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=-energy&page=10203",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy&page=10201",
"results": [
{
"id": "mp-542567",
"created_at": "2022-09-04T14:45:24.279399Z",
"structure_string": "Rb4 Cd6 H12 S6 O32\n1.0\n4.159369 -9.470288 0.000000\n4.159369 9.470288 0.000000\n0.000000 0.000000 10.376683\nRb Cd H S O\n4 6 12 6 32\ndirect\n0.768732 0.143576 0.219500 Rb\n0.231267 0.856424 0.719500 Rb\n0.856424 0.231267 0.719500 Rb\n0.143576 0.768733 0.219500 Rb\n0.557670 0.372245 0.162240 Cd\n0.442330 0.627755 0.662240 Cd\n0.627755 0.442330 0.662240 Cd\n0.372245 0.557670 0.162240 Cd\n0.182471 0.182471 0.451255 Cd\n0.817529 0.817529 0.951255 Cd\n0.547864 0.547864 0.467601 H\n0.452136 0.452136 0.967601 H\n0.427349 0.427349 0.332788 H\n0.572651 0.572651 0.832788 H\n0.431779 0.079251 0.000536 H\n0.568221 0.920749 0.500536 H\n0.920749 0.568221 0.500536 H\n0.079251 0.431779 0.000536 H\n0.290853 0.096173 0.997090 H\n0.709147 0.903827 0.497090 H\n0.903827 0.709147 0.497090 H\n0.096173 0.290853 0.997090 H\n0.879194 0.521971 0.941772 S\n0.120806 0.478029 0.441772 S\n0.478029 0.120806 0.441772 S\n0.521971 0.879194 0.941772 S\n0.195139 0.195139 0.783770 S\n0.804861 0.804861 0.283770 S\n0.800509 0.438464 0.071211 O\n0.199491 0.561536 0.571211 O\n0.561536 0.199491 0.571211 O\n0.438464 0.800509 0.071211 O\n0.954261 0.707194 0.943890 O\n0.045739 0.292806 0.443890 O\n0.292806 0.045739 0.443890 O\n0.707194 0.954261 0.943890 O\n0.744580 0.417385 0.839144 O\n0.255420 0.582615 0.339144 O\n0.582615 0.255420 0.339144 O\n0.417385 0.744580 0.839144 O\n0.025479 0.529129 0.917059 O\n0.974521 0.470871 0.417059 O\n0.470871 0.974521 0.417059 O\n0.529129 0.025479 0.917059 O\n0.091656 0.091656 0.666654 O\n0.908344 0.908344 0.166654 O\n0.092040 0.092040 0.903237 O\n0.907960 0.907960 0.403237 O\n0.362357 0.232906 0.788664 O\n0.637643 0.767094 0.288664 O\n0.767094 0.637643 0.288664 O\n0.232906 0.362357 0.788664 O\n0.461713 0.461713 0.531569 O\n0.538287 0.538287 0.031569 O\n0.341063 0.341063 0.268859 O\n0.658937 0.658937 0.768859 O\n0.366539 0.098730 0.055910 O\n0.633461 0.901270 0.555910 O\n0.901270 0.633461 0.555910 O\n0.098730 0.366539 0.055910 O\n",
"nsites": 60,
"nelements": 5,
"elements": [
"Rb",
"Cd",
"H",
"S",
"O"
],
"chemical_system": "Cd-H-O-Rb-S",
"density": 3.5198096402604544,
"density_atomic": 0.07339594524328895,
"volume": 817.4838514732008,
"volume_molar": 8.205004704330914,
"formula_full": "Rb4 Cd6 H12 S6 O32",
"formula_reduced": "Rb2Cd3H6S3O16",
"formula_anonymous": "A2B3C3D6E16",
"energy": -337.82197808,
"energy_per_atom": -5.630366301333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -315.83797808,
"band_gap": 3.0566,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001455,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:08.103000Z",
"spacegroup": 36
},
{
"id": "mp-1217243",
"created_at": "2022-09-04T14:47:32.812054Z",
"structure_string": "U3 Te5 Pb8 O32\n1.0\n5.875822 0.019185 -0.061768\n0.052055 15.596130 0.006228\n0.030543 0.003227 7.937637\nU Te Pb O\n3 5 8 32\ndirect\n0.999164 0.250805 0.500662 U\n0.000836 0.749195 0.499338 U\n0.000000 0.000000 0.000000 U\n0.000000 0.000000 0.500000 Te\n0.000000 0.500000 0.500000 Te\n0.996280 0.253705 0.001353 Te\n0.003720 0.746295 0.998647 Te\n0.000000 0.500000 0.000000 Te\n0.490415 0.166274 0.187509 Pb\n0.484973 0.656891 0.184559 Pb\n0.508558 0.418663 0.292708 Pb\n0.508529 0.915265 0.312878 Pb\n0.515027 0.343109 0.815441 Pb\n0.509585 0.833726 0.812491 Pb\n0.491471 0.084735 