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=12156",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=energy_above_hull&page=12154",
"results": [
{
"id": "mp-1173931",
"created_at": "2022-09-04T14:39:16.922635Z",
"structure_string": "Li6 Mn2 Co4 O12\n1.0\n2.956942 0.173962 0.707446\n-0.794046 5.811697 1.371175\n-2.121686 -5.835911 10.802162\nLi Mn Co O\n6 2 4 12\ndirect\n0.000003 0.166659 0.333332 Li\n0.500001 0.666673 0.833335 Li\n0.998742 0.502719 0.002259 Li\n0.498719 0.002710 0.502249 Li\n0.501280 0.330634 0.164411 Li\n0.001264 0.830624 0.664407 Li\n0.500085 0.166661 0.833328 Mn\n0.999928 0.666626 0.333337 Mn\n0.505860 0.499653 0.500520 Co\n0.494132 0.833683 0.166162 Co\n0.005899 0.999675 0.000505 Co\n0.994111 0.333680 0.666162 Co\n0.008374 0.735485 0.492486 O\n0.508413 0.235499 0.992463 O\n0.991603 0.597849 0.174195 O\n0.491606 0.097835 0.674184 O\n0.002293 0.069727 0.158630 O\n0.502206 0.569708 0.658631 O\n0.497797 0.763638 0.008034 O\n0.997707 0.263618 0.508039 O\n0.475900 0.903022 0.324974 O\n0.976042 0.403049 0.824973 O\n0.524028 0.430273 0.341699 O\n0.024007 0.930299 0.841685 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.327206935937694,
"density_atomic": 0.10797059962224675,
"volume": 222.2827332993243,
"volume_molar": 5.577574618525293,
"formula_full": "Li6 Mn2 Co4 O12",
"formula_reduced": "Li3Mn(CoO3)2",
"formula_anonymous": "AB2C3D6",
"energy": -160.97545845000002,
"energy_per_atom": -6.707310768750001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -142.84345845,
"band_gap": 0.0695000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0002453,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:35.584000Z",
"spacegroup": 2
},
{
"id": "mp-864994",
"created_at": "2022-09-04T14:39:16.922153Z",
"structure_string": "Dy2 Hg6\n1.0\n3.338658 -5.782726 0.000000\n3.338658 5.782726 0.000000\n0.000000 0.000000 5.004618\nDy Hg\n2 6\ndirect\n0.333333 0.666667 0.750000 Dy\n0.666667 0.333333 0.250000 Dy\n0.166371 0.332741 0.250000 Hg\n0.667259 0.833629 0.250000 Hg\n0.166371 0.833629 0.250000 Hg\n0.833629 0.667259 0.750000 Hg\n0.332741 0.166371 0.750000 Hg\n0.833629 0.166371 0.750000 Hg\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Dy",
"Hg"
],
"chemical_system": "Dy-Hg",
"density": 13.134708163076818,
"density_atomic": 0.041398490809219035,
"volume": 193.2437594613589,
"volume_molar": 14.546764005848566,
"formula_full": "Dy2 Hg6",
"formula_reduced": "DyHg3",
"formula_anonymous": "AB3",
"energy": -13.82620095,
"energy_per_atom": -1.72827511875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -13.82620095,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004249,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:30.078000Z",
"spacegroup": 194
},
{
"id": "mp-1223645",
"created_at": "2022-09-04T14:39:16.943741Z",
