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=total_magnetization&page=20",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=total_magnetization&page=18",
"results": [
{
"id": "mp-972112",
"created_at": "2022-09-04T14:39:09.636608Z",
"structure_string": "Sr4 Mg2 U2 O12\n1.0\n5.876014 0.000000 0.000000\n0.000000 5.851471 0.000000\n0.000000 5.806781 8.260353\nSr Mg U O\n4 2 2 12\ndirect\n0.031674 0.261377 0.747793 Sr\n0.531674 0.738623 0.752207 Sr\n0.468326 0.261377 0.247793 Sr\n0.968326 0.738623 0.252207 Sr\n0.500000 0.500000 0.500000 Mg\n0.000000 0.500000 0.000000 Mg\n0.000000 0.000000 0.500000 U\n0.500000 0.000000 0.000000 U\n0.720972 0.259045 0.456089 O\n0.784943 0.679657 0.540166 O\n0.279028 0.740955 0.543911 O\n0.980997 0.832399 0.746952 O\n0.480997 0.167601 0.753048 O\n0.779028 0.259045 0.956089 O\n0.284943 0.320343 0.959834 O\n0.715057 0.679657 0.040166 O\n0.220972 0.740955 0.043911 O\n0.519003 0.832399 0.246952 O\n0.019003 0.167601 0.253048 O\n0.215057 0.320343 0.459834 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Sr",
"Mg",
"U",
"O"
],
"chemical_system": "Mg-O-Sr-U",
"density": 6.239133278427522,
"density_atomic": 0.07041797141238089,
"volume": 284.0184060809738,
"volume_molar": 8.551994099252322,
"formula_full": "Sr4 Mg2 U2 O12",
"formula_reduced": "Sr2MgUO6",
"formula_anonymous": "ABC2D6",
"energy": -161.56712993,
"energy_per_atom": -8.0783564965,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -153.32312993,
"band_gap": 2.1157,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:43.105000Z",
"spacegroup": 14
},
{
"id": "mp-21275",
"created_at": "2022-09-04T14:39:08.950141Z",
"structure_string": "Ni4 Sb8 O16\n1.0\n6.056630 0.000000 0.000000\n0.000000 8.477577 0.000000\n0.000000 0.000000 8.477577\nNi Sb O\n4 8 16\ndirect\n0.750000 0.500000 0.000000 Ni\n0.250000 0.500000 0.000000 Ni\n0.250000 0.000000 0.500000 Ni\n0.750000 0.000000 0.500000 Ni\n0.000000 0.827864 0.835148 Sb\n0.500000 0.164852 0.827864 Sb\n0.500000 0.835148 0.172136 Sb\n0.000000 0.172136 0.164852 Sb\n0.000000 0.672136 0.335148 Sb\n0.000000 0.327864 0.664852 Sb\n0.500000 0.664852 0.672136 Sb\n0.500000 0.335148 0.327864 Sb\n0.500000 0.862752 0.402553 O\n0.500000 0.137248 0.597447 O\n0.000000 0.402553 0.137248 O\n0.000000 0.597447 0.862752 O\n0.000000 0.902553 0.362752 O\n0.500000 0.637248 0.902553 O\n0.500000 0.362752 0.097447 O\n0.000000 0.097447 0.637248 O\n0.750000 0.676500 0.176500 O\n0.250000 0.823500 0.676500 O\n0.250000 0.176500 0.323500 O\n0.750000 0.323500 0.823500 O\n0.250000 0.676500 0.176500 O\n0.750000 0.823500 0.676500 O\n0.750000 0.176500 0.323500 O\n0.250000 0.323500 0.823500 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Ni",
"Sb",
"O"
],
"chemical_system": "Ni-O-Sb",
"density": 5.588122841463149,
"density_atomic": 0.06432554904949407,
"volume": 435.2858298722943,
"volume_molar": 9.361973351158461,
"formula_full": "Ni4 Sb8 O16",
"formula_reduced": "Ni(SbO2)2",
"formula_anonymous": "AB2C4",
"energy": -180.76743097,
