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_theoretical&page=10370",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_theoretical&page=10368",
"results": [
{
"id": "mp-1189040",
"created_at": "2022-09-04T14:40:39.745499Z",
"structure_string": "Pt1 C8 N2 Cl6\n1.0\n0.000000 5.425905 5.425905\n5.425905 0.000000 5.425905\n5.425905 5.425905 0.000000\nPt C N Cl\n1 8 2 6\ndirect\n0.000000 0.000000 0.000000 Pt\n0.673229 0.673229 0.980313 C\n0.673229 0.980313 0.673229 C\n0.980313 0.673229 0.673229 C\n0.673229 0.673229 0.673229 C\n0.326771 0.326771 0.019687 C\n0.326771 0.019687 0.326771 C\n0.019687 0.326771 0.326771 C\n0.326771 0.326771 0.326771 C\n0.750000 0.750000 0.750000 N\n0.250000 0.250000 0.250000 N\n0.784874 0.784874 0.215126 Cl\n0.215126 0.784874 0.215126 Cl\n0.784874 0.215126 0.215126 Cl\n0.215126 0.215126 0.784874 Cl\n0.784874 0.215126 0.784874 Cl\n0.215126 0.784874 0.784874 Cl\n",
"nsites": 17,
"nelements": 4,
"elements": [
"Pt",
"C",
"N",
"Cl"
],
"chemical_system": "C-Cl-N-Pt",
"density": 2.7646066720625293,
"density_atomic": 0.05321111617126803,
"volume": 319.4821162044962,
"volume_molar": 11.317448671095018,
"formula_full": "Pt1 C8 N2 Cl6",
"formula_reduced": "PtC8(NCl3)2",
"formula_anonymous": "AB2C6D8",
"energy": -73.76133081,
"energy_per_atom": -4.338901812352941,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -69.35533081,
"band_gap": 0.0446999999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002547,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:07.535000Z",
"spacegroup": 225
},
{
"id": "mp-581229",
"created_at": "2022-09-04T14:40:37.849115Z",
"structure_string": "Gd12 Ge12 O42\n1.0\n6.858147 0.000000 0.000000\n0.258610 6.920457 0.000000\n1.414346 0.405197 18.621197\nGd Ge O\n12 12 42\ndirect\n0.098797 0.107161 0.089493 Gd\n0.197327 0.370265 0.908031 Gd\n0.118484 0.448190 0.410444 Gd\n0.485822 0.461959 0.738886 Gd\n0.988731 0.199669 0.738714 Gd\n0.890698 0.578937 0.587528 Gd\n0.012668 0.804409 0.259057 Gd\n0.805605 0.628314 0.091228 Gd\n0.903914 0.892599 0.909786 Gd\n0.388452 0.858697 0.600261 Gd\n0.519578 0.544956 0.261924 Gd\n0.596358 0.130725 0.393627 Gd\n0.700634 0.388647 0.916315 Ge\n0.122645 0.956044 0.444361 Ge\n0.805169 0.082244 0.557327 Ge\n0.303542 0.609890 0.082930 Ge\n0.989370 0.335921 0.257492 Ge\n0.377768 0.347552 0.580285 Ge\n0.629604 0.659666 0.420554 Ge\n0.647851 0.140297 0.059236 Ge\n0.520757 0.005384 0.211406 Ge\n0.013200 0.666103 0.743781 Ge\n0.481609 0.996476 0.786659 Ge\n0.356030 0.857924 0.939487 Ge\n0.818256 0.292503 0.090068 O\n0.175425 0.425750 0.045305 O\n0.549278 0.251341 0.982238 O\n0.705504 0.784585 0.337073 O\n0.455088 0.744960 0.016231 O\n0.829938 0.571713 0.954039 O\n0.446611 0.801954 0.732329 O\n0.150279 0.481040 0.787525 O\n0.550979 0.197968 0.267757 O\n0.193456 0.053563 0.968066 O\n0.194355 0.448791 0.528834 O\n0.651227 0.165574 0.753266 O\n0.491409 0.541431 0.137405 O\n0.489069 0.837846 0.468319 O\n0.263303 