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=-decomposes_to&page=60",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-decomposes_to&page=58",
"results": [
{
"id": "mp-1245928",
"created_at": "2022-09-04T14:42:50.366271Z",
"structure_string": "Mn8 V2 N8\n1.0\n4.957153 -0.090410 -0.210886\n1.782738 4.629551 -0.002321\n1.074004 2.106384 7.319909\nMn V N\n8 2 8\ndirect\n0.736696 0.626871 0.215549 Mn\n0.263304 0.373129 0.784451 Mn\n0.741141 0.259607 0.999602 Mn\n0.258859 0.740393 0.000398 Mn\n0.754421 0.450630 0.601215 Mn\n0.245579 0.549370 0.398785 Mn\n0.250110 0.953359 0.605258 Mn\n0.749890 0.046641 0.394742 Mn\n0.743289 0.850910 0.781498 V\n0.256711 0.149090 0.218502 V\n0.001838 0.704651 0.596894 N\n0.998162 0.295349 0.403106 N\n0.852979 0.848836 0.006411 N\n0.147021 0.151164 0.993589 N\n0.501476 0.595922 0.811779 N\n0.498524 0.404078 0.188221 N\n0.498400 0.799429 0.397826 N\n0.501600 0.200571 0.602174 N\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Mn",
"V",
"N"
],
"chemical_system": "Mn-N-V",
"density": 6.403508968449538,
"density_atomic": 0.10622703890899894,
"volume": 169.4483832446839,
"volume_molar": 5.669122308077288,
"formula_full": "Mn8 V2 N8",
"formula_reduced": "Mn4VN4",
"formula_anonymous": "AB4C4",
"energy": -167.46832145000002,
"energy_per_atom": -9.303795636111111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -164.58032145,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.3357593,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:54.051000Z",
"spacegroup": 2
},
{
"id": "mp-1218357",
"created_at": "2022-09-04T14:42:50.393418Z",
"structure_string": "Sr1 Ca1\n1.0\n6.763459 -2.042462 0.000000\n6.763459 2.042462 0.000000\n6.146666 0.000000 3.483464\nSr Ca\n1 1\ndirect\n0.500000 0.500000 0.500000 Sr\n0.000000 0.000000 0.000000 Ca\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Sr",
"Ca"
],
"chemical_system": "Ca-Sr",
"density": 2.203276608175851,
"density_atomic": 0.02078097052770698,
"volume": 96.24189579276037,
"volume_molar": 28.979112173662738,
"formula_full": "Sr1 Ca1",
"formula_reduced": "SrCa",
"formula_anonymous": "AB",
"energy": -3.61324488,
"energy_per_atom": -1.80662244,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -3.61324488,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0014559,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:49.082000Z",
"spacegroup": 166
},
{
"id": "mp-1194283",
"created_at": "2022-09-04T14:42:50.369273Z",
"structure_string": "Sr4 Cu2 H12 O12\n1.0\n5.815730 0.000000 0.000000\n0.000000 6.251742 0.000000\n-5.460374 0.000000 8.157076\nSr Cu H O\n4 2 12 12\ndirect\n0.794316 0.424580 0.751057 Sr\n0.794316 0.075420 0.251057 Sr\n0.205684 0.575420 0.248943 Sr\n0.205684 0.924580 0.748943 Sr\n0.500000 0.500000 0.000000 Cu\n0.500000 0.000000 0.500000 Cu\n0.239247 0.426593 0.703985 H\n0.239247 0.073407 0.203985 H\n0.760753 0.573407 0.296015 H\n0.760753 0.926593 0.796015 H\n0.784471 0.722461 0.485447 H\n0.784471 0.777539 0.985447 H\n0.215529 0.277539 0.514553 H\n0.215529 0.222461 0.014553 H\n0.817967 0.166888 0.980920 H\n0.817967 0.333112 0.480920 H\n0.182033 0.833112 0.019080 H\n0.182033 0.666888 0.519080 H\n0.383993 0.536423 0.769134 O\n0.383993 0.963577 0.269134 O\n0.616007 0.463577 0.230866 O\n0.616007 0.036423 0.730866 O\n0.701344 0.725414 0.550431 O\n0.701344 0.774586 0.050431 O\n0.298656 0.274586 0.449569 O\n0.298656 0.225414 0.949569 O\n0.960465 0.254310 0.071857 O\n0.960465 0.245690 0.571857 O\n0.039535 0.745690 0.928143 O\n0.039535 0.754310 0.428143 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
