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=-chemical_system&page=1714",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-chemical_system&page=1712",
"results": [
{
"id": "mp-1105362",
"created_at": "2022-09-04T14:45:19.065540Z",
"structure_string": "Mn2 Te2 Mo2 O12\n1.0\n5.303611 0.000000 0.000000\n0.000000 5.303611 0.000000\n0.000000 0.000000 9.287078\nMn Te Mo O\n2 2 2 12\ndirect\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.000000 Mn\n0.000000 0.500000 0.755837 Te\n0.500000 0.000000 0.244163 Te\n0.500000 0.000000 0.691392 Mo\n0.000000 0.500000 0.308608 Mo\n0.314193 0.814193 0.579100 O\n0.185807 0.314193 0.420900 O\n0.685807 0.185807 0.579100 O\n0.814193 0.685807 0.420900 O\n0.281488 0.218512 0.793785 O\n0.218512 0.718512 0.206215 O\n0.718512 0.781488 0.793785 O\n0.781488 0.281488 0.206215 O\n0.808123 0.308123 0.892963 O\n0.691877 0.808123 0.107037 O\n0.191877 0.691877 0.892963 O\n0.308123 0.191877 0.107037 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Mn",
"Te",
"Mo",
"O"
],
"chemical_system": "Mn-Mo-O-Te",
"density": 4.76078819572542,
"density_atomic": 0.06890489680224088,
"volume": 261.22961988696596,
"volume_molar": 8.739786342447802,
"formula_full": "Mn2 Te2 Mo2 O12",
"formula_reduced": "MnTeMoO6",
"formula_anonymous": "ABCD6",
"energy": -139.19488582,
"energy_per_atom": -7.733049212222222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -121.21088582,
"band_gap": 2.5553,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0051994,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:54.475000Z",
"spacegroup": 113
},
{
"id": "mp-19090",
"created_at": "2022-09-04T14:39:13.929901Z",
"structure_string": "Mn2 Te2 Mo2 O12\n1.0\n5.181474 0.000000 0.000000\n0.000000 5.404784 0.000000\n0.000000 0.000000 9.354682\nMn Te Mo O\n2 2 2 12\ndirect\n0.500000 0.500000 0.526588 Mn\n0.000000 0.000000 0.473412 Mn\n0.000000 0.500000 0.256896 Te\n0.500000 0.000000 0.743104 Te\n0.500000 0.000000 0.193941 Mo\n0.000000 0.500000 0.806059 Mo\n0.713354 0.172198 0.608674 O\n0.213354 0.327802 0.391326 O\n0.786646 0.672198 0.391326 O\n0.286646 0.827802 0.608674 O\n0.754677 0.184255 0.293667 O\n0.254677 0.315745 0.706333 O\n0.245323 0.815745 0.293667 O\n0.745323 0.684255 0.706333 O\n0.160221 0.705969 0.917796 O\n0.660221 0.794031 0.082204 O\n0.339779 0.205969 0.082204 O\n0.839779 0.294031 0.917796 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Mn",
"Te",
"Mo",
"O"
],
"chemical_system": "Mn-Mo-O-Te",
"density": 4.747233400696306,
"density_atomic": 0.06870871253311184,
"volume": 261.9755098936763,
"volume_molar": 8.764741090291619,
"formula_full": "Mn2 Te2 Mo2 O12",
"formula_reduced": "MnTeMoO6",
"formula_anonymous": "ABCD6",
"energy": -139.29871036,
"energy_per_atom": -7.738817242222222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -121.31471036,
"band_gap": 1.7211,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8e-07,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:36.088000Z",
