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{
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"results": [
{
"id": "mp-1209597",
"created_at": "2022-09-04T14:48:21.472369Z",
"structure_string": "Rb4 Li2 Mn6 F24\n1.0\n7.026793 0.000000 0.000000\n-0.059499 7.594085 0.000000\n-0.408980 -0.124499 10.388542\nRb Li Mn F\n4 2 6 24\ndirect\n0.015213 0.253988 0.871222 Rb\n0.984787 0.746012 0.128778 Rb\n0.494503 0.252154 0.612734 Rb\n0.505497 0.747846 0.387266 Rb\n0.711207 0.239885 0.260511 Li\n0.288793 0.760115 0.739489 Li\n0.000000 0.000000 0.500000 Mn\n0.500000 0.000000 0.000000 Mn\n0.201363 0.251947 0.224577 Mn\n0.798637 0.748053 0.775423 Mn\n0.500000 0.500000 0.000000 Mn\n0.000000 0.500000 0.500000 Mn\n0.769047 0.055349 0.416977 F\n0.230953 0.944651 0.583023 F\n0.128437 0.036901 0.346103 F\n0.871563 0.963099 0.653897 F\n0.158863 0.448182 0.334389 F\n0.841137 0.551818 0.665611 F\n0.947588 0.260012 0.166540 F\n0.052412 0.739988 0.833460 F\n0.265354 0.440378 0.078592 F\n0.734646 0.559622 0.921408 F\n0.592817 0.234931 0.006128 F\n0.407183 0.765069 0.993872 F\n0.618782 0.536303 0.160148 F\n0.381218 0.463697 0.839852 F\n0.365590 0.041069 0.846025 F\n0.634410 0.958931 0.153975 F\n0.245241 0.072199 0.099851 F\n0.754759 0.927801 0.900149 F\n0.225737 0.576003 0.582692 F\n0.774263 0.423997 0.417308 F\n0.445375 0.237619 0.295726 F\n0.554625 0.762381 0.704274 F\n0.048879 0.269060 0.563915 F\n0.951121 0.730940 0.436085 F\n",
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"formula_full": "Rb4 Li2 Mn6 F24",
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"spacegroup": 2
},
{
"id": "mp-1202772",
"created_at": "2022-09-04T14:48:21.473135Z",
"structure_string": "K4 Ru8 C16 Cl8 O32\n1.0\n11.920089 0.000000 0.000000\n0.000000 11.920089 0.000000\n0.000000 0.000000 9.979030\nK Ru C Cl O\n4 8 16 8 32\ndirect\n0.000000 0.500000 0.036240 K\n0.000000 0.500000 0.536240 K\n0.500000 0.000000 0.463760 K\n0.500000 0.000000 0.963760 K\n0.227411 0.652314 0.265140 Ru\n0.772589 0.347686 0.265140 Ru\n0.847686 0.727411 0.765140 Ru\n0.152314 0.272589 0.765140 Ru\n0.272589 0.847686 0.234860 Ru\n0.727411 0.152314 0.234860 Ru\n0.652314 0.772589 0.734860 Ru\n0.347686 0.227411 0.734860 Ru\n0.181317 0.793847 0.494004 C\n0.818683 0.206153 0.494004 C\n0.706153 0.681317 0.994004 C\n0.293847 0.318683 0.994004 C\n0.318683 0.706153 0.005996 C\n0.681317 0.293847 0.005996 C\n0.793847 0.818683 0.505996 C\n0.206153 0.181317 0.505996 C\n0.450463 0.711287 0.346142 C\n0.549537 0.288713 0.346142 C\n0.788713 0.950463 0.846142 C\n0.211287 0.049537 0.846142 C\n0.049537 0.788713 0.153858 C\n0.950463 0.211287 0.153858 C\n0.711287 0.549537 0.653858 C\n0.288713 0.450463 0.653858 C\n0.180005 0.451990 0.304457 Cl\n0.819995 0.548010 0.304457 Cl\n0.048010 0.680005 0.804457 Cl\n0.951990 0.319995 0.804457 Cl\n0.319995 0.048010 0.195543 Cl\n0.680005 0.951990 0.195543 Cl\n0.451990 0.819995 0.695543 Cl\n0.548010 0.180005 0.695543 Cl\n0.393424 0.625820 0.342375 O\n0.606576 0.374180 0.342375 O\n0.874180 0.893424 0.842375 O\n0.125820 0.106576 0.842375 O\n0.106576 0.874180 0.157625 O\n0.893424 0.125820 0.157625 O\n0.625820 0.606576 0.657625 O\n0.374180 0.393424 0.657625 O\n0.436514 0.810394 0.314031 O\n0.563486 0.189606 0.314031 O\n0.689606 0.936514 0.814031 O\n0.310394 0.063486 0.814031 O\n0.063486 0.689606 0.185969 O\n0.936514 0.310394 0.185969 O\n0.810394 0.563486 0.685969 O\n0.189606 0.436514 0.685969 O\n0.170582 0.694007 0.464626 O\n0.829418 0.305993 0.464626 O\n0.805993 0.670582 0.964626 O\n0.194007 0.329418 0.964626 O\n0.329418 0.805993 0.035374 O\n0.670582 0.194007 0.035374 O\n0.694007 0.829418 0.535374 O\n0.305993 0.170582 0.535374 O\n0.284686 0.621545 0.063563 O\n0.715314 0.378455 0.063563 O\n0.878455 0.784686 0.563563 O\n0.121545 0.215314 0.563563 O\n0.215314 0.878455 0.436437 O\n0.784686 0.121545 0.436437 O\n0.621545 0.715314 0.936437 O\n0.378455 0.284686 0.936437 O\n",
