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{
"id": "mp-695157",
"created_at": "2022-09-04T14:40:59.082425Z",
"structure_string": "K8 Ba8 In16 P24 O96\n1.0\n-10.336035 0.000000 0.000000\n-0.004055 10.339229 0.000000\n-0.008284 0.009433 -20.673587\nK Ba In P O\n8 8 16 24 96\ndirect\n0.951264 0.950606 0.974422 K\n0.949401 0.949907 0.475880 K\n0.687138 0.812478 0.656372 K\n0.312438 0.686842 0.906220 K\n0.049789 0.549995 0.225595 K\n0.550813 0.451897 0.525024 K\n0.813276 0.313238 0.843157 K\n0.450420 0.049201 0.275363 K\n0.687959 0.813801 0.156543 Ba\n0.313775 0.688695 0.407042 Ba\n0.043114 0.549039 0.727556 Ba\n0.547451 0.453656 0.021429 Ba\n0.812516 0.312106 0.344851 Ba\n0.185882 0.184508 0.592877 Ba\n0.185050 0.186457 0.092665 Ba\n0.456469 0.044246 0.773845 Ba\n0.092327 0.905066 0.798526 In\n0.093247 0.906480 0.296923 In\n0.331454 0.828993 0.585799 In\n0.328580 0.828612 0.084186 In\n0.670905 0.669798 0.834362 In\n0.670995 0.671968 0.336471 In\n0.902114 0.596298 0.546641 In\n0.909031 0.594493 0.046135 In\n0.409536 0.408409 0.702634 In\n0.405088 0.406530 0.204770 In\n0.169372 0.331051 0.914253 In\n0.170548 0.329023 0.414579 In\n0.827848 0.169371 0.665562 In\n0.829909 0.170685 0.164529 In\n0.597020 0.093013 0.952256 In\n0.593688 0.092365 0.453531 In\n0.781189 0.987314 0.812349 P\n0.780903 0.987824 0.312317 P\n0.012628 0.875153 0.640045 P\n0.012483 0.874856 0.140581 P\n0.624956 0.780874 0.993543 P\n0.624361 0.781206 0.494024 P\n0.374592 0.719852 0.743927 P\n0.375239 0.719432 0.243628 P\n0.987284 0.624546 0.890547 P\n0.987912 0.624807 0.390494 P\n0.219314 0.512273 0.062685 P\n0.219092 0.512476 0.562585 P\n0.719695 0.487307 0.687455 P\n0.719709 0.487719 0.187432 P\n0.487299 0.374972 0.859948 P\n0.487758 0.374850 0.359683 P\n0.875060 0.281079 0.506394 P\n0.874905 0.280265 0.006187 P\n0.125679 0.219527 0.756275 P\n0.124798 0.218788 0.256147 P\n0.512452 0.125321 0.609391 P\n0.512358 0.125237 0.109838 P\n0.280321 0.012925 0.937467 P\n0.280966 0.012322 0.437546 P\n0.929418 0.997786 0.636163 O\n0.925088 0.995288 0.135648 O\n0.920011 0.987712 0.840701 O\n0.920244 0.987537 0.340345 O\n0.187674 0.952940 0.887812 O\n0.188415 0.949015 0.388171 O\n0.272149 0.929124 0.998592 O\n0.271450 0.925514 0.497952 O\n0.681146 0.919885 0.994661 O\n0.680873 0.920373 0.492953 O\n0.152468 0.914476 0.619322 O\n0.151055 0.914382 0.119042 O\n0.737343 0.848987 0.794036 O\n0.738072 0.849172 0.292466 O\n0.015558 0.816142 0.709968 O\n0.012618 0.818804 0.210244 O\n0.276895 0.816558 0.773900 O\n0.276468 0.811699 0.275368 O\n0.953351 0.775547 0.593719 O\n0.948591 0.776363 0.094325 O\n0.501389 0.770802 0.535333 O\n0.506335 0.769321 0.039004 O\n0.412042 0.761984 0.674609 O\n0.414487 0.762079 0.174118 O\n0.587861 0.736863 0.924942 O\n0.584845 0.738585 0.424091 O\n0.496024 0.728186 0.287076 O\n0.495056 0.729694 0.786995 O\n0.048335 0.720894 0.841649 O\n0.051105 0.723349 0.344000 O\n0.722451 0.686786 0.523667 O\n0.721783 0.684827 0.025937 O\n0.987617 0.681525 0.960032 O\n0.987589 0.680555 