0.687122 Pb\n0.491442 0.581337 0.707292 Pb\n0.873177 0.135598 0.004263 O\n0.878002 0.624431 0.001558 O\n0.129553 0.383904 0.495954 O\n0.132468 0.883721 0.495871 O\n0.121998 0.375569 0.998442 O\n0.126823 0.864402 0.995737 O\n0.867532 0.116279 0.504129 O\n0.870447 0.616096 0.504046 O\n0.893393 0.487109 0.250485 O\n0.889376 0.985941 0.265800 O\n0.110231 0.238696 0.233626 O\n0.113233 0.733000 0.232175 O\n0.110624 0.014059 0.734200 O\n0.106607 0.512891 0.749515 O\n0.886767 0.267000 0.767825 O\n0.889769 0.761304 0.766374 O\n0.705282 0.283481 0.432755 O\n0.705330 0.783910 0.434387 O\n0.295045 0.034155 0.065025 O\n0.296675 0.530159 0.064411 O\n0.294670 0.216090 0.565613 O\n0.294718 0.716519 0.567245 O\n0.703325 0.469841 0.935589 O\n0.704955 0.965845 0.934975 O\n0.295217 0.216520 0.934633 O\n0.301162 0.706835 0.929900 O\n0.703569 0.458851 0.556308 O\n0.703850 0.958509 0.567752 O\n0.698838 0.293165 0.070100 O\n0.704783 0.783480 0.065367 O\n0.296150 0.041491 0.432248 O\n0.296431 0.541149 0.443692 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"U",
"Te",
"Pb",
"O"
],
"chemical_system": "O-Pb-Te-U",
"density": 8.039110153260522,
"density_atomic": 0.0659859944629952,
"volume": 727.4270910157804,
"volume_molar": 9.126392364029918,
"formula_full": "U3 Te5 Pb8 O32",
"formula_reduced": "U3Te5(PbO4)8",
"formula_anonymous": "A3B5C8D32",
"energy": -337.82567725,
"energy_per_atom": -7.038034942708333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -315.84167725,
"band_gap": 1.8788,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0027925,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:10.363000Z",
"spacegroup": 2
},
{
"id": "mp-776258",
"created_at": "2022-09-04T14:44:52.395300Z",
"structure_string": "Mg8 Cu22 O30\n1.0\n4.034430 0.000000 0.000000\n0.000000 9.563792 0.000000\n0.000000 0.000000 16.286403\nMg Cu O\n8 22 30\ndirect\n0.000000 0.500000 0.280674 Mg\n0.000000 0.500000 0.480798 Mg\n0.000000 0.500000 0.680464 Mg\n0.000000 0.500000 0.880428 Mg\n0.000000 0.500000 0.080563 Mg\n0.500000 0.000000 0.118732 Mg\n0.500000 0.000000 0.319251 Mg\n0.500000 0.000000 0.520357 Mg\n0.000000 0.835693 0.030719 Cu\n0.000000 0.836737 0.229792 Cu\n0.000000 0.164307 0.030719 Cu\n0.000000 0.836708 0.430131 Cu\n0.000000 0.163263 0.229792 Cu\n0.000000 0.836391 0.630883 Cu\n0.000000 0.163292 0.430131 Cu\n0.000000 0.835882 0.831562 Cu\n0.000000 0.163609 0.630883 Cu\n0.000000 0.164118 0.831562 Cu\n0.500000 0.336403 0.169723 Cu\n0.500000 0.663597 0.169723 Cu\n0.500000 0.000000 0.921209 Cu\n0.500000 0.000000 0.721693 Cu\n0.500000 0.336715 0.370106 Cu\n0.500000 0.336663 0.568290 Cu\n0.500000 0.663337 0.568290 Cu\n0.500000 0.663285 0.370106 Cu\n0.500000 0.337009 0.768677 Cu\n0.500000 0.337187 0.969659 Cu\n0.500000 0.662991 0.768677 Cu\n0.500000 0.662813 0.969659 Cu\n0.000000 0.000000 0.096680 O\n0.000000 0.000000 0.296657 O\n0.000000 0.000000 0.496666 O\n0.000000 0.000000 0.696073 O\n0.000000 0.348862 0.182221 O\n0.000000 0.348576 0.382326 O\n0.000000 0.000000 0.896289 O\n0.000000 0.348237 0.582566 O\n0.000000 0.348167 0.782862 O\n0.000000 0.348954 0.982226 O\n0.000000 0.651424 0.382326 O\n0.000000 0.651763 0.582566 O\n0.000000 0.651138 0.182221 O\n0.000000 0.651833 0.782862 O\n0.000000 0.651046 0.982226 O\n0.500000 0.846255 0.019126 O\n0.500000 0.848969 0.217667 O\n0.500000 0.848846 0.417752 O\n0.500000 0.846330 0.616917 O\n0.500000 0.153745 0.019126 O\n0.500000 0.151031 0.217667 O\n0.500000 0.500000 0.102988 O\n0.500000 0.845407 0.817888 O\n0.500000 0.151154 0.417752 O\n0.500000 0.153670 0.616917 O\n0.500000 0.500000 0.303155 O\n0.500000 0.500000 0.501401 O\n0.500000 0.154593 0.817888 O\n0.500000 0.500000 0.701402 O\n0.500000 0.500000 0.902339 O\n",