0.144959 0.407245 O\n0.125262 0.703300 0.657449 O\n0.810309 0.944698 0.031029 O\n0.560109 0.909249 0.877431 O\n0.852219 0.519014 0.212141 O\n0.182169 0.489622 0.279267 O\n0.297007 0.211200 0.658943 O\n0.484229 0.471221 0.388685 O\n0.940060 0.878984 0.787483 O\n0.111350 0.768843 0.118759 O\n0.889695 0.245578 0.615750 O\n0.103254 0.779195 0.380510 O\n0.892135 0.230165 0.879869 O\n0.519489 0.535542 0.611990 O\n0.264470 0.128926 0.815009 O\n0.442660 0.091236 0.121106 O\n0.739656 0.876023 0.182970 O\n0.547145 0.180978 0.532604 O\n0.724016 0.869511 0.599294 O\n0.352345 0.836561 0.245228 O\n0.064530 0.125977 0.211739 O\n0.819495 0.516335 0.721614 O\n0.512022 0.460109 0.862627 O\n0.876645 0.088385 0.461980 O\n0.112733 0.898697 0.536868 O\n0.820107 0.554946 0.469764 O\n0.878906 0.293803 0.343698 O\n0.184292 0.706857 0.908780 O\n",
"nsites": 66,
"nelements": 3,
"elements": [
"Gd",
"Ge",
"O"
],
"chemical_system": "Gd-Ge-O",
"density": 6.445801974604361,
"density_atomic": 0.0746783608140196,
"volume": 883.7901539425544,
"volume_molar": 8.064104105066866,
"formula_full": "Gd12 Ge12 O42",
"formula_reduced": "Gd2Ge2O7",
"formula_anonymous": "A2B2C7",
"energy": -629.88508318,
"energy_per_atom": -9.543713381515152,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -601.03108318,
"band_gap": 2.4725,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 83.9998444,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:02.890000Z",
"spacegroup": 1
},
{
"id": "mp-28974",
"created_at": "2022-09-04T14:40:53.298639Z",
"structure_string": "Ti12 F48\n1.0\n3.913221 0.000000 0.000000\n0.000000 9.866832 0.000000\n0.000000 0.000000 23.597725\nTi F\n12 48\ndirect\n0.250000 0.652370 0.576755 Ti\n0.750000 0.347630 0.423245 Ti\n0.750000 0.152370 0.923245 Ti\n0.250000 0.847630 0.076755 Ti\n0.250000 0.451528 0.099064 Ti\n0.750000 0.548472 0.900936 Ti\n0.750000 0.951528 0.400936 Ti\n0.250000 0.048472 0.599064 Ti\n0.250000 0.805007 0.731357 Ti\n0.750000 0.194993 0.268643 Ti\n0.750000 0.305007 0.768643 Ti\n0.250000 0.694993 0.231357 Ti\n0.250000 0.643748 0.072543 F\n0.750000 0.356252 0.927457 F\n0.750000 0.143748 0.427457 F\n0.250000 0.856252 0.572543 F\n0.250000 0.643061 0.502000 F\n0.750000 0.356939 0.498000 F\n0.750000 0.143061 0.998000 F\n0.250000 0.856939 0.002000 F\n0.250000 0.922794 0.787530 F\n0.750000 0.077206 0.212470 F\n0.750000 0.422794 0.712470 F\n0.250000 0.577206 0.287530 F\n0.250000 0.306881 0.775608 F\n0.750000 0.693119 0.224392 F\n0.750000 0.806881 0.724392 F\n0.250000 0.193119 0.275608 F\n0.250000 0.333277 0.418935 F\n0.750000 0.666723 0.581065 F\n0.750000 0.833277 0.081065 F\n0.250000 0.166723 0.918935 F\n0.250000 0.106764 0.528313 F\n0.750000 0.893236 0.471687 F\n0.750000 0.606764 0.971687 F\n0.250000 0.393236 0.028313 F\n0.250000 0.021758 0.092323 F\n0.750000 0.978242 0.907677 F\n0.750000 0.521758 0.407677 F\n0.250000 0.478242 0.592323 F\n0.250000 0.805527 0.159792 F\n0.750000 0.194473 0.840208 F\n0.750000 