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=10209",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formation_energy_per_atom&page=10207",
"results": [
{
"id": "mp-1197561",
"created_at": "2022-09-04T14:41:25.016905Z",
"structure_string": "B40 H52 Br4\n1.0\n7.812423 0.000000 0.000000\n0.000000 11.509398 0.000000\n0.000000 5.436937 11.547580\nB H Br\n40 52 4\ndirect\n0.847032 0.184094 0.142477 B\n0.347032 0.315906 0.857523 B\n0.152968 0.815906 0.857523 B\n0.652968 0.684094 0.142477 B\n0.972506 0.105838 0.269566 B\n0.472506 0.394162 0.730434 B\n0.027494 0.894162 0.730434 B\n0.527494 0.605838 0.269566 B\n0.760652 0.154107 0.280336 B\n0.260652 0.345893 0.719664 B\n0.239348 0.845893 0.719664 B\n0.739348 0.654107 0.280336 B\n0.622694 0.164385 0.166342 B\n0.122694 0.335615 0.833658 B\n0.377306 0.835615 0.833658 B\n0.877306 0.664385 0.166342 B\n0.968754 0.050430 0.157872 B\n0.468754 0.449570 0.842128 B\n0.031246 0.949570 0.842128 B\n0.531246 0.550430 0.157872 B\n0.980001 0.943326 0.308197 B\n0.480001 0.556674 0.691803 B\n0.019999 0.056674 0.691803 B\n0.519999 0.443326 0.308197 B\n0.827677 0.001294 0.378549 B\n0.327677 0.498706 0.621451 B\n0.172323 0.998706 0.621451 B\n0.672323 0.501294 0.378549 B\n0.595958 0.041391 0.310363 B\n0.095958 0.458609 0.689637 B\n0.404042 0.958609 0.689637 B\n0.904042 0.541391 0.310363 B\n0.558498 0.013434 0.185483 B\n0.058498 0.486566 0.814517 B\n0.441502 0.986566 0.814517 B\n0.941502 0.513434 0.185483 B\n0.735437 0.086787 0.091268 B\n0.235437 0.413213 0.908732 B\n0.264563 0.913213 0.908732 B\n0.764563 0.586787 0.091268 B\n0.900693 0.283018 0.070094 H\n0.400693 0.216982 0.929906 H\n0.099307 0.716982 0.929906 H\n0.599307 0.783018 0.070094 H\n0.091319 0.158966 0.288576 H\n0.591319 0.341034 0.711424 H\n0.908681 0.841034 0.711424 H\n0.408681 0.658966 0.288576 H\n0.743538 0.227671 0.323363 H\n0.243538 0.272329 0.676637 H\n0.256462 0.772329 0.676637 H\n0.756462 0.727671 0.323363 H\n0.528965 0.254204 0.122748 H\n0.028965 0.245796 0.877251 H\n0.471035 0.745796 0.877251 H\n0.971035 0.754204 0.122748 H\n0.086555 0.056774 0.096041 H\n0.586555 0.443226 0.903959 H\n0.913445 0.943226 0.903959 H\n0.413445 0.556774 0.096041 H\n0.840329 0.968613 0.479915 H\n0.340329 0.531387 0.520085 H\n0.159671 0.031387 0.520085 H\n0.659671 0.468613 0.479915 H\n0.480760 0.033069 0.374265 H\n0.980760 0.466931 0.625735 H\n0.519240 0.966931 0.625735 H\n0.019240 0.533069 0.374265 H\n0.428427 0.977483 0.160391 H\n0.928427 0.522517 0.839609 H\n0.571573 0.022517 0.839609 H\n0.071573 0.477483 0.160391 H\n0.722781 0.108139 0.991400 H\n0.222781 0.391861 0.008600 H\n0.277219 0.891861 0.008600 H\n0.777219 0.608139 0.991400 H\n0.929234 0.927914 0.212392 H\n0.429234 0.572086 0.787608 H\n0.070766 0.072086 0.787608 H\n0.570766 0.427914 0.212392 H\n0.829733 0.894657 0.363652 H\n0.329733 0.605343 0.636348 H\n0.170267 0.105343 0.636348 H\n0.670267 0.394657 0.363652 H\n0.587462 0.933315 0.296979 H\n0.087462 0.566685 0.703021 H\n0.412538 0.066685 0.703021 H\n0.912538 0.433315 0.296979 H\n0.686225 0.965025 0.146180 H\n0.186225 0.534975 0.853820 H\n0.313775 0.034975 0.853820 H\n0.813775 0.465025 0.146180 H\n0.155616 0.816822 0.385092 Br\n0.655616 0.683178 0.614908 Br\n0.844384 0.183178 0.614908 Br\n0.344384 0.316822 0.385092 Br\n",