"nsites": 60,
"nelements": 3,
"elements": [
"Mg",
"Cu",
"O"
],
"chemical_system": "Cu-Mg-O",
"density": 5.47636419452213,
"density_atomic": 0.09548029817258337,
"volume": 628.4018917865997,
"volume_molar": 6.307207743648652,
"formula_full": "Mg8 Cu22 O30",
"formula_reduced": "Mg4Cu11O15",
"formula_anonymous": "A4B11C15",
"energy": -337.8296353,
"energy_per_atom": -5.630493921666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -317.2196353,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.7175153,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:46.253000Z",
"spacegroup": 25
},
{
"id": "mp-758838",
"created_at": "2022-09-04T14:40:38.614457Z",
"structure_string": "Li8 Mn10 Ni4 O24\n1.0\n8.919982 0.000000 0.000000\n0.000000 5.187319 0.000000\n0.000000 1.826286 9.663033\nLi Mn Ni O\n8 10 4 24\ndirect\n0.917946 0.486818 0.263466 Li\n0.589006 0.007374 0.742582 Li\n0.575754 0.750508 0.495435 Li\n0.580318 0.495372 0.258783 Li\n0.417946 0.513182 0.736534 Li\n0.075754 0.249492 0.504565 Li\n0.089006 0.992626 0.257418 Li\n0.080318 0.504628 0.741217 Li\n0.927425 0.241895 0.998415 Mn\n0.918479 0.755513 0.500572 Mn\n0.736648 0.989953 0.260443 Mn\n0.745945 0.515391 0.740836 Mn\n0.584470 0.253634 0.003354 Mn\n0.418479 0.244487 0.499428 Mn\n0.427425 0.758105 0.001585 Mn\n0.236648 0.010047 0.739557 Mn\n0.245945 0.484609 0.259164 Mn\n0.084470 0.746366 0.996646 Mn\n0.746799 0.247271 0.505808 Ni\n0.755257 0.754495 0.994426 Ni\n0.255257 0.245505 0.005574 Ni\n0.246799 0.752729 0.494192 Ni\n0.899526 0.100082 0.377183 O\n0.925790 0.886611 0.105075 O\n0.925345 0.595110 0.894901 O\n0.753818 0.852080 0.618074 O\n0.742335 0.165098 0.879203 O\n0.902375 0.415228 0.618748 O\n0.758443 0.645062 0.375198 O\n0.579224 0.135853 0.390325 O\n0.601024 0.859452 0.124686 O\n0.747826 0.339070 0.127064 O\n0.593471 0.640049 0.867453 O\n0.425790 0.113389 0.894925 O\n0.399526 0.899918 0.622817 O\n0.572763 0.367487 0.616976 O\n0.253818 0.147920 0.381926 O\n0.402375 0.584772 0.381252 O\n0.425345 0.404890 0.105099 O\n0.242335 0.834902 0.120797 O\n0.101024 0.140548 0.875314 O\n0.258443 0.354938 0.624802 O\n0.247826 0.660930 0.872936 O\n0.079224 0.864147 0.609675 O\n0.072763 0.632513 0.383024 O\n0.093471 0.359951 0.132547 O\n",
"nsites": 46,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Ni",
"O"
],
"chemical_system": "Li-Mn-Ni-O",
"density": 4.544563533831106,
"density_atomic": 0.10288153486249149,
"volume": 447.11619107823657,
"volume_molar": 5.853470953800428,
"formula_full": "Li8 Mn10 Ni4 O24",
"formula_reduced": "Li4Mn5(NiO6)2",
"formula_anonymous": "A2B4C5D12",
"energy": -337.8350521,
"energy_per_atom": -7.344240263043478,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -294.5030521,
"band_gap": 0.3168999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 46.0000002,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:06.764000Z",
"spacegroup": 4
},
{
"id": "mp-1246932",
"created_at": "2022-09-04T14:41:00.253665Z",
