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{
"id": "mp-8774",
"created_at": "2022-09-04T14:42:17.347832Z",
"structure_string": "Rb6 C2 O6 F2\n1.0\n6.219625 -3.994369 0.000000\n6.219625 3.994369 0.000000\n3.654361 0.000000 6.425291\nRb C O F\n6 2 6 2\ndirect\n0.329229 0.750000 0.170771 Rb\n0.170771 0.329229 0.750000 Rb\n0.750000 0.170771 0.329229 Rb\n0.670771 0.250000 0.829229 Rb\n0.829229 0.670771 0.250000 Rb\n0.250000 0.829229 0.670771 Rb\n0.250000 0.250000 0.250000 C\n0.750000 0.750000 0.750000 C\n0.914020 0.750000 0.585980 O\n0.585980 0.914020 0.750000 O\n0.750000 0.585980 0.914020 O\n0.085980 0.250000 0.414020 O\n0.250000 0.414020 0.085980 O\n0.414020 0.085980 0.250000 O\n0.000000 0.000000 0.000000 F\n0.500000 0.500000 0.500000 F\n",
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{
"id": "mp-541689",
"created_at": "2022-09-04T14:42:19.851051Z",
"structure_string": "Na14 In6 Se16\n1.0\n-6.817828 0.000000 0.000000\n0.033329 10.582608 0.000000\n-0.000799 -0.353927 -13.683941\nNa In Se\n14 6 16\ndirect\n0.744750 0.127860 0.483389 Na\n0.255250 0.872140 0.516611 Na\n0.278536 0.110240 0.274732 Na\n0.721464 0.889760 0.725268 Na\n0.732693 0.386361 0.234371 Na\n0.267307 0.613639 0.765629 Na\n0.255553 0.359932 0.019678 Na\n0.744447 0.640068 0.980322 Na\n0.482452 0.623899 0.365489 Na\n0.517548 0.376101 0.634511 Na\n0.478177 0.861030 0.124822 Na\n0.521823 0.138970 0.875178 Na\n0.146367 0.625312 0.178290 Na\n0.853633 0.374688 0.821710 Na\n0.125621 0.156399 0.695401 In\n0.874379 0.843601 0.304599 In\n0.135170 0.382509 0.435504 In\n0.864830 0.617491 0.564496 In\n0.132704 0.888434 0.926139 In\n0.867296 0.111566 0.073861 In\n0.257799 0.167920 0.509697 Se\n0.742201 0.832080 0.490303 Se\n0.252870 0.925623 0.744340 Se\n0.747130 0.074377 0.255660 Se\n0.254831 0.668452 0.976378 Se\n0.745169 0.331548 0.023622 Se\n0.749761 0.157405 0.693305 Se\n0.250239 0.842595 0.306695 Se\n0.249784 0.076695 0.047200 Se\n0.750216 0.923305 0.952800 Se\n0.272639 0.337450 0.803718 Se\n0.727361 0.662550 0.196282 Se\n0.751124 0.418663 0.453223 Se\n0.248876 0.581337 0.546777 Se\n0.260183 0.385237 0.257971 Se\n0.739817 0.614763 0.742029 Se\n",
"nsites": 36,
"nelements": 3,
"elements": [
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],
"chemical_system": "In-Na-Se",
"density": 3.8248415017294777,
"density_atomic": 0.036463013461108314,
"volume": 987.3018322634751,
"volume_molar": 16.51575168471266,
"formula_full": "Na14 In6 Se16",
"formula_reduced": "Na7In3Se8",
"formula_anonymous": "A3B7C8",
"energy": -131.3689409,
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"updated_at": "2021-11-28T01:35:44.550000Z",
"spacegroup": 2
},
{
"id": "mp-26980",
"created_at": "2022-09-04T14:42:28.739906Z",
