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=created_at&page=52",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=created_at&page=50",
"results": [
{
"id": "mp-736581",
"created_at": "2022-09-04T14:39:06.819579Z",
"structure_string": "Zn16 P12 H40 C8 N4 O52\n1.0\n15.414000 0.000000 0.000000\n0.000000 5.348988 0.000000\n0.000000 4.616775 17.673588\nZn P H C N O\n16 12 40 8 4 52\ndirect\n0.902992 0.742092 0.958775 Zn\n0.597008 0.742092 0.458775 Zn\n0.097008 0.257908 0.041225 Zn\n0.402992 0.257908 0.541225 Zn\n0.757409 0.933749 0.682281 Zn\n0.742591 0.933749 0.182281 Zn\n0.242591 0.066251 0.317719 Zn\n0.257409 0.066251 0.817719 Zn\n0.599013 0.799898 0.990126 Zn\n0.900987 0.799898 0.490126 Zn\n0.400987 0.200102 0.009874 Zn\n0.099013 0.200102 0.509874 Zn\n0.729832 0.342143 0.949123 Zn\n0.770168 0.342143 0.449123 Zn\n0.270168 0.657857 0.050877 Zn\n0.229832 0.657857 0.550877 Zn\n0.741014 0.918857 0.858035 P\n0.758986 0.918857 0.358035 P\n0.258986 0.081143 0.141965 P\n0.241014 0.081143 0.641965 P\n0.113731 0.833754 0.942354 P\n0.386269 0.833754 0.442354 P\n0.886269 0.166246 0.057646 P\n0.613731 0.166246 0.557646 P\n0.910799 0.194765 0.583737 P\n0.589201 0.194765 0.083737 P\n0.089201 0.805235 0.416263 P\n0.410799 0.805235 0.916263 P\n0.529492 0.187593 0.691007 H\n0.970508 0.187593 0.191007 H\n0.470508 0.812407 0.308993 H\n0.029492 0.812407 0.808993 H\n0.589175 0.092166 0.769542 H\n0.910825 0.092166 0.269542 H\n0.410825 0.907834 0.230458 H\n0.089175 0.907834 0.730458 H\n0.478998 0.084268 0.776468 H\n0.021002 0.084268 0.276468 H\n0.521002 0.915732 0.223532 H\n0.978998 0.915732 0.723532 H\n0.721898 0.477521 0.640266 H\n0.778102 0.477521 0.140266 H\n0.278102 0.522479 0.359734 H\n0.221898 0.522479 0.859734 H\n0.766026 0.439347 0.720109 H\n0.733974 0.439347 0.220109 H\n0.233974 0.560653 0.279891 H\n0.266026 0.560653 0.779891 H\n0.589573 0.550429 0.741639 H\n0.910427 0.550429 0.241639 H\n0.410427 0.449571 0.258361 H\n0.089573 0.449571 0.758361 H\n0.516943 0.443509 0.817479 H\n0.983057 0.443509 0.317479 H\n0.483057 0.556491 0.182521 H\n0.016943 0.556491 0.682521 H\n0.426793 0.761869 0.727088 H\n0.073207 0.761869 0.227088 H\n0.573207 0.238131 0.272912 H\n0.926793 0.238131 0.772912 H\n0.472639 0.668447 0.648879 H\n0.027361 0.668447 0.148879 H\n0.527361 0.331553 0.351121 H\n0.972639 0.331553 0.851121 H\n0.398485 0.465188 0.708770 H\n0.101515 0.465188 0.208770 H\n0.601515 0.534812 0.291230 H\n0.898485 0.534812 0.791230 H\n0.526633 0.457914 0.757159 C\n0.973367 0.457914 0.257159 C\n0.473367 0.542086 0.242841 C\n0.026633 0.542086 0.742841 C\n0.452880 0.598145 0.708142 C\n0.047120 0.598145 0.208142 C\n0.547120 0.401855 0.291858 C\n0.952880 0.401855 0.791858 C\n0.531885 0.185771 0.748000 N\n0.968115 0.185771 0.248000 N\n0.468115 0.814229 0.252000 N\n0.031885 0.814229 0.752000 N\n0.839081 0.868103 0.864020 O\n0.660919 0.868103 0.364020 O\n0.160919 0.131897 0.135980 O\n0.339081 0.131897 0.635980 O\n0.022320 0.755367 0.922051 O\n0.477680 0.755367 0.422051 O\n0.977680 0.244633 0.077949 O\n0.522320 0.244633 0.577949 O\n0.117960 0.104647 0.956823 O\n0.382040 0.104647 0.456823 O\n0.882040 0.895353 