"structure_string": "Ba28 Hf4 N24\n1.0\n12.513275 0.000000 0.000000\n0.000000 7.275755 0.000000\n0.000000 0.000000 14.957083\nBa Hf N\n28 4 24\ndirect\n0.008743 0.742532 0.973246 Ba\n0.491257 0.757468 0.473246 Ba\n0.508743 0.757468 0.026754 Ba\n0.991257 0.742532 0.526754 Ba\n0.991257 0.257468 0.026754 Ba\n0.508743 0.242532 0.526754 Ba\n0.491257 0.242532 0.973246 Ba\n0.008743 0.257468 0.473246 Ba\n0.266748 0.739619 0.627495 Ba\n0.233252 0.760381 0.127495 Ba\n0.766748 0.760381 0.372505 Ba\n0.733252 0.739619 0.872505 Ba\n0.733252 0.260381 0.372505 Ba\n0.766748 0.239619 0.872505 Ba\n0.233252 0.239619 0.627495 Ba\n0.266748 0.260381 0.127495 Ba\n0.281634 0.584341 0.878308 Ba\n0.218366 0.915659 0.378308 Ba\n0.781634 0.915659 0.121692 Ba\n0.718366 0.584341 0.621692 Ba\n0.718366 0.415659 0.121692 Ba\n0.781634 0.084341 0.621692 Ba\n0.218366 0.084341 0.878308 Ba\n0.281634 0.415659 0.378308 Ba\n0.000000 0.444865 0.750000 Ba\n0.500000 0.055135 0.250000 Ba\n0.000000 0.555135 0.250000 Ba\n0.500000 0.944865 0.750000 Ba\n0.000000 0.937246 0.750000 Hf\n0.500000 0.562754 0.250000 Hf\n0.000000 0.062754 0.250000 Hf\n0.500000 0.437246 0.750000 Hf\n0.129538 0.763395 0.782013 N\n0.370462 0.736605 0.282013 N\n0.629538 0.736605 0.217987 N\n0.870462 0.763395 0.717987 N\n0.870462 0.236605 0.217987 N\n0.629538 0.263395 0.717987 N\n0.370462 0.263395 0.782013 N\n0.129538 0.236605 0.282013 N\n0.165376 0.528408 0.514394 N\n0.334624 0.971592 0.014394 N\n0.665376 0.971592 0.485606 N\n0.834624 0.528408 0.985606 N\n0.834624 0.471592 0.485606 N\n0.665376 0.028408 0.985606 N\n0.334624 0.028408 0.514394 N\n0.165376 0.471592 0.014394 N\n0.476343 0.608966 0.640876 N\n0.023657 0.891034 0.140876 N\n0.976343 0.891034 0.359124 N\n0.523657 0.608966 0.859124 N\n0.523657 0.391034 0.359124 N\n0.976343 0.108966 0.859124 N\n0.023657 0.108966 0.640876 N\n0.476343 0.391034 0.140876 N\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Ba",
"Hf",
"N"
],
"chemical_system": "Ba-Hf-N",
"density": 5.969396025337637,
"density_atomic": 0.041123689169827664,
"volume": 1361.7455323314487,
"volume_molar": 14.643970133930562,
"formula_full": "Ba28 Hf4 N24",
"formula_reduced": "Ba7HfN6",
"formula_anonymous": "AB6C7",
"energy": -337.83550249,
"energy_per_atom": -6.032776830178571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -329.17150249,
"band_gap": 1.0038,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1019198,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:08.313000Z",
"spacegroup": 60
},
{
"id": "mp-25773",
"created_at": "2022-09-04T14:46:35.666577Z",
"structure_string": "Mn16 Cl6 O20\n1.0\n-4.765313 4.765313 6.562862\n4.765313 -4.765313 6.562862\n4.765313 4.765313 -6.562862\nMn Cl O\n16 6 20\ndirect\n0.500000 0.500000 0.000000 Mn\n0.000000 0.000000 0.000000 Mn\n0.750000 0.250000 0.500000 Mn\n0.250000 0.750000 0.500000 Mn\n0.000000 0.649622 0.649622 Mn\n0.649622 0.000000 0.649622 Mn\n0.350378 0.000000 0.350378 Mn\n0.000000 0.350378 0.350378 Mn\n0.998819 0.998819 0.350558 Mn\n0.648261 0.648261 0.649442 Mn\n0.001181 0.001181 0.649442 Mn\n0.648261 0.998819 0.000000 Mn\n0.998819 0.648261 0.000000 Mn\n0.001181 0.351739 0.000000 Mn\n0.351739 0.001181 0.000000 Mn\n0.351739 0.351739 0.350558 Mn\n0.303585 0.303585 0.000000 Cl\n0.696778 0.696778 0.393556 Cl\n0.696778 0.303222 0.000000 Cl\n0.303222 0.696778 0.000000 Cl\n0.303222 0.303222 0.606444 Cl\n0.696415 0.696415 0.000000 Cl\n0.100010 0.900243 0.199767 O\n0.700476 0.900243 0.800233 O\n0.099757 0.899990 0.800233 O\n0.900243 0.100010 0.199767 O\n0.900243 0.700476 0.800233 O\n0.899990 0.099757 0.800233 O\n0.299524 0.099757 0.199767 O\n0.099757 0.299524 0.199767 O\n0.401898 0.901898 0.500000 O\n0.901898 0.401898 0.500000 O\n0.598102 0.098102 0.500000 O\n0.098102 0.598102 0.500000 O\n0.594752 0.094752 0.189503 O\n0.905248 0.094752 0.500000 O\n0.594752 0.405248 0.500000 O\n0.094752 0.594752 0.189503 O\n0.094752 0.905248 0.500000 O\n0.405248 0.594752 0.500000 O\n0.905248 0.405248 0.810497 O\n0.405248 0.905248 0.810497 O\n",
