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_gap_direct&page=122",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_gap_direct&page=120",
"results": [
{
"id": "mp-1192907",
"created_at": "2022-09-04T14:39:09.604898Z",
"structure_string": "Cr6 P4 O16\n1.0\n-4.807103 0.000000 0.535823\n0.235537 0.000000 -7.995979\n0.000000 -10.782286 0.000000\nCr P O\n6 4 16\ndirect\n0.479158 0.455342 0.818219 Cr\n0.979158 0.955342 0.681781 Cr\n0.520842 0.544658 0.181781 Cr\n0.020842 0.044658 0.318219 Cr\n0.500000 0.500000 0.500000 Cr\n0.000000 0.000000 0.000000 Cr\n0.055608 0.587914 0.681361 P\n0.555608 0.087914 0.818639 P\n0.944392 0.412086 0.318639 P\n0.444392 0.912086 0.181361 P\n0.724452 0.558871 0.672928 O\n0.224452 0.058871 0.827072 O\n0.275548 0.441129 0.327072 O\n0.775548 0.941129 0.172928 O\n0.171682 0.442930 0.612352 O\n0.671682 0.942930 0.887648 O\n0.828318 0.557070 0.387648 O\n0.328318 0.057070 0.112352 O\n0.162745 0.761929 0.622375 O\n0.662745 0.261929 0.877625 O\n0.837255 0.238071 0.377625 O\n0.337255 0.738071 0.122375 O\n0.147723 0.583867 0.819278 O\n0.647723 0.083867 0.680722 O\n0.852277 0.416133 0.180722 O\n0.352277 0.916133 0.319278 O\n",
"nsites": 26,
"nelements": 3,
"elements": [
"Cr",
"P",
"O"
],
"chemical_system": "Cr-O-P",
"density": 2.7811921807169293,
"density_atomic": 0.06294130484891035,
"volume": 413.08326960193483,
"volume_molar": 9.56786767363031,
"formula_full": "Cr6 P4 O16",
"formula_reduced": "Cr3(PO4)2",
"formula_anonymous": "A2B3C8",
"energy": -218.34607164,
"energy_per_atom": -8.397925832307692,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -195.36007164,
"band_gap": 1.9389,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 23.9998824,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41.385000Z",
"spacegroup": 14
},
{
"id": "mp-776211",
"created_at": "2022-09-04T14:39:09.519090Z",
"structure_string": "Cr12 Ni8 O48\n1.0\n8.680918 -0.010204 0.000000\n-0.178064 12.312639 0.000000\n0.000000 0.000000 9.036621\nCr Ni O\n12 8 48\ndirect\n0.034915 0.489376 0.253933 Cr\n0.108670 0.848382 0.378457 Cr\n0.108484 0.141102 0.111569 Cr\n0.391330 0.651618 0.878457 Cr\n0.391516 0.358898 0.611569 Cr\n0.465085 0.010624 0.753933 Cr\n0.534914 0.989376 0.246067 Cr\n0.608484 0.641102 0.388431 Cr\n0.608670 0.348382 0.121543 Cr\n0.891516 0.858898 0.888431 Cr\n0.891330 0.151618 0.621543 Cr\n0.965086 0.510624 0.746067 Cr\n0.253161 0.885881 0.028378 Ni\n0.246839 0.614119 0.528378 Ni\n0.252578 0.381262 0.970660 Ni\n0.247422 0.118738 0.470660 Ni\n0.752578 0.881262 0.529340 Ni\n0.747422 0.618738 0.029340 Ni\n0.753161 0.385881 0.471622 Ni\n0.746839 0.114119 0.971622 Ni\n0.070252 0.449354 0.870821 O\n0.076724 0.901111 0.885628 O\n0.067818 0.612539 0.663717 O\n0.068492 0.189629 0.576638 O\n0.093464 0.585799 0.372573 O\n0.120110 0.839585 0.191641 O\n0.139028 0.975286 0.430197 O\n0.128220 0.243251 0.994744 O\n0.158455 0.179142 0.280015 O\n0.184548 0.432147 0.174719 O\n0.236310 0.771055 0.467129 O\n0.263690 0.728945 0.967129 O\n0.229309 0.042408 0.058982 O\n0.270691 0.457592 0.558982 O\n0.315452 0.067853 0.674719 O\n0.341545 0.320858 0.780015 O\n0.360972 0.524714 0.930197 O\n0.371780 0.256749 0.494744 