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=-formula_full&page=10220",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formula_full&page=10218",
"results": [
{
"id": "mp-1153924",
"created_at": "2022-09-04T14:41:49.787683Z",
"structure_string": "Co4 Ni2 O8\n1.0\n4.042530 -0.007570 4.045644\n0.002230 4.044436 4.035815\n-0.055057 -0.074522 8.146448\nCo Ni O\n4 2 8\ndirect\n0.750000 0.750000 0.875000 Co\n0.750000 0.250000 0.375000 Co\n0.250000 0.750000 0.375000 Co\n0.250000 0.250000 0.375000 Co\n0.495421 0.497875 0.754731 Ni\n0.004579 0.002125 0.995269 Ni\n0.279837 0.281411 0.579207 O\n0.274950 0.720508 0.141619 O\n0.722276 0.275721 0.139885 O\n0.722120 0.721297 0.140759 O\n0.220163 0.218589 0.170793 O\n0.225050 0.779492 0.608381 O\n0.777724 0.224279 0.610115 O\n0.777880 0.778703 0.609241 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Co",
"Ni",
"O"
],
"chemical_system": "Co-Ni-O",
"density": 5.904282195190885,
"density_atomic": 0.10346592526191856,
"volume": 135.31024793486102,
"volume_molar": 5.820409709530232,
"formula_full": "Co4 Ni2 O8",
"formula_reduced": "Co2NiO4",
"formula_anonymous": "AB2C4",
"energy": -92.38856893,
"energy_per_atom": -6.599183495,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -75.25856893,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.0086439,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:26.857000Z",
"spacegroup": 166
},
{
"id": "mp-1304693",
"created_at": "2022-09-04T14:44:19.247242Z",
"structure_string": "Co4 Ni2 O8\n1.0\n-0.004645 4.438140 4.624661\n-3.768775 0.134697 4.495748\n3.763469 0.134785 4.488681\nCo Ni O\n4 2 8\ndirect\n0.749988 0.875011 0.625040 Co\n0.250039 0.375004 0.124943 Co\n0.750065 0.375039 0.624959 Co\n0.249950 0.375011 0.625021 Co\n0.498836 0.722731 0.277982 Ni\n0.000910 0.026982 0.972488 Ni\n0.290841 0.601965 0.841023 O\n0.209256 0.148004 0.408763 O\n0.709947 0.157507 0.397619 O\n0.278637 0.133789 0.877743 O\n0.721653 0.122706 0.867125 O\n0.789973 0.592691 0.852381 O\n0.221323 0.616240 0.372266 O\n0.778584 0.627320 0.382649 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Co",
"Ni",
"O"
],
"chemical_system": "Co-Ni-O",
"density": 5.491647457244647,
"density_atomic": 0.09623496414837432,
"volume": 145.47727142512267,
"volume_molar": 6.2577471850201025,
"formula_full": "Co4 Ni2 O8",
"formula_reduced": "Co2NiO4",
"formula_anonymous": "AB2C4",
"energy": -95.99782801,
"energy_per_atom": -6.856987715000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -78.86782801,
"band_gap": 0.5621999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0000002,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:37.704000Z",
"spacegroup": 15
},
{
"id": "mp-1096547",
"created_at": "2022-09-04T14:45:03.712328Z",
"structure_string": "Co4 Ni2 O8\n1.0\n5.055303 -2.858936 0.000000\n5.055303 2.858936 0.000000\n3.438484 0.000000 4.680431\nCo Ni O\n4 2 8\ndirect\n0.000000 0.000000 0.000000 Co\n0.000000 0.500000 0.000000 Co\n0.500000 0.000000 0.000000 Co\n0.000000 0.000000 0.500000 Co\n0.625152 0.625152 0.625152 Ni\n0.374848 0.374848 0.374848 Ni\n0.233311 0.233311 0.233311 O\n0.235388 0.791569 0.235388 O\n0.791569 0.235388 0.235388 O\n0.235388 0.235388 0.791569 O\n0.766689 0.766689 0.766689 O\n0.764612 0.208431 0.764612 O\n0.208431 0.764612 0.764612 O\n0.764612 0.764612 0.208431 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Co",
"Ni",
"O"
],
"chemical_system": "Co-Ni-O",
"density": 5.905141775913192,
"density_atomic": 0.10348098845026737,
"volume": 135.2905515270407,
"volume_molar": 5.819562462813371,
"formula_full": "Co4 Ni2 O8",
"formula_reduced": "Co2NiO4",
