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"results": [
{
"id": "mp-778817",
"created_at": "2022-09-04T14:43:53.698580Z",
"structure_string": "Li4 Mn3 Nb3 Te2 O16\n1.0\n3.064426 5.553032 0.000000\n-3.064426 5.553032 0.000000\n0.000000 0.085443 10.546767\nLi Mn Nb Te O\n4 3 3 2 16\ndirect\n0.670156 0.670156 0.097055 Li\n0.999995 0.999995 0.005853 Li\n0.996445 0.996445 0.515270 Li\n0.339303 0.339303 0.595189 Li\n0.338342 0.829879 0.786332 Mn\n0.829879 0.338342 0.786332 Mn\n0.163167 0.163167 0.290111 Mn\n0.819423 0.819423 0.765151 Nb\n0.165917 0.646856 0.279111 Nb\n0.646856 0.165917 0.279111 Nb\n0.640880 0.640880 0.502088 Te\n0.328827 0.328827 0.983739 Te\n0.321493 0.815616 0.410080 O\n0.522319 0.522319 0.639965 O\n0.685597 0.685597 0.893145 O\n0.987535 0.987535 0.698886 O\n0.998477 0.998477 0.188150 O\n0.815616 0.321493 0.410080 O\n0.524411 0.985353 0.666770 O\n0.985353 0.524411 0.666770 O\n0.168432 0.168432 0.906492 O\n0.863057 0.863057 0.393759 O\n0.016225 0.515167 0.180437 O\n0.515167 0.016225 0.180437 O\n0.340372 0.340372 0.400595 O\n0.164177 0.657371 0.897465 O\n0.496376 0.496376 0.176366 O\n0.657371 0.164177 0.897465 O\n",
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"formula_full": "Li4 Mn3 Nb3 Te2 O16",
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"spacegroup": 8
},
{
"id": "mp-1225921",
"created_at": "2022-09-04T14:43:53.730198Z",
"structure_string": "Cu12 Sb3 As1 S16\n1.0\n3.812279 -5.356197 0.000000\n3.812279 5.356197 0.000000\n0.000000 0.000000 15.275522\nCu Sb As S\n12 3 1 16\ndirect\n0.000508 0.999492 0.000000 Cu\n0.499615 0.500384 0.748322 Cu\n0.003115 0.996885 0.500000 Cu\n0.499615 0.500384 0.251678 Cu\n0.999889 0.500225 0.874977 Cu\n0.497254 0.997418 0.623369 Cu\n0.002582 0.502746 0.376631 Cu\n0.499775 0.000111 0.125023 Cu\n0.499775 0.000111 0.874977 Cu\n0.002582 0.502746 0.623369 Cu\n0.497254 0.997418 0.376631 Cu\n0.999889 0.500225 0.125023 Cu\n0.999992 0.000008 0.250342 Sb\n0.500141 0.499859 0.000000 Sb\n0.999992 0.000008 0.749658 Sb\n0.500034 0.499966 0.500000 As\n0.866609 0.133391 0.618099 S\n0.372818 0.627182 0.376013 S\n0.866617 0.133383 0.117856 S\n0.366462 0.633538 0.867086 S\n0.866609 0.133391 0.381901 S\n0.366462 0.633538 0.132914 S\n0.866617 0.133383 0.882144 S\n0.372818 0.627182 0.623987 S\n0.869206 0.601721 0.250520 S\n0.368204 0.101143 0.000000 S\n0.869206 0.601721 0.749480 S\n0.374899 0.123957 0.500000 S\n0.398279 0.130794 0.250520 S\n0.898857 0.631796 0.000000 S\n0.398279 0.130794 0.749480 S\n0.876043 0.625101 0.500000 S\n",
"nsites": 32,
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"elements": [
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],
"chemical_system": "As-Cu-S-Sb",
"density": 4.5671667330968715,
"density_atomic": 0.05129590589563415,
"volume": 623.8314625948258,
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"formula_full": "Cu12 Sb3 As1 S16",
"formula_reduced": "Cu12Sb3AsS16",
"formula_anonymous": "AB3C12D16",
"energy": -147.20247733,
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"spacegroup": 38
},
{
"id": "mp-1216033",
"created_at": "2022-09-04T14:43:54.008772Z",
"structure_string": "Y4 Al4 Fe4\n1.0\n-2.708978 -4.678675 0.000000\n-2.697671 4.672150 0.000000\n0.000000 0.000000 -8.590082\nY Al Fe\n4 4 4\ndirect\n0.664845 0.332395 0.564745 Y\n0.326159 0.663064 0.448473 Y\n0.326159 0.663064 0.051527 Y\n0.664845 0.332395 0.935255 Y\n0.673027 0.836515 0.750000 Al\n0.836873 0.674584 0.250000 Al\n0.836827 0.162221 0.250000 Al\n0.327932 0.163934 0.250000 Al\n0.015050 0.007629 0.512583 Fe\n0.015050 0.007629 0.987417 Fe\n0.156640 0.322734 0.750000 Fe\n0.156591 0.833838 0.750000 Fe\n",
"nsites": 12,
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"chemical_system": "Al-Fe-Y",