O\n0.379890 0.660415 0.691641 O\n0.406536 0.914201 0.872573 O\n0.432182 0.887461 0.163717 O\n0.423276 0.598889 0.385628 O\n0.431508 0.310371 0.076638 O\n0.429748 0.050646 0.370821 O\n0.570252 0.949354 0.629179 O\n0.568492 0.689629 0.923362 O\n0.576723 0.401111 0.614372 O\n0.567818 0.112539 0.836283 O\n0.593464 0.085799 0.127427 O\n0.620110 0.339585 0.308359 O\n0.628220 0.743251 0.505256 O\n0.639028 0.475286 0.069803 O\n0.658455 0.679142 0.219985 O\n0.684548 0.932147 0.325281 O\n0.729309 0.542408 0.441018 O\n0.770691 0.957592 0.941018 O\n0.736310 0.271055 0.032871 O\n0.763690 0.228945 0.532871 O\n0.815452 0.567853 0.825281 O\n0.841545 0.820858 0.719985 O\n0.871780 0.756749 0.005256 O\n0.860972 0.024714 0.569803 O\n0.879890 0.160415 0.808359 O\n0.906536 0.414201 0.627427 O\n0.931508 0.810371 0.423362 O\n0.932182 0.387461 0.336283 O\n0.923277 0.098889 0.114372 O\n0.929748 0.550646 0.129179 O\n",
"nsites": 68,
"nelements": 3,
"elements": [
"Cr",
"Ni",
"O"
],
"chemical_system": "Cr-Ni-O",
"density": 3.2002950992790913,
"density_atomic": 0.07040336659597068,
"volume": 965.862902412564,
"volume_molar": 8.553768166456772,
"formula_full": "Cr12 Ni8 O48",
"formula_reduced": "Cr3(NiO6)2",
"formula_anonymous": "A2B3C12",
"energy": -491.93584451,
"energy_per_atom": -7.234350654558823,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -414.64384451,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0019543,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:33.790000Z",
"spacegroup": 14
},
{
"id": "mp-761276",
"created_at": "2022-09-04T14:39:09.523362Z",
"structure_string": "Li4 Ni3 O6 F1\n1.0\n2.070373 4.609349 0.000000\n-2.070373 4.609349 0.000000\n0.000000 0.925188 6.306757\nLi Ni O F\n4 3 6 1\ndirect\n0.424933 0.424933 0.711498 Li\n0.719671 0.719671 0.857259 Li\n0.280329 0.280329 0.142741 Li\n0.575067 0.575067 0.288502 Li\n0.143014 0.143014 0.574139 Ni\n0.000000 0.000000 0.000000 Ni\n0.856986 0.856986 0.425861 Ni\n0.192856 0.192856 0.864115 O\n0.657782 0.657782 0.560754 O\n0.944387 0.944387 0.717193 O\n0.807144 0.807144 0.135885 O\n0.342218 0.342218 0.439246 O\n0.055613 0.055613 0.282807 O\n0.500000 0.500000 0.000000 F\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Li",
"Ni",
"O",
"F"
],
"chemical_system": "F-Li-Ni-O",
"density": 4.39841556118515,
"density_atomic": 0.1163064378047805,
"volume": 120.37166870761614,
"volume_molar": 5.177822374809654,
"formula_full": "Li4 Ni3 O6 F1",
"formula_reduced": "Li4Ni3O6F",
"formula_anonymous": "AB3C4D6",
"energy": -80.00028739,
"energy_per_atom": -5.7143062421428565,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -67.79328739,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.9996163,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41.961000Z",
"spacegroup": 12
},
{
"id": "mp-758919",
"created_at": "2022-09-04T14:39:09.526433Z",
