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=-energy_per_atom&page=11521",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy_per_atom&page=11519",
"results": [
{
"id": "mp-505442",
"created_at": "2022-09-04T14:48:23.675594Z",
"structure_string": "Mn12 B4 O20\n1.0\n3.175316 0.000000 0.000000\n0.000000 9.575036 0.000000\n0.000000 0.000000 12.859417\nMn B O\n12 4 20\ndirect\n0.500000 0.005821 0.278424 Mn\n0.500000 0.994179 0.721576 Mn\n0.500000 0.505821 0.221576 Mn\n0.500000 0.494179 0.778424 Mn\n0.500000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.000000 0.240546 0.117432 Mn\n0.000000 0.759454 0.882568 Mn\n0.000000 0.740546 0.382568 Mn\n0.000000 0.259454 0.617432 Mn\n0.000000 0.279865 0.359545 B\n0.000000 0.720135 0.640455 B\n0.000000 0.779865 0.140455 B\n0.000000 0.220135 0.859545 B\n0.000000 0.149080 0.954268 O\n0.000000 0.850920 0.045732 O\n0.000000 0.649080 0.545732 O\n0.000000 0.350920 0.454268 O\n0.500000 0.104095 0.138417 O\n0.500000 0.895905 0.861583 O\n0.500000 0.604095 0.361583 O\n0.500000 0.395905 0.638417 O\n0.000000 0.134196 0.355997 O\n0.000000 0.865804 0.644003 O\n0.000000 0.634196 0.144003 O\n0.000000 0.365804 0.855997 O\n0.500000 0.389159 0.080655 O\n0.500000 0.610841 0.919345 O\n0.500000 0.889159 0.419345 O\n0.500000 0.110841 0.580655 O\n0.000000 0.354481 0.266638 O\n0.000000 0.645519 0.733362 O\n0.000000 0.854481 0.233362 O\n0.000000 0.145519 0.766638 O\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Mn",
"B",
"O"
],
"chemical_system": "B-Mn-O",
"density": 4.342690710508775,
"density_atomic": 0.09207757094423506,
"volume": 390.97469265129376,
"volume_molar": 6.540290646510635,
"formula_full": "Mn12 B4 O20",
"formula_reduced": "Mn3BO5",
"formula_anonymous": "AB3C5",
"energy": -317.51852692,
"energy_per_atom": -8.819959081111111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -283.76252692,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 56.0030447,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:09.727000Z",
"spacegroup": 55
},
{
"id": "mp-768095",
"created_at": "2022-09-04T14:39:10.793103Z",
"structure_string": "K2 V26 O40\n1.0\n7.641358 0.000000 0.000000\n0.365628 8.577296 0.000000\n3.309098 0.447753 12.467955\nK V O\n2 26 40\ndirect\n0.000689 0.800306 0.190852 K\n0.999311 0.199694 0.809148 K\n0.798845 0.861214 0.972403 V\n0.810629 0.829861 0.669318 V\n0.822659 0.603166 0.855095 V\n0.460786 0.915223 0.896899 V\n0.546155 0.689596 0.504867 V\n0.542529 0.878127 0.296924 V\n0.538760 0.491099 0.706308 V\n0.545507 0.282671 0.900550 V\n0.803851 0.260546 0.574398 V\n0.806311 0.468101 0.365915 V\n0.179219 0.797599 0.748145 V\n0.183416 0.995803 0.544930 V\n0.188551 0.571700 0.934316 V\n0.816584 0.004197 0.455070 V\n0.820781 0.202401 0.251855 V\n0.811449 0.428300 0.065684 V\n0.196149 0.739454 0.425602 V\n0.193689 0.531899 0.634085 V\n0.454493 0.717329 0.099450 V\n0.453845 0.310404 0.495133 V\n0.461240 0.508901 0.293692 V\n0.457471 0.121873 0.703076 V\n0.539214 0.084777 0.103101 V\n0.189371 0.170139 0.330682 V\n0.177341 0.396834 0.144905 V\n0.201155 0.138786 0.027597 V\n0.915566 0.839870 0.809809 O\n0.605406 0.734791 0.944513 O\n0.589139 0.941682 0.746081 O\n0.746498 0.399330 0.925324 O\n0.736700 0.805758 