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=-spacegroup&page=10232",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-spacegroup&page=10230",
"results": [
{
"id": "mp-1173762",
"created_at": "2022-09-04T14:40:23.256355Z",
"structure_string": "Na12 V8 P8 O40 F4\n1.0\n5.692642 -0.085331 -3.096188\n-1.584591 5.468203 -3.095081\n0.455767 0.602780 28.005924\nNa V P O F\n12 8 8 40 4\ndirect\n0.257149 0.284129 0.749163 Na\n0.256431 0.281475 0.499093 Na\n0.738683 0.263304 0.750198 Na\n0.718922 0.742411 0.751064 Na\n0.256800 0.283974 0.248976 Na\n0.738463 0.261604 0.500000 Na\n0.718687 0.743650 0.500951 Na\n0.220114 0.501714 0.000003 Na\n0.737873 0.262489 0.249800 Na\n0.718726 0.742109 0.250860 Na\n0.713962 0.251195 0.999730 Na\n0.716057 0.750636 0.000890 Na\n0.203545 0.195549 0.849488 V\n0.205958 0.195401 0.600386 V\n0.812238 0.799875 0.901215 V\n0.206000 0.195632 0.350458 V\n0.804493 0.794113 0.649565 V\n0.206480 0.194342 0.098570 V\n0.804672 0.794141 0.399611 V\n0.805810 0.797908 0.150505 V\n0.248770 0.749539 0.874857 P\n0.248747 0.751529 0.625071 P\n0.745956 0.250619 0.874573 P\n0.248721 0.751451 0.375051 P\n0.747109 0.252689 0.624950 P\n0.249176 0.751139 0.125456 P\n0.747032 0.252687 0.374928 P\n0.747910 0.251820 0.125053 P\n0.149272 0.832236 0.919289 O\n0.161759 0.469296 0.829785 O\n0.157359 0.854859 0.831322 O\n0.367776 0.355325 0.928477 O\n0.528744 0.834839 0.917998 O\n0.148373 0.842872 0.669583 O\n0.468655 0.170083 0.830097 O\n0.162460 0.471219 0.581497 O\n0.157193 0.851727 0.580467 O\n0.370690 0.341267 0.679113 O\n0.660979 0.631212 0.822304 O\n0.833541 0.145356 0.918249 O\n0.842952 0.529481 0.921156 O\n0.528889 0.837537 0.668530 O\n0.853461 0.164731 0.831431 O\n0.148469 0.842885 0.419590 O\n0.468908 0.166081 0.579940 O\n0.162488 0.471176 0.331535 O\n0.157210 0.851643 0.330453 O\n0.370585 0.341062 0.429137 O\n0.658828 0.629472 0.570856 O\n0.833264 0.143857 0.667851 O\n0.834014 0.531013 0.670030 O\n0.528870 0.837532 0.418526 O\n0.855843 0.166606 0.582050 O\n0.147208 0.846204 0.169363 O\n0.468805 0.166076 0.329945 O\n0.161637 0.471487 0.081184 O\n0.161724 0.845780 0.079349 O\n0.366705 0.336721 0.177447 O\n0.658920 0.629656 0.320856 O\n0.833343 0.144018 0.417885 O\n0.833902 0.531030 0.420001 O\n0.529114 0.838890 0.169289 O\n0.855856 0.166581 0.332057 O\n0.470865 0.157627 0.080121 O\n0.656598 0.645406 0.071548 O\n0.831542 0.531042 0.169287 O\n0.839463 0.148833 0.169490 O\n0.857751 0.166363 0.082518 O\n0.990833 0.008065 0.749941 F\n0.991129 0.008807 0.499973 F\n0.990883 0.008184 0.250017 F\n0.984958 0.000540 0.999998 F\n",
"nsites": 72,
"nelements": 5,
"elements": [
"Na",
"V",
"P",
"O",
"F"
],
"chemical_system": "F-Na-O-P-V",
"density": 3.075281164040003,
"density_atomic": 0.08095246597315746,
"volume": 889.410830596242,
"volume_molar": 7.439107243498729,
"formula_full": "Na12 V8 P8 O40 F4",
"formula_reduced": "Na3V2P2O10F",
"formula_anonymous": "AB2C2D3E10",
"energy": -529.36041792,
"energy_per_atom": -7.352228026666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -486.43241792,
"band_gap": 2.1311,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9997893,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:02.823000Z",
"spacegroup": 6
