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{
"id": "mp-1199230",
"created_at": "2022-09-04T14:43:57.862452Z",
"structure_string": "In2 Si8 H76 C28 Cl2\n1.0\n9.682889 0.000000 0.000000\n4.773802 11.309873 0.000000\n4.427502 1.182498 11.739621\nIn Si H C Cl\n2 8 76 28 2\ndirect\n0.016885 0.493197 0.341612 In\n0.983115 0.506803 0.658388 In\n0.253472 0.204100 0.283553 Si\n0.746528 0.795900 0.716447 Si\n0.872652 0.268037 0.366232 Si\n0.127348 0.731963 0.633768 Si\n0.187002 0.680400 0.145749 Si\n0.812998 0.319600 0.854251 Si\n0.809865 0.740942 0.207374 Si\n0.190135 0.259058 0.792626 Si\n0.049214 0.346192 0.205932 H\n0.950786 0.653808 0.794068 H\n0.196504 0.091130 0.475397 H\n0.803496 0.908870 0.524603 H\n0.401109 0.062843 0.413292 H\n0.598891 0.937157 0.586708 H\n0.278177 0.198423 0.475477 H\n0.721823 0.801577 0.524523 H\n0.274818 0.120041 0.111992 H\n0.725182 0.879959 0.888008 H\n0.411447 0.021099 0.184798 H\n0.588553 0.978901 0.815202 H\n0.211399 0.032096 0.239502 H\n0.788601 0.967904 0.760498 H\n0.399281 0.313438 0.119904 H\n0.600719 0.686562 0.880096 H\n0.407460 0.337337 0.252391 H\n0.592540 0.662663 0.747609 H\n0.527384 0.201213 0.192188 H\n0.472616 0.798787 0.807812 H\n0.973024 0.126295 0.520626 H\n0.026976 0.873705 0.479374 H\n0.849506 0.267208 0.570002 H\n0.150494 0.732792 0.429998 H\n0.766022 0.167337 0.554850 H\n0.233978 0.832663 0.445150 H\n0.681236 0.435913 0.280761 H\n0.318764 0.564087 0.719239 H\n0.583896 0.361374 0.404331 H\n0.416104 0.638626 0.595669 H\n0.663529 0.462665 0.419589 H\n0.336471 0.537335 0.580411 H\n0.881479 0.187485 0.195718 H\n0.118521 0.812515 0.804282 H\n0.979410 0.071808 0.284929 H\n0.020590 0.928192 0.715071 H\n0.771476 0.128943 0.325080 H\n0.228524 0.871057 0.674920 H\n0.974488 0.725662 0.323555 H\n0.025512 0.274338 0.676445 H\n0.337895 0.658119 0.280136 H\n0.662105 0.341881 0.719864 H\n0.378993 0.518630 0.235886 H\n0.621007 0.481370 0.764114 H\n0.464617 0.621482 0.141686 H\n0.535383 0.378518 0.858314 H\n0.142576 0.630784 0.980422 H\n0.857424 0.369216 0.019578 H\n0.344660 0.604180 0.956396 H\n0.655340 0.395820 0.043604 H\n0.255411 0.501905 0.048969 H\n0.744589 0.498095 0.951031 H\n0.150720 0.889642 0.162319 H\n0.849280 0.110358 0.837681 H\n0.293742 0.839121 0.032804 H\n0.706258 0.160879 0.967196 H\n0.091792 0.884279 0.045474 H\n0.908208 0.115721 0.954526 H\n0.631443 0.659872 0.375881 H\n0.368557 0.340128 0.624119 H\n0.607202 0.806381 0.392944 H\n0.392798 0.193619 0.607056 H\n0.523239 0.782467 0.298733 H\n0.476761 0.217533 0.701267 H\n0.831822 0.556954 0.139093 H\n0.168178 0.443046 0.860907 H\n0.709746 0.685422 0.076538 H\n0.290254 0.314578 0.923462 H\n0.917141 0.646954 0.024323 H\n0.082859 0.353046 0.975677 H\n0.678848 0.934426 0.109754 H\n0.321152 0.065574 0.890246 H\n0.777250 0.955829 0.195373 H\n0.222750 0.044171 0.804627 H\n0.884542 0.899411 0.060861 H\n0.115458 0.100589 0.939139 