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_above_hull&page=50",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy_above_hull&page=48",
"results": [
{
"id": "mp-1037122",
"created_at": "2022-09-04T14:42:19.055167Z",
"structure_string": "Mg30 Ti1 Co1 O32\n1.0\n8.536040 0.000000 0.000000\n0.000000 8.536040 0.000000\n0.000000 0.000000 8.522993\nMg Ti Co O\n30 1 1 32\ndirect\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.000000 0.250912 0.245042 Mg\n0.000000 0.250912 0.754958 Mg\n0.000000 0.749088 0.245042 Mg\n0.000000 0.749088 0.754958 Mg\n0.500000 0.250035 0.248925 Mg\n0.500000 0.250035 0.751075 Mg\n0.500000 0.749965 0.248925 Mg\n0.500000 0.749965 0.751075 Mg\n0.250912 0.000000 0.245042 Mg\n0.250912 0.000000 0.754958 Mg\n0.250035 0.500000 0.248925 Mg\n0.250035 0.500000 0.751075 Mg\n0.749088 0.000000 0.245042 Mg\n0.749088 0.000000 0.754958 Mg\n0.749965 0.500000 0.248925 Mg\n0.749965 0.500000 0.751075 Mg\n0.247905 0.247905 0.000000 Mg\n0.251370 0.251370 0.500000 Mg\n0.247905 0.752095 0.000000 Mg\n0.251370 0.748630 0.500000 Mg\n0.752095 0.247905 0.000000 Mg\n0.748630 0.251370 0.500000 Mg\n0.752095 0.752095 0.000000 Mg\n0.748630 0.748630 0.500000 Mg\n0.000000 0.000000 0.500000 Ti\n0.000000 0.000000 0.000000 Co\n0.260258 0.000000 0.000000 O\n0.249617 0.000000 0.500000 O\n0.251136 0.500000 0.000000 O\n0.249923 0.500000 0.500000 O\n0.739742 0.000000 0.000000 O\n0.750383 0.000000 0.500000 O\n0.748864 0.500000 0.000000 O\n0.750077 0.500000 0.500000 O\n0.249168 0.249168 0.250631 O\n0.249168 0.249168 0.749369 O\n0.249168 0.750832 0.250631 O\n0.249168 0.750832 0.749369 O\n0.750832 0.249168 0.250631 O\n0.750832 0.249168 0.749369 O\n0.750832 0.750832 0.250631 O\n0.750832 0.750832 0.749369 O\n0.000000 0.000000 0.264983 O\n0.000000 0.000000 0.735017 O\n0.000000 0.500000 0.252209 O\n0.000000 0.500000 0.747791 O\n0.500000 0.000000 0.252209 O\n0.500000 0.000000 0.747791 O\n0.500000 0.500000 0.250826 O\n0.500000 0.500000 0.749174 O\n0.000000 0.260258 0.000000 O\n0.000000 0.249617 0.500000 O\n0.000000 0.739742 0.000000 O\n0.000000 0.750383 0.500000 O\n0.500000 0.251136 0.000000 O\n0.500000 0.249923 0.500000 O\n0.500000 0.748864 0.000000 O\n0.500000 0.750077 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Mg",
"Ti",
"Co",
"O"
],
"chemical_system": "Co-Mg-O-Ti",
"density": 3.6042237362365235,
"density_atomic": 0.10305639802945689,
"volume": 621.0191819600245,
"volume_molar": 5.843538950661438,
"formula_full": "Mg30 Ti1 Co1 O32",
"formula_reduced": "Mg30TiCoO32",
"formula_anonymous": "ABC30D32",
"energy": -412.07425791,
"energy_per_atom": -6.43866027984375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -388.45225791,
"band_gap": 0.4455999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9960624,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:45.172000Z",
"spacegroup": 123
},
{
"id": "mp-1184695",
"created_at": "2022-09-04T14:42:19.057841Z",