0.305527 0.340208 F\n0.250000 0.694473 0.659792 F\n0.250000 0.967135 0.398493 F\n0.750000 0.032865 0.601507 F\n0.750000 0.467135 0.101507 F\n0.250000 0.532865 0.898493 F\n0.250000 0.847851 0.270366 F\n0.750000 0.152149 0.729634 F\n0.750000 0.347851 0.229634 F\n0.250000 0.652149 0.770366 F\n0.250000 0.205675 0.634441 F\n0.750000 0.794325 0.365559 F\n0.750000 0.705675 0.865559 F\n0.250000 0.294325 0.134441 F\n0.250000 0.545346 0.174690 F\n0.750000 0.454654 0.825310 F\n0.750000 0.045346 0.325310 F\n0.250000 0.954654 0.674690 F\n",
"nsites": 60,
"nelements": 2,
"elements": [
"Ti",
"F"
],
"chemical_system": "F-Ti",
"density": 2.7088273335045394,
"density_atomic": 0.06585200546713751,
"volume": 911.1339825473065,
"volume_molar": 9.144961823532105,
"formula_full": "Ti12 F48",
"formula_reduced": "TiF4",
"formula_anonymous": "AB4",
"energy": -407.78196372,
"energy_per_atom": -6.796366062000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -385.60596372,
"band_gap": 4.0123,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0005032,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:58.579000Z",
"spacegroup": 62
},
{
"id": "mp-1190650",
"created_at": "2022-09-04T14:40:40.126358Z",
"structure_string": "Ni4 Sb4 O14\n1.0\n0.000000 5.097222 5.097222\n5.097222 0.000000 5.097222\n5.097222 5.097222 0.000000\nNi Sb O\n4 4 14\ndirect\n0.625000 0.125000 0.125000 Ni\n0.125000 0.625000 0.125000 Ni\n0.125000 0.125000 0.625000 Ni\n0.125000 0.125000 0.125000 Ni\n0.125000 0.625000 0.625000 Sb\n0.625000 0.125000 0.625000 Sb\n0.625000 0.625000 0.125000 Sb\n0.625000 0.625000 0.625000 Sb\n0.706106 0.706106 0.293894 O\n0.293894 0.293894 0.706106 O\n0.706106 0.293894 0.706106 O\n0.293894 0.706106 0.293894 O\n0.293894 0.706106 0.706106 O\n0.706106 0.293894 0.293894 O\n0.543894 0.543894 0.956106 O\n0.956106 0.956106 0.543894 O\n0.543894 0.956106 0.543894 O\n0.956106 0.543894 0.956106 O\n0.956106 0.543894 0.543894 O\n0.543894 0.956106 0.956106 O\n0.250000 0.250000 0.250000 O\n0.000000 0.000000 0.000000 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Ni",
"Sb",
"O"
],
"chemical_system": "Ni-O-Sb",
"density": 5.929528387226729,
"density_atomic": 0.08306002136739944,
"volume": 264.8687014260132,
"volume_molar": 7.250348195026657,
"formula_full": "Ni4 Sb4 O14",
"formula_reduced": "Ni2Sb2O7",
"formula_anonymous": "A2B2C7",
"energy": -139.20803653000002,
"energy_per_atom": -6.32763802409091,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -119.42603653,
"band_gap": 1.0252999999999997,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:03.867000Z",
"spacegroup": 227
},
{
"id": "mp-18086",
"created_at": "2022-09-04T14:40:37.851223Z",