H\n0.049628 0.319387 0.295989 C\n0.950372 0.680613 0.704011 C\n0.284554 0.132815 0.425714 C\n0.715446 0.867185 0.574286 C\n0.290092 0.083376 0.196802 C\n0.709908 0.916624 0.803198 C\n0.410976 0.271407 0.204569 C\n0.589024 0.728593 0.795431 C\n0.865141 0.200947 0.517086 C\n0.134859 0.799053 0.482914 C\n0.683553 0.394457 0.367385 C\n0.316447 0.605543 0.632615 C\n0.878142 0.153358 0.284858 C\n0.121858 0.846642 0.715142 C\n0.994646 0.673795 0.254698 C\n0.005354 0.326205 0.745302 C\n0.357070 0.613206 0.207347 C\n0.642930 0.386794 0.792653 C\n0.236374 0.596560 0.021490 C\n0.763626 0.403440 0.978510 C\n0.178855 0.838200 0.091889 C\n0.821145 0.161800 0.908111 C\n0.626653 0.747927 0.330553 C\n0.373347 0.252073 0.669447 C\n0.818454 0.648928 0.102092 C\n0.181546 0.351072 0.897908 C\n0.785763 0.897163 0.137267 C\n0.214237 0.102837 0.862733 C\n0.797683 0.537655 0.537213 Cl\n0.202317 0.462345 0.462787 Cl\n",
"nsites": 116,
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"elements": [
"In",
"Si",
"H",
"C",
"Cl"
],
"chemical_system": "C-Cl-H-In-Si",
"density": 1.2116994739163156,
"density_atomic": 0.09022797930001067,
"volume": 1285.6322495519555,
"volume_molar": 6.674360665859761,
"formula_full": "In2 Si8 H76 C28 Cl2",
"formula_reduced": "InSi4H38C14Cl",
"formula_anonymous": "ABC4D14E38",
"energy": -594.7393535199999,
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"energy_above_hull": null,
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"energy_uncorrected": -593.51135352,
"band_gap": 3.9314,
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"updated_at": "2021-11-28T01:36:22.704000Z",
"spacegroup": 2
},
{
"id": "mp-557578",
"created_at": "2022-09-04T14:44:09.075332Z",
"structure_string": "Na2 V12 O22\n1.0\n2.921292 -5.142372 0.000000\n2.921292 5.142372 0.000000\n0.000000 0.000000 13.280016\nNa V O\n2 12 22\ndirect\n0.663719 0.336281 0.234594 Na\n0.336281 0.663719 0.734594 Na\n0.498921 0.999282 0.000094 V\n0.669237 0.330763 0.752524 V\n0.000718 0.501079 0.000094 V\n0.998134 0.001866 0.853800 V\n0.000678 0.999322 0.145543 V\n0.999322 0.000678 0.645543 V\n0.498856 0.501144 0.000079 V\n0.330763 0.669237 0.252524 V\n0.501079 0.000718 0.500094 V\n0.501144 0.498856 0.500079 V\n0.001866 0.998134 0.353800 V\n0.999282 0.498921 0.500094 V\n0.174241 0.825759 0.924172 O\n0.302015 0.157372 0.750785 O\n0.672324 0.327676 0.588122 O\n0.345273 0.163023 0.423074 O\n0.163023 0.345273 0.923074 O\n0.328792 0.671208 0.412222 O\n0.176835 0.823165 0.578300 O\n0.167246 0.347725 0.578371 O\n0.671208 0.328792 0.912222 O\n0.347725 0.167246 0.078371 O\n0.840130 0.159870 0.749995 O\n0.836977 0.654727 0.423074 O\n0.823165 0.176835 0.078300 O\n0.825759 0.174241 0.424172 O\n0.327676 0.672324 0.088122 O\n0.697985 0.842628 0.250785 O\n0.832754 0.652275 0.078371 O\n0.842628 0.697985 0.750785 O\n0.159870 0.840130 0.249995 O\n0.157372 0.302015 0.250785 O\n0.654727 0.836977 0.923074 O\n0.652275 0.832754 0.578371 O\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Na",
