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=is_theoretical&page=11537",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_theoretical&page=11535",
"results": [
{
"id": "mp-1219218",
"created_at": "2022-09-04T14:46:14.773476Z",
"structure_string": "Sm2 V1 Fe16\n1.0\n4.822786 -4.250132 0.000000\n4.822786 4.250132 0.000000\n1.077311 0.000000 6.337372\nSm V Fe\n2 1 16\ndirect\n0.658848 0.658848 0.658848 Sm\n0.345045 0.345045 0.345045 Sm\n0.090904 0.090904 0.090904 V\n0.340116 0.340116 0.843895 Fe\n0.843895 0.340116 0.340116 Fe\n0.340116 0.843895 0.340116 Fe\n0.660299 0.660299 0.155723 Fe\n0.155723 0.660299 0.660299 Fe\n0.660299 0.155723 0.660299 Fe\n0.001072 0.001072 0.499568 Fe\n0.499568 0.001072 0.001072 Fe\n0.001072 0.499568 0.001072 Fe\n0.704343 0.294671 0.999412 Fe\n0.999412 0.704343 0.294671 Fe\n0.294671 0.999412 0.704343 Fe\n0.999412 0.294671 0.704343 Fe\n0.704343 0.999412 0.294671 Fe\n0.294671 0.704343 0.999412 Fe\n0.906190 0.906190 0.906190 Fe\n",
"nsites": 19,
"nelements": 3,
"elements": [
"Sm",
"V",
"Fe"
],
"chemical_system": "Fe-Sm-V",
"density": 7.9587002972344765,
"density_atomic": 0.0731331019606455,
"volume": 259.800274986617,
"volume_molar": 8.234493818190078,
"formula_full": "Sm2 V1 Fe16",
"formula_reduced": "Sm2VFe16",
"formula_anonymous": "AB2C16",
"energy": -154.20537527,
"energy_per_atom": -8.116072382631579,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -154.20537527,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 33.2728091,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:26.128000Z",
"spacegroup": 160
},
{
"id": "mp-861643",
"created_at": "2022-09-04T14:46:14.780102Z",
"structure_string": "Ca1 La1 Mg2\n1.0\n0.000000 3.962962 3.962962\n3.962962 0.000000 3.962962\n3.962962 3.962962 0.000000\nCa La Mg\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ca\n0.000000 0.000000 0.000000 La\n0.250000 0.250000 0.250000 Mg\n0.750000 0.750000 0.750000 Mg\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ca",
"La",
"Mg"
],
"chemical_system": "Ca-La-Mg",
"density": 3.036121695122235,
"density_atomic": 0.03213440564676034,
"volume": 124.47717390420334,
"volume_molar": 18.740476566452784,
"formula_full": "Ca1 La1 Mg2",
"formula_reduced": "CaLaMg2",
"formula_anonymous": "ABC2",
"energy": -10.58199081,
"energy_per_atom": -2.6454977025,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -10.58199081,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0285008,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:26.672000Z",
"spacegroup": 225
},
{
"id": "mp-1212418",
"created_at": "2022-09-04T14:46:14.783042Z",
"structure_string": "In3 As1 F6\n1.0\n-4.113586 -7.157346 1.004705\n-2.816970 6.461317 -0.429415\n0.624826 1.045267 -6.950923\nIn As F\n3 1 6\ndirect\n0.000000 0.000000 0.500000 In\n0.500000 0.500000 0.000000 In\n0.000000 0.500000 0.000000 In\n0.000000 0.000000 0.000000 As\n0.031722 0.250863 0.781538 F\n0.968278 0.749137 0.218462 F\n0.808999 0.720889 0.789529 F\n0.191001 0.279111 0.210471 F\n0.752765 0.961492 0.058551 F\n0.247235 0.038508 0.941449 F\n",
"nsites": 10,
"nelements": 3,
"elements": [
"In",
"As",
"F"
],
"chemical_system": "As-F-In",
"density": 2.7855446157749806,
"density_atomic": 0.03145108831720285,
"volume": 317.95402115004987,
"volume_molar": 19.147638705736178,
"formula_full": "In3 As1 F6",
"formula_reduced": "In3AsF6",
"formula_anonymous": "AB3C6",
"energy": -43.93964611,
"energy_per_atom": -4.3939646109999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -41.16764611,
