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_per_atom&page=14",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formation_energy_per_atom&page=12",
"results": [
{
"id": "mp-677292",
"created_at": "2022-09-04T14:42:21.889491Z",
"structure_string": "Cs6 Ca3 Al12 Si12 O48\n1.0\n12.235828 0.000000 0.000000\n0.018481 12.350666 0.000000\n0.102171 0.339129 12.546729\nCs Ca Al Si O\n6 3 12 12 48\ndirect\n0.493654 0.521029 0.032515 Cs\n0.992024 0.467518 0.455805 Cs\n0.510917 0.035818 0.495701 Cs\n0.758994 0.730831 0.521419 Cs\n0.213051 0.632433 0.623692 Cs\n0.900424 0.110928 0.908093 Cs\n0.190918 0.192822 0.772780 Ca\n0.819122 0.824383 0.796441 Ca\n0.164472 0.851017 0.828074 Ca\n0.633678 0.817081 0.018770 Al\n0.186222 0.630570 0.004955 Al\n0.000168 0.365688 0.179058 Al\n0.998793 0.808831 0.371876 Al\n0.808679 0.015023 0.623483 Al\n0.989795 0.187875 0.624906 Al\n0.189199 0.991171 0.620985 Al\n0.004588 0.813918 0.619852 Al\n0.632026 0.991100 0.827420 Al\n0.366436 0.004615 0.838549 Al\n0.015064 0.375463 0.818477 Al\n0.000002 0.636506 0.834511 Al\n0.818616 0.369029 0.996727 Si\n0.374651 0.190216 0.004811 Si\n0.806281 0.621629 0.014405 Si\n0.369843 0.819644 0.020477 Si\n0.375583 0.004623 0.189946 Si\n0.990697 0.619595 0.186934 Si\n0.628739 0.007077 0.189414 Si\n0.812860 0.001278 0.374281 Si\n0.002909 0.179068 0.373201 Si\n0.189676 0.997203 0.377337 Si\n0.631680 0.182833 0.997078 Si\n0.194723 0.373180 0.999345 Si\n0.503773 0.224581 0.993691 O\n0.771726 0.494589 0.991867 O\n0.310373 0.303831 0.017691 O\n0.692579 0.687179 0.023553 O\n0.233535 0.498201 0.980948 O\n0.302061 0.708127 0.031419 O\n0.649321 0.113468 0.109448 O\n0.882791 0.340800 0.104529 O\n0.116237 0.351593 0.099400 O\n0.646880 0.894105 0.132915 O\n0.355463 0.107323 0.106834 O\n0.871819 0.632681 0.125135 O\n0.087515 0.642121 0.101800 O\n0.360151 0.891185 0.129513 O\n0.500793 0.015146 0.237722 O\n0.995284 0.495615 0.234775 O\n0.007003 0.279000 0.290024 O\n0.291247 0.008534 0.289649 O\n0.993093 0.701896 0.284949 O\n0.707715 0.016504 0.292970 O\n0.897685 0.100385 0.349211 O\n0.115765 0.106945 0.365080 O\n0.873229 0.884491 0.364606 O\n0.116666 0.890464 0.361371 O\n0.755367 0.009858 0.492328 O\n0.992233 0.230901 0.490946 O\n0.997311 0.743975 0.501459 O\n0.251062 0.995888 0.494299 O\n0.865731 0.133847 0.665730 O\n0.100495 0.097471 0.649387 O\n0.900495 0.906011 0.641839 O\n0.138380 0.858821 0.649995 O\n0.268026 0.006403 0.738053 O\n0.035772 0.289027 0.711394 O\n0.973373 0.730965 0.731922 O\n0.708841 0.964409 0.712653 O\n0.496059 0.988631 0.794683 O\n0.023442 0.510747 0.783070 O\n0.662903 0.111801 0.895548 O\n0.894417 0.344466 0.892353 O\n0.137805 0.326528 0.889452 O\n0.692646 0.886536 0.908879 O\n0.331143 0.132695 0.896508 O\n0.879303 0.667857 0.911369 O\n0.125797 0.687155 0.886273 O\n0.314243 0.895721 0.922719 O\n0.707504 0.291662 0.994321 O\n0.495264 0.791069 0.994798 O\n",
"nsites": 81,
"nelements": 5,
"elements": [
"Cs",
"Ca",
"Al",
"Si",
"O"
],
"chemical_system": "Al-Ca-Cs-O-Si",
"density": 2.054966432507226,
