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{
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"results": [
{
"id": "mp-1222675",
"created_at": "2022-09-04T14:42:08.469172Z",
"structure_string": "Li8 V4 P4 O16 F4\n1.0\n-3.283882 -4.034162 1.650695\n-6.574040 0.000692 -4.121752\n3.278741 -4.034034 -9.072948\nLi V P O F\n8 4 4 16 4\ndirect\n0.494755 0.531974 0.811945 Li\n0.994730 0.031984 0.311929 Li\n0.715309 0.564570 0.591470 Li\n0.215313 0.064553 0.091479 Li\n0.311267 0.665875 0.267244 Li\n0.811244 0.165878 0.767238 Li\n0.306546 0.294783 0.272059 Li\n0.806543 0.794721 0.772066 Li\n0.501259 0.999456 0.500715 V\n0.251781 0.249473 0.750332 V\n0.001370 0.499476 0.000869 V\n0.752009 0.749368 0.250312 V\n0.658156 0.197235 0.052610 P\n0.158171 0.697203 0.552596 P\n0.342778 0.802475 0.947577 P\n0.842765 0.302514 0.447558 P\n0.855459 0.292246 0.093759 O\n0.355444 0.792242 0.593714 O\n0.317941 0.482916 0.630376 O\n0.817973 0.982909 0.130337 O\n0.166265 0.693619 0.903378 O\n0.666296 0.193632 0.403382 O\n0.687441 0.521720 0.381436 O\n0.187453 0.021684 0.881452 O\n0.386738 0.267500 0.094697 O\n0.886756 0.767508 0.594675 O\n0.584406 0.242345 0.895769 O\n0.084496 0.742311 0.395747 O\n0.607407 0.719986 0.902471 O\n0.107463 0.219986 0.402484 O\n0.407849 0.774820 0.102495 O\n0.907830 0.274815 0.602468 O\n0.912162 0.446480 0.804066 F\n0.412190 0.946473 0.304061 F\n0.073030 0.559043 0.191210 F\n0.573003 0.059026 0.691225 F\n",
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{
"id": "mp-774074",
"created_at": "2022-09-04T14:42:08.714027Z",
"structure_string": "Na4 Sb8 O22\n1.0\n3.822496 9.874896 0.000000\n-3.822496 9.874896 0.000000\n0.000000 0.673496 7.237216\nNa Sb O\n4 8 22\ndirect\n0.990700 0.958059 0.780641 Na\n0.266400 0.261941 0.563392 Na\n0.738059 0.733600 0.436608 Na\n0.041941 0.009300 0.219359 Na\n0.427322 0.424194 0.113743 Sb\n0.431452 0.429529 0.592942 Sb\n0.587765 0.067640 0.931454 Sb\n0.070393 0.584558 0.932086 Sb\n0.415442 0.929607 0.067914 Sb\n0.932360 0.412235 0.068546 Sb\n0.570471 0.568548 0.407058 Sb\n0.575806 0.572678 0.886257 Sb\n0.479736 0.477046 0.840337 O\n0.672757 0.156645 0.062118 O\n0.159569 0.670568 0.061634 O\n0.381876 0.382059 0.364842 O\n0.562815 0.175631 0.680627 O\n0.176801 0.564679 0.682090 O\n0.335481 0.333053 0.009267 O\n0.848572 0.845792 0.848354 O\n0.972318 0.558482 0.164053 O\n0.560439 0.970629 0.164055 O\n0.029371 0.439561 0.835945 O\n0.441518 0.027682 0.835947 O\n0.154208 0.151428 0.151646 O\n0.666947 0.664519 0.990733 O\n0.435321 0.823199 0.317910 O\n0.824369 0.437185 0.319373 O\n0.617941 0.618124 0.635158 O\n0.843355 0.327243 0.937882 O\n0.329432 0.840431 0.938366 O\n0.522954 0.520264 0.159663 O\n0.675178 0.324822 0.500000 O\n0.326093 0.673907 0.500000 O\n",
"nsites": 34,
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"elements": [
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],
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"density": 4.309750744018408,
"density_atomic": 0.06222971566717439,
"volume": 546.3627727602601,
"volume_molar": 9.677275069371117,
"formula_full": "Na4 Sb8 O22",
"formula_reduced": "Na2Sb4O11",
"formula_anonymous": "A2B4C11",
"energy": -211.33387306,