"structure_string": "Mn4 P4 O16\n1.0\n0.000007 0.000005 4.925377\n6.051778 -0.000010 0.000008\n-0.000016 9.874851 0.000010\nMn P O\n4 4 16\ndirect\n0.422369 0.750009 0.211024 Mn\n0.077655 0.750002 0.711023 Mn\n0.922360 0.250005 0.288964 Mn\n0.577589 0.250005 0.788952 Mn\n0.413423 0.249999 0.101544 P\n0.086574 0.250000 0.601544 P\n0.913407 0.750001 0.398449 P\n0.586601 0.750000 0.898447 P\n0.723704 0.249998 0.123568 O\n0.776296 0.249999 0.623566 O\n0.223710 0.749998 0.376421 O\n0.276293 0.749998 0.876421 O\n0.141594 0.249998 0.447828 O\n0.358405 0.249999 0.947827 O\n0.858418 0.749998 0.552178 O\n0.641593 0.749999 0.052177 O\n0.269605 0.050119 0.171426 O\n0.230401 0.050122 0.671427 O\n0.269604 0.449878 0.171427 O\n0.230398 0.449877 0.671429 O\n0.730402 0.550108 0.828589 O\n0.769600 0.550117 0.328590 O\n0.769597 0.949884 0.328591 O\n0.730401 0.949887 0.828588 O\n",
"nsites": 24,
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"elements": [
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],
"chemical_system": "Mn-O-P",
"density": 3.3828672640230777,
"density_atomic": 0.0815376563128552,
"volume": 294.3425293941907,
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"formula_full": "Mn4 P4 O16",
"formula_reduced": "MnPO4",
"formula_anonymous": "ABC4",
"energy": -196.02290595,
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"updated_at": "2021-11-28T01:35:49.327000Z",
"spacegroup": 62
},
{
"id": "mp-1227170",
"created_at": "2022-09-04T14:42:38.292977Z",
"structure_string": "Ca2 Nd2 Ga6 O14\n1.0\n7.974618 0.000000 0.000000\n0.000000 5.292600 0.000000\n0.000000 0.038666 7.994709\nCa Nd Ga O\n2 2 6 14\ndirect\n0.337125 0.486242 0.920267 Ca\n0.837125 0.513758 0.079733 Ca\n0.659460 0.485817 0.594864 Nd\n0.159460 0.514183 0.405136 Nd\n0.498971 0.000353 0.250685 Ga\n0.998971 0.999647 0.749315 Ga\n0.144164 0.037320 0.104869 Ga\n0.644164 0.962680 0.895131 Ga\n0.855948 0.035154 0.393344 Ga\n0.355948 0.964846 0.606656 Ga\n0.495423 0.794703 0.753134 O\n0.995423 0.205297 0.246866 O\n0.412484 0.781971 0.412284 O\n0.912484 0.218029 0.587716 O\n0.597379 0.794329 0.093683 O\n0.097379 0.205671 0.906317 O\n0.337147 0.217811 0.168118 O\n0.837147 0.782189 0.831882 O\n0.656132 0.206761 0.353003 O\n0.156132 0.793239 0.646997 O\n0.141988 0.694152 0.121439 O\n0.641988 0.305848 0.878561 O\n0.863780 0.691176 0.400493 O\n0.363780 0.308824 0.599507 O\n",
"nsites": 24,
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"elements": [
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],
"chemical_system": "Ca-Ga-Nd-O",
"density": 4.975143048552831,
"density_atomic": 0.07112620221191511,
"volume": 337.428391417467,
"volume_molar": 8.466838623068176,
"formula_full": "Ca2 Nd2 Ga6 O14",
"formula_reduced": "CaNdGa3O7",
"formula_anonymous": "ABC3D7",
"energy": -168.66054882,
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"updated_at": "2021-11-28T01:36:02.620000Z",
"spacegroup": 4
},
{
"id": "mp-644295",
"created_at": "2022-09-04T14:42:38.333826Z",
"structure_string": "Ca2 Zr2 Ge2 O10\n1.0\n5.671784 0.000000 0.000000\n-1.721055 5.558918 0.000000\n-1.571739 -2.414629 6.972969\nCa Zr Ge O\n2 2 2 10\ndirect\n0.842403 0.176733 0.221824 Ca\n0.157597 0.823267 0.778176 Ca\n0.500000 0.500000 0.500000 Zr\n0.500000 0.500000 0.000000 Zr\n0.816297 0.175490 0.749475 Ge\n0.183703 0.824510 0.250525 Ge\n0.401856 0.575825 0.749707 O\n0.598144 0.424175 0.250293 O\n0.106949 0.246289 0.934152 O\n0.893051 0.753711 0.065848 O\n0.779275 0.876639 0.595687 O\n0.220725 0.123361 0.404313 O\n0.185044 0.606695 0.378030 O\n0.814956 0.393305 0.621970 O\n0.420818 0.834572 0.127119 O\n0.579182 0.165428 0.872881 O\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "Ca-Ge-O-Zr",
