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=updated_at&page=58",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=updated_at&page=56",
"results": [
{
"id": "mp-1104138",
"created_at": "2022-09-04T14:39:10.143809Z",
"structure_string": "Dy1 Mo6 Se8\n1.0\n4.824526 -4.765608 0.000000\n4.824526 4.765608 0.000000\n0.117115 0.000000 6.780365\nDy Mo Se\n1 6 8\ndirect\n0.000000 0.000000 0.000000 Dy\n0.766153 0.576956 0.441236 Mo\n0.441236 0.766153 0.576956 Mo\n0.576956 0.441236 0.766153 Mo\n0.233847 0.423044 0.558764 Mo\n0.558764 0.233847 0.423044 Mo\n0.423044 0.558764 0.233847 Mo\n0.763347 0.763347 0.763347 Se\n0.236653 0.236653 0.236653 Se\n0.244223 0.630035 0.877534 Se\n0.877534 0.244223 0.630035 Se\n0.630035 0.877534 0.244223 Se\n0.755777 0.369965 0.122466 Se\n0.122466 0.755777 0.369965 Se\n0.369965 0.122466 0.755777 Se\n",
"nsites": 15,
"nelements": 3,
"elements": [
"Dy",
"Mo",
"Se"
],
"chemical_system": "Dy-Mo-Se",
"density": 7.29552523263743,
"density_atomic": 0.04810998512679465,
"volume": 311.78558797029876,
"volume_molar": 12.517444651310011,
"formula_full": "Dy1 Mo6 Se8",
"formula_reduced": "Dy(Mo3Se4)2",
"formula_anonymous": "AB6C8",
"energy": -111.90206059,
"energy_per_atom": -7.460137372666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -108.12606059,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.2628184,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:24.363000Z",
"spacegroup": 148
},
{
"id": "mp-1095470",
"created_at": "2022-09-04T14:39:21.967169Z",
"structure_string": "Eu4 Zn2 Ge6\n1.0\n2.144203 -3.713868 0.000000\n2.144203 3.713868 0.000000\n0.000000 0.000000 17.720332\nEu Zn Ge\n4 2 6\ndirect\n0.000000 0.000000 0.371365 Eu\n0.000000 0.000000 0.628635 Eu\n0.000000 0.000000 0.871365 Eu\n0.000000 0.000000 0.128635 Eu\n0.333333 0.666667 0.250000 Zn\n0.666667 0.333333 0.750000 Zn\n0.333333 0.666667 0.750000 Ge\n0.666667 0.333333 0.250000 Ge\n0.333333 0.666667 0.475071 Ge\n0.666667 0.333333 0.524929 Ge\n0.666667 0.333333 0.975071 Ge\n0.333333 0.666667 0.024929 Ge\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Eu",
"Zn",
"Ge"
],
"chemical_system": "Eu-Ge-Zn",
"density": 6.9105574567693235,
"density_atomic": 0.042519390742840904,
"volume": 282.22417561381616,
"volume_molar": 14.163280928511336,
"formula_full": "Eu4 Zn2 Ge6",
"formula_reduced": "Eu2ZnGe3",
"formula_anonymous": "AB2C3",
"energy": -78.19287908,
"energy_per_atom": -6.516073256666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -78.19287908,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 27.9326828,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.363000Z",
"spacegroup": 194
},
{
"id": "mp-20261",
"created_at": "2022-09-04T14:39:31.559818Z",
"structure_string": "Mn1 Ga2 Se4\n1.0\n-2.858100 2.858100 5.485727\n2.858100 -2.858100 5.485727\n2.858100 2.858100 -5.485727\nMn Ga Se\n1 2 4\ndirect\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.000000 Ga\n0.250000 0.750000 0.500000 Ga\n0.400393 0.886889 0.019392 Se\n0.113111 0.132504 0.513504 Se\n0.618999 0.599607 0.486496 Se\n0.867496 0.381001 0.980608 Se\n",
"nsites": 7,
"nelements": 3,
"elements": [
"Mn",
"Ga",
"Se"
],
"chemical_system": "Ga-Mn-Se",