"spacegroup": 18
},
{
"id": "mp-1272828",
"created_at": "2022-09-04T14:41:16.640005Z",
"structure_string": "Sr4 Mn2 Mo2 O12\n1.0\n-5.596804 -0.011104 -0.000627\n-2.794045 2.816048 -4.092103\n-2.816483 -8.478290 -4.098751\nSr Mn Mo O\n4 2 2 12\ndirect\n0.253607 0.381555 0.123010 Sr\n0.248306 0.866680 0.624745 Sr\n0.752283 0.624136 0.862385 Sr\n0.744378 0.130135 0.386289 Sr\n0.998627 0.500313 0.500146 Mn\n0.999030 0.000228 0.999757 Mn\n0.497056 0.246051 0.749076 Mo\n0.502919 0.754249 0.251696 Mo\n0.743961 0.399637 0.135073 O\n0.746118 0.868126 0.622045 O\n0.265816 0.612251 0.871470 O\n0.254430 0.114591 0.374567 O\n0.203858 0.159863 0.840738 O\n0.222834 0.646604 0.353727 O\n0.778491 0.345353 0.638349 O\n0.790077 0.852876 0.166557 O\n0.690967 0.100462 0.894397 O\n0.713436 0.603261 0.397472 O\n0.274833 0.399265 0.598206 O\n0.318971 0.894367 0.110293 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Sr",
"Mn",
"Mo",
"O"
],
"chemical_system": "Mn-Mo-O-Sr",
"density": 5.417770821613771,
"density_atomic": 0.07729320541128135,
"volume": 258.75495644900366,
"volume_molar": 7.7912938504178495,
"formula_full": "Sr4 Mn2 Mo2 O12",
"formula_reduced": "Sr2MnMoO6",
"formula_anonymous": "ABC2D6",
"energy": -158.42927653,
"energy_per_atom": -7.9214638265,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -140.44527653,
"band_gap": 0.8079000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9855319,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:18.875000Z",
"spacegroup": 1
},
{
"id": "mp-705116",
"created_at": "2022-09-04T14:43:49.843374Z",
"structure_string": "Sr8 Mn4 Mo4 O24\n1.0\n8.096076 0.000000 0.000000\n0.000000 8.096076 0.000000\n0.000000 0.000000 8.162436\nSr Mn Mo O\n8 4 4 24\ndirect\n0.000000 0.000000 0.000000 Sr\n0.500000 0.000000 0.012742 Sr\n0.000000 0.500000 0.487258 Sr\n0.500000 0.500000 0.000000 Sr\n0.000000 0.000000 0.500000 Sr\n0.000000 0.500000 0.987258 Sr\n0.500000 0.500000 0.500000 Sr\n0.500000 0.000000 0.512742 Sr\n0.250000 0.750000 0.250000 Mn\n0.750000 0.750000 0.750000 Mn\n0.750000 0.250000 0.250000 Mn\n0.250000 0.250000 0.750000 Mn\n0.250000 0.250000 0.250000 Mo\n0.750000 0.750000 0.250000 Mo\n0.250000 0.750000 0.750000 Mo\n0.750000 0.250000 0.750000 Mo\n0.486139 0.292910 0.228467 O\n0.727542 0.269505 0.512804 O\n0.013861 0.207090 0.271533 O\n0.292910 0.513861 0.771533 O\n0.203860 0.485996 0.231809 O\n0.513861 0.707090 0.228467 O\n0.769505 0.772458 0.012804 O\n0.792910 0.013861 0.728467 O\n0.296140 0.014004 0.268191 O\n0.772458 0.230495 0.987196 O\n0.796140 0.514004 0.231809 O\n0.986139 0.792910 0.271533 O\n0.014004 0.703860 0.731809 O\n0.514004 0.203860 0.768191 O\n0.230495 0.227542 0.012804 O\n0.730495 0.727542 0.487196 O\n0.703860 0.985996 0.268191 O\n0.485996 0.796140 0.768191 O\n0.707090 0.486139 0.771533 O\n0.985996 0.296140 0.731809 O\n0.272458 0.730495 0.512804 O\n0.207090 0.986139 0.728467 O\n0.227542 0.769505 0.987196 O\n0.269505 0.272458 0.487196 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Sr",