"nsites": 96,
"nelements": 3,
"elements": [
"B",
"H",
"Br"
],
"chemical_system": "B-Br-H",
"density": 1.2865569287066942,
"density_atomic": 0.09245744653513982,
"volume": 1038.3155018618622,
"volume_molar": 6.513418859898102,
"formula_full": "B40 H52 Br4",
"formula_reduced": "B10H13Br",
"formula_anonymous": "AB10C13",
"energy": -472.15285257,
"energy_per_atom": -4.9182588809375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -460.70885257,
"band_gap": 3.3357,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0013026,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:19.690000Z",
"spacegroup": 14
},
{
"id": "mp-1206317",
"created_at": "2022-09-04T14:41:25.024245Z",
"structure_string": "La2 Cd1 Sb3\n1.0\n9.870107 0.000000 0.000000\n0.000000 9.870107 0.000000\n0.000000 0.000000 42.535734\nLa Cd Sb\n2 1 3\ndirect\n0.500000 0.500000 0.243978 La\n0.500000 0.500000 0.756022 La\n0.500000 0.500000 0.500000 Cd\n0.500000 0.500000 0.691877 Sb\n0.500000 0.500000 0.308123 Sb\n0.500000 0.500000 0.000000 Sb\n",
"nsites": 6,
"nelements": 3,
"elements": [
"La",
"Cd",
"Sb"
],
"chemical_system": "Cd-La-Sb",
"density": 0.3027520052314839,
"density_atomic": 0.001447950107055701,
"volume": 4143.789189118232,
"volume_molar": 415.90802961060416,
"formula_full": "La2 Cd1 Sb3",
"formula_reduced": "La2CdSb3",
"formula_anonymous": "AB2C3",
"energy": -12.452835370000004,
"energy_per_atom": -2.0754725616666674,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -11.87683537,
"band_gap": 0.0675999999999996,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.2965305,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:20.507000Z",
"spacegroup": 123
},
{
"id": "mp-1201383",
"created_at": "2022-09-04T14:41:25.026436Z",
"structure_string": "U4 Cu2 P4 O40\n1.0\n7.010662 0.000000 0.000000\n0.000000 7.010662 0.000000\n0.000000 0.000000 18.052325\nU Cu P O\n4 2 4 40\ndirect\n0.750000 0.750000 0.554357 U\n0.250000 0.250000 0.445643 U\n0.750000 0.750000 0.055830 U\n0.250000 0.250000 0.944170 U\n0.750000 0.750000 0.311465 Cu\n0.250000 0.250000 0.688535 Cu\n0.750000 0.250000 0.000000 P\n0.250000 0.750000 0.000000 P\n0.750000 0.250000 0.500000 P\n0.250000 0.750000 0.500000 P\n0.750000 0.750000 0.654803 O\n0.250000 0.250000 0.345197 O\n0.750000 0.750000 0.452842 O\n0.250000 0.250000 0.547158 O\n0.750000 0.750000 0.955704 O\n0.250000 0.250000 0.044296 O\n0.750000 0.750000 0.157089 O\n0.250000 0.250000 0.842911 O\n0.572743 0.250000 0.948894 O\n0.927257 0.250000 0.948894 O\n0.250000 0.572743 0.948894 O\n0.250000 0.927257 0.948894 O\n0.427257 0.750000 0.051106 O\n0.072743 0.750000 0.051106 O\n0.750000 0.427257 