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=82",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_gap_direct&page=80",
"results": [
{
"id": "mp-1224265",
"created_at": "2022-09-04T14:46:29.817403Z",
"structure_string": "In2 Ga4 Ag6 Se12\n1.0\n6.107409 0.000000 0.000000\n0.000000 6.107409 0.000000\n3.053704 3.053704 17.315019\nIn Ga Ag Se\n2 4 6 12\ndirect\n0.833677 0.833677 0.332645 In\n0.166323 0.166323 0.667355 In\n0.418947 0.918947 0.162107 Ga\n0.750000 0.250000 0.500000 Ga\n0.081053 0.581053 0.837893 Ga\n0.500000 0.500000 0.000000 Ga\n0.917994 0.417994 0.164013 Ag\n0.250000 0.750000 0.500000 Ag\n0.582006 0.082006 0.835987 Ag\n0.000000 0.000000 0.000000 Ag\n0.333766 0.333766 0.332467 Ag\n0.666234 0.666234 0.667533 Ag\n0.141629 0.109004 0.243687 Se\n0.474418 0.444000 0.579605 Se\n0.790764 0.761677 0.918736 Se\n0.614684 0.647310 0.243687 Se\n0.945976 0.976394 0.579605 Se\n0.290501 0.319588 0.918736 Se\n0.238323 0.709499 0.081264 Se\n0.556000 0.054024 0.420395 Se\n0.890996 0.385316 0.756313 Se\n0.680412 0.209236 0.081264 Se\n0.023606 0.525582 0.420395 Se\n0.352690 0.858371 0.756313 Se\n",
"nsites": 24,
"nelements": 4,
"elements": [
"In",
"Ga",
"Ag",
"Se"
],
"chemical_system": "Ag-Ga-In-Se",
"density": 5.407599258831536,
"density_atomic": 0.03715987631558411,
"volume": 645.8579085726095,
"volume_molar": 16.206030151597773,
"formula_full": "In2 Ga4 Ag6 Se12",
"formula_reduced": "InGa2(AgSe2)3",
"formula_anonymous": "AB2C3D6",
"energy": -92.77815908,
"energy_per_atom": -3.865756628333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -87.11415908,
"band_gap": 0.1481000000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001972,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:39.799000Z",
"spacegroup": 82
},
{
"id": "mp-829755",
"created_at": "2022-09-04T14:46:36.219522Z",
"structure_string": "Li12 Mn4 V4 P12 O48\n1.0\n8.380337 5.873990 0.000000\n-8.380337 5.873990 0.000000\n0.000000 5.730924 8.445729\nLi Mn V P O\n12 4 4 12 48\ndirect\n0.621104 0.378896 0.750000 Li\n0.246929 0.877694 0.377914 Li\n0.122306 0.753071 0.122086 Li\n0.253202 0.374936 0.870881 Li\n0.374936 0.253202 0.370881 Li\n0.123988 0.876012 0.750000 Li\n0.876012 0.123988 0.250000 Li\n0.625064 0.746798 0.629119 Li\n0.746798 0.625064 0.129119 Li\n0.877694 0.246929 0.877914 Li\n0.753071 0.122306 0.622086 Li\n0.378896 0.621104 0.250000 Li\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.500000 0.000000 0.000000 V\n0.000000 0.500000 0.500000 V\n0.500000 0.000000 0.500000 V\n0.000000 0.500000 0.000000 V\n0.625580 0.248055 0.128563 P\n0.751945 0.374420 0.371437 P\n0.255243 0.127722 0.122210 P\n0.373909 0.121754 0.752924 P\n0.878246 0.626091 0.747076 P\n0.872278 0.744757 0.377790 P\n0.127722 0.255243 0.622210 P\n0.626091 0.878246 0.247076 P\n0.121754 0.373909 0.252924 P\n0.744757 0.872278 0.877790 P\n0.248055 0.625580 0.628563 P\n0.374420 0.751945 0.871437 P\n0.887692 0.493294 0.700740 O\n0.496977 0.108669 0.296989 O\n0.289948 0.799495 0.589857 O\n0.613337 0.200595 0.997329 O\n0.799405 0.386663 0.502671 O\n0.506706 0.112308 0.799260 O\n0.299586 0.995545 0.109154 O\n0.392486 0.298383 0.989932 O\n0.219806 0.093316 0.291724 O\n0.010160 0.795730 0.613002 O\n0.613101 0.405454 0.381049 O\n0.200505 0.710052 0.910143 O\n0.004455 0.700414 0.390846 O\n0.386651 0.090447 0.610497 O\n0.410198 0.292698 0.714105 O\n0.204270 0.989840 0.886998 O\n0.594546 0.386899 0.118951 O\n0.891331 0.503023 0.203011 O\n0.113413 0.115568 0.091929 O\n0.707302 0.589802 0.785895 O\n0.884432 0.886587 0.408071 O\n0.906684 0.780193 0.208276 O\n0.298383 0.392486 0.489932 O\n0.909553 0.613349 0.889503 O\n0.090447 0.386651 0.110497 O\n0.701617 0.607514 0.510068 O\n0.093316 0.219807 0.791724 O\n0.115568 0.113413 0.591929 O\n0.292698 0.410198 0.214105 O\n0.886587 0.884432 0.908071 O\n0.108669 0.496977 0.796989 O\n0.405454 0.613101 0.881049 O\n0.795730 0.010160 0.113002 O\n0.589802 0.707302 0.285895 O\n0.613349 0.909553 0.389503 O\n0.995545 0.299586 0.609154 O\n0.799495 0.289948 0.089857 O\n0.386899 0.594546 0.618951 O\n0.989840 0.204270 0.386998 O\n0.780193 0.906684 0.708276 O\n0.607514 0.701617 0.010068 O\n0.700414 0.004455 0.890846 O\n0.493294 0.887692 0.200740 O\n0.200595 0.613337 0.497329 O\n0.386663 0.799405 0.002671 O\n0.710052 0.200505 0.410143 O\n0.503023 0.891331 0.703011 O\n0.112308 0.506706 0.299260 O\n",
