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{
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"results": [
{
"id": "mp-14433",
"created_at": "2022-09-04T14:40:23.636862Z",
"structure_string": "Na2 Ge4 N6\n1.0\n2.922609 -4.978117 0.000000\n2.922609 4.978117 0.000000\n0.000000 0.000000 5.186497\nNa Ge N\n2 4 6\ndirect\n0.338692 0.338692 0.504713 Na\n0.661308 0.661308 0.004713 Na\n0.988317 0.324128 0.975537 Ge\n0.011683 0.675872 0.475537 Ge\n0.675872 0.011683 0.475537 Ge\n0.324128 0.988317 0.975537 Ge\n0.257964 0.257964 0.045654 N\n0.742036 0.742036 0.545654 N\n0.341340 0.923956 0.620279 N\n0.923956 0.341340 0.620279 N\n0.076044 0.658660 0.120279 N\n0.658660 0.076044 0.120279 N\n",
"nsites": 12,
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"elements": [
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"formula_full": "Na2 Ge4 N6",
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"spacegroup": 36
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{
"id": "mp-754428",
"created_at": "2022-09-04T14:40:23.647649Z",
"structure_string": "Na10 Li2 Mn4 P4 C4 O28\n1.0\n-0.000809 -0.009269 5.211477\n9.028555 6.859408 0.012642\n-8.928943 6.726354 -0.036584\nNa Li Mn P C O\n10 2 4 4 4 28\ndirect\n0.754580 0.159159 0.075586 Na\n0.754596 0.659212 0.575692 Na\n0.251357 0.378795 0.123505 Na\n0.251324 0.878817 0.623574 Na\n0.754064 0.621994 0.881774 Na\n0.754116 0.121940 0.381676 Na\n0.751861 0.868997 0.127932 Na\n0.751822 0.369074 0.627939 Na\n0.242771 0.839100 0.920821 Na\n0.242783 0.339095 0.420792 Na\n0.212468 0.158955 0.872252 Li\n0.212505 0.658974 0.372231 Li\n0.779023 0.055379 0.699210 Mn\n0.223942 0.944167 0.305414 Mn\n0.779197 0.555239 0.199484 Mn\n0.223749 0.444326 0.805254 Mn\n0.708273 0.329094 0.918652 P\n0.708553 0.828892 0.418702 P\n0.300150 0.668939 0.086776 P\n0.300079 0.168959 0.586695 P\n0.734376 0.403508 0.344860 C\n0.734369 0.903574 0.844813 C\n0.261355 0.592489 0.646598 C\n0.261330 0.092492 0.146629 C\n0.279152 0.158989 0.069105 O\n0.279179 0.658994 0.569117 O\n0.961242 0.431427 0.312552 O\n0.961210 0.931463 0.812550 O\n0.532928 0.450701 0.306078 O\n0.532861 0.950709 0.806017 O\n0.821376 0.197206 0.875730 O\n0.821718 0.696932 0.376187 O\n0.774043 0.378029 0.059075 O\n0.774048 0.878057 0.559110 O\n0.408742 0.324178 0.901311 O\n0.409049 0.823935 0.401251 O\n0.182581 0.595191 0.172163 O\n0.182765 0.095168 0.672069 O\n0.820551 0.411800 0.841486 O\n0.820990 0.911481 0.341511 O\n0.599007 0.661730 0.094401 O\n0.598975 0.161813 0.594305 O\n0.214930 0.617387 0.948691 O\n0.214814 0.117358 0.448638 O\n0.216861 0.806165 0.127163 O\n0.216486 0.306132 0.627076 O\n0.467302 0.554767 0.692395 O\n0.467317 0.054844 0.192430 O\n0.037897 0.561613 0.680917 O\n0.037899 0.061614 0.180915 O\n0.708710 0.830585 0.915439 O\n0.708725 0.330564 0.415449 O\n",
"nsites": 52,
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"elements": [
"Na",
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"Mn",
"P",
"C",
"O"
],
"chemical_system": "C-Li-Mn-Na-O-P",
