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{
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"results": [
{
"id": "mp-15739",
"created_at": "2022-09-04T14:39:46.040206Z",
"structure_string": "Ba4 Zn8 As8 O32\n1.0\n10.199624 0.000000 0.000000\n0.000000 8.965030 0.000000\n0.000000 0.237341 9.584455\nBa Zn As O\n4 8 8 32\ndirect\n0.915934 0.250676 0.608997 Ba\n0.415934 0.749324 0.891003 Ba\n0.084066 0.749324 0.391003 Ba\n0.584066 0.250676 0.108997 Ba\n0.685655 0.579542 0.441726 Zn\n0.185655 0.420458 0.058274 Zn\n0.314345 0.420458 0.558274 Zn\n0.814345 0.579542 0.941726 Zn\n0.923401 0.071986 0.216836 Zn\n0.423401 0.928014 0.283164 Zn\n0.076599 0.928014 0.783164 Zn\n0.576599 0.071986 0.716836 Zn\n0.413388 0.559503 0.258161 As\n0.913388 0.440497 0.241839 As\n0.586612 0.440497 0.741839 As\n0.086612 0.559503 0.758161 As\n0.201196 0.052563 0.068208 As\n0.701196 0.947437 0.431792 As\n0.798804 0.947437 0.931792 As\n0.298804 0.052563 0.568208 As\n0.419885 0.736397 0.182719 O\n0.919885 0.263603 0.317281 O\n0.580115 0.263603 0.817281 O\n0.080115 0.736397 0.682719 O\n0.642915 0.781080 0.496797 O\n0.142915 0.218920 0.003203 O\n0.357085 0.218920 0.503203 O\n0.857085 0.781080 0.996797 O\n0.696843 0.439126 0.606803 O\n0.196843 0.560874 0.893197 O\n0.303157 0.560874 0.393197 O\n0.803157 0.439126 0.106803 O\n0.697630 0.079684 0.559704 O\n0.197630 0.920316 0.940296 O\n0.302370 0.920316 0.440296 O\n0.802370 0.079684 0.059704 O\n0.869149 0.555815 0.376168 O\n0.369149 0.444185 0.123832 O\n0.130851 0.444185 0.623832 O\n0.630851 0.555815 0.876168 O\n0.898904 0.012074 0.797312 O\n0.398904 0.987926 0.702688 O\n0.101096 0.987926 0.202688 O\n0.601096 0.012074 0.297312 O\n0.936618 0.488273 0.807821 O\n0.436618 0.511727 0.692179 O\n0.063382 0.511727 0.192179 O\n0.563382 0.488273 0.307821 O\n0.637770 0.938470 0.876413 O\n0.137770 0.061530 0.623587 O\n0.362230 0.061530 0.123587 O\n0.862230 0.938470 0.376413 O\n",
"nsites": 52,
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"elements": [
"Ba",
"Zn",
"As",
"O"
],
"chemical_system": "As-Ba-O-Zn",
"density": 4.137949588080003,
"density_atomic": 0.05933350602153361,
"volume": 876.4019436358253,
"volume_molar": 10.149645897908707,
"formula_full": "Ba4 Zn8 As8 O32",
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"formula_anonymous": "AB2C2D8",
"energy": -324.38621715,
"energy_per_atom": -6.238196483653846,
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"updated_at": "2021-11-28T01:34:41.029000Z",
"spacegroup": 14
},
{
"id": "mp-1196002",
"created_at": "2022-09-04T14:47:54.914144Z",
