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=-formation_energy&page=10224",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formation_energy&page=10222",
"results": [
{
"id": "mp-1249986",
"created_at": "2022-09-04T14:45:35.740160Z",
"structure_string": "Mg6 Si8 Sb4 O28\n1.0\n4.126907 8.570158 0.000000\n-4.126907 8.570158 0.000000\n0.000000 5.900871 8.706195\nMg Si Sb O\n6 8 4 28\ndirect\n0.033481 0.305249 0.103496 Mg\n0.694751 0.966519 0.396504 Mg\n0.305249 0.033481 0.603496 Mg\n0.412900 0.587100 0.750000 Mg\n0.966519 0.694751 0.896504 Mg\n0.587100 0.412900 0.250000 Mg\n0.528044 0.084664 0.713178 Si\n0.084664 0.528044 0.213178 Si\n0.490707 0.267481 0.116482 Si\n0.267481 0.490707 0.616482 Si\n0.915336 0.471956 0.786822 Si\n0.509293 0.732519 0.883518 Si\n0.732519 0.509293 0.383518 Si\n0.471956 0.915336 0.286822 Si\n0.795819 0.204181 0.750000 Sb\n0.204181 0.795819 0.250000 Sb\n0.000000 0.000000 0.000000 Sb\n0.000000 0.000000 0.500000 Sb\n0.807938 0.345277 0.308464 O\n0.939043 0.897103 0.400973 O\n0.500474 0.606616 0.060239 O\n0.897103 0.939043 0.900973 O\n0.264347 0.955864 0.311944 O\n0.076847 0.505685 0.631098 O\n0.606616 0.500474 0.560239 O\n0.044136 0.735653 0.188056 O\n0.923153 0.494315 0.368902 O\n0.628990 0.708019 0.256520 O\n0.060957 0.102897 0.599027 O\n0.735653 0.044136 0.688056 O\n0.494315 0.923153 0.868902 O\n0.345277 0.807938 0.808464 O\n0.708019 0.628990 0.756520 O\n0.955864 0.264347 0.811944 O\n0.922407 0.493844 0.927311 O\n0.371010 0.291981 0.743480 O\n0.506156 0.077593 0.572689 O\n0.291981 0.371010 0.243480 O\n0.505685 0.076847 0.131098 O\n0.102897 0.060957 0.099027 O\n0.493844 0.922407 0.427311 O\n0.499526 0.393384 0.939761 O\n0.077593 0.506156 0.072689 O\n0.393384 0.499526 0.439761 O\n0.654723 0.192062 0.191536 O\n0.192062 0.654723 0.691536 O\n",
"nsites": 46,
"nelements": 4,
"elements": [
"Mg",
"Si",
"Sb",
"O"
],
"chemical_system": "Mg-O-Sb-Si",
"density": 3.5201928129349693,
"density_atomic": 0.07469403743848826,
"volume": 615.8456762747861,
"volume_molar": 8.062411628182945,
"formula_full": "Mg6 Si8 Sb4 O28",
"formula_reduced": "Mg3Si4(SbO7)2",
"formula_anonymous": "A2B3C4D14",
"energy": -333.89257373,
"energy_per_atom": -7.258534211521739,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -314.65657373,
"band_gap": 1.9461000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0017032,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:09.326000Z",
"spacegroup": 15
},
{
"id": "mp-3923",
"created_at": "2022-09-04T14:45:35.841191Z",
"structure_string": "Th2 Mn1 N3\n1.0\n-1.773789 1.928864 6.354782\n1.773789 -1.928864 6.354782\n1.773789 1.928864 -6.354782\nTh Mn N\n2 1 3\ndirect\n0.644312 0.644312 0.000000 Th\n0.355688 0.355688 0.000000 Th\n0.000000 0.000000 0.000000 Mn\n0.837316 0.837316 0.000000 N\n0.162684 0.162684 0.000000 N\n0.500000 0.000000 0.500000 N\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Th",
"Mn",
"N"
],
"chemical_system": "Mn-N-Th",
"density": 10.71209143417067,
"density_atomic": 0.06899014177630583,
"volume": 86.96894723675807,
"volume_molar": 8.728987366812836,
"formula_full": "Th2 Mn1 N3",
"formula_reduced": "Th2MnN3",
"formula_anonymous": "AB2C3",
"energy": -58.1661711,