"structure_string": "La12 Ga6 Co22\n1.0\n-4.060101 4.060101 11.336316\n4.060101 -4.060101 11.336316\n4.060101 4.060101 -11.336316\nLa Ga Co\n12 6 22\ndirect\n0.600880 0.600880 0.000000 La\n0.100880 0.100880 0.000000 La\n0.397568 0.397568 0.000000 La\n0.897568 0.897568 0.000000 La\n0.483685 0.983685 0.831835 La\n0.151849 0.651849 0.168165 La\n0.983685 0.151849 0.500000 La\n0.651849 0.483685 0.500000 La\n0.517145 0.017145 0.159780 La\n0.857365 0.357365 0.840220 La\n0.017145 0.857365 0.500000 La\n0.357365 0.517145 0.500000 La\n0.249474 0.249474 0.000000 Ga\n0.749474 0.749474 0.000000 Ga\n0.213212 0.713212 0.743451 Ga\n0.969761 0.469761 0.256549 Ga\n0.713212 0.969761 0.500000 Ga\n0.469761 0.213212 0.500000 Ga\n0.497591 0.997591 0.500000 Co\n0.997591 0.497591 0.500000 Co\n0.622113 0.122113 0.858514 Co\n0.263599 0.763599 0.141486 Co\n0.122113 0.263599 0.500000 Co\n0.763599 0.622113 0.500000 Co\n0.383246 0.883246 0.153368 Co\n0.729878 0.229878 0.846632 Co\n0.883246 0.729878 0.500000 Co\n0.229878 0.383246 0.500000 Co\n0.564329 0.709156 0.277624 Co\n0.431532 0.286705 0.722376 Co\n0.064329 0.786705 0.855173 Co\n0.931532 0.209156 0.144827 Co\n0.286705 0.564329 0.855173 Co\n0.709156 0.431532 0.144827 Co\n0.209156 0.064329 0.277624 Co\n0.786705 0.931532 0.722376 Co\n0.797555 0.297555 0.274201 Co\n0.023355 0.523355 0.725799 Co\n0.297555 0.023355 0.500000 Co\n0.523355 0.797555 0.500000 Co\n",
"nsites": 40,
"nelements": 3,
"elements": [
"La",
"Ga",
"Co"
],
"chemical_system": "Co-Ga-La",
"density": 7.512472981119293,
"density_atomic": 0.053512394174229545,
"volume": 747.4903826908788,
"volume_molar": 11.25373075327685,
"formula_full": "La12 Ga6 Co22",
"formula_reduced": "La6Ga3Co11",
"formula_anonymous": "A3B6C11",
"energy": -242.67317483,
"energy_per_atom": -6.06682937075,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -242.67317483,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 21.7802456,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:32.291000Z",
"spacegroup": 108
},
{
"id": "mp-1275809",
"created_at": "2022-09-04T14:39:16.961955Z",
"structure_string": "Li2 Fe2 W2 Cl2 O8\n1.0\n5.130515 0.000057 -0.166344\n0.000083 7.085172 0.000293\n-0.048813 0.000300 7.166659\nLi Fe W Cl O\n2 2 2 2 8\ndirect\n0.000731 0.994253 0.995363 Li\n0.000742 0.505765 0.995382 Li\n0.685419 0.250015 0.748074 Fe\n0.315845 0.750006 0.249915 Fe\n0.499954 0.750001 0.764973 W\n0.499029 0.249991 0.236264 W\n0.191499 0.250006 0.778901 Cl\n0.809556 0.749988 0.225280 Cl\n0.746279 0.250005 0.058700 O\n0.245725 0.750005 0.938982 O\n0.659539 0.249972 0.463820 O\n0.344582 0.750001 0.536874 O\n0.294283 0.040894 0.209053 O\n0.706260 0.957502 0.794662 O\n0.706267 0.542493 0.794701 O\n0.294290 0.459102 0.209055 O\n",
"nsites": 16,
"nelements": 5,
"elements": [
"Li",
"Fe",
"W",
"Cl",
"O"
],
"chemical_system": "Cl-Fe-Li-O-W",
"density": 4.412849811590923,
"density_atomic": 0.061431030534450926,
"volume": 260.45468976834263,
"volume_molar": 9.803092521169319,
"formula_full": "Li2 Fe2 W2 Cl2 O8",
"formula_reduced": "LiFeWClO4",
"formula_anonymous": "ABCDE4",
"energy": -122.15068315,
"energy_per_atom": -7.634417696875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -102.03868315,
"band_gap": 3.3841,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0003154,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:36.919000Z",
"spacegroup": 6
},
{
"id": "mp-1362378",
"created_at": "2022-09-04T14:39:16.902871Z",