"energy_per_atom": -6.455979677499999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -159.61143097,
"band_gap": 1.7233,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:41.189000Z",
"spacegroup": 135
},
{
"id": "mp-625826",
"created_at": "2022-09-04T14:39:35.149472Z",
"structure_string": "Zn4 H8 O8\n1.0\n5.437704 0.000000 0.000000\n0.000000 5.957840 0.000000\n0.000000 0.000000 6.338268\nZn H O\n4 8 8\ndirect\n0.883988 0.549000 0.212424 Zn\n0.116012 0.049000 0.287576 Zn\n0.383988 0.951000 0.787576 Zn\n0.616012 0.451000 0.712424 Zn\n0.334573 0.400959 0.279713 H\n0.665427 0.900959 0.220287 H\n0.834573 0.099041 0.720287 H\n0.165427 0.599041 0.779713 H\n0.816598 0.775518 0.897938 H\n0.183402 0.275518 0.602062 H\n0.316598 0.724482 0.102062 H\n0.683402 0.224482 0.397938 H\n0.183054 0.365226 0.198966 O\n0.816946 0.865226 0.301034 O\n0.683054 0.134774 0.801034 O\n0.316946 0.634774 0.698966 O\n0.852054 0.614500 0.896844 O\n0.147946 0.114500 0.603156 O\n0.352054 0.885500 0.103156 O\n0.647946 0.385500 0.396844 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Zn",
"H",
"O"
],
"chemical_system": "H-O-Zn",
"density": 3.2160583895726904,
"density_atomic": 0.09739911216864368,
"volume": 205.34068077921071,
"volume_molar": 6.1829524170331664,
"formula_full": "Zn4 H8 O8",
"formula_reduced": "Zn(HO)2",
"formula_anonymous": "AB2C2",
"energy": -99.90939329,
"energy_per_atom": -4.9954696645,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -94.41339329,
"band_gap": 2.6221,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:26.726000Z",
"spacegroup": 19
},
{
"id": "mp-1520168",
"created_at": "2022-09-04T14:39:08.762558Z",
"structure_string": "Na1 Ca1 Tb1 W1 O6\n1.0\n0.000000 -4.163277 -4.163277\n4.163277 0.000000 -4.163277\n4.163277 -4.163277 0.000000\nNa Ca Tb W O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 Ca\n-0.000000 -0.000000 -0.000000 Tb\n0.500000 0.500000 0.500000 W\n0.733187 0.266813 0.266813 O\n0.266813 0.733187 0.733187 O\n0.733187 0.266813 0.733187 O\n0.266813 0.733187 0.266813 O\n0.733187 0.733187 0.266813 O\n0.266813 0.266813 0.733187 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Na",
"Ca",
"Tb",
"W",
"O"
],
"chemical_system": "Ca-Na-O-Tb-W",
"density": 5.773901681703833,
"density_atomic": 0.0692889663476263,
"volume": 144.32312281625747,
"volume_molar": 8.6913416052227,
"formula_full": "Na1 Ca1 Tb1 W1 O6",
"formula_reduced": "NaCaTbWO6",
"formula_anonymous": "ABCDE6",
"energy": -78.89680778,
"energy_per_atom": -7.889680778000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -70.33680778,
"band_gap": 2.8566,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:33.435000Z",
"spacegroup": 216
},
{
"id": "mp-22685",
"created_at": "2022-09-04T14:39:13.569370Z",
"structure_string": "Tb1 In1 Cu2\n1.0\n0.000000 3.325290 3.325290\n3.325290 0.000000 3.325290\n3.325290 3.325290 0.000000\nTb In Cu\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Tb\n0.500000 0.500000 0.500000 In\n0.250000 0.250000 0.250000 Cu\n0.750000 0.750000 0.750000 Cu\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Tb",