},
{
"id": "mp-1224344",
"created_at": "2022-09-04T14:40:23.706407Z",
"structure_string": "In3 Bi9 Te12\n1.0\n4.467822 0.000000 0.000000\n0.000000 7.699509 0.000000\n0.000000 0.228571 24.282657\nIn Bi Te\n3 9 12\ndirect\n0.500000 0.999468 0.121528 In\n0.000000 0.500377 0.121231 In\n0.500000 0.000780 0.878095 In\n0.000000 0.500762 0.876370 Bi\n0.500000 0.665952 0.534827 Bi\n0.000000 0.166407 0.534829 Bi\n0.000000 0.834546 0.464953 Bi\n0.500000 0.333502 0.464590 Bi\n0.500000 0.666732 0.289436 Bi\n0.000000 0.166717 0.289082 Bi\n0.000000 0.833212 0.709849 Bi\n0.500000 0.333795 0.710267 Bi\n0.500000 0.671881 0.791858 Te\n0.000000 0.158601 0.794091 Te\n0.000000 0.833807 0.205238 Te\n0.500000 0.333486 0.205132 Te\n0.500000 0.668249 0.061513 Te\n0.000000 0.166656 0.062096 Te\n0.000000 0.839257 0.941438 Te\n0.500000 0.327420 0.944393 Te\n0.500000 0.998444 0.361868 Te\n0.000000 0.498205 0.362103 Te\n0.500000 0.000933 0.637435 Te\n0.000000 0.500811 0.637778 Te\n",
"nsites": 24,
"nelements": 3,
"elements": [
"In",
"Bi",
"Te"
],
"chemical_system": "Bi-In-Te",
"density": 7.46749262410452,
"density_atomic": 0.028731357304828307,
"volume": 835.3242676762367,
"volume_molar": 20.96016800079256,
"formula_full": "In3 Bi9 Te12",
"formula_reduced": "InBi3Te4",
"formula_anonymous": "AB3C4",
"energy": -90.59419778,
"energy_per_atom": -3.7747582408333336,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -85.53019778,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010976,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:49.219000Z",
"spacegroup": 6
},
{
"id": "mp-1176456",
"created_at": "2022-09-04T14:40:24.041962Z",
"structure_string": "Mn4 Fe4 Co4 P12 O48\n1.0\n5.939364 0.000000 0.000000\n0.000000 9.905906 0.000000\n0.000000 0.030758 14.602701\nMn Fe Co P O\n4 4 4 12 48\ndirect\n0.500000 0.780026 0.147430 Mn\n0.500000 0.784645 0.812466 Mn\n0.000000 0.718581 0.647792 Mn\n0.500000 0.283659 0.021374 Mn\n0.500000 0.773974 0.488027 Fe\n0.000000 0.725166 0.987649 Fe\n0.000000 0.722913 0.321590 Fe\n0.500000 0.275983 0.346199 Fe\n0.500000 0.278546 0.683501 Co\n0.000000 0.217014 0.850352 Co\n0.000000 0.222196 0.516469 Co\n0.000000 0.223115 0.182912 Co\n0.000000 0.903734 0.804418 P\n0.000000 0.902551 0.472893 P\n0.000000 0.905239 0.139172 P\n0.500000 0.598476 0.306087 P\n0.500000 0.599778 0.973836 P\n0.500000 0.596224 0.639666 P\n0.000000 0.402362 0.028318 P\n0.000000 0.401083 0.362668 P\n0.000000 0.402536 0.692689 P\n0.500000 0.096937 0.191819 P\n0.500000 0.098019 0.527894 P\n0.500000 0.097313 0.857382 P\n0.500000 0.946373 0.215319 O\n0.500000 0.947955 0.551301 O\n0.500000 0.946557 0.884271 O\n0.000000 0.881955 0.577640 O\n0.000000 0.883407 0.908383 O\n0.000000 0.882694 0.242336 O\n0.201628 0.828694 0.756809 O\n0.798372 0.828694 0.756809 O\n0.199741 0.829354 0.089378 O\n0.800259 0.829354 0.089378 O\n0.201697 0.827298 0.425224 O\n0.798303 0.827298 0.425224 O\n0.704806 0.670464 0.927364 O\n0.295194 0.670464 0.927364 O\n0.704751 0.671556 0.259651 O\n0.295249 0.671556 0.259651 O\n0.699462 0.671818 0.590070 O\n0.300538 0.671818 0.590070 O\n0.500000 0.617604 0.410226 O\n0.500000 0.618287 0.743745 O\n0.500000 0.616890 0.079315 O\n0.000000 0.552042 0.052851 O\n0.000000 