"structure_string": "Ho3 Er1\n1.0\n-2.491995 2.491995 4.965242\n2.491995 -2.491995 4.965242\n2.491995 2.491995 -4.965242\nHo Er\n3 1\ndirect\n0.750000 0.250000 0.500000 Ho\n0.250000 0.750000 0.500000 Ho\n0.500000 0.500000 0.000000 Ho\n0.000000 0.000000 0.000000 Er\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Ho",
"Er"
],
"chemical_system": "Er-Ho",
"density": 8.913435296270212,
"density_atomic": 0.03243136637473189,
"volume": 123.33738744712598,
"volume_molar": 18.568877704431245,
"formula_full": "Ho3 Er1",
"formula_reduced": "Ho3Er",
"formula_anonymous": "AB3",
"energy": -18.20618205,
"energy_per_atom": -4.5515455125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -18.20618205,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.009572,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:31.543000Z",
"spacegroup": 139
},
{
"id": "mp-777019",
"created_at": "2022-09-04T14:42:19.064798Z",
"structure_string": "Li16 Sb2 S12\n1.0\n3.533303 -6.119861 0.000000\n3.533303 6.119861 0.000000\n0.000000 0.000000 13.461717\nLi Sb S\n16 2 12\ndirect\n0.000000 0.675660 0.765461 Li\n0.000000 0.613694 0.132412 Li\n0.000000 0.386306 0.632412 Li\n0.000000 0.324340 0.265461 Li\n0.333333 0.666667 0.397351 Li\n0.333333 0.666667 0.897351 Li\n0.324340 0.324340 0.765461 Li\n0.386306 0.386306 0.132412 Li\n0.613694 0.613694 0.632412 Li\n0.324340 0.000000 0.265461 Li\n0.675660 0.675660 0.265461 Li\n0.386306 0.000000 0.632412 Li\n0.666667 0.333333 0.897351 Li\n0.666667 0.333333 0.397351 Li\n0.613694 0.000000 0.132412 Li\n0.675660 0.000000 0.765461 Li\n0.000000 0.000000 0.993737 Sb\n0.000000 0.000000 0.493737 Sb\n0.000000 0.657534 0.950496 S\n0.000000 0.342466 0.450496 S\n0.333333 0.666667 0.214495 S\n0.000000 0.000000 0.183171 S\n0.000000 0.000000 0.683171 S\n0.333333 0.666667 0.714495 S\n0.342466 0.342466 0.950496 S\n0.342466 0.000000 0.450496 S\n0.657534 0.657534 0.450496 S\n0.666667 0.333333 0.714495 S\n0.666667 0.333333 0.214495 S\n0.657534 0.000000 0.950496 S\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Li",
"Sb",
"S"
],
"chemical_system": "Li-S-Sb",
"density": 2.1088699903739125,
"density_atomic": 0.05153097532566327,
"volume": 582.1741158673453,
"volume_molar": 11.686448241939011,
"formula_full": "Li16 Sb2 S12",
"formula_reduced": "Li8SbS6",
"formula_anonymous": "AB6C8",
"energy": -126.34613094,
"energy_per_atom": -4.211537698,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -120.31013094,
"band_gap": 0.0401000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.9713431,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:45.923000Z",
"spacegroup": 185
},
{
"id": "mp-1195778",
"created_at": "2022-09-04T14:42:19.067965Z",
"structure_string": "K4 Mn6 As6 O24\n1.0\n6.690467 6.274846 0.000000\n-6.690467 6.274846 0.000000\n0.000000 2.834323 6.509236\nK Mn As O\n4 6 6 24\ndirect\n0.013015 0.986985 0.250000 K\n0.986985 0.013015 0.750000 K\n0.500000 0.500000 0.500000 K\n0.500000 0.500000 0.000000 K\n0.939268 0.616855 0.635236 Mn\n0.383145 0.060732 0.864764 Mn\n0.060732 0.383145 0.364764 Mn\n0.616855 0.939268 0.135236 Mn\n0.738438 0.261562 0.250000 Mn\n0.261562 0.738438 0.750000 Mn\n0.123565 