"In",
"Cu"
],
"chemical_system": "Cu-In-Tb",
"density": 9.05099944425119,
"density_atomic": 0.054392800126833805,
"volume": 73.53914471534377,
"volume_molar": 11.071577021145258,
"formula_full": "Tb1 In1 Cu2",
"formula_reduced": "TbInCu2",
"formula_anonymous": "ABC2",
"energy": -16.88466999,
"energy_per_atom": -4.2211674975,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -16.88466999,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:29.412000Z",
"spacegroup": 225
},
{
"id": "mp-770904",
"created_at": "2022-09-04T14:39:19.848305Z",
"structure_string": "Li12 Mn4 B8 O24\n1.0\n-5.077146 6.351965 0.217581\n-0.054074 -3.985751 7.216742\n5.255732 6.409242 0.161382\nLi Mn B O\n12 4 8 24\ndirect\n0.823319 0.893497 0.003541 Li\n0.323324 0.893527 0.503528 Li\n0.676670 0.106464 0.496471 Li\n0.176685 0.106557 0.996483 Li\n0.007067 0.243971 0.309715 Li\n0.507087 0.243956 0.809737 Li\n0.492925 0.756044 0.190287 Li\n0.992937 0.756050 0.690281 Li\n0.472993 0.553024 0.853818 Li\n0.973016 0.553054 0.353766 Li\n0.026981 0.446968 0.646208 Li\n0.527001 0.446970 0.146212 Li\n0.860624 0.227462 0.947715 Mn\n0.639472 0.772472 0.552446 Mn\n0.360622 0.227608 0.447675 Mn\n0.139347 0.772250 0.052100 Mn\n0.282989 0.558972 0.446974 B\n0.782975 0.558909 0.947009 B\n0.217011 0.441082 0.053004 B\n0.717019 0.441005 0.552994 B\n0.428287 0.877753 0.786043 B\n0.928284 0.877750 0.286068 B\n0.071675 0.122340 0.713946 B\n0.571714 0.122247 0.213919 B\n0.551618 0.367384 0.629975 O\n0.051614 0.367401 0.129983 O\n0.948369 0.632603 0.870028 O\n0.448391 0.632603 0.370036 O\n0.481061 0.724536 0.746143 O\n0.981144 0.724552 0.246085 O\n0.018835 0.275610 0.753931 O\n0.518867 0.275478 0.253918 O\n0.519053 0.983116 0.675164 O\n0.019012 0.983165 0.175234 O\n0.980995 0.016896 0.824781 O\n0.480971 0.016877 0.324800 O\n0.222380 0.377328 0.451160 O\n0.722429 0.377237 0.951181 O\n0.277588 0.622718 0.048852 O\n0.777652 0.622640 0.548840 O\n0.166712 0.658688 0.519338 O\n0.666724 0.658648 0.019354 O\n0.333291 0.341335 0.980640 O\n0.833290 0.341274 0.480630 O\n0.198751 0.078975 0.585979 O\n0.698857 0.078913 0.085931 O\n0.301224 0.921095 0.914027 O\n0.801148 0.920994 0.414052 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Li",
"Mn",
"B",
"O"
],
"chemical_system": "B-Li-Mn-O",
"density": 2.6562144893812882,
"density_atomic": 0.09926244777049735,
"volume": 483.5665559142749,
"volume_molar": 6.066887221967029,
"formula_full": "Li12 Mn4 B8 O24",
"formula_reduced": "Li3Mn(BO3)2",
"formula_anonymous": "AB2C3D6",
"energy": -352.73049588000003,
"energy_per_atom": -7.3485519975,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -329.57049588,
"band_gap": 1.4244,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41.861000Z",
"spacegroup": 2
},
{
"id": "mp-551092",
"created_at": "2022-09-04T14:39:19.397136Z",