0.051106 O\n0.750000 0.072743 0.051106 O\n0.571571 0.250000 0.449734 O\n0.928429 0.250000 0.449734 O\n0.250000 0.571571 0.449734 O\n0.250000 0.928429 0.449734 O\n0.428429 0.750000 0.550266 O\n0.071571 0.750000 0.550266 O\n0.750000 0.428429 0.550266 O\n0.750000 0.071571 0.550266 O\n0.853219 0.853219 0.815901 O\n0.646781 0.853219 0.815901 O\n0.853219 0.646781 0.815901 O\n0.646781 0.646781 0.815901 O\n0.146781 0.146781 0.184099 O\n0.353219 0.146781 0.184099 O\n0.146781 0.353219 0.184099 O\n0.353219 0.353219 0.184099 O\n0.071588 0.071588 0.694924 O\n0.428412 0.071588 0.694924 O\n0.071588 0.428412 0.694924 O\n0.428412 0.428412 0.694924 O\n0.928412 0.928412 0.305076 O\n0.571588 0.928412 0.305076 O\n0.928412 0.571588 0.305076 O\n0.571588 0.571588 0.305076 O\n",
"nsites": 50,
"nelements": 4,
"elements": [
"U",
"Cu",
"P",
"O"
],
"chemical_system": "Cu-O-P-U",
"density": 3.449385810902416,
"density_atomic": 0.05635322851712039,
"volume": 887.260611604706,
"volume_molar": 10.686416587774456,
"formula_full": "U4 Cu2 P4 O40",
"formula_reduced": "U2Cu(PO10)2",
"formula_anonymous": "AB2C2D20",
"energy": -331.74172732,
"energy_per_atom": -6.6348345464,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -331.74172732,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.8877753,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:20.080000Z",
"spacegroup": 129
},
{
"id": "mp-1076521",
"created_at": "2022-09-04T14:41:25.030863Z",
"structure_string": "Ba4 Ti4 O10\n1.0\n-2.915706 2.916007 8.023949\n2.915706 -2.916007 8.023949\n2.915706 2.916007 -8.023949\nBa Ti O\n4 4 10\ndirect\n0.115943 0.118290 0.997654 Ba\n0.884057 0.881710 0.002346 Ba\n0.620636 0.618290 0.002346 Ba\n0.379364 0.381710 0.997654 Ba\n0.000000 0.500000 0.500000 Ti\n0.500000 0.000000 0.500000 Ti\n0.287930 0.750000 0.537930 Ti\n0.712070 0.250000 0.462070 Ti\n0.746888 0.746888 0.500000 O\n0.253112 0.753112 0.000000 O\n0.746888 0.246888 0.000000 O\n0.253112 0.253112 0.500000 O\n0.110802 0.630498 0.480304 O\n0.889198 0.369502 0.519696 O\n0.650194 0.130498 0.519696 O\n0.349806 0.869502 0.480304 O\n0.500000 0.500000 0.500000 O\n0.500000 0.000000 0.000000 O\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Ba",
"Ti",
"O"
],
"chemical_system": "Ba-O-Ti",
"density": 5.481287316437594,
"density_atomic": 0.0659617336263361,
"volume": 272.88548997161683,
"volume_molar": 9.129749066503583,
"formula_full": "Ba4 Ti4 O10",
"formula_reduced": "Ba2Ti2O5",
"formula_anonymous": "A2B2C5",
"energy": -146.44222118000002,
"energy_per_atom": -8.135678954444446,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -139.57222118,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9691404,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:21.738000Z",
"spacegroup": 74
},
{
"id": "mp-1208893",
"created_at": "2022-09-04T14:41:25.033970Z",