"nsites": 80,
"nelements": 5,
"elements": [
"Li",
"Mn",
"V",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P-V",
"density": 3.2880633675015356,
"density_atomic": 0.09621176085927745,
"volume": 831.4991772888419,
"volume_molar": 6.259256359322001,
"formula_full": "Li12 Mn4 V4 P12 O48",
"formula_reduced": "Li3MnV(PO4)3",
"formula_anonymous": "ABC3D3E12",
"energy": -605.00780846,
"energy_per_atom": -7.56259760575,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -558.55980846,
"band_gap": 0.0,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 23.999112,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:43.691000Z",
"spacegroup": 15
},
{
"id": "mp-1210192",
"created_at": "2022-09-04T14:46:27.265559Z",
"structure_string": "Na4 Fe4 Br16\n1.0\n7.681931 0.000000 0.000000\n0.000000 7.759738 0.000000\n0.000000 0.000000 14.286872\nNa Fe Br\n4 4 16\ndirect\n0.550785 0.750000 0.848743 Na\n0.449215 0.250000 0.151257 Na\n0.050785 0.250000 0.651257 Na\n0.949215 0.750000 0.348743 Na\n0.797224 0.750000 0.602456 Fe\n0.202776 0.250000 0.397544 Fe\n0.297224 0.250000 0.897544 Fe\n0.702776 0.750000 0.102456 Fe\n0.091360 0.750000 0.555750 Br\n0.908640 0.250000 0.444250 Br\n0.591360 0.250000 0.944250 Br\n0.408640 0.750000 0.055750 Br\n0.736217 0.504978 0.696375 Br\n0.263783 0.495022 0.303625 Br\n0.236217 0.495022 0.803625 Br\n0.263783 0.004978 0.303625 Br\n0.763783 0.504978 0.196375 Br\n0.736217 0.995022 0.696375 Br\n0.763783 0.995022 0.196375 Br\n0.236217 0.004978 0.803625 Br\n0.874640 0.750000 0.966842 Br\n0.125360 0.250000 0.033158 Br\n0.374640 0.250000 0.533158 Br\n0.625360 0.750000 0.466842 Br\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Na",
"Fe",
"Br"
],
"chemical_system": "Br-Fe-Na",
"density": 3.1076288507246304,
"density_atomic": 0.028181014797665466,
"volume": 851.6371809998899,
"volume_molar": 21.36949575179556,
"formula_full": "Na4 Fe4 Br16",
"formula_reduced": "NaFeBr4",
"formula_anonymous": "ABC4",
"energy": -94.83351935,
"energy_per_atom": -3.9513966395833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -86.28951935,
"band_gap": 1.0155,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 19.9385169,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:43.008000Z",
"spacegroup": 62
},
{
"id": "mp-754874",
"created_at": "2022-09-04T14:46:24.292638Z",
"structure_string": "Cr6 O16\n1.0\n5.492119 0.000000 0.000000\n0.000000 6.610196 0.000000\n0.000000 0.000000 8.243730\nCr O\n6 16\ndirect\n0.000000 0.500000 0.000000 Cr\n0.000000 0.215971 0.342601 Cr\n0.000000 0.784029 0.657399 Cr\n0.500000 0.284029 0.842601 Cr\n0.500000 0.715971 0.157399 Cr\n0.500000 0.000000 0.500000 Cr\n0.000000 0.973760 0.774055 O\n0.000000 0.431099 0.233157 O\n0.000000 0.568901 0.766843 O\n0.000000 0.026240 0.225945 O\n0.752857 0.298854 0.963614 O\n0.752857 0.701146 0.036386 O\n0.747143 0.798854 0.536386 O\n0.747143 0.201146 0.463614 O\n0.500000 0.068901 0.733157 O\n0.500000 0.473760 0.725945 O\n0.500000 0.931099 0.266843 O\n0.500000 0.526240 0.274055 O\n0.252857 0.798854 0.536386 O\n0.252857 0.201146 0.463614 O\n0.247143 0.298854 0.963614 O\n0.247143 0.701146 0.036386 O\n",
"nsites": 22,
"nelements": 2,
"elements": [
"Cr",
"O"
],
"chemical_system": "Cr-O",
"density": 3.15133204408742,
"density_atomic": 0.07350969923712612,
"volume": 299.2802341502288,
"volume_molar": 8.192307712447441,
"formula_full": "Cr6 O16",
"formula_reduced": "Cr3O8",
"formula_anonymous": "A3B8",
"energy": -173.27533805,
"energy_per_atom": -7.876151729545454,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -150.28933805,
"band_gap": 0.0,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 4.0001296,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:36.122000Z",
"spacegroup": 58
},
{
"id": "mp-24475",