"band_gap": 2.9287,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0020209,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:29.048000Z",
"spacegroup": 2
},
{
"id": "mp-1237135",
"created_at": "2022-09-04T14:46:14.784740Z",
"structure_string": "Y6 Mo1 O12\n1.0\n0.807551 -0.417643 -9.671053\n-3.292363 -5.399338 -1.129840\n-3.605475 5.281870 1.220213\nY Mo O\n6 1 12\ndirect\n0.991823 0.703473 0.300423 Y\n0.008177 0.296527 0.699577 Y\n0.664610 0.064958 0.202498 Y\n0.335390 0.935042 0.797502 Y\n0.733302 0.732516 0.621885 Y\n0.266698 0.267484 0.378115 Y\n0.000000 0.000000 0.000000 Mo\n0.973383 0.943919 0.677139 O\n0.026617 0.056081 0.322861 O\n0.964395 0.677100 0.916057 O\n0.035605 0.322900 0.083943 O\n0.799133 0.065464 0.967944 O\n0.200867 0.934536 0.032056 O\n0.555904 0.833664 0.790703 O\n0.444096 0.166336 0.209297 O\n0.790584 0.362919 0.501107 O\n0.209416 0.637081 0.498893 O\n0.753329 0.782955 0.312965 O\n0.246671 0.217045 0.687035 O\n",
"nsites": 19,
"nelements": 3,
"elements": [
"Y",
"Mo",
"O"
],
"chemical_system": "Mo-O-Y",
"density": 3.8685366620691495,
"density_atomic": 0.053890658999796025,
"volume": 352.5657387131212,
"volume_molar": 11.174739503598932,
"formula_full": "Y6 Mo1 O12",
"formula_reduced": "Y6MoO12",
"formula_anonymous": "AB6C12",
"energy": -173.12933337,
"energy_per_atom": -9.112070177368421,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -161.68333337,
"band_gap": 2.1663,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010939,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:27.685000Z",
"spacegroup": 2
},
{
"id": "mp-1181927",
"created_at": "2022-09-04T14:46:14.713294Z",
"structure_string": "Ca1 Y1 Cu3 Se4\n1.0\n6.157631 0.000000 0.000000\n0.000000 6.157631 0.000000\n0.000000 0.000000 6.157631\nCa Y Cu Se\n1 1 3 4\ndirect\n0.500000 0.500000 0.500000 Ca\n0.000000 0.000000 0.000000 Y\n0.000000 0.500000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.500000 0.000000 0.000000 Cu\n0.243214 0.243214 0.243214 Se\n0.756786 0.756786 0.243214 Se\n0.243214 0.756786 0.756786 Se\n0.756786 0.243214 0.756786 Se\n",
"nsites": 9,
"nelements": 4,
"elements": [
"Ca",
"Y",
"Cu",
"Se"
],
"chemical_system": "Ca-Cu-Se-Y",
"density": 4.519575027508517,
"density_atomic": 0.03854797152716353,
"volume": 233.4753203202401,
"volume_molar": 15.622458255050823,
"formula_full": "Ca1 Y1 Cu3 Se4",
"formula_reduced": "CaYCu3Se4",
"formula_anonymous": "ABC3D4",
"energy": -43.88455133,
"energy_per_atom": -4.876061258888889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -41.99655133,
"band_gap": 1.6731000000000005,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 4.71e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:25.455000Z",
"spacegroup": 215
},
{
"id": "mp-850536",
"created_at": "2022-09-04T14:46:14.728401Z",
"structure_string": "Ba2 Ga24 O38\n1.0\n2.944697 -5.100366 0.000000\n2.944697 5.100366 0.000000\n0.000000 0.000000 23.297605\nBa Ga O\n2 24 38\ndirect\n0.333333 0.666667 0.749187 Ba\n0.666667 0.333333 0.249187 Ba\n0.169065 0.830935 0.891916 Ga\n0.167436 0.832564 0.608924 Ga\n0.333333 0.666667 0.310540 Ga\n0.167436 0.334873 0.608924 Ga\n0.333333 0.666667 0.472882 Ga\n0.169065 0.338130 0.891916 Ga\n0.000000 0.000000 0.000335 Ga\n0.000000 0.000000 0.500335 Ga\n0.333333 0.666667 0.027568 Ga\n0.000000 0.000000 0.258950 Ga\n0.333333 0.666667 0.188796 Ga\n0.000000 0.000000 0.758950 Ga\n0.665127 0.832564 0.608924 Ga\n0.661870 