"structure_string": "Sn7 S2 I6\n1.0\n2.232991 7.331501 0.000000\n-2.232991 7.331501 0.000000\n0.000000 6.548885 16.745167\nSn S I\n7 2 6\ndirect\n0.600749 0.600749 0.052374 Sn\n0.399251 0.399251 0.947626 Sn\n0.625068 0.625068 0.526784 Sn\n0.374932 0.374932 0.473216 Sn\n0.000000 0.000000 0.000000 Sn\n0.780568 0.780568 0.278643 Sn\n0.219432 0.219432 0.721357 Sn\n0.804880 0.804880 0.419486 S\n0.195120 0.195120 0.580514 S\n0.249000 0.249000 0.119217 I\n0.751000 0.751000 0.880783 I\n0.446826 0.446826 0.240602 I\n0.553174 0.553174 0.759398 I\n0.886042 0.886042 0.625317 I\n0.113958 0.113958 0.374683 I\n",
"nsites": 15,
"nelements": 3,
"elements": [
"Sn",
"S",
"I"
],
"chemical_system": "I-S-Sn",
"density": 5.017047578068455,
"density_atomic": 0.027358476506755033,
"volume": 548.2761438231539,
"volume_molar": 22.011974089686916,
"formula_full": "Sn7 S2 I6",
"formula_reduced": "Sn7(SI3)2",
"formula_anonymous": "A2B6C7",
"energy": -53.87754443,
"energy_per_atom": -3.591836295333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -50.59754443,
"band_gap": 0.2026000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010198,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:18.582000Z",
"spacegroup": 12
},
{
"id": "mp-1113045",
"created_at": "2022-09-04T14:41:25.035935Z",
"structure_string": "Cs2 K1 In1 I6\n1.0\n0.000000 6.338563 6.338563\n6.338563 0.000000 6.338563\n6.338563 6.338563 0.000000\nCs K In I\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 K\n0.000000 0.000000 0.000000 In\n0.767699 0.232301 0.232301 I\n0.232301 0.232301 0.767699 I\n0.232301 0.767699 0.767699 I\n0.232301 0.767699 0.232301 I\n0.767699 0.232301 0.767699 I\n0.767699 0.767699 0.232301 I\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Cs",
"K",
"In",
"I"
],
"chemical_system": "Cs-I-In-K",
"density": 3.8508198512260634,
"density_atomic": 0.019633492945223496,
"volume": 509.333720082286,
"volume_molar": 30.672793561499653,
"formula_full": "Cs2 K1 In1 I6",
"formula_reduced": "Cs2KInI6",
"formula_anonymous": "ABC2D6",
"energy": -28.03776836,
"energy_per_atom": -2.803776836,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -25.76376836,
"band_gap": 1.2626,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0024352,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:28.320000Z",
"spacegroup": 225
},
{
"id": "mp-1227725",
"created_at": "2022-09-04T14:41:25.040895Z",
"structure_string": "Ba1 Sr1\n1.0\n2.507813 -3.461988 0.000000\n2.507813 3.461988 0.000000\n0.000000 0.000000 6.797711\nBa Sr\n1 1\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 Sr\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Ba",
"Sr"
],
"chemical_system": "Ba-Sr",
"density": 3.1645787168993897,
"density_atomic": 0.016944025468980866,
"volume": 118.03570548576933,
"volume_molar": 35.541381657060356,
"formula_full": "Ba1 Sr1",
"formula_reduced": "BaSr",
"formula_anonymous": "AB",
"energy": -3.60324364,
"energy_per_atom": -1.80162182,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -3.60324364,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 6.13e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:23.559000Z",