"density": 2.830240027702322,
"density_atomic": 0.08180266835084687,
"volume": 635.6760854911851,
"volume_molar": 7.361790124218674,
"formula_full": "Na10 Li2 Mn4 P4 C4 O28",
"formula_reduced": "Na5LiMn2P2(CO7)2",
"formula_anonymous": "AB2C2D2E5F14",
"energy": -374.09503936,
"energy_per_atom": -7.194135372307692,
"energy_above_hull": null,
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"energy_uncorrected": -348.18703936,
"band_gap": 3.0618,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 19.9997795,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:54.322000Z",
"spacegroup": 1
},
{
"id": "mp-30106",
"created_at": "2022-09-04T14:40:23.661215Z",
"structure_string": "As2 Cl10\n1.0\n6.789455 0.000000 0.000000\n0.000000 7.736853 0.000000\n0.000000 0.000000 8.063464\nAs Cl\n2 10\ndirect\n0.825135 0.000000 0.500000 As\n0.174865 0.500000 0.000000 As\n0.826177 0.000000 0.220233 Cl\n0.826177 0.000000 0.779767 Cl\n0.339247 0.258376 0.000000 Cl\n0.339247 0.741624 0.000000 Cl\n0.660753 0.758376 0.500000 Cl\n0.660753 0.241624 0.500000 Cl\n0.854768 0.500000 0.000000 Cl\n0.145232 0.000000 0.500000 Cl\n0.173823 0.500000 0.720233 Cl\n0.173823 0.500000 0.279767 Cl\n",
"nsites": 12,
"nelements": 2,
"elements": [
"As",
"Cl"
],
"chemical_system": "As-Cl",
"density": 1.977334704240596,
"density_atomic": 0.028330897651227108,
"volume": 423.5658237069745,
"volume_molar": 21.25644176240621,
"formula_full": "As2 Cl10",
"formula_reduced": "AsCl5",
"formula_anonymous": "AB5",
"energy": -39.21329452,
"energy_per_atom": -3.267774543333333,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -33.07329452,
"band_gap": 1.4376,
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"is_magnetic": false,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:34:54.734000Z",
"spacegroup": 59
},
{
"id": "mp-865309",
"created_at": "2022-09-04T14:40:23.675388Z",
"structure_string": "Tm2 Co1 Ir1\n1.0\n0.000000 3.351075 3.351075\n3.351075 0.000000 3.351075\n3.351075 3.351075 0.000000\nTm Co Ir\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Tm\n0.750000 0.750000 0.750000 Tm\n0.500000 0.500000 0.500000 Co\n0.000000 0.000000 0.000000 Ir\n",
"nsites": 4,
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"elements": [
"Tm",
"Co",
"Ir"
],
"chemical_system": "Co-Ir-Tm",
"density": 12.99558034146779,
"density_atomic": 0.053146852821453386,
"volume": 75.26315835554708,
"volume_molar": 11.331133341481866,
"formula_full": "Tm2 Co1 Ir1",
"formula_reduced": "Tm2CoIr",
"formula_anonymous": "ABC2",
"energy": -27.34700604,
"energy_per_atom": -6.83675151,
"energy_above_hull": null,
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"energy_uncorrected": -27.34700604,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 0.2233786,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:05.669000Z",
"spacegroup": 225
},
{
"id": "mp-971707",
"created_at": "2022-09-04T14:40:23.675149Z",
