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=-formation_energy_per_atom&page=88",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formation_energy_per_atom&page=86",
"results": [
{
"id": "mp-1100811",
"created_at": "2022-09-04T14:39:10.679229Z",
"structure_string": "Zr4 Cr4 F6\n1.0\n4.805738 -0.340719 3.052790\n3.121093 6.040957 4.552230\n2.054781 -0.449507 9.236037\nZr Cr F\n4 4 6\ndirect\n0.564476 0.389267 0.110733 Zr\n0.390391 0.670104 0.342387 Zr\n0.415374 0.157613 0.829896 Zr\n0.578944 0.851124 0.648876 Zr\n0.931796 0.930278 0.043073 Cr\n0.121906 0.513923 0.986077 Cr\n0.014681 0.150259 0.349741 Cr\n0.878497 0.456927 0.569722 Cr\n0.496655 0.097633 0.402367 F\n0.234059 0.379226 0.626887 F\n0.246285 0.873113 0.120774 F\n0.864094 0.969569 0.840720 F\n0.484673 0.659280 0.530431 F\n0.778168 0.657683 0.842317 F\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Zr",
"Cr",
"F"
],
"chemical_system": "Cr-F-Zr",
"density": 4.704850174668051,
"density_atomic": 0.05774969166559426,
"volume": 242.4255367642219,
"volume_molar": 10.428005044376423,
"formula_full": "Zr4 Cr4 F6",
"formula_reduced": "Zr2Cr2F3",
"formula_anonymous": "A2B2C3",
"energy": -102.58110643,
"energy_per_atom": -7.327221887857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -91.81310643,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.0702024,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:31.658000Z",
"spacegroup": 8
},
{
"id": "mp-1221875",
"created_at": "2022-09-04T14:39:10.702203Z",
"structure_string": "Mn1 Fe3 Bi4 O12\n1.0\n5.682612 0.000000 0.000000\n-2.763412 -4.978914 0.000000\n-2.781402 1.287414 -9.195595\nMn Fe Bi O\n1 3 4 12\ndirect\n0.343300 0.169016 0.391363 Mn\n0.835795 0.922455 0.638087 Fe\n0.835669 0.412119 0.138747 Fe\n0.333744 0.663761 0.888604 Fe\n0.497667 0.745347 0.251195 Bi\n0.496795 0.248243 0.751252 Bi\n0.996211 0.991996 0.999954 Bi\n0.002272 0.506257 0.497247 Bi\n0.633647 0.239232 0.285368 O\n0.641950 0.751164 0.783560 O\n0.651277 0.618093 0.481480 O\n0.638338 0.094601 0.983099 O\n0.637473 0.617131 0.055827 O\n0.618806 0.113075 0.554322 O\n0.128559 0.739514 0.303911 O\n0.134354 0.272127 0.804092 O\n0.139065 0.283673 0.232082 O\n0.146605 0.808279 0.731996 O\n0.131755 0.637351 0.029364 O\n0.136719 0.156563 0.528449 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Mn",
"Fe",
"Bi",
"O"
],
"chemical_system": "Bi-Fe-Mn-O",
"density": 7.98052086506173,
"density_atomic": 0.07687188510458397,
"volume": 260.17314357245255,
"volume_molar": 7.8339964628249925,
"formula_full": "Mn1 Fe3 Bi4 O12",
"formula_reduced": "MnFe3(BiO3)4",
"formula_anonymous": "AB3C4D12",
"energy": -143.03945457,
"energy_per_atom": -7.1519727285000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -126.35945457,
"band_gap": 0.9373000000000004,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 19.0051544,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:28.329000Z",
"spacegroup": 1
},
{
"id": "mp-683949",
"created_at": "2022-09-04T14:39:10.703420Z",