0.830935 0.891916 Ga\n0.334873 0.167436 0.108924 Ga\n0.338130 0.169065 0.391916 Ga\n0.666667 0.333333 0.810540 Ga\n0.666667 0.333333 0.972882 Ga\n0.666667 0.333333 0.688796 Ga\n0.666667 0.333333 0.527568 Ga\n0.832564 0.665127 0.108924 Ga\n0.830935 0.661870 0.391916 Ga\n0.832564 0.167436 0.108924 Ga\n0.830935 0.169065 0.391916 Ga\n0.155599 0.844401 0.051725 O\n0.154840 0.845160 0.447540 O\n0.006170 0.503085 0.648608 O\n0.006862 0.503431 0.851606 O\n0.182108 0.817892 0.250781 O\n0.333333 0.666667 0.554827 O\n0.000000 0.000000 0.850321 O\n0.155599 0.311198 0.051725 O\n0.000000 0.000000 0.147640 O\n0.000000 0.000000 0.350321 O\n0.154840 0.309679 0.447540 O\n0.000000 0.000000 0.647640 O\n0.333333 0.666667 0.945222 O\n0.182108 0.364215 0.250781 O\n0.496915 0.993830 0.648608 O\n0.496569 0.993138 0.851606 O\n0.635785 0.817892 0.250781 O\n0.311198 0.155599 0.551725 O\n0.309679 0.154840 0.947540 O\n0.496915 0.503085 0.648608 O\n0.496569 0.503431 0.851606 O\n0.503085 0.496915 0.148608 O\n0.503431 0.496569 0.351606 O\n0.688802 0.844401 0.051725 O\n0.690321 0.845160 0.447540 O\n0.364215 0.182108 0.750781 O\n0.503085 0.006170 0.148608 O\n0.666667 0.333333 0.445222 O\n0.844401 0.688802 0.551725 O\n0.666667 0.333333 0.054827 O\n0.845160 0.690321 0.947540 O\n0.817892 0.635785 0.750781 O\n0.503431 0.006862 0.351606 O\n0.817892 0.182108 0.750781 O\n0.993830 0.496915 0.148608 O\n0.993138 0.496569 0.351606 O\n0.844401 0.155599 0.551725 O\n0.845160 0.154840 0.947540 O\n",
"nsites": 64,
"nelements": 3,
"elements": [
"Ba",
"Ga",
"O"
],
"chemical_system": "Ba-Ga-O",
"density": 6.064903053600739,
"density_atomic": 0.09145274481531,
"volume": 699.8149714286742,
"volume_molar": 6.58497541234196,
"formula_full": "Ba2 Ga24 O38",
"formula_reduced": "BaGa12O19",
"formula_anonymous": "AB12C19",
"energy": -413.99408427,
"energy_per_atom": -6.46865756671875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -387.88808427,
"band_gap": 1.9291,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.000366,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:24.427000Z",
"spacegroup": 186
},
{
"id": "mp-1520482",
"created_at": "2022-09-04T14:46:14.745896Z",
"structure_string": "K1 Eu1 Fe1 Sn1 O6\n1.0\n-0.000000 -4.013220 -4.013220\n4.013220 0.000000 -4.013220\n4.013220 -4.013220 0.000000\nK Eu Fe Sn O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 Eu\n-0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500000 Sn\n0.755494 0.244506 0.244506 O\n0.244506 0.755494 0.755494 O\n0.755494 0.244506 0.755494 O\n0.244506 0.755494 0.244506 O\n0.755494 0.755494 0.244506 O\n0.244506 0.244506 0.755494 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"K",
"Eu",
"Fe",
"Sn",
"O"
],
"chemical_system": "Eu-Fe-K-O-Sn",
"density": 5.929511117118586,
"density_atomic": 0.07735548272855207,
"volume": 129.27331906247647,
"volume_molar": 7.785021239066246,
"formula_full": "K1 Eu1 Fe1 Sn1 O6",
"formula_reduced": "KEuFeSnO6",
"formula_anonymous": "ABCDE6",
"energy": -73.55420859,
"energy_per_atom": -7.3554208590000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -67.17620859,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0003819,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:29.120000Z",
"spacegroup": 216
},
{
"id": "mp-1216307",
"created_at": "2022-09-04T14:46:14.747566Z",