"V",
"O"
],
"chemical_system": "Na-O-V",
"density": 4.200364428118574,
"density_atomic": 0.09022677760251878,
"volume": 398.99463281945935,
"volume_molar": 6.674449559231389,
"formula_full": "Na2 V12 O22",
"formula_reduced": "NaV6O11",
"formula_anonymous": "AB6C11",
"energy": -309.44285946,
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"updated_at": "2021-11-28T01:36:32.259000Z",
"spacegroup": 36
},
{
"id": "mp-1211607",
"created_at": "2022-09-04T14:42:03.333382Z",
"structure_string": "Li12 La8 B12 O36\n1.0\n14.446100 0.000000 0.000000\n0.000000 5.966979 0.000000\n0.000000 3.818866 8.743184\nLi La B O\n12 8 12 36\ndirect\n0.335206 0.903264 0.018978 Li\n0.664794 0.096736 0.981022 Li\n0.835206 0.096736 0.481022 Li\n0.164794 0.903264 0.518978 Li\n0.781976 0.907134 0.292080 Li\n0.218024 0.092866 0.707920 Li\n0.281976 0.092866 0.207920 Li\n0.718024 0.907134 0.792080 Li\n0.898640 0.563538 0.292060 Li\n0.101360 0.436462 0.707940 Li\n0.398640 0.436462 0.207940 Li\n0.601360 0.563538 0.792060 Li\n0.665914 0.444710 0.191207 La\n0.334086 0.555290 0.808793 La\n0.165914 0.555290 0.308793 La\n0.834086 0.444710 0.691207 La\n0.503111 0.849211 0.339804 La\n0.496889 0.150789 0.660196 La\n0.003111 0.150789 0.160196 La\n0.996889 0.849211 0.839804 La\n0.984588 0.764344 0.486283 B\n0.015412 0.235656 0.513717 B\n0.484588 0.235656 0.013717 B\n0.515412 0.764344 0.986283 B\n0.835864 0.887309 0.028151 B\n0.164136 0.112691 0.971849 B\n0.335864 0.112691 0.471849 B\n0.664136 0.887309 0.528151 B\n0.824254 0.388120 0.020464 B\n0.175746 0.611880 0.979536 B\n0.324254 0.611880 0.479536 B\n0.675746 0.388120 0.520464 B\n0.898926 0.813280 0.415335 O\n0.101074 0.186720 0.584665 O\n0.398926 0.186720 0.084665 O\n0.601074 0.813280 0.915335 O\n0.594845 0.454790 0.433906 O\n0.405155 0.545210 0.566094 O\n0.094845 0.545210 0.066094 O\n0.905155 0.454790 0.933906 O\n0.757187 0.823901 0.118168 O\n0.242813 0.176099 0.881832 O\n0.257187 0.176099 0.381832 O\n0.742813 0.823901 0.618168 O\n0.564970 0.181377 0.101242 O\n0.435030 0.818623 0.898758 O\n0.064970 0.818623 0.398758 O\n0.935030 0.181377 0.601242 O\n0.923829 0.839118 0.093308 O\n0.076171 0.160882 0.906692 O\n0.423829 0.160882 0.406692 O\n0.576171 0.839118 0.593308 O\n0.831318 0.289222 0.179521 O\n0.168682 0.710778 0.820479 O\n0.331318 0.710778 0.320479 O\n0.668682 0.289222 0.679521 O\n0.509258 0.657730 0.145057 O\n0.490742 0.342270 0.854943 O\n0.009258 0.342270 0.354943 O\n0.990742 0.657730 0.645057 O\n0.760621 0.414187 0.448031 O\n0.239379 0.585813 0.551969 O\n0.260621 0.585813 0.051969 O\n0.739379 0.414187 0.948031 O\n0.668961 0.997099 0.369590 O\n0.331039 0.002901 0.630410 O\n0.168961 0.002901 0.130410 O\n0.831039 0.997099 0.869590 O\n",
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"elements": [