"structure_string": "Sr4 Co4 As8 O28\n1.0\n5.609236 0.000000 -0.100581\n0.000000 8.502764 0.000000\n-0.028826 0.000000 13.339021\nSr Co As O\n4 4 8 28\ndirect\n0.791264 0.173669 0.779759 Sr\n0.708736 0.673669 0.720241 Sr\n0.208735 0.826331 0.220241 Sr\n0.291265 0.326331 0.279759 Sr\n0.331808 0.358009 0.607170 Co\n0.168192 0.858009 0.892830 Co\n0.668193 0.641992 0.392830 Co\n0.831808 0.141991 0.107170 Co\n0.676069 0.803890 0.015015 As\n0.823932 0.303890 0.484985 As\n0.176069 0.696110 0.515015 As\n0.323930 0.196110 0.984985 As\n0.745731 0.522579 0.164948 As\n0.254270 0.477420 0.835051 As\n0.754270 0.022580 0.335052 As\n0.245731 0.977420 0.664948 As\n0.693755 0.322882 0.598926 O\n0.806245 0.822882 0.901075 O\n0.306244 0.677117 0.401074 O\n0.193755 0.177117 0.098926 O\n0.622244 0.156412 0.974673 O\n0.877756 0.656412 0.525327 O\n0.377757 0.843588 0.025326 O\n0.122243 0.343588 0.474673 O\n0.969558 0.454346 0.793866 O\n0.530441 0.954347 0.706134 O\n0.030441 0.545654 0.206134 O\n0.469558 0.045654 0.293866 O\n0.276312 0.401100 0.960021 O\n0.223688 0.901100 0.539979 O\n0.723687 0.598899 0.039979 O\n0.776313 0.098900 0.460021 O\n0.653382 0.331998 0.154796 O\n0.846618 0.831998 0.345204 O\n0.346619 0.668001 0.845204 O\n0.153381 0.168001 0.654796 O\n0.665145 0.402550 0.392671 O\n0.834855 0.902550 0.107329 O\n0.460631 0.384483 0.763174 O\n0.165144 0.097450 0.892671 O\n0.960630 0.115517 0.263174 O\n0.539370 0.615517 0.236826 O\n0.039371 0.884483 0.736826 O\n0.334856 0.597450 0.607328 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Sr",
"Co",
"As",
"O"
],
"chemical_system": "As-Co-O-Sr",
"density": 4.26398391250549,
"density_atomic": 0.0691642563374484,
"volume": 636.1667475368571,
"volume_molar": 8.707012955678039,
"formula_full": "Sr4 Co4 As8 O28",
"formula_reduced": "SrCoAs2O7",
"formula_anonymous": "ABC2D7",
"energy": -302.14599906,
"energy_per_atom": -6.866954524090909,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -276.35799906,
"band_gap": 2.4789,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 11.999231,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:05.576000Z",
"spacegroup": 14
},
{
"id": "mp-19270",
"created_at": "2022-09-04T14:40:37.866185Z",
"structure_string": "Ti2 Fe2 O6\n1.0\n-4.608520 -0.001304 2.405203\n-0.045656 -0.032256 5.521489\n-2.932078 4.291023 -0.000336\nTi Fe O\n2 2 6\ndirect\n0.995394 0.006936 0.001999 Ti\n0.995250 0.506895 0.502788 Ti\n0.422730 0.865889 0.288611 Fe\n0.422527 0.365884 0.788472 Fe\n0.169231 0.688331 0.222968 O\n0.919770 0.188153 0.723088 O\n0.169244 0.188680 0.107733 O\n0.919011 0.688682 0.857621 O\n0.534579 0.688397 0.607827 O\n0.534664 0.188551 0.357693 O\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Ti",
"Fe",
"O"
],
"chemical_system": "Fe-O-Ti",
"density": 4.6432167180245285,
"density_atomic": 0.09215631073188241,
"volume": 108.5112882729625,
"volume_molar": 6.534702520287175,
"formula_full": "Ti2 Fe2 O6",
"formula_reduced": "TiFeO3",
"formula_anonymous": "ABC3",
"energy": -89.39817016,
"energy_per_atom": -8.939817016000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -80.76417016,
"band_gap": 1.5786000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3e-07,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:03.047000Z",