"structure_string": "V4 Si4 Ni4\n1.0\n2.385899 -4.082644 0.000000\n2.385899 4.082644 0.000000\n0.000000 0.000000 7.348461\nV Si Ni\n4 4 4\ndirect\n0.332868 0.667132 0.187299 V\n0.663318 0.336682 0.322187 V\n0.663318 0.336682 0.677813 V\n0.332868 0.667132 0.812701 V\n0.833722 0.166278 0.000000 Si\n0.171093 0.344811 0.500000 Si\n0.655189 0.828907 0.500000 Si\n0.170894 0.829106 0.500000 Si\n0.996946 0.003054 0.260283 Ni\n0.996946 0.003054 0.739717 Ni\n0.835155 0.652259 0.000000 Ni\n0.347741 0.164845 0.000000 Ni\n",
"nsites": 12,
"nelements": 3,
"elements": [
"V",
"Si",
"Ni"
],
"chemical_system": "Ni-Si-V",
"density": 6.389802103731472,
"density_atomic": 0.0838226313106403,
"volume": 143.15942857399588,
"volume_molar": 7.184385249948077,
"formula_full": "V4 Si4 Ni4",
"formula_reduced": "VSiNi",
"formula_anonymous": "ABC",
"energy": -85.9806701,
"energy_per_atom": -7.165055841666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -86.2646701,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000897,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:32.998000Z",
"spacegroup": 38
},
{
"id": "mp-1027866",
"created_at": "2022-09-04T14:46:14.749273Z",
"structure_string": "Mg14 Zr1 B1\n1.0\n6.296795 0.000000 0.000000\n-3.148398 5.453184 0.000000\n0.000000 -0.000000 9.993499\nMg Zr B\n14 1 1\ndirect\n0.177004 0.838501 0.125000 Mg\n0.161641 0.830820 0.625000 Mg\n0.661499 0.322996 0.125000 Mg\n0.669180 0.338359 0.625000 Mg\n0.661499 0.838501 0.125000 Mg\n0.669180 0.830820 0.625000 Mg\n0.323614 0.176386 0.386079 Mg\n0.323614 0.176386 0.863921 Mg\n0.323614 0.647228 0.386079 Mg\n0.323614 0.647228 0.863921 Mg\n0.852772 0.176386 0.386079 Mg\n0.852772 0.176386 0.863921 Mg\n0.833333 0.666667 0.365732 Mg\n0.833333 0.666667 0.884268 Mg\n0.166667 0.333333 0.125000 Zr\n0.166667 0.333333 0.625000 B\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mg",
"Zr",
"B"
],
"chemical_system": "B-Mg-Zr",
"density": 2.1403444291311455,
"density_atomic": 0.046626487809322256,
"volume": 343.152588833874,
"volume_molar": 12.915707450724959,
"formula_full": "Mg14 Zr1 B1",
"formula_reduced": "Mg14ZrB",
"formula_anonymous": "ABC14",
"energy": -34.62386435,
"energy_per_atom": -2.163991521875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -34.62386435,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0088388,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:27.513000Z",
"spacegroup": 187
},
{
"id": "mp-1287893",
"created_at": "2022-09-04T14:46:14.750535Z",
"structure_string": "Sr8 Co4 Cl8 O8\n1.0\n4.193058 -3.999799 0.020225\n7.603626 3.948262 5.239615\n-3.953994 -0.050522 9.230887\nSr Co Cl O\n8 4 8 8\ndirect\n0.004297 0.392314 0.394634 Sr\n0.249600 0.644219 0.143323 Sr\n0.496555 0.893592 0.893151 Sr\n0.749281 0.143906 0.642835 Sr\n0.749303 0.357153 0.856106 Sr\n0.004375 0.605340 0.607741 Sr\n0.249756 0.856658 0.355798 Sr\n0.496591 0.106803 0.106421 Sr\n0.250792 0.249088 0.750910 Co\n0.501939 0.500823 0.499174 Co\n0.750615 0.749754 0.250266 Co\n0.996849 0.000339 0.999663 Co\n0.750052 0.572387 0.072609 Cl\n0.998622 0.820934 0.820593 Cl\n0.250087 0.070105 0.570494 Cl\n0.501102 0.320665 0.320422 Cl\n0.998665 0.179388 0.179079 Cl\n0.250122 0.429488 0.929912 Cl\n0.501133 0.679565 0.679354 Cl\n0.750026 0.927407 0.427593 Cl\n0.377508 0.373528 0.626482 O\n0.629746 0.626859 0.373150 O\n0.870269 0.873457 0.126531 O\n0.122528 0.126272 0.873733 O\n0.624900 0.124262 0.875718 O\n0.875267 0.375489 0.624523 O\n0.136235 0.621861 0.378127 O\n0.363789 0.878340 0.121659 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Sr",
"Co",
"Cl",
"O"
],
"chemical_system": "Cl-Co-O-Sr",