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"density_atomic": 0.04795805797985794,
"volume": 1417.9056213777367,
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"formula_full": "K4 Ru8 C16 Cl8 O32",
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"updated_at": "2021-11-28T01:38:55.173000Z",
"spacegroup": 86
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{
"id": "mp-1186074",
"created_at": "2022-09-04T14:48:21.501438Z",
"structure_string": "Na3 Pd1\n1.0\n0.000000 3.615790 3.615790\n3.615790 0.000000 3.615790\n3.615790 3.615790 0.000000\nNa Pd\n3 1\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 Na\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Pd\n",
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],
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"density": 3.080439034507066,
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"volume": 94.54522367421508,
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"formula_full": "Na3 Pd1",
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"energy": -9.23619087,
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"updated_at": "2021-11-28T01:38:50.129000Z",
"spacegroup": 225
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{
"id": "mp-722193",
"created_at": "2022-09-04T14:48:21.550076Z",
"structure_string": "N2 Cl2 O4\n1.0\n6.546496 0.000000 0.000000\n0.000000 6.546496 0.000000\n0.000000 0.000000 3.985541\nN Cl O\n2 2 4\ndirect\n0.500000 0.500000 0.994428 N\n0.000000 0.000000 0.994428 N\n0.000000 0.500000 0.286873 Cl\n0.500000 0.000000 0.286873 Cl\n0.363199 0.136801 0.484350 O\n0.636801 0.863199 0.484350 O\n0.863199 0.363199 0.484350 O\n0.136801 0.636801 0.484350 O\n",
"nsites": 8,
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"elements": [
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],
"chemical_system": "Cl-N-O",
"density": 1.5838367176143808,
"density_atomic": 0.04683654944604348,
"volume": 170.8067757898378,
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"formula_full": "N2 Cl2 O4",
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"formula_anonymous": "ABC2",
"energy": -32.3710569,
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"spacegroup": 100
},
{
"id": "mp-859087",
"created_at": "2022-09-04T14:48:21.442923Z",
"structure_string": "Li4 Mn4 P4 O16\n1.0\n0.000000 -0.000002 4.823708\n10.303072 0.000003 0.000001\n0.000002 6.480523 -0.000003\nLi Mn P O\n4 4 4 16\ndirect\n0.500367 0.216120 0.750000 Li\n0.000367 0.283880 0.250000 Li\n0.999633 0.716120 0.750000 Li\n0.499633 0.783880 0.250000 Li\n0.999999 0.999999 0.499998 Mn\n0.500001 0.500000 0.000002 Mn\n0.999999 0.000000 0.000001 Mn\n0.500000 0.500000 0.500000 Mn\n0.422268 0.098078 0.249999 P\n0.922268 0.401923 0.749999 P\n0.077732 0.598077 0.250001 P\n0.577732 0.901923 0.750001 P\n0.707860 0.044412 0.750004 O\n0.207859 0.455588 0.250005 O\n0.792141 0.544412 0.749995 O\n0.292140 0.955588 0.249996 O\n0.745071 0.091215 0.249994 O\n0.245071 0.408786 0.749993 O\n0.754929 0.591215 0.250007 O\n0.254929 0.908785 0.750006 O\n0.303012 0.163211 0.053398 O\n0.303017 0.163214 0.446600 O\n0.803012 0.336790 0.553397 O\n0.803018 0.336787 0.946601 O\n0.196983 0.663214 0.053399 O\n0.196987 0.663211 0.446602 O\n0.696982 0.836786 0.553399 O\n0.696988 0.836789 0.946602 O\n",
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],
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"volume": 322.0755827672983,
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"formula_full": "Li4 Mn4 P4 O16",
"formula_reduced": "LiMnPO4",
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"energy": -217.03606989,
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},
{