"structure_string": "Li4 Fe4 P4 O20\n1.0\n2.659982 6.653261 0.000000\n-2.659982 6.653261 0.000000\n0.000000 3.938286 9.959117\nLi Fe P O\n4 4 4 20\ndirect\n0.989777 0.010223 0.750000 Li\n0.000000 0.500000 0.000000 Li\n0.010223 0.989777 0.250000 Li\n0.500000 0.000000 0.500000 Li\n0.500000 0.000000 0.000000 Fe\n0.000000 0.000000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.000000 0.500000 0.500000 Fe\n0.618734 0.629428 0.815960 P\n0.629428 0.618734 0.315960 P\n0.381266 0.370572 0.184040 P\n0.370572 0.381266 0.684040 P\n0.310328 0.317639 0.836582 O\n0.689801 0.711918 0.896315 O\n0.162705 0.092023 0.041762 O\n0.309018 0.791161 0.852605 O\n0.802488 0.316764 0.853317 O\n0.837295 0.907977 0.958238 O\n0.689672 0.682361 0.163418 O\n0.310199 0.288082 0.103685 O\n0.791161 0.309018 0.352605 O\n0.316764 0.802488 0.353317 O\n0.690982 0.208839 0.147395 O\n0.197512 0.683236 0.146683 O\n0.317639 0.310328 0.336582 O\n0.711918 0.689801 0.396315 O\n0.092023 0.162705 0.541762 O\n0.208839 0.690982 0.647395 O\n0.683236 0.197512 0.646683 O\n0.907977 0.837295 0.458238 O\n0.288082 0.310199 0.603685 O\n0.682361 0.689672 0.663418 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Li-O-P",
"density": 3.2740606106106114,
"density_atomic": 0.09077910354099429,
"volume": 352.5040317846865,
"volume_molar": 6.63384030585905,
"formula_full": "Li4 Fe4 P4 O20",
"formula_reduced": "LiFePO5",
"formula_anonymous": "ABCD5",
"energy": -231.41861125,
"energy_per_atom": -7.2318316015625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -208.65461125,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0025154,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:36.292000Z",
"spacegroup": 15
},
{
"id": "mp-758357",
"created_at": "2022-09-04T14:39:09.530484Z",
"structure_string": "Li6 Ti6 P8 O32\n1.0\n3.227994 9.648961 0.000000\n-3.227994 9.648961 0.000000\n0.000000 0.246874 10.710732\nLi Ti P O\n6 6 8 32\ndirect\n0.791730 0.070591 0.471135 Li\n0.070591 0.791730 0.971135 Li\n0.929409 0.208270 0.028865 Li\n0.208270 0.929409 0.528865 Li\n0.409372 0.590628 0.250000 Li\n0.590628 0.409372 0.750000 Li\n0.365837 0.324991 0.248481 Ti\n0.324991 0.365837 0.748481 Ti\n0.500000 0.000000 0.000000 Ti\n0.000000 0.500000 0.500000 Ti\n0.675009 0.634163 0.251519 Ti\n0.634163 0.675009 0.751519 Ti\n0.255979 0.583616 0.491723 P\n0.583616 0.255979 0.991723 P\n0.819098 0.783290 0.243585 P\n0.783290 0.819098 0.743585 P\n0.216710 0.180902 0.256415 P\n0.180902 0.216710 0.756415 P\n0.416384 0.744021 0.008277 P\n0.744021 0.416384 0.508277 P\n0.184422 0.780455 0.461573 O\n0.780455 0.184422 0.961573 O\n0.470462 0.375573 0.120079 O\n0.421295 0.407071 0.386662 O\n0.375573 0.470462 0.620079 O\n0.407071 0.421295 0.886662 O\n0.051573 0.655856 0.492610 O\n0.053717 0.637092 0.211900 O\n0.655856 0.051573 0.992610 O\n0.679308 0.013246 0.277473 O\n0.637092 0.053717 0.711900 O\n0.013246 0.679308 0.777473 O\n0.228721 0.277247 0.362492 O\n0.308738 0.199824 0.146650 O\n0.277247 0.228721 0.862492 O\n0.199824 0.308738 0.646650 O\n0.800176 0.691262 0.353350 O\n0.722753 0.771279 0.137508 O\n0.691262 0.800176 0.853350 O\n0.771279 0.722753 0.637508 O\n0.986754 0.320692 0.222527 O\n0.362908 0.946283 0.288100 O\n0.320692 0.986754 0.722527 O\n0.344144 0.948427 0.007390 O\n0.946283 0.362908 0.788100 O\n0.948427 0.344144 0.507390 O\n0.592929 0.578705 0.113338 O\n0.624427 0.529538 0.379921 O\n0.578705 0.592929 0.613338 O\n0.529538 0.624427 0.879921 O\n0.219545 0.815578 0.038427 O\n0.815578 0.219545 0.538427 O\n",
"nsites": 52,