"density": 4.323565853674801,
"density_atomic": 0.05407052903429654,
"volume": 517.8421683693867,
"volume_molar": 11.13756581922881,
"formula_full": "Sr8 Co4 Cl8 O8",
"formula_reduced": "Sr2Co(ClO)2",
"formula_anonymous": "AB2C2D2",
"energy": -166.13588696000002,
"energy_per_atom": -5.933424534285715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -149.17588696,
"band_gap": 1.4438,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0429327,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:29.206000Z",
"spacegroup": 12
},
{
"id": "mp-35033",
"created_at": "2022-09-04T14:46:14.757778Z",
"structure_string": "Zn1 Fe5 O8\n1.0\n0.000000 4.292408 4.292408\n4.292408 0.000000 4.292408\n4.292408 4.292408 0.000000\nZn Fe O\n1 5 8\ndirect\n0.250000 0.250000 0.250000 Zn\n0.500000 0.500000 0.500000 Fe\n0.875114 0.374659 0.875114 Fe\n0.374659 0.875114 0.875114 Fe\n0.875114 0.875114 0.374659 Fe\n0.875114 0.875114 0.875114 Fe\n0.637649 0.637649 0.637649 O\n0.087054 0.637649 0.637649 O\n0.637649 0.637649 0.087054 O\n0.637649 0.087054 0.637649 O\n0.114724 0.655829 0.114724 O\n0.114724 0.114724 0.655829 O\n0.655829 0.114724 0.114724 O\n0.114724 0.114724 0.114724 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Zn",
"Fe",
"O"
],
"chemical_system": "Fe-O-Zn",
"density": 4.961770408425933,
"density_atomic": 0.08851055279728294,
"volume": 158.17322971718878,
"volume_molar": 6.803867527290898,
"formula_full": "Zn1 Fe5 O8",
"formula_reduced": "ZnFe5O8",
"formula_anonymous": "AB5C8",
"energy": -106.77715842,
"energy_per_atom": -7.626939887142858,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -90.00115842,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.0000072,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:28.585000Z",
"spacegroup": 216
},
{
"id": "mp-1307869",
"created_at": "2022-09-04T14:46:14.758104Z",
"structure_string": "Mg4 Mn8 O16\n1.0\n6.048933 0.006816 0.048394\n-3.018518 5.238110 -0.054122\n-2.946941 -1.807307 9.871392\nMg Mn O\n4 8 16\ndirect\n0.993437 0.518402 0.500914 Mg\n0.983873 0.005987 0.000343 Mg\n0.376034 0.437210 0.813060 Mg\n0.372970 0.939701 0.312398 Mg\n0.377139 0.935486 0.812057 Mn\n0.372464 0.438065 0.313231 Mn\n0.381216 0.192581 0.562482 Mn\n0.368806 0.681558 0.061553 Mn\n0.877045 0.437052 0.812457 Mn\n0.874693 0.939025 0.312829 Mn\n0.766772 0.866774 0.624038 Mn\n0.755358 0.360221 0.123828 Mn\n0.661566 0.099877 0.698124 O\n0.595529 0.537986 0.197286 O\n0.089738 0.777940 0.928340 O\n0.147719 0.339670 0.429016 O\n0.182430 0.074209 0.691230 O\n0.169197 0.569339 0.194242 O\n0.621520 0.297891 0.915673 O\n0.612736 0.795277 0.413530 O\n0.628135 0.521321 0.695658 O\n0.615230 0.013256 0.190575 O\n0.122699 0.345801 0.931281 O\n0.130438 0.858237 0.434834 O\n0.130259 0.574225 0.706957 O\n0.130150 0.079757 0.206894 O\n0.578759 0.802402 0.935061 O\n0.584090 0.310746 0.432110 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Mg",
"Mn",
"O"
],
"chemical_system": "Mg-Mn-O",
"density": 4.200193643572901,
"density_atomic": 0.08934315866512227,
"volume": 313.39836668356594,
"volume_molar": 6.740460993294745,
"formula_full": "Mg4 Mn8 O16",
"formula_reduced": "MgMn2O4",
"formula_anonymous": "AB2C4",
"energy": -223.6759873,
"energy_per_atom": -7.988428117857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -199.3399873,
"band_gap": 0.4418000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 32.0021423,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:29.045000Z",
"spacegroup": 9
}
]
}