"Sr",
"Cu",
"H",
"O"
],
"chemical_system": "Cu-H-O-Sr",
"density": 3.8166045798227404,
"density_atomic": 0.10115362782970666,
"volume": 296.5785868847468,
"volume_molar": 5.95345998873945,
"formula_full": "Sr4 Cu2 H12 O12",
"formula_reduced": "Sr2Cu(HO)6",
"formula_anonymous": "AB2C6D6",
"energy": -168.59102752,
"energy_per_atom": -5.619700917333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -160.34702752,
"band_gap": 0.9971,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0207087,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:48.929000Z",
"spacegroup": 14
},
{
"id": "mp-25844",
"created_at": "2022-09-04T14:42:50.370326Z",
"structure_string": "Mo8 P12 O48\n1.0\n8.927356 0.000000 0.000000\n0.000000 9.139065 0.000000\n0.000000 0.000000 12.499155\nMo P O\n8 12 48\ndirect\n0.244843 0.027317 0.398463 Mo\n0.755157 0.527317 0.398463 Mo\n0.755157 0.972683 0.601537 Mo\n0.244843 0.472683 0.601537 Mo\n0.755157 0.527317 0.101537 Mo\n0.244843 0.472683 0.898463 Mo\n0.755157 0.972683 0.898463 Mo\n0.244843 0.027317 0.101537 Mo\n0.600702 0.877389 0.132964 P\n0.035567 0.750000 0.500000 P\n0.399298 0.377389 0.367036 P\n0.035567 0.750000 0.000000 P\n0.600702 0.877389 0.367036 P\n0.964433 0.250000 0.500000 P\n0.600702 0.622611 0.867036 P\n0.399298 0.377389 0.132964 P\n0.600702 0.622611 0.632964 P\n0.399298 0.122611 0.632964 P\n0.399298 0.122611 0.867036 P\n0.964433 0.250000 0.000000 P\n0.867906 0.334876 0.080027 O\n0.340923 0.426497 0.250000 O\n0.937269 0.857733 0.565104 O\n0.306253 0.473020 0.056807 O\n0.432964 0.907003 0.371545 O\n0.432964 0.592997 0.628455 O\n0.340923 0.073503 0.750000 O\n0.432964 0.592997 0.871545 O\n0.659077 0.573503 0.750000 O\n0.371872 0.285118 0.619349 O\n0.628128 0.714882 0.380651 O\n0.062731 0.357733 0.565104 O\n0.203753 0.471693 0.750000 O\n0.432964 0.907003 0.128455 O\n0.371872 0.214882 0.119349 O\n0.867906 0.334876 0.419973 O\n0.628128 0.785118 0.619349 O\n0.306253 0.026980 0.943193 O\n0.567036 0.407003 0.128455 O\n0.867906 0.165124 0.580027 O\n0.062731 0.142267 0.065104 O\n0.659077 0.926497 0.250000 O\n0.937269 0.642267 0.434896 O\n0.796247 0.528307 0.250000 O\n0.693747 0.526980 0.943193 O\n0.937269 0.857733 0.934896 O\n0.693747 0.526980 0.556807 O\n0.567036 0.407003 0.371545 O\n0.062731 0.142267 0.434896 O\n0.937269 0.642267 0.065104 O\n0.306253 0.026980 0.556807 O\n0.628128 0.785118 0.880651 O\n0.867906 0.165124 0.919973 O\n0.203753 0.028307 0.250000 O\n0.132094 0.834876 0.419973 O\n0.132094 0.665124 0.580027 O\n0.062731 0.357733 0.934896 O\n0.567036 0.092997 0.628455 O\n0.371872 0.285118 0.880651 O\n0.628128 0.714882 0.119349 O\n0.693747 0.973020 0.443193 O\n0.132094 0.665124 0.919973 O\n0.306253 0.473020 0.443193 O\n0.371872 0.214882 0.380651 O\n0.796247 0.971693 0.750000 O\n0.693747 0.973020 0.056807 O\n0.567036 0.092997 0.871545 O\n0.132094 0.834876 0.080027 O\n",