"nelements": 4,
"elements": [
"Li",
"Ti",
"P",
"O"
],
"chemical_system": "Li-O-P-Ti",
"density": 2.7093340038135847,
"density_atomic": 0.07793650484345704,
"volume": 667.2098024468379,
"volume_molar": 7.7269833592050965,
"formula_full": "Li6 Ti6 P8 O32",
"formula_reduced": "Li3Ti3(PO4)4",
"formula_anonymous": "A3B3C4D16",
"energy": -408.98382508,
"energy_per_atom": -7.865073559230769,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -386.99982508,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0015465,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:31.098000Z",
"spacegroup": 15
},
{
"id": "mp-760013",
"created_at": "2022-09-04T14:39:09.533198Z",
"structure_string": "Li9 V6 O12 F6\n1.0\n4.359393 2.521825 0.000000\n-4.359393 2.521825 0.000000\n0.000000 0.047999 14.890490\nLi V O F\n9 6 12 6\ndirect\n0.673837 0.326163 0.000000 Li\n0.665483 0.334517 0.500000 Li\n0.330753 0.669247 0.500000 Li\n0.332862 0.667138 0.000000 Li\n0.004555 0.667547 0.141624 Li\n0.668127 0.671107 0.856909 Li\n0.989564 0.010436 0.000000 Li\n0.332453 0.995445 0.858376 Li\n0.328893 0.331873 0.143091 Li\n0.680613 0.004809 0.667318 V\n0.995191 0.319387 0.332682 V\n0.001917 0.668369 0.668201 V\n0.671506 0.678472 0.332899 V\n0.331631 0.998083 0.331799 V\n0.321528 0.328494 0.667101 V\n0.656758 0.001334 0.408233 O\n0.660987 0.331991 0.734858 O\n0.668009 0.339013 0.265142 O\n0.998666 0.343242 0.591767 O\n0.343798 0.674695 0.735511 O\n0.325305 0.656202 0.264489 O\n0.999072 0.657284 0.405861 O\n0.658500 0.658296 0.593941 O\n0.006255 0.001510 0.261909 O\n0.998490 0.993745 0.738091 O\n0.342716 0.000928 0.594139 O\n0.341704 0.341500 0.406059 O\n0.649088 0.984886 0.921940 F\n0.015114 0.350912 0.078060 F\n0.000332 0.691349 0.920592 F\n0.669148 0.647857 0.080472 F\n0.308651 0.999668 0.079408 F\n0.352143 0.330852 0.919528 F\n",
"nsites": 33,
"nelements": 4,
"elements": [
"Li",
"V",
"O",
"F"
],
"chemical_system": "F-Li-O-V",
"density": 3.4189618662208936,
"density_atomic": 0.10079383897557015,
"volume": 327.4009635449877,
"volume_molar": 5.974711174022862,
"formula_full": "Li9 V6 O12 F6",
"formula_reduced": "Li3V2(O2F)2",
"formula_anonymous": "A2B2C3D4",
"energy": -230.2405822,
"energy_per_atom": -6.97698733939394,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -209.0245822,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.0004842,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:36.755000Z",
"spacegroup": 5
},
{
"id": "mp-1218541",
"created_at": "2022-09-04T14:39:09.649143Z",
"structure_string": "Sr3 Ca1 Sn16\n1.0\n-2.379727 7.063954 8.697994\n2.379727 -7.063954 8.697994\n2.379727 7.063954 -8.697994\nSr Ca Sn\n3 1 16\ndirect\n0.111894 0.611894 0.500000 Sr\n0.137614 0.387905 0.749709 Sr\n0.638196 0.387905 0.250291 Sr\n0.612108 0.612108 0.000000 Ca\n0.909995 0.409995 0.500000 Sn\n0.411540 0.411540 0.000000 Sn\n0.838727 0.590104 0.248623 Sn\n0.341482 0.590104 0.751377 Sn\n0.907086 0.802988 0.104098 Sn\n0.408794 0.804101 0.604693 Sn\n0.838350 0.194877 0.643473 Sn\n0.341760 0.195954 0.145806 Sn\n0.698889 0.802988 0.895902 Sn\n0.199408 0.804101 0.395307 Sn\n0.050148 0.195954 0.854194 Sn\n0.551405 0.194877 0.356527 Sn\n0.624738 0.001346 0.623392 Sn\n0.124806 0.999956 0.124850 Sn\n0.875106 0.999956 0.875150 Sn\n0.377955 0.001346 0.376608 Sn\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Sr",