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"updated_at": "2021-11-28T01:35:45.714000Z",
"spacegroup": 5
},
{
"id": "mp-758804",
"created_at": "2022-09-04T14:42:18.172557Z",
"structure_string": "V2 O1 F5\n1.0\n2.588238 1.256851 -4.245321\n-2.590123 4.680852 -0.043842\n2.618581 -1.274983 4.221276\nV O F\n2 1 5\ndirect\n0.681253 0.988074 0.327018 V\n0.154380 0.461272 0.325819 V\n0.978556 0.224446 0.387420 O\n0.316130 0.723967 0.223656 F\n0.400172 0.217033 0.207038 F\n0.511603 0.717099 0.816754 F\n0.915232 0.731507 0.428968 F\n0.803827 0.231837 0.816807 F\n",
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"elements": [
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],
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"density_atomic": 0.07796471955988855,
"volume": 102.61051466817378,
"volume_molar": 7.72418703484734,
"formula_full": "V2 O1 F5",
"formula_reduced": "V2OF5",
"formula_anonymous": "AB2C5",
"energy": -56.80100924,
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"spacegroup": 5
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{
"id": "mp-656097",
"created_at": "2022-09-04T14:42:08.765061Z",
"structure_string": "Ca2 N12\n1.0\n0.000000 5.569997 5.766863\n2.992967 0.000000 5.766863\n2.992967 5.569997 0.000000\nCa N\n2 12\ndirect\n0.382151 0.364759 0.370332 Ca\n0.623782 0.618010 0.628347 Ca\n0.771771 0.222140 0.339812 N\n0.160330 0.343389 0.227002 N\n0.247172 0.253121 0.008663 N\n0.999285 0.004631 0.254063 N\n0.752319 0.741807 0.005967 N\n0.009641 0.992319 0.747379 N\n0.781155 0.212017 0.835298 N\n0.671934 0.834876 0.214034 N\n0.830727 0.661952 0.787227 N\n0.211668 0.787367 0.663716 N\n0.221439 0.771307 0.163233 N\n0.344759 0.158989 0.769237 N\n",
"nsites": 14,
"nelements": 2,
"elements": [
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],
"chemical_system": "Ca-N",
"density": 2.1438186377455075,
"density_atomic": 0.07281175785189853,
"volume": 192.2766379089,
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"formula_full": "Ca2 N12",
"formula_reduced": "CaN6",
"formula_anonymous": "AB6",
"energy": -109.41971936,
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"updated_at": "2021-11-28T01:35:36.189000Z",
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},
{
"id": "mp-758711",
"created_at": "2022-09-04T14:42:08.854878Z",
"structure_string": "V6 O11 F1\n1.0\n3.315802 4.397123 0.000000\n-3.315802 4.397123 0.000000\n0.000000 2.757848 6.567752\nV O F\n6 11 1\ndirect\n0.327765 0.672235 0.000000 V\n0.017306 0.317377 0.828483 V\n0.305270 0.694730 0.500000 V\n0.030332 0.330045 0.317926 V\n0.669955 0.969668 0.682074 V\n0.682623 0.982694 0.171517 V\n0.301235 0.044003 0.829149 O\n0.894102 0.235618 0.128958 O\n0.237985 0.572872 0.789696 O\n0.556939 0.901538 0.470729 O\n0.764382 0.105898 0.871042 O\n0.427128 0.762015 0.210304 O\n0.098462 0.443061 0.529271 O\n0.358337 0.288228 0.173767 O\n0.711772 0.641663 0.826233 O\n0.021819 0.978181 0.500000 O\n0.955997 0.698765 0.170851 O\n0.638587 0.361413 0.500000 F\n",
"nsites": 18,
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"elements": [
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],
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"formula_full": "V6 O11 F1",
