HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_theoretical&page=12131",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_theoretical&page=12129",
"results": [
{
"id": "mp-752409",
"created_at": "2022-09-04T14:41:50.187167Z",
"structure_string": "V4 Ge4 O14\n1.0\n3.698298 4.203908 -0.076241\n-3.697910 4.203562 0.076361\n3.657637 0.000309 9.385660\nV Ge O\n4 4 14\ndirect\n0.377731 0.774246 0.021174 V\n0.274222 0.877742 0.478944 V\n0.725867 0.122216 0.521055 V\n0.622244 0.225822 0.978845 V\n0.807597 0.694530 0.705668 Ge\n0.805323 0.692215 0.205804 Ge\n0.194694 0.307785 0.794187 Ge\n0.192383 0.305462 0.294346 Ge\n0.081677 0.581576 0.749872 O\n0.918257 0.418394 0.250129 O\n0.677214 0.467372 0.614291 O\n0.032616 0.822706 0.114343 O\n0.967307 0.177337 0.885626 O\n0.322852 0.532566 0.385697 O\n0.399614 0.408835 0.899791 O\n0.091406 0.100282 0.399739 O\n0.908668 0.899642 0.600224 O\n0.600328 0.591217 0.100256 O\n0.376707 0.084519 0.634595 O\n0.415412 0.123427 0.134528 O\n0.584532 0.876637 0.865480 O\n0.623347 0.915475 0.365404 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"V",
"Ge",
"O"
],
"chemical_system": "Ge-O-V",
"density": 4.054883022033518,
"density_atomic": 0.07478860037873113,
"volume": 294.1624778186985,
"volume_molar": 8.052217489702636,
"formula_full": "V4 Ge4 O14",
"formula_reduced": "V2Ge2O7",
"formula_anonymous": "A2B2C7",
"energy": -173.8820267,
"energy_per_atom": -7.903728486363637,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -157.4640267,
"band_gap": 1.6433,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.74e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:31.713000Z",
"spacegroup": 15
},
{
"id": "mp-1279798",
"created_at": "2022-09-04T14:41:50.192477Z",
"structure_string": "Na4 Ni4 O8\n1.0\n3.048999 0.114957 0.000963\n0.190075 5.065751 0.001827\n0.002579 0.003893 10.665521\nNa Ni O\n4 4 8\ndirect\n0.472384 0.156931 0.249901 Na\n0.971949 0.656873 0.249930 Na\n0.028325 0.343291 0.750005 Na\n0.527882 0.843231 0.750049 Na\n0.500063 0.499901 0.500057 Ni\n0.499509 0.499830 0.999953 Ni\n0.000062 0.999991 0.500048 Ni\n0.999628 0.999792 0.999911 Ni\n0.958039 0.319116 0.401982 O\n0.457502 0.819138 0.401963 O\n0.542401 0.180848 0.598241 O\n0.041846 0.680824 0.598246 O\n0.542155 0.180912 0.901764 O\n0.041680 0.680908 0.901778 O\n0.958529 0.319210 0.098081 O\n0.458044 0.819204 0.098091 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Na",
"Ni",
"O"
],
"chemical_system": "Na-Ni-O",
"density": 4.590208284189084,
"density_atomic": 0.0972639041696148,
"volume": 164.5009023295858,
"volume_molar": 6.19154743109861,
"formula_full": "Na4 Ni4 O8",
"formula_reduced": "NaNiO2",
"formula_anonymous": "ABC2",
"energy": -89.17191287,
"energy_per_atom": -5.573244554375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -73.51191287,
"band_gap": 0.5681000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.48e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:39.841000Z",