"Ca",
"Sn"
],
"chemical_system": "Ca-Sn-Sr",
"density": 6.252750307271153,
"density_atomic": 0.03419604658455203,
"volume": 584.8629300041644,
"volume_molar": 17.61063444895553,
"formula_full": "Sr3 Ca1 Sn16",
"formula_reduced": "Sr3CaSn16",
"formula_anonymous": "AB3C16",
"energy": -77.39679671,
"energy_per_atom": -3.8698398355,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -77.39679671,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0039583,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:32.728000Z",
"spacegroup": 44
},
{
"id": "mp-759589",
"created_at": "2022-09-04T14:39:09.553295Z",
"structure_string": "Li8 Ti4 Mn10 O24\n1.0\n9.073051 0.000000 0.000000\n0.000000 5.294156 0.000000\n0.000000 1.574474 9.941233\nLi Ti Mn O\n8 4 10 24\ndirect\n0.907359 0.007214 0.741687 Li\n0.910975 0.492213 0.259146 Li\n0.585479 0.752645 0.501782 Li\n0.589679 0.501741 0.259355 Li\n0.407359 0.992786 0.258313 Li\n0.410975 0.507787 0.740854 Li\n0.085479 0.247355 0.498218 Li\n0.089679 0.498259 0.740645 Li\n0.757257 0.241295 0.504838 Ti\n0.753276 0.758330 0.993399 Ti\n0.253276 0.241670 0.006601 Ti\n0.257257 0.758705 0.495162 Ti\n0.921778 0.250079 0.005188 Mn\n0.926403 0.750674 0.494694 Mn\n0.746991 0.989858 0.256678 Mn\n0.579953 0.245852 0.998410 Mn\n0.737504 0.517726 0.739576 Mn\n0.426403 0.249326 0.505306 Mn\n0.421778 0.749921 0.994812 Mn\n0.246991 0.010142 0.743322 Mn\n0.237504 0.482274 0.260424 Mn\n0.079953 0.754148 0.001590 Mn\n0.895202 0.142654 0.381105 O\n0.897445 0.854366 0.116767 O\n0.769484 0.887341 0.604663 O\n0.760392 0.102867 0.892977 O\n0.900073 0.635464 0.878337 O\n0.898036 0.363888 0.624655 O\n0.588187 0.143164 0.386543 O\n0.762445 0.614873 0.386653 O\n0.590228 0.857370 0.117019 O\n0.752584 0.387958 0.113581 O\n0.590359 0.625709 0.885822 O\n0.587955 0.379195 0.607799 O\n0.397445 0.145634 0.883233 O\n0.395202 0.857346 0.618895 O\n0.269484 0.112659 0.395337 O\n0.398036 0.636112 0.375345 O\n0.260392 0.897133 0.107023 O\n0.400073 0.364536 0.121663 O\n0.090228 0.142630 0.882981 O\n0.262445 0.385127 0.613347 O\n0.088187 0.856836 0.613457 O\n0.252584 0.612042 0.886419 O\n0.087955 0.620805 0.392201 O\n0.090359 0.374291 0.114178 O\n",
"nsites": 46,
"nelements": 4,
"elements": [
"Li",
"Ti",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O-Ti",
"density": 4.104629823350617,
"density_atomic": 0.09633131583083895,
"volume": 477.51865115989443,
"volume_molar": 6.251488114804828,
"formula_full": "Li8 Ti4 Mn10 O24",
"formula_reduced": "Li4Ti2Mn5O12",
"formula_anonymous": "A2B4C5D12",
"energy": -370.47200682,
"energy_per_atom": -8.053739278695652,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -337.30400682,
"band_gap": 0.4115999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 46.0000002,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:33.204000Z",
"spacegroup": 4
},
{
"id": "mp-9289",
"created_at": "2022-09-04T14:39:09.575882Z",