"id": "mp-1078878",
"created_at": "2022-09-04T14:48:21.448623Z",
"structure_string": "Ho4 In2 Ni4\n1.0\n7.410269 0.000000 0.000000\n0.000000 7.410269 0.000000\n0.000000 0.000000 3.630393\nHo In Ni\n4 2 4\ndirect\n0.673077 0.173077 0.500000 Ho\n0.326923 0.826923 0.500000 Ho\n0.173077 0.326923 0.500000 Ho\n0.826923 0.673077 0.500000 Ho\n0.500000 0.500000 0.000000 In\n0.000000 0.000000 0.000000 In\n0.119324 0.619324 0.000000 Ni\n0.880676 0.380676 0.000000 Ni\n0.619324 0.880676 0.000000 Ni\n0.380676 0.119324 0.000000 Ni\n",
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"formula_full": "Ho4 In2 Ni4",
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{
"id": "mp-863682",
"created_at": "2022-09-04T14:48:21.450997Z",
"structure_string": "Pm2 Ga6\n1.0\n3.216714 -5.571512 0.000000\n3.216714 5.571512 0.000000\n0.000000 0.000000 4.613603\nPm Ga\n2 6\ndirect\n0.333333 0.666667 0.750000 Pm\n0.666667 0.333333 0.250000 Pm\n0.144399 0.288798 0.250000 Ga\n0.711202 0.855601 0.250000 Ga\n0.144399 0.855601 0.250000 Ga\n0.855601 0.711202 0.750000 Ga\n0.288798 0.144399 0.750000 Ga\n0.855601 0.144399 0.750000 Ga\n",
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{
"id": "mp-1046808",
"created_at": "2022-09-04T14:48:21.453418Z",
"structure_string": "Sr4 Y2 Al2 Ni4 O14\n1.0\n-2.761441 2.825108 10.979922\n2.761441 -2.825108 10.979922\n2.761441 2.825108 -10.979922\nSr Y Al Ni O\n4 2 2 4 14\ndirect\n0.830574 0.832875 0.964313 Sr\n0.169426 0.133739 0.002301 Sr\n0.631438 0.633739 0.964313 Sr\n0.368562 0.332875 0.002301 Sr\n0.500000 0.482809 0.982809 Y\n0.000000 0.982809 0.982809 Y\n0.170589 0.761243 0.431832 Al\n0.829411 0.261243 0.590655 Al\n0.916616 0.395779 0.480987 Ni\n0.083384 0.564371 0.479164 Ni\n0.585207 0.064371 0.480987 Ni\n0.414793 0.895779 0.479164 Ni\n0.906819 0.577982 0.984801 O\n0.093181 0.077982 0.671163 O\n0.695874 0.675004 0.498653 O\n0.304126 0.802779 0.979130 O\n0.323650 0.302779 0.498653 O\n0.676350 0.175004 0.979130 O\n0.173391 0.152692 0.463360 O\n0.826609 0.289969 0.979302 O\n0.810668 0.789969 0.463360 O\n0.189332 0.652692 0.979302 O\n0.374935 0.776828 0.508863 O\n0.625065 0.133929 0.401893 O\n0.232035 0.633929 0.508863 O\n0.767965 0.276828 0.401893 O\n",
"nsites": 26,
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"formula_full": "Sr4 Y2 Al2 Ni4 O14",
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{
"id": "mp-1204630",
"created_at": "2022-09-04T14:48:21.455079Z",
"structure_string": "Ba4 Sn2 S8 O22\n1.0\n7.292424 -0.257279 -0.183128\n-1.664643 5.426575 -1.510750\n-0.104323 0.838812 17.273028\nBa Sn S O\n4 2 8 22\ndirect\n0.959397 0.657543 0.373010 Ba\n0.040603 0.342457 0.626990 Ba\n0.805129 0.472369 0.077293 Ba\n0.194871 0.527631 0.922707 Ba\n0.360437 0.850196 0.174499 Sn\n0.639563 0.149804 0.825501 Sn\n0.303991 0.389994 0.451375 S\n0.696009 0.610006 0.548625 S\n0.993186 0.070878 0.208719 S\n0.006814 0.929122 0.791281 S\n0.286093 0.241584 0.081389 S\n0.713907 0.758416 0.918611 S\n0.478293 0.633545 0.344852 S\n0.521707 0.366455 0.655148 S\n0.576237 0.471974 0.298031 O\n0.423763 0.528026 0.701969 O\n0.215550 0.572517 0.494677 O\n0.784450 0.427483 0.505323 O\n0.013823 0.858709 0.246975 O\n0.986177 0.141291 0.753025 O\n0.401698 0.477340 0.145144 O\n0.598302 0.522660 0.854856 O\n0.609006 0.811198 0.414225 O\n0.390994 0.188802 0.585775 O\n0.100513 0.259718 0.050713 O\n0.899487 0.740282 0.949287 O\n0.976668 0.276919 0.276230 O\n0.023332 0.723081 0.723770 O\n0.840433 0.861233 0.569631 O\n0.159567 0.138767 0.430369 O\n0.413985 0.217124 0.016491 O\n0.586015 0.782876 0.983509 O\n0.799409 0.962482 0.156800 O\n0.200591 0.037518 0.843200 O\n0.184493 0.748690 0.075573 O\n0.815507 0.251310 0.924427 O\n",
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"elements": [
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"formula_full": "Ba4 Sn2 S8 O22",