0.043177 O\n0.617960 0.895353 0.543177 O\n0.147930 0.624755 0.014409 O\n0.352070 0.624755 0.514409 O\n0.852070 0.375245 0.985591 O\n0.647930 0.375245 0.485591 O\n0.704477 0.887772 0.782061 O\n0.795523 0.887772 0.282061 O\n0.295523 0.112228 0.217939 O\n0.204477 0.112228 0.717939 O\n0.876617 0.053995 0.663800 O\n0.623383 0.053995 0.163800 O\n0.123383 0.946005 0.336200 O\n0.376617 0.946005 0.836200 O\n0.173826 0.818603 0.875353 O\n0.326174 0.818603 0.375353 O\n0.826174 0.181397 0.124647 O\n0.673826 0.181397 0.624647 O\n0.003511 0.093749 0.578843 O\n0.496489 0.093749 0.078843 O\n0.996489 0.906251 0.421157 O\n0.503511 0.906251 0.921157 O\n0.852806 0.108672 0.521692 O\n0.647194 0.108672 0.021692 O\n0.147194 0.891328 0.478308 O\n0.352806 0.891328 0.978308 O\n0.904677 0.487803 0.570745 O\n0.595323 0.487803 0.070745 O\n0.095323 0.512197 0.429255 O\n0.404677 0.512197 0.929255 O\n0.694754 0.712384 0.925027 O\n0.805246 0.712384 0.425027 O\n0.305246 0.287616 0.074973 O\n0.194754 0.287616 0.574973 O\n0.716110 0.192567 0.864219 O\n0.783890 0.192567 0.364219 O\n0.283890 0.807433 0.135781 O\n0.216110 0.807433 0.635781 O\n0.755663 0.566612 0.672151 O\n0.744337 0.566612 0.172151 O\n0.244337 0.433388 0.327849 O\n0.255663 0.433388 0.827849 O\n",
"nsites": 132,
"nelements": 6,
"elements": [
"Zn",
"P",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-N-O-P-Zn",
"density": 2.7835223561275266,
"density_atomic": 0.09058623847774812,
"volume": 1457.1749773275428,
"volume_molar": 6.647964261678994,
"formula_full": "Zn16 P12 H40 C8 N4 O52",
"formula_reduced": "Zn4P3H10C2NO13",
"formula_anonymous": "AB2C3D4E10F13",
"energy": -796.70985267,
"energy_per_atom": -6.035680702045455,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -759.54185267,
"band_gap": 3.8981,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0952516,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:29.287000Z",
"spacegroup": 14
},
{
"id": "mp-18946",
"created_at": "2022-09-04T14:39:06.821395Z",
"structure_string": "V2 B2 O6\n1.0\n4.272359 0.010120 3.675499\n1.692512 3.922826 3.675499\n0.015349 0.010120 5.635789\nV B O\n2 2 6\ndirect\n0.500000 0.500000 0.500000 V\n0.000000 0.000000 0.000000 V\n0.750000 0.750000 0.750000 B\n0.250000 0.250000 0.250000 B\n0.454010 0.045990 0.750000 O\n0.750000 0.454010 0.045990 O\n0.954010 0.250000 0.545990 O\n0.545990 0.954010 0.250000 O\n0.250000 0.545990 0.954010 O\n0.045990 0.750000 0.454010 O\n",
"nsites": 10,
"nelements": 3,
"elements": [
"V",
"B",
"O"
],
"chemical_system": "B-O-V",
"density": 3.875868590160415,
"density_atomic": 0.1063365710891818,
"volume": 94.04102368143178,
"volume_molar": 5.663282818240756,
"formula_full": "V2 B2 O6",
"formula_reduced": "VBO3",
"formula_anonymous": "ABC3",
"energy": -88.48075437,
"energy_per_atom": -8.848075437,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -80.95875437000001,
"band_gap": 1.6396000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0011285,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:43.586000Z",
"spacegroup": 167
},
{
"id": "mp-1222030",
"created_at": "2022-09-04T14:39:06.828826Z",