"density_atomic": 0.0427199524438185,
"volume": 1896.0695264472504,
"volume_molar": 14.096787134582573,
"formula_full": "Cs6 Ca3 Al12 Si12 O48",
"formula_reduced": "Cs2CaAl4(SiO4)4",
"formula_anonymous": "AB2C4D4E16",
"energy": -617.093795,
"energy_per_atom": -7.618441913580247,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -584.117795,
"band_gap": 2.7723,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005583,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:47.429000Z",
"spacegroup": 1
},
{
"id": "mp-560595",
"created_at": "2022-09-04T14:42:21.891200Z",
"structure_string": "Ca8 As4 Cl4 O16\n1.0\n6.410688 0.000000 0.000000\n0.000000 7.185246 0.000000\n0.000000 0.000000 11.175604\nCa As Cl O\n8 4 4 16\ndirect\n0.859933 0.976379 0.250000 Ca\n0.140067 0.023621 0.750000 Ca\n0.140067 0.476379 0.250000 Ca\n0.859933 0.523621 0.750000 Ca\n0.624435 0.250000 0.500000 Ca\n0.624435 0.250000 0.000000 Ca\n0.375565 0.750000 0.500000 Ca\n0.375565 0.750000 0.000000 Ca\n0.128982 0.250000 0.000000 As\n0.871018 0.750000 0.500000 As\n0.128982 0.250000 0.500000 As\n0.871018 0.750000 0.000000 As\n0.502412 0.700837 0.250000 Cl\n0.497588 0.200837 0.250000 Cl\n0.502412 0.799163 0.750000 Cl\n0.497588 0.299163 0.750000 Cl\n0.968691 0.263405 0.623830 O\n0.292607 0.066097 0.528558 O\n0.292607 0.433903 0.028558 O\n0.292607 0.433903 0.471442 O\n0.707393 0.566097 0.528558 O\n0.031309 0.736595 0.376170 O\n0.968691 0.236595 0.123830 O\n0.031309 0.763405 0.623830 O\n0.031309 0.736595 0.123830 O\n0.031309 0.763405 0.876170 O\n0.968691 0.236595 0.376170 O\n0.292607 0.066097 0.971442 O\n0.707393 0.933903 0.471442 O\n0.707393 0.566097 0.971442 O\n0.707393 0.933903 0.028558 O\n0.968691 0.263405 0.876170 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Ca",
"As",
"Cl",
"O"
],
"chemical_system": "As-Ca-Cl-O",
"density": 3.28418571803811,
"density_atomic": 0.06216310391647594,
"volume": 514.7748098775132,
"volume_molar": 9.687644889951947,
"formula_full": "Ca8 As4 Cl4 O16",
"formula_reduced": "Ca2AsClO4",
"formula_anonymous": "ABC2D4",
"energy": -209.39092817,
"energy_per_atom": -6.5434665053125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -195.94292817,
"band_gap": 3.8089,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0041029,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:43.530000Z",
"spacegroup": 57
},
{
"id": "mp-1223064",
"created_at": "2022-09-04T14:42:21.893485Z",
"structure_string": "La3 Gd1 Cl4 O4\n1.0\n4.095871 0.000000 0.000000\n0.000000 6.950729 0.000000\n0.000000 0.000000 8.189755\nLa Gd Cl O\n3 1 4 4\ndirect\n0.000000 0.177735 0.500000 La\n0.500000 0.825747 0.751632 La\n0.500000 0.825747 0.248368 La\n0.000000 0.162457 0.000000 Gd\n0.000000 0.627509 0.000000 Cl\n0.000000 0.632256 0.500000 Cl\n0.500000 0.368139 0.752783 Cl\n0.500000 0.368139 0.247217 Cl\n0.500000 0.006176 0.000000 O\n0.500000 0.000160 0.500000 O\n0.000000 0.002968 0.755214 O\n0.000000 0.002968 0.244786 O\n",
"nsites": 12,
"nelements": 4,
"elements": [
"La",
"Gd",
"Cl",
"O"
],