"structure_string": "Mg16 Si16 O48\n1.0\n8.940908 0.000000 0.000000\n0.000000 5.263367 0.000000\n0.000000 0.185567 18.622768\nMg Si O\n16 16 48\ndirect\n0.398793 0.750000 0.000000 Mg\n0.601207 0.250000 0.000000 Mg\n0.245330 0.250000 0.000000 Mg\n0.754670 0.750000 0.000000 Mg\n0.901405 0.819263 0.251142 Mg\n0.901405 0.680737 0.748858 Mg\n0.098595 0.180737 0.748858 Mg\n0.098595 0.319263 0.251142 Mg\n0.259957 0.820008 0.249432 Mg\n0.259957 0.679992 0.750568 Mg\n0.740043 0.179992 0.750568 Mg\n0.740043 0.320008 0.249432 Mg\n0.598595 0.250000 0.500000 Mg\n0.401405 0.750000 0.500000 Mg\n0.241456 0.250000 0.500000 Mg\n0.758544 0.750000 0.500000 Mg\n0.912225 0.029757 0.896223 Si\n0.912225 0.470243 0.103777 Si\n0.087775 0.970243 0.103777 Si\n0.087775 0.529757 0.896223 Si\n0.411792 0.090337 0.850815 Si\n0.411792 0.409663 0.149185 Si\n0.588208 0.909663 0.149185 Si\n0.588208 0.590337 0.850815 Si\n0.910433 0.153674 0.398847 Si\n0.910433 0.346326 0.601153 Si\n0.089567 0.846326 0.601153 Si\n0.089567 0.653674 0.398847 Si\n0.588709 0.605557 0.352550 Si\n0.588709 0.894443 0.647450 Si\n0.411291 0.394443 0.647450 Si\n0.411291 0.105557 0.352550 Si\n0.911747 0.023170 0.808340 O\n0.911747 0.476830 0.191660 O\n0.088253 0.976830 0.191660 O\n0.088253 0.523170 0.808340 O\n0.758804 0.068214 0.939185 O\n0.758804 0.431786 0.060815 O\n0.241196 0.931786 0.060815 O\n0.241196 0.568214 0.939185 O\n0.040165 0.236124 0.923933 O\n0.040165 0.263876 0.076067 O\n0.959835 0.763876 0.076067 O\n0.959835 0.736124 0.923933 O\n0.409789 0.081349 0.938901 O\n0.409789 0.418651 0.061099 O\n0.590211 0.918651 0.061099 O\n0.590211 0.581349 0.938901 O\n0.263089 0.997812 0.809266 O\n0.263089 0.502188 0.190734 O\n0.736911 0.002188 0.190734 O\n0.736911 0.497812 0.809266 O\n0.547259 0.888710 0.824085 O\n0.547259 0.611290 0.175915 O\n0.452741 0.111290 0.175915 O\n0.452741 0.388710 0.824085 O\n0.907667 0.150358 0.310962 O\n0.907667 0.349642 0.689038 O\n0.092333 0.849642 0.689038 O\n0.092333 0.650358 0.310962 O\n0.758967 0.068045 0.439742 O\n0.758967 0.431955 0.560258 O\n0.241033 0.931955 0.560258 O\n0.241033 0.568045 0.439742 O\n0.041705 0.944568 0.426245 O\n0.041705 0.555432 0.573755 O\n0.958295 0.055432 0.573755 O\n0.958295 0.444568 0.426245 O\n0.587754 0.593667 0.440315 O\n0.587754 0.906333 0.559685 O\n0.412246 0.406333 0.559685 O\n0.412246 0.093667 0.440315 O\n0.744918 0.638390 0.311657 O\n0.744918 0.861610 0.688343 O\n0.255082 0.361610 0.688343 O\n0.255082 0.138390 0.311657 O\n0.537222 0.316656 0.323155 O\n0.537222 0.183344 0.676845 O\n0.462778 0.683344 0.676845 O\n0.462778 0.816656 0.323155 O\n",
"nsites": 80,
"nelements": 3,
"elements": [
"Mg",
"Si",
"O"
],
"chemical_system": "Mg-O-Si",
"density": 3.0434375746944013,
"density_atomic": 0.09128522172025572,
"volume": 876.3740558702989,
"volume_molar": 6.597059903578805,
"formula_full": "Mg16 Si16 O48",
"formula_reduced": "MgSiO3",
"formula_anonymous": "ABC3",
"energy": -607.53063527,
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"band_gap": 4.5845,
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"total_magnetization": 2.01e-05,
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"updated_at": "2021-11-28T01:39:33.078000Z",
"spacegroup": 13
},
{
"id": "mp-1204262",
"created_at": "2022-09-04T14:47:32.810075Z",