"structure_string": "Tm2 Mg2 O5\n1.0\n3.842654 0.000000 0.000000\n0.000000 3.842654 0.000000\n0.000000 0.000000 7.140871\nTm Mg O\n2 2 5\ndirect\n0.000000 0.000000 0.000000 Tm\n0.000000 0.000000 0.500000 Tm\n0.500000 0.500000 0.236062 Mg\n0.500000 0.500000 0.763938 Mg\n0.500000 0.000000 0.196579 O\n0.500000 0.000000 0.803421 O\n0.000000 0.500000 0.196579 O\n0.000000 0.500000 0.803421 O\n0.500000 0.500000 0.500000 O\n",
"nsites": 9,
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"elements": [
"Tm",
"Mg",
"O"
],
"chemical_system": "Mg-O-Tm",
"density": 7.346223062566305,
"density_atomic": 0.0853549591469983,
"volume": 105.44202809001644,
"volume_molar": 7.055408168643922,
"formula_full": "Tm2 Mg2 O5",
"formula_reduced": "Tm2Mg2O5",
"formula_anonymous": "A2B2C5",
"energy": -65.36582759,
"energy_per_atom": -7.262869732222222,
"energy_above_hull": null,
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"energy_uncorrected": -61.93082759,
"band_gap": 2.1944,
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"is_magnetic": false,
"total_magnetization": 6.61e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:54.681000Z",
"spacegroup": 123
},
{
"id": "mp-530316",
"created_at": "2022-09-04T14:40:23.676881Z",
"structure_string": "Dy16 Ti8 O40\n1.0\n-7.255053 0.000000 0.000000\n3.619665 6.568541 0.000000\n-0.063000 -0.580695 -17.720764\nDy Ti O\n16 8 40\ndirect\n0.984709 0.467763 0.001029 Dy\n0.337461 0.694222 0.656299 Dy\n0.153705 0.818668 0.827346 Dy\n0.538668 0.548874 0.000005 Dy\n0.305535 0.162840 0.669226 Dy\n0.611340 0.289057 0.844783 Dy\n0.484847 0.008700 0.494868 Dy\n0.674978 0.843575 0.841577 Dy\n0.485777 0.491239 0.479433 Dy\n0.840556 0.204991 0.682070 Dy\n0.004985 0.020615 0.495411 Dy\n0.810183 0.620120 0.172026 Dy\n0.006707 0.531286 0.498370 Dy\n0.316561 0.143375 0.149422 Dy\n0.145305 0.807354 0.327357 Dy\n0.304541 0.623449 0.174619 Dy\n0.988197 0.983155 0.997378 Ti\n0.483282 0.973745 0.004010 Ti\n0.168367 0.344191 0.836312 Ti\n0.826671 0.651617 0.662639 Ti\n0.655185 0.314320 0.335779 Ti\n0.834844 0.164749 0.168800 Ti\n0.661959 0.829777 0.325573 Ti\n0.144442 0.318296 0.335408 Ti\n0.463589 0.513373 0.871881 O\n0.099093 0.240699 0.950472 O\n0.274348 0.148263 0.803667 O\n0.690480 0.897483 0.976172 O\n0.455665 0.955713 0.881476 O\n0.690954 0.334623 0.450302 O\n0.672590 0.407179 0.717775 O\n0.515714 0.026833 0.631850 O\n0.113333 0.816121 0.702441 O\n0.646718 0.309717 0.966996 O\n0.666914 0.765611 0.713356 O\n0.672397 0.842744 0.434621 O\n0.061992 0.520265 0.874028 O\n0.844505 0.162658 0.805778 O\n0.983849 0.486939 0.618835 O\n0.774266 0.658022 0.561881 O\n0.976595 0.088563 0.096452 O\n0.996113 0.040352 0.341972 O\n0.772698 0.654089 0.303850 O\n0.929395 0.823776 0.897977 O\n0.209858 0.419151 0.733686 O\n0.124918 0.331234 0.450299 O\n0.992842 0.070367 0.616643 O\n0.973130 0.448535 0.128893 O\n0.163393 0.838548 0.202879 O\n0.969842 0.453881 0.339188 O\n0.349934 0.205921 0.542685 O\n0.415490 0.347505 0.356021 O\n0.154239 0.842731 0.452979 O\n0.124687 0.288522 0.224031 O\n0.322282 0.694482 0.033548 O\n0.356600 0.678380 0.537990 O\n0.521838 0.036168 0.347220 O\n0.593258 0.080554 0.098674 O\n0.368101 0.655196 0.303109 O\n0.259776 0.029469 0.025805 O\n0.698643 0.906657 0.216330 O\n0.479754 0.475701 0.122551 O\n0.866858 0.694041 0.044257 O\n0.651214 0.287289 0.225021 O\n",
