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{
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"results": [
{
"id": "mp-560260",
"created_at": "2022-09-04T14:39:48.137554Z",
"structure_string": "Cs4 La4 S8 O32\n1.0\n5.551495 0.000000 0.000000\n0.000000 8.131495 0.000000\n0.000000 7.514733 17.399094\nCs La S O\n4 4 8 32\ndirect\n0.766295 0.977712 0.384393 Cs\n0.266295 0.022288 0.115607 Cs\n0.233705 0.022288 0.615607 Cs\n0.733705 0.977712 0.884393 Cs\n0.187491 0.504672 0.863816 La\n0.687491 0.495328 0.636184 La\n0.312509 0.504672 0.363816 La\n0.812509 0.495328 0.136184 La\n0.763890 0.699760 0.254239 S\n0.255510 0.652346 0.021366 S\n0.755510 0.347654 0.478634 S\n0.263890 0.300240 0.245761 S\n0.236110 0.300240 0.745761 S\n0.244490 0.652346 0.521366 S\n0.736110 0.699760 0.754239 S\n0.744490 0.347654 0.978634 S\n0.937938 0.239355 0.962427 O\n0.785555 0.773117 0.168889 O\n0.723357 0.301385 0.062641 O\n0.010678 0.268655 0.710978 O\n0.285555 0.226883 0.331111 O\n0.553399 0.780906 0.277641 O\n0.214445 0.226883 0.831111 O\n0.814326 0.539324 0.936664 O\n0.507685 0.311594 0.949951 O\n0.276643 0.698615 0.937359 O\n0.714445 0.773117 0.668889 O\n0.314326 0.460676 0.563336 O\n0.713851 0.501441 0.281154 O\n0.223357 0.698615 0.437359 O\n0.053399 0.219094 0.222359 O\n0.286149 0.498559 0.718846 O\n0.492315 0.688406 0.050049 O\n0.562062 0.239355 0.462427 O\n0.446601 0.219094 0.722359 O\n0.185674 0.460676 0.063336 O\n0.510678 0.731345 0.789022 O\n0.213851 0.498559 0.218846 O\n0.685674 0.539324 0.436664 O\n0.062062 0.760645 0.037573 O\n0.786149 0.501441 0.781154 O\n0.989322 0.731345 0.289022 O\n0.007685 0.688406 0.550049 O\n0.437938 0.760645 0.537573 O\n0.992315 0.311594 0.449951 O\n0.489322 0.268655 0.210978 O\n0.946601 0.780906 0.777641 O\n0.776643 0.301385 0.562641 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Cs",
"La",
"S",
"O"
],
"chemical_system": "Cs-La-O-S",
"density": 3.923379241571586,
"density_atomic": 0.06111309106695665,
"volume": 785.4290981192605,
"volume_molar": 9.854092887237583,
"formula_full": "Cs4 La4 S8 O32",
"formula_reduced": "CsLa(SO4)2",
"formula_anonymous": "ABC2D8",
"energy": -338.72460803,
"energy_per_atom": -7.056762667291667,
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"energy_uncorrected": -316.74060803,
"band_gap": 4.1847,
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"updated_at": "2021-11-28T01:34:30.692000Z",
"spacegroup": 14
},
{
"id": "mp-17107",
"created_at": "2022-09-04T14:43:52.026855Z",
"structure_string": "Sr4 Co4 P8 O28\n1.0\n8.341366 0.000000 0.000000\n0.000000 5.387455 0.000000\n0.000000 5.322789 12.908811\nSr Co P O\n4 4 8 28\ndirect\n0.163884 0.990958 0.222118 Sr\n0.663884 0.009042 0.277882 Sr\n0.836116 0.009042 0.777882 Sr\n0.336116 0.990958 0.722118 Sr\n0.349882 0.286013 0.395262 Co\n0.849882 0.713987 0.104738 Co\n0.650118 0.713987 0.604738 Co\n0.150118 0.286013 0.895262 Co\n0.299759 0.667835 0.520326 P\n0.799759 0.332165 0.979674 P\n0.700241 0.332165 0.479674 P\n0.200241 0.667835 0.020326 P\n0.965274 0.419375 0.332249 P\n0.465274 0.580625 0.167751 P\n0.034726 0.580625 0.667751 P\n0.534726 0.419375 0.832249 P\n0.310652 0.889501 0.411707 O\n0.810652 0.110499 0.088293 O\n0.689348 0.110499 0.588293 O\n0.189348 0.889501 0.911707 O\n0.168516 0.381194 0.026018 O\n0.668516 0.618806 0.473982 O\n0.831484 0.618806 0.973982 O\n0.331484 0.381194 0.526018 O\n0.441659 0.803445 0.208391 O\n0.941659 0.196555 0.291609 O\n0.558341 