"density": 4.72673219358566,
"density_atomic": 0.039052515900349874,
"volume": 179.24581396655387,
"volume_molar": 15.420621747819448,
"formula_full": "Mn1 Ga2 Se4",
"formula_reduced": "Mn(GaSe2)2",
"formula_anonymous": "AB2C4",
"energy": -35.01316172,
"energy_per_atom": -5.001880245714285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -33.12516172,
"band_gap": 0.8566,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.9999162,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:24.366000Z",
"spacegroup": 82
},
{
"id": "mp-1174502",
"created_at": "2022-09-04T14:39:32.035381Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n1.456591 7.650381 0.000000\n-1.456591 7.650381 0.000000\n0.000000 3.446553 9.628471\nLi Mn Co O\n7 2 3 12\ndirect\n0.838374 0.838374 0.420981 Li\n0.834555 0.834555 0.914539 Li\n0.495888 0.495888 0.262471 Li\n0.504112 0.504112 0.737529 Li\n0.161626 0.161626 0.579019 Li\n0.165445 0.165445 0.085461 Li\n0.000000 0.000000 0.500000 Li\n0.339295 0.339295 0.658201 Mn\n0.660705 0.660705 0.341799 Mn\n0.332997 0.332997 0.167266 Co\n0.000000 0.000000 0.000000 Co\n0.667003 0.667003 0.832734 Co\n0.759196 0.759196 0.632999 O\n0.751722 0.751722 0.137659 O\n0.408542 0.408542 0.474481 O\n0.420602 0.420602 0.965505 O\n0.088669 0.088669 0.796231 O\n0.092325 0.092325 0.294518 O\n0.911331 0.911331 0.203769 O\n0.907675 0.907675 0.705482 O\n0.579398 0.579398 0.034495 O\n0.591458 0.591458 0.525519 O\n0.240804 0.240804 0.367001 O\n0.248278 0.248278 0.862341 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.080019012410365,
"density_atomic": 0.11184156434086498,
"volume": 214.5892731512055,
"volume_molar": 5.3845283687610355,
"formula_full": "Li7 Mn2 Co3 O12",
"formula_reduced": "Li7Mn2(CoO4)3",
"formula_anonymous": "A2B3C7D12",
"energy": -156.00895793,
"energy_per_atom": -6.500373247083334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -139.51495793,
"band_gap": 1.6012999999999995,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9334125,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.367000Z",
"spacegroup": 12
},
{
"id": "mp-601226",
"created_at": "2022-09-04T14:39:44.136825Z",
"structure_string": "Ba4 H8 C8 O16\n1.0\n6.947186 0.000000 0.000000\n0.000000 7.743995 0.000000\n0.000000 0.000000 10.349645\nBa H C O\n4 8 8 16\ndirect\n0.375883 0.591058 0.116670 Ba\n0.624117 0.091058 0.383330 Ba\n0.124117 0.408942 0.616670 Ba\n0.875883 0.908942 0.883330 Ba\n0.217146 0.248412 0.000870 H\n0.402764 0.961359 0.733372 H\n0.597236 0.461359 0.766628 H\n0.782854 0.748412 0.499130 H\n0.282854 0.751588 0.500870 H\n0.902764 0.538641 0.266628 H\n0.717146 0.251588 0.999130 H\n0.097236 0.038641 0.233372 H\n0.968573 0.409386 0.284061 C\n0.145473 0.314632 0.919296 C\n0.354527 0.685368 0.419296 C\n0.645473 0.185368 0.080704 C\n0.531427 0.590614 0.784061 C\n0.468573 0.090614 0.715939 C\n0.854527 0.814632 0.580704 C\n0.031427 0.909386 0.215939 C\n0.910995 0.328109 0.385965 O\n0.045615 0.220705 0.842972 O\n0.089005 0.828109 0.114035 O\n0.829065 0.975666 0.593759 O\n0.545615 0.279295 0.157028 O\n0.092965 0.356984 0.205229 O\n0.954385 0.720705 0.657028 O\n0.907035 0.856984 0.294771 O\n0.170935 0.475666 0.906241 O\n0.454385 0.779295 0.342972 O\n0.410995 0.171891 0.614035 O\n0.407035 0.643016 0.705229 O\n0.329065 0.524334 0.406241 O\n0.589005 0.671891 0.885965 O\n0.670935 0.024334 0.093759 O\n0.592965 0.143016 0.794771 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Ba",