"density": 4.289201569440669,
"density_atomic": 0.07277668966393762,
"volume": 219.8506152709545,
"volume_molar": 8.274820945839334,
"formula_full": "Ca2 Zr2 Ge2 O10",
"formula_reduced": "CaZrGeO5",
"formula_anonymous": "ABCD5",
"energy": -130.04791705,
"energy_per_atom": -8.127994815625,
"energy_above_hull": null,
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"band_gap": 3.678,
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"updated_at": "2021-11-28T01:35:50.045000Z",
"spacegroup": 2
},
{
"id": "mp-1218454",
"created_at": "2022-09-04T14:42:38.362711Z",
"structure_string": "Sr1 Ca3 Hf4 O12\n1.0\n8.085160 0.000000 0.000000\n0.000000 5.646769 0.000000\n0.000000 0.002588 5.791701\nSr Ca Hf O\n1 3 4 12\ndirect\n0.500000 0.488650 0.541333 Sr\n0.500000 0.012377 0.045383 Ca\n0.000000 0.511701 0.454798 Ca\n0.000000 0.989523 0.956325 Ca\n0.247578 0.000344 0.500002 Hf\n0.751991 0.499349 0.000162 Hf\n0.752422 0.000344 0.500002 Hf\n0.248009 0.499349 0.000162 Hf\n0.500000 0.599294 0.979397 O\n0.500000 0.920734 0.466334 O\n0.000000 0.401853 0.031021 O\n0.000000 0.101315 0.534040 O\n0.300294 0.201477 0.796553 O\n0.705426 0.289813 0.288027 O\n0.803908 0.793552 0.206848 O\n0.196230 0.702741 0.704094 O\n0.196092 0.793552 0.206848 O\n0.803770 0.702741 0.704094 O\n0.699706 0.201477 0.796553 O\n0.294574 0.289813 0.288027 O\n",
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"elements": [
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"volume": 264.4202878176241,
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"formula_full": "Sr1 Ca3 Hf4 O12",
"formula_reduced": "SrCa3Hf4O12",
"formula_anonymous": "AB3C4D12",
"energy": -183.1396893,
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},
{
"id": "mp-763440",
"created_at": "2022-09-04T14:42:22.778561Z",
"structure_string": "Li16 Mn2 O8 F4\n1.0\n5.567495 0.000000 0.000000\n2.779079 4.832040 0.000000\n2.652797 1.582686 10.650360\nLi Mn O F\n16 2 8 4\ndirect\n0.223500 0.888189 0.323480 Li\n0.428409 0.794037 0.686246 Li\n0.587883 0.932974 0.185424 Li\n0.582439 0.727785 0.991745 Li\n0.763042 0.813128 0.512941 Li\n0.689106 0.409333 0.818789 Li\n0.910390 0.574043 0.329424 Li\n0.053638 0.723994 0.830300 Li\n0.946362 0.276006 0.169700 Li\n0.089610 0.425957 0.670576 Li\n0.310894 0.590667 0.181211 Li\n0.417561 0.272215 0.008255 Li\n0.236958 0.186872 0.487059 Li\n0.412117 0.067026 0.814576 Li\n0.571591 0.205963 0.313754 Li\n0.776500 0.111811 0.676520 Li\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.286350 0.960206 0.119054 O\n0.358358 0.731686 0.875943 O\n0.540052 0.866609 0.380102 O\n0.763728 0.470619 0.623477 O\n0.236272 0.529381 0.376523 O\n0.459948 0.133391 0.619898 O\n0.641642 0.268314 0.124057 O\n0.713650 0.039794 0.880946 O\n0.960401 0.617189 0.144575 F\n0.112483 0.778748 0.642572 F\n0.887517 0.221252 0.357428 F\n0.039599 0.382811 0.855425 F\n",