"spacegroup": 63
},
{
"id": "mp-1207801",
"created_at": "2022-09-04T14:41:50.202265Z",
"structure_string": "Zn8 P4 H6 O20\n1.0\n0.000000 -4.907829 0.000000\n-8.430495 0.000000 4.932580\n-0.116185 0.000000 -12.039669\nZn P H O\n8 4 6 20\ndirect\n0.488511 0.000000 0.750000 Zn\n0.511489 0.000000 0.250000 Zn\n0.835044 0.720349 0.509827 Zn\n0.164956 0.279651 0.490173 Zn\n0.835044 0.279651 0.990173 Zn\n0.164956 0.720349 0.009827 Zn\n0.500000 0.000000 0.000000 Zn\n0.500000 0.000000 0.500000 Zn\n0.979798 0.756977 0.773359 P\n0.020202 0.243023 0.226641 P\n0.979798 0.243023 0.726641 P\n0.020202 0.756977 0.273359 P\n0.704013 0.339864 0.380166 H\n0.295987 0.660136 0.619834 H\n0.704013 0.660136 0.119834 H\n0.295987 0.339864 0.880166 H\n0.023818 0.500000 0.750000 H\n0.976182 0.500000 0.250000 H\n0.032713 0.639797 0.827879 O\n0.967287 0.360203 0.172121 O\n0.032713 0.360203 0.672121 O\n0.967287 0.639797 0.327879 O\n0.094873 0.653464 0.622712 O\n0.905127 0.346536 0.377288 O\n0.094873 0.346536 0.877288 O\n0.905127 0.653464 0.122712 O\n0.679898 0.773392 0.756370 O\n0.320102 0.226608 0.243630 O\n0.679898 0.226608 0.743630 O\n0.320102 0.773392 0.256370 O\n0.852514 0.905017 0.345667 O\n0.147486 0.094983 0.654333 O\n0.852514 0.094983 0.154333 O\n0.147486 0.905017 0.845667 O\n0.544682 0.865847 0.569283 O\n0.455318 0.134153 0.430717 O\n0.544682 0.134153 0.930717 O\n0.455318 0.865847 0.069283 O\n",
"nsites": 38,
"nelements": 4,
"elements": [
"Zn",
"P",
"H",
"O"
],
"chemical_system": "H-O-P-Zn",
"density": 3.225894303687929,
"density_atomic": 0.07585449702902654,
"volume": 500.9590925829868,
"volume_molar": 7.939068869833206,
"formula_full": "Zn8 P4 H6 O20",
"formula_reduced": "Zn4P2H3O10",
"formula_anonymous": "A2B3C4D10",
"energy": -217.90164691,
"energy_per_atom": -5.734253866052632,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -204.16164691,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0155835,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:27.202000Z",
"spacegroup": 13
},
{
"id": "mp-1184314",
"created_at": "2022-09-04T14:41:50.205518Z",
"structure_string": "Ga6 Rh2\n1.0\n2.706299 -4.687448 0.000000\n2.706299 4.687448 0.000000\n0.000000 0.000000 4.938133\nGa Rh\n6 2\ndirect\n0.170556 0.341112 0.250000 Ga\n0.658888 0.829444 0.250000 Ga\n0.170556 0.829444 0.250000 Ga\n0.829444 0.658888 0.750000 Ga\n0.341112 0.170556 0.750000 Ga\n0.829444 0.170556 0.750000 Ga\n0.333333 0.666667 0.750000 Rh\n0.666667 0.333333 0.250000 Rh\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Ga",
"Rh"
],
"chemical_system": "Ga-Rh",
"density": 8.272415851130669,
"density_atomic": 0.06385353843134252,
"volume": 125.28671388511805,
"volume_molar": 9.431177829675342,
"formula_full": "Ga6 Rh2",
"formula_reduced": "Ga3Rh",
"formula_anonymous": "AB3",
"energy": -34.65944311,