"nsites": 64,
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"elements": [
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"O"
],
"chemical_system": "Dy-O-Ti",
"density": 7.123852788830992,
"density_atomic": 0.07578583285522258,
"volume": 844.4850124199645,
"volume_molar": 7.946261897661523,
"formula_full": "Dy16 Ti8 O40",
"formula_reduced": "Dy2TiO5",
"formula_anonymous": "AB2C5",
"energy": -576.78683933,
"energy_per_atom": -9.01229436453125,
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"band_gap": 2.5157000000000003,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:48.938000Z",
"spacegroup": 1
},
{
"id": "mp-557740",
"created_at": "2022-09-04T14:40:23.684857Z",
"structure_string": "Mn39 Si6 Sb3 O72\n1.0\n5.912457 -10.240675 0.000000\n5.912457 10.240675 0.000000\n0.000000 0.000000 11.159582\nMn Si Sb O\n39 6 3 72\ndirect\n0.000000 0.522456 0.257204 Mn\n0.000000 0.161937 0.729596 Mn\n0.336086 0.828935 0.722047 Mn\n0.661776 0.661776 0.490282 Mn\n0.831592 0.504321 0.489105 Mn\n0.338224 0.000000 0.490282 Mn\n0.834011 0.000000 0.501047 Mn\n0.830849 0.501121 0.990513 Mn\n0.000000 0.832813 0.991065 Mn\n0.670272 0.169151 0.990513 Mn\n0.828935 0.336086 0.722047 Mn\n0.158451 0.330210 0.258850 Mn\n0.498879 0.329728 0.990513 Mn\n0.167187 0.167187 0.991065 Mn\n0.169151 0.670272 0.990513 Mn\n0.329728 0.498879 0.990513 Mn\n0.832813 0.000000 0.991065 Mn\n0.168408 0.672729 0.489105 Mn\n0.504321 0.831592 0.489105 Mn\n0.327271 0.495679 0.489105 Mn\n0.000000 0.834011 0.501047 Mn\n0.838063 0.838063 0.729596 Mn\n0.492848 0.663914 0.722047 Mn\n0.000000 0.338224 0.490282 Mn\n0.165989 0.165989 0.501047 Mn\n0.672729 0.168408 0.489105 Mn\n0.171760 0.841549 0.258850 Mn\n0.522456 0.000000 0.257204 Mn\n0.161937 0.000000 0.729596 Mn\n0.841549 0.171760 0.258850 Mn\n0.171065 0.507152 0.722047 Mn\n0.669790 0.828240 0.258850 Mn\n0.828240 0.669790 0.258850 Mn\n0.495679 0.327271 0.489105 Mn\n0.501121 0.830849 0.990513 Mn\n0.330210 0.158451 0.258850 Mn\n0.663914 0.492848 0.722047 Mn\n0.477544 0.477544 0.257204 Mn\n0.507152 0.171065 0.722047 Mn\n0.333333 0.666667 0.233347 Si\n0.000000 0.000000 0.225975 Si\n0.667447 0.000000 0.748550 Si\n0.332553 0.332553 0.748550 Si\n0.666667 0.333333 0.233347 Si\n0.000000 0.667447 0.748550 Si\n0.659539 0.659539 0.991638 Sb\n0.000000 0.340461 0.991638 Sb\n0.340461 0.000000 0.991638 Sb\n0.661158 0.513128 0.897745 O\n0.473126 0.662650 0.543843 O\n0.459773 0.330639 0.695425 O\n0.533411 0.325705 0.284601 O\n0.851680 0.193623 0.082972 O\n0.810475 0.337350 0.543843 O\n0.662650 0.473126 0.543843 O\n0.000000 0.335352 0.692498 O\n0.816309 0.142939 0.435474 O\n0.203789 0.203789 0.697085 O\n0.330579 0.330579 0.897928 O\n0.669361 0.129134 0.695425 O\n0.148320 0.341943 0.082972 O\n0.139216 0.000000 0.555413 O\n0.000000 0.000000 0.773798 O\n0.354736 0.000000 0.290348 O\n0.513128 0.661158 