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{
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{
"id": "mp-1245250",
"created_at": "2022-09-04T14:45:14.986830Z",
"structure_string": "Al38 O21\n1.0\n5.640803 -0.014272 -0.065121\n2.806829 4.891684 -0.035563\n-0.573712 -0.020220 50.144233\nAl O\n38 21\nSelective dynamics\ndirect\n0.490773 0.501910 0.001714 T T T Al\n0.989992 0.501816 0.002039 T T T Al\n0.490312 0.001511 0.001851 T T T Al\n0.161610 0.167576 0.049053 T T T Al\n0.162698 0.668634 0.048996 T T T Al\n0.661761 0.667431 0.049028 T T T Al\n0.662911 0.168755 0.048988 T T T Al\n0.333325 0.333350 0.095239 F F F Al\n0.333325 0.833350 0.095239 F F F Al\n0.833325 0.833350 0.095239 F F F Al\n0.833325 0.333350 0.095239 F F F Al\n0.999992 0.000017 0.142858 F F F Al\n0.999992 0.500017 0.142858 F F F Al\n0.499992 0.500017 0.142858 F F F Al\n0.499992 0.000017 0.142858 F F F Al\n0.178572 0.166584 0.188742 T T T Al\n0.672705 0.162842 0.188769 T T T Al\n0.678069 0.669208 0.189059 T T T Al\n0.173424 0.664013 0.189252 T T T Al\n0.851848 0.329338 0.232871 T T T Al\n0.353123 0.834992 0.233555 T T T Al\n0.358664 0.335540 0.239418 T T T Al\n0.856496 0.841133 0.241267 T T T Al\n0.954698 0.427265 0.281751 T T T Al\n0.507112 0.951964 0.293164 T T T Al\n0.435866 0.441392 0.309393 T T T Al\n0.977294 0.983604 0.324354 T T T Al\n0.255494 0.706525 0.368468 T T T Al\n0.789332 0.290435 0.381692 T T T Al\n0.652021 0.837227 0.384975 T T T Al\n0.209335 0.408959 0.417456 T T T Al\n0.205622 0.953357 0.428748 T T T Al\n0.056282 0.713805 0.475425 T T T Al\n0.499746 0.074781 0.478407 T T T Al\n0.701296 0.425843 0.493021 T T T Al\n0.216900 0.099426 0.533434 T T T Al\n0.752223 0.158633 0.547291 T T T Al\n0.990292 0.002045 0.001770 T T T Al\n0.335467 0.330330 0.279509 T T T O\n0.851591 0.801522 0.278264 T T T O\n0.630230 0.589305 0.301141 T T T O\n0.135177 0.099559 0.302443 T T T O\n0.625156 0.100652 0.321612 T T T O\n0.184851 0.631002 0.332958 T T T O\n0.026094 0.057950 0.359028 T T T O\n0.620172 0.595511 0.361418 T T T O\n0.018163 0.658008 0.389036 T T T O\n0.528757 0.200867 0.390673 T T T O\n0.415570 0.773040 0.401991 T T T O\n0.973094 0.267475 0.411660 T T T O\n0.144368 0.695043 0.440046 T T T O\n0.359130 0.131837 0.444009 T T T O\n0.828988 0.073364 0.479186 T T T O\n0.779946 0.646761 0.475298 T T T O\n0.369129 0.453572 0.488021 T T T O\n0.322934 0.986804 0.500506 T T T O\n0.826997 0.369315 0.526330 T T T O\n0.088493 0.934476 0.553595 T T T O\n0.446311 0.179090 0.548771 T T T O\n",
"nsites": 59,
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"elements": [
"Al",
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],
"chemical_system": "Al-O",
"density": 1.6315694255363737,
"density_atomic": 0.042585243703463456,
"volume": 1385.4564367610167,