"structure_string": "K2 Li2 Zn2 O4\n1.0\n1.693534 5.482382 0.000000\n-1.693534 5.482382 0.000000\n0.000000 4.176528 7.213087\nK Li Zn O\n2 2 2 4\ndirect\n0.836515 0.836515 0.629932 K\n0.163485 0.163485 0.370068 K\n0.341120 0.341120 0.945007 Li\n0.658880 0.658880 0.054993 Li\n0.044117 0.044117 0.817541 Zn\n0.955883 0.955883 0.182459 Zn\n0.461437 0.461437 0.306645 O\n0.538563 0.538563 0.693355 O\n0.837993 0.837993 0.062149 O\n0.162007 0.162007 0.937851 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"K",
"Li",
"Zn",
"O"
],
"chemical_system": "K-Li-O-Zn",
"density": 3.5567757696203586,
"density_atomic": 0.07465959348015128,
"volume": 133.94125970775025,
"volume_molar": 8.066131195317887,
"formula_full": "K2 Li2 Zn2 O4",
"formula_reduced": "KLiZnO2",
"formula_anonymous": "ABCD2",
"energy": -46.48744361,
"energy_per_atom": -4.648744361,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -43.73944361,
"band_gap": 2.0766,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:28.436000Z",
"spacegroup": 12
},
{
"id": "mp-1105944",
"created_at": "2022-09-04T14:39:06.786063Z",
"structure_string": "H2 S4 N2 O8 F4\n1.0\n7.978417 0.000000 0.000000\n0.000000 5.296802 0.000000\n0.000000 1.246063 6.813349\nH S N O F\n2 4 2 8 4\ndirect\n0.004357 0.041393 0.220120 H\n0.504357 0.958607 0.779880 H\n0.932314 0.676428 0.104844 S\n0.432314 0.323572 0.895156 S\n0.209692 0.771014 0.366587 S\n0.709692 0.228986 0.633413 S\n0.028351 0.846919 0.248568 N\n0.528351 0.153081 0.751432 N\n0.776063 0.797610 0.051050 O\n0.276063 0.202390 0.948950 O\n0.949538 0.411156 0.186482 O\n0.449538 0.588844 0.813518 O\n0.318865 0.637051 0.258126 O\n0.818865 0.362949 0.741874 O\n0.256171 0.990608 0.445171 O\n0.756171 0.009392 0.554829 O\n0.046865 0.726568 0.914923 F\n0.546865 0.273432 0.085077 F\n0.140983 0.563932 0.542627 F\n0.640983 0.436068 0.457373 F\n",
"nsites": 20,
"nelements": 5,
"elements": [
"H",
"S",
"N",
"O",
"F"
],
"chemical_system": "F-H-N-O-S",
"density": 2.089296441568851,
"density_atomic": 0.06946065751642833,
"volume": 287.9327768423405,
"volume_molar": 8.669858557811216,
"formula_full": "H2 S4 N2 O8 F4",
"formula_reduced": "HS2N(O2F)2",
"formula_anonymous": "ABC2D2E4",
"energy": -116.73305081,
"energy_per_atom": -5.836652540499999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -108.66705081,
"band_gap": 5.8161,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:29.528000Z",
"spacegroup": 4
},
{
"id": "mp-1020724",
"created_at": "2022-09-04T14:39:08.413669Z",
"structure_string": "Na14 Al8 P18 O64\n1.0\n14.223634 0.000000 0.000000\n0.000000 14.223634 0.000000\n0.000000 0.000000 6.237383\nNa Al P O\n14 8 18 64\ndirect\n0.923031 0.259025 0.592268 Na\n0.576969 0.759025 0.907732 Na\n0.076969 0.740975 0.592268 Na\n0.423031 0.240975 0.907732 Na\n0.740975 0.923031 0.407732 Na\n0.240975 0.576969 0.092268 Na\n0.259025 0.076969 0.407732 Na\n0.759025 0.423031 0.092268 Na\n0.000000 0.500000 0.815384 Na\n0.500000 0.000000 0.684616 Na\n0.500000 0.000000 0.184616 Na\n0.000000 0.500000 0.315384 Na\n0.000000 0.000000 0.500000 Na\n0.500000 0.500000 0.000000 Na\n0.820859 0.122122 0.137133 Al\n0.679141 0.622122 0.362867 Al\n0.179141 0.877878 0.137133 Al\n0.320859 0.377878 0.362867 