"created_at": "2022-09-04T14:46:22.347066Z",
"structure_string": "Ni4 H24 C8 O24\n1.0\n7.111743 0.000000 0.000000\n0.000000 8.707195 0.000000\n0.000000 1.212733 9.230482\nNi H C O\n4 24 8 24\ndirect\n0.500000 0.500000 0.000000 Ni\n0.000000 0.500000 0.500000 Ni\n0.500000 0.000000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.971264 0.675706 0.894847 H\n0.471264 0.324294 0.605153 H\n0.028736 0.324294 0.105153 H\n0.528736 0.675706 0.394847 H\n0.791519 0.070794 0.724287 H\n0.291519 0.929206 0.775713 H\n0.208481 0.929206 0.275713 H\n0.708481 0.070794 0.224287 H\n0.619284 0.783219 0.008457 H\n0.119284 0.216781 0.491543 H\n0.380716 0.216781 0.991543 H\n0.880716 0.783219 0.508457 H\n0.099303 0.764432 0.547654 H\n0.599303 0.235568 0.952346 H\n0.900697 0.235568 0.452346 H\n0.906321 0.697404 0.262019 H\n0.646267 0.529748 0.720351 H\n0.146267 0.470252 0.779649 H\n0.353733 0.470252 0.279649 H\n0.853733 0.529748 0.220351 H\n0.593679 0.697404 0.762019 H\n0.093679 0.302596 0.737981 H\n0.406321 0.302596 0.237981 H\n0.400697 0.764432 0.047654 H\n0.115568 0.677669 0.938571 C\n0.615568 0.322331 0.561429 C\n0.884432 0.322331 0.061429 C\n0.384432 0.677669 0.438571 C\n0.775279 0.962487 0.273610 C\n0.275279 0.037513 0.226390 C\n0.724721 0.962487 0.773610 C\n0.224721 0.037513 0.726390 C\n0.972771 0.717345 0.568819 O\n0.472771 0.282655 0.931181 O\n0.027229 0.282655 0.431181 O\n0.527229 0.717345 0.068819 O\n0.608920 0.587077 0.801457 O\n0.108920 0.412923 0.698543 O\n0.391080 0.412923 0.198543 O\n0.891080 0.587077 0.301457 O\n0.220664 0.562959 0.923819 O\n0.720664 0.437041 0.576181 O\n0.779336 0.437041 0.076181 O\n0.279336 0.562959 0.423819 O\n0.335286 0.795494 0.498670 O\n0.835286 0.204506 0.001330 O\n0.725036 0.906750 0.401004 O\n0.164714 0.795494 0.998670 O\n0.602286 0.899769 0.700767 O\n0.102286 0.100231 0.799233 O\n0.397714 0.100231 0.299233 O\n0.897714 0.899769 0.200767 O\n0.774964 0.906750 0.901004 O\n0.274964 0.093250 0.598996 O\n0.225036 0.093250 0.098996 O\n0.664714 0.204506 0.501330 O\n",
"nsites": 60,
"nelements": 4,
"elements": [
"Ni",
"H",
"C",
"O"
],
"chemical_system": "C-H-Ni-O",
"density": 2.147017633230827,
"density_atomic": 0.10497177622991925,
"volume": 571.5822114754184,
"volume_molar": 5.736914222361761,
"formula_full": "Ni4 H24 C8 O24",
"formula_reduced": "NiH6(CO3)2",
"formula_anonymous": "AB2C6D6",
"energy": -371.88815411,
"energy_per_atom": -6.198135901833334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -345.23615411,
"band_gap": 4.2196,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 8.0002004,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:32.969000Z",
"spacegroup": 14
},
{
"id": "mp-734885",
"created_at": "2022-09-04T14:46:24.439296Z",
"structure_string": "Co2 H34 C2 N16 O16\n1.0\n4.022947 6.847781 0.000000\n-4.022947 6.847781 0.000000\n0.000000 4.178619 11.929620\nCo H C N O\n2 34 2 16 16\ndirect\n0.016926 0.476964 0.495260 Co\n0.476964 0.016926 0.995260 Co\n0.746389 0.526491 0.683290 H\n0.526491 0.746389 0.183290 H\n0.651118 0.586203 0.569217 H\n0.586203 0.651118 0.069217 H\n0.692785 0.747908 0.601925 H\n0.747908 0.692785 0.101925 H\n0.104480 0.177943 0.672088 H\n0.177943 0.104480 0.172088 H\n0.172396 0.089123 0.554467 H\n0.089123 0.172396 0.054467 H\n0.939612 0.184872 0.612594 H\n0.184872 0.939612 0.112594 H\n0.335314 0.449987 0.339967 H\n0.449987 0.335314 0.839967 H\n0.407019 0.270821 0.450354 H\n0.270821 0.407019 0.950354 H\n0.296234 0.254185 0.362062 H\n0.254185 0.296234 0.862062 H\n0.880190 0.798397 0.347178 H\n0.798397 0.880190 0.847178 H\n0.094130 0.773012 0.362217 H\n0.773012 0.094130 0.862217 H\n0.893664 0.864014 0.456430 H\n0.864014 0.893664 0.956430 H\n0.276740 0.406420 0.622239 H\n0.406420 0.276740 0.122239 H\n0.055584 0.563779 0.674384 H\n0.563779 0.055584 0.174384 H\n0.192496 0.638437 0.563287 H\n0.638437 0.192496 0.063287 H\n0.648168 0.445864 0.318129 H\n0.445864 0.648168 0.818129 H\n0.809921 0.277005 0.231856 H\n0.277005 0.809921 0.731856 H\n0.932612 0.317827 0.338643 C\n0.317827 0.932612 0.838643 C\n0.746104 