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{
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{
"id": "mp-1187979",
"created_at": "2022-09-04T14:46:10.337338Z",
"structure_string": "Yb5 Mg1\n1.0\n1.917348 6.966096 0.000000\n-1.917348 6.966096 0.000000\n0.000000 2.281605 8.422222\nYb Mg\n5 1\ndirect\n0.003711 0.003711 0.021056 Yb\n0.279589 0.279589 0.947621 Yb\n0.662244 0.662244 0.670164 Yb\n0.952697 0.952697 0.586194 Yb\n0.320805 0.320805 0.335679 Yb\n0.614284 0.614284 0.272617 Mg\n",
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{
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"structure_string": "Te4 Pb6 Br4 O12\n1.0\n2.886867 8.617611 0.000000\n-2.886867 8.617611 0.000000\n0.000000 2.918592 10.871505\nTe Pb Br O\n4 6 4 12\ndirect\n0.600779 0.600779 0.947932 Te\n0.399221 0.399221 0.052068 Te\n0.869957 0.869957 0.584989 Te\n0.130043 0.130043 0.415011 Te\n0.260121 0.260121 0.790898 Pb\n0.739879 0.739879 0.209102 Pb\n0.025545 0.025545 0.802413 Pb\n0.974455 0.974455 0.197587 Pb\n0.664643 0.664643 0.609654 Pb\n0.335357 0.335357 0.390346 Pb\n0.818406 0.818406 0.900259 Br\n0.181594 0.181594 0.099741 Br\n0.460208 0.460208 0.690484 Br\n0.539792 0.539792 0.309516 Br\n0.863185 0.401046 0.816514 O\n0.401046 0.863185 0.816514 O\n0.136815 0.598954 0.183486 O\n0.598954 0.136815 0.183486 O\n0.713457 0.286543 0.000000 O\n0.286543 0.713457 0.000000 O\n0.888807 0.888807 0.412384 O\n0.111193 0.111193 0.587616 O\n0.028437 0.552311 0.611885 O\n0.552311 0.028437 0.611885 O\n0.971563 0.447689 0.388115 O\n0.447689 0.971563 0.388115 O\n",
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"updated_at": "2021-11-28T01:37:21.519000Z",
"spacegroup": 12
},
{
"id": "mp-1209711",
"created_at": "2022-09-04T14:46:07.766990Z",
"structure_string": "Sm4 V8 O8\n1.0\n-4.498258 4.498258 4.579371\n4.498258 -4.498258 4.579371\n4.498258 4.498258 -4.579371\nSm V O\n4 8 8\ndirect\n0.875000 0.125000 0.750000 Sm\n0.375000 0.125000 0.250000 Sm\n0.875000 0.625000 0.750000 Sm\n0.875000 0.125000 0.250000 Sm\n0.826686 0.499042 0.327644 V\n0.171398 0.499042 0.672356 V\n0.249042 0.421398 0.172356 V\n0.578602 0.750958 0.827644 V\n0.923314 0.750958 0.172356 V\n0.249042 0.076686 0.827644 V\n0.500958 0.828602 0.327644 V\n0.500958 0.173314 0.672356 V\n0.506601 0.351404 0.155197 O\n0.196207 0.351404 0.844803 O\n0.101404 0.446207 0.344803 O\n0.553793 0.898596 0.655197 O\n0.243399 0.898596 0.344803 O\n0.101404 0.756601 0.655197 O\n0.648596 0.803793 0.155197 O\n0.648596 0.493399 0.844803 O\n",
"nsites": 20,
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"volume": 370.64192507142553,
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"formula_full": "Sm4 V8 O8",
"formula_reduced": "SmV2O2",
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},
{
"id": "mp-767752",
"created_at": "2022-09-04T14:46:07.770863Z",