"structure_string": "Na6 Ir2 S4 N4 Cl8 O20\n1.0\n9.676996 0.000000 0.000000\n0.000000 7.327371 0.000000\n0.000000 3.974329 12.359282\nNa Ir S N Cl O\n6 2 4 4 8 20\ndirect\n0.202087 0.045829 0.237916 Na\n0.702087 0.954171 0.262084 Na\n0.797913 0.954171 0.762084 Na\n0.297913 0.045829 0.737916 Na\n0.000000 0.500000 0.500000 Na\n0.500000 0.500000 0.000000 Na\n0.000000 0.000000 0.500000 Ir\n0.500000 0.000000 0.000000 Ir\n0.234265 0.831767 0.520971 S\n0.734265 0.168233 0.979029 S\n0.765735 0.168233 0.479029 S\n0.265735 0.831767 0.020971 S\n0.042279 0.519767 0.876248 N\n0.542279 0.480233 0.623752 N\n0.957721 0.480233 0.123752 N\n0.457721 0.519767 0.376248 N\n0.897325 0.732329 0.620300 Cl\n0.397325 0.267671 0.879700 Cl\n0.102675 0.267671 0.379700 Cl\n0.602675 0.732329 0.120300 Cl\n0.034770 0.130249 0.644017 Cl\n0.534770 0.869751 0.855983 Cl\n0.965230 0.869751 0.355983 Cl\n0.465230 0.130249 0.144017 Cl\n0.298911 0.908765 0.414190 O\n0.798911 0.091235 0.085810 O\n0.701089 0.091235 0.585810 O\n0.201089 0.908765 0.914190 O\n0.301738 0.886741 0.608162 O\n0.801738 0.113259 0.891838 O\n0.698262 0.113259 0.391838 O\n0.198262 0.886741 0.108162 O\n0.199211 0.626681 0.549772 O\n0.699211 0.373319 0.950228 O\n0.800789 0.373319 0.450228 O\n0.300789 0.626681 0.049772 O\n0.450365 0.370436 0.617973 O\n0.950365 0.629564 0.882027 O\n0.549635 0.629564 0.382027 O\n0.049635 0.370436 0.117973 O\n0.552426 0.652890 0.591132 O\n0.052426 0.347110 0.908868 O\n0.447574 0.347110 0.408868 O\n0.947574 0.652890 0.091132 O\n",
"nsites": 44,
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"elements": [
"Na",
"Ir",
"S",
"N",
"Cl",
"O"
],
"chemical_system": "Cl-Ir-N-Na-O-S",
"density": 2.4827236413630698,
"density_atomic": 0.05020774220969539,
"volume": 876.3588654560801,
"volume_molar": 11.994446463750947,
"formula_full": "Na6 Ir2 S4 N4 Cl8 O20",
"formula_reduced": "Na3IrS2N2(Cl2O5)2",
"formula_anonymous": "AB2C2D3E4F10",
"energy": -247.73431474,
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"energy_uncorrected": -229.08231474,
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"updated_at": "2021-11-28T01:38:12.844000Z",
"spacegroup": 14
},
{
"id": "mp-780658",
"created_at": "2022-09-04T14:47:16.285252Z",
"structure_string": "Li2 Mn6 P12 O40\n1.0\n5.156490 -6.900006 0.000000\n5.156490 6.900006 0.000000\n0.000000 0.000000 12.315182\nLi Mn P O\n2 6 12 40\ndirect\n0.104662 0.104662 0.000000 Li\n0.604662 0.604662 0.500000 Li\n0.380109 0.380109 0.000000 Mn\n0.770477 0.323647 0.786884 Mn\n0.323647 0.770477 0.213116 Mn\n0.823647 0.270477 0.286884 Mn\n0.270477 0.823647 0.713116 Mn\n0.880109 0.880109 0.500000 Mn\n0.137801 0.407836 0.696375 P\n0.407836 0.137801 0.303625 P\n0.220684 0.356364 0.218244 P\n0.356364 0.220684 0.781756 P\n0.757979 0.373794 0.053540 P\n0.373794 0.757979 0.946460 P\n0.873794 0.257979 0.553540 P\n0.257979 0.873794 0.446460 P\n0.907836 0.637801 0.196375 P\n0.637801 0.907836 0.803625 P\n0.856364 0.720684 0.718244 P\n0.720684 0.856364 0.281756 P\n0.014160 0.327315 0.779867 O\n0.327315 0.014160 0.220133 