"energy_per_atom": -9.69436185,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -57.0831711,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.3150855,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:07.797000Z",
"spacegroup": 71
},
{
"id": "mp-1112891",
"created_at": "2022-09-04T14:45:35.854953Z",
"structure_string": "Cs2 In1 As1 I6\n1.0\n0.000000 6.123540 6.123540\n6.123540 0.000000 6.123540\n6.123540 6.123540 0.000000\nCs In As I\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 In\n0.000000 0.000000 0.000000 As\n0.762406 0.237594 0.237594 I\n0.237594 0.237594 0.762406 I\n0.237594 0.762406 0.762406 I\n0.237594 0.762406 0.237594 I\n0.762406 0.237594 0.762406 I\n0.762406 0.762406 0.237594 I\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Cs",
"In",
"As",
"I"
],
"chemical_system": "As-Cs-I-In",
"density": 4.400417777922362,
"density_atomic": 0.021775208750699566,
"volume": 459.23784770507575,
"volume_molar": 27.65594961199409,
"formula_full": "Cs2 In1 As1 I6",
"formula_reduced": "Cs2InAsI6",
"formula_anonymous": "ABC2D6",
"energy": -28.77335124,
"energy_per_atom": -2.877335124,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -26.49935124,
"band_gap": 0.129,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0004291,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:06.782000Z",
"spacegroup": 225
},
{
"id": "mp-1183922",
"created_at": "2022-09-04T14:45:35.926844Z",
"structure_string": "Cs1 Nd1 O3\n1.0\n4.717574 0.000000 0.000000\n0.000000 4.717574 0.000000\n0.000000 0.000000 4.717574\nCs Nd O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Cs\n0.500000 0.500000 0.500000 Nd\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Cs",
"Nd",
"O"
],
"chemical_system": "Cs-Nd-O",
"density": 5.142459551389267,
"density_atomic": 0.04762268094438373,
"volume": 104.99198912886199,
"volume_molar": 12.645530744127933,
"formula_full": "Cs1 Nd1 O3",
"formula_reduced": "CsNdO3",
"formula_anonymous": "ABC3",
"energy": -31.257075910000005,
"energy_per_atom": -6.251415182000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -29.19607591,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0020867,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:07.925000Z",
"spacegroup": 221
},
{
"id": "mp-698589",
"created_at": "2022-09-04T14:45:35.656164Z",
"structure_string": "Ga16 Co8 O32\n1.0\n2.991500 5.155220 0.000000\n-2.991500 5.155220 0.000000\n0.000000 3.317431 19.421933\nGa Co O\n16 8 32\ndirect\n0.849183 0.849183 0.969397 Ga\n0.878445 0.372782 0.873745 Ga\n0.600015 0.600015 0.716427 Ga\n0.499339 0.499339 0.001956 Ga\n0.372782 0.878445 0.873745 Ga\n0.628516 0.124156 0.625090 Ga\n0.124156 0.628516 0.625090 Ga\n0.349417 0.349417 0.469713 Ga\n0.382078 0.871737 0.374727 Ga\n0.871737 0.382078 0.374727 Ga\n0.900639 0.900639 0.782042 Ga\n0.999300 0.999300 0.502620 Ga\n0.099467 0.099467 0.219608 Ga\n0.131933 0.621930 0.124443 Ga\n0.749312 0.749312 0.252107 Ga\n0.621930 0.131933 0.124443 Ga\n0.373786 0.373786 0.872552 Co\n0.250426 0.250426 0.749595 Co\n0.124683 0.124683 0.626568 Co\n0.873050 0.873050 0.374941 Co\n0.652299 0.652299 0.532381 Co\n0.623097 0.623097 0.124670 Co\n0.402553 0.402553 0.281160 Co\n0.152857 