"structure_string": "Al4 P12 N12 Cl36\n1.0\n11.028060 0.000000 0.000000\n0.000000 12.034365 0.000000\n0.000000 0.000000 12.320557\nAl P N Cl\n4 12 12 36\ndirect\n0.102140 0.845385 0.000000 Al\n0.602140 0.154615 0.500000 Al\n0.569969 0.596015 0.000000 Al\n0.069969 0.403985 0.500000 Al\n0.959416 0.341825 0.000000 P\n0.033246 0.967851 0.500000 P\n0.823367 0.026306 0.384016 P\n0.823367 0.026306 0.615984 P\n0.800759 0.481728 0.116283 P\n0.323367 0.973694 0.884016 P\n0.459416 0.658175 0.500000 P\n0.323367 0.973694 0.115984 P\n0.300759 0.518272 0.616283 P\n0.800759 0.481728 0.883717 P\n0.300759 0.518272 0.383717 P\n0.533246 0.032149 0.000000 P\n0.962651 0.997009 0.609317 N\n0.462651 0.002991 0.109317 N\n0.231687 0.485356 0.500000 N\n0.462651 0.002991 0.890683 N\n0.962651 0.997009 0.390683 N\n0.757168 0.065250 0.500000 N\n0.901537 0.388664 0.109380 N\n0.731687 0.514644 0.000000 N\n0.257168 0.934750 0.000000 N\n0.401537 0.611336 0.609380 N\n0.401537 0.611336 0.390620 N\n0.901537 0.388664 0.890620 N\n0.999579 0.890518 0.859766 Cl\n0.063548 0.302738 0.358148 Cl\n0.499579 0.109482 0.359766 Cl\n0.230469 0.102529 0.822467 Cl\n0.174767 0.566492 0.721419 Cl\n0.868991 0.620259 0.818578 Cl\n0.195022 0.040708 0.500000 Cl\n0.563548 0.697262 0.858148 Cl\n0.799292 0.146757 0.723379 Cl\n0.563548 0.697262 0.141852 Cl\n0.437410 0.466143 0.000000 Cl\n0.999579 0.890518 0.140234 Cl\n0.730469 0.897471 0.322467 Cl\n0.695022 0.959292 0.000000 Cl\n0.368991 0.379741 0.681422 Cl\n0.674767 0.433508 0.221419 Cl\n0.499579 0.109482 0.640234 Cl\n0.368991 0.379741 0.318578 Cl\n0.674767 0.433508 0.778581 Cl\n0.299292 0.853243 0.223379 Cl\n0.230469 0.102529 0.177533 Cl\n0.868991 0.620259 0.181422 Cl\n0.799292 0.146757 0.276621 Cl\n0.174767 0.566492 0.278581 Cl\n0.639044 0.632296 0.500000 Cl\n0.448963 0.824770 0.500000 Cl\n0.937410 0.533857 0.500000 Cl\n0.075638 0.804315 0.500000 Cl\n0.575638 0.195685 0.000000 Cl\n0.063548 0.302738 0.641852 Cl\n0.299292 0.853243 0.776621 Cl\n0.948963 0.175230 0.000000 Cl\n0.730469 0.897471 0.677533 Cl\n0.156355 0.675241 0.000000 Cl\n0.656355 0.324759 0.500000 Cl\n0.139044 0.367704 0.000000 Cl\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Al",
"P",
"N",
"Cl"
],
"chemical_system": "Al-Cl-N-P",
"density": 1.9538960507131236,
"density_atomic": 0.039140586765468534,
"volume": 1635.131337797508,
"volume_molar": 15.385923558287034,
"formula_full": "Al4 P12 N12 Cl36",
"formula_reduced": "AlP3(NCl3)3",
"formula_anonymous": "AB3C3D9",
"energy": -324.49208905,
"energy_per_atom": -5.07018889140625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -298.05608905,
"band_gap": 3.6551,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002957,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:44.789000Z",
"spacegroup": 31
},
{
"id": "mp-569703",
"created_at": "2022-09-04T14:39:10.705579Z",