"structure_string": "Li6 V10 O20\n1.0\n7.525581 2.545355 0.000000\n-7.525581 2.545355 0.000000\n0.000000 1.858892 9.877613\nLi V O\n6 10 20\ndirect\n0.352993 0.647007 0.750000 Li\n0.448658 0.551342 0.250000 Li\n0.848871 0.151129 0.250000 Li\n0.151129 0.848871 0.750000 Li\n0.551342 0.448658 0.750000 Li\n0.647007 0.352993 0.250000 Li\n0.096800 0.398532 0.507422 V\n0.190100 0.284880 0.001849 V\n0.284880 0.190100 0.501849 V\n0.715120 0.809900 0.498151 V\n0.601468 0.903200 0.992578 V\n0.398532 0.096800 0.007422 V\n0.903200 0.601468 0.492578 V\n0.809900 0.715120 0.998151 V\n0.000000 0.500000 0.000000 V\n0.500000 0.000000 0.500000 V\n0.481015 0.775801 0.394093 O\n0.224199 0.518985 0.105907 O\n0.441969 0.344730 0.108607 O\n0.982675 0.280147 0.895607 O\n0.344730 0.441969 0.608607 O\n0.072333 0.182256 0.389547 O\n0.817744 0.927667 0.110453 O\n0.280147 0.982675 0.395607 O\n0.719853 0.017325 0.604393 O\n0.182256 0.072333 0.889547 O\n0.927667 0.817744 0.610453 O\n0.017325 0.719853 0.104393 O\n0.558031 0.655270 0.891393 O\n0.655270 0.558031 0.391393 O\n0.348161 0.848715 0.891710 O\n0.151285 0.651839 0.608290 O\n0.775801 0.481015 0.894093 O\n0.848715 0.348161 0.391710 O\n0.518985 0.224199 0.605907 O\n0.651839 0.151285 0.108290 O\n",
"nsites": 36,
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"elements": [
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],
"chemical_system": "Li-O-V",
"density": 3.8222693260685707,
"density_atomic": 0.09513319926182291,
"volume": 378.4167911868686,
"volume_molar": 6.330219951319028,
"formula_full": "Li6 V10 O20",
"formula_reduced": "Li3V5O10",
"formula_anonymous": "A3B5C10",
"energy": -289.52679498000003,
"energy_per_atom": -8.042410971666667,
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"updated_at": "2021-11-28T01:37:26.142000Z",
"spacegroup": 15
},
{
"id": "mp-1211113",
"created_at": "2022-09-04T14:46:07.772277Z",
"structure_string": "Mn2 P2 N2 O10\n1.0\n0.000000 0.000000 5.312020\n5.724493 0.000000 0.000000\n0.000000 7.964364 0.000000\nMn P N O\n2 2 2 10\ndirect\n0.457004 0.000000 0.495400 Mn\n0.957004 0.500000 0.504600 Mn\n0.002655 0.000000 0.294702 P\n0.502655 0.500000 0.705298 P\n0.305147 0.000000 0.995989 N\n0.805147 0.500000 0.004011 N\n0.717915 0.000000 0.306965 O\n0.217915 0.500000 0.693035 O\n0.038969 0.000000 0.093004 O\n0.538969 0.500000 0.906996 O\n0.259487 0.000000 0.853492 O\n0.759487 0.500000 0.146508 O\n0.134412 0.214484 0.376210 O\n0.634412 0.285516 0.623790 O\n0.634412 0.714484 0.623790 O\n0.134412 0.785516 0.376210 O\n",
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],
"chemical_system": "Mn-N-O-P",
"density": 2.4671744528763635,
"density_atomic": 0.06606510839482865,
"volume": 242.18532881802437,
"volume_molar": 9.115463375931421,
"formula_full": "Mn2 P2 N2 O10",
"formula_reduced": "MnPNO5",
"formula_anonymous": "ABCD5",
"energy": -124.65970092,
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{
"id": "mp-770618",
"created_at": "2022-09-04T14:46:07.786002Z",
"structure_string": "Mg2 Mn2 O6\n1.0\n5.464077 0.044302 0.030375\n3.119505 4.486281 0.030369\n3.119499 1.646534 4.173323\nMg Mn O\n2 2 6\ndirect\n0.140376 0.140376 0.140376 Mg\n0.859624 0.859624 0.859624 Mg\n0.342194 0.342193 0.342190 Mn\n0.657807 0.657805 0.657809 Mn\n0.059198 0.721448 0.453888 O\n0.453887 0.059198 0.721449 O\n0.721448 0.453887 0.059199 O\n0.278552 0.546113 0.940801 O\n0.546113 0.940803 0.278551 O\n0.940802 0.278552 0.546113 O\n",