0.196555 0.791609 O\n0.058341 0.803445 0.708391 O\n0.385826 0.679865 0.053428 O\n0.885826 0.320135 0.446572 O\n0.614174 0.320135 0.946572 O\n0.114174 0.679865 0.553428 O\n0.359182 0.479339 0.846727 O\n0.859182 0.520661 0.653273 O\n0.640818 0.520661 0.153273 O\n0.140818 0.479339 0.346727 O\n0.403147 0.732860 0.599792 O\n0.903147 0.267140 0.900208 O\n0.596853 0.267140 0.400208 O\n0.096853 0.732860 0.099792 O\n0.117738 0.316189 0.736186 O\n0.617738 0.683811 0.763814 O\n0.882262 0.683811 0.263814 O\n0.382262 0.316189 0.236186 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Sr",
"Co",
"P",
"O"
],
"chemical_system": "Co-O-P-Sr",
"density": 3.6696557945296235,
"density_atomic": 0.07584825630305345,
"volume": 580.1056233144898,
"volume_molar": 7.9397220892440785,
"formula_full": "Sr4 Co4 P8 O28",
"formula_reduced": "SrCoP2O7",
"formula_anonymous": "ABC2D7",
"energy": -338.72668019,
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"updated_at": "2021-11-28T01:36:21.417000Z",
"spacegroup": 14
},
{
"id": "mp-1175375",
"created_at": "2022-09-04T14:40:37.949413Z",
"structure_string": "Li14 Mn10 O24\n1.0\n2.984230 -0.000197 0.000249\n-1.491538 7.069898 12.502032\n1.493255 -7.370589 7.819981\nLi Mn O\n14 10 24\ndirect\n0.333299 0.333292 0.666701 Li\n0.333356 0.833347 0.166645 Li\n0.837447 0.717329 0.042388 Li\n0.837596 0.217319 0.542080 Li\n0.829206 0.449351 0.790994 Li\n0.829403 0.949535 0.290796 Li\n0.173548 0.294808 0.947717 Li\n0.173303 0.794756 0.448142 Li\n0.493379 0.871929 0.885178 Li\n0.493007 0.371646 0.385648 Li\n0.166775 0.539817 0.206301 Li\n0.166517 0.039616 0.706602 Li\n0.499750 0.126749 0.127240 Li\n0.500056 0.627043 0.626916 Li\n0.996105 0.494505 0.502125 Mn\n0.670643 0.672251 0.331147 Mn\n0.999430 0.750267 0.751361 Mn\n0.666805 0.416001 0.082436 Mn\n0.667075 0.916267 0.582111 Mn\n0.333166 0.583180 0.916786 Mn\n0.332809 0.082873 0.417178 Mn\n0.996119 0.994522 0.002116 Mn\n0.670598 0.172229 0.831161 Mn\n0.000674 0.251436 0.250115 Mn\n0.743023 0.301706 0.815551 O\n0.743030 0.801651 0.315527 O\n0.923621 0.864976 0.017847 O\n0.923681 0.365066 0.517773 O\n0.081004 0.388888 0.226839 O\n0.080841 0.888710 0.727058 O\n0.585883 0.277981 0.106364 O\n0.585853 0.777939 0.606341 O\n0.431187 0.485332 0.622772 O\n0.431192 0.985294 0.122711 O\n0.235510 0.681345 0.210528 O\n0.235515 0.181336 0.710516 O\n0.745536 0.553603 0.062765 O\n0.745553 0.053797 0.562827 O\n0.921045 0.612886 0.770583 O\n0.921139 0.112995 0.270526 O\n0.090352 0.143201 0.962263 O\n0.090443 0.643199 0.462106 O\n0.576229 0.523429 0.371187 O\n0.576301 0.023494 0.871131 O\n0.410936 0.720803 0.898728 O\n0.410992 0.220822 0.398628 O\n0.255535 0.445775 0.934871 O\n0.255535 0.945708 0.434672 O\n",
"nsites": 48,
"nelements": 3,
"elements": [
"Li",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 3.889469672685654,
"density_atomic": 0.10909821750454168,
"volume": 439.97052470634355,
"volume_molar": 5.5199258959013715,
"formula_full": "Li14 Mn10 O24",
"formula_reduced": "Li7Mn5O12",
"formula_anonymous": "A5B7C12",
"energy": -338.7348051,
"energy_per_atom": -7.05697510625,
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"band_gap": 0.3765999999999998,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:05.376000Z",
"spacegroup": 12
},
{
"id": "mp-1196256",
"created_at": "2022-09-04T14:39:46.578472Z",