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},
{
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"created_at": "2022-09-04T14:48:21.456915Z",
"structure_string": "Mg4 Si8\n1.0\n4.535082 0.000000 0.000000\n-0.127386 6.226465 0.000000\n-2.122578 -1.244616 7.817461\nMg Si\n4 8\ndirect\n0.891135 0.729862 0.894374 Mg\n0.076501 0.615329 0.263577 Mg\n0.583398 0.304819 0.276291 Mg\n0.663860 0.131738 0.698363 Mg\n0.995103 0.166870 0.087862 Si\n0.489652 0.664703 0.080643 Si\n0.197698 0.423075 0.566214 Si\n0.622308 0.896192 0.368771 Si\n0.220826 0.353242 0.861007 Si\n0.443385 0.024177 0.966499 Si\n0.128882 0.065177 0.378996 Si\n0.687753 0.624783 0.557672 Si\n",
"nsites": 12,
"nelements": 2,
"elements": [
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],
"chemical_system": "Mg-Si",
"density": 2.4214920759066505,
"density_atomic": 0.054361174022219835,
"volume": 220.7457843919093,
"volume_molar": 11.078018214872406,
"formula_full": "Mg4 Si8",
"formula_reduced": "MgSi2",
"formula_anonymous": "AB2",
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"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -47.60203201,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0082494,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:54.666000Z",
"spacegroup": 1
},
{
"id": "mp-18888",
"created_at": "2022-09-04T14:48:21.459477Z",
"structure_string": "Sr4 Cd2 W2 O12\n1.0\n5.828877 0.000000 0.000000\n0.000000 6.063824 0.000000\n0.000000 0.000000 8.335159\nSr Cd W O\n4 2 2 12\ndirect\n0.500000 0.790204 0.763964 Sr\n0.500000 0.790204 0.236036 Sr\n0.000000 0.209796 0.736036 Sr\n0.000000 0.209796 0.263964 Sr\n0.000000 0.726056 0.500000 Cd\n0.500000 0.273944 0.000000 Cd\n0.500000 0.237283 0.500000 W\n0.000000 0.762717 0.000000 W\n0.500000 0.219086 0.733038 O\n0.500000 0.219086 0.266962 O\n0.000000 0.780914 0.766962 O\n0.000000 0.780914 0.233038 O\n0.733747 0.001747 0.500000 O\n0.266253 0.001747 0.500000 O\n0.742767 0.451017 0.500000 O\n0.257233 0.451017 0.500000 O\n0.242767 0.548983 0.000000 O\n0.757233 0.548983 0.000000 O\n0.766253 0.998253 0.000000 O\n0.233747 0.998253 0.000000 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
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"Cd",
"W",
"O"
],
"chemical_system": "Cd-O-Sr-W",
"density": 6.397200301501321,
"density_atomic": 0.06788668911216136,
"volume": 294.6085640876712,
"volume_molar": 8.870871210187186,
"formula_full": "Sr4 Cd2 W2 O12",
"formula_reduced": "Sr2CdWO6",
"formula_anonymous": "ABC2D6",
"energy": -144.78750926,
"energy_per_atom": -7.239375463,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -127.66750926,
"band_gap": 3.5122,
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"is_magnetic": false,
"total_magnetization": 0.0002321,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:47.243000Z",
"spacegroup": 59
},
{
"id": "mp-1215450",
"created_at": "2022-09-04T14:48:21.464505Z",
"structure_string": "Zn1 Ge1 As2\n1.0\n6.695084 -2.035039 0.000000\n6.695084 2.035039 0.000000\n6.076513 0.000000 3.470090\nZn Ge As\n1 1 2\ndirect\n0.491938 0.491938 0.491938 Zn\n0.007118 0.007118 0.007118 Ge\n0.129304 0.129304 0.129304 As\n0.621640 0.621640 0.621640 As\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Zn",
"Ge",
"As"
],
"chemical_system": "As-Ge-Zn",
"density": 5.055679037010112,
"density_atomic": 0.0423019599819344,
"volume": 94.55826637130411,
"volume_molar": 14.236079752739196,
"formula_full": "Zn1 Ge1 As2",
"formula_reduced": "ZnGeAs2",
"formula_anonymous": "ABC2",
"energy": -15.63159802,
"energy_per_atom": -3.907899505,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -15.63159802,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.19e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:03.635000Z",
"spacegroup": 160
}
]
}