"nsites": 68,
"nelements": 3,
"elements": [
"Mo",
"P",
"O"
],
"chemical_system": "Mo-O-P",
"density": 3.105522464451125,
"density_atomic": 0.06668123567128424,
"volume": 1019.777142931436,
"volume_molar": 9.031237497887862,
"formula_full": "Mo8 P12 O48",
"formula_reduced": "Mo2(PO4)3",
"formula_anonymous": "A2B3C12",
"energy": -554.75662694,
"energy_per_atom": -8.158185690294118,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -496.16462694,
"band_gap": 0.0427000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0000659,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:07.896000Z",
"spacegroup": 57
},
{
"id": "mp-1221157",
"created_at": "2022-09-04T14:42:50.374354Z",
"structure_string": "Na4 Sc3 In1 Si8 O24\n1.0\n9.180313 0.000000 0.000000\n0.000000 5.413494 0.000000\n0.000000 2.439816 9.548717\nNa Sc In Si O\n4 3 1 8 24\ndirect\n0.804073 0.500000 0.500000 Na\n0.302541 0.000000 0.000000 Na\n0.196787 0.000000 0.500000 Na\n0.697260 0.500000 0.000000 Na\n0.894430 0.000000 0.000000 Sc\n0.608181 0.000000 0.500000 Sc\n0.105790 0.500000 0.000000 Sc\n0.396110 0.500000 0.500000 In\n0.085477 0.703590 0.289864 Si\n0.586877 0.202377 0.791563 Si\n0.085477 0.296410 0.710136 Si\n0.586877 0.797623 0.208437 Si\n0.912893 0.797048 0.709688 Si\n0.412950 0.296509 0.208636 Si\n0.912893 0.202952 0.290312 Si\n0.412950 0.703491 0.791364 Si\n0.245096 0.708436 0.355453 O\n0.746572 0.196790 0.861069 O\n0.245096 0.291564 0.644547 O\n0.746572 0.803210 0.138931 O\n0.753675 0.802936 0.639506 O\n0.253367 0.303770 0.138602 O\n0.753675 0.197064 0.360494 O\n0.253367 0.696230 0.861398 O\n0.077213 0.776410 0.117684 O\n0.581863 0.274759 0.619383 O\n0.077213 0.223590 0.882316 O\n0.581863 0.725241 0.380617 O\n0.921315 0.723439 0.881662 O\n0.422188 0.215419 0.380364 O\n0.921315 0.276561 0.118338 O\n0.422188 0.784581 0.619636 O\n0.007353 0.419108 0.349473 O\n0.507916 0.919061 0.850221 O\n0.007353 0.580892 0.650527 O\n0.507916 0.080939 0.149779 O\n0.990661 0.080893 0.650739 O\n0.491998 0.580522 0.150831 O\n0.990661 0.919107 0.349261 O\n0.491998 0.419478 0.849169 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Na",
"Sc",
"In",
"Si",
"O"
],
"chemical_system": "In-Na-O-Sc-Si",
"density": 3.325341429262232,
"density_atomic": 0.08429073112024228,
"volume": 474.54802525012224,
"volume_molar": 7.1444875135906765,
"formula_full": "Na4 Sc3 In1 Si8 O24",
"formula_reduced": "Na4Sc3In(SiO3)8",
"formula_anonymous": "AB3C4D8E24",
"energy": -316.75136027,
"energy_per_atom": -7.91878400675,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -300.26336027,
"band_gap": 4.5797,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 4.5e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:52.114000Z",
"spacegroup": 3
},
{
"id": "mp-1663238",
"created_at": "2022-09-04T14:42:50.379020Z",