"structure_string": "Mn4 Fe8 P8 O44\n1.0\n7.920902 0.000000 0.000000\n0.000000 9.546198 0.000000\n0.000000 0.000000 9.673987\nMn Fe P O\n4 8 8 44\ndirect\n0.359977 0.383333 0.792417 Mn\n0.859977 0.616667 0.207583 Mn\n0.859977 0.116667 0.292417 Mn\n0.359977 0.883333 0.707583 Mn\n0.998810 0.502081 0.751235 Fe\n0.498810 0.997919 0.251235 Fe\n0.498810 0.497919 0.248765 Fe\n0.998810 0.002081 0.748765 Fe\n0.137492 0.879884 0.208131 Fe\n0.637492 0.120116 0.791869 Fe\n0.637492 0.620116 0.708131 Fe\n0.137492 0.379884 0.291869 Fe\n0.715439 0.392416 0.961752 P\n0.784713 0.892806 0.043079 P\n0.215439 0.607584 0.038248 P\n0.284713 0.107194 0.956921 P\n0.284713 0.607194 0.543079 P\n0.215439 0.107584 0.461752 P\n0.784713 0.392806 0.456921 P\n0.715439 0.892416 0.538248 P\n0.582569 0.470755 0.866578 O\n0.912778 0.975097 0.140279 O\n0.082569 0.529245 0.133422 O\n0.412778 0.024903 0.859721 O\n0.412778 0.524903 0.640279 O\n0.082569 0.029245 0.366578 O\n0.912778 0.475097 0.359721 O\n0.582569 0.970755 0.633422 O\n0.674777 0.234285 0.962055 O\n0.831398 0.734462 0.049967 O\n0.174777 0.765715 0.037945 O\n0.331398 0.265538 0.950033 O\n0.331398 0.765538 0.549967 O\n0.174777 0.265715 0.462055 O\n0.831398 0.234462 0.450033 O\n0.674777 0.734285 0.537945 O\n0.857299 0.149492 0.720606 O\n0.650363 0.654553 0.275205 O\n0.357299 0.850508 0.279394 O\n0.150363 0.345447 0.724795 O\n0.150363 0.845447 0.775205 O\n0.357299 0.350508 0.220606 O\n0.650363 0.154553 0.224795 O\n0.857299 0.649492 0.779394 O\n0.489319 0.255891 0.704922 O\n0.989319 0.744109 0.295078 O\n0.489319 0.755891 0.795078 O\n0.989319 0.244109 0.204922 O\n0.709405 0.453614 0.111307 O\n0.796828 0.943176 0.891628 O\n0.209405 0.546386 0.888693 O\n0.296828 0.056824 0.108372 O\n0.296828 0.556824 0.391628 O\n0.209405 0.046386 0.611307 O\n0.796828 0.443176 0.608372 O\n0.709405 0.953614 0.388693 O\n0.895503 0.411942 0.904468 O\n0.603330 0.913622 0.094439 O\n0.395503 0.588058 0.095532 O\n0.103330 0.086378 0.905561 O\n0.103330 0.586378 0.594439 O\n0.395503 0.088058 0.404468 O\n0.603330 0.413622 0.405561 O\n0.895503 0.911942 0.595532 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Mn",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Mn-O-P",
"density": 3.6735933486325965,
"density_atomic": 0.08749221198172694,
"volume": 731.4936786987009,
"volume_molar": 6.883059215896548,
"formula_full": "Mn4 Fe8 P8 O44",
"formula_reduced": "MnFe2P2O11",
"formula_anonymous": "AB2C2D11",
"energy": -487.24668271,
"energy_per_atom": -7.61322941734375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -432.29868271,
"band_gap": 0.0030000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 43.9997213,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:37.844000Z",
"spacegroup": 33
},
{
"id": "mp-560660",
"created_at": "2022-09-04T14:39:06.831610Z",
