HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_gap_direct&page=8",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_gap_direct&page=6",
"results": [
{
"id": "mp-707020",
"created_at": "2022-09-04T14:41:56.271844Z",
"structure_string": "H40 S4 N16 O16\n1.0\n11.083102 0.000000 0.000000\n0.000000 5.200251 0.000000\n0.000000 1.956932 10.883112\nH S N O\n40 4 16 16\ndirect\n0.893277 0.747831 0.834352 H\n0.393277 0.252169 0.665648 H\n0.106723 0.252169 0.165648 H\n0.606723 0.747831 0.334352 H\n0.037507 0.685249 0.879045 H\n0.537507 0.314751 0.620955 H\n0.962493 0.314751 0.120955 H\n0.462493 0.685249 0.379045 H\n0.989351 0.597170 0.747734 H\n0.489351 0.402830 0.752266 H\n0.010649 0.402830 0.252266 H\n0.510649 0.597170 0.247734 H\n0.498278 0.764736 0.606503 H\n0.998278 0.235264 0.893497 H\n0.501722 0.235264 0.393497 H\n0.001722 0.764736 0.106503 H\n0.355337 0.698352 0.630322 H\n0.855337 0.301648 0.869678 H\n0.644663 0.301648 0.369678 H\n0.144663 0.698352 0.130322 H\n0.429088 0.829112 0.917974 H\n0.929088 0.170888 0.582026 H\n0.570912 0.170888 0.082026 H\n0.070912 0.829112 0.417974 H\n0.358295 0.675394 0.047919 H\n0.858295 0.324606 0.452081 H\n0.641705 0.324606 0.952081 H\n0.141705 0.675394 0.547919 H\n0.276426 0.866062 0.933748 H\n0.776426 0.133938 0.566252 H\n0.723574 0.133938 0.066252 H\n0.223574 0.866062 0.433748 H\n0.266909 0.562326 0.827471 H\n0.766909 0.437674 0.672529 H\n0.733091 0.437674 0.172529 H\n0.233091 0.562326 0.327471 H\n0.290079 0.368869 0.959222 H\n0.790079 0.631131 0.540778 H\n0.709921 0.631131 0.040778 H\n0.209921 0.368869 0.459222 H\n0.658286 0.871360 0.788438 S\n0.158286 0.128640 0.711562 S\n0.341714 0.128640 0.211562 S\n0.841714 0.871360 0.288438 S\n0.965040 0.612176 0.836764 N\n0.465040 0.387824 0.663236 N\n0.034960 0.387824 0.163236 N\n0.534960 0.612176 0.336764 N\n0.348981 0.736750 0.953111 N\n0.848981 0.263250 0.546889 N\n0.651019 0.263250 0.046889 N\n0.151019 0.736750 0.453111 N\n0.431553 0.636679 0.590770 N\n0.931553 0.363321 0.909230 N\n0.568447 0.363321 0.409230 N\n0.068447 0.636679 0.090770 N\n0.330152 0.509886 0.895298 N\n0.830152 0.490114 0.604702 N\n0.669848 0.490114 0.104702 N\n0.169848 0.509886 0.395298 N\n0.653400 0.579547 0.809094 O\n0.153400 0.420453 0.690906 O\n0.346600 0.420453 0.190906 O\n0.846600 0.579547 0.309094 O\n0.645855 0.974480 0.652924 O\n0.145855 0.025520 0.847076 O\n0.354145 0.025520 0.347076 O\n0.854145 0.974480 0.152924 O\n0.777112 0.957278 0.832515 O\n0.277112 0.042722 0.667485 O\n0.222888 0.042722 0.167485 O\n0.722888 0.957278 0.332515 O\n0.559228 0.977240 0.856608 O\n0.059228 0.022760 0.643392 O\n0.440772 0.022760 0.143392 O\n0.940772 0.977240 0.356608 O\n",
"nsites": 76,
"nelements": 4,
"elements": [
"H",
"S",
"N",
"O"
],
"chemical_system": "H-N-O-S",
"density": 1.7172663380075877,
"density_atomic": 0.12116435014370225,
"volume": 627.2472052205386,
"volume_molar": 4.970224948887751,
"formula_full": "H40 S4 N16 O16",
"formula_reduced": "H10S(NO)4",
"formula_anonymous": "AB4C4D10",
"energy": -425.17450503,