"Mn",
"Mo",
"O"
],
"chemical_system": "Mn-Mo-O-Sr",
"density": 5.240471473251065,
"density_atomic": 0.07476374534301605,
"volume": 535.0186753817643,
"volume_molar": 8.054894430944328,
"formula_full": "Sr8 Mn4 Mo4 O24",
"formula_reduced": "Sr2MnMoO6",
"formula_anonymous": "ABC2D6",
"energy": -318.01993668,
"energy_per_atom": -7.950498417,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -282.05193668,
"band_gap": 0.9344,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 19.9989049,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:14.958000Z",
"spacegroup": 86
},
{
"id": "mp-1279341",
"created_at": "2022-09-04T14:40:43.727942Z",
"structure_string": "Sr4 Mn2 Mo2 O12\n1.0\n-5.626014 0.004912 0.002193\n-0.005228 5.624655 -0.001974\n0.003256 0.004573 -8.265340\nSr Mn Mo O\n4 2 2 12\ndirect\n0.500227 0.000516 0.254654 Sr\n0.000156 0.500250 0.745238 Sr\n0.999752 0.499774 0.254756 Sr\n0.499618 0.999629 0.745323 Sr\n0.500132 0.500084 0.499988 Mn\n0.999955 0.999904 0.000153 Mn\n0.499887 0.499946 0.999999 Mo\n0.999986 0.000031 0.499977 Mo\n0.997238 0.003314 0.266450 O\n0.497783 0.502829 0.764064 O\n0.502333 0.496924 0.235754 O\n0.003191 0.996796 0.733602 O\n0.205724 0.318334 0.999882 O\n0.709070 0.782609 0.499965 O\n0.793892 0.681602 0.000175 O\n0.291112 0.217469 0.500068 O\n0.681836 0.205406 0.998531 O\n0.217001 0.707908 0.498577 O\n0.318090 0.794580 0.001432 O\n0.783018 0.292096 0.501413 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Sr",
"Mn",
"Mo",
"O"
],
"chemical_system": "Mn-Mo-O-Sr",
"density": 5.359846965730524,
"density_atomic": 0.07646682854182499,
"volume": 261.55132076728694,
"volume_molar": 7.875494348122566,
"formula_full": "Sr4 Mn2 Mo2 O12",
"formula_reduced": "Sr2MnMoO6",
"formula_anonymous": "ABC2D6",
"energy": -158.63998343,
"energy_per_atom": -7.9319991715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -140.65598343,
"band_gap": 0.2631999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9860623,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:07.810000Z",
"spacegroup": 83
},
{
"id": "mp-1095141",
"created_at": "2022-09-04T14:44:10.433684Z",
"structure_string": "Sr4 Mn2 Mo2 O12\n1.0\n-5.693261 -0.000081 -0.000004\n-2.846594 2.846555 -4.110403\n-2.846755 -8.539723 -4.110331\nSr Mn Mo O\n4 2 2 12\ndirect\n0.249989 0.375005 0.125033 Sr\n0.250005 0.875001 0.624988 Sr\n0.750001 0.624992 0.875001 Sr\n0.750000 0.125010 0.375016 Sr\n0.000018 0.499934 0.499775 Mn\n0.999943 0.000046 0.000062 Mn\n0.499997 0.750003 0.250029 Mo\n0.500041 0.249989 0.749971 Mo\n0.737491 0.393730 0.131278 O\n0.737664 0.893523 0.631174 O\n0.262438 0.606364 0.868781 O\n0.262398 0.106396 0.368809 O\n0.209347 0.159363 0.840617 O\n0.209288 0.659310 0.340689 O\n0.790712 0.340667 0.659330 O\n0.790654 0.840653 0.159413 O\n0.681288 0.104671 0.895318 O\n0.681368 0.604650 0.395356 O\n0.318667 0.395341 0.604649 O\n0.318692 0.895349 0.104710 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Sr",