0.351409 0.875111 As\n0.648591 0.876435 0.624889 As\n0.876435 0.648591 0.124889 As\n0.351409 0.123565 0.375111 As\n0.722813 0.277187 0.750000 As\n0.277187 0.722813 0.250000 As\n0.990822 0.322949 0.114652 O\n0.677051 0.009178 0.385348 O\n0.009178 0.677051 0.885348 O\n0.322949 0.990822 0.614652 O\n0.186107 0.177800 0.872192 O\n0.822200 0.813893 0.627808 O\n0.813893 0.822200 0.127808 O\n0.177800 0.186107 0.372192 O\n0.836363 0.250138 0.524784 O\n0.749862 0.163637 0.975216 O\n0.163637 0.749862 0.475216 O\n0.250138 0.836363 0.024784 O\n0.268307 0.494213 0.827264 O\n0.505787 0.731693 0.672736 O\n0.731693 0.505787 0.172736 O\n0.494213 0.268307 0.327264 O\n0.034669 0.403086 0.682410 O\n0.596914 0.965331 0.817590 O\n0.965331 0.596914 0.317590 O\n0.403086 0.034669 0.182410 O\n0.531561 0.255299 0.763754 O\n0.744701 0.468439 0.736246 O\n0.468439 0.744701 0.236246 O\n0.255299 0.531561 0.263754 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"K",
"Mn",
"As",
"O"
],
"chemical_system": "As-K-Mn-O",
"density": 4.0091383491446955,
"density_atomic": 0.07318810010246064,
"volume": 546.5369362505854,
"volume_molar": 8.228305901600432,
"formula_full": "K4 Mn6 As6 O24",
"formula_reduced": "K2Mn3(AsO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -285.44632101,
"energy_per_atom": -7.13615802525,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -258.95032101,
"band_gap": 0.6156999999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 27.9998662,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:42.097000Z",
"spacegroup": 15
},
{
"id": "mp-21092",
"created_at": "2022-09-04T14:42:19.092260Z",
"structure_string": "In2 Ni4\n1.0\n2.153680 -3.730284 0.000000\n2.153680 3.730284 0.000000\n0.000000 0.000000 5.253157\nIn Ni\n2 4\ndirect\n0.333333 0.666667 0.250000 In\n0.666667 0.333333 0.750000 In\n0.000000 0.000000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.333333 0.666667 0.750000 Ni\n0.666667 0.333333 0.250000 Ni\n",
"nsites": 6,
"nelements": 2,
"elements": [
"In",
"Ni"
],
"chemical_system": "In-Ni",
"density": 9.136436439722585,
"density_atomic": 0.07108497279619119,
"volume": 84.4060251271769,
"volume_molar": 8.471749405132604,
"formula_full": "In2 Ni4",
"formula_reduced": "InNi2",
"formula_anonymous": "AB2",
"energy": -28.72027874,
"energy_per_atom": -4.7867131233333335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -28.72027874,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010122,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:46.335000Z",
"spacegroup": 194
},
{
"id": "mp-38407",
"created_at": "2022-09-04T14:42:19.094015Z",
"structure_string": "Li10 Si2 As6\n1.0\n3.005098 6.683021 0.000000\n-3.005098 6.683021 0.000000\n0.000000 2.700897 8.107986\nLi Si As\n10 2 6\ndirect\n0.751084 0.248916 0.250000 Li\n0.089275 0.585521 0.071830 Li\n0.420766 0.912290 0.911922 Li\n0.910725 0.414479 0.928170 Li\n0.087710 0.579234 0.588078 Li\n0.248916 0.751084 0.750000 Li\n0.585521 0.089275 0.571830 Li\n0.414479 0.910725 0.428170 Li\n0.912290 0.420766 0.411922 Li\n0.579234 0.087710 0.088078 Li\n0.262454 0.737546 0.250000 Si\n0.737546 0.262454 0.750000 Si\n0.000000 0.000000 0.000000 As\n0.685678 0.628526 0.676145 As\n0.000000 0.000000 0.500000 As\n0.314322 0.371474 0.323855 As\n0.628526 0.685678 0.176145 As\n0.371474 0.314322 0.823855 As\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Li",