"energy_per_atom": -5.594401381973684,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -408.40650503,
"band_gap": 5.1317,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0016264,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:27.679000Z",
"spacegroup": 14
},
{
"id": "mp-1018098",
"created_at": "2022-09-04T14:42:13.071762Z",
"structure_string": "Ba2 Br1 N1\n1.0\n8.074162 -2.097923 0.000000\n8.074162 2.097923 0.000000\n7.529055 0.000000 3.592590\nBa Br N\n2 1 1\ndirect\n0.228458 0.228458 0.228458 Ba\n0.771542 0.771542 0.771542 Ba\n0.000000 0.000000 0.000000 Br\n0.500000 0.500000 0.500000 N\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ba",
"Br",
"N"
],
"chemical_system": "Ba-Br-N",
"density": 5.028496816066613,
"density_atomic": 0.03286512858993809,
"volume": 121.70954965393412,
"volume_molar": 18.323800996305014,
"formula_full": "Ba2 Br1 N1",
"formula_reduced": "Ba2BrN",
"formula_anonymous": "ABC2",
"energy": -19.45860527,
"energy_per_atom": -4.8646513175,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -18.56360527,
"band_gap": 1.1678000000000002,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1.49e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:37.173000Z",
"spacegroup": 166
},
{
"id": "mp-757491",
"created_at": "2022-09-04T14:41:56.389053Z",
"structure_string": "Li6 V6 P16 O58\n1.0\n9.758804 0.000000 0.000000\n4.874936 8.464378 0.000000\n0.069804 0.035036 14.190507\nLi V P O\n6 6 16 58\ndirect\n0.094053 0.673672 0.949748 Li\n0.233732 0.094078 0.945790 Li\n0.916244 0.779205 0.550692 Li\n0.095808 0.225710 0.436170 Li\n0.772399 0.312293 0.557096 Li\n0.955663 0.028048 0.014076 Li\n0.001351 0.565735 0.750656 V\n0.993672 0.437134 0.243730 V\n0.567395 0.000420 0.249962 V\n0.439510 0.995510 0.747804 V\n0.558560 0.435023 0.755542 V\n0.435592 0.566759 0.251289 V\n0.692682 0.223803 0.160794 P\n0.687422 0.086244 0.659635 P\n0.230093 0.687190 0.653632 P\n0.328963 0.332937 0.870051 P\n0.330100 0.332560 0.368195 P\n0.090727 0.687166 0.160320 P\n0.910625 0.770625 0.339589 P\n0.227148 0.085027 0.157305 P\n0.776110 0.916455 0.844722 P\n0.090187 0.229502 0.658118 P\n0.912964 0.310310 0.838913 P\n0.670771 0.661924 0.631544 P\n0.662808 0.670992 0.129966 P\n0.772013 0.315480 0.343032 P\n0.313704 0.912309 0.339332 P\n0.306132 0.777001 0.839483 P\n0.765953 0.245154 0.434838 O\n0.659817 0.256775 0.662338 O\n0.792308 0.991345 0.930428 O\n0.653432 0.087835 0.168844 O\n0.538090 0.384173 0.171139 O\n0.480412 0.329501 0.825063 O\n0.382479 0.526202 0.679800 O\n0.214167 0.778119 0.923203 O\n0.262274 0.653703 0.168384 O\n0.474018 0.182016 0.322040 O\n0.524435 0.094286 0.679263 O\n0.341844 0.473710 0.322243 O\n0.321206 0.343811 0.974142 O\n0.331932 0.329379 0.472958 O\n0.184237 0.488621 0.826677 O\n0.383857 0.084979 0.169607 O\n0.325629 0.185068 0.830786 O\n0.084299 0.660145 0.663704 O\n0.001326 0.793615 0.250475 O\n0.992200 0.760490 0.429127 O\n0.014994 0.770949 0.070841 O\n0.090054 0.528774 0.172753 O\n0.177834 0.337326 0.328501 O\n0.915426 0.740995 0.835675 O\n0.098568 0.381554 0.679539 O\n0.258601 0.085628 