"H",
"C",
"O"
],
"chemical_system": "Ba-C-H-O",
"density": 2.712234878402488,
"density_atomic": 0.06465514006045861,
"volume": 556.8002786218796,
"volume_molar": 9.314249036300494,
"formula_full": "Ba4 H8 C8 O16",
"formula_reduced": "BaH2(CO2)2",
"formula_anonymous": "AB2C2D4",
"energy": -249.93509155,
"energy_per_atom": -6.942641431944445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -238.94309155,
"band_gap": 4.0534,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004598,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.367000Z",
"spacegroup": 19
},
{
"id": "mp-632810",
"created_at": "2022-09-04T14:39:25.783809Z",
"structure_string": "Pr3 Ga10 Ni1\n1.0\n4.268016 0.000000 0.000000\n0.000000 4.319596 0.000000\n0.000000 0.000000 15.399241\nPr Ga Ni\n3 10 1\ndirect\n0.000000 0.500000 0.500000 Pr\n0.000000 0.000000 0.247070 Pr\n0.000000 0.000000 0.752930 Pr\n0.500000 0.500000 0.182911 Ga\n0.500000 0.500000 0.817089 Ga\n0.500000 0.500000 0.342022 Ga\n0.500000 0.500000 0.657978 Ga\n0.500000 0.000000 0.419132 Ga\n0.500000 0.000000 0.580868 Ga\n0.500000 0.000000 0.084829 Ga\n0.500000 0.000000 0.915171 Ga\n0.000000 0.500000 0.083696 Ga\n0.000000 0.500000 0.916304 Ga\n0.000000 0.000000 0.000000 Ni\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Pr",
"Ga",
"Ni"
],
"chemical_system": "Ga-Ni-Pr",
"density": 6.89388648644719,
"density_atomic": 0.049312787289309795,
"volume": 283.90202155607966,
"volume_molar": 12.212128113280471,
"formula_full": "Pr3 Ga10 Ni1",
"formula_reduced": "Pr3Ga10Ni",
"formula_anonymous": "AB3C10",
"energy": -58.19361315,
"energy_per_atom": -4.156686653571429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -58.19361315,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0255343,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:24.367000Z",
"spacegroup": 47
},
{
"id": "mp-631257",
"created_at": "2022-09-04T14:39:38.780503Z",
"structure_string": "As1 Se1 Br1\n1.0\n0.000000 3.414153 3.414153\n3.414153 0.000000 3.414153\n3.414153 3.414153 0.000000\nAs Se Br\n1 1 1\ndirect\n0.000000 0.000000 0.000000 As\n0.250000 0.250000 0.250000 Se\n0.500000 0.500000 0.500000 Br\n",
"nsites": 3,
"nelements": 3,
"elements": [
"As",
"Se",
"Br"
],
"chemical_system": "As-Br-Se",
"density": 4.877394910658751,
"density_atomic": 0.03769140448031669,
"volume": 79.59374402104513,
"volume_molar": 15.977491003671403,
"formula_full": "As1 Se1 Br1",
"formula_reduced": "AsSeBr",
"formula_anonymous": "ABC",
"energy": -9.12293319,
"energy_per_atom": -3.04097773,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -8.11693319,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011602,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.369000Z",
"spacegroup": 216
},
{
"id": "mp-1200484",
"created_at": "2022-09-04T14:39:15.896655Z",