"structure_string": "Li2 Mn2 P6 O18\n1.0\n-0.506012 -1.251906 6.753810\n6.713556 -0.164043 0.365554\n0.583368 7.420111 -0.049591\nLi Mn P O\n2 2 6 18\ndirect\n0.438572 0.154672 0.180822 Li\n0.561277 0.845374 0.819241 Li\n0.080293 0.834685 0.854310 Mn\n0.919698 0.165306 0.145644 Mn\n0.777740 0.140000 0.557245 P\n0.222259 0.860033 0.442758 P\n0.119339 0.326266 0.778632 P\n0.880701 0.673696 0.221338 P\n0.559880 0.351184 0.801227 P\n0.440133 0.648859 0.198761 P\n0.208889 0.046009 0.318002 O\n0.791033 0.954033 0.682028 O\n0.719679 0.121749 0.352702 O\n0.280267 0.878249 0.647307 O\n0.104794 0.163223 0.926602 O\n0.895278 0.836700 0.073384 O\n0.627006 0.187522 0.947955 O\n0.372949 0.812476 0.052027 O\n0.988855 0.253555 0.588279 O\n0.011208 0.746335 0.411708 O\n0.634045 0.299843 0.614264 O\n0.366071 0.700273 0.385770 O\n0.327810 0.317207 0.720028 O\n0.672224 0.682780 0.279920 O\n0.395760 0.437444 0.161829 O\n0.604244 0.562587 0.838227 O\n0.939293 0.468862 0.190114 O\n0.060703 0.531080 0.809878 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 2.9378240749450613,
"density_atomic": 0.08289560360369665,
"volume": 337.7742459523073,
"volume_molar": 7.264728765098767,
"formula_full": "Li2 Mn2 P6 O18",
"formula_reduced": "LiMn(PO3)3",
"formula_anonymous": "ABC3D9",
"energy": -216.87233431,
"energy_per_atom": -7.745440511071429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -201.17033431,
"band_gap": 4.2869,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:48.738000Z",
"spacegroup": 2
},
{
"id": "mp-30129",
"created_at": "2022-09-04T14:42:50.386580Z",
"structure_string": "Li16 Ta4 N12\n1.0\n-2.467401 4.882388 7.107874\n2.467401 -4.882388 7.107874\n2.467401 4.882388 -7.107873\nLi Ta N\n16 4 12\ndirect\n0.879045 0.938490 0.987968 Li\n0.620955 0.608924 0.059445 Li\n0.049478 0.561510 0.440555 Li\n0.450521 0.891076 0.512032 Li\n0.120955 0.061510 0.012032 Li\n0.379045 0.391076 0.940555 Li\n0.950522 0.438490 0.559445 Li\n0.549478 0.108924 0.487969 Li\n0.475700 0.225700 0.250000 Li\n0.024300 0.274300 0.750000 Li\n0.524300 0.774300 0.750000 Li\n0.975700 0.725700 0.250000 Li\n0.250000 0.654678 0.404678 Li\n0.750000 0.845322 0.095322 Li\n0.750000 0.345322 0.595322 Li\n0.250000 0.154678 0.904678 Li\n0.669333 0.419333 0.250000 Ta\n0.830667 0.080667 0.750000 Ta\n0.330667 0.580667 0.750000 Ta\n0.169333 0.919333 0.250000 Ta\n0.865463 0.750000 0.615463 N\n0.634537 0.250000 0.884537 N\n0.134537 0.250000 0.384537 N\n0.365463 0.750000 0.115463 N\n0.461075 0.517450 0.305597 N\n0.038925 0.344522 0.056375 N\n0.788147 0.982550 0.443625 N\n0.711853 0.155478 0.194403 N\n0.538925 0.482550 0.694403 N\n0.961075 0.655478 0.943625 N\n0.211853 0.017450 0.556375 N\n0.288147 0.844522 0.805597 N\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Li",
"Ta",
"N"
],
"chemical_system": "Li-N-Ta",
"density": 4.862359677416221,
"density_atomic": 0.09342825566413299,
"volume": 342.50880285122105,
"volume_molar": 6.44573819471607,
"formula_full": "Li16 Ta4 N12",
"formula_reduced": "Li4TaN3",
"formula_anonymous": "AB3C4",
"energy": -211.43488814,
"energy_per_atom": -6.607340254375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -207.10288814,
"band_gap": 2.5944000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:53.112000Z",
"spacegroup": 73
},
{
"id": "mp-672214",
"created_at": "2022-09-04T14:42:50.386799Z",