0.668247 O\n0.793633 0.001975 0.751298 O\n0.765864 0.994906 0.573916 O\n0.226280 0.004929 0.423126 O\n0.741296 0.914275 0.332403 O\n0.903594 0.618419 0.318388 O\n0.087423 0.257843 0.170164 O\n0.819614 0.663508 0.676434 O\n0.914961 0.467971 0.826047 O\n0.003044 0.213232 0.921091 O\n0.007224 0.244050 0.567503 O\n0.990909 0.211100 0.742725 O\n0.918066 0.340128 0.336691 O\n0.666440 0.815081 0.174947 O\n0.616611 0.917915 0.828040 O\n0.814171 0.518429 0.173625 O\n0.668643 0.666346 0.025726 O\n0.677648 0.667878 0.527685 O\n0.667655 0.514693 0.671868 O\n0.472935 0.907929 0.322294 O\n0.525254 0.813039 0.679053 O\n0.739548 0.347139 0.832766 O\n0.793200 0.202401 0.256439 O\n0.792166 0.204706 0.077643 O\n0.620348 0.475545 0.322868 O\n0.517915 0.667865 0.175584 O\n0.467149 0.617979 0.826504 O\n0.341410 0.915614 0.838135 O\n0.210091 0.019152 0.066342 O\n0.208742 0.991098 0.244563 O\n0.344956 0.740374 0.334888 O\n0.237822 0.759069 0.564867 O\n0.208488 0.797288 0.744681 O\n",
"nsites": 86,
"nelements": 4,
"elements": [
"Li",
"V",
"P",
"O"
],
"chemical_system": "Li-O-P-V",
"density": 2.508643561914531,
"density_atomic": 0.07336837390421674,
"volume": 1172.1671808110943,
"volume_molar": 8.20808808964742,
"formula_full": "Li6 V6 P16 O58",
"formula_reduced": "Li3V3P8O29",
"formula_anonymous": "A3B3C8D29",
"energy": -656.3601654500001,
"energy_per_atom": -7.632094947093024,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -606.31416545,
"band_gap": 0.2985,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0304544,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:31.427000Z",
"spacegroup": 1
},
{
"id": "mp-17404",
"created_at": "2022-09-04T14:41:55.873576Z",
"structure_string": "Y8 Si8 O28\n1.0\n5.095912 0.000000 0.000000\n0.000000 8.223322 0.000000\n0.000000 0.000000 13.840744\nY Si O\n8 8 28\ndirect\n0.841948 0.509404 0.625689 Y\n0.158052 0.009404 0.374311 Y\n0.658052 0.509404 0.125689 Y\n0.341948 0.009404 0.874311 Y\n0.841948 0.990596 0.625689 Y\n0.158052 0.490596 0.374311 Y\n0.658052 0.990596 0.125689 Y\n0.341948 0.490596 0.874311 Y\n0.125624 0.250000 0.040057 Si\n0.874376 0.750000 0.959943 Si\n0.374376 0.250000 0.540057 Si\n0.625624 0.750000 0.459943 Si\n0.879371 0.250000 0.818882 Si\n0.120629 0.750000 0.181118 Si\n0.620629 0.250000 0.318882 Si\n0.379371 0.750000 0.681118 Si\n0.849616 0.250000 0.099671 O\n0.150384 0.750000 0.900329 O\n0.650384 0.250000 0.599671 O\n0.349616 0.750000 0.400329 O\n0.293172 0.418404 0.047085 O\n0.706828 0.918404 0.952915 O\n0.206828 0.418404 0.547085 O\n0.793172 0.918404 0.452915 O\n0.293172 0.081596 0.047085 O\n0.706828 0.581596 0.952915 O\n0.206828 0.081596 0.547085 O\n0.793172 0.581596 0.452915 O\n0.064455 0.250000 0.919671 O\n0.935545 0.750000 0.080329 O\n0.435545 0.250000 0.419671 O\n0.564455 0.750000 0.580329 O\n0.489350 0.585589 0.732728 O\n0.510650 0.085589 0.267272 O\n0.010650 0.585589 0.232728 O\n0.989350 0.085589 0.767272 O\n0.489350 0.914411 0.732728 O\n0.510650 0.414411 0.267272 O\n0.010650 0.914411 0.232728 O\n0.989350 0.414411 0.767272 O\n0.068917 0.750000 0.654901 O\n0.931083 0.250000 0.345099 O\n0.431083 0.750000 0.154901 O\n0.568917 0.250000 0.845099 O\n",