"nsites": 42,
"nelements": 3,
"elements": [
"Mn",
"Cl",
"O"
],
"chemical_system": "Cl-Mn-O",
"density": 3.9324201579758546,
"density_atomic": 0.07045521807217445,
"volume": 596.1233411693528,
"volume_molar": 8.54747302581749,
"formula_full": "Mn16 Cl6 O20",
"formula_reduced": "Mn8Cl3O10",
"formula_anonymous": "A3B8C10",
"energy": -337.83570510000004,
"energy_per_atom": -8.043707264285715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -293.7237051,
"band_gap": 0.4544999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 66.0007727,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:37.998000Z",
"spacegroup": 139
},
{
"id": "mp-557747",
"created_at": "2022-09-04T14:43:07.750350Z",
"structure_string": "K8 Sr4 P8 O28\n1.0\n5.796515 0.000000 0.000000\n0.000000 9.287722 0.000000\n0.000000 4.080019 14.378398\nK Sr P O\n8 4 8 28\ndirect\n0.738209 0.534298 0.163681 K\n0.266387 0.031817 0.386505 K\n0.733613 0.968183 0.613495 K\n0.238209 0.465702 0.336319 K\n0.261791 0.465702 0.836319 K\n0.766387 0.968183 0.113495 K\n0.233613 0.031817 0.886505 K\n0.761791 0.534298 0.663681 K\n0.273689 0.263217 0.132490 Sr\n0.226311 0.263217 0.632490 Sr\n0.773689 0.736783 0.367510 Sr\n0.726311 0.736783 0.867510 Sr\n0.800061 0.308786 0.965645 P\n0.731164 0.181075 0.806183 P\n0.699939 0.308786 0.465645 P\n0.231164 0.818925 0.693817 P\n0.768836 0.181075 0.306183 P\n0.300061 0.691214 0.534355 P\n0.268836 0.818925 0.193817 P\n0.199939 0.691214 0.034355 P\n0.519463 0.265649 0.756941 O\n0.019463 0.734351 0.743059 O\n0.554805 0.734237 0.513038 O\n0.728257 0.013908 0.812810 O\n0.271743 0.986092 0.187190 O\n0.445195 0.265763 0.486962 O\n0.961028 0.258033 0.771755 O\n0.155411 0.717134 0.445825 O\n0.228257 0.986092 0.687190 O\n0.480537 0.734351 0.243059 O\n0.038972 0.741967 0.228245 O\n0.844589 0.282866 0.554175 O\n0.234544 0.538712 0.104688 O\n0.461028 0.741967 0.728245 O\n0.945195 0.734237 0.013038 O\n0.655411 0.282866 0.054175 O\n0.344589 0.717134 0.945825 O\n0.734544 0.461288 0.395312 O\n0.538972 0.258033 0.271755 O\n0.054805 0.265763 0.986962 O\n0.771743 0.013908 0.312810 O\n0.765456 0.461288 0.895312 O\n0.980537 0.265649 0.256941 O\n0.699550 0.180535 0.917023 O\n0.265456 0.538712 0.604688 O\n0.300450 0.819465 0.082977 O\n0.199550 0.819465 0.582977 O\n0.800450 0.180535 0.417023 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"K",
"Sr",
"P",
"O"
],
"chemical_system": "K-O-P-Sr",
"density": 2.9153759516709443,
"density_atomic": 0.06200897674564577,
"volume": 774.0814720567137,
"volume_molar": 9.711724134236535,
"formula_full": "K8 Sr4 P8 O28",
"formula_reduced": "K2SrP2O7",
"formula_anonymous": "AB2C2D7",
"energy": -337.84130751,
"energy_per_atom": -7.038360573125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -318.60530751,
"band_gap": 4.7677,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0027965,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:04.108000Z",
"spacegroup": 14
},
{
"id": "mp-745113",
"created_at": "2022-09-04T14:40:22.867420Z",