"structure_string": "Ba8 Eu8 Zn6 Pt2 O30\n1.0\n5.911033 -10.238210 0.000000\n5.911033 10.238210 0.000000\n0.000000 0.000000 6.852625\nBa Eu Zn Pt O\n8 8 6 2 30\ndirect\n0.333333 0.666667 0.332139 Ba\n0.340400 0.170200 0.161444 Ba\n0.829800 0.170200 0.161444 Ba\n0.170200 0.829800 0.661444 Ba\n0.659600 0.829800 0.661444 Ba\n0.666667 0.333333 0.832139 Ba\n0.170200 0.340400 0.661444 Ba\n0.829800 0.659600 0.161444 Ba\n0.480202 0.519798 0.005869 Eu\n0.000000 0.000000 0.841419 Eu\n0.519798 0.480202 0.505869 Eu\n0.480202 0.960403 0.005869 Eu\n0.039597 0.519798 0.005869 Eu\n0.000000 0.000000 0.341419 Eu\n0.960403 0.480202 0.505869 Eu\n0.519798 0.039597 0.505869 Eu\n0.172054 0.344108 0.174546 Zn\n0.172054 0.827946 0.174546 Zn\n0.827946 0.655892 0.674546 Zn\n0.827946 0.172054 0.674546 Zn\n0.655892 0.827946 0.174546 Zn\n0.344108 0.172054 0.674546 Zn\n0.666667 0.333333 0.316626 Pt\n0.333333 0.666667 0.816626 Pt\n0.942285 0.337673 0.802890 O\n0.168115 0.084058 0.572823 O\n0.415131 0.830262 0.655785 O\n0.251673 0.748327 0.987509 O\n0.604612 0.662327 0.302890 O\n0.337673 0.942285 0.302890 O\n0.337673 0.395388 0.302890 O\n0.584869 0.169738 0.155785 O\n0.915942 0.084058 0.572823 O\n0.748327 0.496654 0.487509 O\n0.084058 0.915942 0.072823 O\n0.503346 0.251673 0.487509 O\n0.415131 0.584869 0.655785 O\n0.395388 0.057715 0.802890 O\n0.584869 0.415131 0.155785 O\n0.604612 0.942285 0.302890 O\n0.057715 0.662327 0.302890 O\n0.662327 0.057715 0.802890 O\n0.395388 0.337673 0.802890 O\n0.496654 0.748327 0.987509 O\n0.084058 0.168115 0.072823 O\n0.169738 0.584869 0.655785 O\n0.915942 0.831885 0.572823 O\n0.831885 0.915942 0.072823 O\n0.830262 0.415131 0.155785 O\n0.251673 0.503346 0.987509 O\n0.942285 0.604612 0.802890 O\n0.748327 0.251673 0.487509 O\n0.057715 0.395388 0.302890 O\n0.662327 0.604612 0.802890 O\n",
"nsites": 54,
"nelements": 5,
"elements": [
"Ba",
"Eu",
"Zn",
"Pt",
"O"
],
"chemical_system": "Ba-Eu-O-Pt-Zn",
"density": 7.16119339178485,
"density_atomic": 0.06510575515581314,
"volume": 829.4197628268884,
"volume_molar": 9.249782520128402,
"formula_full": "Ba8 Eu8 Zn6 Pt2 O30",
"formula_reduced": "Ba4Eu4Zn3PtO15",
"formula_anonymous": "AB3C4D4E15",
"energy": -399.51620833,
"energy_per_atom": -7.398448302407407,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -378.90620833,
"band_gap": 0.0611999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 34.5739374,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:40.587000Z",
"spacegroup": 186
},
{
"id": "mp-752596",
"created_at": "2022-09-04T14:39:06.834513Z",
"structure_string": "Yb4 Sm4 O12\n1.0\n5.883046 0.000000 0.000000\n0.000000 5.981304 0.000000\n0.000000 0.000000 8.430255\nYb Sm O\n4 4 12\ndirect\n0.499722 0.021590 0.733389 Yb\n0.999722 0.478410 0.233389 Yb\n0.000278 0.521590 0.733389 Yb\n0.500278 0.978410 0.233389 Yb\n0.999335 0.041674 0.464158 Sm\n0.499335 0.458326 0.964158 Sm\n0.500665 0.541674 0.464158 Sm\n0.000665 0.958326 0.964158 Sm\n0.638808 0.094448 0.991525 O\n0.140318 0.115195 0.196226 O\n0.208246 0.235329 0.839505 O\n0.708246 0.264671 0.339505 O\n0.640318 0.384805 0.696226 O\n0.138808 0.405552 0.491525 O\n0.861192 0.594448 0.991525 O\n0.359682 0.615195 0.196226 O\n0.291754 0.735329 0.839505 O\n0.791754 0.764671 0.339505 O\n0.859682 0.884805 0.696226 O\n0.361192 0.905552 0.491525 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Yb",
"Sm",
"O"
],
"chemical_system": "O-Sm-Yb",
"density": 8.315915194050714,
"density_atomic": 0.0674203750369584,
"volume": 296.646228814901,
"volume_molar": 8.932226729232509,