"formula_anonymous": "AB2C4",
"energy": -94.23443647,
"energy_per_atom": -6.731031176428572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -77.10443647,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.9931582,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:52.087000Z",
"spacegroup": 227
},
{
"id": "mp-38683",
"created_at": "2022-09-04T14:43:24.580184Z",
"structure_string": "Co4 Ni2 O8\n1.0\n-2.907412 2.911266 4.076699\n2.907412 -2.911266 4.076699\n2.907412 2.911266 -4.076699\nCo Ni O\n4 2 8\ndirect\n0.382988 0.132988 0.250000 Co\n0.000000 0.500000 0.500000 Co\n0.500000 0.500000 0.000000 Co\n0.617012 0.867012 0.750000 Co\n0.000000 0.000000 0.500000 Ni\n0.000000 0.500000 0.000000 Ni\n0.775477 0.264697 0.510779 O\n0.249837 0.275683 0.525846 O\n0.253918 0.264697 0.989221 O\n0.249837 0.723991 0.974154 O\n0.750163 0.276009 0.025846 O\n0.746082 0.735303 0.010779 O\n0.750163 0.724317 0.474154 O\n0.224523 0.735303 0.489221 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Co",
"Ni",
"O"
],
"chemical_system": "Co-Ni-O",
"density": 5.788162178195338,
"density_atomic": 0.10143105216427767,
"volume": 138.02479320953518,
"volume_molar": 5.937176664840807,
"formula_full": "Co4 Ni2 O8",
"formula_reduced": "Co2NiO4",
"formula_anonymous": "AB2C4",
"energy": -96.33075417,
"energy_per_atom": -6.880768155,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -79.20075417,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9749698,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:13.733000Z",
"spacegroup": 74
},
{
"id": "mp-1275132",
"created_at": "2022-09-04T14:44:22.210119Z",
"structure_string": "Co4 Ni2 O8\n1.0\n4.193501 0.003394 4.133800\n-0.019150 4.193107 4.163525\n0.005296 0.050372 8.266495\nCo Ni O\n4 2 8\ndirect\n0.750016 0.750013 0.874975 Co\n0.750000 0.250004 0.375001 Co\n0.250013 0.749995 0.374980 Co\n0.250000 0.250011 0.374993 Co\n0.497974 0.516317 0.747779 Ni\n0.001947 0.983605 0.002396 Ni\n0.286971 0.248177 0.586773 O\n0.288638 0.705256 0.128251 O\n0.706634 0.248590 0.140991 O\n0.737382 0.707832 0.134654 O\n0.213021 0.251815 0.163229 O\n0.211395 0.794754 0.621692 O\n0.793370 0.251451 0.608982 O\n0.762640 0.792181 0.615305 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Co",
"Ni",
"O"
],
"chemical_system": "Co-Ni-O",
"density": 5.533317209817136,
"density_atomic": 0.09696517983976853,
"volume": 144.38172571983569,
"volume_molar": 6.210621967546878,
"formula_full": "Co4 Ni2 O8",
"formula_reduced": "Co2NiO4",
"formula_anonymous": "AB2C4",
"energy": -96.06645943,
"energy_per_atom": -6.861889959285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -78.93645943,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:25.941000Z",
"spacegroup": 2
},
{
"id": "mp-753469",
"created_at": "2022-09-04T14:45:56.962582Z",
"structure_string": "Co4 Ni2 O12\n1.0\n-0.010611 -2.960505 4.817029\n-3.404444 -3.953604 -2.399323\n5.855753 -2.691403 0.004241\nCo Ni O\n4 2 12\ndirect\n0.999428 0.997569 0.998695 Co\n0.332120 0.664960 0.663635 Co\n0.499423 0.997574 0.998706 Co\n0.832105 0.664964 0.663638 Co\n0.665959 0.331229 0.331257 Ni\n0.165509 0.331194 0.331250 Ni\n0.242351 0.220096 0.023869 O\n0.742378 0.220103 0.023875 O\n0.089120 0.442429 0.638583 O\n0.589173 0.442442 0.638576 O\n0.408757 0.552684 0.353895 O\n0.908764 0.552727 0.353898 O\n0.422756 0.109675 0.308478 O\n0.922741 0.109659 0.308478 O\n0.074897 0.887647 0.688849 O\n0.574917 0.887660 0.688863 O\n0.256651 0.774905 0.973426 O\n0.756645 0.774904 0.973460 O\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Co",
"Ni",
"O"
],
"chemical_system": "Co-Ni-O",