"Mn",
"Mo",
"O"
],
"chemical_system": "Mn-Mo-O-Sr",
"density": 5.261191862614553,
"density_atomic": 0.07505935498838616,
"volume": 266.45579359287825,
"volume_molar": 8.023171476669095,
"formula_full": "Sr4 Mn2 Mo2 O12",
"formula_reduced": "Sr2MnMoO6",
"formula_anonymous": "ABC2D6",
"energy": -159.00130753000002,
"energy_per_atom": -7.950065376500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -141.01730753,
"band_gap": 1.1037000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9e-07,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:32.940000Z",
"spacegroup": 87
},
{
"id": "mp-555929",
"created_at": "2022-09-04T14:45:21.588939Z",
"structure_string": "Sr4 Mn2 Mo2 O12\n1.0\n-0.000034 5.733394 -0.010930\n-0.000019 -0.003447 8.098454\n5.762629 -0.000034 -0.000014\nSr Mn Mo O\n4 2 2 12\ndirect\n0.494387 0.249541 0.531114 Sr\n0.005612 0.250459 0.031114 Sr\n0.994388 0.749541 0.968886 Sr\n0.505613 0.750459 0.468887 Sr\n0.999995 0.500000 0.499996 Mn\n0.500003 0.999995 0.999998 Mn\n0.000000 0.000000 0.500000 Mo\n0.500000 0.500000 0.000000 Mo\n0.768498 0.534760 0.203686 O\n0.231502 0.465241 0.796315 O\n0.268436 0.034778 0.296406 O\n0.731564 0.965223 0.703595 O\n0.568348 0.264023 0.984652 O\n0.931659 0.236127 0.484650 O\n0.068342 0.763874 0.515351 O\n0.431653 0.735978 0.015348 O\n0.299192 0.462919 0.270229 O\n0.799274 0.962903 0.229839 O\n0.200726 0.037098 0.770161 O\n0.700808 0.537082 0.729771 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Sr",
"Mn",
"Mo",
"O"
],
"chemical_system": "Mn-Mo-O-Sr",
"density": 5.239322020701259,
"density_atomic": 0.07474734655558704,
"volume": 267.5680264466202,
"volume_molar": 8.056661590684747,
"formula_full": "Sr4 Mn2 Mo2 O12",
"formula_reduced": "Sr2MnMoO6",
"formula_anonymous": "ABC2D6",
"energy": -159.13676568,
"energy_per_atom": -7.956838284,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -141.15276568,
"band_gap": 0.9301,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:02.803000Z",
"spacegroup": 14
},
{
"id": "mp-1219695",
"created_at": "2022-09-04T14:47:23.340210Z",
"structure_string": "Rb8 Mn2 Mo6 O24\n1.0\n3.111294 -5.388920 0.000000\n3.111294 5.388920 0.000000\n0.000000 0.000000 24.224487\nRb Mn Mo O\n8 2 6 24\ndirect\n0.666667 0.333333 0.970551 Rb\n0.666667 0.333333 0.525661 Rb\n0.333333 0.666667 0.470551 Rb\n0.333333 0.666667 0.025661 Rb\n0.333333 0.666667 0.845376 Rb\n0.333333 0.666667 0.657509 Rb\n0.666667 0.333333 0.345376 Rb\n0.666667 0.333333 0.157509 Rb\n0.000000 0.000000 0.749925 Mn\n0.000000 0.000000 0.249925 Mn\n0.000000 0.000000 0.909963 Mo\n0.000000 0.000000 0.589984 Mo\n0.000000 0.000000 0.409963 Mo\n0.000000 0.000000 0.089984 Mo\n0.666667 0.333333 0.772254 Mo\n0.333333 0.666667 0.272254 Mo\n0.000000 0.000000 0.834441 O\n0.000000 0.000000 0.665193 O\n0.000000 0.000000 0.334441 O\n0.000000 