"nsites": 44,
"nelements": 3,
"elements": [
"Y",
"Si",
"O"
],
"chemical_system": "O-Si-Y",
"density": 3.962137549101192,
"density_atomic": 0.0758619539750474,
"volume": 580.000879155743,
"volume_molar": 7.938288489090078,
"formula_full": "Y8 Si8 O28",
"formula_reduced": "Y2Si2O7",
"formula_anonymous": "A2B2C7",
"energy": -394.51691607,
"energy_per_atom": -8.966293547045455,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -375.28091607,
"band_gap": 4.9949,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0063695,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:30.817000Z",
"spacegroup": 62
},
{
"id": "mp-37108",
"created_at": "2022-09-04T14:41:56.436581Z",
"structure_string": "Sr2 Nd4 S8\n1.0\n-4.352676 4.352676 4.347229\n4.352676 -4.352676 4.347229\n4.352676 4.352676 -4.347229\nSr Nd S\n2 4 8\ndirect\n0.250000 0.750000 0.500000 Sr\n0.000000 0.000000 0.000000 Sr\n0.497889 0.875000 0.122889 Nd\n0.125000 0.247889 0.622889 Nd\n0.752111 0.375000 0.877111 Nd\n0.625000 0.502111 0.377111 Nd\n0.017224 0.614502 0.748720 S\n0.384217 0.135498 0.902722 S\n0.864502 0.767224 0.248720 S\n0.731496 0.982776 0.597278 S\n0.865783 0.268504 0.251280 S\n0.385498 0.134217 0.402722 S\n0.232776 0.481496 0.097278 S\n0.518504 0.615783 0.751280 S\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Sr",
"Nd",
"S"
],
"chemical_system": "Nd-S-Sr",
"density": 5.084379773336236,
"density_atomic": 0.042495490316589314,
"volume": 329.4467223627893,
"volume_molar": 14.171246678495406,
"formula_full": "Sr2 Nd4 S8",
"formula_reduced": "Sr(NdS2)2",
"formula_anonymous": "AB2C4",
"energy": -88.67756757000001,
"energy_per_atom": -6.334111969285715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -84.65356757,
"band_gap": 2.1032,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0010841,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:30.336000Z",
"spacegroup": 122
},
{
"id": "mp-756298",
"created_at": "2022-09-04T14:41:56.701897Z",
"structure_string": "Li4 Mn4 O6\n1.0\n-2.655702 0.000000 4.740439\n3.544761 0.000004 4.838061\n0.000004 5.466439 0.000002\nLi Mn O\n4 4 6\ndirect\n0.818351 0.058464 0.654343 Li\n0.318350 0.058458 0.845658 Li\n0.681665 0.941537 0.154360 Li\n0.181665 0.941537 0.345639 Li\n0.232838 0.647049 0.904613 Mn\n0.732828 0.647065 0.595395 Mn\n0.267159 0.352929 0.404616 Mn\n0.767161 0.352934 0.095380 Mn\n0.500000 0.000006 0.500009 O\n0.000006 0.000003 0.999993 O\n0.393553 0.299879 0.040472 O\n0.106439 0.700132 0.540463 O\n0.893552 0.299880 0.459526 O\n0.606434 0.700127 0.959532 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Li",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 3.5190929118878467,
"density_atomic": 0.08637081651659678,
"volume": 162.0917870715023,
"volume_molar": 6.972425412746679,
"formula_full": "Li4 Mn4 O6",
"formula_reduced": "Li2Mn2O3",
"formula_anonymous": "A2B2C3",
"energy": -101.37440774,
"energy_per_atom": -7.241029124285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -90.58040774,