"structure_string": "Co6 C18 Se2 O18\n1.0\n8.075711 0.000000 0.000000\n-3.222018 -8.210132 0.000000\n-2.080004 0.121970 -11.384832\nCo C Se O\n6 18 2 18\ndirect\n0.955697 0.728690 0.691639 Co\n0.044303 0.271310 0.308361 Co\n0.852213 0.937572 0.790096 Co\n0.147787 0.062428 0.209904 Co\n0.635810 0.622556 0.764793 Co\n0.364190 0.377444 0.235207 Co\n0.871208 0.766597 0.545578 C\n0.128792 0.233403 0.454422 C\n0.507935 0.641924 0.627612 C\n0.492065 0.358076 0.372388 C\n0.755263 0.001344 0.655016 C\n0.244737 0.998656 0.344984 C\n0.187997 0.857485 0.707022 C\n0.812003 0.142515 0.292978 C\n0.969858 0.535133 0.673155 C\n0.030142 0.464867 0.326845 C\n0.608959 0.412043 0.760191 C\n0.391041 0.587957 0.239809 C\n0.487606 0.625455 0.861691 C\n0.512394 0.374545 0.138309 C\n0.736159 0.988256 0.890816 C\n0.263841 0.011744 0.109184 C\n0.068207 0.098413 0.817074 C\n0.931793 0.901587 0.182926 C\n0.913105 0.721457 0.882926 Se\n0.086895 0.278543 0.117074 Se\n0.819084 0.789599 0.448387 O\n0.180916 0.210401 0.551613 O\n0.416351 0.646685 0.538744 O\n0.583649 0.353315 0.461256 O\n0.696836 0.048737 0.567594 O\n0.303164 0.951263 0.432406 O\n0.341137 0.932579 0.715736 O\n0.658863 0.067421 0.284264 O\n0.990194 0.414190 0.659468 O\n0.009806 0.585810 0.340532 O\n0.592889 0.276246 0.758717 O\n0.407111 0.723754 0.241283 O\n0.387605 0.620310 0.923716 O\n0.612395 0.379690 0.076284 O\n0.665886 0.026165 0.956987 O\n0.334114 0.973835 0.043013 O\n0.204568 0.207166 0.836924 O\n0.795432 0.792834 0.163076 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Co",
"C",
"Se",
"O"
],
"chemical_system": "C-Co-O-Se",
"density": 2.2343820302785473,
"density_atomic": 0.05829014582062365,
"volume": 754.8445690185999,
"volume_molar": 10.331318742162601,
"formula_full": "Co6 C18 Se2 O18",
"formula_reduced": "Co3C9SeO9",
"formula_anonymous": "AB3C9D9",
"energy": -337.84214117,
"energy_per_atom": -7.678230481136364,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -314.70414117,
"band_gap": 1.0421,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 1.9969769,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:55.627000Z",
"spacegroup": 2
},
{
"id": "mp-1044037",
"created_at": "2022-09-04T14:46:53.971221Z",
"structure_string": "Zn2 Fe6 P8 O28\n1.0\n7.760168 0.000000 0.000000\n0.000000 7.260404 0.000000\n0.000000 3.386014 8.977955\nZn Fe P O\n2 6 8 28\ndirect\n0.000000 0.500000 0.000000 Zn\n0.500000 0.500000 0.500000 Zn\n0.130434 0.814659 0.514325 Fe\n0.630434 0.185341 0.985675 Fe\n0.869566 0.185341 0.485675 Fe\n0.369566 0.814659 0.014325 Fe\n0.000000 0.000000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.931633 0.421016 0.706921 P\n0.431633 0.578984 0.793079 P\n0.068367 0.578984 0.293079 P\n0.568367 0.421016 0.206921 P\n0.205934 0.136292 0.688902 P\n0.705934 0.863708 0.811098 P\n0.794066 0.863708 0.311098 P\n0.294066 0.136292 0.188902 P\n0.378958 0.193451 0.607329 O\n0.878958 0.806549 0.892671 O\n0.621042 0.806549 0.392671 O\n0.121042 0.193451 0.107329 O\n0.399791 0.684302 0.620166 O\n0.899791 0.315698 0.879834 O\n0.600209 0.315698 0.379834 O\n0.100209 0.684302 0.120166 O\n0.794747 0.367689 0.613102 O\n0.294747 0.632311 0.886898 O\n0.205253 0.632311 0.386898 O\n0.705253 0.367689 0.113102 O\n0.116584 0.342341 0.671965 O\n0.616584 0.657659 0.828035 O\n0.883416 0.657659 0.328035 O\n0.383416 0.342341 0.171965 O\n0.530876 0.636395 0.173769 O\n0.030876 0.363605 0.326231 O\n0.469124 0.363605 0.826231 O\n0.969124 0.636395 0.673769 O\n0.788753 0.973771 0.140552 O\n0.288753 0.026229 0.359448 O\n0.211247 0.026229 0.859448 O\n0.711247 0.973771 0.640552 O\n0.411730 0.031605 0.112770 O\n0.911730 0.968395 0.387230 O\n0.588270 0.968395 0.887230 O\n0.088270 0.031605 0.612770 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Zn",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-O-P-Zn",
"density": 3.8134607631284143,
"density_atomic": 0.08698479442791342,
"volume": 505.8355346975494,
"volume_molar": 6.923210889451152,
"formula_full": "Zn2 Fe6 P8 O28",