"nsites": 10,
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{
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"created_at": "2022-09-04T14:46:07.790913Z",
"structure_string": "Na6 Cu8 S8\n1.0\n3.755766 0.000000 0.000000\n0.000000 7.177883 0.000000\n0.000000 0.000000 14.584764\nNa Cu S\n6 8 8\ndirect\n0.000000 0.484380 0.733529 Na\n0.000000 0.515620 0.266471 Na\n0.000000 0.015620 0.233529 Na\n0.500000 0.500000 0.500000 Na\n0.500000 0.000000 0.000000 Na\n0.000000 0.984380 0.766471 Na\n0.500000 0.921147 0.592876 Cu\n0.000000 0.332093 0.064502 Cu\n0.500000 0.421147 0.907124 Cu\n0.000000 0.832093 0.435498 Cu\n0.500000 0.078853 0.407124 Cu\n0.000000 0.167907 0.564502 Cu\n0.000000 0.667907 0.935498 Cu\n0.500000 0.578853 0.092876 Cu\n0.500000 0.783348 0.346897 S\n0.500000 0.716652 0.846897 S\n0.500000 0.283348 0.153103 S\n0.000000 0.748180 0.588118 S\n0.000000 0.248180 0.911882 S\n0.000000 0.251820 0.411882 S\n0.000000 0.751820 0.088118 S\n0.500000 0.216652 0.653103 S\n",
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{
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{
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"structure_string": "K4 V6 O16\n1.0\n9.024407 0.000000 0.000000\n0.000000 9.024407 0.000000\n0.000000 0.000000 5.506443\nK V O\n4 6 16\ndirect\n0.170070 0.670070 0.177407 K\n0.670070 0.829930 0.177407 K\n0.329930 0.170070 0.177407 K\n0.829930 0.329930 0.177407 K\n0.365691 0.865691 0.643090 V\n0.134309 0.365691 0.643090 V\n0.634309 0.134309 0.643090 V\n0.865691 0.634309 0.643090 V\n0.000000 0.000000 0.634804 V\n0.500000 0.500000 0.634804 V\n0.500000 0.500000 0.933083 O\n0.000000 0.000000 0.933083 O\n0.000000 0.500000 0.525013 O\n0.500000 0.000000 0.525013 O\n0.868066 0.631934 0.946028 O\n0.631934 0.131934 0.946028 O\n0.368066 0.868066 0.946028 O\n0.131934 0.368066 0.946028 O\n0.691985 0.586832 0.528998 O\n0.308015 0.413168 0.528998 O\n0.086832 0.191985 0.528998 O\n0.191985 0.913168 0.528998 O\n0.808015 0.086832 0.528998 O\n0.913168 0.808015 0.528998 O\n0.586832 0.308015 0.528998 O\n0.413168 0.691985 0.528998 O\n",
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{
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"structure_string": "La12 Ga23 Mo1 O56\n1.0\n9.791944 0.000000 0.000000\n-0.790627 9.762830 0.000000\n-1.942113 -2.113795 12.963995\nLa Ga Mo O\n12 23 1 56\ndirect\n0.355688 0.936171 0.648275 La\n0.103561 0.684554 0.892668 La\n0.605208 0.185513 0.396047 La\n0.858385 0.425647 0.140418 La\n0.968305 0.968018 0.468392 La\n0.709488 0.710084 0.709190 La\n0.209536 0.208933 0.209863 La\n0.458616 0.459040 0.958306 La\n0.936591 0.356385 0.647140 La\n0.683661 0.103431 0.893357 La\n0.185268 0.604661 0.396120 La\n0.425575 0.858761 0.139955 La\n0.302333 0.966998 0.369185 Ga\n0.049172 0.715601 0.616364 Ga\n0.546825 0.218326 0.116790 Ga\n0.799673 0.463611 0.866538 Ga\n0.702496 0.035678 0.634167 Ga\n0.451399 0.783226 0.883280 Ga\n0.950660 0.280624 0.381230 Ga\n0.197734 0.535731 0.132223 Ga\n0.561952 