"structure_string": "Ce20 Mg19 Zn81\n1.0\n12.774257 0.000000 7.375220\n4.258085 12.043685 7.375220\n0.000000 0.000000 14.750441\nCe Mg Zn\n20 19 81\ndirect\n0.153485 0.153485 0.153485 Ce\n0.398032 0.398032 0.805904 Ce\n0.966554 0.966554 0.533446 Ce\n0.171960 0.171960 0.828040 Ce\n0.398032 0.398032 0.398032 Ce\n0.966554 0.533446 0.533446 Ce\n0.805904 0.398032 0.398032 Ce\n0.966554 0.533446 0.966554 Ce\n0.153485 0.153485 0.539545 Ce\n0.153485 0.539545 0.153485 Ce\n0.539545 0.153485 0.153485 Ce\n0.828040 0.171960 0.828040 Ce\n0.398032 0.805904 0.398032 Ce\n0.171960 0.828040 0.171960 Ce\n0.533446 0.966554 0.533446 Ce\n0.828040 0.171960 0.171960 Ce\n0.533446 0.966554 0.966554 Ce\n0.171960 0.828040 0.828040 Ce\n0.533446 0.533446 0.966554 Ce\n0.828040 0.828040 0.171960 Ce\n0.773669 0.440488 0.773669 Mg\n0.440488 0.773669 0.773669 Mg\n0.012173 0.440488 0.773669 Mg\n0.773669 0.012173 0.773669 Mg\n0.773669 0.773669 0.440488 Mg\n0.773669 0.012173 0.440488 Mg\n0.012173 0.773669 0.440488 Mg\n0.440488 0.012173 0.773669 Mg\n0.667849 0.332151 0.332151 Mg\n0.332151 0.332151 0.667849 Mg\n0.332151 0.667849 0.667849 Mg\n0.440488 0.773669 0.012173 Mg\n0.667849 0.332151 0.667849 Mg\n0.773669 0.773669 0.012173 Mg\n0.667849 0.667849 0.332151 Mg\n0.773669 0.440488 0.012173 Mg\n0.250000 0.250000 0.250000 Mg\n0.332151 0.667849 0.332151 Mg\n0.012173 0.773669 0.773669 Mg\n0.201928 0.383677 0.383677 Zn\n0.587125 0.886681 0.349141 Zn\n0.886681 0.349141 0.177053 Zn\n0.239290 0.920237 0.920237 Zn\n0.383677 0.383677 0.201928 Zn\n0.672544 0.672544 0.672544 Zn\n0.177053 0.349141 0.886681 Zn\n0.886681 0.177053 0.587125 Zn\n0.360984 0.546339 0.546339 Zn\n0.587125 0.886681 0.177053 Zn\n0.797125 0.797125 0.797125 Zn\n0.672544 0.672544 0.982368 Zn\n0.547685 0.732244 0.172386 Zn\n0.547685 0.547685 0.172386 Zn\n0.172386 0.547685 0.732244 Zn\n0.383677 0.201928 0.030719 Zn\n0.071438 0.785687 0.071438 Zn\n0.546339 0.546339 0.546339 Zn\n0.785687 0.071438 0.071438 Zn\n0.383677 0.201928 0.383677 Zn\n0.177053 0.349141 0.587125 Zn\n0.349141 0.587125 0.177053 Zn\n0.071438 0.071438 0.785687 Zn\n0.349141 0.886681 0.587125 Zn\n0.000692 0.704666 0.000692 Zn\n0.608625 0.797125 0.797125 Zn\n0.177053 0.587125 0.349141 Zn\n0.172386 0.732244 0.547685 Zn\n0.177053 0.886681 0.587125 Zn\n0.547685 0.547685 0.732244 Zn\n0.732244 0.547685 0.547685 Zn\n0.704666 0.293950 0.000692 Zn\n0.383677 0.383677 0.030719 Zn\n0.293950 0.704666 0.000692 Zn\n0.732244 0.547685 0.172386 Zn\n0.886681 0.177053 0.349141 Zn\n0.000000 0.000000 0.000000 Zn\n0.349141 0.587125 0.886681 Zn\n0.982368 0.672544 0.672544 Zn\n0.177053 0.587125 0.886681 Zn\n0.547685 0.172386 0.547685 Zn\n0.172386 0.547685 0.547685 Zn\n0.177053 0.886681 0.349141 Zn\n0.293950 0.000692 0.704666 Zn\n0.704666 0.000692 0.293950 Zn\n0.000692 0.000692 0.704666 Zn\n0.071438 0.071438 0.071438 Zn\n0.030719 0.201928 0.383677 Zn\n0.886681 0.349141 0.587125 Zn\n0.547685 0.172386 0.732244 Zn\n0.383677 0.030719 0.383677 Zn\n0.349141 0.177053 0.587125 Zn\n0.293950 0.000692 0.000692 Zn\n0.587125 0.349141 0.886681 Zn\n0.000692 0.000692 0.293950 Zn\n0.349141 0.886681 0.177053 Zn\n0.030719 0.383677 0.201928 Zn\n0.000692 0.704666 0.293950 Zn\n0.587125 0.177053 0.349141 Zn\n0.546339 0.360984 0.546339 Zn\n0.383677 0.030719 0.201928 Zn\n0.587125 0.349141 0.177053 Zn\n0.797125 0.797125 0.608625 Zn\n0.920237 0.239290 0.920237 Zn\n0.886681 0.587125 0.349141 Zn\n0.547685 0.732244 0.547685 Zn\n0.546339 0.546339 0.360984 Zn\n0.000692 0.293950 0.704666 Zn\n0.920237 0.920237 0.239290 Zn\n0.797125 0.608625 0.797125 Zn\n0.886681 0.587125 0.177053 Zn\n0.000692 0.293950 0.000692 Zn\n0.587125 0.177053 0.886681 Zn\n0.201928 0.030719 0.383677 Zn\n0.704666 0.000692 0.000692 Zn\n0.672544 0.982368 0.672544 Zn\n0.732244 0.172386 0.547685 Zn\n0.030719 0.383677 0.383677 Zn\n0.920237 0.920237 0.920237 Zn\n0.349141 0.177053 0.886681 Zn\n0.201928 0.383677 0.030719 Zn\n",