"spacegroup": 65
},
{
"id": "mp-759749",
"created_at": "2022-09-04T14:41:25.169161Z",
"structure_string": "K4 Fe4 O8\n1.0\n-1.882098 -6.156657 -0.000380\n6.710425 -0.368626 -0.029661\n0.915208 -1.962433 6.544025\nK Fe O\n4 4 8\ndirect\n0.742208 0.656856 0.688235 K\n0.242211 0.656853 0.688233 K\n0.257790 0.343148 0.311766 K\n0.757793 0.343144 0.311765 K\n0.921885 0.866587 0.179103 Fe\n0.578115 0.133412 0.820893 Fe\n0.421885 0.866583 0.179109 Fe\n0.078112 0.133409 0.820887 Fe\n0.017161 0.165915 0.097204 O\n0.517158 0.165916 0.097206 O\n0.982844 0.834087 0.902802 O\n0.482839 0.834084 0.902794 O\n0.890497 0.242952 0.680842 O\n0.390498 0.242953 0.680842 O\n0.109504 0.757050 0.319158 O\n0.609501 0.757053 0.319160 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"K",
"Fe",
"O"
],
"chemical_system": "Fe-K-O",
"density": 3.064062479835657,
"density_atomic": 0.05814372239747626,
"volume": 275.1801800824242,
"volume_molar": 10.35733611761567,
"formula_full": "K4 Fe4 O8",
"formula_reduced": "KFeO2",
"formula_anonymous": "ABC2",
"energy": -104.90246533,
"energy_per_atom": -6.556404083125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -90.38246533,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:19.945000Z",
"spacegroup": 12
},
{
"id": "mp-759318",
"created_at": "2022-09-04T14:41:25.062602Z",
"structure_string": "V4 H40 C8 O40\n1.0\n8.929013 0.000000 0.000000\n0.000000 7.229427 0.000000\n0.000000 1.268702 14.073781\nV H C O\n4 40 8 40\ndirect\n0.231710 0.688178 0.988886 V\n0.268290 0.688178 0.488886 V\n0.731710 0.311822 0.511114 V\n0.768290 0.311822 0.011114 V\n0.748605 0.961863 0.954153 H\n0.047296 0.010294 0.743536 H\n0.692999 0.949796 0.565010 H\n0.751395 0.961863 0.454153 H\n0.898958 0.895566 0.754515 H\n0.452704 0.010294 0.243536 H\n0.402164 0.835159 0.848373 H\n0.807001 0.949796 0.065010 H\n0.601042 0.895566 0.254515 H\n0.027385 0.799592 0.620391 H\n0.532564 0.763567 0.640655 H\n0.097836 0.835159 0.348373 H\n0.693645 0.735206 0.685836 H\n0.472615 0.799592 0.120391 H\n0.957231 0.687966 0.538831 H\n0.363671 0.619981 0.828703 H\n0.967436 0.763567 0.140655 H\n0.806355 0.735206 0.185836 H\n0.542769 0.687966 0.038831 H\n0.136329 0.619981 0.328703 H\n0.863671 0.380019 0.671297 H\n0.457231 0.312034 0.961169 H\n0.193645 0.264794 0.814164 H\n0.032564 0.236433 0.859345 H\n0.636329 0.380019 0.171297 H\n0.042769 0.312034 0.461169 H\n0.527385 0.200408 0.879609 H\n0.306355 0.264794 0.314164 H\n0.902164 0.164841 0.651627 H\n0.467436 0.236433 0.359345 H\n0.972615 0.200408 0.379609 H\n0.398958 0.104434 0.745485 H\n0.192999 0.050204 0.934990 H\n0.597836 0.164841 0.151627 H\n0.547296 0.989706 0.756464 H\n0.101042 0.104434 0.245485 H\n0.248605 0.038137 0.545847 H\n0.307001 0.050204 0.434990 H\n0.952704 0.989706 0.256464 H\n0.251395 0.038137 0.045847 H\n0.755587 0.653510 0.895951 C\n0.744413 0.653510 0.395951 C\n0.811232 0.506226 0.830863 C\n0.311232 0.493774 