"structure_string": "Na12 P8 O32\n1.0\n7.011821 0.000000 0.000000\n0.000000 9.458801 0.000000\n0.000000 7.689965 10.817717\nNa P O\n12 8 32\ndirect\n0.848814 0.334177 0.733490 Na\n0.651186 0.334177 0.233490 Na\n0.151186 0.665823 0.266510 Na\n0.348814 0.665823 0.766510 Na\n0.877287 0.997188 0.248239 Na\n0.622713 0.997188 0.748239 Na\n0.122713 0.002812 0.751761 Na\n0.377287 0.002812 0.251761 Na\n0.643492 0.706723 0.561492 Na\n0.856508 0.706723 0.061492 Na\n0.356508 0.293277 0.438508 Na\n0.143492 0.293277 0.938508 Na\n0.335426 0.337236 0.675596 P\n0.164574 0.337236 0.175596 P\n0.664574 0.662764 0.324404 P\n0.835426 0.662764 0.824404 P\n0.156082 0.684249 0.515341 P\n0.343918 0.684249 0.015341 P\n0.843918 0.315751 0.484659 P\n0.656082 0.315751 0.984659 P\n0.382231 0.207165 0.645997 O\n0.117769 0.207165 0.145997 O\n0.617769 0.792835 0.354003 O\n0.882231 0.792835 0.854003 O\n0.517106 0.399349 0.704930 O\n0.982894 0.399349 0.204930 O\n0.482894 0.600651 0.295070 O\n0.017106 0.600651 0.795070 O\n0.178803 0.273585 0.771767 O\n0.321197 0.273585 0.271767 O\n0.821197 0.726415 0.228233 O\n0.678803 0.726415 0.728233 O\n0.967219 0.631185 0.586492 O\n0.532781 0.631185 0.086492 O\n0.032781 0.368815 0.413508 O\n0.467219 0.368815 0.913508 O\n0.304904 0.757683 0.560303 O\n0.195096 0.757683 0.060303 O\n0.695096 0.242317 0.439697 O\n0.804904 0.242317 0.939697 O\n0.126186 0.798398 0.375958 O\n0.373814 0.798398 0.875958 O\n0.873814 0.201602 0.624042 O\n0.626186 0.201602 0.124042 O\n0.255536 0.508210 0.543443 O\n0.244464 0.508210 0.043443 O\n0.744464 0.491790 0.456557 O\n0.755536 0.491790 0.956557 O\n0.778202 0.027837 0.428455 O\n0.721798 0.027837 0.928455 O\n0.221798 0.972163 0.571545 O\n0.278202 0.972163 0.071545 O\n",
"nsites": 52,
"nelements": 3,
"elements": [
"Na",
"P",
"O"
],
"chemical_system": "Na-O-P",
"density": 2.3969490161657823,
"density_atomic": 0.07247710179395293,
"volume": 717.4679824785512,
"volume_molar": 8.309025348613556,
"formula_full": "Na12 P8 O32",
"formula_reduced": "Na3(PO4)2",
"formula_anonymous": "A2B3C8",
"energy": -328.0993614,
"energy_per_atom": -6.309603103846154,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -306.1153614,
"band_gap": 0.1419,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 11.9975525,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:24.370000Z",
"spacegroup": 14
},
{
"id": "mp-1235303",
"created_at": "2022-09-04T14:39:40.779844Z",
"structure_string": "Li1 Sb3 Te1 Cl1 O6\n1.0\n-4.181953 0.000000 0.000000\n-2.090976 -5.091701 6.859131\n2.090976 4.424338 6.383189\nLi Sb Te Cl O\n1 3 1 1 6\ndirect\n0.570579 0.800141 0.941300 Li\n0.675280 0.493585 0.844143 Sb\n0.296366 0.869800 0.462533 Sb\n0.683960 0.159541 0.527460 Sb\n0.319907 0.540510 0.180321 Te\n0.006633 0.515224 0.528491 Cl\n0.213326 0.509371 0.936022 O\n0.764609 0.560780 0.090000 O\n0.213346 0.087509 0.514201 O\n0.773413 0.936880 0.483705 O\n0.487737 0.286954 0.262428 O\n0.494845 0.739707 0.729395 O\n",
"nsites": 12,
"nelements": 5,
"elements": [
"Li",
"Sb",
"Te",
"Cl",
"O"
],
"chemical_system": "Cl-Li-O-Sb-Te",
"density": 3.988330356503124,
"density_atomic": 0.04565704993462643,
"volume": 262.82907058563956,
"volume_molar": 13.189947157389142,
"formula_full": "Li1 Sb3 Te1 Cl1 O6",
"formula_reduced": "LiSb3TeClO6",
"formula_anonymous": "ABCD3E6",