Al\n0.877878 0.820859 0.862867 Al\n0.377878 0.679141 0.637133 Al\n0.122122 0.179141 0.862867 Al\n0.622122 0.320859 0.637133 Al\n0.127722 0.242042 0.350081 P\n0.372278 0.742042 0.149919 P\n0.872278 0.757958 0.350081 P\n0.627722 0.257958 0.149919 P\n0.757958 0.127722 0.649919 P\n0.257958 0.372278 0.850081 P\n0.242042 0.872278 0.649919 P\n0.742042 0.627722 0.850081 P\n0.961791 0.299637 0.100539 P\n0.538209 0.799637 0.399461 P\n0.038209 0.700363 0.100539 P\n0.461791 0.200363 0.399461 P\n0.700363 0.961791 0.899461 P\n0.200363 0.538209 0.600539 P\n0.299637 0.038209 0.899461 P\n0.799637 0.461791 0.600539 P\n0.000000 0.000000 0.000000 P\n0.500000 0.500000 0.500000 P\n0.927066 0.398983 0.060897 O\n0.572934 0.898983 0.439103 O\n0.072934 0.601017 0.060897 O\n0.427066 0.101017 0.439103 O\n0.601017 0.927066 0.939103 O\n0.101017 0.572934 0.560897 O\n0.398983 0.072934 0.939103 O\n0.898983 0.427066 0.560897 O\n0.041937 0.313645 0.288130 O\n0.458063 0.813645 0.211870 O\n0.958063 0.686355 0.288130 O\n0.541937 0.186355 0.211870 O\n0.686355 0.041937 0.711870 O\n0.186355 0.458063 0.788130 O\n0.313645 0.958063 0.711870 O\n0.813645 0.541937 0.788130 O\n0.887505 0.235991 0.204022 O\n0.612495 0.735991 0.295978 O\n0.112495 0.764009 0.204022 O\n0.387505 0.264009 0.295978 O\n0.764009 0.887505 0.795978 O\n0.264009 0.612495 0.704022 O\n0.235991 0.112495 0.795978 O\n0.735991 0.387505 0.704022 O\n0.010903 0.255967 0.906588 O\n0.489097 0.755967 0.593412 O\n0.989097 0.744033 0.906588 O\n0.510903 0.244033 0.593412 O\n0.744033 0.010903 0.093412 O\n0.244033 0.489097 0.406588 O\n0.255967 0.989097 0.093412 O\n0.755967 0.510903 0.406588 O\n0.211476 0.304881 0.379291 O\n0.288524 0.804881 0.120709 O\n0.788524 0.695119 0.379291 O\n0.711476 0.195119 0.120709 O\n0.695119 0.211476 0.620709 O\n0.195119 0.288524 0.879291 O\n0.304881 0.788524 0.620709 O\n0.804881 0.711476 0.879291 O\n0.096468 0.192818 0.557150 O\n0.403532 0.692818 0.942850 O\n0.903532 0.807182 0.557150 O\n0.596468 0.307182 0.942850 O\n0.807182 0.096468 0.442850 O\n0.307182 0.403532 0.057150 O\n0.192818 0.903532 0.442850 O\n0.692818 0.596468 0.057150 O\n0.137300 0.168714 0.171636 O\n0.362700 0.668714 0.328364 O\n0.862700 0.831286 0.171636 O\n0.637300 0.331286 0.328364 O\n0.831286 0.137300 0.828364 O\n0.331286 0.362700 0.671636 O\n0.168714 0.862700 0.828364 O\n0.668714 0.637300 0.671636 O\n0.931648 0.052253 0.152503 O\n0.568352 0.552253 0.347497 O\n0.068352 0.947747 0.152503 O\n0.431648 0.447747 0.347497 O\n0.947747 0.931648 0.847497 O\n0.447747 0.568352 0.652503 O\n0.052253 0.068352 0.847497 O\n0.552253 0.431648 0.652503 O\n",
"nsites": 104,
"nelements": 4,
"elements": [
"Na",
"Al",
"P",
"O"
],
"chemical_system": "Al-Na-O-P",
"density": 2.788670254929091,
"density_atomic": 0.0824156692940858,
"volume": 1261.8959585087434,
"volume_molar": 7.307033737129588,
"formula_full": "Na14 Al8 P18 O64",
"formula_reduced": "Na7Al4P9O32",
"formula_anonymous": "A4B7C9D32",
"energy": -759.5859362399999,
"energy_per_atom": -7.303710925384615,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -715.61793624,