"structure_string": "Li4 Ti1 Fe3 Sn2 P6 O24\n1.0\n8.531176 0.000000 0.000000\n-4.216105 7.555735 0.000000\n-0.208938 -4.855125 7.920522\nLi Ti Fe Sn P O\n4 1 3 2 6 24\ndirect\n0.532166 0.130470 0.671558 Li\n0.541242 0.914327 0.165485 Li\n0.191038 0.293846 0.164164 Li\n0.946527 0.642321 0.163644 Li\n0.695743 0.839225 0.453564 Ti\n0.307398 0.152481 0.523465 Fe\n0.665472 0.352061 0.003406 Fe\n0.316379 0.653813 0.038092 Fe\n0.035297 0.021323 0.923615 Sn\n0.972023 0.502260 0.572885 Sn\n0.205209 0.749284 0.759272 P\n0.789885 0.037345 0.747593 P\n0.506739 0.552759 0.262198 P\n0.189368 0.952228 0.264561 P\n0.780033 0.236424 0.270531 P\n0.489826 0.447497 0.760787 P\n0.701477 0.189106 0.144371 O\n0.701924 0.554921 0.130169 O\n0.171300 0.907950 0.732227 O\n0.324937 0.152944 0.137490 O\n0.413365 0.803333 0.600707 O\n0.016966 0.556120 0.782538 O\n0.013164 0.122441 0.719919 O\n0.749849 0.195819 0.736274 O\n0.369419 0.396865 0.428101 O\n0.673811 0.466495 0.778031 O\n0.594928 0.747576 0.297059 O\n0.181223 0.952050 0.431434 O\n0.778828 0.956615 0.604354 O\n0.373794 0.249884 0.740476 O\n0.368786 0.537864 0.191935 O\n0.588058 0.598745 0.597420 O\n0.262523 0.827723 0.191307 O\n0.955293 0.855393 0.301822 O\n0.978503 0.434860 0.200609 O\n0.606478 0.210489 0.442769 O\n0.631689 0.891755 0.924150 O\n0.839938 0.096165 0.299882 O\n0.330355 0.450238 0.920384 O\n0.209047 0.743984 0.921754 O\n",
"nsites": 40,
"nelements": 6,
"elements": [
"Li",
"Ti",
"Fe",
"Sn",
"P",
"O"
],
"chemical_system": "Fe-Li-O-P-Sn-Ti",
"density": 3.4164120589583002,
"density_atomic": 0.07834667455464711,
"volume": 510.5513441045905,
"volume_molar": 7.6865301485126,
"formula_full": "Li4 Ti1 Fe3 Sn2 P6 O24",
"formula_reduced": "Li4TiFe3Sn2(PO4)6",
"formula_anonymous": "AB2C3D4E6F24",
"energy": -152.88691396,
"energy_per_atom": -3.8221728489999998,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -134.95891396,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0394013,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.491000Z",
"spacegroup": 1
},
{
"id": "mp-1096913",
"created_at": "2022-09-04T14:39:16.908245Z",
"structure_string": "Cr4 N8\n1.0\n5.563878 0.000000 0.000000\n0.000000 5.655332 0.000000\n0.000000 0.000000 7.856894\nCr N\n4 8\ndirect\n0.997055 0.531004 0.871671 Cr\n0.497055 0.468996 0.128329 Cr\n0.497055 0.968996 0.371671 Cr\n0.997055 0.031004 0.628329 Cr\n0.261312 0.497568 0.999128 N\n0.761312 0.502432 0.000872 N\n0.761312 0.002432 0.499128 N\n0.261312 0.997568 0.500872 N\n0.491643 0.691361 0.276584 N\n0.991643 0.308639 0.723416 N\n0.991643 0.808639 0.776584 N\n0.491643 0.191361 0.223416 N\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Cr",
"N"
],
"chemical_system": "Cr-N",
"density": 2.149631646521311,
"density_atomic": 0.04853942730041638,
"volume": 247.2217054752325,
"volume_molar": 12.406699244159274,
"formula_full": "Cr4 N8",
"formula_reduced": "CrN2",
"formula_anonymous": "AB2",
"energy": -106.63547367,
"energy_per_atom": -8.8862894725,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -103.74747367,
"band_gap": 0.1268,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.4e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:33.613000Z",
"spacegroup": 33
},
{
"id": "mp-1176505",
"created_at": "2022-09-04T14:39:16.909936Z",