"band_gap": 0.2481,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:33.589000Z",
"spacegroup": 14
},
{
"id": "mp-1193222",
"created_at": "2022-09-04T14:41:55.786485Z",
"structure_string": "Li3 Mg3 Al3 F18\n1.0\n4.230089 -7.326730 0.000000\n4.230089 7.326730 0.000000\n0.000000 0.000000 4.575005\nLi Mg Al F\n3 3 3 18\ndirect\n0.300436 0.300436 0.500000 Li\n0.000000 0.699564 0.500000 Li\n0.699564 0.000000 0.500000 Li\n0.642443 0.642443 0.000000 Mg\n0.000000 0.357557 0.000000 Mg\n0.357557 0.000000 0.000000 Mg\n0.000000 0.000000 0.000000 Al\n0.333333 0.666667 0.494334 Al\n0.666667 0.333333 0.505666 Al\n0.095899 0.208582 0.217810 F\n0.112683 0.904101 0.217810 F\n0.791418 0.887317 0.217810 F\n0.887317 0.791418 0.782190 F\n0.904101 0.112683 0.782190 F\n0.208582 0.095899 0.782190 F\n0.444092 0.872240 0.266657 F\n0.428149 0.555908 0.266657 F\n0.127760 0.571851 0.266657 F\n0.571851 0.127760 0.733343 F\n0.555908 0.428149 0.733343 F\n0.872240 0.444092 0.733343 F\n0.219042 0.460497 0.719476 F\n0.241454 0.780958 0.719476 F\n0.539503 0.758546 0.719476 F\n0.758546 0.539503 0.280524 F\n0.780958 0.241454 0.280524 F\n0.460497 0.219042 0.280524 F\n",
"nsites": 27,
"nelements": 4,
"elements": [
"Li",
"Mg",
"Al",
"F"
],
"chemical_system": "Al-F-Li-Mg",
"density": 3.025293581908551,
"density_atomic": 0.09520998638381546,
"volume": 283.58369773477534,
"volume_molar": 6.32511461111152,
"formula_full": "Li3 Mg3 Al3 F18",
"formula_reduced": "LiMgAlF6",
"formula_anonymous": "ABCD6",
"energy": -156.59982054,
"energy_per_atom": -5.799993353333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -148.28382054,
"band_gap": 7.5661,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0005118,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:27.535000Z",
"spacegroup": 150
},
{
"id": "mp-9774",
"created_at": "2022-09-04T14:41:56.533139Z",
"structure_string": "Ba4 Sb2 O1\n1.0\n-2.665546 2.665546 9.221389\n2.665546 -2.665546 9.221389\n2.665546 2.665546 -9.221389\nBa Sb O\n4 2 1\ndirect\n0.671142 0.671142 0.000000 Ba\n0.328858 0.328858 0.000000 Ba\n0.500000 0.000000 0.500000 Ba\n0.000000 0.500000 0.500000 Ba\n0.862574 0.862574 0.000000 Sb\n0.137426 0.137426 0.000000 Sb\n0.500000 0.500000 0.000000 O\n",
"nsites": 7,
"nelements": 3,
"elements": [
"Ba",
"Sb",
"O"
],
"chemical_system": "Ba-O-Sb",
"density": 5.124792137086197,
"density_atomic": 0.026709720439932836,
"volume": 262.07687256563446,
"volume_molar": 22.546625950440472,
"formula_full": "Ba4 Sb2 O1",
"formula_reduced": "Ba4Sb2O",
"formula_anonymous": "AB2C4",
"energy": -32.42921959,
"energy_per_atom": -4.632745655714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -31.35821959,
"band_gap": 0.6382000000000003,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0038019,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:29.783000Z",
"spacegroup": 139
},
{
"id": "mp-1196233",
"created_at": "2022-09-04T14:41:56.532847Z",