0.601174 0.601880 N\n0.601174 0.746104 0.101880 N\n0.065968 0.200832 0.595781 N\n0.200832 0.065968 0.095781 N\n0.301108 0.349631 0.400624 N\n0.349631 0.301108 0.900624 N\n0.966989 0.763044 0.403939 N\n0.763044 0.966989 0.903939 N\n0.151490 0.527414 0.601252 N\n0.527414 0.151490 0.101252 N\n0.780028 0.327710 0.303344 N\n0.327710 0.780028 0.803344 N\n0.814111 0.421663 0.896532 N\n0.421663 0.814111 0.396532 N\n0.101359 0.657153 0.117822 N\n0.657153 0.101359 0.617822 N\n0.878874 0.442822 0.405723 O\n0.442822 0.878874 0.905723 O\n0.106235 0.196571 0.310877 O\n0.196571 0.106235 0.810877 O\n0.722119 0.393452 0.839961 O\n0.393452 0.722119 0.339961 O\n0.813655 0.342749 0.999339 O\n0.342749 0.813655 0.499339 O\n0.902275 0.526309 0.850671 O\n0.526309 0.902275 0.350671 O\n0.969335 0.827410 0.132756 O\n0.827410 0.969334 0.632756 O\n0.266056 0.590642 0.146594 O\n0.590642 0.266056 0.646594 O\n0.067394 0.554636 0.073228 O\n0.554636 0.067394 0.573228 O\n",
"nsites": 70,
"nelements": 5,
"elements": [
"Co",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-Co-H-N-O",
"density": 1.6579490298808122,
"density_atomic": 0.106499424408634,
"volume": 657.2805476526598,
"volume_molar": 5.654622823963151,
"formula_full": "Co2 H34 C2 N16 O16",
"formula_reduced": "CoH17C(NO)8",
"formula_anonymous": "ABC8D8E17",
"energy": -412.47342872,
"energy_per_atom": -5.892477553142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -392.42942872,
"band_gap": 0.939,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0034527,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:36.026000Z",
"spacegroup": 9
},
{
"id": "mp-1201132",
"created_at": "2022-09-04T14:46:33.637117Z",
"structure_string": "Sr2 Mn6 P6 O24\n1.0\n-3.354098 5.220064 7.033851\n3.354098 -5.220064 7.033851\n3.354098 5.220064 -7.033851\nSr Mn P O\n2 6 6 24\ndirect\n0.250000 0.356973 0.106973 Sr\n0.750000 0.643027 0.893027 Sr\n0.118046 0.118046 0.500000 Mn\n0.381954 0.881954 0.000000 Mn\n0.618046 0.118046 0.000000 Mn\n0.881954 0.881954 0.500000 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.500000 0.500000 Mn\n0.250000 0.842980 0.592980 P\n0.750000 0.157020 0.407020 P\n0.323544 0.323544 0.500000 P\n0.176456 0.676456 0.000000 P\n0.823544 0.323544 0.000000 P\n0.676456 0.676456 0.500000 P\n0.160695 0.621582 0.460887 O\n0.839305 0.378418 0.539113 O\n0.660695 0.199808 0.539113 O\n0.339305 0.800192 0.460887 O\n0.132695 0.989545 0.622240 O\n0.632695 0.010455 0.143149 O\n0.867305 0.010455 0.377760 O\n0.367305 0.989545 0.856851 O\n0.428939 0.560654 0.721988 O\n0.161333 0.439346 0.868284 O\n0.928939 0.206951 0.868284 O\n0.661333 0.793049 0.721988 O\n0.571061 0.439346 0.278012 O\n0.838667 0.560654 0.131716 O\n0.071061 0.793049 0.131716 O\n0.338667 0.206951 0.278012 O\n0.138782 0.301061 0.440646 O\n0.139585 0.698939 0.837721 O\n0.638782 0.198136 0.837721 O\n0.639585 0.801864 0.440646 O\n0.861218 0.698939 0.559354 O\n0.860415 0.301061 0.162279 O\n0.361218 0.801864 0.162279 O\n0.360415 0.198136 0.559354 O\n",
"nsites": 38,
"nelements": 4,
"elements": [
"Sr",
"Mn",
"P",
"O"
],
"chemical_system": "Mn-O-P-Sr",
"density": 3.6226817026771667,
"density_atomic": 0.0771398634341091,
"volume": 492.6117095405365,
"volume_molar": 7.8067817233614365,
"formula_full": "Sr2 Mn6 P6 O24",
"formula_reduced": "SrMn3(PO4)3",
"formula_anonymous": "AB3C3D12",
"energy": -312.99383878,
"energy_per_atom": -8.236679967894736,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -286.49783878,
"band_gap": 0.0,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 28.000739,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:29.860000Z",
"spacegroup": 74
},
{
"id": "mp-777931",
"created_at": "2022-09-04T14:46:33.688856Z",