0.550941 0.386742 O\n0.000000 0.553686 0.718123 O\n0.500000 0.446845 0.953117 O\n0.500000 0.446876 0.283494 O\n0.500000 0.446590 0.615813 O\n0.000000 0.382887 0.257936 O\n0.000000 0.386710 0.588517 O\n0.000000 0.381618 0.924699 O\n0.199570 0.326393 0.078485 O\n0.800430 0.326393 0.078485 O\n0.202392 0.325398 0.409937 O\n0.797608 0.325398 0.409937 O\n0.203957 0.328145 0.740715 O\n0.796043 0.328145 0.740715 O\n0.703775 0.173551 0.575276 O\n0.296225 0.173551 0.575276 O\n0.702125 0.171713 0.240271 O\n0.297875 0.171713 0.240271 O\n0.704797 0.171355 0.904223 O\n0.295203 0.171355 0.904223 O\n0.500000 0.117934 0.423881 O\n0.500000 0.112685 0.752918 O\n0.500000 0.116631 0.087474 O\n0.000000 0.053971 0.778256 O\n0.000000 0.055253 0.113836 O\n0.000000 0.052931 0.449655 O\n",
"nsites": 72,
"nelements": 5,
"elements": [
"Mn",
"Fe",
"Co",
"P",
"O"
],
"chemical_system": "Co-Fe-Mn-O-P",
"density": 3.5147962390784953,
"density_atomic": 0.08380407923596207,
"volume": 859.1467224080341,
"volume_molar": 7.185975688658094,
"formula_full": "Mn4 Fe4 Co4 P12 O48",
"formula_reduced": "MnFeCo(PO4)3",
"formula_anonymous": "ABCD3E12",
"energy": -564.11661337,
"energy_per_atom": -7.834952963472222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -508.89261337,
"band_gap": 0.0032999999999998,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 52.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:51.310000Z",
"spacegroup": 6
},
{
"id": "mp-1233011",
"created_at": "2022-09-04T14:40:24.029338Z",
"structure_string": "Sr2 Li1 H8 O6\n1.0\n3.994392 0.003507 -0.003217\n0.004775 5.858132 -0.295746\n-0.008363 -0.362321 8.855855\nSr Li H O\n2 1 8 6\ndirect\n0.001652 0.679501 0.679957 Sr\n0.997793 0.229034 0.089633 Sr\n0.498079 0.398601 0.356791 Li\n0.203877 0.161323 0.756443 H\n0.800193 0.161304 0.756094 H\n0.803948 0.898066 0.372310 H\n0.195199 0.898726 0.372358 H\n0.501307 0.005001 0.574902 H\n0.498262 0.946845 0.200942 H\n0.502363 0.326870 0.612233 H\n0.496249 0.607021 0.101307 H\n0.001768 0.251110 0.802809 O\n0.000160 0.816785 0.414169 O\n0.501962 0.999440 0.684947 O\n0.498275 0.061775 0.289833 O\n0.501645 0.474691 0.569360 O\n0.497268 0.458908 0.145117 O\n",
"nsites": 17,
"nelements": 4,
"elements": [
"Sr",
"Li",
"H",
"O"
],
"chemical_system": "H-Li-O-Sr",
"density": 2.298471130706248,
"density_atomic": 0.0822066892720221,
"volume": 206.795823436545,
"volume_molar": 7.325609160676358,
"formula_full": "Sr2 Li1 H8 O6",
"formula_reduced": "Sr2Li(H4O3)2",
"formula_anonymous": "AB2C6D8",
"energy": -89.99384104,
"energy_per_atom": -5.293755355294118,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -85.87184104000002,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.82e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:54.738000Z",
"spacegroup": 6
},
{
"id": "mp-1234586",
"created_at": "2022-09-04T14:40:24.761015Z",
