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{
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"results": [
{
"id": "mp-1279554",
"created_at": "2022-09-04T14:46:30.562648Z",
"structure_string": "Na2 Co4 O6\n1.0\n0.003600 -0.012570 5.223721\n5.134828 2.920140 -0.003631\n-5.128201 2.908674 -0.010630\nNa Co O\n2 4 6\ndirect\n0.997536 0.325734 0.326144 Na\n0.497338 0.674880 0.674604 Na\n0.519345 0.995921 0.334986 Co\n0.013849 0.670991 0.005595 Co\n0.520511 0.335011 0.995414 Co\n0.013833 0.005262 0.670973 Co\n0.463583 0.260611 0.260867 O\n0.958520 0.711448 0.711140 O\n0.391746 0.062966 0.659830 O\n0.876931 0.340074 0.956899 O\n0.392451 0.659727 0.063712 O\n0.876154 0.957375 0.339835 O\n",
"nsites": 12,
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"elements": [
"Na",
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],
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"density": 4.014243296750378,
"density_atomic": 0.07680311414076466,
"volume": 156.2436645212903,
"volume_molar": 7.8410111717119015,
"formula_full": "Na2 Co4 O6",
"formula_reduced": "NaCo2O3",
"formula_anonymous": "AB2C3",
"energy": -77.87307209,
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"updated_at": "2021-11-28T01:37:30.551000Z",
"spacegroup": 8
},
{
"id": "mp-605120",
"created_at": "2022-09-04T14:46:30.567273Z",
"structure_string": "Cu2 H20 S2 O18\n1.0\n6.706248 0.000000 0.000000\n2.083622 6.520493 0.000000\n1.668672 2.282601 11.199966\nCu H S O\n2 20 2 18\ndirect\n0.000000 0.000000 0.000000 Cu\n0.000000 0.500000 0.500000 Cu\n0.431229 0.186125 0.338213 H\n0.434717 0.259047 0.107962 H\n0.156000 0.743249 0.152796 H\n0.844000 0.256751 0.847204 H\n0.568573 0.555279 0.129524 H\n0.589541 0.637910 0.511058 H\n0.904440 0.870589 0.439484 H\n0.583379 0.582520 0.575035 H\n0.565283 0.740953 0.892038 H\n0.952674 0.326341 0.078374 H\n0.887548 0.673440 0.257399 H\n0.047326 0.673659 0.921626 H\n0.112452 0.326560 0.742601 H\n0.431427 0.444721 0.870476 H\n0.410459 0.362090 0.488942 H\n0.568771 0.813875 0.661787 H\n0.416621 0.417480 0.424965 H\n0.798044 0.478502 0.322373 H\n0.201956 0.521498 0.677627 H\n0.095560 0.129411 0.560516 H\n0.620176 0.127321 0.270124 S\n0.379824 0.872679 0.729876 S\n0.479720 0.300227 0.852783 O\n0.782717 0.985990 0.733036 O\n0.010871 0.790722 0.131444 O\n0.167153 0.399349 0.663401 O\n0.762767 0.218946 0.312976 O\n0.468818 0.695684 0.853390 O\n0.405530 0.173859 0.946050 O\n0.950715 0.771042 0.512497 O\n0.217283 0.014010 0.266964 O\n0.275303 0.867210 0.350933 O\n0.531182 0.304316 0.146610 O\n0.237233 0.781054 0.687024 O\n0.049285 0.228958 0.487503 O\n0.594470 0.826141 0.053950 O\n0.724697 0.132790 0.649067 O\n0.832847 0.600651 0.336599 O\n0.989129 0.209278 0.868556 O\n0.520280 0.699773 0.147217 O\n",
"nsites": 42,
"nelements": 4,
"elements": [
"Cu",
"H",
"S",
"O"
],
"chemical_system": "Cu-H-O-S",
"density": 1.6931475192857774,
"density_atomic": 0.08575758517101777,
"volume": 489.7525964174901,