"structure_string": "Li16 Sn16 S24 O96\n1.0\n9.209099 0.000000 0.000000\n0.000000 9.364406 0.000000\n0.000000 0.000000 26.614500\nLi Sn S O\n16 16 24 96\ndirect\n0.044900 0.620878 0.289407 Li\n0.044900 0.879122 0.789407 Li\n0.127771 0.925617 0.012158 Li\n0.127771 0.574383 0.512158 Li\n0.372229 0.074383 0.512158 Li\n0.372229 0.425617 0.012158 Li\n0.455100 0.120878 0.289407 Li\n0.455100 0.379122 0.789407 Li\n0.544900 0.620878 0.210593 Li\n0.544900 0.879122 0.710593 Li\n0.627771 0.574383 0.987842 Li\n0.627771 0.925617 0.487842 Li\n0.872229 0.425617 0.487842 Li\n0.872229 0.074383 0.987842 Li\n0.955100 0.120878 0.210593 Li\n0.955100 0.379122 0.710593 Li\n0.000017 0.407531 0.070055 Sn\n0.000017 0.092469 0.570055 Sn\n0.997407 0.785894 0.173673 Sn\n0.997407 0.714106 0.673673 Sn\n0.502593 0.285894 0.173673 Sn\n0.502593 0.214106 0.673673 Sn\n0.499983 0.592469 0.570055 Sn\n0.499983 0.907531 0.070055 Sn\n0.500017 0.407531 0.429945 Sn\n0.500017 0.092469 0.929945 Sn\n0.497407 0.714106 0.826327 Sn\n0.497407 0.785894 0.326327 Sn\n0.002593 0.285894 0.326327 Sn\n0.002593 0.214106 0.826327 Sn\n0.999983 0.907531 0.429945 Sn\n0.999983 0.592469 0.929945 Sn\n0.147800 0.942660 0.293062 S\n0.147800 0.557340 0.793062 S\n0.154264 0.261052 0.456898 S\n0.154264 0.238948 0.956898 S\n0.175376 0.086964 0.113437 S\n0.175376 0.413036 0.613437 S\n0.324624 0.586964 0.113437 S\n0.324624 0.913036 0.613437 S\n0.345736 0.761052 0.456898 S\n0.345736 0.738948 0.956898 S\n0.352200 0.442660 0.293062 S\n0.352200 0.057340 0.793062 S\n0.647800 0.557340 0.706938 S\n0.647800 0.942660 0.206938 S\n0.654264 0.261052 0.043102 S\n0.654264 0.238948 0.543102 S\n0.675376 0.086964 0.386563 S\n0.675376 0.413036 0.886563 S\n0.824624 0.586964 0.386563 S\n0.824624 0.913036 0.886563 S\n0.845736 0.761052 0.043102 S\n0.845736 0.738948 0.543102 S\n0.852200 0.442660 0.206938 S\n0.852200 0.057340 0.706938 S\n0.083789 0.398541 0.470532 O\n0.083789 0.101459 0.970532 O\n0.072065 0.066035 0.269111 O\n0.072065 0.433965 0.769111 O\n0.081319 0.138956 0.483694 O\n0.081319 0.361044 0.983694 O\n0.098031 0.927048 0.345556 O\n0.098031 0.572952 0.845556 O\n0.082098 0.183550 0.082796 O\n0.082098 0.316450 0.582796 O\n0.115421 0.808142 0.264557 O\n0.115421 0.691858 0.764557 O\n0.085565 0.030254 0.156216 O\n0.085565 0.469746 0.656216 O\n0.146852 0.236819 0.401949 O\n0.146852 0.263181 0.901949 O\n0.191952 0.469245 0.292097 O\n0.191952 0.030755 0.792097 O\n0.196278 0.662445 0.133519 O\n0.196278 0.837555 0.633519 O\n0.190158 0.760297 0.473859 O\n0.190158 0.739703 0.973859 O\n0.277684 0.033549 0.580229 O\n0.277684 0.466451 0.080229 O\n0.222316 0.533549 0.580229 O\n0.222316 0.966451 0.080229 O\n0.309842 0.239703 0.973859 O\n0.309842 0.260297 0.473859 O\n0.303722 0.162445 0.133519 O\n0.303722 0.337555 0.633519 O\n0.308048 0.969245 0.292097 O\n0.308048 0.530755 0.792097 O\n0.353148 0.736819 0.401949 O\n0.353148 0.763181 0.901949 O\n0.414435 0.969746 0.656216 O\n0.414435 0.530254 0.156216 O\n0.384579 0.308142 0.264557 O\n0.384579 0.191858 0.764557 O\n0.417902 0.683550 0.082796 O\n0.417902 0.816450 0.582796 O\n0.401969 0.072952 0.845556 O\n0.401969 0.427048 0.345556 O\n0.418681 0.861044 0.983694 O\n0.418681 0.638956 0.483694 O\n0.427935 0.566035 0.269111 O\n0.427935 0.933965 0.769111 O\n0.416211 0.601459 0.970532 O\n0.416211 0.898541 0.470532 O\n0.583789 0.398541 0.029468 O\n0.583789 0.101459 0.529468 O\n0.572065 0.066035 0.230889 O\n0.572065 0.433965 0.730889 O\n0.581319 0.138956 0.016306 O\n0.581319 0.361044 0.516306 O\n0.598031 0.572952 0.654444 O\n0.598031 0.927048 0.154444 O\n0.582098 0.183550 0.417204 O\n0.582098 0.316450 0.917204 O\n0.615421 0.808142 0.235443 O\n0.615421 0.691858 0.735443 O\n0.585565 0.030254 0.343784 O\n0.585565 0.469746 0.843784 O\n0.646852 0.236819 0.098051 O\n0.646852 0.263181 0.598051 O\n0.691952 0.469245 0.207903 O\n0.691952 0.030755 0.707903 O\n0.696278 0.662445 0.366481 O\n0.696278 0.837555 0.866481 O\n0.690158 0.760297 0.026141 O\n0.690158 0.739703 0.526141 O\n0.777684 0.466451 0.419771 O\n0.777684 0.033549 0.919771 O\n0.722316 0.966451 0.419771 O\n0.722316 0.533549 0.919771 O\n0.809842 0.260297 0.026141 O\n0.809842 0.239703 0.526141 O\n0.803722 0.162445 0.366481 O\n0.803722 0.337555 0.866481 O\n0.808048 0.530755 0.707903 O\n0.808048 0.969245 0.207903 O\n0.853148 0.736819 0.098051 O\n0.853148 0.763181 0.598051 O\n0.914435 0.530254 0.343784 O\n0.914435 0.969746 0.843784 O\n0.884579 0.308142 0.235443 O\n0.884579 0.191858 0.735443 O\n0.917902 0.683550 0.417204 O\n0.917902 0.816450 0.917204 O\n0.901969 0.427048 0.154444 O\n0.901969 0.072952 0.654444 O\n0.918681 0.638956 0.016306 O\n0.918681 0.861044 0.516306 O\n0.927935 0.566035 0.230889 O\n0.927935 0.933965 0.730889 O\n0.916211 0.601459 0.529468 O\n0.916211 0.898541 0.029468 O\n",