"volume_molar": 14.141379116987935,
"formula_full": "Al38 O21",
"formula_reduced": "Al38O21",
"formula_anonymous": "A21B38",
"energy": -355.15863223,
"energy_per_atom": -6.0196378344067805,
"energy_above_hull": null,
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"energy_uncorrected": -340.73163223,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.001775,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:58.870000Z",
"spacegroup": 1
},
{
"id": "mp-1182055",
"created_at": "2022-09-04T14:45:09.135536Z",
"structure_string": "Co2 H64 C16 S8 N4 O20\n1.0\n12.556520 0.000000 0.000000\n0.000000 9.892531 0.000000\n0.000000 6.871205 11.153841\nCo H C S N O\n2 64 16 8 4 20\ndirect\n0.500000 0.000000 0.500000 Co\n0.000000 0.000000 0.000000 Co\n0.005969 0.180673 0.470201 H\n0.424322 0.643440 0.342889 H\n0.769417 0.778524 0.465908 H\n0.902214 0.386959 0.465615 H\n0.402214 0.613041 0.034385 H\n0.019989 0.170672 0.337385 H\n0.137948 0.880525 0.918259 H\n0.500650 0.594395 0.714240 H\n0.894272 0.121035 0.416233 H\n0.999350 0.594395 0.214240 H\n0.835551 0.531651 0.330053 H\n0.335551 0.468349 0.169947 H\n0.921339 0.565021 0.772850 H\n0.644376 0.847029 0.356422 H\n0.565564 0.544003 0.145077 H\n0.711341 0.328344 0.914969 H\n0.730583 0.778524 0.965908 H\n0.789374 0.984559 0.987839 H\n0.105728 0.878965 0.583767 H\n0.394272 0.878965 0.083767 H\n0.648498 0.517022 0.650570 H\n0.924322 0.356560 0.157111 H\n0.480011 0.170672 0.837385 H\n0.499350 0.405605 0.285760 H\n0.505969 0.819327 0.029799 H\n0.788659 0.328344 0.414969 H\n0.494031 0.180673 0.970201 H\n0.637948 0.119475 0.581741 H\n0.097786 0.613041 0.534385 H\n0.075678 0.643440 0.842889 H\n0.994031 0.819327 0.529799 H\n0.980011 0.829328 0.662615 H\n0.078661 0.434979 0.227150 H\n0.300704 0.686174 0.263104 H\n0.934436 0.544003 0.645077 H\n0.800704 0.313826 0.236896 H\n0.664449 0.531651 0.830053 H\n0.351502 0.482978 0.349430 H\n0.148498 0.482978 0.849430 H\n0.855624 0.847029 0.856422 H\n0.851502 0.517022 0.150570 H\n0.862052 0.119475 0.081741 H\n0.575678 0.356560 0.657111 H\n0.288659 0.671656 0.085031 H\n0.269417 0.221476 0.034092 H\n0.710626 0.984559 0.487839 H\n0.144376 0.152971 0.143578 H\n0.434436 0.455997 0.854923 H\n0.519989 0.829328 0.162615 H\n0.699296 0.313826 0.736896 H\n0.578661 0.565021 0.272850 H\n0.605728 0.121035 0.916233 H\n0.210626 0.015441 0.012161 H\n0.597786 0.386959 0.965615 H\n0.362052 0.880525 0.418259 H\n0.199296 0.686174 0.763104 H\n0.230583 0.221476 0.534092 H\n0.065564 0.455997 0.354923 H\n0.211341 0.671656 0.585031 H\n0.164449 0.468349 0.669947 H\n0.355624 0.152971 0.643578 H\n0.289374 0.015441 0.512161 H\n0.421339 0.434979 0.727150 H\n0.000650 0.405605 0.785760 H\n0.858317 0.406834 0.386562 C\n0.034484 0.804317 0.609286 C\n0.371342 0.609640 0.293400 C\n0.965516 0.195683 