0.531598 O\n0.739198 0.611735 0.723134 O\n0.259272 0.790822 0.876813 O\n0.255793 0.006170 0.678048 O\n0.392581 0.863088 0.455482 O\n0.411479 0.462325 0.856598 O\n0.390112 0.664386 0.654969 O\n0.659365 0.274397 0.724338 O\n0.659739 0.865811 0.126747 O\n0.655470 0.657350 0.346547 O\n0.659920 0.057631 0.942410 O\n0.672575 0.459364 0.529700 O\n0.913525 0.446642 0.213846 O\n0.922105 0.647647 0.989360 O\n0.919456 0.054827 0.596404 O\n0.919614 0.250050 0.404595 O\n0.086475 0.553358 0.786154 O\n0.080544 0.945173 0.403596 O\n0.080386 0.749950 0.595405 O\n0.077895 0.352353 0.010640 O\n0.340080 0.942369 0.057590 O\n0.327425 0.540636 0.470300 O\n0.340635 0.725603 0.275662 O\n0.340261 0.134189 0.873253 O\n0.344530 0.342650 0.653453 O\n0.588521 0.537675 0.143402 O\n0.609888 0.335614 0.345031 O\n0.607419 0.136912 0.544518 O\n0.744207 0.993830 0.321952 O\n0.740728 0.209178 0.123187 O\n0.253502 0.600670 0.074676 O\n0.260802 0.388265 0.276866 O\n0.263300 0.194242 0.468402 O\n0.394594 0.265209 0.055487 O\n0.410861 0.058318 0.253919 O\n0.084434 0.160130 0.190191 O\n",
"nsites": 68,
"nelements": 3,
"elements": [
"K",
"V",
"O"
],
"chemical_system": "K-O-V",
"density": 4.150756198987954,
"density_atomic": 0.08321329935845474,
"volume": 817.1770681400218,
"volume_molar": 7.2369931326225325,
"formula_full": "K2 V26 O40",
"formula_reduced": "KV13O20",
"formula_anonymous": "AB13C20",
"energy": -599.7625403,
"energy_per_atom": -8.820037357352941,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -528.0825403,
"band_gap": 0.5906999999999996,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 51.9998144,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:37.092000Z",
"spacegroup": 2
},
{
"id": "mp-1044591",
"created_at": "2022-09-04T14:45:10.678844Z",
"structure_string": "Ca2 W8 O12\n1.0\n1.624515 -5.377868 0.000000\n1.624515 5.377868 0.000000\n0.000000 0.000000 16.375960\nCa W O\n2 8 12\ndirect\n0.325721 0.674279 0.750000 Ca\n0.674279 0.325721 0.250000 Ca\n0.148162 0.851838 0.040286 W\n0.585219 0.414781 0.635377 W\n0.851838 0.148162 0.959714 W\n0.414781 0.585219 0.364623 W\n0.148162 0.851838 0.459714 W\n0.851838 0.148162 0.540286 W\n0.414781 0.585219 0.135377 W\n0.585219 0.414781 0.864623 W\n0.500000 0.500000 0.500000 O\n0.500000 0.500000 0.000000 O\n0.950454 0.049546 0.843133 O\n0.049546 0.950454 0.156867 O\n0.049546 0.950454 0.343133 O\n0.950454 0.049546 0.656867 O\n0.219749 0.780251 0.896056 O\n0.780251 0.219749 0.103944 O\n0.780251 0.219749 0.396056 O\n0.219749 0.780251 0.603944 O\n0.674826 0.325174 0.750000 O\n0.325174 0.674826 0.250000 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Ca",
"W",
"O"
],
"chemical_system": "Ca-O-W",
"density": 10.114470786924509,
"density_atomic": 0.07688684712710275,
"volume": 286.1347658544443,
"volume_molar": 7.832471983205025,
"formula_full": "Ca2 W8 O12",
"formula_reduced": "Ca(W2O3)2",
"formula_anonymous": "AB4C6",
"energy": -194.04119091,
"energy_per_atom": -8.820054132272729,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -150.29319091,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 21.0507681,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:52.379000Z",
"spacegroup": 63
},
{
"id": "mp-1218232",