"nsites": 120,
"nelements": 3,
"elements": [
"Ce",
"Mg",
"Zn"
],
"chemical_system": "Ce-Mg-Zn",
"density": 6.265224753291921,
"density_atomic": 0.05287875286487831,
"volume": 2269.3424768666046,
"volume_molar": 11.388583190281448,
"formula_full": "Ce20 Mg19 Zn81",
"formula_reduced": "Ce20Mg19Zn81",
"formula_anonymous": "A19B20C81",
"energy": -282.83031349,
"energy_per_atom": -2.3569192790833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -282.83031349,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.598289,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:34.497000Z",
"spacegroup": 216
},
{
"id": "mp-1197121",
"created_at": "2022-09-04T14:39:10.713100Z",
"structure_string": "Sb4 S4 O8 F28\n1.0\n5.218788 0.000000 0.000000\n0.000000 8.289378 0.000000\n-0.174976 0.000000 19.033436\nSb S O F\n4 4 8 28\ndirect\n0.898688 0.596338 0.863159 Sb\n0.101312 0.096338 0.636841 Sb\n0.101312 0.403662 0.136841 Sb\n0.898688 0.903662 0.363159 Sb\n0.486147 0.636178 0.622247 S\n0.513853 0.136178 0.877753 S\n0.513853 0.363822 0.377753 S\n0.486147 0.863822 0.122247 S\n0.450899 0.668104 0.549882 O\n0.549101 0.168104 0.950118 O\n0.549101 0.331896 0.450118 O\n0.450899 0.831896 0.049882 O\n0.387582 0.502039 0.659263 O\n0.612418 0.002039 0.840737 O\n0.612418 0.497961 0.340737 O\n0.387582 0.997961 0.159263 O\n0.099410 0.493255 0.793879 F\n0.900590 0.993255 0.706121 F\n0.900590 0.506745 0.206121 F\n0.099410 0.006745 0.293879 F\n0.618433 0.620608 0.924563 F\n0.381567 0.120608 0.575437 F\n0.381567 0.379392 0.075437 F\n0.618433 0.879392 0.424563 F\n0.039171 0.447826 0.928496 F\n0.960829 0.947826 0.571504 F\n0.960829 0.552174 0.071504 F\n0.039171 0.052174 0.428496 F\n0.598968 0.295143 0.835526 F\n0.401032 0.795143 0.664474 F\n0.401032 0.704857 0.164474 F\n0.598968 0.204857 0.335526 F\n0.675663 0.657404 0.788853 F\n0.324337 0.157404 0.711147 F\n0.324337 0.342596 0.211147 F\n0.675663 0.842596 0.288853 F\n0.088141 0.784386 0.880127 F\n0.911859 0.284386 0.619873 F\n0.911859 0.215614 0.119873 F\n0.088141 0.715614 0.380127 F\n0.778953 0.653764 0.640674 F\n0.221047 0.153764 0.859326 F\n0.221047 0.346236 0.359326 F\n0.778953 0.846236 0.140674 F\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Sb",
"S",
"O",
"F"
],
"chemical_system": "F-O-S-Sb",
"density": 2.5717917630864986,
"density_atomic": 0.05343722303284328,
"volume": 823.3960805365385,
"volume_molar": 11.269561586871207,
"formula_full": "Sb4 S4 O8 F28",
"formula_reduced": "SbSO2F7",
"formula_anonymous": "ABC2D7",
"energy": -225.65307096,
"energy_per_atom": -5.1284788854545456,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -207.22107096,
"band_gap": 3.4888,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0121533,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:36.435000Z",
"spacegroup": 14
},
{
"id": "mp-1177833",
"created_at": "2022-09-04T14:39:10.719827Z",