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"formula_anonymous": "AB6C11",
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"updated_at": "2021-11-28T01:35:31.099000Z",
"spacegroup": 5
},
{
"id": "mp-1221181",
"created_at": "2022-09-04T14:42:09.372996Z",
"structure_string": "Na4 Eu1 Si2 Se6\n1.0\n6.170981 3.576425 0.000000\n-6.170981 3.576425 0.000000\n0.000000 2.396297 7.643989\nNa Eu Si Se\n4 1 2 6\ndirect\n0.826914 0.173086 0.000000 Na\n0.173012 0.826988 0.000000 Na\n0.500087 0.499913 0.000000 Na\n0.665914 0.334086 0.500000 Na\n0.334035 0.665965 0.500000 Eu\n0.049779 0.049881 0.346027 Si\n0.950119 0.950221 0.653973 Si\n0.773612 0.774480 0.254888 Se\n0.225520 0.226388 0.745112 Se\n0.082058 0.389860 0.254211 Se\n0.388802 0.079992 0.253781 Se\n0.920008 0.611198 0.746219 Se\n0.610140 0.917942 0.745789 Se\n",
"nsites": 13,
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"elements": [
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],
"chemical_system": "Eu-Na-Se-Si",
"density": 3.8085072980808543,
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"volume": 337.4064499109615,
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"formula_full": "Na4 Eu1 Si2 Se6",
"formula_reduced": "Na4Eu(SiSe3)2",
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"energy": -64.20709603,
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"spacegroup": 5
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{
"id": "mp-1178537",
"created_at": "2022-09-04T14:42:11.387016Z",
"structure_string": "Co6 C6 O21\n1.0\n4.166398 7.289878 0.000000\n-4.166398 7.289878 0.000000\n0.000000 0.383559 8.220044\nCo C O\n6 6 21\ndirect\n0.000903 0.998446 0.716217 Co\n0.001554 0.999097 0.283783 Co\n0.339971 0.335429 0.170566 Co\n0.329677 0.335992 0.737335 Co\n0.664571 0.660029 0.829434 Co\n0.664008 0.670323 0.262665 Co\n0.659709 0.998365 0.732041 C\n0.999415 0.334618 0.730146 C\n0.340238 0.666598 0.731558 C\n0.001635 0.340291 0.267959 C\n0.665382 0.000585 0.269854 C\n0.333402 0.659762 0.268442 C\n0.004037 0.995963 0.500000 O\n0.763851 0.068434 0.210301 O\n0.572803 0.164264 0.665168 O\n0.487549 0.097008 0.267128 O\n0.333135 0.330318 0.956505 O\n0.166197 0.257326 0.668043 O\n0.420816 0.481614 0.268628 O\n0.068770 0.175411 0.215183 O\n0.931566 0.236149 0.789699 O\n0.093844 0.423894 0.254859 O\n0.257268 0.584851 0.676997 O\n0.168063 0.754436 0.213571 O\n0.835736 0.427197 0.334832 O\n0.902992 0.512451 0.732872 O\n0.669682 0.666865 0.043495 O\n0.742674 0.833803 0.331957 O\n0.518386 0.579184 0.731372 O\n0.824589 0.931230 0.784817 O\n0.576106 0.906156 0.745141 O\n0.415149 0.742732 0.323003 O\n0.245564 0.831937 0.786429 O\n",
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"formula_full": "Co6 C6 O21",
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{
"id": "mp-977569",
"created_at": "2022-09-04T14:42:10.742011Z",