0.390714 C\n0.641683 0.406834 0.886562 C\n0.628658 0.390360 0.706600 C\n0.534484 0.195683 0.890714 C\n0.128658 0.609640 0.793400 C\n0.465516 0.804317 0.109286 C\n0.141683 0.593166 0.613438 C\n0.358317 0.593166 0.113438 C\n0.025806 0.471712 0.274853 C\n0.871342 0.390360 0.206600 C\n0.974194 0.528288 0.725147 C\n0.525806 0.528288 0.225147 C\n0.474194 0.471712 0.774853 C\n0.190633 0.139561 0.721422 S\n0.890507 0.821801 0.995489 S\n0.390507 0.178199 0.504511 S\n0.609493 0.821801 0.495489 S\n0.690633 0.860439 0.778578 S\n0.809367 0.860439 0.278578 S\n0.109493 0.178199 0.004511 S\n0.309367 0.139561 0.221422 S\n0.430046 0.634632 0.184833 N\n0.069954 0.634632 0.684833 N\n0.930046 0.365368 0.315167 N\n0.569954 0.365368 0.815167 N\n0.815693 0.841005 0.781506 O\n0.261416 0.918703 0.511017 O\n0.315693 0.158995 0.718494 O\n0.663554 0.030867 0.728024 O\n0.664238 0.772202 0.924210 O\n0.184307 0.158995 0.218494 O\n0.864787 0.148530 0.995059 O\n0.635213 0.148530 0.495059 O\n0.336446 0.969133 0.271976 O\n0.335762 0.227798 0.075790 O\n0.836446 0.030867 0.228024 O\n0.163554 0.969133 0.771976 O\n0.164238 0.227798 0.575790 O\n0.761416 0.081297 0.988983 O\n0.135213 0.851470 0.004941 O\n0.238584 0.918703 0.011017 O\n0.738584 0.081297 0.488983 O\n0.364787 0.851470 0.504941 O\n0.835762 0.772202 0.424210 O\n0.684307 0.841005 0.281506 O\n",
"nsites": 114,
"nelements": 6,
"elements": [
"Co",
"H",
"C",
"S",
"N",
"O"
],
"chemical_system": "C-Co-H-N-O-S",
"density": 1.2070135457620548,
"density_atomic": 0.08228178213472818,
"volume": 1385.4828741231736,
"volume_molar": 7.318923586437818,
"formula_full": "Co2 H64 C16 S8 N4 O20",
"formula_reduced": "CoH32C8S4(NO5)2",
"formula_anonymous": "AB2C4D8E10F32",
"energy": -596.80359102,
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"updated_at": "2021-11-28T01:36:51.201000Z",
"spacegroup": 14
},
{
"id": "mp-1181795",
"created_at": "2022-09-04T14:39:42.621474Z",
"structure_string": "Hg4 C16 Br12 N4\n1.0\n18.991898 0.000000 0.000000\n0.000000 8.430482 0.000000\n0.000000 0.469947 8.653543\nHg C Br N\n4 16 12 4\ndirect\n0.463948 0.259231 0.937334 Hg\n0.963948 0.740769 0.062666 Hg\n0.479211 0.178985 0.444505 Hg\n0.979211 0.821015 0.555495 Hg\n0.697752 0.654008 0.530314 C\n0.197752 0.345992 0.469686 C\n0.755020 0.578431 0.528657 C\n0.255020 0.421569 0.471343 C\n0.578654 0.808875 0.529262 C\n0.078654 0.191125 0.470738 C\n0.640012 0.734408 0.531783 C\n0.140012 0.265592 0.468217 C\n0.297232 0.679826 0.939080 C\n0.797232 0.320174 0.060920 C\n0.424949 0.629836 0.900207 C\n0.924949 0.370164 0.099793 C\n0.245183 0.776287 0.960099 C\n0.745183 0.223713 0.039901 C\n0.193576 0.865087 0.983088 C\n0.693576 0.134913 0.016912 C\n0.548173 0.381375 0.110358 Br\n0.048173 0.618625 0.889642 Br\n0.633356 0.976968 0.999141 Br\n0.133356 0.023032 0.000859 Br\n0.380798 0.124558 0.770230 Br\n0.880798 0.875442 0.229770 Br\n0.574359 0.291659 0.599387 Br\n0.074359 0.708341 0.400613 Br\n0.325628 0.557291 0.471879 Br\n0.825628 0.442709 0.528121 Br\n0.381351 0.111757 0.271038 Br\n0.881351 0.888243 0.728962 Br\n0.523389 0.876101 0.526318 N\n0.023389 0.123899 0.473682 N\n0.363009 0.654943 0.920876 N\n0.863009 0.345057 0.079124 N\n",