0.803636 0.440438 Ga\n0.315458 0.554007 0.684443 Ga\n0.816899 0.059106 0.181486 Ga\n0.065216 0.302569 0.933110 Ga\n0.005907 0.006069 0.757408 Ga\n0.757515 0.756695 0.999612 Ga\n0.258820 0.256652 0.506093 Ga\n0.498390 0.501083 0.257370 Ga\n0.553561 0.315883 0.684165 Ga\n0.302920 0.067360 0.934412 Ga\n0.803484 0.558863 0.438874 Ga\n0.059687 0.818316 0.182555 Ga\n0.000417 0.999790 0.999665 Ga\n0.250426 0.249966 0.749927 Ga\n0.499667 0.499931 0.500182 Ga\n0.749984 0.749859 0.250428 Mo\n0.208506 0.878935 0.454003 O\n0.961229 0.627757 0.704394 O\n0.462202 0.125332 0.203934 O\n0.714380 0.380303 0.958268 O\n0.790561 0.118000 0.543312 O\n0.539783 0.871533 0.795720 O\n0.033828 0.371350 0.292301 O\n0.290266 0.626069 0.047882 O\n0.596084 0.138986 0.716101 O\n0.347279 0.889920 0.966526 O\n0.845908 0.384411 0.465442 O\n0.092195 0.640355 0.215656 O\n0.571082 0.883715 0.577263 O\n0.321030 0.632208 0.825754 O\n0.820131 0.128520 0.323337 O\n0.069201 0.382747 0.074380 O\n0.810632 0.955142 0.732480 O\n0.562907 0.707818 0.984409 O\n0.062156 0.205015 0.480818 O\n0.306594 0.456617 0.231704 O\n0.233234 0.919931 0.227236 O\n0.977555 0.668943 0.475021 O\n0.481584 0.170074 0.976140 O\n0.731595 0.418329 0.725981 O\n0.489404 0.941572 0.367087 O\n0.237066 0.695137 0.616467 O\n0.735976 0.196779 0.117482 O\n0.987947 0.445041 0.867205 O\n0.306026 0.159369 0.382547 O\n0.053636 0.909332 0.633295 O\n0.555448 0.412185 0.135542 O\n0.805755 0.657453 0.881910 O\n0.789488 0.573171 0.293610 O\n0.027654 0.809993 0.041956 O\n0.283973 0.063766 0.793268 O\n0.533436 0.313739 0.542786 O\n0.995169 0.064246 0.153419 O\n0.243009 0.319672 0.900882 O\n0.492609 0.570365 0.649984 O\n0.739915 0.822943 0.393569 O\n0.294330 0.438044 0.484322 O\n0.552467 0.685723 0.231167 O\n0.792796 0.941468 0.991529 O\n0.043887 0.186961 0.734986 O\n0.189671 0.110579 0.032555 O\n0.439349 0.361926 0.781091 O\n0.687022 0.618861 0.528791 O\n0.934904 0.852611 0.281312 O\n0.685096 0.901537 0.181202 O\n0.932211 0.153373 0.924585 O\n0.182970 0.403896 0.674244 O\n0.433643 0.650306 0.417711 O\n0.564481 0.416322 0.366571 O\n0.798392 0.665379 0.119014 O\n0.056723 0.912955 0.866683 O\n0.305151 0.162506 0.615491 O\n",
"nsites": 92,
"nelements": 4,
"elements": [
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"Ga",
"Mo",
"O"
],
"chemical_system": "Ga-La-Mo-O",
"density": 5.711101827915184,
"density_atomic": 0.07423424987044701,
"volume": 1239.320127307242,
"volume_molar": 8.112348101462318,
"formula_full": "La12 Ga23 Mo1 O56",
"formula_reduced": "La12Ga23MoO56",
"formula_anonymous": "AB12C23D56",
"energy": -674.6970656999999,
"energy_per_atom": -7.333663757608695,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -633.0230657,
"band_gap": 0.0,
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"total_magnetization": 1.5043147,
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"updated_at": "2021-11-28T01:37:22.746000Z",
"spacegroup": 1
},
{
"id": "mp-1022098",
"created_at": "2022-09-04T14:46:07.787485Z",