"created_at": "2022-09-04T14:47:59.330807Z",
"structure_string": "Sr1 Gd1 Co1 O4\n1.0\n-1.890634 1.890634 6.069564\n1.890634 -1.890634 6.069564\n1.890634 1.890634 -6.069564\nSr Gd Co O\n1 1 1 4\ndirect\n0.643040 0.643040 0.000000 Sr\n0.362730 0.362730 0.000000 Gd\n0.004969 0.004969 0.000000 Co\n0.841112 0.841112 0.000000 O\n0.171691 0.171691 0.000000 O\n0.988229 0.488229 0.500000 O\n0.488229 0.988229 0.500000 O\n",
"nsites": 7,
"nelements": 4,
"elements": [
"Sr",
"Gd",
"Co",
"O"
],
"chemical_system": "Co-Gd-O-Sr",
"density": 7.037677267794496,
"density_atomic": 0.08066137595306139,
"volume": 86.78255134245977,
"volume_molar": 7.465953424231711,
"formula_full": "Sr1 Gd1 Co1 O4",
"formula_reduced": "SrGdCoO4",
"formula_anonymous": "ABCD4",
"energy": -61.74065832000001,
"energy_per_atom": -8.820094045714287,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -57.35465832,
"band_gap": 0.8864999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.9961501,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:25.568000Z",
"spacegroup": 107
},
{
"id": "mp-684697",
"created_at": "2022-09-04T14:41:14.155587Z",
"structure_string": "Sc20 O19\n1.0\n-5.010140 5.010140 4.479001\n5.010140 -5.010140 4.479001\n5.010140 5.010140 -4.479001\nSc O\n20 19\ndirect\n0.045558 0.648974 0.196283 Sc\n0.399322 0.700072 0.099395 Sc\n0.101002 0.800985 0.901987 Sc\n0.749628 0.749628 0.000000 Sc\n0.800985 0.898998 0.699983 Sc\n0.452692 0.849275 0.803717 Sc\n0.500000 0.000000 0.500000 Sc\n0.150725 0.954442 0.603416 Sc\n0.199015 0.101002 0.300017 Sc\n0.849275 0.045558 0.396584 Sc\n0.898998 0.199015 0.098013 Sc\n0.547308 0.150725 0.196283 Sc\n0.600678 0.299928 0.900605 Sc\n0.250372 0.250372 0.000000 Sc\n0.299928 0.399322 0.699250 Sc\n0.954442 0.351026 0.803717 Sc\n0.000000 0.500000 0.500000 Sc\n0.648974 0.452692 0.603416 Sc\n0.700072 0.600678 0.300750 Sc\n0.351026 0.547308 0.396584 Sc\n0.900908 0.700967 0.601875 O\n0.549066 0.652330 0.698605 O\n0.599130 0.803431 0.402561 O\n0.250000 0.750000 0.500000 O\n0.299033 0.900908 0.199941 O\n0.953725 0.850461 0.301395 O\n0.000000 0.000000 0.000000 O\n0.652330 0.953725 0.103264 O\n0.700967 0.099092 0.800059 O\n0.347670 0.046275 0.896736 O\n0.046275 0.149539 0.698605 O\n0.750000 0.250000 0.500000 O\n0.400870 0.196569 0.597439 O\n0.450934 0.347670 0.301395 O\n0.099092 0.299033 0.398125 O\n0.149539 0.450934 0.103264 O\n0.196569 0.599130 0.795699 O\n0.803431 0.400870 0.204301 O\n0.850461 0.549066 0.896736 O\n",
"nsites": 39,
"nelements": 2,
"elements": [
"Sc",
"O"
],
"chemical_system": "O-Sc",
"density": 4.442346388167345,
"density_atomic": 0.0867208913279215,
"volume": 449.7186249219648,
"volume_molar": 6.944279132496708,
"formula_full": "Sc20 O19",
"formula_reduced": "Sc20O19",
"formula_anonymous": "A19B20",
"energy": -343.98406608000005,
"energy_per_atom": -8.820104258461539,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -330.93106608000005,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0054422,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:16.435000Z",
"spacegroup": 87
},
{
"id": "mp-755194",
"created_at": "2022-09-04T14:40:59.440744Z",