0.152857 0.029813 Co\n0.679266 0.679266 0.936674 O\n0.566711 0.566711 0.816773 O\n0.683109 0.208848 0.936629 O\n0.208848 0.683109 0.936629 O\n0.550108 0.055647 0.815406 O\n0.434550 0.434550 0.683444 O\n0.183015 0.183015 0.926672 O\n0.055647 0.550108 0.815406 O\n0.443262 0.952597 0.684203 O\n0.317217 0.317217 0.567220 O\n0.064078 0.064078 0.815745 O\n0.952597 0.443262 0.684203 O\n0.180278 0.180278 0.436091 O\n0.278552 0.820046 0.565102 O\n0.933188 0.933188 0.685191 O\n0.065349 0.065349 0.317840 O\n0.185941 0.709128 0.437153 O\n0.820046 0.278552 0.565102 O\n0.825967 0.825967 0.565677 O\n0.709128 0.185941 0.437153 O\n0.030523 0.567013 0.313559 O\n0.930448 0.930448 0.186029 O\n0.567013 0.030523 0.313559 O\n0.684057 0.684057 0.430179 O\n0.815419 0.815419 0.067824 O\n0.935951 0.458671 0.186923 O\n0.458671 0.935951 0.186923 O\n0.574207 0.574207 0.314810 O\n0.781307 0.316502 0.063222 O\n0.316502 0.781307 0.063222 O\n0.434223 0.434223 0.179383 O\n0.323822 0.323822 0.064499 O\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Ga",
"Co",
"O"
],
"chemical_system": "Co-Ga-O",
"density": 5.818430473432702,
"density_atomic": 0.09348229567243488,
"volume": 599.0439109050754,
"volume_molar": 6.4420120587344,
"formula_full": "Ga16 Co8 O32",
"formula_reduced": "Ga2CoO4",
"formula_anonymous": "AB2C4",
"energy": -363.27507828,
"energy_per_atom": -6.4870549692857145,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -328.18707828,
"band_gap": 0.7034000000000002,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 0.2852423,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:08.387000Z",
"spacegroup": 8
},
{
"id": "mp-11902",
"created_at": "2022-09-04T14:45:35.662600Z",
"structure_string": "Ba4 Ge2 Se8\n1.0\n7.180042 0.000000 0.000000\n0.000000 7.218775 0.000000\n0.000000 2.941666 8.784710\nBa Ge Se\n4 2 8\ndirect\n0.250000 0.274028 0.929344 Ba\n0.750000 0.725972 0.070656 Ba\n0.250000 0.221233 0.450289 Ba\n0.750000 0.778767 0.549711 Ba\n0.750000 0.211900 0.707069 Ge\n0.250000 0.788100 0.292931 Ge\n0.008617 0.996134 0.768165 Se\n0.508617 0.003866 0.231835 Se\n0.991383 0.003866 0.231835 Se\n0.491383 0.996134 0.768165 Se\n0.750000 0.373582 0.438888 Se\n0.250000 0.626418 0.561112 Se\n0.750000 0.411881 0.869324 Se\n0.250000 0.588119 0.130676 Se\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Ba",
"Ge",
"Se"
],
"chemical_system": "Ba-Ge-Se",
"density": 4.836848327794362,
"density_atomic": 0.03074752166586247,
"volume": 455.3212500226821,
"volume_molar": 19.585776133255315,
"formula_full": "Ba4 Ge2 Se8",
"formula_reduced": "Ba2GeSe4",
"formula_anonymous": "AB2C4",
"energy": -67.61554427,
"energy_per_atom": -4.829681733571428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -63.83954427,
"band_gap": 1.4121,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1.53e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:04.308000Z",
"spacegroup": 11
},
{
"id": "mp-763192",
"created_at": "2022-09-04T14:45:35.664563Z",