"nsites": 152,
"nelements": 4,
"elements": [
"Li",
"Sn",
"S",
"O"
],
"chemical_system": "Li-O-S-Sn",
"density": 3.1225301074228615,
"density_atomic": 0.0662259047296165,
"volume": 2295.1743826011484,
"volume_molar": 9.093331053138296,
"formula_full": "Li16 Sn16 S24 O96",
"formula_reduced": "Li2Sn2(SO4)3",
"formula_anonymous": "A2B2C3D12",
"energy": -970.00585298,
"energy_per_atom": -6.38161745381579,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -904.05385298,
"band_gap": 3.6139,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0011639,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:36.465000Z",
"spacegroup": 61
},
{
"id": "mp-1214350",
"created_at": "2022-09-04T14:46:33.691287Z",
"structure_string": "Ca4 In2 P6 H8 O26\n1.0\n6.972477 0.000000 -3.043607\n3.486239 -8.043203 -1.521804\n-0.053153 0.000000 -9.418828\nCa In P H O\n4 2 6 8 26\ndirect\n0.277057 0.985278 0.437717 Ca\n0.722943 0.014722 0.562283 Ca\n0.737665 0.985278 0.062283 Ca\n0.262335 0.014722 0.937717 Ca\n0.500000 0.500000 0.500000 In\n0.000000 0.500000 0.000000 In\n0.524135 0.294990 0.850382 P\n0.475865 0.705010 0.149618 P\n0.180874 0.294990 0.649618 P\n0.819126 0.705010 0.350382 P\n0.099219 0.801562 0.750000 P\n0.900781 0.198438 0.250000 P\n0.701236 0.372328 0.945594 H\n0.298764 0.627672 0.054406 H\n0.926436 0.372328 0.554406 H\n0.073564 0.627672 0.445594 H\n0.549786 0.739295 0.713990 H\n0.450214 0.260705 0.286010 H\n0.710919 0.739295 0.786010 H\n0.289081 0.260705 0.213990 H\n0.593890 0.320098 0.673552 O\n0.406110 0.679902 0.326448 O\n0.086012 0.320098 0.826448 O\n0.913988 0.679902 0.173552 O\n0.338266 0.697539 0.665301 O\n0.661734 0.302461 0.334699 O\n0.964194 0.697539 0.834699 O\n0.035806 0.302461 0.165301 O\n0.329066 0.442911 0.943373 O\n0.670934 0.557089 0.056627 O\n0.228023 0.442911 0.556627 O\n0.771977 0.557089 0.443373 O\n0.077771 0.909241 0.871792 O\n0.922229 0.090759 0.128208 O\n0.012989 0.909241 0.628208 O\n0.987011 0.090759 0.371792 O\n0.703393 0.272662 0.910994 O\n0.296607 0.727338 0.089006 O\n0.023945 0.272662 0.589006 O\n0.976055 0.727338 0.410994 O\n0.595224 0.809552 0.750000 O\n0.404776 0.190448 0.250000 O\n0.516039 0.122813 0.885516 O\n0.483961 0.877187 0.114484 O\n0.361148 0.122813 0.614484 O\n0.638852 0.877187 0.385516 O\n",
"nsites": 46,
"nelements": 5,
"elements": [
"Ca",
"In",
"P",
"H",
"O"
],
"chemical_system": "Ca-H-In-O-P",
"density": 3.1354324168015295,
"density_atomic": 0.08687130108436222,
"volume": 529.5189484422318,
"volume_molar": 6.9322557447963105,
"formula_full": "Ca4 In2 P6 H8 O26",
"formula_reduced": "Ca2InP3H4O13",
"formula_anonymous": "AB2C3D4E13",
"energy": -317.32969087000004,
"energy_per_atom": -6.898471540652174,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -299.46769087,
"band_gap": 4.0046,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0003856,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:30.105000Z",
"spacegroup": 15
},
{
"id": "mp-1029043",
"created_at": "2022-09-04T14:46:28.470204Z",
"structure_string": "Mo1 W3 Se6 S2\n1.0\n1.643276 -2.846238 0.000000\n1.643276 2.846238 0.000000\n0.000000 0.000000 37.403215\nMo W Se S\n1 3 6 2\ndirect\n0.666667 0.333333 0.281789 Mo\n0.333333 0.666667 0.093921 W\n0.333333 0.666667 0.469657 W\n0.666667 0.333333 0.657548 W\n0.333333 0.666667 0.326864 Se\n0.333333 0.666667 0.702900 Se\n0.666667 0.333333 0.424314 Se\n0.666667 0.333333 0.515003 Se\n0.333333 0.666667 0.236723 Se\n0.333333 0.666667 0.612180 Se\n0.666667 0.333333 0.052733 S\n0.666667 0.333333 0.135117 S\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Mo",
"W",
"Se",
"S"
],
"chemical_system": "Mo-S-Se-W",
"density": 5.625680286901794,