"structure_string": "Er1 Re2 O8\n1.0\n3.027420 -5.243646 0.000000\n3.027420 5.243646 0.000000\n0.000000 0.000000 6.277793\nEr Re O\n1 2 8\ndirect\n0.000000 0.000000 0.000000 Er\n0.666667 0.333333 0.703020 Re\n0.333333 0.666667 0.296980 Re\n0.347069 0.210462 0.797568 O\n0.210462 0.863393 0.202432 O\n0.136607 0.347069 0.202432 O\n0.666667 0.333333 0.425027 O\n0.333333 0.666667 0.574973 O\n0.863393 0.652931 0.797568 O\n0.789538 0.136607 0.797568 O\n0.652931 0.789538 0.202432 O\n",
"nsites": 11,
"nelements": 3,
"elements": [
"Er",
"Re",
"O"
],
"chemical_system": "Er-O-Re",
"density": 5.562458219765494,
"density_atomic": 0.05518863564399994,
"volume": 199.31639678423377,
"volume_molar": 10.911921792824247,
"formula_full": "Er1 Re2 O8",
"formula_reduced": "Er(ReO4)2",
"formula_anonymous": "AB2C8",
"energy": -97.02152086,
"energy_per_atom": -8.82013826,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -91.52552086,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9824304,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:21.419000Z",
"spacegroup": 147
},
{
"id": "mp-25572",
"created_at": "2022-09-04T14:45:01.006238Z",
"structure_string": "Sc1 Mo3 O8\n1.0\n6.192647 0.072744 0.030804\n-3.032798 5.276160 0.013554\n0.027315 0.028322 4.552286\nSc Mo O\n1 3 8\ndirect\n0.327799 0.664124 0.749868 Sc\n0.836399 0.170101 0.257837 Mo\n0.831061 0.669825 0.248608 Mo\n0.334592 0.166331 0.253931 Mo\n0.505892 0.003793 0.484679 O\n0.673914 0.347747 0.024973 O\n0.680863 0.829919 0.019736 O\n0.163714 0.835269 0.021821 O\n0.986778 0.504035 0.486457 O\n0.996465 0.985819 0.485016 O\n0.502975 0.497629 0.484909 O\n0.161626 0.327488 0.021274 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Sc",
"Mo",
"O"
],
"chemical_system": "Mo-O-Sc",
"density": 5.109934013962392,
"density_atomic": 0.08014237294553588,
"volume": 149.73352496257013,
"volume_molar": 7.514303031796425,
"formula_full": "Sc1 Mo3 O8",
"formula_reduced": "ScMo3O8",
"formula_anonymous": "AB3C8",
"energy": -105.84218269000002,
"energy_per_atom": -8.820181890833334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -90.74018269,
"band_gap": 0.9711,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.9999607,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:51.110000Z",
"spacegroup": 1
},
{
"id": "mp-1154524",
"created_at": "2022-09-04T14:43:25.024877Z",
"structure_string": "Y8 Mn12 Si12 O48\n1.0\n-6.224620 6.224620 6.224620\n6.224620 -6.224620 6.224620\n6.224620 6.224620 -6.224620\nY Mn Si O\n8 12 12 48\ndirect\n0.000000 0.000000 0.500000 Y\n0.000000 0.000000 0.000000 Y\n0.500000 0.000000 0.000000 Y\n0.000000 0.500000 0.000000 Y\n0.500000 0.500000 0.000000 Y\n0.000000 0.500000 0.500000 Y\n0.500000 0.000000 0.500000 Y\n0.500000 0.500000 0.500000 Y\n0.875000 0.625000 0.250000 Mn\n0.625000 0.250000 0.875000 Mn\n0.875000 0.750000 0.625000 Mn\n0.750000 0.625000 0.875000 Mn\n0.250000 0.875000 0.625000 Mn\n0.625000 0.875000 0.750000 Mn\n0.125000 0.375000 0.750000 Mn\n0.375000 0.750000 0.125000 Mn\n0.125000 0.250000 0.375000 Mn\n0.250000 0.375000 0.125000 Mn\n0.750000 0.125000 0.375000 Mn\n0.375000 0.125000 0.250000 Mn\n0.125000 0.875000 0.250000 Si\n0.250000 0.125000 0.875000 Si\n0.750000 0.375000 0.625000 Si\n0.625000 0.375000 0.250000 Si\n0.625000 0.750000 0.375000 Si\n0.375000 0.625000 0.750000 Si\n0.125000 