"formula_full": "Yb4 Sm4 O12",
"formula_reduced": "YbSmO3",
"formula_anonymous": "ABC3",
"energy": -149.4130225,
"energy_per_atom": -7.470651125000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -141.1690225,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0014211,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.068000Z",
"spacegroup": 33
},
{
"id": "mp-1246401",
"created_at": "2022-09-04T14:39:06.837724Z",
"structure_string": "Rb4 Ni4 N4\n1.0\n11.004463 0.000000 0.000000\n0.000000 3.475877 0.000000\n0.000000 0.000000 6.308517\nRb Ni N\n4 4 4\ndirect\n0.658625 0.250000 0.069215 Rb\n0.158625 0.250000 0.430785 Rb\n0.341375 0.750000 0.930785 Rb\n0.841375 0.750000 0.569215 Rb\n0.552193 0.250000 0.581807 Ni\n0.052193 0.250000 0.918193 Ni\n0.447807 0.750000 0.418193 Ni\n0.947807 0.750000 0.081807 Ni\n0.929379 0.250000 0.158186 N\n0.429379 0.250000 0.341814 N\n0.070621 0.750000 0.841814 N\n0.570621 0.750000 0.658186 N\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Rb",
"Ni",
"N"
],
"chemical_system": "N-Ni-Rb",
"density": 4.353784263282904,
"density_atomic": 0.04973025818998035,
"volume": 241.3017835973705,
"volume_molar": 12.10961088718687,
"formula_full": "Rb4 Ni4 N4",
"formula_reduced": "RbNiN",
"formula_anonymous": "ABC",
"energy": -60.75398616,
"energy_per_atom": -5.06283218,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -59.30998616000001,
"band_gap": 0.0689999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0028275,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.423000Z",
"spacegroup": 62
},
{
"id": "mp-1174271",
"created_at": "2022-09-04T14:39:06.840776Z",
"structure_string": "Li7 Co5 O12\n1.0\n2.878531 0.000000 0.000000\n-1.375095 7.529383 0.000000\n-0.067319 -1.818874 9.611579\nLi Co O\n7 5 12\ndirect\n0.750535 0.000269 0.748532 Li\n0.249465 0.999731 0.251468 Li\n0.421253 0.340644 0.755618 Li\n0.921032 0.336341 0.247830 Li\n0.078968 0.663659 0.752170 Li\n0.578747 0.659356 0.244382 Li\n0.000000 0.500000 0.000000 Li\n0.670510 0.825830 0.997544 Co\n0.329490 0.174170 0.002456 Co\n0.165492 0.833114 0.497664 Co\n0.834508 0.166886 0.502336 Co\n0.500000 0.500000 0.500000 Co\n0.215762 0.920019 0.895938 O\n0.708640 0.917163 0.378857 O\n0.872984 0.235371 0.891140 O\n0.380627 0.259538 0.387786 O\n0.552187 0.609323 0.884516 O\n0.040226 0.580465 0.383304 O\n0.291360 0.082837 0.621143 O\n0.784238 0.079981 0.104062 O\n0.959774 0.419535 0.616696 O\n0.447813 0.390677 0.115484 O\n0.619373 0.740462 0.612214 O\n0.127016 0.764629 0.108860 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Li",
"Co",
"O"
],
"chemical_system": "Co-Li-O",
"density": 4.266554576944881,
"density_atomic": 0.11520894556432981,
"volume": 208.31715699193686,
"volume_molar": 5.2271468422019245,
"formula_full": "Li7 Co5 O12",
"formula_reduced": "Li7Co5O12",
"formula_anonymous": "A5B7C12",
"energy": -149.42819411,
"energy_per_atom": -6.226174754583333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -132.99419411,
"band_gap": 0.6856,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9999902,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.616000Z",
"spacegroup": 2
},
{