"spacegroup": 161
},
{
"id": "mp-728140",
"created_at": "2022-09-04T14:40:37.866837Z",
"structure_string": "Ba2 V4 P8 O34\n1.0\n7.854906 0.000000 0.000000\n0.000000 9.496956 0.000000\n0.000000 4.563538 8.397580\nBa V P O\n2 4 8 34\ndirect\n0.244290 0.847077 0.836715 Ba\n0.744290 0.152923 0.163285 Ba\n0.257970 0.253630 0.255918 V\n0.757970 0.746370 0.744082 V\n0.997642 0.742128 0.250739 V\n0.497642 0.257872 0.749261 V\n0.070125 0.917760 0.475404 P\n0.570125 0.082240 0.524596 P\n0.180185 0.090950 0.023561 P\n0.680185 0.909050 0.976439 P\n0.325120 0.495375 0.413943 P\n0.825120 0.504625 0.586057 P\n0.944950 0.514612 0.075278 P\n0.444950 0.485388 0.924722 P\n0.084078 0.106092 0.382830 O\n0.584078 0.893908 0.617170 O\n0.930663 0.879753 0.607544 O\n0.430663 0.120247 0.392456 O\n0.233427 0.838238 0.550336 O\n0.733427 0.161762 0.449664 O\n0.985983 0.873506 0.352614 O\n0.485983 0.126494 0.647386 O\n0.278077 0.128984 0.144504 O\n0.778077 0.871016 0.855496 O\n0.010385 0.173004 0.979156 O\n0.510385 0.826996 0.020844 O\n0.306573 0.133545 0.881318 O\n0.806573 0.866455 0.118682 O\n0.155625 0.903603 0.098699 O\n0.655625 0.096397 0.901301 O\n0.019426 0.638978 0.124030 O\n0.519426 0.361022 0.875970 O\n0.782726 0.436305 0.154326 O\n0.282726 0.563695 0.845674 O\n0.931456 0.610657 0.889068 O\n0.431456 0.389343 0.110932 O\n0.089028 0.385148 0.116367 O\n0.589028 0.614852 0.883633 O\n0.177029 0.620699 0.376856 O\n0.677029 0.379301 0.623144 O\n0.487786 0.566460 0.332336 O\n0.987786 0.433540 0.667664 O\n0.249611 0.368383 0.367204 O\n0.749611 0.631617 0.632796 O\n0.343458 0.399376 0.601998 O\n0.843458 0.600624 0.398002 O\n0.994387 0.112866 0.718144 O\n0.494387 0.887134 0.281856 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Ba",
"V",
"P",
"O"
],
"chemical_system": "Ba-O-P-V",
"density": 3.3669612243994136,
"density_atomic": 0.07662344419006444,
"volume": 626.4401255696104,
"volume_molar": 7.859397112275561,
"formula_full": "Ba2 V4 P8 O34",
"formula_reduced": "BaV2P4O17",
"formula_anonymous": "AB2C4D17",
"energy": -366.58732605,
"energy_per_atom": -7.637235959375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -336.42932605,
"band_gap": 0.411,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0000657,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:05.465000Z",
"spacegroup": 4
},
{
"id": "mp-956",
"created_at": "2022-09-04T14:40:37.882963Z",
"structure_string": "U6 Si2\n1.0\n-3.006407 3.006407 4.234677\n3.006407 -3.006407 4.234677\n3.006407 3.006407 -4.234677\nU Si\n6 2\ndirect\n0.750000 0.250000 0.500000 U\n0.250000 0.750000 0.500000 U\n0.225970 0.725970 0.951939 U\n0.774030 0.274030 0.048061 U\n0.725970 0.774030 0.500000 U\n0.274030 0.225970 0.500000 U\n0.750000 0.750000 0.000000 Si\n0.250000 0.250000 0.000000 Si\n",
"nsites": 8,
"nelements": 2,
"elements": [
"U",
"Si"
],
"chemical_system": "Si-U",
"density": 16.09933598629275,
"density_atomic": 0.05225335229020524,