"structure_string": "Li8 V12 Bi4 O32\n1.0\n6.207264 6.187858 0.000000\n-6.207264 6.187858 0.000000\n0.000000 0.003223 8.738472\nLi V Bi O\n8 12 4 32\ndirect\n0.000122 0.247355 0.622568 Li\n0.752645 0.999878 0.377432 Li\n0.747848 0.499358 0.880737 Li\n0.500642 0.252152 0.119263 Li\n0.495741 0.755354 0.627688 Li\n0.251607 0.996270 0.872146 Li\n0.244646 0.504259 0.372312 Li\n0.003730 0.748393 0.127854 Li\n0.893916 0.106084 0.000000 V\n0.876525 0.858348 0.768559 V\n0.859138 0.623600 0.517387 V\n0.641398 0.876523 0.013772 V\n0.625774 0.639801 0.268150 V\n0.603351 0.396649 0.500000 V\n0.390088 0.891659 0.251353 V\n0.376400 0.140862 0.482613 V\n0.360199 0.374226 0.731850 V\n0.141652 0.123475 0.231441 V\n0.123477 0.358602 0.986228 V\n0.108341 0.609912 0.748647 V\n0.876070 0.367940 0.250303 Bi\n0.632060 0.123930 0.749697 Bi\n0.374359 0.625641 0.000000 Bi\n0.123040 0.876960 0.500000 Bi\n0.912252 0.114028 0.240746 O\n0.899275 0.339447 0.983921 O\n0.876574 0.627143 0.738954 O\n0.885972 0.087748 0.759254 O\n0.861783 0.853618 0.538876 O\n0.869482 0.877503 0.998496 O\n0.852811 0.643319 0.297136 O\n0.836768 0.398328 0.514995 O\n0.660553 0.100725 0.016079 O\n0.635481 0.861837 0.798047 O\n0.629110 0.625081 0.496542 O\n0.638756 0.645311 0.038342 O\n0.609780 0.426743 0.259023 O\n0.622527 0.863722 0.243440 O\n0.601672 0.163232 0.485005 O\n0.573257 0.390220 0.740977 O\n0.414332 0.887072 0.016353 O\n0.396097 0.664169 0.262279 O\n0.374919 0.370890 0.503458 O\n0.385839 0.916232 0.488691 O\n0.356681 0.147189 0.702864 O\n0.372857 0.123426 0.261046 O\n0.354689 0.361244 0.961658 O\n0.335831 0.603903 0.737721 O\n0.164984 0.888756 0.239502 O\n0.146382 0.138217 0.461124 O\n0.136278 0.377473 0.756560 O\n0.138163 0.364519 0.201953 O\n0.112928 0.585668 0.983647 O\n0.122497 0.130518 0.001504 O\n0.111244 0.835016 0.760498 O\n0.083768 0.614161 0.511309 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Li",
"V",
"Bi",
"O"
],
"chemical_system": "Bi-Li-O-V",
"density": 4.983787949119169,
"density_atomic": 0.08342226491896955,
"volume": 671.283620198929,
"volume_molar": 7.218865090572017,
"formula_full": "Li8 V12 Bi4 O32",
"formula_reduced": "Li2V3BiO8",
"formula_anonymous": "AB2C3D8",
"energy": -426.30015676,
"energy_per_atom": -7.612502799285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -383.91615676,
"band_gap": 0.4689999999999998,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 15.9997444,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:28.015000Z",
"spacegroup": 5
},
{
"id": "mp-35200",
"created_at": "2022-09-04T14:39:10.724348Z",
"structure_string": "Al2 O6\n1.0\n4.647428 -2.579027 0.000000\n4.647428 2.579027 0.000000\n3.216232 0.000000 4.231527\nAl O\n2 6\ndirect\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.500000 Al\n0.778249 0.250000 0.721751 O\n0.250000 0.721751 0.778249 O\n0.721751 0.778249 0.250000 O\n0.221751 0.750000 0.278249 O\n0.278249 0.221751 0.750000 O\n0.750000 0.278249 0.221751 O\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Al",
"O"
],
"chemical_system": "Al-O",
"density": 2.4548634744323863,
"density_atomic": 0.07886681746699697,
"volume": 101.4368305573852,