O\n0.347961 0.064034 0.724784 O\n0.064034 0.347961 0.275216 O\n0.058719 0.370739 0.576911 O\n0.370739 0.058719 0.423089 O\n0.258120 0.204926 0.889383 O\n0.204926 0.258120 0.110617 O\n0.318931 0.278461 0.305792 O\n0.278461 0.318931 0.694208 O\n0.085568 0.720095 0.201250 O\n0.220095 0.585568 0.701250 O\n0.720095 0.085568 0.798750 O\n0.585568 0.220095 0.298750 O\n0.326838 0.527209 0.192069 O\n0.527209 0.326838 0.807932 O\n0.027209 0.826838 0.692069 O\n0.826838 0.027209 0.307931 O\n0.372228 0.583264 0.929484 O\n0.083264 0.872228 0.429484 O\n0.872228 0.083264 0.570516 O\n0.583264 0.372228 0.070516 O\n0.311558 0.757543 0.368319 O\n0.757543 0.311558 0.631681 O\n0.257543 0.811558 0.868319 O\n0.811558 0.257543 0.131681 O\n0.306310 0.835323 0.558958 O\n0.806310 0.335323 0.941042 O\n0.835323 0.306310 0.441042 O\n0.335323 0.806310 0.058958 O\n0.827315 0.514160 0.279867 O\n0.514160 0.827315 0.720133 O\n0.847961 0.564034 0.775216 O\n0.564034 0.847961 0.224784 O\n0.558719 0.870739 0.923089 O\n0.870739 0.558719 0.076911 O\n0.704926 0.758120 0.389383 O\n0.758120 0.704926 0.610617 O\n0.778461 0.818931 0.805792 O\n0.818931 0.778461 0.194208 O\n",
"nsites": 60,
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"elements": [
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"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 2.567845271006232,
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"volume": 876.3437191076379,
"volume_molar": 8.795775384346827,
"formula_full": "Li2 Mn6 P12 O40",
"formula_reduced": "LiMn3(P3O10)2",
"formula_anonymous": "AB3C6D20",
"energy": -469.67254334,
"energy_per_atom": -7.827875722333333,
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"band_gap": 0.0202,
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"updated_at": "2021-11-28T01:38:05.971000Z",
"spacegroup": 41
},
{
"id": "mp-1247715",
"created_at": "2022-09-04T14:44:05.339356Z",
"structure_string": "Ca16 Mn12 Cr4 O48\n1.0\n0.000001 0.000000 5.339183\n10.831520 0.000000 0.000001\n0.000000 15.152633 0.000000\nCa Mn Cr O\n16 12 4 48\ndirect\n0.991373 0.021171 0.125000 Ca\n0.991507 0.022301 0.625000 Ca\n0.991043 0.522979 0.125000 Ca\n0.991365 0.522198 0.625000 Ca\n0.008688 0.478313 0.375053 Ca\n0.008688 0.478313 0.874947 Ca\n0.008542 0.977634 0.375365 Ca\n0.008542 0.977634 0.874635 Ca\n0.491566 0.228368 0.375506 Ca\n0.491566 0.228368 0.874494 Ca\n0.491197 0.727318 0.374898 Ca\n0.491197 0.727318 0.875102 Ca\n0.508709 0.272423 0.125000 Ca\n0.508550 0.272118 0.625000 Ca\n0.508816 0.771199 0.125000 Ca\n0.508576 0.772361 0.625000 Ca\n0.500235 0.000095 0.500136 Mn\n0.500769 0.500064 0.000141 Mn\n0.500147 0.500044 0.499961 Mn\n0.999490 0.250136 0.500108 Mn\n0.000495 0.749900 0.999984 Mn\n0.000067 0.749957 0.499995 Mn\n0.999490 0.250136 0.749892 Mn\n0.000495 0.749900 0.250016 Mn\n0.000067 0.749957 0.750005 Mn\n0.500235 0.000095 0.749864 Mn\n0.500769 0.500064 0.249859 Mn\n0.500147 0.500044 0.750039 Mn\n0.497612 0.999500 0.999645 Cr\n0.999212 