"id": "mp-672671",
"created_at": "2022-09-04T14:39:06.848882Z",
"structure_string": "Pb3 I6\n1.0\n21.987587 -2.341218 0.000000\n21.987587 2.341218 0.000000\n21.738296 0.000000 4.047438\nPb I\n3 6\ndirect\n0.000000 0.000000 0.000000 Pb\n0.555540 0.555540 0.555540 Pb\n0.444460 0.444460 0.444460 Pb\n0.082343 0.082343 0.082343 I\n0.304581 0.304581 0.304581 I\n0.806587 0.806587 0.806587 I\n0.193413 0.193413 0.193413 I\n0.917657 0.917657 0.917657 I\n0.695419 0.695419 0.695419 I\n",
"nsites": 9,
"nelements": 2,
"elements": [
"Pb",
"I"
],
"chemical_system": "I-Pb",
"density": 5.511249517461467,
"density_atomic": 0.02159796751605595,
"volume": 416.7058772224466,
"volume_molar": 27.88290497947613,
"formula_full": "Pb3 I6",
"formula_reduced": "PbI2",
"formula_anonymous": "AB2",
"energy": -28.50280201,
"energy_per_atom": -3.166978001111111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -26.22880201,
"band_gap": 2.3308,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 8.47e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:31.515000Z",
"spacegroup": 166
},
{
"id": "mp-1112198",
"created_at": "2022-09-04T14:39:06.849763Z",
"structure_string": "K2 Hg1 Rh1 F6\n1.0\n0.000000 4.473637 4.473637\n4.473637 0.000000 4.473637\n4.473637 4.473637 0.000000\nK Hg Rh F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Hg\n0.000000 0.000000 0.000000 Rh\n0.771155 0.228845 0.228845 F\n0.228845 0.228845 0.771155 F\n0.228845 0.771155 0.771155 F\n0.228845 0.771155 0.228845 F\n0.771155 0.228845 0.771155 F\n0.771155 0.771155 0.228845 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
"K",
"Hg",
"Rh",
"F"
],
"chemical_system": "F-Hg-K-Rh",
"density": 4.596639874689285,
"density_atomic": 0.05584544801509274,
"volume": 179.06562406478338,
"volume_molar": 10.783583933953688,
"formula_full": "K2 Hg1 Rh1 F6",
"formula_reduced": "K2HgRhF6",
"formula_anonymous": "ABC2D6",
"energy": -43.12137731,
"energy_per_atom": -4.312137731,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -40.34937731,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004449,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41.224000Z",
"spacegroup": 225
},
{
"id": "mp-760921",
"created_at": "2022-09-04T14:39:06.851134Z",
"structure_string": "Co8 O4 F12\n1.0\n3.262369 -3.432344 0.000000\n3.262369 3.432344 0.000000\n0.000000 0.000000 12.236696\nCo O F\n8 4 12\ndirect\n0.959764 0.959764 0.000000 Co\n0.022558 0.022558 0.249469 Co\n0.024170 0.024170 0.500000 Co\n0.022558 0.022558 0.750531 Co\n0.492269 0.492269 0.124877 Co\n0.488736 0.488736 0.625564 Co\n0.488736 0.488736 0.374436 Co\n0.492269 0.492269 0.875123 Co\n0.318547 0.318547 0.248494 O\n0.318547 0.318547 0.751506 O\n0.316533 0.316533 0.500000 O\n0.663394 0.663394 0.000000 O\n0.789808 0.193668 0.125298 F\n0.812991 0.204424 0.621839 F\n0.812991 0.204424 0.378161 F\n0.789808 0.193668 0.874702 F\n0.277676 0.277676 0.000000 F\n0.706166 0.706166 0.251479 F\n0.700126 0.700126 0.500000 F\n0.706166 0.706166 0.748521 F\n0.193668 0.789808 0.125298 F\n0.204424 0.812991 0.621839 F\n0.204424 0.812991 0.378161 F\n0.193668 0.789808 0.874702 F\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Co",