"structure_string": "Be4 Pb4 F16\n1.0\n5.410088 0.000000 0.000000\n0.000000 7.299480 0.000000\n0.000000 0.000000 8.992202\nBe Pb F\n4 4 16\ndirect\n0.250000 0.754775 0.631191 Be\n0.250000 0.745225 0.131191 Be\n0.750000 0.245225 0.368809 Be\n0.750000 0.254775 0.868809 Be\n0.250000 0.276964 0.670760 Pb\n0.250000 0.223036 0.170760 Pb\n0.750000 0.723036 0.329240 Pb\n0.750000 0.776964 0.829240 Pb\n0.004934 0.713483 0.548169 F\n0.495066 0.786517 0.048169 F\n0.504934 0.286517 0.451831 F\n0.995066 0.213483 0.951831 F\n0.995066 0.286517 0.451831 F\n0.504934 0.213483 0.951831 F\n0.495066 0.713483 0.548169 F\n0.004934 0.786517 0.048169 F\n0.250000 0.955651 0.690512 F\n0.250000 0.544349 0.190512 F\n0.750000 0.044349 0.309488 F\n0.750000 0.455651 0.809488 F\n0.250000 0.629715 0.772316 F\n0.250000 0.870285 0.272316 F\n0.750000 0.370285 0.227684 F\n0.750000 0.129715 0.727684 F\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Be",
"Pb",
"F"
],
"chemical_system": "Be-F-Pb",
"density": 5.4655718320409195,
"density_atomic": 0.06758478477200143,
"volume": 355.10951290241525,
"volume_molar": 8.910497799639085,
"formula_full": "Be4 Pb4 F16",
"formula_reduced": "BePbF4",
"formula_anonymous": "ABC4",
"energy": -134.23538545,
"energy_per_atom": -5.5931410604166665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -126.84338545,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0013464,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:51.006000Z",
"spacegroup": 62
},
{
"id": "mp-777796",
"created_at": "2022-09-04T14:42:50.565914Z",
"structure_string": "Li9 Cr9 P12 O48\n1.0\n8.205937 0.000000 0.000000\n0.014912 9.080721 0.000000\n0.014178 0.855955 13.096039\nLi Cr P O\n9 9 12 48\ndirect\n0.475718 0.340830 0.166591 Li\n0.520430 0.989313 0.499827 Li\n0.146479 0.438581 0.171206 Li\n0.010194 0.817945 0.163410 Li\n0.998275 0.515319 0.510559 Li\n0.025625 0.177793 0.834560 Li\n0.354685 0.275961 0.841293 Li\n0.855525 0.892829 0.494488 Li\n0.491159 0.648680 0.828665 Li\n0.854742 0.228137 0.168813 Cr\n0.146051 0.105863 0.500101 Cr\n0.642652 0.725959 0.166907 Cr\n0.646908 0.393901 0.506074 Cr\n0.643123 0.063391 0.833054 Cr\n0.348958 0.941747 0.161078 Cr\n0.353941 0.608094 0.502974 Cr\n0.856134 0.557500 0.831219 Cr\n0.150205 0.773082 0.832046 Cr\n0.190774 0.144915 0.052258 P\n0.699774 0.024750 0.279046 P\n0.293445 0.636866 0.054971 P\n0.299347 0.308360 0.388189 P\n0.792767 0.521479 0.278685 P\n0.804259 0.189222 0.612591 P\n0.206476 0.812707 0.389509 P\n0.206275 0.469430 0.722012 P\n0.706571 0.696980 0.612003 P\n0.706512 0.354243 0.943871 P\n0.303408 0.976767 0.721578 P\n0.793974 0.858363 0.943571 P\n0.869328 0.020363 0.221565 O\n0.362069 0.146093 0.110739 O\n0.071002 0.246624 0.106007 O\n0.718958 0.314395 0.058371 O\n0.649481 0.188720 0.251622 O\n0.364796 0.484000 0.071560 O\n0.349478 0.144341 0.415635 O\n0.297054 0.356009 0.277076 O\n0.910951 0.415345 0.228741 O\n0.285164 0.016965 0.607413 O\n0.929110 0.086554 0.566397 O\n0.621326 0.522853 0.223088 O\n0.129621 0.651693 0.107278 O\n0.635536 0.185742 0.554123 O\n0.128660 0.311854 0.444302 O\n0.419635 0.752015 0.106096 O\n0.784593 0.811615 0.057366 O\n0.417862 0.412807 0.448019 O\n0.779759 0.481408 0.393241 O\n0.428828 0.080580 