"volume_molar": 7.635835898310537,
"formula_full": "Al2 O6",
"formula_reduced": "AlO3",
"formula_anonymous": "AB3",
"energy": -49.87640345,
"energy_per_atom": -6.23455043125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -45.75440345,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0039053,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:31.087000Z",
"spacegroup": 167
},
{
"id": "mp-1068775",
"created_at": "2022-09-04T14:39:10.728290Z",
"structure_string": "Nd1 Si3 Os1\n1.0\n-2.129056 2.129056 4.980152\n2.129056 -2.129056 4.980152\n2.129056 2.129056 -4.980152\nNd Si Os\n1 3 1\ndirect\n0.999078 0.999078 0.000000 Nd\n0.418081 0.418081 0.000000 Si\n0.260980 0.760980 0.500000 Si\n0.760980 0.260980 0.500000 Si\n0.654881 0.654881 0.000000 Os\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Nd",
"Si",
"Os"
],
"chemical_system": "Nd-Os-Si",
"density": 7.700250611960903,
"density_atomic": 0.05537238698647199,
"volume": 90.2977146573354,
"volume_molar": 10.875710959455779,
"formula_full": "Nd1 Si3 Os1",
"formula_reduced": "NdSi3Os",
"formula_anonymous": "ABC3",
"energy": -35.17428408,
"energy_per_atom": -7.034856816,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -35.38728408,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0057934,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:36.568000Z",
"spacegroup": 107
},
{
"id": "mp-1043870",
"created_at": "2022-09-04T14:39:10.731459Z",
"structure_string": "La2 Mg2 Fe2 Ni2 O12\n1.0\n5.463001 0.000175 -0.000121\n0.000170 5.315619 0.014047\n-0.000171 0.021713 7.604697\nLa Mg Fe Ni O\n2 2 2 2 12\ndirect\n0.034928 0.992544 0.249150 La\n0.465101 0.492640 0.749144 La\n0.558252 0.528482 0.247873 Mg\n0.941703 0.028550 0.747841 Mg\n0.502570 0.000402 0.001945 Fe\n0.997442 0.500341 0.501953 Fe\n0.497027 0.001343 0.497575 Ni\n0.002975 0.501375 0.997576 Ni\n0.020863 0.630711 0.742286 O\n0.206642 0.184037 0.941162 O\n0.193245 0.200551 0.556955 O\n0.306716 0.700475 0.056940 O\n0.293337 0.683953 0.441162 O\n0.479142 0.130668 0.242319 O\n0.549101 0.926570 0.755896 O\n0.739243 0.272715 0.558231 O\n0.732469 0.262802 0.948885 O\n0.767654 0.762772 0.448915 O\n0.760721 0.772621 0.058257 O\n0.950870 0.426450 0.255931 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"La",
"Mg",
"Fe",
"Ni",
"O"
],
"chemical_system": "Fe-La-Mg-Ni-O",
"density": 5.6207081533965635,
"density_atomic": 0.09056621822218959,
"volume": 220.83289324208317,
"volume_molar": 6.649433837709387,
"formula_full": "La2 Mg2 Fe2 Ni2 O12",
"formula_reduced": "LaMgFeNiO6",
"formula_anonymous": "ABCDE6",
"energy": -144.82454546,
"energy_per_atom": -7.241227273,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -126.98654546,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0068856,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:28.187000Z",
"spacegroup": 7
},
{
"id": "mp-1184317",
"created_at": "2022-09-04T14:39:10.739878Z",