"structure_string": "Mg1 As4 P4 O16\n1.0\n5.070077 0.000000 0.000000\n0.000000 8.677735 0.644960\n0.000000 0.653288 8.637254\nMg As P O\n1 4 4 16\ndirect\n0.750000 0.498830 0.780621 Mg\n0.250000 0.694778 0.698535 As\n0.750000 0.322051 0.322712 As\n0.750000 0.204868 0.825389 As\n0.250000 0.842639 0.197856 As\n0.250000 0.337329 0.608251 P\n0.750000 0.663601 0.378831 P\n0.750000 0.803870 0.857124 P\n0.250000 0.196855 0.138750 P\n0.250000 0.401262 0.436940 O\n0.750000 0.593222 0.549844 O\n0.750000 0.847196 0.017720 O\n0.250000 0.167280 0.973354 O\n0.250000 0.478031 0.716663 O\n0.750000 0.539289 0.263919 O\n0.750000 0.907590 0.704557 O\n0.250000 0.037622 0.260816 O\n0.999802 0.292182 0.172996 O\n0.509802 0.671328 0.852275 O\n0.997385 0.770867 0.346574 O\n0.497921 0.239133 0.655071 O\n0.990198 0.671328 0.852275 O\n0.500198 0.292182 0.172996 O\n0.002079 0.239133 0.655071 O\n0.502615 0.770867 0.346574 O\n",
"nsites": 25,
"nelements": 4,
"elements": [
"Mg",
"As",
"P",
"O"
],
"chemical_system": "As-Mg-O-P",
"density": 3.093124781185576,
"density_atomic": 0.06615941723295932,
"volume": 377.87515437100154,
"volume_molar": 9.102469477315601,
"formula_full": "Mg1 As4 P4 O16",
"formula_reduced": "MgAs4(PO4)4",
"formula_anonymous": "AB4C4D16",
"energy": -173.78035337999998,
"energy_per_atom": -6.951214135199999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -162.78835338,
"band_gap": 1.5010999999999997,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:05.236000Z",
"spacegroup": 6
},
{
"id": "mp-1175108",
"created_at": "2022-09-04T14:40:25.184004Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n2.887340 0.000000 0.000000\n0.000000 5.176170 0.000000\n0.000000 0.162317 14.470102\nLi Mn Co O\n7 2 3 12\ndirect\n0.500000 0.495583 0.004854 Li\n0.000000 0.340888 0.836538 Li\n0.500000 0.173033 0.674230 Li\n0.000000 0.999420 0.495582 Li\n0.000000 0.650343 0.166187 Li\n0.500000 0.832284 0.324494 Li\n0.500000 0.168764 0.165307 Li\n0.000000 0.011155 0.005286 Mn\n0.500000 0.488412 0.499149 Mn\n0.500000 0.840876 0.833426 Co\n0.000000 0.670164 0.668461 Co\n0.000000 0.312806 0.319587 Co\n0.500000 0.849436 0.073448 O\n0.000000 0.697675 0.915196 O\n0.500000 0.528070 0.746739 O\n0.000000 0.336828 0.574131 O\n0.000000 0.019404 0.258023 O\n0.500000 0.200811 0.418310 O\n0.500000 0.147452 0.923678 O\n0.000000 0.002984 0.753865 O\n0.500000 0.788917 0.584524 O\n0.000000 0.642723 0.428606 O\n0.000000 0.303898 0.074802 O\n0.500000 0.498074 0.255575 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.048481362773505,
"density_atomic": 0.11097705364611292,
"volume": 216.26092251946017,
"volume_molar": 5.42647381791518,
"formula_full": "Li7 Mn2 Co3 O12",
"formula_reduced": "Li7Mn2(CoO4)3",
"formula_anonymous": "A2B3C7D12",
"energy": -157.09079635,
"energy_per_atom": -6.545449847916667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -140.59679635,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0125205,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:54.922000Z",
"spacegroup": 6
},
{
"id": "mp-1177267",
"created_at": "2022-09-04T14:40:25.814848Z",
"structure_string": "Li4 V3 Cu1 P4 O16\n1.0\n6.089920 0.000000 0.000000\n0.000000 4.756036 0.000000\n0.000000 0.068949 10.413230\nLi V Cu P O\n4 3 1 4 16\ndirect\n0.243397 0.002045 0.004161 Li\n0.756603 0.002045 0.004161 Li\n0.753602 0.500353 0.497632 Li\n0.246398 0.500353 0.497632 Li\n0.000000 0.484970 0.777164 V\n0.500000 0.516540 0.222011 V\n0.500000 0.982684 0.725099 V\n0.000000 0.040821 0.285832 Cu\n0.500000 0.087416 0.404119 P\n0.500000 0.413784 0.908874 P\n0.000000 0.578127 