"energy_per_atom": -4.33243038875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -34.65944311,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000125,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:27.021000Z",
"spacegroup": 194
},
{
"id": "mp-1235035",
"created_at": "2022-09-04T14:41:50.207990Z",
"structure_string": "Rb2 Li1 Pu1 Cl4 O2\n1.0\n0.104445 0.000000 6.004445\n-6.026145 3.752688 0.410144\n-6.026145 -3.752688 0.410144\nRb Li Pu Cl O\n2 1 1 4 2\ndirect\n0.776013 0.844965 0.844965 Rb\n0.223987 0.155035 0.155035 Rb\n0.000000 0.500000 0.500000 Li\n0.500000 0.500000 0.500000 Pu\n0.738624 0.861909 0.357071 Cl\n0.738624 0.357071 0.861909 Cl\n0.261376 0.138091 0.642929 Cl\n0.261376 0.642929 0.138091 Cl\n0.739465 0.399832 0.399832 O\n0.260535 0.600168 0.600168 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Rb",
"Li",
"Pu",
"Cl",
"O"
],
"chemical_system": "Cl-Li-O-Pu-Rb",
"density": 3.6380507726258218,
"density_atomic": 0.03677911242096221,
"volume": 271.89345641469345,
"volume_molar": 16.373806662522085,
"formula_full": "Rb2 Li1 Pu1 Cl4 O2",
"formula_reduced": "Rb2LiPu(Cl2O)2",
"formula_anonymous": "ABC2D2E4",
"energy": -60.36176642,
"energy_per_atom": -6.036176642,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -56.53176642,
"band_gap": 0.3519999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.9999716,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:25.606000Z",
"spacegroup": 12
},
{
"id": "mp-1211014",
"created_at": "2022-09-04T14:41:50.209497Z",
"structure_string": "La12 Os4 I12\n1.0\n-6.342469 6.342469 6.342469\n6.342469 -6.342469 6.342469\n6.342469 6.342469 -6.342469\nLa Os I\n12 4 12\ndirect\n0.456151 0.478076 0.228076 La\n0.750000 0.228076 0.271924 La\n0.750000 0.021924 0.478076 La\n0.228076 0.456151 0.478076 La\n0.271924 0.750000 0.228076 La\n0.043849 0.271924 0.021924 La\n0.021924 0.043849 0.271924 La\n0.478076 0.750000 0.021924 La\n0.478076 0.228076 0.456151 La\n0.021924 0.478076 0.750000 La\n0.271924 0.021924 0.043849 La\n0.228076 0.271924 0.750000 La\n0.250000 0.250000 0.250000 Os\n0.500000 0.000000 0.250000 Os\n0.000000 0.250000 0.500000 Os\n0.250000 0.500000 0.000000 Os\n0.250000 0.759370 0.740630 I\n0.518740 0.509370 0.759370 I\n0.981260 0.740630 0.990630 I\n0.740630 0.250000 0.759370 I\n0.990630 0.981260 0.740630 I\n0.250000 0.990630 0.509370 I\n0.759370 0.518740 0.509370 I\n0.509370 0.250000 0.990630 I\n0.759370 0.740630 0.250000 I\n0.740630 0.990630 0.981260 I\n0.990630 0.509370 0.250000 I\n0.509370 0.759370 0.518740 I\n",
"nsites": 28,
"nelements": 3,
"elements": [
"La",
"Os",
"I"
],
"chemical_system": "I-La-Os",
"density": 6.42808223367529,
"density_atomic": 0.027436138111802306,
"volume": 1020.5517950777167,
"volume_molar": 21.949666295816733,
"formula_full": "La12 Os4 I12",
"formula_reduced": "La3OsI3",
"formula_anonymous": "AB3C3",
"energy": -156.84825549,
"energy_per_atom": -5.601723410357144,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -152.30025549,