0.460118 O\n0.261449 0.650688 0.542698 O\n0.263040 0.649867 0.043923 O\n0.848682 0.587860 0.869089 O\n0.849359 0.585145 0.368663 O\n0.315356 0.580542 0.742985 O\n0.318765 0.580050 0.243513 O\n0.731416 0.573105 0.747894 O\n0.726723 0.575057 0.247486 O\n0.811353 0.550860 0.137569 O\n0.817230 0.547654 0.639111 O\n0.080243 0.511456 0.090906 O\n0.079806 0.513617 0.592017 O\n0.073832 0.504004 0.884444 O\n0.075054 0.504076 0.385527 O\n0.573308 0.495499 0.865061 O\n0.574995 0.495361 0.363920 O\n0.580558 0.487207 0.659108 O\n0.580124 0.485965 0.157861 O\n0.315529 0.448701 0.111209 O\n0.311262 0.448751 0.612109 O\n0.227415 0.424898 0.502543 O\n0.230828 0.422702 0.003226 O\n0.819230 0.420473 0.506153 O\n0.815655 0.419874 0.007906 O\n0.348575 0.411902 0.881157 O\n0.348939 0.414418 0.380920 O\n0.762651 0.348388 0.705963 O\n0.761483 0.349092 0.207181 O\n0.485685 0.315263 0.790419 O\n0.487457 0.318760 0.289874 O\n0.223555 0.314853 0.724459 O\n0.223009 0.311689 0.224245 O\n0.547542 0.277548 0.908451 O\n0.551143 0.275828 0.405728 O\n0.997508 0.272313 0.964780 O\n0.995549 0.271324 0.462424 O\n0.087862 0.262341 0.824984 O\n0.085412 0.261966 0.325394 O\n0.914280 0.238825 0.076088 O\n0.914584 0.237934 0.575619 O\n0.007173 0.229231 0.711287 O\n0.004306 0.228765 0.212533 O\n0.448090 0.221929 0.657675 O\n0.449445 0.224808 0.155678 O\n0.775434 0.187431 0.976625 O\n0.776456 0.188749 0.474304 O\n0.511110 0.181818 0.539939 O\n0.513998 0.183978 0.040061 O\n0.238829 0.152422 0.957243 O\n0.237924 0.151078 0.457195 O\n0.649726 0.087735 0.631358 O\n0.650939 0.085568 0.130869 O\n0.184731 0.080426 0.756349 O\n0.181089 0.079557 0.256225 O\n0.768360 0.073981 0.752168 O\n0.771378 0.074817 0.251842 O\n0.683067 0.048141 0.860607 O\n0.688240 0.051389 0.361487 O\n0.420209 0.015213 0.908126 O\n0.420238 0.013055 0.409312 O\n0.422292 0.006769 0.615355 O\n0.425342 0.004783 0.113710 O\n",
"nsites": 152,
"nelements": 5,
"elements": [
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],
"chemical_system": "Ba-In-K-O-P",
"density": 4.15473855198033,
"density_atomic": 0.0687995545189713,
"volume": 2209.3166309396147,
"volume_molar": 8.75316824666272,
"formula_full": "K8 Ba8 In16 P24 O96",
"formula_reduced": "KBaIn2(PO4)3",
"formula_anonymous": "ABC2D3E12",
"energy": -1084.85983845,
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"band_gap": 3.4535,
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"total_magnetization": 0.000784,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:12.458000Z",
"spacegroup": 1
},
{
"id": "mp-1211844",
"created_at": "2022-09-04T14:40:59.526215Z",
"structure_string": "Li8 Tl4 F8\n1.0\n9.503226 0.000000 0.000000\n0.000000 9.503226 0.000000\n-4.751613 -4.751613 3.975886\nLi Tl F\n8 4 8\ndirect\n0.580300 0.946656 0.160599 Li\n0.580300 0.213943 0.160599 Li\n0.463943 0.330300 0.660599 Li\n0.669700 0.536057 0.339401 Li\n0.669700 0.803344 0.339401 Li\n0.196656 0.330300 0.660599 Li\n0.786057 0.419700 0.839401 Li\n0.053344 0.419700 0.839401 Li\n0.125000 0.875000 0.250000 Tl\n0.125000 0.375000 0.250000 Tl\n0.625000 0.875000 0.750000 Tl\n0.125000 0.875000 0.750000 Tl\n0.505309 0.202982 0.405964 F\n0.900655 0.202982 0.405964 F\n0.452982 0.255309 0.905964 F\n0.744691 0.547018 0.094036 F\n0.452982 0.650655 0.905964 F\n0.349345 0.547018 0.094036 F\n0.797018 0.099345 0.594036 F\n0.797018 0.494691 0.594036 F\n",