"structure_string": "Zr2 Sn2 Te2\n1.0\n4.109961 0.000000 0.000000\n0.000000 4.109961 0.000000\n0.000000 0.000000 8.807039\nZr Sn Te\n2 2 2\ndirect\n0.500000 0.000000 0.263928 Zr\n0.000000 0.500000 0.736072 Zr\n0.000000 0.000000 0.000000 Sn\n0.500000 0.500000 0.000000 Sn\n0.500000 0.000000 0.619150 Te\n0.000000 0.500000 0.380850 Te\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Zr",
"Sn",
"Te"
],
"chemical_system": "Sn-Te-Zr",
"density": 7.535139520070547,
"density_atomic": 0.04033164438407855,
"volume": 148.7665601447329,
"volume_molar": 14.931552759543123,
"formula_full": "Zr2 Sn2 Te2",
"formula_reduced": "ZrSnTe",
"formula_anonymous": "ABC",
"energy": -36.32707889,
"energy_per_atom": -6.054513148333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -35.48307889,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2e-07,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:36.586000Z",
"spacegroup": 129
},
{
"id": "mp-761922",
"created_at": "2022-09-04T14:39:09.579157Z",
"structure_string": "Li2 Nb2 Te6 O24\n1.0\n7.440119 0.000000 0.000000\n0.325990 7.437250 0.000000\n0.298380 0.327768 7.433129\nLi Nb Te O\n2 2 6 24\ndirect\n0.776671 0.269110 0.272831 Li\n0.283627 0.792390 0.787377 Li\n0.995125 0.998272 0.999827 Nb\n0.499094 0.998720 0.495615 Nb\n0.999651 0.498736 0.994894 Te\n0.999077 0.994531 0.499924 Te\n0.499589 0.000559 0.999511 Te\n0.999128 0.499111 0.498713 Te\n0.498742 0.496600 0.998202 Te\n0.495312 0.499696 0.498622 Te\n0.249547 0.429210 0.059013 O\n0.056386 0.944395 0.253967 O\n0.052797 0.250201 0.428622 O\n0.425894 0.744572 0.050911 O\n0.439887 0.058083 0.242794 O\n0.246518 0.566416 0.435095 O\n0.061490 0.430050 0.746367 O\n0.560840 0.430431 0.247099 O\n0.242626 0.936399 0.563942 O\n0.742519 0.944628 0.062427 O\n0.441638 0.255224 0.554523 O\n0.936332 0.256573 0.057359 O\n0.060903 0.740114 0.934283 O\n0.553260 0.740995 0.440575 O\n0.253126 0.041897 0.934101 O\n0.754275 0.055419 0.434407 O\n0.432123 0.565271 0.748865 O\n0.930541 0.555259 0.247118 O\n0.747662 0.426106 0.548711 O\n0.548018 0.937061 0.754005 O\n0.566221 0.250999 0.934566 O\n0.931020 0.743792 0.563484 O\n0.938859 0.051038 0.743715 O\n0.746953 0.565073 0.934688 O\n",
"nsites": 34,
"nelements": 4,
"elements": [
"Li",
"Nb",
"Te",
"O"
],
"chemical_system": "Li-Nb-O-Te",
"density": 5.447376139058824,
"density_atomic": 0.08266372752776778,
"volume": 411.30494615765997,
"volume_molar": 7.285106708957792,
"formula_full": "Li2 Nb2 Te6 O24",
"formula_reduced": "LiNb(TeO4)3",
"formula_anonymous": "ABC3D12",
"energy": -222.62186984,
"energy_per_atom": -6.5477020541176465,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -206.13386984,
"band_gap": 1.2609000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004494,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.875000Z",
"spacegroup": 1
},
{
"id": "mp-4807",
"created_at": "2022-09-04T14:39:09.580417Z",