"band_gap": 4.7512,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:30.600000Z",
"spacegroup": 114
},
{
"id": "mp-755287",
"created_at": "2022-09-04T14:39:07.791412Z",
"structure_string": "Ca3 Cd1 O4\n1.0\n3.395370 -4.818791 0.000000\n3.395370 4.818791 0.000000\n0.000000 0.000000 3.422728\nCa Cd O\n3 1 4\ndirect\n0.500000 0.500000 0.000000 Ca\n0.000000 0.500000 0.500000 Ca\n0.500000 0.000000 0.500000 Ca\n0.000000 0.000000 0.000000 Cd\n0.253219 0.746781 0.000000 O\n0.745589 0.745589 0.500000 O\n0.254411 0.254411 0.500000 O\n0.746781 0.253219 0.000000 O\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Ca",
"Cd",
"O"
],
"chemical_system": "Ca-Cd-O",
"density": 4.397998080362771,
"density_atomic": 0.07142699938931812,
"volume": 112.00246501180051,
"volume_molar": 8.431182622100472,
"formula_full": "Ca3 Cd1 O4",
"formula_reduced": "Ca3CdO4",
"formula_anonymous": "AB3C4",
"energy": -49.41851207,
"energy_per_atom": -6.17731400875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -46.67051207,
"band_gap": 2.52,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:45.903000Z",
"spacegroup": 65
},
{
"id": "mp-1245248",
"created_at": "2022-09-04T14:39:19.841352Z",
"structure_string": "Zn50 S50\n1.0\n13.636843 0.397040 -0.121859\n0.335776 13.213290 -1.029398\n-0.148336 -1.075739 13.404467\nZn S\n50 50\ndirect\n0.513787 0.874505 0.283121 Zn\n0.461429 0.644850 0.540355 Zn\n0.358508 0.855102 0.604164 Zn\n0.023695 0.367429 0.231238 Zn\n0.487855 0.169740 0.625400 Zn\n0.889315 0.710099 0.923318 Zn\n0.433822 0.364269 0.135738 Zn\n0.978098 0.745393 0.318254 Zn\n0.023627 0.454784 0.525720 Zn\n0.268285 0.361051 0.898067 Zn\n0.069101 0.047108 0.305294 Zn\n0.116193 0.294596 0.918401 Zn\n0.568183 0.962958 0.532775 Zn\n0.811981 0.159976 0.229376 Zn\n0.949844 0.112147 0.781757 Zn\n0.246157 0.721698 0.532819 Zn\n0.151664 0.000056 0.740097 Zn\n0.684101 0.579837 0.919334 Zn\n0.959562 0.231904 0.093819 Zn\n0.732749 0.278412 0.017100 Zn\n0.932980 0.927673 0.533712 Zn\n0.801607 0.791101 0.335318 Zn\n0.484094 0.724595 0.992465 Zn\n0.379974 0.057818 0.815718 Zn\n0.753701 0.964616 0.967893 Zn\n0.004559 0.206162 0.554395 Zn\n0.726172 0.397005 0.376937 Zn\n0.954116 0.842910 0.147564 Zn\n0.500945 0.628566 0.713220 Zn\n0.710581 0.026051 0.796261 Zn\n0.251924 0.160134 0.132500 Zn\n0.684711 0.715241 0.120100 Zn\n0.935202 0.453561 0.765170 Zn\n0.137695 0.624978 0.256140 Zn\n0.396869 0.482025 0.421903 Zn\n0.828460 0.399424 0.943143 Zn\n0.596433 0.570194 0.228521 Zn\n0.108001 0.710502 0.772720 Zn\n0.637486 0.858737 0.779011 Zn\n0.748354 0.283295 0.699344 Zn\n0.332738 0.420540 0.564139 Zn\n0.167243 0.987269 0.973140 Zn\n0.855421 0.394475 0.133608 Zn\n0.888912 0.714005 0.632229 Zn\n0.225092 0.866983 0.239708 Zn\n0.386182 0.677694 0.376135 Zn\n0.619928 0.332789 0.534855 Zn\n0.540948 0.278197 0.859349 Zn\n0.874833 0.589719 0.335675 Zn\n0.470395 0.119912 0.067168 Zn\n0.299788 0.575340 0.031636 S\n0.917657 0.353092 0.608652 S\n0.107668 0.876832 0.834635 