"volume": 153.10022514095388,
"volume_molar": 11.524888827331438,
"formula_full": "U6 Si2",
"formula_reduced": "U3Si",
"formula_anonymous": "AB3",
"energy": -80.40754618,
"energy_per_atom": -10.0509432725,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -80.54954618,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0622426,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:03.117000Z",
"spacegroup": 140
},
{
"id": "mp-569383",
"created_at": "2022-09-04T14:40:37.885888Z",
"structure_string": "Ca20 Co8 N16\n1.0\n8.097424 0.000000 0.000000\n0.000000 8.097424 0.000000\n0.000000 0.000000 12.037819\nCa Co N\n20 8 16\ndirect\n0.500000 0.000000 0.651480 Ca\n0.000000 0.500000 0.348520 Ca\n0.500000 0.000000 0.151480 Ca\n0.673066 0.382105 0.596491 Ca\n0.117895 0.826934 0.096491 Ca\n0.382105 0.673066 0.903509 Ca\n0.326934 0.382105 0.096491 Ca\n0.826934 0.882105 0.903509 Ca\n0.882105 0.826934 0.596491 Ca\n0.617895 0.326934 0.903509 Ca\n0.326934 0.617895 0.596491 Ca\n0.173066 0.117895 0.903509 Ca\n0.000000 0.500000 0.848520 Ca\n0.826934 0.117895 0.403509 Ca\n0.173066 0.882105 0.403509 Ca\n0.882105 0.173066 0.096491 Ca\n0.673066 0.617895 0.096491 Ca\n0.382105 0.326934 0.403509 Ca\n0.117895 0.173066 0.596491 Ca\n0.617895 0.673066 0.403509 Ca\n0.657981 0.342019 0.250000 Co\n0.842019 0.157981 0.750000 Co\n0.157981 0.157981 0.250000 Co\n0.657981 0.657981 0.750000 Co\n0.342019 0.657981 0.250000 Co\n0.342019 0.342019 0.750000 Co\n0.157981 0.842019 0.750000 Co\n0.842019 0.842019 0.250000 Co\n0.389932 0.299297 0.607214 N\n0.700703 0.389932 0.392786 N\n0.700703 0.610068 0.892786 N\n0.799297 0.889932 0.107214 N\n0.299297 0.389932 0.892786 N\n0.200703 0.110068 0.107214 N\n0.889932 0.799297 0.392786 N\n0.889932 0.200703 0.892786 N\n0.389932 0.700703 0.107214 N\n0.610068 0.700703 0.607214 N\n0.299297 0.610068 0.392786 N\n0.110068 0.799297 0.892786 N\n0.200703 0.889932 0.607214 N\n0.110068 0.200703 0.392786 N\n0.799297 0.110068 0.607214 N\n0.610068 0.299297 0.107214 N\n",
"nsites": 44,
"nelements": 3,
"elements": [
"Ca",
"Co",
"N"
],
"chemical_system": "Ca-Co-N",
"density": 3.149690213197773,
"density_atomic": 0.05574566574285348,
"volume": 789.2990318380176,
"volume_molar": 10.8028860715006,
"formula_full": "Ca20 Co8 N16",
"formula_reduced": "Ca5(CoN2)2",
"formula_anonymous": "A2B4C5",
"energy": -266.16292865,
"energy_per_atom": -6.049157469318183,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -260.38692865,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.9968836,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:58.106000Z",
"spacegroup": 130
},
{
"id": "mp-7652",
"created_at": "2022-09-04T14:40:37.890891Z",