0.750000 0.875000 Si\n0.750000 0.875000 0.125000 Si\n0.875000 0.250000 0.125000 Si\n0.375000 0.250000 0.625000 Si\n0.250000 0.625000 0.375000 Si\n0.875000 0.125000 0.750000 Si\n0.481321 0.372801 0.277023 O\n0.295702 0.891480 0.018679 O\n0.608520 0.904222 0.127199 O\n0.595778 0.204298 0.222977 O\n0.127199 0.018679 0.222977 O\n0.204298 0.222977 0.595778 O\n0.204298 0.481321 0.608520 O\n0.222977 0.595778 0.204298 O\n0.372801 0.595778 0.891480 O\n0.904222 0.277023 0.295702 O\n0.277023 0.295702 0.904222 O\n0.222977 0.127199 0.018679 O\n0.481321 0.608520 0.204298 O\n0.891480 0.372801 0.595778 O\n0.018679 0.222977 0.127199 O\n0.608520 0.204298 0.481321 O\n0.595778 0.891480 0.372801 O\n0.018679 0.295702 0.891480 O\n0.904222 0.127199 0.608520 O\n0.627199 0.404222 0.108520 O\n0.372801 0.277023 0.481321 O\n0.277023 0.481321 0.372801 O\n0.891480 0.018679 0.295702 O\n0.295702 0.904222 0.277023 O\n0.518679 0.627199 0.722977 O\n0.704298 0.108520 0.981321 O\n0.391480 0.095778 0.872801 O\n0.404222 0.795702 0.777023 O\n0.872801 0.981321 0.777023 O\n0.795702 0.777023 0.404222 O\n0.795702 0.518679 0.391480 O\n0.777023 0.404222 0.795702 O\n0.704298 0.095778 0.722977 O\n0.108520 0.981321 0.704298 O\n0.722977 0.518679 0.627199 O\n0.627199 0.722977 0.518679 O\n0.872801 0.391480 0.095778 O\n0.095778 0.872801 0.391480 O\n0.981321 0.704298 0.108520 O\n0.404222 0.108520 0.627199 O\n0.391480 0.795702 0.518679 O\n0.981321 0.777023 0.872801 O\n0.108520 0.627199 0.404222 O\n0.518679 0.391480 0.795702 O\n0.777023 0.872801 0.981321 O\n0.722977 0.704298 0.095778 O\n0.095778 0.722977 0.704298 O\n0.127199 0.608520 0.904222 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Y",
"Mn",
"Si",
"O"
],
"chemical_system": "Mn-O-Si-Y",
"density": 4.261020269356788,
"density_atomic": 0.08292614261242665,
"volume": 964.7138704364604,
"volume_molar": 7.26205340111596,
"formula_full": "Y8 Mn12 Si12 O48",
"formula_reduced": "Y2Mn3(SiO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -705.6265584099999,
"energy_per_atom": -8.820331980125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -652.63455841,
"band_gap": 3.0614,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 59.9155959,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:17.009000Z",
"spacegroup": 230
},
{
"id": "mp-1517607",
"created_at": "2022-09-04T14:41:26.728990Z",
"structure_string": "K1 Ca1 Gd1 W1 O6\n1.0\n0.000000 -4.206619 -4.206619\n4.206619 0.000000 -4.206619\n4.206619 -4.206619 0.000000\nK Ca Gd W O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 Ca\n0.000000 0.000000 0.000000 Gd\n0.500000 0.500000 0.500000 W\n0.731745 0.268255 0.268255 O\n0.268255 0.731745 0.731745 O\n0.731745 0.268255 0.731745 O\n0.268255 0.731745 0.268255 O\n0.731745 0.731745 0.268255 O\n0.268255 0.268255 0.731745 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"K",
"Ca",
"Gd",
"W",
"O"
],
"chemical_system": "Ca-Gd-K-O-W",
"density": 5.758247304463145,
"density_atomic": 0.06716924505750901,
"volume": 148.87765958122935,
"volume_molar": 8.965622220175257,
"formula_full": "K1 Ca1 Gd1 W1 O6",
"formula_reduced": "KCaGdWO6",
"formula_anonymous": "ABCDE6",
"energy": -88.20455634,
"energy_per_atom": -8.820455634,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -79.64455634,