"nsites": 30,
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"elements": [
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"F"
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"density": 2.462649182334559,
"density_atomic": 0.10470480453598453,
"volume": 286.51980329794435,
"volume_molar": 5.751541953292444,
"formula_full": "Li16 Mn2 O8 F4",
"formula_reduced": "Li8Mn(O2F)2",
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},
{
"id": "mp-1271978",
"created_at": "2022-09-04T14:42:19.740085Z",
"structure_string": "Fe12 O16\n1.0\n1.776644 4.947375 3.043061\n0.034712 0.001570 6.063339\n10.506325 0.017258 0.060300\nFe O\n12 16\ndirect\n0.499104 0.748628 0.750963 Fe\n0.502438 0.997372 0.496929 Fe\n0.998709 0.250566 0.750708 Fe\n0.499678 0.747438 0.246887 Fe\n0.499362 0.251597 0.751957 Fe\n0.126065 0.193845 0.062599 Fe\n0.123910 0.695133 0.563585 Fe\n0.874612 0.307322 0.437780 Fe\n0.874800 0.805197 0.936906 Fe\n0.499734 0.251100 0.249090 Fe\n0.498401 0.502516 0.001346 Fe\n0.001630 0.749124 0.249185 Fe\n0.255060 0.381429 0.126009 O\n0.247565 0.895796 0.625642 O\n0.735686 0.118464 0.382165 O\n0.763204 0.603563 0.866672 O\n0.740228 0.869419 0.129996 O\n0.753517 0.363545 0.633983 O\n0.738579 0.391472 0.132353 O\n0.726753 0.890723 0.626368 O\n0.266820 0.107637 0.378248 O\n0.266421 0.610945 0.863809 O\n0.259246 0.872886 0.130796 O\n0.257906 0.355555 0.627791 O\n0.258383 0.631626 0.371852 O\n0.248819 0.135485 0.864100 O\n0.728210 0.643563 0.380494 O\n0.755161 0.128054 0.861785 O\n",
"nsites": 28,
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"volume": 314.92018922403355,
"volume_molar": 6.773191813117733,
"formula_full": "Fe12 O16",
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"energy": -226.0589028,
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{
"id": "mp-758006",
"created_at": "2022-09-04T14:42:20.054817Z",
"structure_string": "Ca8 Si4 O16\n1.0\n5.392976 0.000000 0.000000\n0.000000 6.976925 0.000000\n0.000000 0.362332 9.898486\nCa Si O\n8 4 16\ndirect\n0.002396 0.791657 0.157656 Ca\n0.997604 0.208343 0.842344 Ca\n0.000000 0.500000 0.500000 Ca\n0.000000 0.000000 0.500000 Ca\n0.502396 0.208343 0.342344 Ca\n0.497604 0.791657 0.657656 Ca\n0.500000 0.500000 0.000000 Ca\n0.500000 0.000000 0.000000 Ca\n0.000433 0.279464 0.171673 Si\n0.999567 0.720536 0.828327 Si\n0.499567 0.279464 0.671673 Si\n0.500433 0.720536 0.328327 Si\n0.952017 0.238967 0.336631 O\n0.047983 0.761033 0.663369 O\n0.118507 0.512354 0.871837 O\n0.149484 0.890004 0.907658 O\n0.297615 0.248211 0.132358 O\n0.350516 0.890004 0.407658 O\n0.202385 0.248211 0.632358 O\n0.381493 0.512354 0.371837 O\n0.452017 0.761033 0.163369 O\n0.547983 0.238967 0.836631 O\n0.618507 0.487646 0.628163 O\n0.797615 0.751789 0.367642 O\n0.649484 0.109996 0.592342 O\n0.702385 0.751789 0.867642 O\n0.850516 0.109996 0.092342 O\n0.881493 0.487646 0.128163 O\n",
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],
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"volume": 372.44428552705466,