"structure_string": "Eu4 Al12 Pb8 O32\n1.0\n9.609590 0.000000 0.000000\n0.000000 9.609590 0.000000\n0.000000 0.000000 9.609590\nEu Al Pb O\n4 12 8 32\ndirect\n0.250000 0.750000 0.250000 Eu\n0.750000 0.750000 0.750000 Eu\n0.750000 0.250000 0.250000 Eu\n0.250000 0.250000 0.750000 Eu\n0.000000 0.500000 0.250000 Al\n0.000000 0.500000 0.750000 Al\n0.750000 0.500000 0.000000 Al\n0.250000 0.500000 0.000000 Al\n0.250000 0.000000 0.500000 Al\n0.750000 0.000000 0.500000 Al\n0.000000 0.750000 0.500000 Al\n0.000000 0.250000 0.500000 Al\n0.500000 0.250000 0.000000 Al\n0.500000 0.750000 0.000000 Al\n0.500000 0.000000 0.750000 Al\n0.500000 0.000000 0.250000 Al\n0.365046 0.634954 0.634954 Pb\n0.634954 0.634954 0.365046 Pb\n0.634954 0.365046 0.634954 Pb\n0.365046 0.365046 0.365046 Pb\n0.134954 0.865046 0.865046 Pb\n0.865046 0.865046 0.134954 Pb\n0.865046 0.134954 0.865046 Pb\n0.134954 0.134954 0.134954 Pb\n0.890210 0.109790 0.109790 O\n0.109790 0.109790 0.890210 O\n0.109790 0.890210 0.109790 O\n0.890210 0.890210 0.890210 O\n0.609790 0.390210 0.390210 O\n0.390210 0.390210 0.609790 O\n0.390210 0.609790 0.390210 O\n0.609790 0.609790 0.609790 O\n0.156989 0.488084 0.843011 O\n0.843011 0.488084 0.156989 O\n0.843011 0.511916 0.843011 O\n0.156989 0.511916 0.156989 O\n0.843011 0.156989 0.488084 O\n0.156989 0.843011 0.488084 O\n0.843011 0.843011 0.511916 O\n0.156989 0.156989 0.511916 O\n0.488084 0.843011 0.156989 O\n0.488084 0.156989 0.843011 O\n0.511916 0.843011 0.843011 O\n0.511916 0.156989 0.156989 O\n0.343011 0.011916 0.656989 O\n0.656989 0.011916 0.343011 O\n0.656989 0.988084 0.656989 O\n0.343011 0.988084 0.343011 O\n0.656989 0.343011 0.011916 O\n0.343011 0.656989 0.011916 O\n0.656989 0.656989 0.988084 O\n0.343011 0.343011 0.988084 O\n0.011916 0.656989 0.343011 O\n0.011916 0.343011 0.656989 O\n0.988084 0.656989 0.656989 O\n0.988084 0.343011 0.343011 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Eu",
"Al",
"Pb",
"O"
],
"chemical_system": "Al-Eu-O-Pb",
"density": 5.803185251307149,
"density_atomic": 0.06310640659241637,
"volume": 887.3900927632543,
"volume_molar": 9.542835799374597,
"formula_full": "Eu4 Al12 Pb8 O32",
"formula_reduced": "EuAl3(PbO4)2",
"formula_anonymous": "AB2C3D8",
"energy": -434.60824722,
"energy_per_atom": -7.7608615575,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -412.62424722,
"band_gap": 0.0783999999999998,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 23.9829997,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:34.299000Z",
"spacegroup": 224
},
{
"id": "mp-765627",
"created_at": "2022-09-04T14:41:56.540753Z",
"structure_string": "Li4 Fe4 P4 O16\n1.0\n5.309917 0.000000 0.000000\n0.000000 8.160698 0.000000\n0.000000 2.189244 8.226664\nLi Fe P O\n4 4 4 16\ndirect\n0.340156 0.129913 0.212466 Li\n0.824814 0.634238 0.383906 Li\n0.659844 0.129913 0.712466 Li\n0.175186 0.634238 0.883906 Li\n0.845636 0.034007 0.074787 Fe\n0.324662 0.512750 0.261719 Fe\n0.154364 0.034007 0.574787 Fe\n0.675338 0.512750 0.761719 Fe\n0.675604 0.748824 0.007979 P\n0.825263 0.261548 0.333506 P\n0.324396 0.748824 0.507979 P\n0.174737 0.261548 0.833506 P\n0.188170 0.128366 0.001857 O\n0.401281 0.681974 