"structure_string": "Cs2 Zn5 P6 H14 O28\n1.0\n8.015138 -0.079168 -3.141506\n-2.984749 8.840339 -3.603991\n0.010110 -0.005896 10.018728\nCs Zn P H O\n2 5 6 14 28\ndirect\n0.014157 0.500337 0.743609 Cs\n0.985843 0.499663 0.256391 Cs\n0.556872 0.165757 0.726583 Zn\n0.443128 0.834243 0.273417 Zn\n0.074116 0.164163 0.926833 Zn\n0.925884 0.835837 0.073167 Zn\n0.500000 0.500000 0.500000 Zn\n0.733681 0.054476 0.966822 P\n0.266319 0.945524 0.033178 P\n0.629420 0.514433 0.867103 P\n0.370580 0.485567 0.132897 P\n0.810514 0.057568 0.570095 P\n0.189486 0.942432 0.429905 P\n0.701670 0.773849 0.550987 H\n0.298330 0.226151 0.449013 H\n0.736911 0.778711 0.719325 H\n0.263089 0.221289 0.280675 H\n0.395006 0.645790 0.708227 H\n0.604994 0.354210 0.291773 H\n0.376039 0.726279 0.596275 H\n0.623961 0.273721 0.403725 H\n0.632672 0.061176 0.145358 H\n0.367328 0.938824 0.854642 H\n0.459874 0.614253 0.970964 H\n0.540126 0.385747 0.029036 H\n0.925408 0.064672 0.405524 H\n0.074592 0.935328 0.594476 H\n0.766572 0.900692 0.930742 O\n0.233428 0.099308 0.069258 O\n0.883925 0.179582 0.991425 O\n0.116075 0.820418 0.008575 O\n0.553450 0.028734 0.830549 O\n0.446550 0.971266 0.169451 O\n0.726445 0.122108 0.134710 O\n0.273555 0.877892 0.865290 O\n0.584788 0.367789 0.887417 O\n0.415212 0.632211 0.112583 O\n0.626121 0.478197 0.705373 O\n0.373879 0.521803 0.294627 O\n0.806782 0.624282 0.013169 O\n0.193218 0.375718 0.986831 O\n0.477513 0.589100 0.869992 O\n0.522487 0.410900 0.130008 O\n0.674884 0.896225 0.457947 O\n0.325116 0.103775 0.542053 O\n0.973850 0.043907 0.692274 O\n0.026150 0.956093 0.307726 O\n0.737021 0.174793 0.650101 O\n0.262979 0.825207 0.349899 O\n0.872979 0.126059 0.469584 O\n0.127021 0.873941 0.530416 O\n0.712418 0.710548 0.609048 O\n0.287582 0.289452 0.390952 O\n0.348534 0.627302 0.594758 O\n0.651466 0.372698 0.405242 O\n",
"nsites": 55,
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"elements": [
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"Zn",
"P",
"H",
"O"
],
"chemical_system": "Cs-H-O-P-Zn",
"density": 2.9118631450830286,
"density_atomic": 0.07772939267952078,
"volume": 707.5830403920131,
"volume_molar": 7.747572124780851,
"formula_full": "Cs2 Zn5 P6 H14 O28",
"formula_reduced": "Cs2Zn5P6(HO2)14",
"formula_anonymous": "A2B5C6D14E28",
"energy": -338.73589925,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:23.652000Z",
"spacegroup": 2
},
{
"id": "mp-1175310",
"created_at": "2022-09-04T14:39:26.078317Z",
"structure_string": "Li14 Mn10 O24\n1.0\n3.075750 0.029235 4.959253\n1.695890 14.567513 0.645377\n-5.959643 -0.167505 0.280978\nLi Mn O\n14 10 24\ndirect\n0.332979 0.166727 0.249485 Li\n0.333684 0.166597 0.750110 Li\n0.833296 0.666667 0.499898 Li\n0.833335 0.666688 0.000187 Li\n0.833318 0.166596 0.749983 Li\n0.833298 0.166737 0.249966 Li\n0.157549 0.325945 0.478844 Li\n0.157179 0.325822 0.978432 Li\n0.509168 0.007408 0.521097 Li\n0.509452 0.007504 0.021387 Li\n0.006705 0.501213 0.252669 Li\n0.007509 0.500999 0.753237 Li\n0.660036 0.832163 0.747568 Li\n0.659190 0.832323 0.246723 Li\n0.333426 0.666699 0.499849 Mn\n0.333346 0.666671 0.000358 Mn\n0.993458 0.007477 0.513175 Mn\n0.993445 0.007430 0.013179 Mn\n0.673238 0.325824 0.486913 Mn\n0.673199 0.325913 0.986832 Mn\n0.495334 0.497184 0.732626 Mn\n0.495306 0.496755 0.232897 Mn\n0.171569 0.836187 0.267512 Mn\n0.171045 0.836552 0.767002 Mn\n0.145479 0.073700 0.360323 O\n0.145775 0.073637 0.860410 O\n0.521154 0.259661 0.639641 O\n0.520762 0.259693 0.139425 O\n0.978077 0.256732 0.611650 O\n0.978140 0.256785 0.111989 O\n0.688580 0.076572 