0.669137 C\n0.688768 0.506226 0.330863 C\n0.188768 0.493774 0.169137 C\n0.255587 0.346490 0.604049 C\n0.244413 0.346490 0.104049 C\n0.242388 0.969173 0.987860 O\n0.966759 0.957340 0.706414 O\n0.257612 0.969173 0.487860 O\n0.533241 0.957340 0.206414 O\n0.749717 0.819661 0.864667 O\n0.623405 0.830832 0.657775 O\n0.750283 0.819661 0.364667 O\n0.381214 0.707230 0.878914 O\n0.075607 0.675747 0.929630 O\n0.876595 0.830832 0.157775 O\n0.051165 0.714831 0.571078 O\n0.118786 0.707230 0.378914 O\n0.343814 0.653833 0.626043 O\n0.719216 0.587699 0.981045 O\n0.424393 0.675747 0.429630 O\n0.448835 0.714831 0.071078 O\n0.821780 0.547499 0.743318 O\n0.156186 0.653833 0.126043 O\n0.780784 0.587699 0.481045 O\n0.321780 0.452501 0.756682 O\n0.678220 0.547499 0.243318 O\n0.219216 0.412301 0.518955 O\n0.843814 0.346167 0.873957 O\n0.178220 0.452501 0.256682 O\n0.551165 0.285169 0.928922 O\n0.575607 0.324253 0.570370 O\n0.280784 0.412301 0.018955 O\n0.656186 0.346167 0.373957 O\n0.881214 0.292770 0.621086 O\n0.948835 0.285169 0.428922 O\n0.123405 0.169168 0.842225 O\n0.924393 0.324253 0.070370 O\n0.618786 0.292770 0.121086 O\n0.249717 0.180339 0.635333 O\n0.376595 0.169168 0.342225 O\n0.250283 0.180339 0.135333 O\n0.466759 0.042660 0.793586 O\n0.742388 0.030827 0.512140 O\n0.033241 0.042660 0.293586 O\n0.757612 0.030827 0.012140 O\n",
"nsites": 92,
"nelements": 4,
"elements": [
"V",
"H",
"C",
"O"
],
"chemical_system": "C-H-O-V",
"density": 1.7915188996411746,
"density_atomic": 0.10126741091261184,
"volume": 908.4857524341261,
"volume_molar": 5.946770738709586,
"formula_full": "V4 H40 C8 O40",
"formula_reduced": "VH10(CO5)2",
"formula_anonymous": "AB2C10D10",
"energy": -578.79012057,
"energy_per_atom": -6.291196962717391,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -544.51012057,
"band_gap": 2.5926,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0002014,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:28.147000Z",
"spacegroup": 14
},
{
"id": "mp-1234053",
"created_at": "2022-09-04T14:41:25.067674Z",
"structure_string": "K4 Mg1 Zn4 H16 Br12 O8\n1.0\n5.161478 0.061976 -4.560640\n0.004231 12.908353 -0.165630\n0.302901 -0.176314 14.042970\nK Mg Zn H Br O\n4 1 4 16 12 8\ndirect\n0.276667 0.820902 0.001865 K\n0.780806 0.359505 0.485431 K\n0.734011 0.170075 0.010011 K\n0.248011 0.689026 0.483240 K\n0.367938 0.166800 0.530455 Mg\n0.475817 0.921279 0.758864 Zn\n0.540345 0.435854 0.769142 Zn\n0.511589 0.064273 0.239621 Zn\n0.476160 0.577321 0.238580 Zn\n0.832747 0.266608 0.817020 H\n0.170787 0.764895 0.702194 H\n0.179746 0.733411 0.199839 H\n0.727342 0.238063 0.262952 H\n0.988459 0.343389 0.936017 H\n0.021348 0.840476 0.584852 H\n0.027377 0.660841 0.074780 H\n0.924828 0.178599 0.390350 H\n0.937085 0.167218 0.709666 H\n0.080588 0.636229 0.782506 H\n0.063073 0.854287 0.273954 H\n0.922903 0.349887 0.220585 H\n0.806608 0.093970 0.738116 H\n0.364791 0.650116 0.844368 H\n0.343992 0.859970 0.331057 H\n0.634346 