0.000000 0.165193 O\n0.689365 0.817261 0.935072 O\n0.182739 0.872104 0.935072 O\n0.127896 0.310635 0.935072 O\n0.687408 0.813598 0.566140 O\n0.186402 0.873810 0.566140 O\n0.126190 0.312592 0.566140 O\n0.310635 0.127896 0.435072 O\n0.817261 0.689365 0.435072 O\n0.872104 0.182739 0.435072 O\n0.312592 0.126190 0.066140 O\n0.813598 0.687408 0.066140 O\n0.873810 0.186402 0.066140 O\n0.666667 0.333333 0.844996 O\n0.333333 0.666667 0.344996 O\n0.683460 0.619162 0.748674 O\n0.380838 0.064298 0.748674 O\n0.935702 0.316540 0.748674 O\n0.316540 0.935702 0.248674 O\n0.619162 0.683460 0.248674 O\n0.064298 0.380838 0.248674 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Rb",
"Mn",
"Mo",
"O"
],
"chemical_system": "Mn-Mo-O-Rb",
"density": 3.5839678793682683,
"density_atomic": 0.04924165249878718,
"volume": 812.3204232633175,
"volume_molar": 12.22976982778619,
"formula_full": "Rb8 Mn2 Mo6 O24",
"formula_reduced": "Rb4Mn(MoO4)3",
"formula_anonymous": "AB3C4D12",
"energy": -296.81591604,
"energy_per_atom": -7.420397900999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -257.77991604,
"band_gap": 3.1284,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.020732,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:03.509000Z",
"spacegroup": 159
},
{
"id": "mp-1196652",
"created_at": "2022-09-04T14:40:22.706068Z",
"structure_string": "Rb8 Mn8 Mo12 O48\n1.0\n11.211387 0.000000 0.000000\n0.000000 11.211387 0.000000\n0.000000 0.000000 11.211387\nRb Mn Mo O\n8 8 12 48\ndirect\n0.547129 0.952871 0.047129 Rb\n0.952871 0.047129 0.547129 Rb\n0.452871 0.452871 0.452871 Rb\n0.047129 0.547129 0.952871 Rb\n0.680634 0.680634 0.680634 Rb\n0.319366 0.180634 0.819366 Rb\n0.180634 0.819366 0.319366 Rb\n0.819366 0.319366 0.180634 Rb\n0.388632 0.611368 0.111368 Mn\n0.888632 0.888632 0.888632 Mn\n0.111368 0.388632 0.611368 Mn\n0.611368 0.111368 0.388632 Mn\n0.837100 0.662900 0.337100 Mn\n0.662900 0.337100 0.837100 Mn\n0.162900 0.162900 0.162900 Mn\n0.337100 0.837100 0.662900 Mn\n0.703413 0.620898 0.024401 Mo\n0.975599 0.203413 0.879102 Mo\n0.120898 0.475599 0.296587 Mo\n0.203413 0.879102 0.975599 Mo\n0.475599 0.296587 0.120898 Mo\n0.620898 0.024401 0.703413 Mo\n0.296587 0.120898 0.475599 Mo\n0.024401 0.703413 0.620898 Mo\n0.879102 0.975599 0.203413 Mo\n0.796587 0.379102 0.524401 Mo\n0.524401 0.796587 0.379102 Mo\n0.379102 0.524401 0.796587 Mo\n0.754767 0.603342 0.174620 O\n0.825380 0.254767 0.896658 O\n0.103342 0.325380 0.245233 O\n0.254767 0.896658 0.825380 O\n0.325380 0.245233 0.103342 O\n0.603342 0.174620 0.754767 O\n0.245233 0.103342 0.325380 O\n0.174620 0.754767 0.603342 O\n0.896658 0.825380 0.254767 O\n0.745233 0.396658 0.674620 O\n0.674620 0.745233 0.396658 O\n0.396658 0.674620 0.745233 O\n0.792644 0.728595 0.944872 O\n0.055128 0.292644 0.771405 O\n0.228595 0.555128 0.207356 O\n0.292644 0.771405 0.055128 O\n0.555128 0.207356 0.228595 O\n0.728595 0.944872 0.792644 O\n0.207356 0.228595 0.555128 