"nsites": 20,
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"elements": [
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"Tl",
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"chemical_system": "F-Li-Tl",
"density": 4.740426769156895,
"density_atomic": 0.05569984122357987,
"volume": 359.06745083383174,
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"formula_full": "Li8 Tl4 F8",
"formula_reduced": "Li2TlF2",
"formula_anonymous": "AB2C2",
"energy": -80.08951329,
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"updated_at": "2021-11-28T01:35:10.017000Z",
"spacegroup": 141
},
{
"id": "mp-731671",
"created_at": "2022-09-04T14:40:59.094482Z",
"structure_string": "Mo2 H4 Cl4 O6\n1.0\n3.929883 0.000000 0.000000\n0.000000 7.889991 0.000000\n0.000000 0.000000 9.263968\nMo H Cl O\n2 4 4 6\ndirect\n0.661799 0.794933 0.500000 Mo\n0.338201 0.294933 0.000000 Mo\n0.842825 0.452642 0.584886 H\n0.842825 0.452642 0.415114 H\n0.157175 0.952642 0.915114 H\n0.157175 0.952642 0.084886 H\n0.749895 0.736170 0.746424 Cl\n0.749895 0.736170 0.253576 Cl\n0.250105 0.236170 0.753576 Cl\n0.250105 0.236170 0.246424 Cl\n0.724313 0.495609 0.500000 O\n0.275687 0.995609 0.000000 O\n0.699552 0.009793 0.500000 O\n0.300448 0.509793 0.000000 O\n0.214851 0.764841 0.500000 O\n0.785149 0.264841 0.000000 O\n",
"nsites": 16,
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"elements": [
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"chemical_system": "Cl-H-Mo-O",
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"volume": 287.24546105002696,
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"formula_full": "Mo2 H4 Cl4 O6",
"formula_reduced": "MoH2Cl2O3",
"formula_anonymous": "AB2C2D3",
"energy": -95.465413,
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"updated_at": "2021-11-28T01:35:24.085000Z",
"spacegroup": 31
},
{
"id": "mp-1246316",
"created_at": "2022-09-04T14:40:59.927145Z",
"structure_string": "Ga2 Pb6 N6\n1.0\n10.463979 0.000032 0.000000\n-5.231965 9.065310 0.000000\n0.000000 0.000000 3.636660\nGa Pb N\n2 6 6\ndirect\n0.666714 0.333320 0.750000 Ga\n0.333286 0.666680 0.250000 Ga\n0.974648 0.632248 0.250000 Pb\n0.657551 0.025463 0.250000 Pb\n0.367698 0.342477 0.250000 Pb\n0.025352 0.367752 0.750000 Pb\n0.342449 0.974537 0.750000 Pb\n0.632302 0.657523 0.750000 Pb\n0.869607 0.468396 0.750000 N\n0.598947 0.130478 0.750000 N\n0.531621 0.401142 0.750000 N\n0.130393 0.531604 0.250000 N\n0.401053 0.869522 0.250000 N\n0.468379 0.598858 0.250000 N\n",
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"volume": 344.9713161124096,
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"formula_full": "Ga2 Pb6 N6",