"structure_string": "Gd2 Mg2 O5\n1.0\n3.899529 0.000000 0.000000\n0.000000 3.899529 0.000000\n0.000000 0.000000 7.303567\nGd Mg O\n2 2 5\ndirect\n0.000000 0.000000 0.000000 Gd\n0.000000 0.000000 0.500000 Gd\n0.500000 0.500000 0.239884 Mg\n0.500000 0.500000 0.760116 Mg\n0.500000 0.000000 0.201164 O\n0.500000 0.000000 0.798836 O\n0.000000 0.500000 0.201164 O\n0.000000 0.500000 0.798836 O\n0.500000 0.500000 0.500000 O\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Gd",
"Mg",
"O"
],
"chemical_system": "Gd-Mg-O",
"density": 6.625190672832506,
"density_atomic": 0.08103696788062897,
"volume": 111.06042384578599,
"volume_molar": 7.431350058495375,
"formula_full": "Gd2 Mg2 O5",
"formula_reduced": "Gd2Mg2O5",
"formula_anonymous": "A2B2C5",
"energy": -84.79487935,
"energy_per_atom": -9.42165326111111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -81.35987935,
"band_gap": 0.6021000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.9886335,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:32.002000Z",
"spacegroup": 123
},
{
"id": "mp-1175318",
"created_at": "2022-09-04T14:39:10.740435Z",
"structure_string": "Li14 Mn10 O24\n1.0\n5.918320 0.088081 -0.520530\n1.102158 7.465290 1.506484\n0.276815 -0.069060 9.958587\nLi Mn O\n14 10 24\ndirect\n0.333264 0.666684 0.000006 Li\n0.833395 0.666658 0.000000 Li\n0.460071 0.166354 0.253961 Li\n0.960126 0.166363 0.253951 Li\n0.206548 0.166968 0.746052 Li\n0.706591 0.166984 0.746037 Li\n0.114570 0.517039 0.240940 Li\n0.614607 0.516941 0.240965 Li\n0.052098 0.816303 0.759059 Li\n0.552057 0.816384 0.759037 Li\n0.367281 0.507138 0.757230 Li\n0.867295 0.507125 0.757221 Li\n0.299354 0.826208 0.242774 Li\n0.799402 0.826192 0.242770 Li\n0.583449 0.666732 0.499988 Mn\n0.997402 0.990126 0.003708 Mn\n0.169266 0.343220 0.996305 Mn\n0.250937 0.999270 0.502253 Mn\n0.915707 0.334022 0.497784 Mn\n0.083235 0.666696 0.499911 Mn\n0.497456 0.990017 0.003728 Mn\n0.669202 0.343319 0.996279 Mn\n0.750954 0.999049 0.502055 Mn\n0.415678 0.334228 0.497968 Mn\n0.237326 0.082553 0.104880 O\n0.737292 0.082575 0.104855 O\n0.429370 0.250759 0.895152 O\n0.929333 0.250789 0.895123 O\n0.457367 0.094111 0.619180 O\n0.957331 0.094117 0.619117 O\n0.209322 0.239197 0.380877 O\n0.709316 0.239192 0.380830 O\n0.419756 0.398901 0.108221 O\n0.919747 0.398904 0.108241 O\n0.246917 0.934438 0.891767 O\n0.746900 0.934437 0.891778 O\n0.124378 0.425115 0.614897 O\n0.624434 0.425154 0.614911 O\n0.042295 0.908209 0.385099 O\n0.542244 0.908202 0.385063 O\n0.051997 0.771014 0.117207 O\n0.552007 0.770941 0.117224 O\n0.114662 0.562310 0.882806 O\n0.614665 0.562398 0.882783 O\n0.291584 0.758208 0.620324 O\n0.791606 0.758200 0.620307 O\n0.375107 0.575129 0.379709 O\n0.875096 0.575128 0.379668 O\n",
"nsites": 48,
"nelements": 3,
"elements": [
"Li",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 3.882229670516823,
"density_atomic": 0.10889513806240195,
"volume": 440.7910293707859,
"volume_molar": 5.530220051283681,
"formula_full": "Li14 Mn10 O24",
"formula_reduced": "Li7Mn5O12",
"formula_anonymous": "A5B7C12",
"energy": -339.21527232,
"energy_per_atom": -7.06698484,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -306.04727232,
"band_gap": 0.6867999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.41e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:36.885000Z",
"spacegroup": 2
},
{
"id": "mp-1219677",