"density": 4.588341422935864,
"density_atomic": 0.09124164129997057,
"volume": 197.27834510146855,
"volume_molar": 6.600210906116112,
"formula_full": "Co4 Ni2 O12",
"formula_reduced": "Co2NiO6",
"formula_anonymous": "AB2C6",
"energy": -116.35559715,
"energy_per_atom": -6.464199841666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -96.47759715,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0024017,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:14.199000Z",
"spacegroup": 12
},
{
"id": "mp-752759",
"created_at": "2022-09-04T14:43:04.876528Z",
"structure_string": "Co4 Ni2 O12\n1.0\n2.436203 4.233499 -0.000030\n-0.000270 0.000087 9.582485\n4.893424 0.002200 -0.000138\nCo Ni O\n4 2 12\ndirect\n0.333409 0.000000 0.333268 Co\n0.166644 0.500000 0.666715 Co\n0.833332 0.500000 0.333333 Co\n0.666673 0.000000 0.666663 Co\n0.999927 0.000000 0.000063 Ni\n0.500021 0.500000 0.999957 Ni\n0.167534 0.598003 0.999945 O\n0.332528 0.097969 0.000024 O\n0.667476 0.902018 0.000082 O\n0.832520 0.401999 0.999947 O\n0.999983 0.902019 0.332081 O\n0.167873 0.401999 0.332101 O\n0.500027 0.598002 0.332102 O\n0.667897 0.097991 0.332030 O\n0.999927 0.097970 0.667927 O\n0.332184 0.902029 0.667858 O\n0.499958 0.401988 0.667952 O\n0.832089 0.598013 0.667952 O\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Co",
"Ni",
"O"
],
"chemical_system": "Co-Ni-O",
"density": 4.5609683604459,
"density_atomic": 0.09069731320430917,
"volume": 198.46232886141098,
"volume_molar": 6.639822666449042,
"formula_full": "Co4 Ni2 O12",
"formula_reduced": "Co2NiO6",
"formula_anonymous": "AB2C6",
"energy": -116.36229206,
"energy_per_atom": -6.464571781111111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -96.48429206,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.76e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:57.650000Z",
"spacegroup": 64
},
{
"id": "mp-1106327",
"created_at": "2022-09-04T14:46:34.682599Z",
"structure_string": "Co4 Ni1 Sb12\n1.0\n-4.545646 4.545646 4.545646\n4.545646 -4.545646 4.545646\n4.545646 4.545646 -4.545646\nCo Ni Sb\n4 1 12\ndirect\n0.000000 0.000000 0.500000 Co\n0.500000 0.000000 0.000000 Co\n0.000000 0.500000 0.000000 Co\n0.500000 0.500000 0.500000 Co\n0.000000 0.000000 0.000000 Ni\n0.158132 0.834672 0.676540 Sb\n0.841868 0.165328 0.323460 Sb\n0.841868 0.518408 0.676540 Sb\n0.158132 0.481592 0.323460 Sb\n0.834672 0.676540 0.158132 Sb\n0.165328 0.323460 0.841868 Sb\n0.518408 0.676540 0.841868 Sb\n0.481592 0.323460 0.158132 Sb\n0.676540 0.158132 0.834672 Sb\n0.323460 0.841868 0.165328 Sb\n0.676540 0.841868 0.518408 Sb\n0.323460 0.158132 0.481592 Sb\n",
"nsites": 17,
"nelements": 3,
"elements": [
"Co",
"Ni",
"Sb"
],
"chemical_system": "Co-Ni-Sb",
"density": 7.759156837868831,
"density_atomic": 0.0452482821862354,
"volume": 375.7048705192929,
"volume_molar": 13.309103614616214,
"formula_full": "Co4 Ni1 Sb12",
"formula_reduced": "Co4NiSb12",
"formula_anonymous": "AB4C12",
"energy": -86.67569339,
"energy_per_atom": -5.098570199411765,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -84.37169339,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.4053947,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:38.796000Z",
"spacegroup": 204
},
{
"id": "mp-755484",
"created_at": "2022-09-04T14:45:42.389227Z",
"structure_string": "Co4 Ni1 O8\n1.0\n2.806769 4.882346 0.000000\n-2.806769 4.882346 0.000000\n0.000000 3.331264 4.850420\nCo Ni O\n4 1 8\ndirect\n0.500000 0.500000 0.500000 Co\n0.000000 0.000000 0.000000 Co\n0.500000 0.000000 0.000000 Co\n0.000000 0.500000 0.000000 Co\n0.500000 0.500000 0.000000 Ni\n0.267321 0.267321 0.195568 O\n0.750938 0.278001 0.205160 O\n0.278001 0.750938 0.205160 O\n0.759125 0.759125 0.206163 O\n0.240875 0.240875 0.793837 O\n0.721999 0.249062 0.794840 O\n0.249062 0.721999 0.794840 O\n0.732679 0.732679 0.804432 O\n",