"band_gap": 0.2187000000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.1342116,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:26.586000Z",
"spacegroup": 214
},
{
"id": "mp-26765",
"created_at": "2022-09-04T14:41:50.212889Z",
"structure_string": "Li2 V12 P14 O48\n1.0\n26.852384 0.000000 0.000000\n0.000000 5.393302 0.000000\n0.000000 1.989975 6.343695\nLi V P O\n2 12 14 48\ndirect\n0.750000 0.375855 0.960234 Li\n0.250000 0.624145 0.039766 Li\n0.454674 0.322578 0.188861 V\n0.045326 0.322578 0.188861 V\n0.316504 0.386367 0.775153 V\n0.183496 0.386367 0.775153 V\n0.902453 0.291404 0.586665 V\n0.597547 0.291404 0.586665 V\n0.402453 0.708596 0.413335 V\n0.097547 0.708596 0.413335 V\n0.816504 0.613633 0.224847 V\n0.683496 0.613633 0.224847 V\n0.954674 0.677422 0.811139 V\n0.545326 0.677422 0.811139 V\n0.332237 0.260781 0.308049 P\n0.167763 0.260781 0.308049 P\n0.891077 0.175288 0.115466 P\n0.608923 0.175288 0.115466 P\n0.750000 0.025496 0.407873 P\n0.476092 0.212611 0.704147 P\n0.023908 0.212611 0.704147 P\n0.976092 0.787389 0.295853 P\n0.523908 0.787389 0.295853 P\n0.250000 0.974504 0.592127 P\n0.391077 0.824712 0.884534 P\n0.108923 0.824712 0.884534 P\n0.832237 0.739219 0.691951 P\n0.667763 0.739219 0.691951 P\n0.335350 0.443260 0.446494 O\n0.164650 0.443260 0.446494 O\n0.450473 0.369652 0.498831 O\n0.049527 0.369652 0.498831 O\n0.878616 0.342760 0.260838 O\n0.621384 0.342760 0.260838 O\n0.305146 0.387895 0.100944 O\n0.194854 0.387895 0.100944 O\n0.750000 0.312809 0.277669 O\n0.479520 0.367312 0.863793 O\n0.020480 0.367312 0.863793 O\n0.904922 0.348073 0.892954 O\n0.595078 0.348073 0.892954 O\n0.380224 0.118434 0.287718 O\n0.119776 0.118434 0.287718 O\n0.296658 0.014844 0.441199 O\n0.203342 0.014844 0.441199 O\n0.943486 0.043127 0.201726 O\n0.556514 0.043127 0.201726 O\n0.250000 0.162711 0.723194 O\n0.474178 0.909936 0.331519 O\n0.025822 0.909936 0.331519 O\n0.852099 0.974613 0.117711 O\n0.647901 0.974613 0.117711 O\n0.352099 0.025387 0.882289 O\n0.147901 0.025387 0.882289 O\n0.974178 0.090064 0.668481 O\n0.525822 0.090064 0.668481 O\n0.750000 0.837289 0.276806 O\n0.443486 0.956873 0.798274 O\n0.056514 0.956873 0.798274 O\n0.796658 0.985156 0.558801 O\n0.703342 0.985156 0.558801 O\n0.880224 0.881566 0.712282 O\n0.619776 0.881566 0.712282 O\n0.404922 0.651927 0.107046 O\n0.095078 0.651927 0.107046 O\n0.979520 0.632688 0.136207 O\n0.520480 0.632688 0.136207 O\n0.250000 0.687191 0.722331 O\n0.805146 0.612105 0.899056 O\n0.694854 0.612105 0.899056 O\n0.378616 0.657240 0.739162 O\n0.121384 0.657240 0.739162 O\n0.950473 0.630348 0.501169 O\n0.549527 0.630348 0.501169 O\n0.835350 0.556740 0.553506 O\n0.664650 0.556740 0.553506 O\n",
"nsites": 76,
"nelements": 4,
"elements": [
"Li",
"V",
"P",
"O"
],
"chemical_system": "Li-O-P-V",
"density": 3.3018427210885357,
"density_atomic": 0.08272441590716179,
"volume": 918.7130445900239,
"volume_molar": 7.279762200749052,
"formula_full": "Li2 V12 P14 O48",
"formula_reduced": "LiV6P7O24",