"density_atomic": 0.03429735207679169,
"volume": 349.8812378615127,
"volume_molar": 17.55861719737559,
"formula_full": "Mo1 W3 Se6 S2",
"formula_reduced": "MoW3(Se3S)2",
"formula_anonymous": "AB2C3D6",
"energy": -90.48999226,
"energy_per_atom": -7.5408326883333325,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -86.65199226,
"band_gap": 0.6273000000000002,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0004555,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:39.342000Z",
"spacegroup": 156
},
{
"id": "mp-728306",
"created_at": "2022-09-04T14:46:24.445123Z",
"structure_string": "Na8 Co8 P24 H64 O80\n1.0\n9.174876 0.000000 0.000000\n0.000000 14.919746 0.000000\n0.000000 0.000000 14.956054\nNa Co P H O\n8 8 24 64 80\ndirect\n0.062369 0.658010 0.068366 Na\n0.562369 0.841990 0.931634 Na\n0.937631 0.158010 0.431634 Na\n0.437631 0.341990 0.568366 Na\n0.937631 0.341990 0.931634 Na\n0.437631 0.158010 0.068366 Na\n0.062369 0.841990 0.568366 Na\n0.562369 0.658010 0.431634 Na\n0.948258 0.840822 0.953557 Co\n0.448258 0.659178 0.046443 Co\n0.051742 0.340822 0.546443 Co\n0.551742 0.159178 0.453557 Co\n0.051742 0.159178 0.046443 Co\n0.551742 0.340822 0.953557 Co\n0.948258 0.659178 0.453557 Co\n0.448258 0.840822 0.546443 Co\n0.726165 0.531142 0.990671 P\n0.226165 0.968858 0.009329 P\n0.273835 0.031142 0.509329 P\n0.773835 0.468858 0.490671 P\n0.273835 0.468858 0.009329 P\n0.773835 0.031142 0.990671 P\n0.726165 0.968858 0.490671 P\n0.226165 0.531142 0.509329 P\n0.235910 0.722487 0.881877 P\n0.735910 0.777513 0.118123 P\n0.764090 0.222487 0.618123 P\n0.264090 0.277514 0.381877 P\n0.764090 0.277514 0.118123 P\n0.264090 0.222487 0.881877 P\n0.235910 0.777513 0.381877 P\n0.735910 0.722487 0.618123 P\n0.965132 0.528896 0.262428 P\n0.465132 0.971104 0.737572 P\n0.034868 0.028896 0.237572 P\n0.534868 0.471104 0.762428 P\n0.034868 0.471104 0.737572 P\n0.534868 0.028896 0.262428 P\n0.965132 0.971104 0.762428 P\n0.465132 0.528896 0.237572 P\n0.752691 0.544696 0.082181 H\n0.252691 0.955304 0.917819 H\n0.247309 0.044696 0.417819 H\n0.747309 0.455304 0.582181 H\n0.247309 0.455304 0.917819 H\n0.747309 0.044696 0.082181 H\n0.752691 0.955304 0.582181 H\n0.252691 0.544696 0.417819 H\n0.226886 0.637669 0.841075 H\n0.726886 0.862331 0.158925 H\n0.773114 0.137669 0.658925 H\n0.273114 0.362331 0.341075 H\n0.773114 0.362331 0.158925 H\n0.273114 0.137669 0.841075 H\n0.226886 0.862331 0.341075 H\n0.726886 0.637669 0.658925 H\n0.811200 0.529767 0.265060 H\n0.311200 0.970233 0.734940 H\n0.188800 0.029767 0.234940 H\n0.688800 0.470233 0.765060 H\n0.188800 0.470233 0.734940 H\n0.688800 0.029767 0.265060 H\n0.811200 0.970233 0.765060 H\n0.311200 0.529767 0.234940 H\n0.915286 0.534025 0.896880 H\n0.415286 0.965975 0.103120 H\n0.084714 0.034025 0.603120 H\n0.584714 0.465975 0.396880 H\n0.084714 0.465975 0.103120 H\n0.584714 0.034025 0.896880 H\n0.915286 0.965975 0.396880 H\n0.415286 0.534025 0.603120 H\n0.147862 0.833595 0.802605 H\n0.647862 0.666405 0.197395 H\n0.852138 0.333595 0.697395 H\n0.352138 0.166405 0.302605 H\n0.852138 0.166405 0.197395 H\n0.352138 0.333595 0.802605 H\n0.147862 0.666405 0.302605 H\n0.647862 0.833595 0.697395 H\n0.974846 0.420120 0.360817 H\n0.474846 0.079880 0.639183 H\n0.025154 0.920120 0.139183 H\n0.525154 0.579880 0.860817 H\n0.025154 0.579880 0.639183 H\n0.525154 0.920120 0.360817 H\n0.974846 0.079880 0.860817 H\n0.474846 0.420120 0.139183 H\n0.297742 0.735320 0.184748 H\n0.797742 0.764680 0.815252 H\n0.702258 0.235320 0.315252 H\n0.202258 0.264680 0.684748 H\n0.702258 0.264680 0.815252 H\n0.202258 0.235320 0.184748 H\n0.297742 0.764680 0.684748 H\n0.797742 0.735320 0.315252 H\n0.303388 0.801921 0.101744 H\n0.803388 0.698079 0.898256 H\n0.696612 0.301921 0.398256 H\n0.196612 0.198079 0.601744 H\n0.696612 0.198079 0.898256 H\n0.196612 0.301921 0.101744 H\n0.303388 0.698079 0.601744 H\n0.803388 0.801921 0.398256 H\n0.865873 0.575027 0.943909 O\n0.365873 0.924973 0.056091 O\n0.134127 0.075027 0.556091 O\n0.634127 0.424973 0.443909 O\n0.134127 0.424973 0.056091 O\n0.634127 