"volume_molar": 7.02228350762285,
"formula_full": "Cu2 H20 S2 O18",
"formula_reduced": "CuH10SO9",
"formula_anonymous": "ABC9D10",
"energy": -196.79803173000005,
"energy_per_atom": -4.685667422142858,
"energy_above_hull": null,
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"energy_uncorrected": -184.43203173,
"band_gap": 0.0091999999999999,
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"is_magnetic": true,
"total_magnetization": 1.1502704,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:31.694000Z",
"spacegroup": 2
},
{
"id": "mp-1046160",
"created_at": "2022-09-04T14:46:30.575554Z",
"structure_string": "Ta8 Zn8 Co4 O32\n1.0\n-5.298952 5.669943 -1.735874\n0.042700 0.000692 10.102295\n5.272842 5.676468 -1.745349\nTa Zn Co O\n8 8 4 32\ndirect\n0.769204 0.227506 0.500391 Ta\n0.268802 0.227665 0.000846 Ta\n0.638328 0.771527 0.404374 Ta\n0.138065 0.771522 0.904490 Ta\n0.231274 0.771168 0.497293 Ta\n0.731137 0.771436 0.997551 Ta\n0.362077 0.227394 0.593720 Ta\n0.861935 0.227100 0.093455 Ta\n0.833122 0.563681 0.602471 Zn\n0.333078 0.563885 0.102480 Zn\n0.071127 0.435836 0.799576 Zn\n0.571241 0.435613 0.299643 Zn\n0.167151 0.434966 0.395756 Zn\n0.667208 0.435190 0.895794 Zn\n0.929127 0.563227 0.198469 Zn\n0.429099 0.563059 0.698543 Zn\n0.444814 0.999568 0.196088 Co\n0.054805 0.999131 0.302409 Co\n0.945431 0.999494 0.694585 Co\n0.554542 0.999392 0.803252 Co\n0.057002 0.137452 0.126685 O\n0.556808 0.136690 0.625603 O\n0.808753 0.861836 0.237934 O\n0.308423 0.861991 0.737575 O\n0.943249 0.862002 0.872174 O\n0.442925 0.861373 0.370746 O\n0.191618 0.136975 0.760571 O\n0.691720 0.136838 0.260173 O\n0.922435 0.115220 0.508837 O\n0.421377 0.114844 0.009961 O\n0.702635 0.883817 0.614063 O\n0.201914 0.882442 0.115001 O\n0.078040 0.883338 0.488604 O\n0.578505 0.884147 0.989089 O\n0.296473 0.116610 0.383570 O\n0.797509 0.115137 0.883643 O\n0.923821 0.353485 0.354483 O\n0.423988 0.353328 0.854289 O\n0.429215 0.645906 0.496451 O\n0.928808 0.645586 0.996184 O\n0.571393 0.353197 0.501860 O\n0.071200 0.353140 0.001646 O\n0.076490 0.645374 0.643859 O\n0.576484 0.645411 0.143662 O\n0.241852 0.385711 0.599496 O\n0.741814 0.385524 0.099367 O\n0.157444 0.612942 0.297952 O\n0.657572 0.613374 0.797878 O\n0.758571 0.613418 0.398798 O\n0.258531 0.613401 0.898816 O\n0.842628 0.385452 0.700373 O\n0.342869 0.385814 0.200264 O\n",
"nsites": 52,
"nelements": 4,
"elements": [
"Ta",
"Zn",
"Co",
"O"
],
"chemical_system": "Co-O-Ta-Zn",
"density": 7.450425936974258,
"density_atomic": 0.08582129201343444,
"volume": 605.910244183459,
"volume_molar": 7.017070727689925,
"formula_full": "Ta8 Zn8 Co4 O32",
"formula_reduced": "Ta2Zn2CoO8",
"formula_anonymous": "AB2C2D8",
"energy": -424.00281121,
"energy_per_atom": -8.153900215576924,
"energy_above_hull": null,
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"energy_uncorrected": -395.46681121,
"band_gap": 2.7667,
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"is_magnetic": true,