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"formula_full": "Ca8 Si4 O16",
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},
{
"id": "mp-725508",
"created_at": "2022-09-04T14:42:22.773259Z",
"structure_string": "Mn4 P4 H20 C4 O16\n1.0\n4.934286 0.000000 0.000000\n0.000000 5.889151 0.000000\n0.000000 0.000000 17.705790\nMn P H C O\n4 4 20 4 16\ndirect\n0.667305 0.282274 0.736699 Mn\n0.332695 0.782274 0.263301 Mn\n0.167305 0.782274 0.763301 Mn\n0.832695 0.282274 0.236699 Mn\n0.725693 0.782773 0.652429 P\n0.274307 0.282773 0.347571 P\n0.225693 0.282773 0.847571 P\n0.774307 0.782773 0.152429 P\n0.717764 0.606456 0.531092 H\n0.282236 0.106456 0.468908 H\n0.217764 0.106456 0.968908 H\n0.782236 0.606456 0.031092 H\n0.687591 0.907189 0.521815 H\n0.312409 0.407189 0.478185 H\n0.187591 0.407189 0.978185 H\n0.812409 0.907189 0.021815 H\n0.010746 0.782141 0.542542 H\n0.989254 0.282141 0.457458 H\n0.510746 0.282141 0.957458 H\n0.489254 0.782141 0.042542 H\n0.240495 0.420155 0.644973 H\n0.759505 0.920155 0.355027 H\n0.740495 0.920155 0.855027 H\n0.259505 0.420155 0.144973 H\n0.230893 0.153396 0.646917 H\n0.769107 0.653396 0.353083 H\n0.730893 0.653396 0.853083 H\n0.269107 0.153396 0.146917 H\n0.791434 0.770410 0.552420 C\n0.208566 0.270410 0.447580 C\n0.291434 0.270410 0.947580 C\n0.708566 0.770410 0.052420 C\n0.419027 0.784111 0.664995 O\n0.580973 0.284111 0.335005 O\n0.919027 0.284111 0.835005 O\n0.080973 0.784111 0.164995 O\n0.355049 0.283382 0.643086 O\n0.644951 0.783382 0.356914 O\n0.855049 0.783382 0.856914 O\n0.144951 0.283382 0.143086 O\n0.868739 0.572546 0.689059 O\n0.131261 0.072546 0.310941 O\n0.368739 0.072546 0.810941 O\n0.631261 0.572546 0.189059 O\n0.869843 0.995368 0.687044 O\n0.130157 0.495368 0.312956 O\n0.369843 0.495368 0.812956 O\n0.630157 0.995368 0.187044 O\n",
"nsites": 48,
"nelements": 5,
"elements": [
"Mn",
"P",
"H",
"C",
"O"
],
"chemical_system": "C-H-Mn-O-P",
"density": 2.1554041046426113,
"density_atomic": 0.09329297021043086,
"volume": 514.5082195553598,
"volume_molar": 6.455085250707002,
"formula_full": "Mn4 P4 H20 C4 O16",
"formula_reduced": "MnPH5CO4",
"formula_anonymous": "ABCD4E5",
"energy": -310.30500287,
"energy_per_atom": -6.464687559791667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -292.64100287,
"band_gap": 3.3454,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 19.9995873,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:42.695000Z",
"spacegroup": 33
},
{
"id": "mp-1177965",
"created_at": "2022-09-04T14:42:38.430040Z",
"structure_string": "Li2 Mn3 F8\n1.0\n-5.383031 0.000000 0.000000\n2.613108 5.178986 0.000000\n-0.021659 -2.144255 -5.734934\nLi Mn F\n2 3 8\ndirect\n0.439029 0.904719 0.252339 Li\n0.560971 0.095281 0.747661 Li\n0.000000 0.000000 0.000000 Mn\n0.230130 0.462530 0.645608 Mn\n0.769870 0.537470 0.354392 Mn\n0.212280 0.756765 0.947830 F\n0.215670 0.728664 0.457345 F\n0.318932 0.236593 0.319366 F\n0.284828 0.222795 0.812151 F\n0.715172 0.777205 0.187849 F\n0.681068 0.763407 0.680634 F\n0.784330 0.271336 0.542655 F\n0.787720 0.243235 0.052170 F\n",