0.075027 0.943909 O\n0.865873 0.924973 0.443909 O\n0.365873 0.575027 0.556091 O\n0.590950 0.585111 0.964880 O\n0.090950 0.914889 0.035120 O\n0.409050 0.085111 0.535120 O\n0.909050 0.414889 0.464880 O\n0.409050 0.414889 0.035120 O\n0.909050 0.085111 0.964880 O\n0.590950 0.914889 0.464880 O\n0.090950 0.585111 0.535120 O\n0.722492 0.431245 0.969849 O\n0.222492 0.068755 0.030151 O\n0.277508 0.931245 0.530151 O\n0.777508 0.568755 0.469849 O\n0.277508 0.568755 0.030151 O\n0.777508 0.931245 0.969849 O\n0.722492 0.068755 0.469849 O\n0.222492 0.431245 0.530151 O\n0.236346 0.791133 0.799320 O\n0.736346 0.708867 0.200680 O\n0.763654 0.291133 0.700680 O\n0.263654 0.208867 0.299320 O\n0.763654 0.208867 0.200680 O\n0.263654 0.291133 0.799320 O\n0.236346 0.708867 0.299320 O\n0.736346 0.791133 0.700680 O\n0.098967 0.738256 0.937025 O\n0.598967 0.761744 0.062975 O\n0.901033 0.238256 0.562975 O\n0.401033 0.261744 0.437025 O\n0.901033 0.261744 0.062975 O\n0.401033 0.238256 0.937025 O\n0.098967 0.761744 0.437025 O\n0.598967 0.738256 0.562975 O\n0.381240 0.729616 0.929936 O\n0.881240 0.770384 0.070064 O\n0.618760 0.229616 0.570064 O\n0.118760 0.270384 0.429936 O\n0.618760 0.270384 0.070064 O\n0.118760 0.229616 0.929936 O\n0.381240 0.770384 0.429936 O\n0.881240 0.729616 0.570064 O\n0.009695 0.432195 0.297885 O\n0.509695 0.067805 0.702115 O\n0.990305 0.932195 0.202115 O\n0.490305 0.567805 0.797885 O\n0.990305 0.567805 0.702115 O\n0.490305 0.932195 0.297885 O\n0.009695 0.067805 0.797885 O\n0.509695 0.432195 0.202115 O\n0.018885 0.536826 0.166990 O\n0.518885 0.963174 0.833010 O\n0.981115 0.036826 0.333010 O\n0.481115 0.463174 0.666990 O\n0.981115 0.463174 0.833010 O\n0.481115 0.036826 0.166990 O\n0.018885 0.963174 0.666990 O\n0.518885 0.536826 0.333010 O\n0.017987 0.603447 0.325497 O\n0.517987 0.896553 0.674503 O\n0.982013 0.103447 0.174503 O\n0.482013 0.396553 0.825497 O\n0.982013 0.396553 0.674503 O\n0.482013 0.103447 0.325497 O\n0.017987 0.896553 0.825497 O\n0.517987 0.603447 0.174503 O\n0.290295 0.738730 0.118965 O\n0.790295 0.761270 0.881035 O\n0.709705 0.238731 0.381035 O\n0.209705 0.261269 0.618965 O\n0.709705 0.261269 0.881035 O\n0.209705 0.238731 0.118965 O\n0.290295 0.761270 0.618965 O\n0.790295 0.738730 0.381035 O\n",
"nsites": 184,
"nelements": 5,
"elements": [
"Na",
"Co",
"P",
"H",
"O"
],
"chemical_system": "Co-H-Na-O-P",
"density": 2.2250007113148054,
"density_atomic": 0.08987505423828016,
"volume": 2047.286664352627,
"volume_molar": 6.700569820001301,
"formula_full": "Na8 Co8 P24 H64 O80",
"formula_reduced": "NaCoP3(H4O5)2",
"formula_anonymous": "ABC3D8E10",
"energy": -1123.0452291200002,
"energy_per_atom": -6.103506680000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1054.98122912,
"band_gap": 1.1794999999999998,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 23.9989315,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:32.483000Z",
"spacegroup": 61
},
{
"id": "mp-1114043",
"created_at": "2022-09-04T14:46:31.428271Z",
"structure_string": "K1 Rb2 As1 Cl6\n1.0\n0.000000 5.493348 5.493348\n5.493348 0.000000 5.493348\n5.493348 5.493348 0.000000\nK Rb As Cl\n1 2 1 6\ndirect\n0.500000 0.500000 0.500000 K\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 As\n0.771710 0.228290 0.228290 Cl\n0.228290 0.228290 0.771710 Cl\n0.228290 0.771710 0.771710 Cl\n0.228290 0.771710 0.228290 Cl\n0.771710 0.228290 0.771710 Cl\n0.771710 0.771710 0.228290 Cl\n",
"nsites": 10,
"nelements": 4,
"elements": [
"K",
"Rb",
"As",
"Cl"
],
"chemical_system": "As-Cl-K-Rb",
"density": 2.492598225220456,
"density_atomic": 0.030161898062868876,
"volume": 331.5441216317419,
"volume_molar": 19.966053686169108,
"formula_full": "K1 Rb2 As1 Cl6",
"formula_reduced": "KRb2AsCl6",
"formula_anonymous": "ABC2D6",
"energy": -36.87312179,
"energy_per_atom": -3.687312179,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -33.18912179,
"band_gap": 3.4879,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0010594,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:33.548000Z",
"spacegroup": 225
}
]
}