"Si",
"As"
],
"chemical_system": "As-Li-Si",
"density": 2.9324189588349494,
"density_atomic": 0.055271093139822126,
"volume": 325.66752306607134,
"volume_molar": 10.895642582580159,
"formula_full": "Li10 Si2 As6",
"formula_reduced": "Li5SiAs3",
"formula_anonymous": "AB3C5",
"energy": -67.25472065,
"energy_per_atom": -3.7363733694444443,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -67.25472065,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004167,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:42.862000Z",
"spacegroup": 15
},
{
"id": "mp-1073599",
"created_at": "2022-09-04T14:42:19.098096Z",
"structure_string": "Mg8 Si16\n1.0\n5.992502 0.000000 0.000000\n0.000000 7.347546 0.000000\n0.000000 1.080673 9.413009\nMg Si\n8 16\ndirect\n0.250000 0.245246 0.622069 Mg\n0.750000 0.365394 0.142765 Mg\n0.250000 0.831480 0.353365 Mg\n0.750000 0.717793 0.890138 Mg\n0.750000 0.754754 0.377931 Mg\n0.250000 0.634606 0.857235 Mg\n0.750000 0.168520 0.646635 Mg\n0.250000 0.282207 0.109862 Mg\n0.044630 0.875253 0.617457 Si\n0.549455 0.987303 0.130649 Si\n0.046816 0.454028 0.373480 Si\n0.547388 0.341317 0.867395 Si\n0.955370 0.124747 0.382543 Si\n0.450545 0.012697 0.869351 Si\n0.953184 0.545972 0.626520 Si\n0.452612 0.658683 0.132605 Si\n0.453184 0.454028 0.373480 Si\n0.952612 0.341317 0.867395 Si\n0.455370 0.875253 0.617457 Si\n0.950545 0.987303 0.130649 Si\n0.546816 0.545972 0.626520 Si\n0.047388 0.658683 0.132605 Si\n0.544630 0.124747 0.382543 Si\n0.049455 0.012697 0.869351 Si\n",
"nsites": 24,
"nelements": 2,
"elements": [
"Mg",
"Si"
],
"chemical_system": "Mg-Si",
"density": 2.5794463009971462,
"density_atomic": 0.05790716007070787,
"volume": 414.45651920582293,
"volume_molar": 10.399647906487955,
"formula_full": "Mg8 Si16",
"formula_reduced": "MgSi2",
"formula_anonymous": "AB2",
"energy": -95.47814926,
"energy_per_atom": -3.9782562191666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -96.61414926,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.03e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:47.567000Z",
"spacegroup": 11
},
{
"id": "mp-1100689",
"created_at": "2022-09-04T14:42:19.104528Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n2.850396 0.000000 0.000000\n0.000000 5.260537 0.000000\n0.000000 2.278220 19.483631\nLi Mn Co O\n9 2 5 16\ndirect\n0.500000 0.753594 0.874699 Li\n0.000000 0.002795 0.748710 Li\n0.500000 0.260016 0.623495 Li\n0.000000 0.500000 0.500000 Li\n0.500000 0.739984 0.376505 Li\n0.000000 0.500000 0.000000 Li\n0.500000 0.246406 0.125301 Li\n0.000000 0.997205 0.251290 Li\n0.500000 0.000000 0.500000 Li\n0.000000 0.247893 0.873734 Mn\n0.000000 0.752107 0.126266 Mn\n0.500000 0.504684 0.747344 Co\n0.000000 