"formula_anonymous": "AB6C7D24",
"energy": -623.42750754,
"energy_per_atom": -8.202993520263158,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -570.05150754,
"band_gap": 2.4016,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 35.9998613,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:27.691000Z",
"spacegroup": 11
},
{
"id": "mp-626791",
"created_at": "2022-09-04T14:41:50.499982Z",
"structure_string": "V4 H4 O8\n1.0\n3.152767 0.000000 0.000000\n0.000000 4.648643 0.000000\n0.000000 0.000000 10.075220\nV H O\n4 4 8\ndirect\n0.000000 0.292886 0.653683 V\n0.000000 0.707114 0.153683 V\n0.500000 0.207154 0.362393 V\n0.500000 0.792846 0.862393 V\n0.000000 0.651717 0.432364 H\n0.000000 0.348283 0.932364 H\n0.500000 0.849907 0.594430 H\n0.500000 0.150093 0.094430 H\n0.000000 0.965650 0.305673 O\n0.000000 0.034350 0.805673 O\n0.500000 0.540226 0.707774 O\n0.500000 0.459774 0.207774 O\n0.000000 0.445369 0.455042 O\n0.000000 0.554631 0.955042 O\n0.500000 0.050916 0.562041 O\n0.500000 0.949084 0.062041 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"V",
"H",
"O"
],
"chemical_system": "H-O-V",
"density": 3.776139892124031,
"density_atomic": 0.10835460501699971,
"volume": 147.6633134096125,
"volume_molar": 5.557807865254262,
"formula_full": "V4 H4 O8",
"formula_reduced": "VHO2",
"formula_anonymous": "ABC2",
"energy": -122.69328859,
"energy_per_atom": -7.668330536875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -110.39728859,
"band_gap": 0.0,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 7.9999851,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:31.250000Z",
"spacegroup": 26
},
{
"id": "mp-1247416",
"created_at": "2022-09-04T14:41:50.214173Z",
"structure_string": "Sr2 Co14 N20\n1.0\n6.985166 0.000000 -0.065534\n0.000000 7.165091 0.000000\n-2.778850 0.000000 9.257503\nSr Co N\n2 14 20\ndirect\n0.907832 0.013742 0.649801 Sr\n0.907832 0.986258 0.149801 Sr\n0.542378 0.970934 0.832810 Co\n0.542378 0.029066 0.332810 Co\n0.362413 0.031881 0.018700 Co\n0.362413 0.968119 0.518700 Co\n0.100368 0.377815 0.071382 Co\n0.100368 0.622185 0.571382 Co\n0.658122 0.373447 0.991727 Co\n0.658122 0.626553 0.491727 Co\n0.845455 0.632143 0.813990 Co\n0.845455 0.367857 0.313990 Co\n0.286124 0.635248 0.879846 Co\n0.286124 0.364752 0.379846 Co\n0.479419 0.366484 0.686113 Co\n0.479419 0.633516 0.186113 Co\n0.769822 0.852859 0.857582 N\n0.769822 0.147141 0.357582 N\n0.578613 0.138718 0.982487 N\n0.578613 0.861282 0.482487 N\n0.312058 0.877676 0.861224 N\n0.312058 0.122324 0.361224 N\n0.150665 0.158371 0.017152 N\n0.150665 0.841629 0.517152 N\n0.296808 0.520444 0.716988 N\n0.296808 0.479556 0.216988 N\n0.474952 0.110315 0.673694 N\n0.474952 0.889685 0.173694 N\n0.887855 0.379174 0.139105 N\n0.887855 0.620826 0.639105 N\n0.082212 0.559718 0.939710 N\n0.082212 0.440282 0.439710 N\n0.702874 0.429086 0.820870 N\n0.702874 0.570914 0.320870 N\n0.504331 0.559168 0.016119 N\n0.504331 0.440832 0.516119 N\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Sr",