S\n0.752240 0.448859 0.795732 S\n0.596768 0.715277 0.847906 S\n0.123332 0.271625 0.100636 S\n0.532982 0.108731 0.778483 S\n0.829399 0.967776 0.395233 S\n0.816931 0.625348 0.031814 S\n0.563657 0.261952 0.024512 S\n0.107200 0.197611 0.419175 S\n0.156870 0.938137 0.405210 S\n0.524777 0.395092 0.749784 S\n0.597022 0.988026 0.042396 S\n0.572783 0.588306 0.054409 S\n0.104413 0.756782 0.164088 S\n0.998343 0.537778 0.215287 S\n0.393043 0.443364 0.991312 S\n0.085947 0.119388 0.881339 S\n0.628315 0.482919 0.498050 S\n0.166617 0.469580 0.635087 S\n0.990824 0.420891 0.917297 S\n0.542098 0.844666 0.625746 S\n0.017400 0.060932 0.625743 S\n0.396061 0.323051 0.693565 S\n0.795598 0.174058 0.816027 S\n0.334119 0.043602 0.971802 S\n0.753097 0.492857 0.253008 S\n0.216653 0.618528 0.665552 S\n0.394843 0.218627 0.202854 S\n0.072639 0.827653 0.453070 S\n0.905560 0.994065 0.268308 S\n0.423121 0.062286 0.484075 S\n0.548832 0.027520 0.385940 S\n0.232405 0.597667 0.385540 S\n0.296372 0.021110 0.669825 S\n0.330175 0.680000 0.942108 S\n0.460114 0.494851 0.265381 S\n0.945247 0.606074 0.494005 S\n0.655708 0.184605 0.578684 S\n0.563671 0.859633 0.102670 S\n0.952487 0.638832 0.770633 S\n0.821726 0.130592 0.061046 S\n0.169886 0.011532 0.157934 S\n0.096458 0.346718 0.383917 S\n0.644768 0.745302 0.297261 S\n0.899311 0.875593 0.994230 S\n0.820212 0.869783 0.631391 S\n0.376531 0.785235 0.255956 S\n0.795962 0.241346 0.379632 S\n",
"nsites": 100,
"nelements": 2,
"elements": [
"Zn",
"S"
],
"chemical_system": "S-Zn",
"density": 3.3744663390711613,
"density_atomic": 0.04169627037115764,
"volume": 2398.2960372679404,
"volume_molar": 14.442876320577744,
"formula_full": "Zn50 S50",
"formula_reduced": "ZnS",
"formula_anonymous": "AB",
"energy": -330.71203432,
"energy_per_atom": -3.3071203432,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -305.56203432,
"band_gap": 0.7802,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.408000Z",
"spacegroup": 1
},
{
"id": "mp-1113138",
"created_at": "2022-09-04T14:39:48.210301Z",
"structure_string": "Cs2 Sc1 In1 F6\n1.0\n0.000000 4.739764 4.739764\n4.739764 0.000000 4.739764\n4.739764 4.739764 0.000000\nCs Sc In F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.000000 0.000000 0.000000 Sc\n0.500000 0.500000 0.500000 In\n0.784050 0.215950 0.215950 F\n0.215950 0.215950 0.784050 F\n0.215950 0.784050 0.784050 F\n0.215950 0.784050 0.215950 F\n0.784050 0.215950 0.784050 F\n0.784050 0.784050 0.215950 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Cs",
"Sc",
"In",
"F"
],
"chemical_system": "Cs-F-In-Sc",
"density": 4.207275547576419,
"density_atomic": 0.04695694674046176,
"volume": 212.96103546236796,
"volume_molar": 12.824813319497316,
"formula_full": "Cs2 Sc1 In1 F6",
"formula_reduced": "Cs2ScInF6",
"formula_anonymous": "ABC2D6",
"energy": -55.53505846,
"energy_per_atom": -5.553505846,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -52.76305846,
"band_gap": 4.142200000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.836000Z",
"spacegroup": 225
}
]
}