0.793172 0.616163 Co\n0.000000 0.206828 0.383837 Co\n0.500000 0.495316 0.252656 Co\n0.500000 0.000000 0.000000 Co\n0.500000 0.360274 0.933080 O\n0.000000 0.618326 0.804075 O\n0.500000 0.854170 0.679824 O\n0.000000 0.105245 0.567191 O\n0.500000 0.365117 0.429777 O\n0.000000 0.123893 0.057496 O\n0.500000 0.872081 0.182090 O\n0.000000 0.619200 0.304314 O\n0.500000 0.127919 0.817910 O\n0.000000 0.380800 0.695686 O\n0.500000 0.634883 0.570223 O\n0.000000 0.894755 0.432809 O\n0.500000 0.145830 0.320176 O\n0.000000 0.876107 0.942504 O\n0.500000 0.639726 0.066920 O\n0.000000 0.381674 0.195925 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.109444310318659,
"density_atomic": 0.10953295466718242,
"volume": 292.1495188113248,
"volume_molar": 5.498017266400206,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -207.15149887,
"energy_per_atom": -6.4734843396875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -184.63349887,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 17.9994123,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:42.421000Z",
"spacegroup": 10
},
{
"id": "mp-1218477",
"created_at": "2022-09-04T14:42:19.082534Z",
"structure_string": "Sr8 Mn4 Cu6 S8 O8\n1.0\n-4.048412 4.048411 -0.000069\n-8.096488 -8.096487 0.000004\n2.024277 -2.024281 8.612979\nSr Mn Cu S O\n8 4 6 8 8\ndirect\n0.598641 0.498880 0.200786 Sr\n0.598641 0.998875 0.200788 Sr\n0.102151 0.251124 0.200786 Sr\n0.102150 0.751120 0.200788 Sr\n0.897850 0.251125 0.799213 Sr\n0.897851 0.751119 0.799213 Sr\n0.401359 0.498881 0.799213 Sr\n0.401361 0.998874 0.799214 Sr\n0.500000 0.249094 0.999994 Mn\n0.499995 0.749095 0.999999 Mn\n0.999994 0.000908 0.000003 Mn\n0.999998 0.500914 0.000002 Mn\n0.000001 0.125000 0.500000 Cu\n0.000000 0.625000 0.500000 Cu\n0.500001 0.624998 0.500000 Cu\n0.000001 0.374995 0.500001 Cu\n0.000000 0.875007 0.500000 Cu\n0.500000 0.124998 0.500001 Cu\n0.831863 0.001954 0.655595 S\n0.831869 0.501953 0.655601 S\n0.323730 0.248046 0.655601 S\n0.323728 0.748047 0.655605 S\n0.676270 0.248046 0.344399 S\n0.676273 0.748047 0.344394 S\n0.168138 0.001954 0.344405 S\n0.168131 0.501954 0.344399 S\n0.251564 0.124987 0.003198 O\n0.251562 0.624986 0.003198 O\n0.748437 0.124987 0.996801 O\n0.748438 0.624986 0.996803 O\n0.749967 0.375015 0.999870 O\n0.749968 0.875009 0.999869 O\n0.250034 0.375015 0.000131 O\n0.250033 0.875010 0.000131 O\n",
"nsites": 34,
"nelements": 5,
"elements": [
"Sr",
"Mn",
"Cu",
"S",
"O"
],
"chemical_system": "Cu-Mn-O-S-Sr",
"density": 4.959905128099722,
"density_atomic": 0.060216564335108184,
"volume": 564.6286927096721,
"volume_molar": 10.000804307742445,
"formula_full": "Sr8 Mn4 Cu6 S8 O8",
"formula_reduced": "Sr4Mn2Cu3(SO)4",
"formula_anonymous": "A2B3C4D4E4",
"energy": -211.97311949,
"energy_per_atom": -6.234503514411764,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -195.78111949,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 17.993256,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:45.465000Z",
"spacegroup": 21
},
{
"id": "mp-772676",