"structure_string": "Na40 Tl8 O32\n1.0\n10.870543 0.000000 0.000000\n0.000000 10.907695 0.000000\n0.000000 0.000000 10.939479\nNa Tl O\n40 8 32\ndirect\n0.104750 0.118466 0.340039 Na\n0.604750 0.881534 0.159961 Na\n0.395250 0.618466 0.659961 Na\n0.895250 0.381534 0.840039 Na\n0.895250 0.881534 0.659961 Na\n0.395250 0.118466 0.840039 Na\n0.604750 0.381534 0.340039 Na\n0.104750 0.618466 0.159961 Na\n0.126416 0.849607 0.381511 Na\n0.626416 0.150393 0.118489 Na\n0.373584 0.349607 0.618489 Na\n0.873584 0.650393 0.881511 Na\n0.873584 0.150393 0.618489 Na\n0.373584 0.849607 0.881511 Na\n0.626416 0.650393 0.381511 Na\n0.126416 0.349607 0.118489 Na\n0.661945 0.107787 0.383106 Na\n0.161945 0.892213 0.116894 Na\n0.838055 0.607787 0.616894 Na\n0.338055 0.392213 0.883106 Na\n0.338055 0.892213 0.616894 Na\n0.838055 0.107787 0.883106 Na\n0.161945 0.392213 0.383106 Na\n0.661945 0.607787 0.116894 Na\n0.898382 0.622997 0.349508 Na\n0.398382 0.377003 0.150492 Na\n0.601618 0.122997 0.650492 Na\n0.101618 0.877003 0.849508 Na\n0.101618 0.377003 0.650492 Na\n0.601618 0.622997 0.849508 Na\n0.398382 0.877003 0.349508 Na\n0.898382 0.122997 0.150492 Na\n0.854129 0.889185 0.391396 Na\n0.354129 0.110815 0.108604 Na\n0.645871 0.389185 0.608604 Na\n0.145871 0.610815 0.891396 Na\n0.145871 0.110815 0.608604 Na\n0.645871 0.889185 0.891396 Na\n0.354129 0.610815 0.391396 Na\n0.854129 0.389185 0.108604 Na\n0.883213 0.349887 0.384848 Tl\n0.383213 0.650113 0.115152 Tl\n0.616787 0.849887 0.615152 Tl\n0.116787 0.150113 0.884848 Tl\n0.116787 0.650113 0.615152 Tl\n0.616787 0.349887 0.884848 Tl\n0.383213 0.150113 0.384848 Tl\n0.883213 0.849887 0.115152 Tl\n0.518305 0.249289 0.493564 O\n0.018305 0.750711 0.006436 O\n0.981695 0.749289 0.506436 O\n0.481695 0.250711 0.993564 O\n0.481695 0.750711 0.506436 O\n0.981695 0.249289 0.993564 O\n0.018305 0.250711 0.493564 O\n0.518305 0.749289 0.006436 O\n0.761130 0.252150 0.254817 O\n0.261130 0.747850 0.245183 O\n0.738870 0.752150 0.745183 O\n0.238870 0.247850 0.754817 O\n0.238870 0.747850 0.745183 O\n0.738870 0.252150 0.754817 O\n0.261130 0.247850 0.254817 O\n0.761130 0.752150 0.245183 O\n0.999558 0.460170 0.254928 O\n0.499558 0.539830 0.245072 O\n0.500442 0.960170 0.745072 O\n0.000442 0.039830 0.754928 O\n0.000442 0.539830 0.745072 O\n0.500442 0.460170 0.754928 O\n0.499558 0.039830 0.254928 O\n0.999558 0.960170 0.245072 O\n0.756014 0.490873 0.458954 O\n0.256014 0.509127 0.041046 O\n0.743986 0.990873 0.541046 O\n0.243986 0.009127 0.958954 O\n0.243986 0.509127 0.541046 O\n0.743986 0.490873 0.958954 O\n0.256014 0.009127 0.458954 O\n0.756014 0.990873 0.041046 O\n",
"nsites": 80,
"nelements": 3,
"elements": [
"Na",
"Tl",
"O"
],
"chemical_system": "Na-O-Tl",
"density": 3.9258232555045347,
"density_atomic": 0.06167499515424999,
"volume": 1297.1221124528495,
"volume_molar": 9.764314930124511,
"formula_full": "Na40 Tl8 O32",
"formula_reduced": "Na5TlO4",
"formula_anonymous": "AB4C5",
"energy": -349.60353639,
"energy_per_atom": -4.370044204875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -327.61953639,
"band_gap": 1.1596000000000002,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:03.442000Z",
"spacegroup": 61
},
{
"id": "mp-1102040",
"created_at": "2022-09-04T14:40:53.302388Z",