"chemical_system": "Cl-Gd-La-O",
"density": 5.553559525892227,
"density_atomic": 0.05146757545750015,
"volume": 233.15650471837588,
"volume_molar": 11.700844087697199,
"formula_full": "La3 Gd1 Cl4 O4",
"formula_reduced": "La3Gd(ClO)4",
"formula_anonymous": "AB3C4D4",
"energy": -98.89076792,
"energy_per_atom": -8.240897326666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -93.68676792,
"band_gap": 3.1135,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.0000254,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:42.990000Z",
"spacegroup": 25
},
{
"id": "mp-1099788",
"created_at": "2022-09-04T14:42:21.900198Z",
"structure_string": "Sr2 Ca6 Mn7 Fe1 O24\n1.0\n5.425772 -5.427349 0.000000\n5.425772 5.427349 0.000000\n0.000000 0.000000 7.673094\nSr Ca Mn Fe O\n2 6 7 1 24\ndirect\n0.249837 0.249837 0.750137 Sr\n0.249837 0.249837 0.249863 Sr\n0.750092 0.249939 0.750003 Ca\n0.750098 0.750098 0.750071 Ca\n0.249939 0.750092 0.750003 Ca\n0.750092 0.249939 0.249997 Ca\n0.750098 0.750098 0.249929 Ca\n0.249939 0.750092 0.249997 Ca\n0.501207 0.998612 0.000000 Mn\n0.998612 0.501207 0.000000 Mn\n0.501127 0.501127 0.000000 Mn\n0.998558 0.998558 0.500000 Mn\n0.501085 0.998782 0.500000 Mn\n0.998782 0.501085 0.500000 Mn\n0.501225 0.501225 0.500000 Mn\n0.998655 0.998655 0.000000 Fe\n0.996678 0.996678 0.745412 O\n0.503551 0.996529 0.749178 O\n0.996529 0.503551 0.749178 O\n0.503489 0.503489 0.749724 O\n0.996678 0.996678 0.254588 O\n0.503551 0.996529 0.250822 O\n0.996529 0.503551 0.250822 O\n0.503489 0.503489 0.250276 O\n0.994414 0.254503 0.000000 O\n0.506284 0.250866 0.000000 O\n0.998770 0.745290 0.000000 O\n0.500958 0.749180 0.000000 O\n0.993672 0.250827 0.500000 O\n0.506349 0.250308 0.500000 O\n0.999270 0.749187 0.500000 O\n0.500707 0.749733 0.500000 O\n0.745290 0.998770 0.000000 O\n0.254503 0.994414 0.000000 O\n0.749180 0.500958 0.000000 O\n0.250866 0.506284 0.000000 O\n0.749187 0.999270 0.500000 O\n0.250827 0.993672 0.500000 O\n0.749733 0.500707 0.500000 O\n0.250308 0.506349 0.500000 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Mn",
"Fe",
"O"
],
"chemical_system": "Ca-Fe-Mn-O-Sr",
"density": 4.556776444508056,
"density_atomic": 0.08851363731644608,
"volume": 451.907764867865,
"volume_molar": 6.803630426428166,
"formula_full": "Sr2 Ca6 Mn7 Fe1 O24",
"formula_reduced": "Sr2Ca6Mn7FeO24",
"formula_anonymous": "AB2C6D7E24",
"energy": -302.65818390000004,
"energy_per_atom": -7.566454597500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -272.2381839,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 27.0790458,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:50.377000Z",
"spacegroup": 38
},
{
"id": "mp-1100746",