0.250144 0.999958 Cr\n0.999212 0.250144 0.250042 Cr\n0.497612 0.999500 0.250355 Cr\n0.207751 0.104016 0.269596 O\n0.206017 0.103936 0.770485 O\n0.205876 0.603530 0.270267 O\n0.205982 0.603925 0.770158 O\n0.794053 0.396554 0.230003 O\n0.793862 0.396167 0.729789 O\n0.793367 0.895839 0.229595 O\n0.794068 0.896059 0.729909 O\n0.707805 0.145788 0.230107 O\n0.706056 0.146163 0.729844 O\n0.705783 0.646472 0.229781 O\n0.705997 0.646074 0.729814 O\n0.293644 0.354111 0.270244 O\n0.293804 0.353869 0.770331 O\n0.293833 0.853350 0.269836 O\n0.294141 0.853996 0.770328 O\n0.293804 0.353869 0.479668 O\n0.293644 0.354111 0.979755 O\n0.294141 0.853997 0.479671 O\n0.293833 0.853350 0.980163 O\n0.707805 0.145788 0.019892 O\n0.706056 0.146163 0.520155 O\n0.705783 0.646471 0.020218 O\n0.705997 0.646073 0.520185 O\n0.794053 0.396554 0.019996 O\n0.793862 0.396167 0.520210 O\n0.793367 0.895838 0.020404 O\n0.794068 0.896059 0.520090 O\n0.206017 0.103936 0.479514 O\n0.207751 0.104016 0.980403 O\n0.205982 0.603925 0.479841 O\n0.205876 0.603530 0.979732 O\n0.577447 0.009728 0.374830 O\n0.577447 0.009729 0.875170 O\n0.578508 0.509447 0.375044 O\n0.578508 0.509447 0.874956 O\n0.421535 0.490132 0.125000 O\n0.421912 0.490487 0.625000 O\n0.423728 0.990879 0.125000 O\n0.421882 0.990552 0.625000 O\n0.075733 0.240295 0.125000 O\n0.078165 0.240591 0.625000 O\n0.078983 0.740589 0.125000 O\n0.078089 0.740476 0.625000 O\n0.922233 0.259401 0.374890 O\n0.922233 0.259402 0.875110 O\n0.921771 0.759721 0.375030 O\n0.921771 0.759721 0.874970 O\n",
"nsites": 80,
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"elements": [
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"Cr",
"O"
],
"chemical_system": "Ca-Cr-Mn-O",
"density": 4.313768459164353,
"density_atomic": 0.09129304017109134,
"volume": 876.2990020933997,
"volume_molar": 6.5964949230674845,
"formula_full": "Ca16 Mn12 Cr4 O48",
"formula_reduced": "Ca4Mn3CrO12",
"formula_anonymous": "AB3C4D12",
"energy": -620.49156053,
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"updated_at": "2021-11-28T01:36:29.748000Z",
"spacegroup": 6
},
{
"id": "mp-1096213",
"created_at": "2022-09-04T14:39:24.966627Z",
"structure_string": "Sc2 Cu1 Pd1\n1.0\n-4.987671 5.579399 7.872279\n4.987671 -5.579399 7.872279\n4.987671 5.579399 -7.872279\nSc Cu Pd\n2 1 1\ndirect\n0.000000 0.263104 0.263104 Sc\n0.000000 0.736896 0.736896 Sc\n0.000000 0.000000 0.000000 Cu\n0.000000 0.500000 0.500000 Pd\n",
"nsites": 4,
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"Pd"
],
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"formula_full": "Pr16 C16 Cl10",
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"formula_anonymous": "A5B8C8",
"energy": -289.14385925,
"energy_per_atom": -6.884377601190476,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -283.00385925,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008014,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:40.972000Z",
"spacegroup": 14
}
]
}