0.048211 O\n0.701813 0.185780 0.201678 O\n0.111386 0.297534 0.294465 O\n0.805702 0.772384 0.165046 O\n0.681284 0.423119 0.341898 O\n0.811830 0.128366 0.501857 O\n0.180819 0.620607 0.434215 O\n0.315634 0.930156 0.392066 O\n0.598719 0.681974 0.548211 O\n0.298187 0.185780 0.701678 O\n0.888614 0.297534 0.794465 O\n0.194298 0.772384 0.665046 O\n0.318716 0.423119 0.841898 O\n0.819181 0.620607 0.934215 O\n0.684366 0.930156 0.892066 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Li-O-P",
"density": 2.9394083623387695,
"density_atomic": 0.07854512451006691,
"volume": 356.48297936571885,
"volume_molar": 7.667109572444765,
"formula_full": "Li4 Fe4 P4 O16",
"formula_reduced": "LiFePO4",
"formula_anonymous": "ABCD4",
"energy": -210.34123334,
"energy_per_atom": -7.512186905,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -190.32523334,
"band_gap": 3.3899,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 15.9997988,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:29.472000Z",
"spacegroup": 7
},
{
"id": "mp-1034697",
"created_at": "2022-09-04T14:41:55.733562Z",
"structure_string": "Ce1 Mg14 B1 O16\n1.0\n8.753955 0.000000 0.000000\n0.000000 8.786136 0.000000\n-0.000000 0.000000 4.366105\nCe Mg B O\n1 14 1 16\ndirect\n0.000000 0.000000 0.000000 Ce\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.000000 Mg\n0.000000 0.273136 0.500000 Mg\n0.000000 0.726864 0.500000 Mg\n0.500000 0.255255 0.500000 Mg\n0.500000 0.744745 0.500000 Mg\n0.266871 0.000000 0.500000 Mg\n0.248624 0.500000 0.500000 Mg\n0.733129 0.000000 0.500000 Mg\n0.751376 0.500000 0.500000 Mg\n0.256240 0.264282 -0.000000 Mg\n0.256240 0.735718 -0.000000 Mg\n0.743760 0.264282 0.000000 Mg\n0.743760 0.735718 0.000000 Mg\n0.000000 0.500000 0.000000 B\n0.266971 0.000000 -0.000000 O\n0.270251 0.500000 0.000000 O\n0.733029 0.000000 -0.000000 O\n0.729749 0.500000 -0.000000 O\n0.248366 0.249614 0.500000 O\n0.248366 0.750386 0.500000 O\n0.751634 0.249614 0.500000 O\n0.751634 0.750386 0.500000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.254839 0.000000 O\n0.000000 0.745161 0.000000 O\n0.500000 0.249050 0.000000 O\n0.500000 0.750950 -0.000000 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Ce",
"Mg",
"B",
"O"
],
"chemical_system": "B-Ce-Mg-O",
"density": 3.6947259439580975,
"density_atomic": 0.0952913701139124,
"volume": 335.8121513180767,
"volume_molar": 6.319712637987117,
"formula_full": "Ce1 Mg14 B1 O16",
"formula_reduced": "CeMg14BO16",
"formula_anonymous": "ABC14D16",
"energy": -201.81708752,
"energy_per_atom": -6.306783985,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -190.82508752,
"band_gap": 0.2949999999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 0.8334971,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:37.869000Z",
"spacegroup": 47
},
{
"id": "mp-530787",
"created_at": "2022-09-04T14:41:57.490655Z",