"created_at": "2022-09-04T14:42:21.904705Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n1.443826 4.905260 0.000000\n-1.443826 4.905260 0.000000\n0.000000 3.085461 20.506228\nLi Mn Co O\n9 2 5 16\ndirect\n0.246926 0.246926 0.818636 Li\n0.735670 0.735670 0.945227 Li\n0.264330 0.264330 0.054773 Li\n0.753074 0.753074 0.181364 Li\n0.248921 0.248921 0.312587 Li\n0.749881 0.749881 0.441076 Li\n0.250119 0.250119 0.558924 Li\n0.751079 0.751079 0.687413 Li\n0.000000 0.000000 0.000000 Li\n0.999091 0.999091 0.751167 Mn\n0.000909 0.000909 0.248833 Mn\n0.488286 0.488286 0.886900 Co\n0.511714 0.511714 0.113100 Co\n0.500189 0.500189 0.375583 Co\n0.000000 0.000000 0.500000 Co\n0.499811 0.499811 0.624417 Co\n0.386200 0.386200 0.723142 O\n0.894286 0.894286 0.836426 O\n0.375432 0.375432 0.962371 O\n0.886038 0.886038 0.097981 O\n0.387149 0.387149 0.225314 O\n0.893649 0.893649 0.340298 O\n0.382849 0.382849 0.470311 O\n0.886003 0.886003 0.595210 O\n0.113962 0.113962 0.902019 O\n0.624568 0.624568 0.037629 O\n0.105714 0.105714 0.163574 O\n0.613800 0.613800 0.276858 O\n0.113997 0.113997 0.404790 O\n0.617151 0.617151 0.529689 O\n0.106351 0.106351 0.659702 O\n0.612851 0.612851 0.774686 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.133287429924313,
"density_atomic": 0.11016846816771406,
"volume": 290.46423656617486,
"volume_molar": 5.466301619835763,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -206.8039395,
"energy_per_atom": -6.462623109375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -184.2859395,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.695709,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:46.391000Z",
"spacegroup": 12
},
{
"id": "mp-1225703",
"created_at": "2022-09-04T14:42:21.908653Z",
"structure_string": "Cu4 I3 Cl1\n1.0\n3.976947 0.000000 0.000000\n0.000000 5.594218 0.000000\n0.000000 0.000000 7.922055\nCu I Cl\n4 3 1\ndirect\n0.000000 0.000000 0.500000 Cu\n0.500000 0.500000 0.755300 Cu\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.244700 Cu\n0.500000 0.000000 0.242895 I\n0.000000 0.500000 0.500000 I\n0.500000 0.000000 0.757105 I\n0.000000 0.500000 0.000000 Cl\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Cu",
"I",
"Cl"
],
"chemical_system": "Cl-Cu-I",
"density": 6.315735504856599,
"density_atomic": 0.045390288611975256,
"volume": 176.2491547121243,
"volume_molar": 13.267465231342872,
"formula_full": "Cu4 I3 Cl1",
"formula_reduced": "Cu4I3Cl",
"formula_anonymous": "AB3C4",
"energy": -24.35296198,
"energy_per_atom": -3.0441202475,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -22.60196198,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011923,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:43.292000Z",
"spacegroup": 47
},
{
"id": "mp-1044085",
"created_at": "2022-09-04T14:42:21.916009Z",
"structure_string": "Mg2 P8 W6 O28\n1.0\n7.701917 0.000000 0.000000\n0.000000 7.578679 0.000000\n0.000000 2.658424 9.187276\nMg P W O\n2 8 6 28\ndirect\n0.000000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.942571 0.419105 0.703360 P\n0.442571 0.580895 0.796640 P\n0.057429 0.580895 0.296640 P\n0.557429 0.419105 0.203360 P\n0.225011 0.116266 0.675792 P\n0.725011 0.883734 0.824208 P\n0.774989 0.883734 0.324208 P\n0.274989 0.116266 0.175792 P\n0.148335 0.812369 0.520643 W\n0.648335 0.187631 0.979357 W\n0.851665 0.187631 0.479357 W\n0.351665 0.812369 0.020643 W\n0.000000 0.000000 