\n0.906129 0.695932 0.364665 F\n0.406129 0.195932 0.135335 F\n0.195932 0.406129 0.864665 F\n0.304068 0.093871 0.364665 F\n0.093871 0.304068 0.635335 F\n0.593871 0.804068 0.864665 F\n0.804068 0.593871 0.135335 F\n0.447620 0.071628 0.578536 F\n0.071628 0.447620 0.421464 F\n0.571628 0.947620 0.078536 F\n0.947620 0.571628 0.921464 F\n0.552380 0.928372 0.421464 F\n0.928372 0.552380 0.578536 F\n0.428372 0.052380 0.921464 F\n0.052380 0.428372 0.078536 F\n0.243952 0.176024 0.625670 F\n0.176024 0.243952 0.374330 F\n0.676024 0.743952 0.125670 F\n0.743952 0.676024 0.874330 F\n0.756048 0.823976 0.374330 F\n0.823976 0.756048 0.625670 F\n0.323976 0.256048 0.874330 F\n0.256048 0.323976 0.125670 F\n0.801627 0.198373 0.888509 F\n0.198373 0.801627 0.111491 F\n0.698373 0.301627 0.388509 F\n0.301627 0.698373 0.611491 F\n0.679847 0.320153 0.747099 F\n0.320153 0.679847 0.252901 F\n0.820153 0.179847 0.247099 F\n0.179847 0.820153 0.752901 F\n0.970324 0.029676 0.789711 F\n0.029676 0.970324 0.210289 F\n0.529676 0.470324 0.289711 F\n0.470324 0.529676 0.710289 F\n0.780552 0.219448 0.602212 F\n0.219448 0.780552 0.397788 F\n0.719448 0.280552 0.102212 F\n0.280552 0.719448 0.897788 F\n",
"nsites": 68,
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"elements": [
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"F"
],
"chemical_system": "F-Fe-H-O-Sr",
"density": 3.765354896277979,
"density_atomic": 0.07788656746153987,
"volume": 873.0645375221881,
"volume_molar": 7.731937555180763,
"formula_full": "Sr8 Fe8 H8 O4 F40",
"formula_reduced": "Sr2Fe2H2OF10",
"formula_anonymous": "AB2C2D2E10",
"energy": -407.43105681,
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"updated_at": "2021-11-28T01:38:16.635000Z",
"spacegroup": 64
},
{
"id": "mp-504807",
"created_at": "2022-09-04T14:47:29.816972Z",
"structure_string": "Mg2 P4 H40 C8 N16 O24\n1.0\n21.796584 0.000000 0.000000\n0.000000 5.422712 0.000000\n0.000000 5.260521 7.395445\nMg P H C N O\n2 4 40 8 16 24\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.915940 0.595021 0.895843 P\n0.415940 0.404979 0.604157 P\n0.084060 0.404979 0.104157 P\n0.584060 0.595021 0.395843 P\n0.827103 0.639569 0.764423 H\n0.327103 0.360431 0.735577 H\n0.172897 0.360431 0.235577 H\n0.672897 0.639569 0.264423 H\n0.905583 0.529016 0.154979 H\n0.405583 0.470984 0.345021 H\n0.094417 0.470984 0.845021 H\n0.594417 0.529016 0.654979 H\n0.988718 0.952122 0.345962 H\n0.488718 0.047878 0.154038 H\n0.011282 0.047878 0.654038 H\n0.511282 0.952122 0.845962 H\n0.955950 0.709067 0.567108 H\n0.455950 0.290933 0.932892 H\n0.044050 0.290933 0.432892 H\n0.544050 0.709067 0.067108 H\n0.886409 0.353924 0.623144 H\n0.386409 0.646076 0.876856 H\n0.113591 0.646076 0.376856 H\n0.613591 0.353924 0.123144 H\n0.868456 0.293422 0.462653 H\n0.368456 0.706578 0.037347 H\n0.131544 0.706578 0.537347 H\n0.631544 0.293422 0.962653 H\n0.843930 0.070641 0.000831 H\n0.343930 0.929359 0.499169 H\n0.156070 0.929359 0.999169 H\n0.656070 0.070641 0.500831 H\n0.787535 0.785258 0.102207 H\n0.287535 0.214742 0.397793 H\n0.212465 0.214742 0.897793 H\n0.712465 0.785258 0.602207 H\n0.702208 0.830030 0.951378 H\n0.202208 0.169970 0.548622 H\n0.297792 0.169970 0.048622 H\n0.797792 0.830030 0.451378 H\n0.681310 0.176220 0.752170 H\n0.181310 0.823780 0.747830 H\n0.318690 0.823780 0.247830 H\n0.818690 0.176220 0.252170 H\n0.925724 0.653778 0.375782 C\n0.425724 0.346222 0.124218 C\n0.074276 0.346222 0.624218 C\n0.574276 0.653778 0.875782 C\n0.762006 0.183068 0.865976 C\n0.262006 0.816932 0.634024 C\n0.237994 0.816932 0.134024 C\n0.737994 0.183068 0.365976 C\n0.956280 0.798311 0.432785 N\n0.456280 0.201689 0.067215 N\n0.043720 0.201689 0.567215 N\n0.543720 0.798311 0.932785 N\n0.884503 0.439434 0.489469 N\n0.384503 0.560566 0.010531 N\n0.115497 0.560566 0.510531 N\n0.615497 0.439434 0.989469 N\n0.799546 0.006320 0.008679 N\n0.299546 0.993680 0.491321 N\n0.200454 0.993680 0.991321 N\n0.700454 0.006320 0.508679 N\n0.708403 0.057687 0.864476 N\n0.208403 0.942313 0.635524 N\n0.291597 0.942313 0.135524 N\n0.791597 0.057687 0.364476 N\n0.962822 0.829436 0.862607 O\n0.462822 0.170564 0.637393 O\n0.037178 0.170564 0.137393 O\n0.537178 0.829436 0.362607 O\n0.936102 0.358298 0.865575 O\n0.436102 0.641702 0.634425 O\n0.063898 0.641702 0.134425 O\n0.563898 0.358298 0.365575 O\n0.859308 0.774818 0.765551 O\n0.359308 0.225182 0.734449 O\n0.140692 0.225182 0.234449 O\n0.640692 0.774818 0.265551 O\n0.890427 0.423162 0.098431 O\n0.390427 0.576838 0.401569 O\n0.109573 0.576838 0.901569 O\n0.609573 0.423162 0.598431 O\n0.933330 0.725578 0.215070 O\n0.433330 0.274422 0.284930 O\n0.066670 0.274422 0.784930 O\n0.566670 0.725578 0.715070 O\n0.774594 0.457751 0.741570 O\n0.274594 0.542249 0.758430 O\n0.225406 0.542249 0.258430 O\n0.725406 0.457751 0.241570 O\n",
"nsites": 94,
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"elements": [
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"P",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-Mg-N-O-P",
"density": 1.74200598469013,
"density_atomic": 0.10753716099679085,
"volume": 874.1164368548391,
"volume_molar": 5.600055556776056,
"formula_full": "Mg2 P4 H40 C8 N16 O24",
"formula_reduced": "MgP2H20C4(N2O3)4",
"formula_anonymous": "AB2C4D8E12F20",
"energy": -599.41277332,
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"spacegroup": 14
},
{
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