"energy": -67.3539592,
"energy_per_atom": -5.612829933333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -62.6179592,
"band_gap": 0.3836999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9978522,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.372000Z",
"spacegroup": 8
},
{
"id": "mp-1201579",
"created_at": "2022-09-04T14:39:11.504845Z",
"structure_string": "Ba4 Fe4 Co4 Pb4 O20\n1.0\n4.030595 0.000000 0.000000\n0.000000 5.796612 0.000000\n0.000000 0.000000 21.285213\nBa Fe Co Pb O\n4 4 4 4 20\ndirect\n0.250000 0.509504 0.311831 Ba\n0.250000 0.009504 0.188169 Ba\n0.750000 0.490496 0.688169 Ba\n0.750000 0.990496 0.811831 Ba\n0.250000 0.499375 0.554531 Fe\n0.250000 0.999375 0.945469 Fe\n0.750000 0.500625 0.445469 Fe\n0.750000 0.000625 0.054531 Fe\n0.250000 0.989597 0.685565 Co\n0.250000 0.489597 0.814435 Co\n0.750000 0.010403 0.314435 Co\n0.750000 0.510403 0.185565 Co\n0.250000 0.011435 0.427901 Pb\n0.250000 0.511435 0.072099 Pb\n0.750000 0.988565 0.572099 Pb\n0.750000 0.488565 0.927901 Pb\n0.750000 0.989396 0.677956 O\n0.750000 0.489396 0.822044 O\n0.250000 0.010604 0.322044 O\n0.250000 0.510604 0.177956 O\n0.250000 0.730893 0.752837 O\n0.250000 0.230893 0.747163 O\n0.750000 0.269107 0.247163 O\n0.750000 0.769107 0.252837 O\n0.250000 0.233783 0.606573 O\n0.250000 0.733783 0.893427 O\n0.750000 0.766217 0.393427 O\n0.750000 0.266217 0.106573 O\n0.250000 0.756899 0.613365 O\n0.250000 0.256899 0.886635 O\n0.750000 0.243101 0.386635 O\n0.750000 0.743101 0.113365 O\n0.750000 0.521619 0.539925 O\n0.750000 0.021619 0.960075 O\n0.250000 0.478381 0.460075 O\n0.250000 0.978381 0.039925 O\n",
"nsites": 36,
"nelements": 5,
"elements": [
"Ba",
"Fe",
"Co",
"Pb",
"O"
],
"chemical_system": "Ba-Co-Fe-O-Pb",
"density": 7.203107276823215,
"density_atomic": 0.07239042175761999,
"volume": 497.30336038842813,
"volume_molar": 8.318974546333674,
"formula_full": "Ba4 Fe4 Co4 Pb4 O20",
"formula_reduced": "BaFeCoPbO5",
"formula_anonymous": "ABCDE5",
"energy": -249.03345332000004,
"energy_per_atom": -6.917595925555556,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -219.71745332,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 29.2220123,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:24.373000Z",
"spacegroup": 62
},
{
"id": "mp-1246991",
"created_at": "2022-09-04T14:39:34.979193Z",
"structure_string": "Sr8 Mg4 Si8 O28\n1.0\n7.970080 0.000000 0.000000\n0.000000 8.655747 -3.899501\n0.000000 0.043445 9.626967\nSr Mg Si O\n8 4 8 28\ndirect\n0.449183 0.724158 0.799279 Sr\n0.267324 0.451862 0.023515 Sr\n0.232676 0.951862 0.523515 Sr\n0.949183 0.775842 0.700721 Sr\n0.550817 0.275842 0.200721 Sr\n0.050817 0.224158 0.299279 Sr\n0.767324 0.048138 0.476485 Sr\n0.732676 0.548138 0.976485 Sr\n0.108657 0.834299 0.115842 Mg\n0.391343 0.334299 0.615842 Mg\n0.891343 0.165701 0.884158 Mg\n0.608657 0.665701 0.384158 Mg\n0.726271 0.464137 0.580535 Si\n0.039890 0.366722 0.708412 Si\n0.273729 0.535864 0.419465 Si\n0.539890 0.133278 0.791588 Si\n0.226271 0.035863 0.919465 Si\n0.960110 0.633278 0.291588 Si\n0.773729 0.964136 0.080535 Si\n0.460110 0.866722 0.208412 Si\n0.278720 0.952505 0.265321 O\n0.451466 0.147352 0.643343 O\n0.919356 