"Co",
"N"
],
"chemical_system": "Co-N-Sr",
"density": 4.601933886205546,
"density_atomic": 0.07791749403415417,
"volume": 462.02717947037473,
"volume_molar": 7.728868638101053,
"formula_full": "Sr2 Co14 N20",
"formula_reduced": "SrCo7N10",
"formula_anonymous": "AB7C10",
"energy": -267.7841834,
"energy_per_atom": -7.438449538888889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -260.5641834,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0059785,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:29.263000Z",
"spacegroup": 7
},
{
"id": "mp-1216795",
"created_at": "2022-09-04T14:41:50.218383Z",
"structure_string": "Tm1 Mn6 Ga1 Ge5\n1.0\n-2.594616 -4.493889 -0.001309\n-2.591432 4.492051 0.000987\n-0.000507 -0.002084 -8.118057\nTm Mn Ga Ge\n1 6 1 5\ndirect\n0.999953 0.000004 0.997069 Tm\n0.999993 0.499983 0.249916 Mn\n0.500006 0.999993 0.249647 Mn\n0.500014 0.500007 0.249952 Mn\n0.999967 0.499974 0.751832 Mn\n0.500016 0.000010 0.751900 Mn\n0.499965 0.499984 0.751827 Mn\n0.999981 0.000025 0.651344 Ga\n0.333434 0.666914 0.999937 Ge\n0.666535 0.333102 0.999941 Ge\n0.333296 0.666674 0.502065 Ge\n0.666655 0.333324 0.502076 Ge\n0.999984 0.000007 0.342494 Ge\n",
"nsites": 13,
"nelements": 4,
"elements": [
"Tm",
"Mn",
"Ga",
"Ge"
],
"chemical_system": "Ga-Ge-Mn-Tm",
"density": 8.177171841332536,
"density_atomic": 0.0687260351320772,
"volume": 189.15684536459426,
"volume_molar": 8.762531911562618,
"formula_full": "Tm1 Mn6 Ga1 Ge5",
"formula_reduced": "TmMn6GaGe5",
"formula_anonymous": "ABC5D6",
"energy": -89.48862301,
"energy_per_atom": -6.883740231538462,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -89.48862301,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.1755972,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:36.933000Z",
"spacegroup": 183
},
{
"id": "mp-1323643",
"created_at": "2022-09-04T14:41:50.219847Z",
"structure_string": "Zn2 Co4 S10\n1.0\n3.511328 0.000000 0.000000\n0.000000 6.279093 0.000000\n0.000000 0.000000 13.296262\nZn Co S\n2 4 10\ndirect\n0.500000 0.636254 0.000000 Zn\n0.000000 0.363746 0.500000 Zn\n0.000000 0.054237 0.852366 Co\n0.500000 0.945763 0.647634 Co\n0.500000 0.945763 0.352366 Co\n0.000000 0.054237 0.147634 Co\n0.500000 0.107886 0.500000 S\n0.000000 0.892114 0.000000 S\n0.500000 0.861294 0.806567 S\n0.000000 0.138706 0.693433 S\n0.500000 0.861294 0.193433 S\n0.000000 0.138706 0.306567 S\n0.000000 0.365467 0.080050 S\n0.500000 0.634533 0.419950 S\n0.500000 0.634533 0.580050 S\n0.000000 0.365467 0.919950 S\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Zn",
"Co",
"S"
],
"chemical_system": "Co-S-Zn",
"density": 3.8925559343028295,
"density_atomic": 0.05457856380348309,
"volume": 293.15538711516837,
"volume_molar": 11.033893785998963,
"formula_full": "Zn2 Co4 S10",
"formula_reduced": "ZnCo2S5",
"formula_anonymous": "AB2C5",