0.388150 O\n0.688474 0.076541 0.887920 O\n0.800658 0.407346 0.828790 O\n0.800262 0.407535 0.328864 O\n0.866319 0.925807 0.671081 O\n0.866079 0.925924 0.171185 O\n0.648065 0.583245 0.624897 O\n0.647706 0.582837 0.123777 O\n0.018623 0.750077 0.375079 O\n0.018987 0.750505 0.876505 O\n0.487177 0.751791 0.390133 O\n0.486428 0.751845 0.890330 O\n0.179928 0.581454 0.109795 O\n0.179906 0.581607 0.609949 O\n0.312378 0.917536 0.644291 O\n0.312113 0.917703 0.145060 O\n0.354241 0.415791 0.355732 O\n0.354625 0.415596 0.855094 O\n",
"nsites": 48,
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"elements": [
"Li",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 3.8721785443972623,
"density_atomic": 0.10861320761022278,
"volume": 441.93520342623776,
"volume_molar": 5.544575003816746,
"formula_full": "Li14 Mn10 O24",
"formula_reduced": "Li7Mn5O12",
"formula_anonymous": "A5B7C12",
"energy": -338.73882552000003,
"energy_per_atom": -7.057058865000001,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:31.918000Z",
"spacegroup": 2
},
{
"id": "mp-1175351",
"created_at": "2022-09-04T14:47:06.084486Z",
"structure_string": "Li14 Mn10 O24\n1.0\n5.923944 0.189122 0.249477\n-0.522959 5.823416 -1.435511\n-0.146670 0.064666 12.694787\nLi Mn O\n14 10 24\ndirect\n0.250010 0.333320 0.166671 Li\n0.750002 0.333325 0.166670 Li\n0.000007 0.833335 0.666667 Li\n0.500008 0.833333 0.666664 Li\n0.250013 0.833328 0.166663 Li\n0.750004 0.833333 0.166664 Li\n0.998434 0.519683 0.016275 Li\n0.498434 0.519687 0.016278 Li\n0.501585 0.146980 0.317055 Li\n0.001584 0.146981 0.317059 Li\n0.247579 0.670253 0.835620 Li\n0.747588 0.670252 0.835620 Li\n0.252426 0.996402 0.497720 Li\n0.752428 0.996402 0.497720 Li\n0.499952 0.333349 0.666673 Mn\n0.506071 0.997282 0.008636 Mn\n0.493930 0.669396 0.324701 Mn\n0.241981 0.503158 0.498818 Mn\n0.758028 0.163508 0.834506 Mn\n0.999939 0.333380 0.666670 Mn\n0.006065 0.997274 0.008643 Mn\n0.993932 0.669382 0.324696 Mn\n0.741964 0.503158 0.498818 Mn\n0.258025 0.163498 0.834505 Mn\n0.267544 0.217983 0.997179 O\n0.767541 0.217982 0.997179 O\n0.232470 0.448701 0.336151 O\n0.732464 0.448700 0.336150 O\n0.499758 0.079459 0.155114 O\n0.999757 0.079463 0.155124 O\n0.000253 0.587196 0.178200 O\n0.500251 0.587201 0.178203 O\n0.487168 0.404791 0.828587 O\n0.987163 0.404793 0.828583 O\n0.012829 0.261865 0.504752 O\n0.512820 0.261860 0.504756 O\n0.231436 0.574271 0.660002 O\n0.731424 0.574259 0.660002 O\n0.268549 0.092391 0.673339 O\n0.768556 0.092404 0.673339 O\n0.477261 0.735716 0.489559 O\n0.977261 0.735706 0.489556 O\n0.022742 0.930947 0.843777 O\n0.522736 0.930938 0.843774 O\n0.256519 0.885482 0.332105 O\n0.756522 0.885480 0.332105 O\n0.243493 0.781206 0.001226 O\n0.743494 0.781206 0.001226 O\n",
"nsites": 48,
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"elements": [
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"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 3.8893020063110244,
"density_atomic": 0.10909351452337798,
"volume": 439.98949167334723,
"volume_molar": 5.520163857870302,
"formula_full": "Li14 Mn10 O24",
"formula_reduced": "Li7Mn5O12",
"formula_anonymous": "A5B7C12",
"energy": -338.74783883000003,
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"total_magnetization": 7.54e-05,
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"updated_at": "2021-11-28T01:37:55.135000Z",
"spacegroup": 2
},
{
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