"total_magnetization": 6e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:35.483000Z",
"spacegroup": 15
},
{
"id": "mp-1233554",
"created_at": "2022-09-04T14:46:30.589203Z",
"structure_string": "Ca1 Fe8 O8 F8\n1.0\n5.110806 -0.070723 -0.090145\n-0.080680 5.355183 0.078620\n-0.223262 0.221650 11.919315\nCa Fe O F\n1 8 8 8\ndirect\n0.553484 0.022858 0.986997 Ca\n0.046231 0.653412 0.984695 Fe\n0.044558 0.076176 0.248729 Fe\n0.943382 0.929286 0.497199 Fe\n0.084498 0.043676 0.743781 Fe\n0.555080 0.449423 0.146599 Fe\n0.438659 0.571748 0.620655 Fe\n0.492765 0.520548 0.858789 Fe\n0.412052 0.586133 0.374222 Fe\n0.163298 0.844846 0.369275 O\n0.188376 0.833841 0.620000 O\n0.237621 0.837056 0.868983 O\n0.297168 0.354615 0.255783 O\n0.317957 0.332677 0.737662 O\n0.673563 0.623640 0.006834 O\n0.656223 0.687015 0.495142 O\n0.777463 0.180406 0.140811 O\n0.214891 0.854842 0.124779 F\n0.271173 0.336874 0.019732 F\n0.271392 0.367161 0.496878 F\n0.681966 0.690547 0.256678 F\n0.705308 0.702013 0.734413 F\n0.817837 0.173738 0.376557 F\n0.830927 0.155585 0.617125 F\n0.824128 0.185773 0.855182 F\n",
"nsites": 25,
"nelements": 4,
"elements": [
"Ca",
"Fe",
"O",
"F"
],
"chemical_system": "Ca-F-Fe-O",
"density": 3.9063998253814805,
"density_atomic": 0.07669621477221772,
"volume": 325.96132774281256,
"volume_molar": 7.851939991934842,
"formula_full": "Ca1 Fe8 O8 F8",
"formula_reduced": "CaFe8(OF)8",
"formula_anonymous": "AB8C8D8",
"energy": -177.35969325000002,
"energy_per_atom": -7.094387730000001,
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"energy_uncorrected": -150.11969325,
"band_gap": 1.7675999999999998,
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"updated_at": "2021-11-28T01:37:42.262000Z",
"spacegroup": 1
},
{
"id": "mp-1299481",
"created_at": "2022-09-04T14:46:30.685826Z",
"structure_string": "Sr2 La4 Co6 O18\n1.0\n3.894556 0.002476 3.884829\n-7.784722 0.004372 3.880320\n0.002808 -7.716629 3.876932\nSr La Co O\n2 4 6 18\ndirect\n0.666328 0.581762 0.247948 Sr\n0.666752 0.082076 0.751001 Sr\n0.327158 0.412510 0.755155 La\n0.335957 0.922785 0.247324 La\n0.003046 0.249814 0.250826 La\n0.996718 0.747943 0.754284 La\n0.664563 0.831437 0.500875 Co\n0.667331 0.333265 0.999940 Co\n0.331710 0.665760 0.001706 Co\n0.333865 0.166552 0.501167 Co\n0.998106 0.498220 0.500614 Co\n0.000012 0.999545 0.999523 Co\n0.669039 0.834545 0.996750 O\n0.666634 0.333675 0.500387 O\n0.166879 0.579549 0.246270 O\n0.167897 0.085256 0.751921 O\n0.167442 0.834909 0.997069 O\n0.173143 0.331249 0.500834 O\n0.332167 0.170550 0.005402 O\n0.321140 0.669725 0.501568 O\n0.000443 0.494412 0.995161 O\n0.013112 0.001826 0.495201 O\n0.488006 0.737127 0.755973 O\n0.495249 0.243488 0.248343 O\n0.837579 0.422383 0.752695 O\n0.840836 0.930453 0.243733 O\n0.498550 0.493783 0.994982 O\n0.494927 0.000258 0.495694 O\n0.836490 0.172086 0.003951 O\n0.838924 0.673059 0.503702 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