"structure_string": "Lu4 H4 O8\n1.0\n5.383009 0.000000 0.000000\n0.000000 5.833498 0.000000\n0.000000 1.871397 5.531567\nLu H O\n4 4 8\ndirect\n0.484688 0.234144 0.253671 Lu\n0.015312 0.234144 0.753671 Lu\n0.984688 0.765856 0.246329 Lu\n0.515312 0.765856 0.746329 Lu\n0.971776 0.277578 0.267797 H\n0.471776 0.722422 0.232203 H\n0.528224 0.277578 0.767797 H\n0.028224 0.722422 0.732203 H\n0.137787 0.132596 0.126962 O\n0.362213 0.132596 0.626962 O\n0.864832 0.366437 0.358589 O\n0.364832 0.633563 0.141411 O\n0.635168 0.366437 0.858589 O\n0.135168 0.633563 0.641411 O\n0.637787 0.867404 0.373038 O\n0.862213 0.867404 0.873038 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Lu",
"H",
"O"
],
"chemical_system": "H-Lu-O",
"density": 7.952711984421803,
"density_atomic": 0.09211230419855429,
"volume": 173.70100703930845,
"volume_molar": 6.537824465902915,
"formula_full": "Lu4 H4 O8",
"formula_reduced": "LuHO2",
"formula_anonymous": "ABC2",
"energy": -119.99969733,
"energy_per_atom": -7.499981083125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -114.50369733,
"band_gap": 4.9326,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.36e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41.271000Z",
"spacegroup": 14
},
{
"id": "mp-752571",
"created_at": "2022-09-04T14:39:16.911491Z",
"structure_string": "Li5 Co7 O3 F13\n1.0\n6.067196 0.000000 0.000000\n-3.033482 5.337663 0.000000\n-3.014822 -1.808267 9.912452\nLi Co O F\n5 7 3 13\ndirect\n0.732794 0.335628 0.128240 Li\n0.996187 0.009549 0.987644 Li\n0.764496 0.874727 0.635323 Li\n0.015459 0.540816 0.497440 Li\n0.877950 0.438218 0.810127 Li\n0.381135 0.705125 0.065406 Co\n0.371471 0.433049 0.314427 Co\n0.375896 0.937967 0.312909 Co\n0.873605 0.936595 0.312336 Co\n0.356006 0.160157 0.567273 Co\n0.363727 0.945913 0.805453 Co\n0.364571 0.420326 0.804432 Co\n0.604853 0.010169 0.201754 O\n0.142106 0.863202 0.422820 O\n0.154604 0.078414 0.694964 O\n0.130350 0.549073 0.190033 F\n0.603010 0.547407 0.188811 F\n0.614624 0.793731 0.435131 F\n0.127730 0.074308 0.185711 F\n0.613956 0.320586 0.438482 F\n0.135989 0.324392 0.433570 F\n0.635971 0.075766 0.699469 F\n0.622701 0.534999 0.691825 F\n0.627845 0.311673 0.929438 F\n0.146910 0.352295 0.938617 F\n0.136777 0.571863 0.698982 F\n0.131522 0.804998 0.934224 F\n0.597752 0.799053 0.925158 F\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Co",
"O",
"F"
],
"chemical_system": "Co-F-Li-O",
"density": 3.8393564865950522,
"density_atomic": 0.08722435335290571,
"volume": 321.0112649011371,
"volume_molar": 6.904196509929626,
"formula_full": "Li5 Co7 O3 F13",
"formula_reduced": "Li5Co7O3F13",
"formula_anonymous": "A3B5C7D13",
"energy": -163.52009837999998,
"energy_per_atom": -5.840003513571427,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -143.98709838,
"band_gap": 1.804,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 21.0017406,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:40.878000Z",
"spacegroup": 1
},
{
"id": "mp-1245828",
"created_at": "2022-09-04T14:39:16.918531Z",
"structure_string": "Ce3 Sn1 N1\n1.0\n5.878219 0.000000 0.000000\n0.000000 5.878219 0.000000\n0.000000 0.000000 5.878219\nCe Sn N\n3 1 1\ndirect\n0.500000 0.500000 0.000000 Ce\n0.000000 0.500000 0.500000 Ce\n0.500000 0.000000 0.500000 Ce\n0.500000 0.500000 0.500000 Sn\n0.000000 0.000000 0.000000 N\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Ce",