"nsites": 13,
"nelements": 3,
"elements": [
"Co",
"Ni",
"O"
],
"chemical_system": "Co-Ni-O",
"density": 5.2765544252702306,
"density_atomic": 0.09779097718512073,
"volume": 132.93659981933385,
"volume_molar": 6.158176278983224,
"formula_full": "Co4 Ni1 O8",
"formula_reduced": "Co4NiO8",
"formula_anonymous": "AB4C8",
"energy": -87.08470807,
"energy_per_atom": -6.698823697692308,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -72.49570807,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.6857885,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:17.214000Z",
"spacegroup": 12
},
{
"id": "mp-30006",
"created_at": "2022-09-04T14:40:17.647112Z",
"structure_string": "Co4 N8 O24\n1.0\n7.541777 -0.009865 -0.017834\n-0.018846 7.547308 -0.021563\n-0.009053 -0.012705 7.534959\nCo N O\n4 8 24\ndirect\n0.000000 0.000000 0.000000 Co\n0.000000 0.500000 0.500000 Co\n0.500000 0.500000 0.000000 Co\n0.500000 0.000000 0.500000 Co\n0.336534 0.336577 0.336619 N\n0.841943 0.158846 0.651315 N\n0.158575 0.651164 0.842131 N\n0.651195 0.841942 0.158439 N\n0.158057 0.841154 0.348685 N\n0.663466 0.663423 0.663381 N\n0.348805 0.158058 0.841561 N\n0.841425 0.348836 0.157869 N\n0.983943 0.245837 0.628344 O\n0.016057 0.754163 0.371656 O\n0.628308 0.983874 0.245900 O\n0.245907 0.628257 0.984043 O\n0.333664 0.220496 0.456748 O\n0.456728 0.333739 0.220360 O\n0.220384 0.456666 0.333760 O\n0.666336 0.779504 0.543252 O\n0.543272 0.666261 0.779640 O\n0.779616 0.543334 0.666240 O\n0.716007 0.173402 0.540709 O\n0.540588 0.716110 0.173246 O\n0.173301 0.540809 0.715831 O\n0.283993 0.826598 0.459291 O\n0.459412 0.283890 0.826754 O\n0.826699 0.459191 0.284169 O\n0.173948 0.943931 0.217353 O\n0.217294 0.174340 0.943844 O\n0.944446 0.217859 0.173239 O\n0.826052 0.056069 0.782647 O\n0.782706 0.825660 0.056156 O\n0.055554 0.782141 0.826761 O\n0.371692 0.016126 0.754100 O\n0.754093 0.371743 0.015957 O\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Co",
"N",
"O"
],
"chemical_system": "Co-N-O",
"density": 2.8332374290713913,
"density_atomic": 0.08393838282377675,
"volume": 428.8860326935258,
"volume_molar": 7.174477941328817,
"formula_full": "Co4 N8 O24",
"formula_reduced": "Co(NO3)2",
"formula_anonymous": "AB2C6",
"energy": -247.15075608,
"energy_per_atom": -6.86529878,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -224.11075608,
"band_gap": 1.7064,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.998962,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:50.924000Z",
"spacegroup": 148
},
{
"id": "mp-772570",
"created_at": "2022-09-04T14:42:02.762383Z",
"structure_string": "Co4 N4 Cl16 O12\n1.0\n8.948590 0.000000 0.000000\n0.000000 9.190837 0.000000\n0.000000 0.000000 11.945362\nCo N Cl O\n4 4 16 12\ndirect\n0.174824 0.750000 0.595791 Co\n0.325176 0.250000 0.095791 Co\n0.674824 0.750000 0.904209 Co\n0.825176 0.250000 0.404209 Co\n0.158819 0.250000 0.774059 N\n0.341181 0.750000 0.274059 N\n0.658819 0.250000 0.725941 N\n0.841181 0.750000 0.225941 N\n0.026802 0.250000 0.499159 Cl\n0.124677 0.750000 0.769507 Cl\n0.196815 0.437294 0.055448 Cl\n0.196815 0.062706 0.055448 Cl\n0.303185 0.562706 0.555448 Cl\n0.303185 0.937294 0.555448 Cl\n0.375323 0.250000 0.269507 Cl\n0.473198 0.750000 0.999159 Cl\n0.526802 0.250000 0.000841 Cl\n0.624677 0.750000 0.730493 Cl\n0.696815 0.062706 0.444552 Cl\n0.696815 0.437294 