"created_at": "2022-09-04T14:42:19.095019Z",
"structure_string": "Sr8 W4 O20\n1.0\n5.615784 0.000000 0.000000\n0.000000 7.382616 0.000000\n0.000000 0.000000 11.099885\nSr W O\n8 4 20\ndirect\n0.250000 0.012950 0.776178 Sr\n0.250000 0.512950 0.723822 Sr\n0.750000 0.987050 0.223822 Sr\n0.750000 0.487050 0.276178 Sr\n0.250000 0.323878 0.082352 Sr\n0.250000 0.823878 0.417648 Sr\n0.750000 0.676122 0.917648 Sr\n0.750000 0.176122 0.582352 Sr\n0.250000 0.317329 0.436636 W\n0.250000 0.817329 0.063364 W\n0.750000 0.682671 0.563364 W\n0.750000 0.182671 0.936636 W\n0.998842 0.337480 0.891269 O\n0.501158 0.837480 0.608731 O\n0.498842 0.662520 0.108731 O\n0.001158 0.162520 0.391269 O\n0.001158 0.662520 0.108731 O\n0.498842 0.162520 0.391269 O\n0.501158 0.337480 0.891269 O\n0.998842 0.837480 0.608731 O\n0.000000 0.000000 0.000000 O\n0.500000 0.500000 0.500000 O\n0.500000 0.000000 0.000000 O\n0.000000 0.500000 0.500000 O\n0.250000 0.227886 0.605695 O\n0.250000 0.727886 0.894305 O\n0.750000 0.772114 0.394305 O\n0.750000 0.272114 0.105695 O\n0.250000 0.456987 0.292669 O\n0.250000 0.956987 0.207331 O\n0.750000 0.543013 0.707331 O\n0.750000 0.043013 0.792669 O\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Sr",
"W",
"O"
],
"chemical_system": "O-Sr-W",
"density": 6.337392753941203,
"density_atomic": 0.06953617926482482,
"volume": 460.1920947961451,
"volume_molar": 8.660442410942654,
"formula_full": "Sr8 W4 O20",
"formula_reduced": "Sr2WO5",
"formula_anonymous": "AB2C5",
"energy": -257.1344052,
"energy_per_atom": -8.0354501625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -225.6424052,
"band_gap": 2.9611,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0050041,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:45.496000Z",
"spacegroup": 62
},
{
"id": "mp-1200629",
"created_at": "2022-09-04T14:42:19.107876Z",
"structure_string": "Co1 H14 C2 N12 O12\n1.0\n7.364928 0.000000 0.000000\n-3.638779 6.555569 0.000000\n-1.042274 -2.004336 9.073170\nCo H C N O\n1 14 2 12 12\ndirect\n0.000000 0.500000 0.000000 Co\n0.258164 0.927835 0.042696 H\n0.741836 0.072165 0.957304 H\n0.279560 0.832991 0.883967 H\n0.720440 0.167009 0.116033 H\n0.333846 0.615966 0.401000 H\n0.666154 0.384034 0.599000 H\n0.001064 0.813487 0.472501 H\n0.998936 0.186513 0.527499 H\n0.218418 0.789515 0.552505 H\n0.781582 0.210485 0.447495 H\n0.392613 0.628621 0.148170 H\n0.607387 0.371379 0.851830 H\n0.232753 0.384528 0.161482 H\n0.767247 0.615472 0.838518 H\n0.097186 0.673289 0.328363 C\n0.902814 0.326711 0.671637 C\n0.245719 0.528359 0.167668 N\n0.754281 0.471641 0.832332 N\n0.230448 0.600641 0.310230 N\n0.769552 0.399359 0.689770 N\n0.103389 0.759744 0.463308 N\n0.896611 0.240256 0.536692 N\n0.963958 0.644377 0.201388 N\n0.036042 0.355623 0.798612 N\n0.828862 0.719258 0.206223 N\n0.171138 0.280742 0.793777 N\n0.537176 0.803310 0.709202 N\n0.462824 0.196690 0.290798 N\n0.713697 0.685068 0.085482 O\n0.286303 0.314932 0.914518 O\n0.817728 0.814238 0.322816 O\n0.182272 0.185762 0.677184 O\n0.205196 0.798224 0.966548 O\n0.794804 0.201776 0.033452 O\n0.693396 0.866635 0.814337 O\n0.306604 0.133365 0.185663 O\n0.405217 0.867433 0.721767 O\n0.594783 0.132567 0.278233 O\n0.511652 0.679081 0.594126 O\n0.488348 0.320919 0.405874 O\n",