"density": 5.253110227257869,
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"volume": 217.14247593063794,
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"formula_full": "Y4 Al4 Fe4",
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"formula_anonymous": "ABC",
"energy": -78.20814418,
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"energy_uncorrected": -78.20814418,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:36:32.069000Z",
"spacegroup": 38
},
{
"id": "mp-1177007",
"created_at": "2022-09-04T14:43:54.017164Z",
"structure_string": "Li12 Mn6 V2 P12 O48\n1.0\n8.757801 0.000000 0.000000\n0.000000 8.704876 0.000000\n0.000000 0.272849 12.307313\nLi Mn V P O\n12 6 2 12 48\ndirect\n0.080542 0.325705 0.053635 Li\n0.694326 0.323824 0.991513 Li\n0.772163 0.458101 0.568858 Li\n0.272163 0.541899 0.431142 Li\n0.194326 0.676176 0.008487 Li\n0.580542 0.674295 0.946365 Li\n0.415031 0.827560 0.551114 Li\n0.805271 0.831353 0.484205 Li\n0.718817 0.959033 0.074903 Li\n0.218817 0.040967 0.925097 Li\n0.305271 0.168647 0.515795 Li\n0.915031 0.172440 0.448886 Li\n0.458087 0.494436 0.641128 Mn\n0.958087 0.505564 0.358872 Mn\n0.040472 0.996109 0.141439 Mn\n0.540472 0.003891 0.858561 Mn\n0.963554 0.998169 0.646652 Mn\n0.463554 0.001831 0.353348 Mn\n0.530297 0.495381 0.143848 V\n0.030297 0.504619 0.856152 V\n0.252494 0.287954 0.259967 P\n0.379720 0.352402 0.901182 P\n0.097222 0.349612 0.603406 P\n0.597222 0.650388 0.396594 P\n0.879720 0.647598 0.098818 P\n0.752494 0.712046 0.740033 P\n0.247822 0.789192 0.753388 P\n0.118043 0.855149 0.392219 P\n0.401605 0.851753 0.094108 P\n0.901605 0.148247 0.905892 P\n0.618043 0.144851 0.607781 P\n0.747822 0.210808 0.246612 P\n0.863877 0.293494 0.318544 O\n0.897143 0.330481 0.901400 O\n0.678578 0.323116 0.157040 O\n0.597181 0.317008 0.579593 O\n0.381445 0.359817 0.183175 O\n0.209149 0.398380 0.931732 O\n0.408276 0.392258 0.783523 O\n0.970436 0.392691 0.521104 O\n0.255372 0.401207 0.561170 O\n0.180582 0.422206 0.317665 O\n0.057468 0.417820 0.715439 O\n0.497412 0.442372 0.974595 O\n0.997412 0.557628 0.025405 O\n0.557468 0.582180 0.284561 O\n0.680582 0.577794 0.682335 O\n0.755372 0.598793 0.438830 O\n0.908276 0.607742 0.216477 O\n0.709149 0.601620 0.068268 O\n0.470436 0.607309 0.478896 O\n0.881445 0.640183 0.816825 O\n0.178578 0.676884 0.842960 O\n0.397143 0.669519 0.098600 O\n0.097181 0.682992 0.420407 O\n0.363877 0.706506 0.681456 O\n0.644597 0.793058 0.818159 O\n0.897182 0.820781 0.072825 O\n0.608416 0.830326 0.392107 O\n0.822665 0.821170 0.652583 O\n0.125354 0.852141 0.673881 O\n0.524848 0.888300 0.004291 O\n0.286278 0.896636 0.427920 O\n0.104594 0.881612 0.267942 O\n0.240109 0.896591 0.054193 O\n0.322578 0.920632 0.816035 O\n0.453373 0.923822 0.197944 O\n0.997625 0.950645 0.453576 O\n0.497625 0.049355 0.546424 O\n0.953373 0.076178 0.802056 O\n0.822578 0.079368 0.183965 O\n0.740109 0.103409 0.945807 O\n0.024848 0.111700 0.995709 O\n0.604594 0.118388 0.732058 O\n0.786278 0.103364 0.572080 O\n0.625354 0.147859 0.326119 O\n0.397182 0.179219 0.927175 O\n0.322665 0.178830 0.347417 O\n0.108416 0.169674 0.607893 O\n0.144597 0.206942 0.181841 O\n",
"nsites": 80,
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"elements": [
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"Mn",
"V",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P-V",
"density": 2.928089588577074,
"density_atomic": 0.0852646629373467,
"volume": 938.2550431095326,
"volume_molar": 7.062879922981843,
"formula_full": "Li12 Mn6 V2 P12 O48",
"formula_reduced": "Li6Mn3V(PO4)6",
"formula_anonymous": "AB3C6D6E24",
"energy": -606.39870534,
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"spacegroup": 4
},
{
"id": "mp-1187671",