"nsites": 36,
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"elements": [
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"C",
"Br",
"N"
],
"chemical_system": "Br-C-Hg-N",
"density": 2.408252731304571,
"density_atomic": 0.025982908869037338,
"volume": 1385.5261618878853,
"volume_molar": 23.177315482087202,
"formula_full": "Hg4 C16 Br12 N4",
"formula_reduced": "HgC4Br3N",
"formula_anonymous": "ABC3D4",
"energy": -187.19416158,
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"updated_at": "2021-11-28T01:34:42.280000Z",
"spacegroup": 4
},
{
"id": "mp-638206",
"created_at": "2022-09-04T14:39:20.127928Z",
"structure_string": "P12 C4 N16 Cl28\n1.0\n13.009424 0.000000 0.000000\n0.000000 10.608215 0.000000\n0.000000 3.905838 10.039832\nP C N Cl\n12 4 16 28\ndirect\n0.350955 0.725962 0.261269 P\n0.395437 0.572937 0.759448 P\n0.293216 0.547320 0.525338 P\n0.793216 0.952680 0.474662 P\n0.850955 0.774038 0.738731 P\n0.649045 0.274038 0.738731 P\n0.706784 0.452680 0.474662 P\n0.104563 0.072937 0.759448 P\n0.149045 0.225962 0.261269 P\n0.895437 0.927063 0.240552 P\n0.206784 0.047320 0.525338 P\n0.604563 0.427063 0.240552 P\n0.520999 0.666933 0.151177 C\n0.479001 0.333067 0.848823 C\n0.979001 0.166933 0.151177 C\n0.020999 0.833067 0.848823 C\n0.137391 0.108977 0.609335 N\n0.907094 0.083578 0.142609 N\n0.225193 0.140712 0.374642 N\n0.725193 0.359288 0.625358 N\n0.862609 0.891023 0.390665 N\n0.944207 0.860836 0.763513 N\n0.274807 0.640712 0.374642 N\n0.092906 0.916422 0.857391 N\n0.555793 0.360836 0.763513 N\n0.444207 0.639164 0.236487 N\n0.637391 0.391023 0.390665 N\n0.362609 0.608977 0.609335 N\n0.407094 0.416422 0.857391 N\n0.055793 0.139164 0.236487 N\n0.592906 0.583578 0.142609 N\n0.774807 0.859288 0.625358 N\n0.904603 0.611715 0.700450 Cl\n0.349572 0.365738 0.535832 Cl\n0.735053 0.189493 0.903116 Cl\n0.264947 0.810507 0.096884 Cl\n0.523078 0.679944 0.759609 Cl\n0.476922 0.320056 0.240391 Cl\n0.150428 0.865738 0.535832 Cl\n0.095397 0.388285 0.299550 Cl\n0.404603 0.888285 0.299550 Cl\n0.033829 0.667738 0.969198 Cl\n0.966171 0.332262 0.030802 Cl\n0.764947 0.689493 0.903116 Cl\n0.792336 0.852518 0.146045 Cl\n0.207664 0.147482 0.853955 Cl\n0.595397 0.111715 0.700450 Cl\n0.292336 0.647482 0.853955 Cl\n0.466171 0.167738 0.969198 Cl\n0.151445 0.499136 0.606377 Cl\n0.707664 0.352518 0.146045 Cl\n0.533829 0.832262 0.030802 Cl\n0.023078 0.820056 0.240391 Cl\n0.849572 0.134262 0.464168 Cl\n0.650428 0.634262 0.464168 Cl\n0.235053 0.310507 0.096884 Cl\n0.848555 0.500864 0.393623 Cl\n0.976922 0.179944 0.759609 Cl\n0.651445 0.000864 0.393623 Cl\n0.348555 0.999136 0.606377 Cl\n",