0.371624 0.138122 H\n0.356255 0.433621 0.552609 Br\n0.720681 0.883894 0.974892 Br\n0.711645 0.613592 0.458754 Br\n0.279479 0.086347 0.018105 Br\n0.250500 0.391581 0.802506 Br\n0.707431 0.902016 0.684502 Br\n0.724355 0.601288 0.176453 Br\n0.231304 0.077111 0.286467 Br\n0.274904 0.090045 0.714329 Br\n0.741080 0.603383 0.852566 Br\n0.740499 0.900262 0.322445 Br\n0.269443 0.409241 0.174165 Br\n0.188531 0.810556 0.650919 O\n0.817587 0.317107 0.866712 O\n0.733545 0.194925 0.323323 O\n0.196048 0.688673 0.145155 O\n0.208611 0.689098 0.810701 O\n0.793447 0.165279 0.709832 O\n0.758091 0.314935 0.171644 O\n0.211051 0.810347 0.305847 O\n",
"nsites": 45,
"nelements": 6,
"elements": [
"K",
"Mg",
"Zn",
"H",
"Br",
"O"
],
"chemical_system": "Br-H-K-Mg-O-Zn",
"density": 2.6917224053875617,
"density_atomic": 0.047204090398919506,
"volume": 953.3072159574976,
"volume_molar": 12.757667204488376,
"formula_full": "K4 Mg1 Zn4 H16 Br12 O8",
"formula_reduced": "K4MgZn4H16(Br3O2)4",
"formula_anonymous": "AB4C4D8E12F16",
"energy": -184.40916232,
"energy_per_atom": -4.097981384888889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -172.50516232,
"band_gap": 0.8253999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:23.574000Z",
"spacegroup": 1
},
{
"id": "mp-1198572",
"created_at": "2022-09-04T14:41:25.068194Z",
"structure_string": "Yb2 Al2 B28\n1.0\n-2.947954 4.127493 5.222208\n2.947954 -4.127493 5.222208\n2.947954 4.127493 -5.222208\nYb Al B\n2 2 28\ndirect\n0.601377 0.250000 0.351377 Yb\n0.398623 0.750000 0.648623 Yb\n0.000000 0.000000 0.500000 Al\n0.000000 0.500000 0.000000 Al\n0.631289 0.666683 0.964606 B\n0.368711 0.333317 0.035394 B\n0.202077 0.166683 0.035394 B\n0.797923 0.833317 0.964606 B\n0.770721 0.145533 0.625187 B\n0.229279 0.854467 0.374813 B\n0.020346 0.645533 0.374813 B\n0.979654 0.354467 0.625187 B\n0.921644 0.088926 0.832718 B\n0.078356 0.911074 0.167282 B\n0.756209 0.588926 0.167282 B\n0.243791 0.411074 0.832718 B\n0.398196 0.397245 0.675266 B\n0.601804 0.277070 0.999050 B\n0.221979 0.897245 0.999050 B\n0.778021 0.777070 0.675266 B\n0.601804 0.602755 0.324734 B\n0.398196 0.722930 0.000950 B\n0.778021 0.102755 0.000950 B\n0.221979 0.222930 0.324734 B\n0.032297 0.831429 0.704643 B\n0.967703 0.672346 0.799132 B\n0.626786 0.331429 0.799132 B\n0.373214 0.172346 0.704643 B\n0.967703 0.168571 0.295357 B\n0.032297 0.327654 0.200868 B\n0.373214 0.668571 0.200868 B\n0.626786 0.827654 0.295357 B\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Yb",
"Al",
"B"
],
"chemical_system": "Al-B-Yb",
"density": 4.591233837341237,
"density_atomic": 0.12590088223107196,
"volume": 254.16819511454142,
"volume_molar": 4.783239524046602,
"formula_full": "Yb2 Al2 B28",
"formula_reduced": "YbAlB14",
"formula_anonymous": "ABC14",
"energy": -204.27362946,
"energy_per_atom": -6.383550920625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -204.27362946,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.002283,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:17.925000Z",