O\n0.944872 0.792644 0.728595 O\n0.771405 0.055128 0.292644 O\n0.707356 0.271405 0.444872 O\n0.444872 0.707356 0.271405 O\n0.271405 0.444872 0.707356 O\n0.549964 0.670254 0.018909 O\n0.981091 0.049964 0.829746 O\n0.170254 0.481091 0.450036 O\n0.049964 0.829746 0.981091 O\n0.481091 0.450036 0.170254 O\n0.670254 0.018909 0.549964 O\n0.450036 0.170254 0.481091 O\n0.018909 0.549964 0.670254 O\n0.829746 0.981091 0.049964 O\n0.950036 0.329746 0.518909 O\n0.518909 0.950036 0.329746 O\n0.329746 0.518909 0.950036 O\n0.723704 0.480245 0.951000 O\n0.049000 0.223704 0.019755 O\n0.980245 0.549000 0.276296 O\n0.223704 0.019755 0.049000 O\n0.549000 0.276296 0.980245 O\n0.480245 0.951000 0.723704 O\n0.276296 0.980245 0.549000 O\n0.951000 0.723704 0.480245 O\n0.019755 0.049000 0.223704 O\n0.776296 0.519755 0.451000 O\n0.451000 0.776296 0.519755 O\n0.519755 0.451000 0.776296 O\n",
"nsites": 76,
"nelements": 4,
"elements": [
"Rb",
"Mn",
"Mo",
"O"
],
"chemical_system": "Mn-Mo-O-Rb",
"density": 3.5851007189244006,
"density_atomic": 0.05393063827545423,
"volume": 1409.2175140191198,
"volume_molar": 11.166455566947914,
"formula_full": "Rb8 Mn8 Mo12 O48",
"formula_reduced": "Rb2Mn2(MoO4)3",
"formula_anonymous": "A2B2C3D12",
"energy": -599.9362942,
"energy_per_atom": -7.893898607894737,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -515.1922942,
"band_gap": 2.1965,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 23.906546,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:46.435000Z",
"spacegroup": 198
},
{
"id": "mp-504503",
"created_at": "2022-09-04T14:45:24.947106Z",
"structure_string": "Mn4 Mo6 O16\n1.0\n2.952114 -5.113212 0.000000\n2.952114 5.113212 0.000000\n0.000000 0.000000 10.440088\nMn Mo O\n4 6 16\ndirect\n0.333333 0.666667 0.950003 Mn\n0.666667 0.333333 0.450003 Mn\n0.333333 0.666667 0.514398 Mn\n0.666667 0.333333 0.014398 Mn\n0.145859 0.854141 0.249323 Mo\n0.291718 0.145859 0.749323 Mo\n0.854141 0.708282 0.749323 Mo\n0.145859 0.291718 0.249323 Mo\n0.708282 0.854141 0.249323 Mo\n0.854141 0.145859 0.749323 Mo\n0.000000 0.000000 0.388037 O\n0.000000 0.000000 0.888037 O\n0.333333 0.666667 0.147794 O\n0.666667 0.333333 0.647794 O\n0.486952 0.513048 0.358714 O\n0.973904 0.486952 0.858714 O\n0.513048 0.026096 0.858714 O\n0.486952 0.973904 0.358714 O\n0.026096 0.513048 0.358714 O\n0.513048 0.486952 0.858714 O\n0.164669 0.835331 0.635219 O\n0.329337 0.164669 0.135219 O\n0.835331 0.670663 0.135219 O\n0.164669 0.329337 0.635219 O\n0.670663 0.835331 0.635219 O\n0.835331 0.164669 0.135219 O\n",
"nsites": 26,
"nelements": 3,
"elements": [
"Mn",
"Mo",
"O"
],
"chemical_system": "Mn-Mo-O",
"density": 5.539222313487,
"density_atomic": 0.08249208281454154,
"volume": 315.1817618480203,
"volume_molar": 7.300265133975292,
"formula_full": "Mn4 Mo6 O16",
"formula_reduced": "Mn2Mo3O8",
"formula_anonymous": "A2B3C8",
"energy": -226.23666888,