"nsites": 41,
"nelements": 5,
"elements": [
"Co",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-Co-H-N-O",
"density": 1.7328436616065277,
"density_atomic": 0.0935935478095184,
"volume": 438.0643854151486,
"volume_molar": 6.434354611982721,
"formula_full": "Co1 H14 C2 N12 O12",
"formula_reduced": "CoH14C2(NO)12",
"formula_anonymous": "AB2C12D12E14",
"energy": -254.9911971,
"energy_per_atom": -6.219297490243902,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -245.1091971,
"band_gap": 1.6765,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9723545,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:42.028000Z",
"spacegroup": 2
},
{
"id": "mp-1048245",
"created_at": "2022-09-04T14:42:17.347180Z",
"structure_string": "Mg4 V4 P8 O28\n1.0\n8.552021 0.000000 0.000000\n0.000000 7.106865 0.000000\n0.000000 3.621255 8.438280\nMg V P O\n4 4 8 28\ndirect\n0.941474 0.697948 0.181700 Mg\n0.441474 0.302052 0.318300 Mg\n0.558526 0.697948 0.681700 Mg\n0.058526 0.302052 0.818300 Mg\n0.073812 0.236654 0.390113 V\n0.926188 0.763346 0.609887 V\n0.573812 0.763346 0.109887 V\n0.426188 0.236654 0.890113 V\n0.733974 0.060989 0.757498 P\n0.223683 0.531629 0.031474 P\n0.766026 0.060989 0.257498 P\n0.276317 0.531629 0.531474 P\n0.233974 0.939011 0.742502 P\n0.723683 0.468371 0.468526 P\n0.776317 0.468371 0.968526 P\n0.266026 0.939011 0.242502 P\n0.175167 0.749469 0.900177 O\n0.611125 0.113904 0.309857 O\n0.888875 0.113904 0.809857 O\n0.384532 0.544088 0.102563 O\n0.824833 0.250531 0.099823 O\n0.100526 0.973719 0.622122 O\n0.615468 0.455912 0.897437 O\n0.090709 0.489956 0.152793 O\n0.273784 0.378679 0.450529 O\n0.899474 0.026281 0.377878 O\n0.399474 0.973719 0.122122 O\n0.762450 0.882036 0.202237 O\n0.262450 0.117964 0.297763 O\n0.324833 0.749469 0.400177 O\n0.600526 0.026281 0.877878 O\n0.111125 0.886096 0.190143 O\n0.237550 0.117964 0.797763 O\n0.909291 0.510044 0.847207 O\n0.226216 0.378679 0.950529 O\n0.773784 0.621321 0.049471 O\n0.884532 0.455912 0.397437 O\n0.409291 0.489956 0.652793 O\n0.590709 0.510044 0.347207 O\n0.388875 0.886096 0.690143 O\n0.737550 0.882036 0.702237 O\n0.115468 0.544088 0.602563 O\n0.726216 0.621321 0.549471 O\n0.675167 0.250531 0.599823 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Mg",
"V",
"P",
"O"
],
"chemical_system": "Mg-O-P-V",
"density": 3.2272947807536982,
"density_atomic": 0.08579301294209896,
"volume": 512.862277370947,
"volume_molar": 7.019383692777285,
"formula_full": "Mg4 V4 P8 O28",
"formula_reduced": "MgVP2O7",
"formula_anonymous": "ABC2D7",
"energy": -347.3535844,
"energy_per_atom": -7.894399645454545,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -321.3175844,
"band_gap": 2.801,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0001223,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:46.542000Z",
"spacegroup": 14
}
]
}