"nsites": 13,
"nelements": 3,
"elements": [
"Li",
"Mn",
"F"
],
"chemical_system": "F-Li-Mn",
"density": 3.434483212359581,
"density_atomic": 0.08130987814445279,
"volume": 159.8821729495717,
"volume_molar": 7.406407311669116,
"formula_full": "Li2 Mn3 F8",
"formula_reduced": "Li2Mn3F8",
"formula_anonymous": "A2B3C8",
"energy": -85.65521396,
"energy_per_atom": -6.588862612307692,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -76.95521396,
"band_gap": 3.1398,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 14.9992702,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:48.089000Z",
"spacegroup": 2
},
{
"id": "mp-1185627",
"created_at": "2022-09-04T14:42:17.336873Z",
"structure_string": "Mg149 Mn1\n1.0\n13.758122 -7.943258 0.000000\n0.000000 15.886518 -0.000000\n0.000000 0.000000 15.621069\nMg Mn\n149 1\ndirect\n0.601964 0.000111 -0.000000 Mg\n0.398147 0.000111 -0.000000 Mg\n0.808258 0.000772 -0.000000 Mg\n0.192514 0.000772 -0.000000 Mg\n0.999229 0.191742 -0.000000 Mg\n0.192514 0.191743 -0.000000 Mg\n0.599853 0.199706 -0.000000 Mg\n0.398933 0.199466 -0.000000 Mg\n0.800534 0.199466 -0.000000 Mg\n0.398147 0.398036 -0.000000 Mg\n0.999889 0.398037 -0.000000 Mg\n0.199163 0.398325 -0.000000 Mg\n0.599853 0.400146 -0.000000 Mg\n0.800294 0.400146 -0.000000 Mg\n0.399999 0.600001 -0.000000 Mg\n0.200002 0.600002 -0.000000 Mg\n0.800534 0.601067 -0.000000 Mg\n0.999889 0.601852 -0.000000 Mg\n0.601964 0.601853 -0.000000 Mg\n0.399999 0.799998 -0.000000 Mg\n0.199163 0.800837 -0.000000 Mg\n0.601675 0.800837 -0.000000 Mg\n0.808258 0.807486 -0.000000 Mg\n0.999229 0.807486 -0.000000 Mg\n0.064024 0.128048 0.157760 Mg\n0.064024 0.935975 0.157760 Mg\n0.871952 0.935976 0.157760 Mg\n0.265833 0.332593 0.165998 Mg\n0.066761 0.332594 0.165998 Mg\n0.667406 0.734167 0.165998 Mg\n0.066761 0.734167 0.165998 Mg\n0.265833 0.933239 0.165998 Mg\n0.667406 0.933240 0.165998 Mg\n0.466684 0.533316 0.166444 Mg\n0.066632 0.533316 0.166444 Mg\n0.466684 0.933368 0.166444 Mg\n0.666667 0.333333 0.166074 Mg\n0.266712 0.533424 0.166232 Mg\n0.466576 0.733288 0.166232 Mg\n0.266712 0.733288 0.166232 Mg\n0.466911 0.133580 0.166527 Mg\n0.666669 0.133580 0.166527 Mg\n0.466911 0.333331 0.166527 Mg\n0.866420 0.333331 0.166527 Mg\n0.866420 0.533089 0.166527 Mg\n0.666669 0.533089 0.166527 Mg\n0.267993 0.133996 0.166145 Mg\n0.866004 0.133996 0.166145 Mg\n0.866004 0.732007 0.166145 Mg\n0.199276 0.199501 0.331722 Mg\n0.000225 0.199501 0.331722 Mg\n0.000225 0.800724 0.331722 Mg\n0.800499 0.800724 0.331722 Mg\n0.199276 0.999775 0.331722 Mg\n0.800499 0.999776 0.331722 Mg\n-0.000000 0.000000 0.332950 Mg\n0.000200 0.399453 0.332743 Mg\n0.399254 0.399453 0.332743 Mg\n0.000200 0.600747 0.332743 Mg\n0.600547 0.600747 0.332743 Mg\n0.600547 0.999800 0.332743 Mg\n0.399254 0.999800 0.332743 Mg\n0.599709 0.199418 0.333055 Mg\n0.599709 0.400291 0.333055 Mg\n0.800582 0.400291 0.333055 Mg\n0.200122 0.400244 0.333333 Mg\n0.599756 0.799878 0.333333 Mg\n0.200122 0.799878 0.333333 Mg\n0.800153 0.199846 0.333276 Mg\n0.399694 0.199846 0.333276 Mg\n0.800153 0.600306 0.333276 Mg\n0.399985 