"structure_string": "Ca4 Sn4 Pt4\n1.0\n4.667829 0.000000 0.000000\n0.000000 7.422345 0.000000\n0.000000 0.000000 7.974481\nCa Sn Pt\n4 4 4\ndirect\n0.250000 0.985696 0.309023 Ca\n0.250000 0.485696 0.190977 Ca\n0.750000 0.014304 0.690977 Ca\n0.750000 0.514304 0.809023 Ca\n0.250000 0.325893 0.579471 Sn\n0.250000 0.825893 0.920529 Sn\n0.750000 0.674107 0.420529 Sn\n0.750000 0.174107 0.079471 Sn\n0.250000 0.206393 0.902652 Pt\n0.250000 0.706393 0.597348 Pt\n0.750000 0.793607 0.097348 Pt\n0.750000 0.293607 0.402652 Pt\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Ca",
"Sn",
"Pt"
],
"chemical_system": "Ca-Pt-Sn",
"density": 8.507398706816119,
"density_atomic": 0.04343329158418319,
"volume": 276.2857605839379,
"volume_molar": 13.865264501834448,
"formula_full": "Ca4 Sn4 Pt4",
"formula_reduced": "CaSnPt",
"formula_anonymous": "ABC",
"energy": -59.33146558999999,
"energy_per_atom": -4.944288799166666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -59.33146558999999,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.94e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:58.140000Z",
"spacegroup": 62
},
{
"id": "mp-647343",
"created_at": "2022-09-04T14:40:54.275192Z",
"structure_string": "P4 Br28\n1.0\n8.342618 0.000000 0.000000\n0.000000 9.397833 0.000000\n0.000000 0.000000 15.131229\nP Br\n4 28\ndirect\n0.750000 0.881000 0.146093 P\n0.750000 0.381000 0.353907 P\n0.250000 0.619000 0.646093 P\n0.250000 0.119000 0.853907 P\n0.250000 0.333364 0.124176 Br\n0.750000 0.892749 0.798710 Br\n0.750000 0.920736 0.288980 Br\n0.534174 0.762541 0.106812 Br\n0.250000 0.607251 0.298710 Br\n0.465826 0.737459 0.606812 Br\n0.250000 0.579264 0.788980 Br\n0.250000 0.094545 0.473458 Br\n0.750000 0.586802 0.422121 Br\n0.465826 0.237459 0.893188 Br\n0.250000 0.913198 0.922121 Br\n0.750000 0.420736 0.211020 Br\n0.534174 0.262541 0.393188 Br\n0.750000 0.166636 0.624176 Br\n0.250000 0.833364 0.375824 Br\n0.965826 0.262541 0.393188 Br\n0.750000 0.905455 0.526542 Br\n0.965826 0.762541 0.106812 Br\n0.250000 0.107251 0.201290 Br\n0.750000 0.086802 0.077879 Br\n0.750000 0.666636 0.875824 Br\n0.750000 0.392749 0.701290 Br\n0.250000 0.594545 0.026542 Br\n0.034174 0.737459 0.606812 Br\n0.750000 0.405455 0.973458 Br\n0.250000 0.413198 0.577879 Br\n0.250000 0.079264 0.711020 Br\n0.034174 0.237459 0.893188 Br\n",
"nsites": 32,
"nelements": 2,
"elements": [
"P",
"Br"
],
"chemical_system": "Br-P",
"density": 3.3050564595765097,
"density_atomic": 0.02697402109559717,
"volume": 1186.326646909281,
"volume_molar": 22.325706421957843,
"formula_full": "P4 Br28",
"formula_reduced": "PBr7",
"formula_anonymous": "AB7",
"energy": -90.5545441,
"energy_per_atom": -2.829829503125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -75.6025441,
"band_gap": 1.1389,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0709936,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:00.218000Z",
"spacegroup": 62
}
]
}