0.000000 W\n0.500000 0.000000 0.500000 W\n0.382139 0.227618 0.586330 O\n0.882139 0.772382 0.913670 O\n0.617861 0.772382 0.413670 O\n0.117861 0.227618 0.086330 O\n0.383321 0.633992 0.633725 O\n0.883321 0.366008 0.866275 O\n0.616679 0.366008 0.366275 O\n0.116679 0.633992 0.133725 O\n0.795804 0.376194 0.607226 O\n0.295804 0.623806 0.892774 O\n0.204196 0.623806 0.392774 O\n0.704196 0.376194 0.107226 O\n0.114764 0.314983 0.685076 O\n0.614764 0.685017 0.814924 O\n0.885236 0.685017 0.314924 O\n0.385236 0.314983 0.185076 O\n0.512524 0.622715 0.165771 O\n0.012524 0.377285 0.334229 O\n0.487476 0.377285 0.834229 O\n0.987476 0.622715 0.665771 O\n0.781651 0.972973 0.152712 O\n0.281651 0.027027 0.347288 O\n0.218349 0.027027 0.847288 O\n0.718349 0.972973 0.652712 O\n0.434562 0.045134 0.102143 O\n0.934562 0.954866 0.397857 O\n0.565438 0.954866 0.897857 O\n0.065438 0.045134 0.602143 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Mg",
"P",
"W",
"O"
],
"chemical_system": "Mg-O-P-W",
"density": 5.720531785360684,
"density_atomic": 0.08204905176196589,
"volume": 536.2645765565854,
"volume_molar": 7.339683555967167,
"formula_full": "Mg2 P8 W6 O28",
"formula_reduced": "MgP4W3O14",
"formula_anonymous": "AB3C4D14",
"energy": -353.20791570999995,
"energy_per_atom": -8.027452629772727,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -307.34391571,
"band_gap": 0.5533999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.9994349,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:41.303000Z",
"spacegroup": 14
},
{
"id": "mp-1519083",
"created_at": "2022-09-04T14:42:21.919152Z",
"structure_string": "Ba4 Ce4 Nb4 In4 O24\n1.0\n8.570967 0.000000 0.000000\n0.000000 8.598259 0.000000\n0.000000 0.000000 8.592250\nBa Ce Nb In O\n4 4 4 4 24\ndirect\n-0.000000 0.000000 -0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n0.500000 0.000000 0.500000 Ba\n0.000000 0.500000 -0.000000 Ba\n0.750000 0.750000 0.750000 Ce\n0.250000 0.250000 0.750000 Ce\n0.250000 0.750000 0.250000 Ce\n0.750000 0.250000 0.250000 Ce\n0.250000 0.250000 0.250000 Nb\n0.750000 0.750000 0.250000 Nb\n0.750000 0.250000 0.750000 Nb\n0.250000 0.750000 0.750000 Nb\n0.000000 0.500000 0.500000 In\n0.500000 0.500000 -0.000000 In\n0.500000 0.000000 -0.000000 In\n-0.000000 0.000000 0.500000 In\n0.014004 0.232598 0.250372 O\n0.985996 0.767402 0.250372 O\n0.985996 0.232598 0.749628 O\n0.014004 0.767402 0.749628 O\n0.267046 0.014457 0.247897 O\n0.267046 0.985543 0.752103 O\n0.732954 0.985543 0.247897 O\n0.732954 0.014457 0.752103 O\n0.230770 0.250883 0.013323 O\n0.769230 0.250883 0.986677 O\n0.230770 0.749117 0.986677 O\n0.769230 0.749117 0.013323 O\n0.485996 0.267402 0.249628 O\n0.514004 0.732598 0.249628 O\n0.514004 0.267402 0.750372 O\n0.485996 0.732598 0.750372 O\n0.232954 0.485543 0.252103 O\n0.232954 0.514457 0.747897 O\n0.767046 0.514457 0.252103 O\n0.767046 0.485543 0.747897 O\n0.269230 0.249117 0.486677 O\n0.730770 0.249117 0.513323 O\n0.269230 0.750883 0.513323 O\n0.730770 0.750883 0.486677 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Ba",