"Sn",
"N"
],
"chemical_system": "Ce-N-Sn",
"density": 4.521554301822287,
"density_atomic": 0.024616863514311475,
"volume": 203.11279692854276,
"volume_molar": 24.463477065219603,
"formula_full": "Ce3 Sn1 N1",
"formula_reduced": "Ce3SnN",
"formula_anonymous": "ABC3",
"energy": -23.73254902,
"energy_per_atom": -4.746509804,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -23.37154902,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.8073011,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:35.262000Z",
"spacegroup": 221
},
{
"id": "mp-4483",
"created_at": "2022-09-04T14:39:16.924892Z",
"structure_string": "Ag1 As1 Se2\n1.0\n6.673690 -1.962687 0.000000\n6.673690 1.962687 0.000000\n6.096477 0.000000 3.350111\nAg As Se\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ag\n0.000000 0.000000 0.000000 As\n0.745336 0.745336 0.745336 Se\n0.254664 0.254664 0.254664 Se\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ag",
"As",
"Se"
],
"chemical_system": "Ag-As-Se",
"density": 6.446551481834724,
"density_atomic": 0.04557783832881984,
"volume": 87.76195069064332,
"volume_molar": 13.212870510780832,
"formula_full": "Ag1 As1 Se2",
"formula_reduced": "AgAsSe2",
"formula_anonymous": "ABC2",
"energy": -15.67678251,
"energy_per_atom": -3.9191956275,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -14.73278251,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000356,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:43.627000Z",
"spacegroup": 166
},
{
"id": "mp-756125",
"created_at": "2022-09-04T14:39:16.929219Z",
"structure_string": "Li4 Mn2 Fe2 B4 O12\n1.0\n5.228460 0.002583 0.016314\n2.597354 4.537960 -0.017692\n-0.185485 0.316413 10.442802\nLi Mn Fe B O\n4 2 2 4 12\ndirect\n0.322459 0.651999 0.331857 Li\n0.347985 0.677593 0.831853 Li\n0.652716 0.337138 0.584179 Li\n0.662834 0.347360 0.084190 Li\n0.993731 0.671880 0.616037 Mn\n0.328220 0.006263 0.116018 Mn\n0.682597 0.003913 0.867770 Fe\n0.996146 0.317397 0.367670 Fe\n0.002499 0.339211 0.873537 B\n0.661033 0.997308 0.373519 B\n0.333869 0.004569 0.624562 B\n0.995508 0.666075 0.124591 B\n0.070067 0.246173 0.580616 O\n0.753890 0.929985 0.080685 O\n0.257551 0.070600 0.902187 O\n0.929488 0.742264 0.402183 O\n0.021854 0.584504 0.833939 O\n0.415302 0.978161 0.333885 O\n0.576424 0.039138 0.655857 O\n0.960898 0.423597 0.155854 O\n0.270302 0.641524 0.139413 O\n0.358517 0.729678 0.639389 O\n0.637935 0.272145 0.388158 O\n0.727576 0.362122 0.888254 O\n",
"nsites": 24,
"nelements": 5,
"elements": [
"Li",
"Mn",
"Fe",
"B",
"O"
],
"chemical_system": "B-Fe-Li-Mn-O",
"density": 3.2476951138113637,
"density_atomic": 0.09686874211828268,
"volume": 247.75794002460077,
"volume_molar": 6.216804955149099,
"formula_full": "Li4 Mn2 Fe2 B4 O12",
"formula_reduced": "Li2MnFe(BO3)2",
"formula_anonymous": "ABC2D2E6",
"energy": -187.08714544,
"energy_per_atom": -7.795297726666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -170.99514544,
"band_gap": 2.9413,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 9e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:32.086000Z",
"spacegroup": 9
},
{
"id": "mp-1265277",
"created_at": "2022-09-04T14:39:16.932533Z",