"formula_reduced": "ZnFe3(P2O7)2",
"formula_anonymous": "AB3C4D14",
"energy": -337.84231565,
"energy_per_atom": -7.678234446590909,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -305.07031565,
"band_gap": 2.1894,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 23.9999763,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:45.718000Z",
"spacegroup": 14
},
{
"id": "mp-540415",
"created_at": "2022-09-04T14:47:25.164173Z",
"structure_string": "Li4 Mn4 P8 O28\n1.0\n5.183073 0.000000 0.000000\n0.000000 8.446986 0.000000\n0.000000 6.282737 11.907237\nLi Mn P O\n4 4 8 28\ndirect\n0.260159 0.558235 0.299218 Li\n0.760159 0.441765 0.200782 Li\n0.739841 0.441765 0.700782 Li\n0.239841 0.558235 0.799218 Li\n0.261099 0.731478 0.529233 Mn\n0.738901 0.268522 0.470767 Mn\n0.761099 0.268522 0.970767 Mn\n0.238901 0.731478 0.029233 Mn\n0.763015 0.828723 0.147052 P\n0.263015 0.171277 0.352948 P\n0.713448 0.687431 0.885725 P\n0.786552 0.687431 0.385725 P\n0.236985 0.171277 0.852948 P\n0.213448 0.312569 0.614275 P\n0.286552 0.312569 0.114275 P\n0.736985 0.828723 0.647052 P\n0.775148 0.847010 0.761371 O\n0.793863 0.521420 0.871690 O\n0.293863 0.478580 0.628310 O\n0.422013 0.683610 0.908211 O\n0.231140 0.983950 0.448064 O\n0.622088 0.717901 0.466555 O\n0.054667 0.299319 0.354534 O\n0.206137 0.478580 0.128310 O\n0.377912 0.282099 0.533445 O\n0.275148 0.152990 0.738629 O\n0.731140 0.016050 0.051936 O\n0.224852 0.152990 0.238629 O\n0.967006 0.254175 0.840999 O\n0.922013 0.316390 0.591789 O\n0.122088 0.282099 0.033445 O\n0.706137 0.521420 0.371690 O\n0.877912 0.717901 0.966555 O\n0.724852 0.847010 0.261371 O\n0.445333 0.299319 0.854534 O\n0.032994 0.745825 0.159001 O\n0.554667 0.700681 0.145466 O\n0.532994 0.254175 0.340999 O\n0.577987 0.316390 0.091789 O\n0.945333 0.700681 0.645466 O\n0.467006 0.745825 0.659001 O\n0.077987 0.683610 0.408211 O\n0.268860 0.983950 0.948064 O\n0.768860 0.016050 0.551936 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Li",
"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 3.0046506833484714,
"density_atomic": 0.08440196905836572,
"volume": 521.3148519031953,
"volume_molar": 7.135071405544537,
"formula_full": "Li4 Mn4 P8 O28",
"formula_reduced": "LiMnP2O7",
"formula_anonymous": "ABC2D7",
"energy": -337.85109815000004,
"energy_per_atom": -7.678434048863637,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -311.94309815,
"band_gap": 0.9723000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.9995782,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:04.117000Z",
"spacegroup": 14
},
{
"id": "mp-20274",
"created_at": "2022-09-04T14:46:27.482338Z",
"structure_string": "Co8 P8 O28\n1.0\n8.442406 0.000000 0.000000\n0.000000 7.078025 0.000000\n0.000000 3.588716 8.378193\nCo P O\n8 8 28\ndirect\n0.937313 0.303358 0.316985 Co\n0.437313 0.696642 0.183015 Co\n0.062687 0.696642 0.683015 Co\n0.562687 0.303358 0.816985 Co\n0.426237 0.768486 0.608663 Co\n0.926237 0.231514 0.891337 Co\n0.573763 0.231514 0.391337 Co\n0.073763 0.768486 0.108663 Co\n0.275545 0.467012 0.967390 P\n0.775545 0.532988 0.532610 P\n0.724455 0.532988 0.032610 P\n0.224455 0.467012 0.467390 P\n0.267944 0.063954 0.257658 P\n0.767944 0.936046 0.242342 P\n0.732056 0.936046 0.742342 P\n0.232056 0.063954 0.757658 P\n0.112727 0.444450 0.898873 O\n0.612727 0.555550 0.601127 O\n0.887273 0.555550 0.101127 O\n0.387273 0.444450 0.398873 O\n0.409373 0.517278 0.843539 O\n0.909373 0.482722 0.656461 O\n0.590627 0.482722 0.156461 O\n0.090627 0.517278 0.343539 O\n0.110979 0.119247 0.309187 