"structure_string": "Mg12 Cu2 W2\n1.0\n4.793164 0.000000 0.000000\n0.000000 5.996485 0.000000\n0.000000 0.000000 10.495413\nMg Cu W\n12 2 2\ndirect\n0.000000 0.263906 0.090378 Mg\n0.000000 0.736094 0.090378 Mg\n0.000000 0.000000 0.333138 Mg\n0.500000 0.740876 0.416084 Mg\n0.500000 0.259124 0.416084 Mg\n0.500000 0.000000 0.166420 Mg\n0.000000 0.763906 0.590378 Mg\n0.000000 0.236094 0.590378 Mg\n0.000000 0.500000 0.833138 Mg\n0.500000 0.240876 0.916084 Mg\n0.500000 0.759124 0.916084 Mg\n0.500000 0.500000 0.666420 Mg\n0.000000 0.500000 0.314821 Cu\n0.000000 0.000000 0.814821 Cu\n0.500000 0.500000 0.172697 W\n0.500000 0.000000 0.672697 W\n",
"nsites": 16,
"nelements": 3,
"elements": [
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"Cu",
"W"
],
"chemical_system": "Cu-Mg-W",
"density": 4.329041017109919,
"density_atomic": 0.05303974277721917,
"volume": 301.66058812170706,
"volume_molar": 11.354015771333149,
"formula_full": "Mg12 Cu2 W2",
"formula_reduced": "Mg6CuW",
"formula_anonymous": "ABC6",
"energy": -48.46915162,
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"updated_at": "2021-11-28T01:37:26.881000Z",
"spacegroup": 38
},
{
"id": "mp-757817",
"created_at": "2022-09-04T14:46:07.788489Z",
"structure_string": "Li8 Nb4 P8 O32\n1.0\n12.612175 0.000000 0.000000\n0.000000 6.441464 0.000000\n0.000000 1.199896 7.685691\nLi Nb P O\n8 4 8 32\ndirect\n0.228383 0.353166 0.071249 Li\n0.271617 0.853166 0.071249 Li\n0.622377 0.060347 0.552982 Li\n0.122377 0.439653 0.447018 Li\n0.877623 0.560347 0.552982 Li\n0.377623 0.939653 0.447018 Li\n0.728383 0.146834 0.928751 Li\n0.771617 0.646834 0.928751 Li\n0.916498 0.250215 0.221968 Nb\n0.583502 0.750215 0.221968 Nb\n0.416498 0.249785 0.778032 Nb\n0.083502 0.749785 0.778032 Nb\n0.525594 0.258438 0.181702 P\n0.974406 0.758438 0.181702 P\n0.354175 0.459624 0.356704 P\n0.145825 0.959624 0.356704 P\n0.854175 0.040376 0.643296 P\n0.645825 0.540376 0.643296 P\n0.025594 0.241562 0.818298 P\n0.474406 0.741562 0.818298 P\n0.034949 0.272733 0.008561 O\n0.465051 0.772733 0.008561 O\n0.807207 0.336540 0.081785 O\n0.692793 0.836540 0.081785 O\n0.406803 0.339175 0.206068 O\n0.537631 0.048555 0.308803 O\n0.601442 0.422065 0.234224 O\n0.257106 0.002769 0.284429 O\n0.093197 0.839175 0.206068 O\n0.962369 0.548555 0.308803 O\n0.898558 0.922065 0.234224 O\n0.242894 0.502769 0.284429 O\n0.078323 0.154362 0.367013 O\n0.421677 0.654362 0.367013 O\n0.853820 0.205863 0.477241 O\n0.646180 0.705863 0.477241 O\n0.353820 0.294137 0.522759 O\n0.146180 0.794137 0.522759 O\n0.578323 0.345638 0.632987 O\n0.921677 0.845638 0.632987 O\n0.757106 0.497231 0.715571 O\n0.101442 0.077935 0.765776 O\n0.037631 0.451445 0.691197 O\n0.906803 0.160825 0.793932 O\n0.742894 0.997231 0.715571 O\n0.398558 0.577935 0.765776 O\n0.462369 0.951445 0.691197 O\n0.593197 0.660825 0.793932 O\n0.307207 0.163460 0.918215 O\n0.192793 0.663460 0.918215 O\n0.534949 0.227267 0.991439 O\n0.965051 0.727267 0.991439 O\n",
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"formula_full": "Li8 Nb4 P8 O32",
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"updated_at": "2021-11-28T01:37:27.228000Z",
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}
]
}