"created_at": "2022-09-04T14:43:54.022798Z",
"structure_string": "Ti6 Ni2\n1.0\n2.723006 -4.716385 0.000000\n2.723006 4.716385 0.000000\n0.000000 0.000000 4.624934\nTi Ni\n6 2\ndirect\n0.173038 0.346076 0.250000 Ti\n0.826962 0.173038 0.750000 Ti\n0.346076 0.173038 0.750000 Ti\n0.826962 0.653924 0.750000 Ti\n0.173038 0.826962 0.250000 Ti\n0.653924 0.826962 0.250000 Ti\n0.666667 0.333333 0.250000 Ni\n0.333333 0.666667 0.750000 Ni\n",
"nsites": 8,
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"elements": [
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],
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"volume": 118.79369280082324,
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"formula_full": "Ti6 Ni2",
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},
{
"id": "mp-865010",
"created_at": "2022-09-04T14:43:54.026751Z",
"structure_string": "Hf1 Ga1 Ru2\n1.0\n0.000000 3.141911 3.141911\n3.141911 0.000000 3.141911\n3.141911 3.141911 0.000000\nHf Ga Ru\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Hf\n0.500000 0.500000 0.500000 Ga\n0.250000 0.250000 0.250000 Ru\n0.750000 0.750000 0.750000 Ru\n",
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"elements": [
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],
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"density": 12.05564707542566,
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"formula_full": "Hf1 Ga1 Ru2",
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{
"id": "mp-1175886",
"created_at": "2022-09-04T14:43:54.047868Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n4.846482 -0.108225 1.866206\n2.104349 9.807242 -2.311468\n-0.202980 -0.133880 5.917097\nLi Mn Co O\n9 2 5 16\ndirect\n0.504874 0.120625 0.931776 Li\n0.499654 0.369815 0.312193 Li\n0.500142 0.629751 0.695601 Li\n0.495484 0.877741 0.072918 Li\n0.501988 0.122488 0.440912 Li\n0.495339 0.373617 0.805319 Li\n0.502185 0.629565 0.186767 Li\n0.496896 0.877437 0.555039 Li\n0.001181 0.998847 0.499989 Li\n0.998407 0.998648 0.004233 Mn\n0.996811 0.500846 0.247766 Mn\n0.994832 0.249869 0.372271 Co\n0.002357 0.499589 0.746446 Co\n0.005767 0.753847 0.136741 Co\n0.000054 0.241133 0.856823 Co\n0.001939 0.751952 0.622745 Co\n0.238190 0.067273 0.742893 O\n0.219583 0.318273 0.107624 O\n0.209915 0.560565 0.462797 O\n0.235193 0.819008 0.874058 O\n0.210060 0.069554 0.213961 O\n0.232302 0.324317 0.605390 O\n0.231772 0.567406 0.987966 O\n0.231142 0.807397 0.363099 O\n0.758123 0.175506 0.140113 O\n0.767589 0.434760 0.509441 O\n0.785902 0.678507 0.879979 O\n0.769062 0.928944 0.260918 O\n0.772035 0.199240 0.651290 O\n0.786572 0.440751 0.033042 O\n0.766308 0.681083 0.385599 O\n0.788341 0.931647 0.794292 O\n",
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"formula_full": "Li9 Mn2 Co5 O16",
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{
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"structure_string": "Na1 La1 Hf1 Ti1 O6\n1.0\n0.000000 -4.005146 -4.005146\n4.005146 0.000000 -4.005146\n4.005146 -4.005146 0.000000\nNa La Hf Ti O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 La\n0.000000 0.000000 0.000000 Hf\n0.500000 0.500000 0.500000 Ti\n0.743847 0.256153 0.256153 O\n0.256153 0.743847 0.743847 O\n0.743847 0.256153 0.743847 O\n0.256153 0.743847 0.256153 O\n0.743847 0.743847 0.256153 O\n0.256153 0.256153 0.743847 O\n",
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"formula_full": "Na1 La1 Hf1 Ti1 O6",
"formula_reduced": "NaLaHfTiO6",
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{
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"structure_string": "Nb2 Re1 Tc1\n1.0\n0.000000 3.203728 3.203728\n3.203728 0.000000 3.203728\n3.203728 3.203728 0.000000\nNb Re Tc\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Nb\n0.750000 0.750000 0.750000 Nb\n0.500000 0.500000 0.500000 Re\n0.000000 0.000000 0.000000 Tc\n",