"structure_string": "V6 O3 F15\n1.0\n5.277819 0.000000 0.000000\n0.000886 5.468733 0.000000\n-2.620950 -2.144924 11.167972\nV O F\n6 3 15\ndirect\n0.167937 0.168595 0.337393 V\n0.353110 0.342524 0.685329 V\n0.496372 0.506506 0.012558 V\n0.665379 0.666447 0.332381 V\n0.997411 0.997781 0.995658 V\n0.835998 0.825708 0.651204 V\n0.494803 0.414788 0.831402 O\n0.833994 0.754667 0.505119 O\n0.497955 0.579128 0.159524 O\n0.820860 0.912174 0.824696 F\n0.616024 0.119233 0.635296 F\n0.517076 0.617241 0.635753 F\n0.163430 0.255006 0.508798 F\n0.815098 0.709648 0.027355 F\n0.149321 0.048487 0.699138 F\n0.955246 0.450114 0.302733 F\n0.283054 0.781917 0.963316 F\n0.713836 0.213899 0.028735 F\n0.180838 0.286452 0.964500 F\n0.846109 0.950563 0.301413 F\n0.048527 0.548868 0.698685 F\n0.487457 0.385453 0.367536 F\n0.376701 0.881594 0.365573 F\n0.183466 0.083203 0.165906 F\n",
"nsites": 24,
"nelements": 3,
"elements": [
"V",
"O",
"F"
],
"chemical_system": "F-O-V",
"density": 3.2898666341389595,
"density_atomic": 0.07445531626218099,
"volume": 322.3409852358738,
"volume_molar": 8.088261607531308,
"formula_full": "V6 O3 F15",
"formula_reduced": "V2OF5",
"formula_anonymous": "AB2C5",
"energy": -170.9809084,
"energy_per_atom": -7.1242045166666665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -151.7899084,
"band_gap": 1.2993,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.9999965,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:05.216000Z",
"spacegroup": 1
},
{
"id": "mp-568137",
"created_at": "2022-09-04T14:45:35.667203Z",
"structure_string": "Cs3 Mg2 Cl7\n1.0\n-2.574330 2.574330 13.616044\n2.574330 -2.574330 13.616044\n2.574330 2.574330 -13.616044\nCs Mg Cl\n3 2 7\ndirect\n0.184541 0.184541 0.000000 Cs\n0.815459 0.815459 0.000000 Cs\n0.000000 0.000000 0.000000 Cs\n0.403982 0.403982 0.000000 Mg\n0.596018 0.596018 0.000000 Mg\n0.905455 0.405455 0.500000 Cl\n0.312245 0.312245 0.000000 Cl\n0.405455 0.905455 0.500000 Cl\n0.594545 0.094545 0.500000 Cl\n0.687755 0.687755 0.000000 Cl\n0.094545 0.594545 0.500000 Cl\n0.500000 0.500000 0.000000 Cl\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Cs",
"Mg",
"Cl"
],
"chemical_system": "Cl-Cs-Mg",
"density": 3.199670133797605,
"density_atomic": 0.03324618927166877,
"volume": 360.94362279968055,
"volume_molar": 18.113777524366846,
"formula_full": "Cs3 Mg2 Cl7",
"formula_reduced": "Cs3Mg2Cl7",
"formula_anonymous": "A2B3C7",
"energy": -46.28712878,
"energy_per_atom": -3.857260731666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -41.98912878,
"band_gap": 4.3798,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005212,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:12.235000Z",
"spacegroup": 139
},
{
"id": "mp-754933",
"created_at": "2022-09-04T14:45:35.667929Z",
"structure_string": "Sm1 Tl1 O2\n1.0\n6.593512 -1.805784 0.000000\n6.593512 1.805784 0.000000\n6.098956 0.000000 3.088363\nSm Tl O\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Sm\n0.000000 0.000000 0.000000 Tl\n0.225297 0.225297 0.225297 O\n0.774703 0.774703 0.774703 O\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Sm",
"Tl",
"O"
],
"chemical_system": "O-Sm-Tl",
"density": 8.732319362271216,
"density_atomic": 0.054389999308628395,
"volume": 73.5429316206195,
"volume_molar": 11.072147153060637,
"formula_full": "Sm1 Tl1 O2",
"formula_reduced": "SmTlO2",
"formula_anonymous": "ABC2",
"energy": -27.4649687,