0.766372 O\n0.843494 0.685659 0.253386 O\n0.786043 0.147804 0.726723 O\n0.845984 0.356548 0.589891 O\n0.845363 0.021544 0.921335 O\n0.148245 0.976910 0.079167 O\n0.154712 0.649144 0.413983 O\n0.218953 0.851561 0.274594 O\n0.135092 0.316259 0.735747 O\n0.579509 0.920633 0.220145 O\n0.207200 0.524673 0.606376 O\n0.579208 0.583315 0.561304 O\n0.205263 0.185958 0.940330 O\n0.586431 0.247943 0.895159 O\n0.869090 0.682106 0.558528 O\n0.376868 0.812074 0.445563 O\n0.875531 0.352545 0.886001 O\n0.370402 0.482637 0.773313 O\n0.088019 0.920305 0.438515 O\n0.704374 0.977138 0.390079 O\n0.081518 0.583770 0.774757 O\n0.710385 0.642538 0.727614 O\n0.636372 0.850803 0.597442 O\n0.657458 0.518819 0.920012 O\n0.345945 0.809713 0.744281 O\n0.292051 0.691731 0.939616 O\n0.917266 0.753166 0.891062 O\n0.625660 0.854428 0.887686 O\n0.135967 0.981296 0.781232 O\n",
"nsites": 78,
"nelements": 4,
"elements": [
"Li",
"Cr",
"P",
"O"
],
"chemical_system": "Cr-Li-O-P",
"density": 2.8418461714373997,
"density_atomic": 0.07992932255875346,
"volume": 975.8621429909496,
"volume_molar": 7.534332291598393,
"formula_full": "Li9 Cr9 P12 O48",
"formula_reduced": "Li3Cr3(PO4)4",
"formula_anonymous": "A3B3C4D16",
"energy": -606.01521108,
"energy_per_atom": -7.769425783076922,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -555.04821108,
"band_gap": 1.4399000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 27.0414394,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:53.832000Z",
"spacegroup": 1
},
{
"id": "mp-29550",
"created_at": "2022-09-04T14:42:50.392596Z",
"structure_string": "Ba8 Eu4 Cl28\n1.0\n15.769223 0.000000 0.000000\n0.000000 7.045796 0.000000\n0.000000 0.238260 10.749274\nBa Eu Cl\n8 4 28\ndirect\n0.222298 0.729100 0.551843 Ba\n0.722298 0.270900 0.948157 Ba\n0.777702 0.270900 0.448157 Ba\n0.277702 0.729100 0.051843 Ba\n0.061640 0.272419 0.827579 Ba\n0.561640 0.727581 0.672421 Ba\n0.938360 0.727581 0.172421 Ba\n0.438360 0.272419 0.327579 Ba\n0.373830 0.214474 0.784629 Eu\n0.873830 0.785526 0.715371 Eu\n0.626170 0.785526 0.215371 Eu\n0.126170 0.214474 0.284629 Eu\n0.141276 0.291097 0.535823 Cl\n0.641276 0.708903 0.964177 Cl\n0.858724 0.708903 0.464177 Cl\n0.358724 0.291097 0.035823 Cl\n0.069833 0.858257 0.376543 Cl\n0.569833 0.141743 0.123457 Cl\n0.930167 0.141743 0.623457 Cl\n0.430167 0.858257 0.876543 Cl\n0.955798 0.304101 0.290597 Cl\n0.455798 0.695899 0.209403 Cl\n0.044202 0.695899 0.709403 Cl\n0.544202 0.304101 0.790597 Cl\n0.396201 0.997501 0.569923 Cl\n0.896201 0.002499 0.930077 Cl\n0.603799 0.002499 0.430077 Cl\n0.103799 0.997501 0.069923 Cl\n0.241106 0.492412 0.806365 Cl\n0.741106 0.507588 0.693635 Cl\n0.758894 0.507588 0.193635 Cl\n0.258894 0.492412 0.306365 Cl\n0.224671 0.996429 0.795917 Cl\n0.724671 0.003571 0.704083 Cl\n0.775329 0.003571 0.204083 Cl\n0.275329 0.996429 0.295917 Cl\n0.396230 0.491548 0.582493 Cl\n0.896230 0.508452 0.917507 Cl\n0.603770 0.508452 0.417507 Cl\n0.103770 0.491548 0.082493 Cl\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Ba",
"Eu",
"Cl"
],
"chemical_system": "Ba-Cl-Eu",
"density": 3.7528187556497117,
"density_atomic": 0.03349195496829482,
"volume": 1194.3166661326886,