"structure_string": "Ca12 Mn8 Si12 O48\n1.0\n9.946672 -0.189497 -3.632722\n-5.028039 8.708819 -3.323275\n-0.109406 0.189497 10.588720\nCa Mn Si O\n12 8 12 48\ndirect\n0.378878 0.750000 0.128878 Ca\n0.121122 0.250000 0.371122 Ca\n0.378878 0.128878 0.250000 Ca\n0.121122 0.371122 0.750000 Ca\n0.878878 0.750000 0.628878 Ca\n0.750000 0.125000 0.375000 Ca\n0.750000 0.625000 0.875000 Ca\n0.621122 0.250000 0.871122 Ca\n0.250000 0.875000 0.625000 Ca\n0.878878 0.628878 0.250000 Ca\n0.621122 0.871122 0.750000 Ca\n0.250000 0.375000 0.125000 Ca\n0.000000 0.000000 0.000000 Mn\n0.000000 0.500000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.000000 0.500000 0.500000 Mn\n0.500000 0.000000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.500000 0.000000 0.000000 Mn\n0.250000 0.125000 0.875000 Si\n0.750000 0.875000 0.125000 Si\n0.374400 0.250000 0.624400 Si\n0.625600 0.375600 0.250000 Si\n0.125600 0.750000 0.875600 Si\n0.874400 0.124400 0.750000 Si\n0.750000 0.375000 0.625000 Si\n0.374400 0.624400 0.750000 Si\n0.125600 0.875600 0.250000 Si\n0.874400 0.250000 0.124400 Si\n0.625600 0.750000 0.375600 Si\n0.250000 0.625000 0.375000 Si\n0.298975 0.493987 0.386962 O\n0.011116 0.298654 0.891657 O\n0.118583 0.607594 0.918040 O\n0.201025 0.587986 0.195012 O\n0.201025 0.113038 0.006013 O\n0.593004 0.201346 0.212462 O\n0.607026 0.195012 0.493987 O\n0.189554 0.200544 0.581960 O\n0.892974 0.386962 0.587986 O\n0.310446 0.918040 0.299456 O\n0.906996 0.287538 0.298654 O\n0.011116 0.212462 0.119457 O\n0.189554 0.489010 0.607594 O\n0.593004 0.891657 0.380543 O\n0.118583 0.010990 0.200544 O\n0.488884 0.608343 0.201346 O\n0.381417 0.581960 0.892406 O\n0.892974 0.006013 0.304988 O\n0.607026 0.912014 0.113038 O\n0.107026 0.613038 0.412014 O\n0.906996 0.119457 0.608343 O\n0.381417 0.299456 0.489010 O\n0.310446 0.892406 0.010990 O\n0.298975 0.304988 0.912014 O\n0.701025 0.506013 0.613038 O\n0.988884 0.701346 0.108343 O\n0.881417 0.392406 0.081960 O\n0.798975 0.412014 0.804988 O\n0.798975 0.886962 0.993987 O\n0.406996 0.798654 0.787538 O\n0.392974 0.804988 0.506013 O\n0.810446 0.799456 0.418040 O\n0.701025 0.695012 0.087986 O\n0.689554 0.107594 0.989010 O\n0.618583 0.700544 0.510990 O\n0.511116 0.619457 0.712462 O\n0.093004 0.880543 0.391657 O\n0.392974 0.087986 0.886962 O\n0.107026 0.993987 0.695012 O\n0.618583 0.418040 0.107594 O\n0.511116 0.391657 0.798654 O\n0.881417 0.989010 0.799456 O\n0.406996 0.108343 0.619457 O\n0.810446 0.510990 0.392406 O\n0.988884 0.787538 0.880543 O\n0.093004 0.712462 0.701346 O\n0.689554 0.081960 0.700544 O\n0.488884 0.380543 0.287538 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Ca",
"Mn",
"Si",
"O"
],
"chemical_system": "Ca-Mn-O-Si",
"density": 3.6824345920291317,
"density_atomic": 0.08759051337176231,
"volume": 913.34091924378,
"volume_molar": 6.875334471942295,
"formula_full": "Ca12 Mn8 Si12 O48",
"formula_reduced": "Ca3Mn2(SiO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -645.4314946500001,
"energy_per_atom": -8.067893683125002,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -599.11149465,
"band_gap": 1.1067999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 32.005086,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.822000Z",
"spacegroup": 142
}
]
}