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"La",
"Co",
"O"
],
"chemical_system": "Co-La-O-Sr",
"density": 6.50914161324821,
"density_atomic": 0.08568390810953008,
"volume": 350.12408586278394,
"volume_molar": 7.02832176177337,
"formula_full": "Sr2 La4 Co6 O18",
"formula_reduced": "SrLa2(CoO3)3",
"formula_anonymous": "AB2C3D9",
"energy": -226.26038839,
"energy_per_atom": -7.542012946333333,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:37:42.883000Z",
"spacegroup": 12
},
{
"id": "mp-1178861",
"created_at": "2022-09-04T14:46:30.811515Z",
"structure_string": "Zn12 P8 H28 O48\n1.0\n5.229740 0.000000 0.000000\n0.000000 10.669554 0.000000\n0.000000 0.000000 18.651182\nZn P H O\n12 8 28 48\ndirect\n0.044788 0.854857 0.998742 Zn\n0.955212 0.354857 0.501258 Zn\n0.455212 0.145143 0.498742 Zn\n0.544788 0.645143 0.001258 Zn\n0.462431 0.144382 0.000258 Zn\n0.537569 0.644382 0.499742 Zn\n0.037569 0.855618 0.500258 Zn\n0.962431 0.355618 0.999742 Zn\n0.829741 0.232559 0.750878 Zn\n0.170259 0.732559 0.749122 Zn\n0.670259 0.767441 0.250878 Zn\n0.329741 0.267441 0.249122 Zn\n0.981272 0.103736 0.905713 P\n0.018728 0.603736 0.594287 P\n0.518728 0.896264 0.405713 P\n0.481272 0.396264 0.094287 P\n0.528375 0.897276 0.093986 P\n0.471625 0.397276 0.406014 P\n0.971625 0.102724 0.593986 P\n0.028375 0.602724 0.906014 P\n0.531447 0.026465 0.752543 H\n0.468553 0.526465 0.747457 H\n0.968553 0.973535 0.252543 H\n0.031447 0.473535 0.247457 H\n0.262580 0.361996 0.749716 H\n0.737420 0.861996 0.750284 H\n0.237420 0.638004 0.249716 H\n0.762580 0.138004 0.250284 H\n0.047342 0.470477 0.749880 H\n0.952658 0.970477 0.750120 H\n0.452658 0.529523 0.249880 H\n0.547342 0.029523 0.250120 H\n0.708261 0.396407 0.643159 H\n0.291739 0.896407 0.856841 H\n0.791739 0.603593 0.143159 H\n0.208261 0.103593 0.356841 H\n0.793094 0.602538 0.356736 H\n0.206906 0.102538 0.143264 H\n0.706906 0.397462 0.856736 H\n0.293094 0.897462 0.643264 H\n0.562478 0.267291 0.638659 H\n0.437522 0.767291 0.861341 H\n0.937522 0.732709 0.138659 H\n0.062478 0.232709 0.361341 H\n0.933546 0.732970 0.361798 H\n0.066454 0.232970 0.138202 H\n0.566454 0.267030 0.861798 H\n0.433546 0.767030 0.638202 H\n0.097827 0.972549 0.921524 O\n0.902173 0.472549 0.578476 O\n0.402173 0.027451 0.421524 O\n0.597827 0.527451 0.078476 O\n0.408420 0.027725 0.078402 O\n0.591580 0.527725 0.421598 O\n0.091580 0.972275 0.578402 O\n0.908420 0.472275 0.921598 O\n0.881494 0.698306 0.957554 O\n0.118506 0.198306 0.542446 O\n0.618506 0.301694 0.457554 O\n0.381494 0.801694 0.042446 O\n0.622391 0.302205 0.040686 O\n0.377609 0.802205 0.459314 O\n0.877609 0.697795 0.540686 O\n0.122391 0.197795 0.959314 O\n0.816038 0.889137 0.077085 O\n0.183962 0.389137 0.422915 O\n0.683962 0.110863 0.577085 O\n0.316038 0.610863 0.922915 O\n0.691037 0.112356 0.920635 O\n0.308963 0.612356 0.579365 O\n0.808963 0.887644 0.420635 O\n0.191037 0.387644 0.079365 O\n0.036339 0.136197 0.827360 O\n0.963661 