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"La",
"B",
"O"
],
"chemical_system": "B-La-Li-O",
"density": 4.18681929168061,
"density_atomic": 0.0902265119248037,
"volume": 753.6587478486628,
"volume_molar": 6.674469212573521,
"formula_full": "Li12 La8 B12 O36",
"formula_reduced": "Li3La2(BO3)3",
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"energy": -533.25540288,
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"updated_at": "2021-11-28T01:35:37.221000Z",
"spacegroup": 14
},
{
"id": "mp-999317",
"created_at": "2022-09-04T14:40:08.309075Z",
"structure_string": "Os2 N2\n1.0\n2.788647 0.000000 0.000000\n0.000000 3.732284 0.000000\n0.000000 0.000000 4.259499\nOs N\n2 2\ndirect\n0.500000 0.137265 0.394820 Os\n0.000000 0.862735 0.894820 Os\n0.500000 0.650674 0.195180 N\n0.000000 0.349326 0.695180 N\n",
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"updated_at": "2021-11-28T01:34:53.737000Z",
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},
{
"id": "mp-721047",
"created_at": "2022-09-04T14:46:32.735995Z",
"structure_string": "Ca2 H16 Cl4 O8\n1.0\n6.427070 0.000000 0.000000\n-2.272245 6.106556 0.000000\n-1.174432 -0.818561 8.471883\nCa H Cl O\n2 16 4 8\ndirect\n0.988385 0.123042 0.255981 Ca\n0.011615 0.876958 0.744019 Ca\n0.811362 0.673864 0.077044 H\n0.188638 0.326136 0.922956 H\n0.651575 0.793382 0.009955 H\n0.348425 0.206618 0.990045 H\n0.441548 0.077811 0.322890 H\n0.558452 0.922189 0.677110 H\n0.298175 0.899485 0.180674 H\n0.701825 0.100515 0.819326 H\n0.406772 0.546186 0.341208 H\n0.593228 0.453814 0.658792 H\n0.298038 0.537492 0.165117 H\n0.701962 0.462508 0.834883 H\n0.757017 0.401914 0.403960 H\n0.242983 0.598086 0.596040 H\n0.768590 0.223026 0.521505 H\n0.231410 0.776974 0.478495 H\n0.704216 0.290565 0.045299 Cl\n0.295784 0.709435 0.954701 Cl\n0.771292 0.742410 0.420868 Cl\n0.228708 0.257590 0.579132 Cl\n0.813062 0.818267 0.045775 O\n0.186938 0.181733 0.954225 O\n0.286725 0.977162 0.278388 O\n0.713275 0.022838 0.721612 O\n0.269504 0.470566 0.265135 O\n0.730496 0.529434 0.734865 O\n0.739468 0.244670 0.408892 O\n0.260532 0.755329 0.591108 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
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"H",
"Cl",
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],
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"density": 1.8283019591601481,
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"volume": 332.4982191126783,
"volume_molar": 6.674503593152904,
"formula_full": "Ca2 H16 Cl4 O8",
"formula_reduced": "CaH8(ClO2)2",
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"energy": -152.31687285,
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"updated_at": "2021-11-28T01:37:32.645000Z",
"spacegroup": 2
},
{
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"updated_at": "2021-11-28T01:37:35.592000Z",
"spacegroup": 15
}
]
}