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{
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"structure_string": "Sm1 Ga3 Ni1\n1.0\n-2.049280 2.049280 5.306912\n2.049280 -2.049280 5.306912\n2.049280 2.049280 -5.306912\nSm Ga Ni\n1 3 1\ndirect\n0.000000 0.000000 0.000000 Sm\n0.617393 0.617393 0.000000 Ga\n0.382607 0.382607 0.000000 Ga\n0.750000 0.250000 0.500000 Ga\n0.250000 0.750000 0.500000 Ni\n",
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"nelements": 3,
"elements": [
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"Ga",
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],
"chemical_system": "Ga-Ni-Sm",
"density": 7.7902591798431065,
"density_atomic": 0.05608742783039578,
"volume": 89.14653770751671,
"volume_molar": 10.73705996682627,
"formula_full": "Sm1 Ga3 Ni1",
"formula_reduced": "SmGa3Ni",
"formula_anonymous": "ABC3",
"energy": -22.24434461,
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"formation_energy": null,
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"energy_uncorrected": -22.24434461,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 1e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:11.652000Z",
"spacegroup": 119
},
{
"id": "mp-1099107",
"created_at": "2022-09-04T14:43:53.715355Z",
"structure_string": "Sr1 Mg6 Al1\n1.0\n3.278688 -6.006843 0.000000\n3.278688 6.006843 0.000000\n0.000000 0.000000 5.171921\nSr Mg Al\n1 6 1\ndirect\n0.330042 0.669958 0.500000 Sr\n0.325168 0.164766 0.500000 Mg\n0.835234 0.674832 0.500000 Mg\n0.148498 0.310795 0.000000 Mg\n0.689205 0.851502 0.000000 Mg\n0.673094 0.326906 0.000000 Mg\n0.156516 0.843484 0.000000 Mg\n0.842247 0.157753 0.500000 Al\n",
"nsites": 8,
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"elements": [
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"Mg",
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],
"chemical_system": "Al-Mg-Sr",
"density": 2.122826125561859,
"density_atomic": 0.039270075537792215,
"volume": 203.7174589160407,
"volume_molar": 15.335190160773926,
"formula_full": "Sr1 Mg6 Al1",
"formula_reduced": "SrMg6Al",
"formula_anonymous": "ABC6",
"energy": -14.58247879,
"energy_per_atom": -1.82280984875,
"energy_above_hull": null,
"is_stable": null,
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"updated_at": "2021-11-28T01:36:10.139000Z",
"spacegroup": 38
},
{
"id": "mp-1207428",
"created_at": "2022-09-04T14:43:53.727557Z",
"structure_string": "Zr4 Ni4 As4\n1.0\n3.901669 0.000000 0.000000\n0.000000 6.495929 0.000000\n0.000000 0.000000 7.337341\nZr Ni As\n4 4 4\ndirect\n0.250000 0.487176 0.188734 Zr\n0.750000 0.512824 0.811266 Zr\n0.750000 0.012824 0.688734 Zr\n0.250000 0.987176 0.311266 Zr\n0.250000 0.834353 0.925242 Ni\n0.750000 0.165647 0.074758 Ni\n0.750000 0.665647 0.425242 Ni\n0.250000 0.334353 0.574758 Ni\n0.250000 0.716967 0.604450 As\n0.750000 0.283033 0.395550 As\n0.750000 0.783033 0.104450 As\n0.250000 0.216967 0.895550 As\n",
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"nelements": 3,
"elements": [
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"Ni",
"As"
],
"chemical_system": "As-Ni-Zr",
"density": 8.030643337384195,
"density_atomic": 0.06452839310056958,
"volume": 185.9646494109595,
"volume_molar": 9.33254412614041,
"formula_full": "Zr4 Ni4 As4",
"formula_reduced": "ZrNiAs",
"formula_anonymous": "ABC",
"energy": -86.61666766,
"energy_per_atom": -7.218055638333333,
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"total_magnetization": 0.000359,
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"updated_at": "2021-11-28T01:36:26.546000Z",
"spacegroup": 62
}
]
}