0.636197 0.672640 O\n0.463661 0.863803 0.327360 O\n0.536339 0.363803 0.172640 O\n0.482793 0.865777 0.173058 O\n0.517207 0.365777 0.326942 O\n0.017207 0.134223 0.673058 O\n0.982793 0.634223 0.826942 O\n0.527490 0.117462 0.747613 O\n0.472510 0.617462 0.752387 O\n0.972510 0.882538 0.247613 O\n0.027490 0.382538 0.252387 O\n0.080110 0.379947 0.749984 O\n0.919890 0.879947 0.750016 O\n0.419890 0.620053 0.249984 O\n0.580110 0.120053 0.250016 O\n0.601695 0.336860 0.671402 O\n0.398305 0.836860 0.828598 O\n0.898305 0.663140 0.171402 O\n0.101695 0.163140 0.328598 O\n0.896287 0.663650 0.328713 O\n0.103713 0.163650 0.171287 O\n0.603713 0.336350 0.828713 O\n0.396287 0.836350 0.671287 O\n",
"nsites": 96,
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"elements": [
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"P",
"H",
"O"
],
"chemical_system": "H-O-P-Zn",
"density": 2.9181280322269427,
"density_atomic": 0.092244081132972,
"volume": 1040.7171801257768,
"volume_molar": 6.528484739653858,
"formula_full": "Zn12 P8 H28 O48",
"formula_reduced": "Zn3P2H7O12",
"formula_anonymous": "A2B3C7D12",
"energy": -559.72731367,
"energy_per_atom": -5.830492850729166,
"energy_above_hull": null,
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"energy_uncorrected": -526.75131367,
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"updated_at": "2021-11-28T01:37:32.988000Z",
"spacegroup": 19
},
{
"id": "mp-756025",
"created_at": "2022-09-04T14:46:30.560687Z",
"structure_string": "Li4 Ti3 Nb3 V2 O16\n1.0\n3.006619 5.275274 0.000000\n-3.006619 5.275274 0.000000\n0.000000 0.059033 10.020023\nLi Ti Nb V O\n4 3 3 2 16\ndirect\n0.668081 0.668081 0.898890 Li\n0.007136 0.007136 0.996322 Li\n0.004162 0.004162 0.497658 Li\n0.331640 0.331640 0.388678 Li\n0.832038 0.336044 0.216165 Ti\n0.336044 0.832038 0.216165 Ti\n0.162832 0.162832 0.718241 Ti\n0.831307 0.831307 0.213817 Nb\n0.644157 0.188192 0.711474 Nb\n0.188192 0.644157 0.711474 Nb\n0.669158 0.669158 0.483938 V\n0.332395 0.332395 0.990450 V\n0.841757 0.319199 0.606271 O\n0.518646 0.518646 0.328167 O\n0.664574 0.664574 0.106033 O\n0.002119 0.002119 0.316625 O\n0.004168 0.004168 0.814737 O\n0.319199 0.841757 0.606271 O\n0.966242 0.511934 0.331420 O\n0.511934 0.966242 0.331420 O\n0.156250 0.156250 0.109434 O\n0.843212 0.843212 0.599982 O\n0.479118 0.038406 0.830385 O\n0.038406 0.479118 0.830385 O\n0.314898 0.314898 0.595037 O\n0.685112 0.159671 0.104591 O\n0.488432 0.488432 0.848975 O\n0.159671 0.685112 0.104591 O\n",
"nsites": 28,
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"elements": [
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"Nb",
"V",
"O"
],
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"density": 4.221001456314195,
"density_atomic": 0.08809188388197452,
"volume": 317.84993992766,
"volume_molar": 6.836203852863973,
"formula_full": "Li4 Ti3 Nb3 V2 O16",
"formula_reduced": "Li4Ti3Nb3V2O16",
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