"energy_per_atom": -6.866242175,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -26.0909687,
"band_gap": 1.7217000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001755,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:07.190000Z",
"spacegroup": 166
},
{
"id": "mp-1221359",
"created_at": "2022-09-04T14:45:35.674124Z",
"structure_string": "Na4 W6 Se2 O28\n1.0\n-3.676647 -6.368139 0.026641\n-3.721685 6.394142 -0.013321\n0.025596 0.044334 -12.509597\nNa W Se O\n4 6 2 28\ndirect\n0.494045 0.004480 0.245197 Na\n0.504902 0.500691 0.245657 Na\n0.489564 0.995520 0.745197 Na\n0.004211 0.499309 0.745657 Na\n0.823930 0.163914 0.502925 W\n0.336893 0.174112 0.504657 W\n0.833712 0.661833 0.502997 W\n0.660016 0.836086 0.002925 W\n0.162782 0.825888 0.004657 W\n0.171879 0.338167 0.002997 W\n0.004459 0.996585 0.731263 Se\n0.007875 0.003415 0.231263 Se\n0.753213 0.875654 0.495113 O\n0.117525 0.242654 0.493559 O\n0.124401 0.878295 0.492516 O\n0.877558 0.124346 0.995113 O\n0.874871 0.757346 0.993559 O\n0.246106 0.121705 0.992516 O\n0.542556 0.091556 0.550342 O\n0.543267 0.457261 0.544457 O\n0.909403 0.452735 0.545595 O\n0.450999 0.908444 0.050342 O\n0.086005 0.542739 0.044457 O\n0.456667 0.547265 0.045595 O\n0.332730 0.667340 0.341871 O\n0.665391 0.332660 0.841871 O\n0.251313 0.119036 0.672234 O\n0.888977 0.751285 0.672624 O\n0.874035 0.119725 0.675135 O\n0.132277 0.880964 0.172234 O\n0.137692 0.248715 0.172624 O\n0.754311 0.880275 0.175135 O\n0.697441 0.349818 0.154840 O\n0.347623 0.650182 0.654840 O\n0.779875 0.186395 0.366176 O\n0.393797 0.199097 0.364793 O\n0.794840 0.604160 0.364951 O\n0.593479 0.813605 0.866176 O\n0.194700 0.800903 0.864793 O\n0.190680 0.395840 0.864951 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Na",
"W",
"Se",
"O"
],
"chemical_system": "Na-O-Se-W",
"density": 5.063789314747921,
"density_atomic": 0.06773238599420643,
"volume": 590.5594408474175,
"volume_molar": 8.891080199825103,
"formula_full": "Na4 W6 Se2 O28",
"formula_reduced": "Na2W3SeO14",
"formula_anonymous": "AB2C3D14",
"energy": -293.75390996,
"energy_per_atom": -7.343847749,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -247.88990996,
"band_gap": 0.0234999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.998415,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:11.902000Z",
"spacegroup": 9
},
{
"id": "mp-601348",
"created_at": "2022-09-04T14:45:35.676544Z",
"structure_string": "Lu4 P8 H16 N4 O28\n1.0\n10.993712 0.000000 0.000000\n0.000000 7.734019 0.000000\n0.000000 2.434135 8.403867\nLu P H N O\n4 8 16 4 28\ndirect\n0.399615 0.764348 0.756407 Lu\n0.899615 0.235652 0.743593 Lu\n0.600385 0.235652 0.243593 Lu\n0.100385 0.764348 0.256407 Lu\n0.400381 0.871986 0.323910 P\n0.900381 0.128014 0.176090 P\n0.599619 0.128014 0.676090 P\n0.099619 0.871986 0.823910 P\n0.365751 0.566267 0.188354 P\n0.865751 0.433733 0.311646 P\n0.634249 0.433733 0.811646 P\n0.134249 0.566267 0.688354 P\n0.297812 0.157937 0.049289 H\n0.797812 0.842063 0.450711 H\n0.702188 0.842063 0.950711 H\n0.202188 0.157937 0.549289 H\n0.415582 0.177487 0.925665 H\n0.915582 0.822513 0.574335 H\n0.584418 0.822513 0.074335 H\n0.084418 0.177487 0.425665 H\n0.283601 0.099120 0.879419 H\n0.783601 0.900880 