O\n0.610979 0.880753 0.190813 O\n0.889021 0.880753 0.690813 O\n0.389021 0.119247 0.809187 O\n0.402122 0.026287 0.380558 O\n0.902122 0.973713 0.119442 O\n0.597878 0.973713 0.619442 O\n0.097878 0.026287 0.880558 O\n0.169598 0.251387 0.599476 O\n0.669598 0.748613 0.900524 O\n0.830402 0.748613 0.400524 O\n0.330402 0.251387 0.099476 O\n0.233415 0.622465 0.547599 O\n0.733415 0.377535 0.952401 O\n0.766585 0.377535 0.452401 O\n0.266585 0.622465 0.047599 O\n0.242183 0.883360 0.703377 O\n0.742183 0.116640 0.796623 O\n0.757817 0.116640 0.296623 O\n0.257817 0.883360 0.203377 O\n",
"nsites": 44,
"nelements": 3,
"elements": [
"Co",
"P",
"O"
],
"chemical_system": "Co-O-P",
"density": 3.8715078764099946,
"density_atomic": 0.08788686840141118,
"volume": 500.64362060366125,
"volume_molar": 6.852150804252919,
"formula_full": "Co8 P8 O28",
"formula_reduced": "Co2P2O7",
"formula_anonymous": "A2B2C7",
"energy": -337.86985398,
"energy_per_atom": -7.678860317727273,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -305.52985398,
"band_gap": 2.2685,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.0000001,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:36.104000Z",
"spacegroup": 14
},
{
"id": "mp-770693",
"created_at": "2022-09-04T14:48:19.012373Z",
"structure_string": "Li12 Mn4 Al8 O24\n1.0\n10.331383 0.000000 0.000000\n0.000000 5.923414 0.000000\n0.000000 5.876023 7.984749\nLi Mn Al O\n12 4 8 24\ndirect\n0.501646 0.213945 0.134681 Li\n0.848333 0.188584 0.125166 Li\n0.495856 0.738715 0.617511 Li\n0.348333 0.811416 0.374834 Li\n0.995856 0.261285 0.882489 Li\n0.001646 0.786055 0.365319 Li\n0.998354 0.213945 0.634681 Li\n0.004144 0.738715 0.117511 Li\n0.651667 0.188584 0.625166 Li\n0.504144 0.261285 0.382489 Li\n0.151667 0.811416 0.874834 Li\n0.498354 0.786055 0.865319 Li\n0.165618 0.710055 0.626567 Mn\n0.665618 0.289945 0.873433 Mn\n0.334382 0.710055 0.126567 Mn\n0.834382 0.289945 0.373433 Mn\n0.165263 0.216679 0.116248 Al\n0.841891 0.701934 0.625765 Al\n0.665263 0.783321 0.383752 Al\n0.341891 0.298066 0.874235 Al\n0.658109 0.701934 0.125765 Al\n0.334737 0.216679 0.616248 Al\n0.158109 0.298066 0.374235 Al\n0.834737 0.783321 0.883752 Al\n0.170773 0.977746 0.385596 O\n0.828783 0.498810 0.863115 O\n0.520742 0.936356 0.377272 O\n0.495999 0.436053 0.872342 O\n0.190414 0.469966 0.868631 O\n0.819332 0.929464 0.385998 O\n0.319332 0.070536 0.114002 O\n0.690414 0.530034 0.631369 O\n0.995999 0.563947 0.627658 O\n0.020742 0.063644 0.122728 O\n0.670773 0.022254 0.114404 O\n0.328783 0.501190 0.636885 O\n0.671217 0.498810 0.363115 O\n0.329227 0.977746 0.885596 O\n0.979258 0.936356 0.877272 O\n0.004001 0.436053 0.372342 O\n0.309586 0.469966 0.368631 O\n0.680668 0.929464 0.885998 O\n0.180668 0.070536 0.614002 O\n0.809586 0.530034 0.131369 O\n0.504001 0.563947 0.127658 O\n0.479258 0.063644 0.622728 O\n0.171217 0.501190 0.136885 O\n0.829227 0.022254 0.614404 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Al",
"O"
],
"chemical_system": "Al-Li-Mn-O",
"density": 3.068232862676898,
"density_atomic": 0.09823119321075219,
"volume": 488.64315327023854,
"volume_molar": 6.130578855007564,
"formula_full": "Li12 Mn4 Al8 O24",
"formula_reduced": "Li3MnAl2O6",
"formula_anonymous": "AB2C3D6",
"energy": -337.88779659000005,
"energy_per_atom": -7.039329095625001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -314.72779659,
"band_gap": 1.2006,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0009256,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:32.351000Z",
"spacegroup": 14
}
]
}