"structure_string": "Na2 H12 C2 N4 Cl2 O4\n1.0\n2.566393 9.320962 0.000000\n-2.566393 9.320962 0.000000\n0.000000 2.180076 6.059433\nNa H C N Cl O\n2 12 2 4 2 4\ndirect\n0.305926 0.690140 0.739886 Na\n0.309860 0.694074 0.260114 Na\n0.789325 0.124263 0.540662 H\n0.701028 0.210982 0.050918 H\n0.641694 0.025746 0.901114 H\n0.082121 0.556953 0.450890 H\n0.636857 0.891082 0.343578 H\n0.967188 0.543649 0.107029 H\n0.456351 0.032812 0.892971 H\n0.108918 0.363143 0.656422 H\n0.443047 0.917879 0.549110 H\n0.974254 0.358306 0.098886 H\n0.789018 0.298972 0.949082 H\n0.875737 0.210675 0.459338 H\n0.365173 0.310222 0.666729 C\n0.689778 0.634827 0.333271 C\n0.493125 0.111380 0.835895 N\n0.162025 0.425841 0.591797 N\n0.574159 0.837975 0.408203 N\n0.888620 0.506875 0.164105 N\n0.960797 0.803116 0.113220 Cl\n0.196884 0.039203 0.886780 Cl\n0.624680 0.375320 0.000000 O\n0.957594 0.042406 0.500000 O\n0.431501 0.388557 0.582239 O\n0.611443 0.568499 0.417761 O\n",
"nsites": 26,
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"formula_full": "Na2 H12 C2 N4 Cl2 O4",
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{
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"structure_string": "Zn2 Si2 As3 P1\n1.0\n5.602021 0.000000 -0.016769\n0.000000 5.620000 0.000000\n2.784788 2.810000 5.453160\nZn Si As P\n2 2 3 1\ndirect\n0.739740 0.239361 0.505785 Zn\n0.010260 0.995146 0.994215 Zn\n0.254757 0.754328 0.505655 Si\n0.495243 0.509983 0.994345 Si\n0.875000 0.390769 0.750000 As\n0.137826 0.125804 0.250120 As\n0.612174 0.625924 0.249880 As\n0.375000 0.858685 0.750000 P\n",
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{
"id": "mp-1572581",
"created_at": "2022-09-04T14:42:10.558596Z",
"structure_string": "Ca12 Co4 O24\n1.0\n-0.017878 6.405131 -0.017793\n0.535302 0.555911 12.684608\n6.393571 0.279037 -0.015199\nCa Co O\n12 4 24\ndirect\n0.747476 0.200169 0.106511 Ca\n0.750187 0.700902 0.101208 Ca\n0.398998 0.048763 0.750581 Ca\n0.393380 0.549897 0.751269 Ca\n0.898794 0.121914 0.606547 Ca\n0.893499 0.627746 0.600613 Ca\n0.252474 0.299947 0.901426 Ca\n0.251251 0.802524 0.899003 Ca\n0.598885 0.450654 0.247907 Ca\n0.599632 0.947464 0.250252 Ca\n0.109945 0.374961 0.390508 Ca\n0.098780 0.875322 0.401943 Ca\n0.001838 0.499811 0.994651 Co\n0.500966 0.747243 0.496267 Co\n0.002687 0.002559 0.999249 Co\n0.505792 0.250510 0.500643 Co\n0.579049 0.213666 0.786484 O\n0.579853 0.712833 0.785429 O\n0.061020 0.467313 0.727193 O\n0.079932 0.964984 0.722127 O\n0.427145 0.387283 0.574659 O\n0.438671 0.878470 0.581731 O\n0.240730 0.208952 0.565598 O\n0.217870 0.708474 0.568670 O\n0.063759 0.137834 0.931935 O\n0.076880 0.643407 0.926296 O\n0.573122 0.106823 0.423596 O\n0.568741 0.612239 0.435001 O\n0.773536 0.282620 0.439018 O\n0.778280 0.785036 0.420107 O\n0.716439 0.035797 0.920861 O\n0.711412 0.537673 0.919691 O\n0.274939 0.462215 0.068730 O\n0.272113 0.965781 0.077217 O\n0.929140 0.040894 0.282203 O\n0.934585 0.540407 0.259366 O\n0.924411 0.363575 0.072304 O\n0.917837 0.871214 0.059957 O\n0.431749 0.287613 0.226562 O\n0.424201 0.784510 0.226690 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
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"Co",
"O"
],
"chemical_system": "Ca-Co-O",
"density": 3.5172584232674544,
"density_atomic": 0.07697757154805351,
"volume": 519.6318771244928,
"volume_molar": 7.823240768566801,
"formula_full": "Ca12 Co4 O24",
"formula_reduced": "Ca3CoO6",
"formula_anonymous": "AB3C6",
"energy": -263.24348863,
"energy_per_atom": -6.58108721575,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -240.20348863000004,