"band_gap": 2.8078000000000003,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 6.9999999,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:20.751000Z",
"spacegroup": 216
},
{
"id": "mp-770731",
"created_at": "2022-09-04T14:46:23.028962Z",
"structure_string": "Li4 Zr8 O16\n1.0\n5.166342 0.000000 0.000000\n0.000000 6.103818 0.000000\n0.000000 0.000000 10.866713\nLi Zr O\n4 8 16\ndirect\n0.941307 0.750000 0.602349 Li\n0.558693 0.750000 0.102349 Li\n0.441307 0.250000 0.897651 Li\n0.058693 0.250000 0.397651 Li\n0.000000 0.000000 0.000000 Zr\n0.000000 0.500000 0.000000 Zr\n0.978080 0.250000 0.720734 Zr\n0.521920 0.250000 0.220734 Zr\n0.500000 0.000000 0.500000 Zr\n0.500000 0.500000 0.500000 Zr\n0.478080 0.750000 0.779266 Zr\n0.021920 0.750000 0.279266 Zr\n0.784835 0.750000 0.435906 O\n0.730035 0.987320 0.670812 O\n0.730035 0.512680 0.670812 O\n0.703335 0.250000 0.395049 O\n0.796665 0.250000 0.895049 O\n0.769965 0.987320 0.170812 O\n0.769965 0.512680 0.170812 O\n0.715165 0.750000 0.935906 O\n0.284835 0.250000 0.064094 O\n0.230035 0.012680 0.829188 O\n0.230035 0.487320 0.829188 O\n0.203335 0.750000 0.104951 O\n0.296665 0.750000 0.604951 O\n0.269965 0.012680 0.329188 O\n0.269965 0.487320 0.329188 O\n0.215165 0.250000 0.564094 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Li",
"Zr",
"O"
],
"chemical_system": "Li-O-Zr",
"density": 4.911450915337614,
"density_atomic": 0.08170998044391732,
"volume": 342.6753971532052,
"volume_molar": 7.370140988019661,
"formula_full": "Li4 Zr8 O16",
"formula_reduced": "LiZr2O4",
"formula_anonymous": "AB2C4",
"energy": -246.98022535,
"energy_per_atom": -8.820722333928572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -235.98822535,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0082171,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:31.890000Z",
"spacegroup": 62
},
{
"id": "mp-1522984",
"created_at": "2022-09-04T14:40:32.274090Z",
"structure_string": "Sr1 Ca1 Hf1 Zr1 O6\n1.0\n0.000000 -4.151530 -4.151530\n4.151530 -0.000000 -4.151530\n4.151530 -4.151530 0.000000\nSr Ca Hf Zr O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Sr\n0.250000 0.250000 0.250000 Ca\n0.000000 0.000000 0.000000 Hf\n0.500000 0.500000 0.500000 Zr\n0.751765 0.248235 0.248235 O\n0.248235 0.751765 0.751765 O\n0.751765 0.248235 0.751765 O\n0.248235 0.751765 0.248235 O\n0.751765 0.751765 0.248235 O\n0.248235 0.248235 0.751765 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Hf",
"Zr",
"O"
],
"chemical_system": "Ca-Hf-O-Sr-Zr",
"density": 5.72533758029272,
"density_atomic": 0.06987880388529198,
"volume": 143.10491084557316,
"volume_molar": 8.617979165592923,
"formula_full": "Sr1 Ca1 Hf1 Zr1 O6",
"formula_reduced": "SrCaHfZrO6",
"formula_anonymous": "ABCDE6",
"energy": -88.20763436,
"energy_per_atom": -8.820763436,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -84.08563436,
"band_gap": 3.4147,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:58.814000Z",
"spacegroup": 216
},
{
"id": "mp-759763",
"created_at": "2022-09-04T14:47:20.274377Z",