"Ce",
"Nb",
"In",
"O"
],
"chemical_system": "Ba-Ce-In-Nb-O",
"density": 6.096216441829306,
"density_atomic": 0.06317027108745388,
"volume": 633.2092503548607,
"volume_molar": 9.533188090427627,
"formula_full": "Ba4 Ce4 Nb4 In4 O24",
"formula_reduced": "BaCeNbInO6",
"formula_anonymous": "ABCDE6",
"energy": -321.61435692,
"energy_per_atom": -8.040358923,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -305.12635692,
"band_gap": 0.4042000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:46.469000Z",
"spacegroup": 48
},
{
"id": "mp-1112603",
"created_at": "2022-09-04T14:42:21.923248Z",
"structure_string": "Cs2 Hg1 As1 F6\n1.0\n0.000000 4.828853 4.828853\n4.828853 0.000000 4.828853\n4.828853 4.828853 0.000000\nCs Hg As F\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 Hg\n0.000000 0.000000 0.000000 As\n0.796640 0.203360 0.203360 F\n0.203360 0.203360 0.796640 F\n0.203360 0.796640 0.796640 F\n0.203360 0.796640 0.203360 F\n0.796640 0.203360 0.796640 F\n0.796640 0.796640 0.203360 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Cs",
"Hg",
"As",
"F"
],
"chemical_system": "As-Cs-F-Hg",
"density": 4.832099626894354,
"density_atomic": 0.04440563142924235,
"volume": 225.19666263353076,
"volume_molar": 13.561660010613547,
"formula_full": "Cs2 Hg1 As1 F6",
"formula_reduced": "Cs2HgAsF6",
"formula_anonymous": "ABC2D6",
"energy": -42.37512848,
"energy_per_atom": -4.237512848,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -39.60312848,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0027879,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:45.165000Z",
"spacegroup": 225
},
{
"id": "mp-1507",
"created_at": "2022-09-04T14:42:21.925538Z",
"structure_string": "Hg2 Te2\n1.0\n2.992518 -3.466929 0.000000\n2.992518 3.466929 0.000000\n0.000000 0.000000 5.798157\nHg Te\n2 2\ndirect\n0.343050 0.656950 0.250000 Hg\n0.656950 0.343050 0.750000 Hg\n0.784809 0.215191 0.250000 Te\n0.215191 0.784809 0.750000 Te\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Hg",
"Te"
],
"chemical_system": "Hg-Te",
"density": 9.059469170947605,
"density_atomic": 0.033247447257491604,
"volume": 120.3099885841216,
"volume_molar": 18.113092152189335,
"formula_full": "Hg2 Te2",
"formula_reduced": "HgTe",
"formula_anonymous": "AB",
"energy": -7.73557864,
"energy_per_atom": -1.93389466,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -6.89157864,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002294,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:43.672000Z",
"spacegroup": 63
},
{
"id": "mp-1216022",
"created_at": "2022-09-04T14:42:21.931168Z",