"energy": -81.23985286,
"energy_per_atom": -5.07749080375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -76.20985286,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004445,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:25.778000Z",
"spacegroup": 59
},
{
"id": "mp-676694",
"created_at": "2022-09-04T14:41:50.230275Z",
"structure_string": "Li12 Nb12 O36\n1.0\n5.239596 0.000000 0.000000\n-2.614663 4.934145 0.000000\n-0.003071 -1.542751 25.911912\nLi Nb O\n12 12 36\ndirect\n0.706558 0.411456 0.038209 Li\n0.275310 0.550843 0.216115 Li\n0.041290 0.082499 0.119940 Li\n0.941260 0.883472 0.381866 Li\n0.608600 0.216012 0.298694 Li\n0.607840 0.216738 0.548750 Li\n0.275561 0.550032 0.465418 Li\n0.274445 0.549912 0.715377 Li\n0.942217 0.883396 0.632091 Li\n0.941597 0.883100 0.882105 Li\n0.608517 0.216464 0.798574 Li\n0.277893 0.556929 0.965427 Li\n0.981724 0.971948 0.002728 Nb\n0.648449 0.301201 0.169921 Nb\n0.328627 0.649028 0.087753 Nb\n0.311492 0.621708 0.335882 Nb\n0.977192 0.955837 0.252112 Nb\n0.977214 0.953832 0.502685 Nb\n0.643413 0.287442 0.419304 Nb\n0.643807 0.287229 0.669353 Nb\n0.309828 0.620559 0.586052 Nb\n0.311778 0.622572 0.835694 Nb\n0.976745 0.954361 0.752617 Nb\n0.646385 0.292260 0.918558 Nb\n0.626330 0.001785 0.124059 O\n0.583928 0.781043 0.020623 O\n0.117875 0.869543 0.062369 O\n0.532760 0.451169 0.104394 O\n0.081073 0.528266 0.145502 O\n0.293019 0.337756 0.289729 O\n0.049589 0.339469 0.040548 O\n0.250025 0.138724 0.187802 O\n0.801493 0.216187 0.229024 O\n0.219232 0.802277 0.270954 O\n0.747723 0.885025 0.312181 O\n0.960316 0.670791 0.456482 O\n0.705939 0.663550 0.207874 O\n0.915898 0.468111 0.354624 O\n0.470686 0.551164 0.395903 O\n0.885953 0.134249 0.438005 O\n0.413802 0.217628 0.479349 O\n0.627153 0.004301 0.623155 O\n0.377628 0.004587 0.373043 O\n0.581820 0.801071 0.521372 O\n0.137352 0.884402 0.562778 O\n0.552714 0.467592 0.604704 O\n0.080307 0.550974 0.646097 O\n0.293529 0.337896 0.789721 O\n0.043950 0.337758 0.539828 O\n0.248382 0.134362 0.687980 O\n0.803890 0.217703 0.729410 O\n0.219574 0.801148 0.771068 O\n0.747031 0.884648 0.812617 O\n0.958606 0.671240 0.957896 O\n0.710560 0.671159 0.706461 O\n0.915377 0.470426 0.854244 O\n0.471504 0.552986 0.895592 O\n0.887632 0.135539 0.936947 O\n0.418721 0.224211 0.978617 O\n0.377286 0.005228 0.873022 O\n",
"nsites": 60,
"nelements": 3,
"elements": [
"Li",
"Nb",
"O"
],
"chemical_system": "Li-Nb-O",
"density": 4.397739687610721,
"density_atomic": 0.08956577340283838,
"volume": 669.8987539597193,
"volume_molar": 6.723707652156728,
"formula_full": "Li12 Nb12 O36",
"formula_reduced": "LiNbO3",
"formula_anonymous": "ABC3",
"energy": -496.0606258,
"energy_per_atom": -8.267677096666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -471.3286258,
"band_gap": 2.9835000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0057463,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:28.612000Z",
"spacegroup": 1
}
]
}