"energy_per_atom": -8.70141034153846,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -189.36066888,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 28.0028311,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:58.199000Z",
"spacegroup": 186
},
{
"id": "mp-19081",
"created_at": "2022-09-04T14:48:17.316568Z",
"structure_string": "Mn4 Mo4 O16\n1.0\n7.056977 0.003439 1.496359\n0.390618 7.046159 1.496359\n-0.004741 -0.004488 7.282614\nMn Mo O\n4 4 16\ndirect\n0.183286 0.816713 0.500000 Mn\n0.816714 0.183287 0.499999 Mn\n0.794813 0.794812 0.862301 Mn\n0.205187 0.205187 0.137700 Mn\n0.250902 0.749098 0.000000 Mo\n0.749097 0.250902 0.000000 Mo\n0.270307 0.270307 0.594042 Mo\n0.729692 0.729692 0.405959 Mo\n0.213019 0.516289 0.529432 O\n0.483710 0.786981 0.470568 O\n0.786981 0.483711 0.470568 O\n0.516289 0.213020 0.529431 O\n0.111372 0.804318 0.808995 O\n0.195681 0.888628 0.191006 O\n0.888628 0.195682 0.191006 O\n0.804318 0.111372 0.808995 O\n0.857928 0.857928 0.537401 O\n0.142071 0.142072 0.462598 O\n0.201630 0.201631 0.847687 O\n0.798369 0.798369 0.152312 O\n0.782989 0.492366 0.893697 O\n0.217011 0.507634 0.106304 O\n0.507633 0.217011 0.106304 O\n0.492367 0.782989 0.893697 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Mn",
"Mo",
"O"
],
"chemical_system": "Mn-Mo-O",
"density": 3.9403607356878396,
"density_atomic": 0.06625992537317955,
"volume": 362.2098857617282,
"volume_molar": 9.088662153002694,
"formula_full": "Mn4 Mo4 O16",
"formula_reduced": "MnMoO4",
"formula_anonymous": "ABC4",
"energy": -208.80146590000004,
"energy_per_atom": -8.700061079166668,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -178.3294659,
"band_gap": 0.9120000000000004,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 19.9995696,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:42.019000Z",
"spacegroup": 12
},
{
"id": "mp-19455",
"created_at": "2022-09-04T14:47:15.879395Z",
"structure_string": "Mn2 Mo2 O8\n1.0\n4.863986 -0.006717 0.000000\n-0.078746 5.057124 0.000000\n0.000000 0.000000 5.854009\nMn Mo O\n2 2 8\ndirect\n0.000000 0.750000 0.817208 Mn\n0.000000 0.250000 0.182779 Mn\n0.500000 0.750000 0.319164 Mo\n0.500000 0.250000 0.680839 Mo\n0.711949 0.442522 0.395637 O\n0.288051 0.057478 0.395637 O\n0.288048 0.557479 0.604369 O\n0.711951 0.942521 0.604369 O\n0.752637 0.395462 0.873716 O\n0.247363 0.104538 0.873716 O\n0.247364 0.604543 0.126283 O\n0.752636 0.895457 0.126283 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Mn",
"Mo",
"O"
],
"chemical_system": "Mn-Mo-O",
"density": 4.955943205370037,
"density_atomic": 0.08333765585658033,
"volume": 143.9925310672448,
"volume_molar": 7.226194087296843,
"formula_full": "Mn2 Mo2 O8",
"formula_reduced": "MnMoO4",
"formula_anonymous": "ABC4",
"energy": -104.34797136,
"energy_per_atom": -8.69566428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -89.11197136,
"band_gap": 1.4096999999999995,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:55.459000Z",
"spacegroup": 13
}
]
}