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{
"id": "mp-1077453",
"created_at": "2022-09-04T14:40:58.878600Z",
"structure_string": "Hf2 Cu2 Ge2\n1.0\n-1.892656 1.892656 6.780866\n1.892656 -1.892656 6.780866\n1.892656 1.892656 -6.780866\nHf Cu Ge\n2 2 2\ndirect\n0.329655 0.329655 0.000000 Hf\n0.670345 0.670345 0.000000 Hf\n0.000000 0.500000 0.500000 Cu\n0.500000 0.000000 0.500000 Cu\n0.126964 0.126964 0.000000 Ge\n0.873036 0.873036 0.000000 Ge\n",
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"formula_full": "Hf2 Cu2 Ge2",
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"formula_anonymous": "ABC",
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{
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"structure_string": "Ho1 Pb3\n1.0\n4.889263 0.000000 0.000000\n0.000000 4.889263 0.000000\n0.000000 0.000000 4.889263\nHo Pb\n1 3\ndirect\n0.000000 0.000000 0.000000 Ho\n0.000000 0.500000 0.500000 Pb\n0.500000 0.500000 0.000000 Pb\n0.500000 0.000000 0.500000 Pb\n",
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"elements": [
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"density": 11.174661304505756,
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"volume": 116.87730731478888,
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"formula_full": "Ho1 Pb3",
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"formula_anonymous": "AB3",
"energy": -16.75479381,
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"updated_at": "2021-11-28T01:35:13.370000Z",
"spacegroup": 221
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{
"id": "mp-998536",
"created_at": "2022-09-04T14:40:59.100986Z",
"structure_string": "Rb4 Ca4 Br12\n1.0\n4.419521 0.000000 0.000000\n0.000000 9.846748 0.000000\n0.000000 0.000000 16.384025\nRb Ca Br\n4 4 12\ndirect\n0.250000 0.569749 0.678723 Rb\n0.750000 0.430251 0.321277 Rb\n0.250000 0.069749 0.821277 Rb\n0.750000 0.930251 0.178723 Rb\n0.750000 0.669124 0.944669 Ca\n0.250000 0.330876 0.055331 Ca\n0.750000 0.169124 0.555331 Ca\n0.250000 0.830876 0.444669 Ca\n0.250000 0.832499 0.008792 Br\n0.750000 0.167501 0.991208 Br\n0.250000 0.332499 0.491208 Br\n0.750000 0.667501 0.508792 Br\n0.750000 0.518181 0.101143 Br\n0.250000 0.481819 0.898857 Br\n0.750000 0.018181 0.398857 Br\n0.250000 0.981819 0.601143 Br\n0.750000 0.790407 0.788501 Br\n0.250000 0.209593 0.211499 Br\n0.750000 0.290407 0.711499 Br\n0.250000 0.709593 0.288501 Br\n",
"nsites": 20,
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"elements": [
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],
"chemical_system": "Br-Ca-Rb",
"density": 3.4026710053883096,
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"volume": 712.998518305067,
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"formula_full": "Rb4 Ca4 Br12",
"formula_reduced": "RbCaBr3",
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"energy": -77.25466001,
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{
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