"structure_string": "Y6 Zr22 O53\n1.0\n3.627439 0.000000 0.000000\n0.000000 3.731409 0.000000\n0.000000 0.000000 74.429375\nY Zr O\n6 22 53\ndirect\n0.500000 0.500000 0.604074 Y\n0.500000 0.500000 0.747973 Y\n0.500000 0.500000 0.681006 Y\n0.500000 0.500000 0.891200 Y\n0.500000 0.500000 0.824239 Y\n0.500000 0.500000 0.966869 Y\n0.000000 0.000000 0.001366 Zr\n0.500000 0.500000 0.107298 Zr\n0.500000 0.500000 0.036320 Zr\n0.500000 0.500000 0.250080 Zr\n0.500000 0.500000 0.178627 Zr\n0.500000 0.500000 0.393138 Zr\n0.500000 0.500000 0.321590 Zr\n0.500000 0.500000 0.464568 Zr\n0.500000 0.500000 0.535383 Zr\n0.000000 0.000000 0.072091 Zr\n0.000000 0.000000 0.143309 Zr\n0.000000 0.000000 0.286211 Zr\n0.000000 0.000000 0.357745 Zr\n0.000000 0.000000 0.214722 Zr\n0.000000 0.000000 0.500397 Zr\n0.000000 0.000000 0.570470 Zr\n0.000000 0.000000 0.429257 Zr\n0.000000 0.000000 0.639199 Zr\n0.000000 0.000000 0.714593 Zr\n0.000000 0.000000 0.782853 Zr\n0.000000 0.000000 0.926122 Zr\n0.000000 0.000000 0.857807 Zr\n0.000000 0.500000 0.014831 O\n0.000000 0.500000 0.050085 O\n0.000000 0.500000 0.085306 O\n0.000000 0.500000 0.120946 O\n0.000000 0.500000 0.156454 O\n0.000000 0.500000 0.192243 O\n0.000000 0.500000 0.263685 O\n0.000000 0.500000 0.299330 O\n0.000000 0.500000 0.335197 O\n0.000000 0.500000 0.370879 O\n0.000000 0.500000 0.406791 O\n0.000000 0.500000 0.478458 O\n0.000000 0.500000 0.550273 O\n0.000000 0.500000 0.629130 O\n0.000000 0.500000 0.695977 O\n0.000000 0.500000 0.773046 O\n0.000000 0.500000 0.839102 O\n0.000000 0.500000 0.916145 O\n0.000000 0.500000 0.980386 O\n0.500000 0.000000 0.022254 O\n0.500000 0.000000 0.093435 O\n0.500000 0.000000 0.164821 O\n0.500000 0.000000 0.236291 O\n0.500000 0.000000 0.307804 O\n0.500000 0.000000 0.379328 O\n0.500000 0.000000 0.520726 O\n0.500000 0.000000 0.588328 O\n0.500000 0.000000 0.659724 O\n0.500000 0.000000 0.450602 O\n0.500000 0.000000 0.731649 O\n0.500000 0.000000 0.803149 O\n0.500000 0.000000 0.874966 O\n0.500000 0.000000 0.946596 O\n0.500000 0.000000 0.128998 O\n0.500000 0.000000 0.057684 O\n0.500000 0.000000 0.200440 O\n0.500000 0.000000 0.271938 O\n0.500000 0.000000 0.343466 O\n0.500000 0.000000 0.485750 O\n0.500000 0.000000 0.624478 O\n0.500000 0.000000 0.414921 O\n0.500000 0.000000 0.554627 O\n0.500000 0.000000 0.767981 O\n0.500000 0.000000 0.697937 O\n0.500000 0.000000 0.841239 O\n0.500000 0.000000 0.911359 O\n0.500000 0.000000 0.986611 O\n0.000000 0.500000 0.227845 O\n0.000000 0.500000 0.442509 O\n0.000000 0.500000 0.514188 O\n0.000000 0.500000 0.586018 O\n0.000000 0.500000 0.730799 O\n0.000000 0.500000 0.873909 O\n",
"nsites": 81,
"nelements": 3,
"elements": [
"Y",
"Zr",
"O"
],
"chemical_system": "O-Y-Zr",
"density": 5.584928535889376,
"density_atomic": 0.08040215220195399,
"volume": 1007.4357188417587,
"volume_molar": 7.4900243277985865,
"formula_full": "Y6 Zr22 O53",
"formula_reduced": "Y6Zr22O53",
"formula_anonymous": "A6B22C53",
"energy": -792.1618554700001,
"energy_per_atom": -9.779775993456791,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -755.75085547,
"band_gap": 0.0107999999999996,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001286,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:33.214000Z",
"spacegroup": 25
}
]
}