0.094010 P\n0.000000 0.916054 0.591728 P\n0.500000 0.204083 0.542631 O\n0.301484 0.230624 0.331766 O\n0.698516 0.230624 0.331766 O\n0.000000 0.238351 0.596818 O\n0.000000 0.255226 0.094512 O\n0.297586 0.276819 0.839170 O\n0.702414 0.276819 0.839170 O\n0.500000 0.291165 0.047980 O\n0.000000 0.711245 0.956909 O\n0.791095 0.703025 0.162378 O\n0.208905 0.703025 0.162378 O\n0.500000 0.735522 0.904759 O\n0.500000 0.764918 0.398756 O\n0.797047 0.778188 0.662408 O\n0.202953 0.778188 0.662408 O\n0.000000 0.796991 0.453771 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
"Li",
"V",
"Cu",
"P",
"O"
],
"chemical_system": "Cu-Li-O-P-V",
"density": 3.43562210765525,
"density_atomic": 0.09283587810133544,
"volume": 301.6075311900047,
"volume_molar": 6.486867882508208,
"formula_full": "Li4 V3 Cu1 P4 O16",
"formula_reduced": "Li4V3Cu(PO4)4",
"formula_anonymous": "AB3C4D4E16",
"energy": -210.8750272,
"energy_per_atom": -7.531250971428571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -194.7830272,
"band_gap": 0.1306000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9997482,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:46.306000Z",
"spacegroup": 6
},
{
"id": "mp-1235272",
"created_at": "2022-09-04T14:40:26.269778Z",
"structure_string": "Li1 Nd4 Rh4 O12\n1.0\n5.723492 -0.168220 0.000000\n-0.189188 5.957510 0.000000\n0.000000 0.000000 7.746580\nLi Nd Rh O\n1 4 4 12\ndirect\n0.693055 0.087320 0.250000 Li\n0.483261 0.574374 0.750000 Nd\n0.034753 0.892723 0.250000 Nd\n0.023895 0.075128 0.750000 Nd\n0.495401 0.465098 0.250000 Nd\n0.496122 0.004629 0.510151 Rh\n0.992399 0.493366 0.504121 Rh\n0.992399 0.493366 0.995879 Rh\n0.496122 0.004629 0.989849 Rh\n0.819617 0.181776 0.449578 O\n0.305639 0.307765 0.555114 O\n0.690866 0.704357 0.052029 O\n0.178757 0.807852 0.946943 O\n0.178757 0.807852 0.553057 O\n0.690866 0.704357 0.447971 O\n0.305639 0.307765 0.944886 O\n0.819617 0.181776 0.050422 O\n0.390964 0.067900 0.250000 O\n0.866621 0.448240 0.750000 O\n0.112216 0.525300 0.250000 O\n0.620534 0.958176 0.750000 O\n",
"nsites": 21,
"nelements": 4,
"elements": [
"Li",
"Nd",
"Rh",
"O"
],
"chemical_system": "Li-Nd-O-Rh",
"density": 7.472416801624533,
"density_atomic": 0.07957725664603792,
"volume": 263.8944955517711,
"volume_molar": 7.567665704771236,
"formula_full": "Li1 Nd4 Rh4 O12",
"formula_reduced": "LiNd4(RhO3)4",
"formula_anonymous": "AB4C4D12",
"energy": -157.98520817,
"energy_per_atom": -7.5231051509523805,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -149.74120817,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9994739,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:50.405000Z",
"spacegroup": 6
},
{
"id": "mp-1305942",
"created_at": "2022-09-04T14:40:27.149550Z",