"volume_molar": 17.98085768866244,
"formula_full": "Ba8 Eu4 Cl28",
"formula_reduced": "Ba2EuCl7",
"formula_anonymous": "AB2C7",
"energy": -216.33653551000003,
"energy_per_atom": -5.4084133877500005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -199.14453551000005,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.0006075,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:50.563000Z",
"spacegroup": 14
},
{
"id": "mp-31412",
"created_at": "2022-09-04T14:42:50.410045Z",
"structure_string": "Pr2 Sn2 Au2\n1.0\n2.403163 -4.162400 0.000000\n2.403163 4.162400 0.000000\n0.000000 0.000000 7.757353\nPr Sn Au\n2 2 2\ndirect\n0.000000 0.000000 0.248624 Pr\n0.000000 0.000000 0.748624 Pr\n0.666667 0.333333 0.972713 Sn\n0.333333 0.666667 0.472713 Sn\n0.333333 0.666667 0.060963 Au\n0.666667 0.333333 0.560963 Au\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Pr",
"Sn",
"Au"
],
"chemical_system": "Au-Pr-Sn",
"density": 9.770783672870202,
"density_atomic": 0.038661674354015525,
"volume": 155.19245092852066,
"volume_molar": 15.576513073015734,
"formula_full": "Pr2 Sn2 Au2",
"formula_reduced": "PrSnAu",
"formula_anonymous": "ABC",
"energy": -29.10752461,
"energy_per_atom": -4.851254101666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -29.10752461,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0029539,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:53.489000Z",
"spacegroup": 186
},
{
"id": "mp-1175775",
"created_at": "2022-09-04T14:42:48.300035Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.934196 0.000000 0.000000\n-1.653864 -6.232544 0.000000\n-1.887690 0.309682 -7.643477\nLi Mn Co O\n9 2 5 16\ndirect\n0.126365 0.619050 0.870770 Li\n0.746430 0.247876 0.747697 Li\n0.008237 0.492349 0.503672 Li\n0.621284 0.126225 0.379686 Li\n0.877490 0.376628 0.123647 Li\n0.497063 0.011679 0.992003 Li\n0.374369 0.879583 0.623215 Li\n0.249122 0.748178 0.256015 Li\n0.248133 0.251205 0.747753 Li\n0.005385 0.001161 0.997990 Mn\n0.618587 0.620380 0.873415 Mn\n0.872346 0.880357 0.625143 Co\n0.490350 0.498316 0.504087 Co\n0.123326 0.126537 0.382252 Co\n0.754907 0.747838 0.250915 Co\n0.380684 0.371358 0.120283 Co\n0.929729 0.699118 0.051114 O\n0.568926 0.331602 0.933154 O\n0.783235 0.578866 0.691913 O\n0.424635 0.198775 0.545486 O\n0.674031 0.450577 0.300830 O\n0.306177 0.069093 0.171831 O\n0.150767 0.941180 0.818828 O\n0.052737 0.820626 0.428799 O\n0.329320 0.572082 0.698521 O\n0.930842 0.167164 0.561205 O\n0.200346 0.424497 0.323804 O\n0.841846 0.044396 0.187007 O\n0.076753 0.302234 0.957380 O\n0.695825 0.931911 0.831091 O\n0.577073 0.797565 0.441930 O\n0.463686 0.671590 0.058563 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.246880804662698,
"density_atomic": 0.11319618116882955,
"volume": 282.69504915782204,
"volume_molar": 5.320091806823513,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -208.86011583,
"energy_per_atom": -6.5268786196875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -186.34211583,
"band_gap": 0.5312000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.0014187,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:53.696000Z",
"spacegroup": 1
}
]
}