"created_at": "2022-09-04T14:39:07.671612Z",
"structure_string": "Si18 C20 N2 O36\n1.0\n6.647233 8.471366 0.000000\n-6.647233 8.471366 0.000000\n0.000000 3.267368 10.220427\nSi C N O\n18 20 2 36\ndirect\n0.739412 0.500360 0.260306 Si\n0.259526 0.739973 0.499992 Si\n0.499663 0.260061 0.739869 Si\n0.500360 0.739412 0.260306 Si\n0.260061 0.499663 0.739869 Si\n0.739973 0.259526 0.499992 Si\n0.930162 0.698032 0.164516 Si\n0.163619 0.931012 0.698141 Si\n0.697964 0.164592 0.930852 Si\n0.698032 0.930162 0.164516 Si\n0.164592 0.697964 0.930852 Si\n0.931012 0.163619 0.698141 Si\n0.069788 0.301295 0.836510 Si\n0.835646 0.068810 0.302178 Si\n0.302259 0.835024 0.069553 Si\n0.301295 0.069788 0.836510 Si\n0.835024 0.302259 0.069553 Si\n0.068810 0.835646 0.302178 Si\n0.761242 0.761242 0.797282 C\n0.240594 0.240594 0.200298 C\n0.847597 0.743065 0.671882 C\n0.743065 0.847597 0.671882 C\n0.686259 0.686259 0.885097 C\n0.149174 0.261883 0.325816 C\n0.261883 0.149174 0.325816 C\n0.317197 0.317197 0.113434 C\n0.853522 0.614467 0.630893 C\n0.614467 0.853522 0.630893 C\n0.634074 0.634074 0.799850 C\n0.178180 0.366895 0.365963 C\n0.366895 0.178180 0.365963 C\n0.365108 0.365108 0.193151 C\n0.712650 0.591145 0.679714 C\n0.627920 0.627920 0.583500 C\n0.591145 0.712650 0.679714 C\n0.275401 0.434398 0.301700 C\n0.322698 0.322698 0.412267 C\n0.434398 0.275401 0.301700 C\n0.943487 0.543915 0.568524 N\n0.543915 0.943487 0.568524 N\n0.039823 0.657419 0.039850 O\n0.038421 0.038421 0.657083 O\n0.657419 0.039823 0.039850 O\n0.959883 0.342671 0.960469 O\n0.960387 0.960387 0.342437 O\n0.342671 0.959883 0.960469 O\n0.738135 0.396120 0.396754 O\n0.396120 0.738135 0.396754 O\n0.398070 0.398070 0.737317 O\n0.262311 0.601651 0.601719 O\n0.601651 0.262311 0.601719 O\n0.601559 0.601559 0.261255 O\n0.998869 0.732787 0.268148 O\n0.265123 0.001603 0.733408 O\n0.731284 0.269060 0.999606 O\n0.732787 0.998869 0.268148 O\n0.269060 0.731284 0.999606 O\n0.001603 0.265123 0.733408 O\n0.859332 0.576147 0.237816 O\n0.238483 0.858284 0.577716 O\n0.577003 0.238581 0.858812 O\n0.576147 0.859332 0.237816 O\n0.238581 0.577003 0.858812 O\n0.858284 0.238483 0.577716 O\n0.140626 0.423298 0.763526 O\n0.762737 0.138823 0.425035 O\n0.423882 0.761793 0.140315 O\n0.423298 0.140626 0.763526 O\n0.761793 0.423882 0.140315 O\n0.138823 0.762737 0.425035 O\n0.824776 0.824776 0.111515 O\n0.111661 0.825228 0.825822 O\n0.825228 0.111661 0.825822 O\n0.175447 0.175447 0.890296 O\n0.887057 0.174663 0.174638 O\n0.174663 0.887057 0.174638 O\n",
"nsites": 76,
"nelements": 4,
"elements": [
"Si",
"C",
"N",
"O"
],
"chemical_system": "C-N-O-Si",
"density": 1.9471857230963698,
"density_atomic": 0.06602679373867418,
"volume": 1151.0478655195425,
"volume_molar": 9.120752983758205,
"formula_full": "Si18 C20 N2 O36",
"formula_reduced": "Si9C10NO18",
"formula_anonymous": "AB9C10D18",
"energy": -610.2455233799999,
"energy_per_atom": -8.029546360263156,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -584.79152338,
"band_gap": 0.0077,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.063128,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:32.410000Z",
"spacegroup": 8
}
]
}