0.444552 Cl\n0.803185 0.562706 0.944552 Cl\n0.803185 0.937294 0.944552 Cl\n0.875323 0.250000 0.230493 Cl\n0.973198 0.750000 0.500841 Cl\n0.093703 0.131699 0.792451 O\n0.093703 0.368301 0.792451 O\n0.209954 0.750000 0.237411 O\n0.290046 0.250000 0.737411 O\n0.406297 0.631699 0.292451 O\n0.406297 0.868301 0.292451 O\n0.593703 0.131699 0.707549 O\n0.593703 0.368301 0.707549 O\n0.709954 0.750000 0.262589 O\n0.790046 0.250000 0.762589 O\n0.906297 0.631699 0.207549 O\n0.906297 0.868301 0.207549 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Co",
"N",
"Cl",
"O"
],
"chemical_system": "Cl-Co-N-O",
"density": 1.7764090653992886,
"density_atomic": 0.036643209961862586,
"volume": 982.4466807757284,
"volume_molar": 16.43453389118395,
"formula_full": "Co4 N4 Cl16 O12",
"formula_reduced": "CoNCl4O3",
"formula_anonymous": "ABC3D4",
"energy": -164.00545701,
"energy_per_atom": -4.555707139166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -149.20945701,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.3564584,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:37.874000Z",
"spacegroup": 62
},
{
"id": "mp-1182683",
"created_at": "2022-09-04T14:43:07.638882Z",
"structure_string": "Co4 N32 O18\n1.0\n11.685001 0.000000 0.000000\n0.000000 11.685001 0.000000\n0.000000 0.000000 9.911123\nCo N O\n4 32 18\ndirect\n0.598478 0.401522 0.610783 Co\n0.401522 0.598478 0.610783 Co\n0.901522 0.901522 0.110783 Co\n0.098478 0.098478 0.110783 Co\n0.718295 0.442417 0.670152 N\n0.281705 0.557583 0.670152 N\n0.781705 0.942417 0.170152 N\n0.218295 0.057583 0.170152 N\n0.557583 0.281705 0.670152 N\n0.442417 0.718295 0.670152 N\n0.942417 0.781705 0.170152 N\n0.057583 0.218295 0.170152 N\n0.720960 0.422902 0.325654 N\n0.279040 0.577098 0.325654 N\n0.779040 0.922902 0.825654 N\n0.220960 0.077098 0.825654 N\n0.577098 0.279040 0.325654 N\n0.422902 0.720960 0.325654 N\n0.922902 0.779040 0.825654 N\n0.077098 0.220960 0.825654 N\n0.649246 0.350754 0.324118 N\n0.350754 0.649246 0.324118 N\n0.850754 0.850754 0.824118 N\n0.149246 0.149246 0.824118 N\n0.000000 0.000000 0.071317 N\n0.500000 0.500000 0.571317 N\n0.000000 0.000000 0.491556 N\n0.500000 0.500000 0.991556 N\n0.000000 0.500000 0.499814 N\n0.500000 0.000000 0.999814 N\n0.500000 0.000000 0.499814 N\n0.000000 0.500000 0.999814 N\n0.760786 0.239214 0.992662 N\n0.239214 0.760786 0.992662 N\n0.739214 0.739214 0.492662 N\n0.260786 0.260786 0.492662 N\n0.000000 0.000000 0.618276 O\n0.500000 0.500000 0.118276 O\n0.934425 0.065575 0.428634 O\n0.065575 0.934425 0.428634 O\n0.565575 0.565575 0.928634 O\n0.434425 0.434425 0.928634 O\n0.685007 0.314993 0.996789 O\n0.314993 0.685007 0.996789 O\n0.814993 0.814993 0.496789 O\n0.185007 0.185007 0.496789 O\n0.796512 0.203488 0.881612 O\n0.203488 0.796512 0.881612 O\n0.703488 0.703488 0.381612 O\n0.296512 0.296512 0.381612 O\n0.799963 0.200037 0.100903 O\n0.200037 0.799963 0.100903 O\n0.700037 0.700037 0.600903 O\n0.299963 0.299963 0.600903 O\n",
"nsites": 54,
"nelements": 3,
"elements": [
"Co",
"N",
"O"
],
"chemical_system": "Co-N-O",
"density": 1.1926322859825265,
"density_atomic": 0.03990372015849697,
"volume": 1353.2572849226294,
"volume_molar": 15.091677507962038,
"formula_full": "Co4 N32 O18",
"formula_reduced": "Co2N16O9",
"formula_anonymous": "A2B9C16",
"energy": -326.97884647,
"energy_per_atom": -6.055163823518519,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -308.06084647,
"band_gap": 0.1709000000000005,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 28.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:58.004000Z",
"spacegroup": 102
}
]
}