"structure_string": "Sr12 Nb4 Co4 O28\n1.0\n3.982204 -0.002690 -0.001450\n-0.002765 3.988196 -0.000092\n-0.016264 -0.001146 42.311245\nSr Nb Co O\n12 4 4 28\ndirect\n0.502151 0.499659 0.595035 Sr\n0.998215 0.998787 0.847148 Sr\n0.501050 0.500734 0.095878 Sr\n0.998903 0.001374 0.346022 Sr\n0.995275 0.999104 0.659232 Sr\n0.495843 0.495804 0.910772 Sr\n0.002802 0.997228 0.160007 Sr\n0.495736 0.504855 0.409410 Sr\n0.991743 0.997609 0.741111 Sr\n0.503870 0.503972 0.990859 Sr\n0.998641 0.001671 0.240474 Sr\n0.503422 0.496461 0.489498 Sr\n0.001479 0.999115 0.548292 Nb\n0.497184 0.498852 0.799125 Nb\n0.001557 0.001767 0.047745 Nb\n0.498970 0.501168 0.298360 Nb\n0.482922 0.495676 0.696304 Co\n0.999945 0.000040 0.949393 Co\n0.500104 0.499900 0.198316 Co\n0.000145 0.999788 0.447926 Co\n0.000096 0.000929 0.503236 O\n0.501090 0.499499 0.753510 O\n0.999049 0.999090 0.001826 O\n0.500079 0.499840 0.252635 O\n0.518262 0.504562 0.651377 O\n0.001307 0.001628 0.902597 O\n0.497567 0.502197 0.151084 O\n0.002336 0.996585 0.400994 O\n0.002088 0.001362 0.598381 O\n0.500350 0.499644 0.848367 O\n0.999906 0.999497 0.096623 O\n0.500132 0.500403 0.347490 O\n0.004807 0.500875 0.701849 O\n0.501236 0.000187 0.952108 O\n0.999143 0.499439 0.201623 O\n0.501819 0.999532 0.451755 O\n0.500857 0.001127 0.701602 O\n0.000101 0.501375 0.952091 O\n0.500574 0.000873 0.201604 O\n0.000312 0.498023 0.451729 O\n0.500897 0.000146 0.551404 O\n0.999547 0.500089 0.801399 O\n0.499973 0.998685 0.049793 O\n0.999484 0.500667 0.300744 O\n0.999940 0.500096 0.551377 O\n0.500978 0.999505 0.801406 O\n0.998762 0.499930 0.049769 O\n0.499354 0.000650 0.300713 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Sr",
"Nb",
"Co",
"O"
],
"chemical_system": "Co-Nb-O-Sr",
"density": 5.206106589958587,
"density_atomic": 0.07143083048442282,
"volume": 671.978747474699,
"volume_molar": 8.430730427127358,
"formula_full": "Sr12 Nb4 Co4 O28",
"formula_reduced": "Sr3NbCoO7",
"formula_anonymous": "ABC3D7",
"energy": -362.32892908,
"energy_per_atom": -7.548519355833334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -336.54092908,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.4085919,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:06.888000Z",
"spacegroup": 6
},
{
"id": "mp-1225204",
"created_at": "2022-09-04T14:40:27.162878Z",
"structure_string": "Fe6 Se8 S4\n1.0\n3.528806 0.000000 0.000000\n0.000000 7.462597 0.000000\n0.000000 1.729004 10.691952\nFe Se S\n6 8 4\ndirect\n0.500000 0.170366 0.661369 Fe\n0.500000 0.499144 0.000940 Fe\n0.500000 0.838206 0.328175 Fe\n0.000000 0.666495 0.672711 Fe\n0.000000 0.001291 0.006853 Fe\n0.000000 0.333447 0.332184 Fe\n0.500000 0.656908 0.528114 Se\n0.500000 0.989882 0.862753 Se\n0.000000 0.682553 0.050938 Se\n0.000000 0.017723 0.380258 Se\n0.000000 0.349929 0.716038 Se\n0.000000 0.315685 0.952420 Se\n0.000000 0.651099 0.281480 Se\n0.000000 0.984139 0.615344 Se\n0.500000 0.670133 0.807202 S\n0.500000 0.008666 0.139154 S\n0.500000 0.337839 0.468446 S\n0.500000 0.326495 0.195622 S\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Fe",
"Se",
"S"
],
"chemical_system": "Fe-S-Se",
"density": 6.457916271739142,
"density_atomic": 0.06392897368303947,
"volume": 281.5624741489546,
"volume_molar": 9.42004917810481,
"formula_full": "Fe6 Se8 S4",
"formula_reduced": "Fe3(Se2S)2",
"formula_anonymous": "A2B3C4",
"energy": -107.91070566,
"energy_per_atom": -5.9950392033333335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -102.12270566,
"band_gap": 0.5030000000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.42e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:00.803000Z",
"spacegroup": 6
},
{
"id": "mp-775713",
"created_at": "2022-09-04T14:40:27.166284Z",