"O",
"F"
],
"chemical_system": "Co-F-O",
"density": 4.6260276790462465,
"density_atomic": 0.08757762951326363,
"volume": 274.0425852285166,
"volume_molar": 6.876345927001765,
"formula_full": "Co8 O4 F12",
"formula_reduced": "Co2OF3",
"formula_anonymous": "AB2C3",
"energy": -138.40047687,
"energy_per_atom": -5.76668653625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -117.00447687,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.5887572,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:38.043000Z",
"spacegroup": 38
},
{
"id": "mp-1207689",
"created_at": "2022-09-04T14:39:06.852288Z",
"structure_string": "Y4 Cl4 O8\n1.0\n3.596208 0.000000 0.000000\n0.000000 6.278051 0.000000\n0.000000 0.000000 11.896001\nY Cl O\n4 4 8\ndirect\n0.250000 0.752297 0.081416 Y\n0.750000 0.247703 0.918584 Y\n0.750000 0.252297 0.418584 Y\n0.250000 0.747703 0.581416 Y\n0.250000 0.096147 0.260587 Cl\n0.750000 0.903853 0.739413 Cl\n0.750000 0.596147 0.239413 Cl\n0.250000 0.403853 0.760587 Cl\n0.250000 0.403329 0.028633 O\n0.750000 0.596671 0.971367 O\n0.750000 0.903329 0.471367 O\n0.250000 0.096671 0.528633 O\n0.250000 0.509219 0.435673 O\n0.750000 0.490781 0.564327 O\n0.750000 0.009219 0.064327 O\n0.250000 0.990781 0.935673 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Y",
"Cl",
"O"
],
"chemical_system": "Cl-O-Y",
"density": 3.8668523462928004,
"density_atomic": 0.05957298318453597,
"volume": 268.57812291248996,
"volume_molar": 10.108845382722473,
"formula_full": "Y4 Cl4 O8",
"formula_reduced": "YClO2",
"formula_anonymous": "ABC2",
"energy": -106.99710089,
"energy_per_atom": -6.687318805625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -99.04510089,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0073275,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.885000Z",
"spacegroup": 62
},
{
"id": "mp-1210754",
"created_at": "2022-09-04T14:39:06.852813Z",
"structure_string": "Lu10 Ni4 Sb2\n1.0\n-3.700511 3.700511 6.709311\n3.700511 -3.700511 6.709311\n3.700511 3.700511 -6.709311\nLu Ni Sb\n10 4 2\ndirect\n0.000000 0.000000 0.000000 Lu\n0.500000 0.500000 0.000000 Lu\n0.795291 0.295291 0.817578 Lu\n0.204709 0.704709 0.182422 Lu\n0.477713 0.977713 0.182422 Lu\n0.295291 0.477713 0.500000 Lu\n0.022287 0.204709 0.500000 Lu\n0.522287 0.022287 0.817578 Lu\n0.704709 0.522287 0.500000 Lu\n0.977713 0.795291 0.500000 Lu\n0.128352 0.628352 0.756705 Ni\n0.871648 0.371648 0.243295 Ni\n0.628352 0.871648 0.500000 Ni\n0.371648 0.128352 0.500000 Ni\n0.250000 0.250000 0.000000 Sb\n0.750000 0.750000 0.000000 Sb\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Lu",
"Ni",
"Sb"
],
"chemical_system": "Lu-Ni-Sb",
"density": 10.066902788478078,
"density_atomic": 0.04353701694616695,
"volume": 367.5033597222296,
"volume_molar": 13.832231012626133,
"formula_full": "Lu10 Ni4 Sb2",
"formula_reduced": "Lu5Ni2Sb",
"formula_anonymous": "AB2C5",
"energy": -86.01462519,
"energy_per_atom": -5.375914074375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -85.63062519,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0200379,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.109000Z",
"spacegroup": 140
}
]
}