0.600015 0.333001 Mg\n0.200030 0.600015 0.333001 Mg\n0.399985 0.799970 0.333001 Mg\n0.066617 0.133235 0.500000 Mg\n0.266681 0.133341 0.500000 Mg\n0.866659 0.133341 0.500000 Mg\n0.666877 0.133833 0.500000 Mg\n0.466957 0.133834 0.500000 Mg\n0.066309 0.332957 0.500000 Mg\n0.266648 0.332958 0.500000 Mg\n0.466957 0.333122 0.500000 Mg\n0.866166 0.333122 0.500000 Mg\n0.666667 0.333333 0.500000 Mg\n0.266359 0.532717 0.500000 Mg\n0.467487 0.532513 0.500000 Mg\n0.065026 0.532513 0.500000 Mg\n0.666877 0.533042 0.500000 Mg\n0.866166 0.533043 0.500000 Mg\n0.467284 0.733641 0.500000 Mg\n0.266359 0.733642 0.500000 Mg\n0.066309 0.733352 0.500000 Mg\n0.667042 0.733352 0.500000 Mg\n0.866659 0.733319 0.500000 Mg\n0.866765 0.933382 0.500000 Mg\n0.066617 0.933383 0.500000 Mg\n0.667042 0.933690 0.500000 Mg\n0.266648 0.933690 0.500000 Mg\n0.467487 0.934974 0.500000 Mg\n0.399985 0.600015 0.667000 Mg\n0.200030 0.600015 0.667000 Mg\n0.399985 0.799970 0.667000 Mg\n0.800153 0.199846 0.666724 Mg\n0.399694 0.199846 0.666724 Mg\n0.800153 0.600306 0.666724 Mg\n0.200122 0.400244 0.666667 Mg\n0.599756 0.799878 0.666667 Mg\n0.200122 0.799878 0.666667 Mg\n0.599709 0.199418 0.666945 Mg\n0.599709 0.400291 0.666945 Mg\n0.800582 0.400291 0.666945 Mg\n0.000200 0.399453 0.667257 Mg\n0.399254 0.399453 0.667257 Mg\n0.000200 0.600747 0.667257 Mg\n0.600547 0.600747 0.667257 Mg\n0.600547 0.999800 0.667257 Mg\n0.399254 0.999800 0.667257 Mg\n-0.000000 0.000000 0.667050 Mg\n0.199276 0.199501 0.668279 Mg\n0.000225 0.199501 0.668279 Mg\n0.000225 0.800724 0.668279 Mg\n0.800499 0.800724 0.668279 Mg\n0.199276 0.999775 0.668279 Mg\n0.800499 0.999776 0.668279 Mg\n0.267993 0.133996 0.833855 Mg\n0.866004 0.133996 0.833855 Mg\n0.866004 0.732007 0.833855 Mg\n0.466911 0.133580 0.833473 Mg\n0.666669 0.133580 0.833473 Mg\n0.466911 0.333331 0.833473 Mg\n0.866420 0.333331 0.833473 Mg\n0.866420 0.533089 0.833473 Mg\n0.666669 0.533089 0.833473 Mg\n0.266712 0.533424 0.833768 Mg\n0.466576 0.733288 0.833768 Mg\n0.266712 0.733288 0.833768 Mg\n0.666667 0.333333 0.833926 Mg\n0.466684 0.533316 0.833556 Mg\n0.066632 0.533316 0.833556 Mg\n0.466684 0.933368 0.833556 Mg\n0.265833 0.332593 0.834002 Mg\n0.066761 0.332594 0.834002 Mg\n0.667406 0.734167 0.834002 Mg\n0.066761 0.734167 0.834002 Mg\n0.265833 0.933239 0.834002 Mg\n0.667406 0.933240 0.834002 Mg\n0.064024 0.128048 0.842241 Mg\n0.064024 0.935975 0.842241 Mg\n0.871952 0.935976 0.842241 Mg\n-0.000000 0.000000 -0.000000 Mn\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Mg",
"Mn"
],
"chemical_system": "Mg-Mn",
"density": 1.7880152800135996,
"density_atomic": 0.043933179306376344,
"volume": 3414.276006613284,
"volume_molar": 13.707500470210592,
"formula_full": "Mg149 Mn1",
"formula_reduced": "Mg149Mn",
"formula_anonymous": "AB149",
"energy": -249.37907755,
"energy_per_atom": -1.6625271836666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -249.37907755,
"band_gap": 0.1001999999999996,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 0.00052,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:43.694000Z",
"spacegroup": 187
}
]
}