"structure_string": "Nb1 Ni3 P4 O16\n1.0\n5.896091 0.000000 0.000000\n0.000000 4.911558 0.000000\n0.000000 0.130671 10.004984\nNb Ni P O\n1 3 4 16\ndirect\n0.500000 0.973151 0.723716 Nb\n0.000000 0.031077 0.269422 Ni\n0.000000 0.458030 0.777759 Ni\n0.500000 0.542747 0.230603 Ni\n0.500000 0.083896 0.392645 P\n0.500000 0.395693 0.912447 P\n0.000000 0.593743 0.097821 P\n0.000000 0.930406 0.590635 P\n0.500000 0.148133 0.552797 O\n0.293879 0.234794 0.330794 O\n0.706121 0.234794 0.330794 O\n0.000000 0.232907 0.615192 O\n0.000000 0.282362 0.112269 O\n0.301234 0.250049 0.831389 O\n0.698766 0.250049 0.831389 O\n0.500000 0.337088 0.057660 O\n0.000000 0.656671 0.946648 O\n0.795342 0.736427 0.168717 O\n0.204658 0.736427 0.168717 O\n0.500000 0.700857 0.872516 O\n0.500000 0.778126 0.390192 O\n0.793568 0.788047 0.673505 O\n0.206432 0.788047 0.673505 O\n0.000000 0.836478 0.448871 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Nb",
"Ni",
"P",
"O"
],
"chemical_system": "Nb-Ni-O-P",
"density": 3.7188468794616205,
"density_atomic": 0.082834525444801,
"volume": 289.7342608184922,
"volume_molar": 7.2700854235146375,
"formula_full": "Nb1 Ni3 P4 O16",
"formula_reduced": "NbNi3(PO4)4",
"formula_anonymous": "AB3C4D16",
"energy": -183.46567028,
"energy_per_atom": -7.644402928333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -164.85067028,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.0014027,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:46.717000Z",
"spacegroup": 6
},
{
"id": "mp-1100761",
"created_at": "2022-09-04T14:40:27.295558Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n2.969172 0.000000 0.000000\n0.000000 9.944397 0.000000\n0.000000 1.969056 9.861847\nLi Mn Co O\n9 2 5 16\ndirect\n0.500000 0.271675 0.861466 Li\n0.500000 0.732738 0.638860 Li\n0.500000 0.264129 0.377882 Li\n0.000000 0.260265 0.610364 Li\n0.000000 0.739186 0.384539 Li\n0.000000 0.267189 0.123005 Li\n0.500000 0.732412 0.125645 Li\n0.000000 0.736242 0.873216 Li\n0.000000 0.505217 0.750550 Li\n0.000000 0.000776 0.997407 Mn\n0.500000 0.996686 0.254513 Mn\n0.000000 0.997684 0.514447 Co\n0.000000 0.497214 0.246907 Co\n0.500000 0.502795 0.508095 Co\n0.500000 0.496567 0.986068 Co\n0.500000 0.004248 0.743413 Co\n0.500000 0.102711 0.064750 O\n0.500000 0.622345 0.829147 O\n0.500000 0.122633 0.550976 O\n0.000000 0.113179 0.824369 O\n0.000000 0.616112 0.559642 O\n0.000000 0.104526 0.303256 O\n0.500000 0.611005 0.326858 O\n0.000000 0.617033 0.077525 O\n0.500000 0.385450 0.662622 O\n0.500000 0.888747 0.428279 O\n0.500000 0.381377 0.184934 O\n0.000000 0.388026 0.427658 O\n0.000000 0.891730 0.189362 O\n0.000000 0.378216 0.939180 O\n0.500000 0.890901 0.951338 O\n0.000000 0.880986 0.683727 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.123027239272291,
"density_atomic": 0.10989499348045702,
"volume": 291.187059451354,
"volume_molar": 5.479904560957944,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -206.91268854,
"energy_per_atom": -6.466021516875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -184.39468854,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.6572038,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:46.269000Z",
"spacegroup": 6
}
]
}