0.489997 0.662734 O\n0.580644 0.989997 0.162734 O\n0.419356 0.010003 0.837266 O\n0.946497 0.797479 0.440383 O\n0.951466 0.352648 0.856657 O\n0.907844 0.961454 0.209198 O\n0.553503 0.297479 0.940383 O\n0.686166 0.624906 0.560564 O\n0.407844 0.538546 0.290802 O\n0.446497 0.702521 0.059617 O\n0.092156 0.038546 0.790802 O\n0.221280 0.452505 0.765321 O\n0.048534 0.647352 0.143343 O\n0.729153 0.303807 0.429330 O\n0.053503 0.202521 0.559617 O\n0.229153 0.196193 0.070670 O\n0.721280 0.047495 0.734679 O\n0.080644 0.510003 0.337266 O\n0.770847 0.803807 0.929330 O\n0.313834 0.375094 0.439436 O\n0.778720 0.547495 0.234679 O\n0.548534 0.852648 0.356657 O\n0.186166 0.875094 0.939436 O\n0.813834 0.124906 0.060564 O\n0.270847 0.696193 0.570670 O\n0.592156 0.461454 0.709198 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Sr",
"Mg",
"Si",
"O"
],
"chemical_system": "Mg-O-Si-Sr",
"density": 3.670099834274193,
"density_atomic": 0.0721277624908087,
"volume": 665.4857761062071,
"volume_molar": 8.3492687864363,
"formula_full": "Sr8 Mg4 Si8 O28",
"formula_reduced": "Sr2MgSi2O7",
"formula_anonymous": "AB2C2D7",
"energy": -363.90242961,
"energy_per_atom": -7.581300616875001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -344.66642961,
"band_gap": 4.5031,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.000676,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.373000Z",
"spacegroup": 14
},
{
"id": "mp-18315",
"created_at": "2022-09-04T14:39:37.785447Z",
"structure_string": "Cs12 Si4 O14\n1.0\n9.644427 0.000000 0.000000\n0.000000 7.289684 0.000000\n0.000000 7.287767 9.825135\nCs Si O\n12 4 14\ndirect\n0.355855 0.520916 0.596900 Cs\n0.144145 0.520916 0.096900 Cs\n0.644145 0.479084 0.403100 Cs\n0.972776 0.705815 0.544834 Cs\n0.472776 0.294185 0.955166 Cs\n0.027224 0.294185 0.455166 Cs\n0.527224 0.705815 0.044834 Cs\n0.275999 0.888782 0.727215 Cs\n0.775999 0.111218 0.772785 Cs\n0.724001 0.111218 0.272785 Cs\n0.224001 0.888782 0.227215 Cs\n0.855855 0.479084 0.903100 Cs\n0.628472 0.841480 0.617810 Si\n0.871528 0.841480 0.117810 Si\n0.371528 0.158520 0.382190 Si\n0.128472 0.158520 0.882190 Si\n0.268626 0.995314 0.937776 O\n0.000000 0.000000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.924469 0.777280 0.265285 O\n0.768626 0.004686 0.562224 O\n0.731374 0.004686 0.062224 O\n0.231374 0.995314 0.437776 O\n0.653990 0.610460 0.624455 O\n0.153990 0.389540 0.875545 O\n0.346010 0.389540 0.375545 O\n0.846010 0.610460 0.124455 O\n0.575531 0.777280 0.765285 O\n0.075531 0.222720 0.734715 O\n0.424469 0.222720 0.234715 O\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Cs",
"Si",
"O"
],
"chemical_system": "Cs-O-Si",
"density": 4.642505974612121,
"density_atomic": 0.043430776638517674,
"volume": 690.7543986536439,
"volume_molar": 13.866067397604658,
"formula_full": "Cs12 Si4 O14",
"formula_reduced": "Cs6Si2O7",
"formula_anonymous": "A2B6C7",
"energy": -173.35465366,
"energy_per_atom": -5.778488455333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -163.73665366,
"band_gap": 3.1667,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0020135,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:24.374000Z",
"spacegroup": 14
}
]
}