0.897745 O\n0.130090 0.000000 0.274024 O\n0.461781 0.461781 0.434339 O\n0.000000 0.692252 0.224439 O\n0.507266 0.507266 0.082033 O\n0.189525 0.526874 0.543843 O\n0.326630 0.183691 0.435474 O\n0.666667 0.333333 0.083790 O\n0.645264 0.645264 0.290348 O\n0.658057 0.806377 0.082972 O\n0.000000 0.538219 0.434339 O\n0.666667 0.333333 0.758770 O\n0.526874 0.189525 0.543843 O\n0.806377 0.658057 0.082972 O\n0.000000 0.130090 0.274024 O\n0.338842 0.851970 0.897745 O\n0.669421 0.000000 0.897928 O\n0.330639 0.459773 0.695425 O\n0.000000 0.189986 0.901774 O\n0.692252 0.000000 0.224439 O\n0.337350 0.810475 0.543843 O\n0.000000 0.354736 0.290348 O\n0.325705 0.533411 0.284601 O\n0.307748 0.307748 0.224439 O\n0.333333 0.666667 0.083790 O\n0.000000 0.000000 0.075173 O\n0.193623 0.851680 0.082972 O\n0.189986 0.000000 0.901774 O\n0.335352 0.000000 0.692498 O\n0.129134 0.669361 0.695425 O\n0.207706 0.674295 0.284601 O\n0.466589 0.792294 0.284601 O\n0.792294 0.466589 0.284601 O\n0.674295 0.207706 0.284601 O\n0.492734 0.000000 0.082033 O\n0.810014 0.810014 0.901774 O\n0.000000 0.796211 0.697085 O\n0.000000 0.669421 0.897928 O\n0.142939 0.816309 0.435474 O\n0.000000 0.492734 0.082033 O\n0.486872 0.148030 0.897745 O\n0.851970 0.338842 0.897745 O\n0.673370 0.857061 0.435474 O\n0.664648 0.664648 0.692498 O\n0.796211 0.000000 0.697085 O\n0.860784 0.860784 0.555413 O\n0.148030 0.486872 0.897745 O\n0.869910 0.869910 0.274024 O\n0.341943 0.148320 0.082972 O\n0.538219 0.000000 0.434339 O\n0.857061 0.673370 0.435474 O\n0.000000 0.139216 0.555413 O\n0.333333 0.666667 0.758770 O\n0.183691 0.326630 0.435474 O\n0.540227 0.870866 0.695425 O\n0.870866 0.540227 0.695425 O\n",
"nsites": 120,
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"elements": [
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"Sb",
"O"
],
"chemical_system": "Mn-O-Sb-Si",
"density": 4.704184702619287,
"density_atomic": 0.08879872783186074,
"volume": 1351.37071138247,
"volume_molar": 6.781787202405473,
"formula_full": "Mn39 Si6 Sb3 O72",
"formula_reduced": "Mn13Si2SbO24",
"formula_anonymous": "AB2C13D24",
"energy": -1024.86884138,
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"updated_at": "2021-11-28T01:34:55.064000Z",
"spacegroup": 157
},
{
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{
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"structure_string": "Li2 Ti4 O8\n1.0\n0.000000 4.232764 4.232764\n4.232764 0.000000 4.232764\n4.232764 4.232764 0.000000\nLi Ti O\n2 4 8\ndirect\n0.750000 0.750000 0.750000 Li\n0.500000 0.500000 0.500000 Li\n0.125000 0.125000 0.125000 Ti\n0.125000 0.125000 0.625000 Ti\n0.125000 0.625000 0.125000 Ti\n0.625000 0.125000 0.125000 Ti\n0.337171 0.887610 0.887610 O\n0.362390 0.362390 0.362390 O\n0.912829 0.362390 0.362390 O\n0.887610 0.887610 0.337171 O\n0.887610 0.887610 0.887610 O\n0.362390 0.912829 0.362390 O\n0.362390 0.362390 0.912829 O\n0.887610 0.337171 0.887610 O\n",
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{
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}
]
}