"structure_string": "Y1 Er1 Al6 B8 O24\n1.0\n9.354663 0.000000 0.000000\n0.000000 5.920814 0.000000\n0.000000 2.938707 6.638779\nY Er Al B O\n1 1 6 8 24\ndirect\n0.000052 0.000000 0.000000 Y\n0.500006 0.000000 0.500000 Er\n0.777680 0.555914 0.777713 Al\n0.278012 0.555422 0.278002 Al\n0.278012 0.444578 0.721998 Al\n0.777680 0.444086 0.222287 Al\n0.944292 0.000000 0.500000 Al\n0.444273 0.000000 0.000000 Al\n0.221806 0.943225 0.721110 B\n0.721247 0.942892 0.221931 B\n0.221806 0.056775 0.278890 B\n0.721247 0.057108 0.778069 B\n0.556828 0.500000 0.500000 B\n0.057057 0.500000 0.000000 B\n0.999998 0.500000 0.500000 B\n0.499999 0.500000 0.000000 B\n0.925621 0.351375 0.425672 O\n0.425728 0.351309 0.925671 O\n0.925621 0.648625 0.574328 O\n0.425728 0.648691 0.074329 O\n0.148636 0.500000 0.500000 O\n0.648661 0.500000 0.000000 O\n0.075684 0.971173 0.703368 O\n0.575029 0.971563 0.204960 O\n0.300806 0.219847 0.329292 O\n0.799359 0.221066 0.828179 O\n0.624209 0.370130 0.404553 O\n0.124904 0.372255 0.903622 O\n0.300806 0.780153 0.670708 O\n0.799359 0.778934 0.171821 O\n0.624209 0.629870 0.595447 O\n0.124904 0.627745 0.096378 O\n0.075684 0.028827 0.296632 O\n0.575029 0.028437 0.795040 O\n0.795788 0.091358 0.295625 O\n0.295612 0.091420 0.795767 O\n0.795788 0.908642 0.704375 O\n0.295612 0.908580 0.204233 O\n0.408565 0.500000 0.500000 O\n0.908659 0.500000 0.000000 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Y",
"Er",
"Al",
"B",
"O"
],
"chemical_system": "Al-B-Er-O-Y",
"density": 4.012566875331651,
"density_atomic": 0.1087832964168225,
"volume": 367.70351071852895,
"volume_molar": 5.535905748732875,
"formula_full": "Y1 Er1 Al6 B8 O24",
"formula_reduced": "YErAl6(BO3)8",
"formula_anonymous": "ABC6D8E24",
"energy": -335.65579861,
"energy_per_atom": -8.391394965249999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -319.16779861,
"band_gap": 5.398100000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011574,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:43.082000Z",
"spacegroup": 3
},
{
"id": "mp-9322",
"created_at": "2022-09-04T14:42:21.440425Z",
"structure_string": "Rb4 Sn4 Se10\n1.0\n4.398760 5.900175 0.000000\n-4.398760 5.900175 0.000000\n0.000000 3.828210 11.657749\nRb Sn Se\n4 4 10\ndirect\n0.591859 0.941565 0.820450 Rb\n0.058435 0.408141 0.679550 Rb\n0.408141 0.058435 0.179550 Rb\n0.941565 0.591859 0.320450 Rb\n0.745353 0.448490 0.056182 Sn\n0.551510 0.254647 0.443818 Sn\n0.254647 0.551510 0.943818 Sn\n0.448490 0.745353 0.556182 Sn\n0.801653 0.198347 0.250000 Se\n0.198347 0.801653 0.750000 Se\n0.642629 0.375640 0.885047 Se\n0.624360 0.357371 0.614953 Se\n0.357371 0.624360 0.114953 Se\n0.375640 0.642629 0.385047 Se\n0.871402 0.751474 0.030985 Se\n0.248526 0.128598 0.469015 Se\n0.751474 0.871402 0.530985 Se\n0.128598 0.248526 0.969015 Se\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Rb",
"Sn",
"Se"
],
"chemical_system": "Rb-Se-Sn",
"density": 4.407973030252109,
"density_atomic": 0.029746279123586922,
"volume": 605.117699770629,
"volume_molar": 20.245022024367486,
"formula_full": "Rb4 Sn4 Se10",
"formula_reduced": "Rb2Sn2Se5",
"formula_anonymous": "A2B2C5",
"energy": -72.75797177,
"energy_per_atom": -4.042109542777777,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -68.03797177,
"band_gap": 0.8432999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0025019,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:42.104000Z",
"spacegroup": 15
}
]
}