"spacegroup": 74
},
{
"id": "mp-1214143",
"created_at": "2022-09-04T14:41:25.068013Z",
"structure_string": "Ca12 Mn8 O48\n1.0\n-6.410692 6.410692 6.410692\n6.410692 -6.410692 6.410692\n6.410692 6.410692 -6.410692\nCa Mn O\n12 8 48\ndirect\n0.250000 0.375000 0.125000 Ca\n0.750000 0.625000 0.875000 Ca\n0.750000 0.125000 0.375000 Ca\n0.125000 0.250000 0.375000 Ca\n0.375000 0.750000 0.125000 Ca\n0.250000 0.875000 0.625000 Ca\n0.875000 0.750000 0.625000 Ca\n0.625000 0.250000 0.875000 Ca\n0.375000 0.125000 0.250000 Ca\n0.625000 0.875000 0.750000 Ca\n0.125000 0.375000 0.750000 Ca\n0.875000 0.625000 0.250000 Ca\n0.000000 0.000000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.500000 0.500000 Mn\n0.500000 0.000000 0.000000 Mn\n0.500000 0.500000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.456192 0.381958 0.307444 O\n0.543808 0.618042 0.692556 O\n0.574514 0.148748 0.192556 O\n0.925486 0.118042 0.574235 O\n0.307444 0.456192 0.381958 O\n0.351252 0.925486 0.307444 O\n0.425486 0.851252 0.807444 O\n0.074514 0.881958 0.425765 O\n0.692556 0.543808 0.618042 O\n0.648748 0.074514 0.692556 O\n0.043808 0.351252 0.925765 O\n0.192556 0.574514 0.148748 O\n0.118042 0.043808 0.192556 O\n0.956192 0.648748 0.074235 O\n0.807444 0.425486 0.851252 O\n0.881958 0.956192 0.807444 O\n0.574235 0.925486 0.118042 O\n0.148748 0.456192 0.574235 O\n0.425765 0.074514 0.881958 O\n0.851252 0.543808 0.425765 O\n0.925765 0.043808 0.351252 O\n0.381958 0.574514 0.925765 O\n0.074235 0.956192 0.648748 O\n0.618042 0.425486 0.074235 O\n0.381958 0.307444 0.456192 O\n0.574514 0.925765 0.381958 O\n0.618042 0.692556 0.543808 O\n0.425486 0.074235 0.618042 O\n0.118042 0.574235 0.925486 O\n0.043808 0.192556 0.118042 O\n0.881958 0.425765 0.074514 O\n0.956192 0.807444 0.881958 O\n0.351252 0.925765 0.043808 O\n0.925486 0.307444 0.351252 O\n0.648748 0.074235 0.956192 O\n0.074514 0.692556 0.648748 O\n0.148748 0.192556 0.574514 O\n0.456192 0.574235 0.148748 O\n0.851252 0.807444 0.425486 O\n0.543808 0.425765 0.851252 O\n0.307444 0.351252 0.925486 O\n0.692556 0.648748 0.074514 O\n0.192556 0.118042 0.043808 O\n0.807444 0.881958 0.956192 O\n0.925765 0.381958 0.574514 O\n0.074235 0.618042 0.425486 O\n0.574235 0.148748 0.456192 O\n0.425765 0.851252 0.543808 O\n",
"nsites": 68,
"nelements": 3,
"elements": [
"Ca",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O",
"density": 2.66043521422289,
"density_atomic": 0.06452591711078093,
"volume": 1053.8401164179443,
"volume_molar": 9.332902234711247,
"formula_full": "Ca12 Mn8 O48",
"formula_reduced": "Ca3Mn2O12",
"formula_anonymous": "A2B3C12",
"energy": -435.67286883,
"energy_per_atom": -6.406953953382353,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -389.35286883,
"band_gap": 0.0803999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.9999998,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:18.206000Z",
"spacegroup": 230
}
]
}