"structure_string": "Ag4 As4 F28\n1.0\n7.220359 0.000000 0.000000\n0.000000 7.853447 0.000000\n0.000000 0.000000 10.012028\nAg As F\n4 4 28\ndirect\n0.250000 0.636127 0.742789 Ag\n0.750000 0.363873 0.257211 Ag\n0.250000 0.136127 0.757211 Ag\n0.750000 0.863873 0.242789 Ag\n0.250000 0.800326 0.059942 As\n0.750000 0.199674 0.940058 As\n0.250000 0.300326 0.440058 As\n0.750000 0.699674 0.559942 As\n0.924737 0.125649 0.829336 F\n0.424737 0.874351 0.170664 F\n0.575263 0.625649 0.670664 F\n0.075263 0.374351 0.329336 F\n0.075263 0.874351 0.170664 F\n0.575263 0.125649 0.829336 F\n0.424737 0.374351 0.329336 F\n0.924737 0.625649 0.670664 F\n0.750000 0.610974 0.193805 F\n0.250000 0.389026 0.806195 F\n0.750000 0.110974 0.306195 F\n0.250000 0.889026 0.693805 F\n0.750000 0.493577 0.482598 F\n0.250000 0.506423 0.517402 F\n0.750000 0.993577 0.017402 F\n0.250000 0.006423 0.982598 F\n0.750000 0.899220 0.634685 F\n0.250000 0.100780 0.365315 F\n0.750000 0.399220 0.865315 F\n0.250000 0.600780 0.134685 F\n0.922164 0.767169 0.441984 F\n0.422164 0.232831 0.558016 F\n0.577836 0.267169 0.058016 F\n0.077836 0.732831 0.941984 F\n0.077836 0.232831 0.558016 F\n0.577836 0.767169 0.441984 F\n0.422164 0.732831 0.941984 F\n0.922164 0.267169 0.058016 F\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Ag",
"As",
"F"
],
"chemical_system": "Ag-As-F",
"density": 3.6944572915677063,
"density_atomic": 0.06341052320831816,
"volume": 567.7291114872481,
"volume_molar": 9.497068397016504,
"formula_full": "Ag4 As4 F28",
"formula_reduced": "AgAsF7",
"formula_anonymous": "ABC7",
"energy": -159.48183427,
"energy_per_atom": -4.430050951944445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -146.54583427,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0032245,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:31.312000Z",
"spacegroup": 62
},
{
"id": "mp-1176139",
"created_at": "2022-09-04T14:39:10.811952Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.109123 0.000000 0.000000\n-0.095227 5.908349 0.000000\n-1.814811 -2.552276 9.546972\nLi Mn Co O\n9 2 5 16\ndirect\n0.498526 0.750563 0.000869 Li\n0.261094 0.374556 0.743732 Li\n0.508559 0.244806 0.995742 Li\n0.241150 0.867550 0.745813 Li\n0.751322 0.127859 0.254019 Li\n0.743739 0.635275 0.257442 Li\n0.997198 0.498331 0.498576 Li\n0.997195 0.006145 0.502631 Li\n0.746626 0.627058 0.749108 Li\n0.002047 0.992672 0.996710 Mn\n0.000379 0.492963 0.994666 Mn\n0.503760 0.261308 0.505272 Co\n0.246673 0.876190 0.250051 Co\n0.752842 0.120999 0.749926 Co\n0.498000 0.751051 0.509126 Co\n0.255440 0.376656 0.252018 Co\n0.349765 0.053369 0.127859 O\n0.116215 0.702806 0.891881 O\n0.358189 0.541864 0.122313 O\n0.105163 0.160266 0.870589 O\n0.617505 0.448905 0.381253 O\n0.587096 0.936170 0.374254 O\n0.849965 0.848474 0.633399 O\n0.847291 0.294894 0.628434 O\n0.657166 0.408547 0.867638 O\n0.403633 0.067186 0.631707 O\n0.658922 0.951277 0.875086 O\n0.370443 0.567740 0.614876 O\n0.895406 0.827273 0.125386 O\n0.898744 0.290190 0.110188 O\n0.142954 0.204410 0.376193 O\n0.136992 0.692650 0.363243 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.165912337547188,
"density_atomic": 0.11103805107426531,
"volume": 288.1894962169096,
"volume_molar": 5.423492849286617,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -208.6029052,
"energy_per_atom": -6.5188407875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -186.0849052,
"band_gap": 0.8069000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0000592,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:37.147000Z",
"spacegroup": 1
}
]
}