0.620581 H\n0.716399 0.900880 0.120581 H\n0.216399 0.099120 0.379419 H\n0.297489 0.322671 0.868161 H\n0.797489 0.677329 0.631839 H\n0.702511 0.677329 0.131839 H\n0.202511 0.322671 0.368161 H\n0.322771 0.191178 0.931145 N\n0.822771 0.808822 0.568855 N\n0.677229 0.808822 0.068855 N\n0.177229 0.191178 0.431145 N\n0.407449 0.850420 0.501239 O\n0.907449 0.149580 0.998761 O\n0.592551 0.149580 0.498761 O\n0.092551 0.850420 0.001239 O\n0.228380 0.927841 0.757048 O\n0.728380 0.072159 0.742952 O\n0.771620 0.072159 0.242952 O\n0.271620 0.927841 0.257048 O\n0.385175 0.678119 0.016658 O\n0.885175 0.321881 0.483342 O\n0.614825 0.321881 0.983342 O\n0.114825 0.678119 0.516658 O\n0.502699 0.001397 0.772696 O\n0.002699 0.998603 0.727304 O\n0.497301 0.998603 0.227304 O\n0.997301 0.001397 0.272696 O\n0.569512 0.614973 0.771488 O\n0.069512 0.385027 0.728512 O\n0.430488 0.385027 0.228512 O\n0.930488 0.614973 0.271488 O\n0.268716 0.545785 0.740188 O\n0.768716 0.454215 0.759812 O\n0.731284 0.454215 0.259812 O\n0.231284 0.545785 0.240188 O\n0.431898 0.675581 0.300379 O\n0.931898 0.324419 0.199621 O\n0.568102 0.324419 0.699621 O\n0.068102 0.675581 0.800379 O\n",
"nsites": 60,
"nelements": 5,
"elements": [
"Lu",
"P",
"H",
"N",
"O"
],
"chemical_system": "H-Lu-N-O-P",
"density": 3.4110318981781345,
"density_atomic": 0.08396967831937613,
"volume": 714.5436448117833,
"volume_molar": 7.171804013700005,
"formula_full": "Lu4 P8 H16 N4 O28",
"formula_reduced": "LuP2H4NO7",
"formula_anonymous": "ABC2D4E7",
"energy": -427.2357001,
"energy_per_atom": -7.120595001666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -406.5557001,
"band_gap": 4.999899999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0020182,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:09.318000Z",
"spacegroup": 14
},
{
"id": "mp-1227713",
"created_at": "2022-09-04T14:45:36.429498Z",
"structure_string": "Ca4 Tl4 O10\n1.0\n1.700902 -5.667084 0.000000\n1.700902 5.667084 0.000000\n0.000000 0.000000 13.684665\nCa Tl O\n4 4 10\ndirect\n0.970624 0.029376 0.258017 Ca\n0.029376 0.970624 0.758017 Ca\n0.222662 0.777338 0.112243 Ca\n0.777338 0.222662 0.612243 Ca\n0.494507 0.505493 0.003357 Tl\n0.505493 0.494507 0.503357 Tl\n0.765888 0.234112 0.886021 Tl\n0.234112 0.765888 0.386021 Tl\n0.330630 0.669370 0.251271 O\n0.669370 0.330630 0.751271 O\n0.586126 0.413874 0.357572 O\n0.422288 0.577712 0.645838 O\n0.577712 0.422288 0.145838 O\n0.413874 0.586126 0.857572 O\n0.866737 0.133263 0.446841 O\n0.153496 0.846504 0.538840 O\n0.846504 0.153496 0.038840 O\n0.133263 0.866737 0.946841 O\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Ca",
"Tl",
"O"
],
"chemical_system": "Ca-O-Tl",
"density": 7.161877383673109,
"density_atomic": 0.06822906145740149,
"volume": 263.81720069882863,
"volume_molar": 8.826357319541758,
"formula_full": "Ca4 Tl4 O10",
"formula_reduced": "Ca2Tl2O5",
"formula_anonymous": "A2B2C5",
"energy": -104.59909732,
"energy_per_atom": -5.811060962222222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -97.72909732,
"band_gap": 1.1670000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0037243,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:07.276000Z",
"spacegroup": 36
}
]
}