"nsites": 60,
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"elements": [
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"N",
"Cl"
],
"chemical_system": "C-Cl-N-P",
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"density_atomic": 0.04330364195467493,
"volume": 1385.5647537175007,
"volume_molar": 13.90677663163587,
"formula_full": "P12 C4 N16 Cl28",
"formula_reduced": "P3CN4Cl7",
"formula_anonymous": "AB3C4D7",
"energy": -335.96428303,
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"updated_at": "2021-11-28T01:34:29.251000Z",
"spacegroup": 14
},
{
"id": "mp-1209546",
"created_at": "2022-09-04T14:47:58.949868Z",
"structure_string": "Rb12 Sm4 Cl24\n1.0\n4.043764 13.218612 0.000000\n-4.043764 13.218612 0.000000\n0.000000 2.140421 12.960844\nRb Sm Cl\n12 4 24\ndirect\n0.301339 0.797974 0.066200 Rb\n0.698661 0.202026 0.933800 Rb\n0.202026 0.698661 0.433800 Rb\n0.797974 0.301339 0.566200 Rb\n0.465149 0.842784 0.356677 Rb\n0.534851 0.157216 0.643323 Rb\n0.157216 0.534851 0.143323 Rb\n0.842784 0.465149 0.856677 Rb\n0.650246 0.025463 0.300329 Rb\n0.349754 0.974537 0.699671 Rb\n0.974537 0.349754 0.199671 Rb\n0.025463 0.650246 0.800329 Rb\n0.783725 0.216275 0.250000 Sm\n0.216275 0.783725 0.750000 Sm\n0.500000 0.000000 0.000000 Sm\n0.000000 0.500000 0.500000 Sm\n0.623424 0.718661 0.080658 Cl\n0.376576 0.281339 0.919342 Cl\n0.281339 0.376576 0.419342 Cl\n0.718661 0.623424 0.580658 Cl\n0.494517 0.385735 0.176450 Cl\n0.505483 0.614265 0.823550 Cl\n0.614265 0.505483 0.323550 Cl\n0.385735 0.494517 0.676450 Cl\n0.788250 0.860279 0.033014 Cl\n0.211750 0.139721 0.966986 Cl\n0.139721 0.211750 0.466986 Cl\n0.860279 0.788250 0.533014 Cl\n0.905601 0.973426 0.699350 Cl\n0.094399 0.026574 0.300650 Cl\n0.026574 0.094399 0.800650 Cl\n0.973426 0.905601 0.199350 Cl\n0.717185 0.166202 0.437164 Cl\n0.282815 0.833798 0.562836 Cl\n0.833798 0.282815 0.062836 Cl\n0.166202 0.717185 0.937164 Cl\n0.357093 0.144261 0.188258 Cl\n0.642907 0.855739 0.811742 Cl\n0.855739 0.642907 0.311742 Cl\n0.144261 0.357093 0.688258 Cl\n",
"nsites": 40,
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"elements": [
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],
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"volume": 1385.590623513025,
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"formula_full": "Rb12 Sm4 Cl24",
"formula_reduced": "Rb3SmCl6",
"formula_anonymous": "AB3C6",
"energy": -174.45287186999997,
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"spacegroup": 15
},
{
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