"band_gap": 0.2128999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9999562,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:39.925000Z",
"spacegroup": 5
},
{
"id": "mp-623837",
"created_at": "2022-09-04T14:42:12.133299Z",
"structure_string": "As2 C6 N6\n1.0\n3.503179 4.686243 0.000000\n-3.503179 4.686243 0.000000\n0.000000 1.785630 8.887269\nAs C N\n2 6 6\ndirect\n0.698787 0.706132 0.259802 As\n0.293868 0.301213 0.740198 As\n0.019181 0.762308 0.251768 C\n0.088403 0.345870 0.933295 C\n0.654130 0.911597 0.066705 C\n0.237692 0.980819 0.748232 C\n0.560024 0.987179 0.369662 C\n0.012821 0.439976 0.630338 C\n0.480107 0.142702 0.444600 N\n0.616733 0.018219 0.948989 N\n0.221009 0.785834 0.753869 N\n0.214166 0.778991 0.246131 N\n0.981781 0.383267 0.051011 N\n0.857298 0.519893 0.555400 N\n",
"nsites": 14,
"nelements": 3,
"elements": [
"As",
"C",
"N"
],
"chemical_system": "As-C-N",
"density": 1.7410477948443435,
"density_atomic": 0.04797804869751881,
"volume": 291.80011234437745,
"volume_molar": 12.55186678801182,
"formula_full": "As2 C6 N6",
"formula_reduced": "As(CN)3",
"formula_anonymous": "AB3C3",
"energy": -107.5563458,
"energy_per_atom": -7.682596128571428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -105.3903458,
"band_gap": 4.728,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001246,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:39.553000Z",
"spacegroup": 5
},
{
"id": "mp-1234098",
"created_at": "2022-09-04T14:42:12.189130Z",
"structure_string": "Ba6 Mg1 Ir6 O18\n1.0\n5.762641 0.027049 -0.120070\n-2.848917 5.009235 -0.120070\n-0.126324 -0.218347 15.163642\nBa Mg Ir O\n6 1 6 18\ndirect\n0.998897 0.001103 0.750000 Ba\n0.012746 0.987254 0.250000 Ba\n0.342704 0.676691 0.897162 Ba\n0.323309 0.657296 0.602838 Ba\n0.708444 0.374871 0.054274 Ba\n0.625129 0.291556 0.445726 Ba\n0.681310 0.318690 0.250000 Mg\n0.032462 0.034752 0.000641 Ir\n0.965248 0.967538 0.499359 Ir\n0.369714 0.695320 0.151849 Ir\n0.304680 0.630286 0.348151 Ir\n0.668818 0.337379 0.842394 Ir\n0.662621 0.331182 0.657606 Ir\n0.073382 0.254621 0.403316 O\n0.745379 0.926619 0.096684 O\n0.859446 0.685885 0.593612 O\n0.314115 0.140555 0.906388 O\n0.246988 0.946978 0.094706 O\n0.053022 0.753012 0.405294 O\n0.817198 0.128543 0.910471 O\n0.871457 0.182802 0.589529 O\n0.571345 0.768408 0.454104 O\n0.231592 0.428655 0.045896 O\n0.327738 0.149242 0.572153 O\n0.850758 0.672262 0.927847 O\n0.514636 0.485364 0.750000 O\n0.490939 0.509061 0.250000 O\n0.516312 0.039181 0.745737 O\n0.960819 0.483688 0.754263 O\n0.489916 0.954045 0.270507 O\n0.045955 0.510084 0.229493 O\n",
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"nelements": 4,
"elements": [
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"Mg",
"Ir",
"O"
],
"chemical_system": "Ba-Ir-Mg-O",
"density": 8.668515906120287,
"density_atomic": 0.07068148398825863,
"volume": 438.58728270546237,
"volume_molar": 8.520110812897444,
"formula_full": "Ba6 Mg1 Ir6 O18",
"formula_reduced": "Ba6Mg(IrO3)6",
"formula_anonymous": "AB6C6D18",
"energy": -214.15294778,
"energy_per_atom": -6.908159605806452,
"energy_above_hull": null,
"is_stable": null,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:37.015000Z",
"spacegroup": 5
}
]
}