"structure_string": "La26 B8 O51\n1.0\n6.955864 0.000000 0.000000\n-0.070877 13.007344 0.000000\n-2.392883 -0.030676 14.512798\nLa B O\n26 8 51\ndirect\n0.847972 0.308858 0.028889 La\n0.934510 0.289537 0.297126 La\n0.999995 0.502355 0.499191 La\n0.855449 0.206236 0.537030 La\n0.944920 0.212403 0.800751 La\n0.676545 0.611574 0.058633 La\n0.775511 0.989708 0.315847 La\n0.000465 0.999378 0.998887 La\n0.625245 0.697722 0.340449 La\n0.683721 0.875182 0.568975 La\n0.513279 0.888569 0.084735 La\n0.768565 0.499722 0.832427 La\n0.481753 0.388834 0.412422 La\n0.626106 0.800987 0.844372 La\n0.373336 0.200846 0.154514 La\n0.514454 0.606442 0.586740 La\n0.231729 0.500801 0.167675 La\n0.484188 0.110219 0.913053 La\n0.290618 0.117169 0.438108 La\n0.376819 0.300754 0.663116 La\n0.238496 0.000441 0.667939 La\n0.322766 0.388363 0.940717 La\n0.059396 0.784616 0.199567 La\n0.156028 0.809283 0.470589 La\n0.063373 0.711377 0.702440 La\n0.151158 0.690993 0.970042 La\n0.863252 0.098951 0.161277 B\n0.862430 0.404660 0.662578 B\n0.671065 0.449060 0.211120 B\n0.669170 0.051326 0.707239 B\n0.333979 0.948754 0.294580 B\n0.328734 0.551189 0.789025 B\n0.138198 0.597486 0.337869 B\n0.137520 0.903342 0.836474 B\n0.991315 0.651444 0.370075 O\n0.937604 0.128121 0.400298 O\n0.842858 0.991564 0.153673 O\n0.842149 0.429875 0.175050 O\n0.990483 0.850289 0.869275 O\n0.838783 0.346239 0.431336 O\n0.808049 0.855230 0.414158 O\n0.728349 0.765482 0.182616 O\n0.734637 0.151444 0.208084 O\n0.970507 0.361934 0.892513 O\n0.842724 0.510090 0.652796 O\n0.832216 0.069274 0.664329 O\n0.594972 0.547191 0.214418 O\n0.836052 0.154480 0.931050 O\n0.513654 0.250705 0.018656 O\n0.657422 0.553142 0.450912 O\n0.812143 0.655307 0.910283 O\n0.729341 0.739312 0.674616 O\n0.572017 0.367087 0.243581 O\n0.733997 0.347627 0.706253 O\n0.594661 0.952518 0.714360 O\n0.427412 0.868853 0.258159 O\n0.520177 0.238477 0.512972 O\n0.336933 0.545432 0.033171 O\n0.658205 0.945939 0.952560 O\n0.342404 0.054272 0.048947 O\n0.663238 0.454684 0.966875 O\n0.484905 0.749227 0.483621 O\n0.573369 0.132456 0.741138 O\n0.426862 0.044777 0.303105 O\n0.267993 0.651312 0.292407 O\n0.427307 0.632964 0.756832 O\n0.359892 0.961559 0.529344 O\n0.259937 0.259854 0.324989 O\n0.187843 0.344299 0.089720 O\n0.344712 0.442343 0.547740 O\n0.485833 0.748949 0.981355 O\n0.163826 0.845130 0.068450 O\n0.405509 0.452873 0.785241 O\n0.154349 0.933236 0.324783 O\n0.156254 0.491362 0.348080 O\n0.028334 0.636846 0.106563 O\n0.266083 0.849563 0.790755 O\n0.273784 0.237841 0.819189 O\n0.185849 0.157280 0.589083 O\n0.164552 0.655387 0.569177 O\n0.010672 0.150035 0.129823 O\n0.157978 0.569366 0.825569 O\n0.156999 0.009863 0.845916 O\n0.038236 0.863320 0.605858 O\n0.011094 0.352406 0.630023 O\n",
"nsites": 85,
"nelements": 3,
"elements": [
"La",
"B",
"O"
],
"chemical_system": "B-La-O",
"density": 5.708470446766223,
"density_atomic": 0.0647333476771878,
"volume": 1313.079008734075,
"volume_molar": 9.302996023056316,
"formula_full": "La26 B8 O51",
"formula_reduced": "La26B8O51",
"formula_anonymous": "A8B26C51",
"energy": -749.77083951,
"energy_per_atom": -8.820833406,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -714.7338395099999,
"band_gap": 3.4409,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0120049,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:01.713000Z",
"spacegroup": 1
}
]
}