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=10222",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_theoretical&page=10220",
"results": [
{
"id": "mp-1218723",
"created_at": "2022-09-04T14:39:26.134791Z",
"structure_string": "Sr6 Ca2 Nd2 Mn10 O30\n1.0\n5.503907 0.000000 0.000000\n-2.509176 9.093001 0.000000\n-2.674329 -2.348309 11.567069\nSr Ca Nd Mn O\n6 2 2 10 30\ndirect\n0.948619 0.551315 0.349434 Sr\n0.345204 0.148772 0.550707 Sr\n0.452265 0.050709 0.853007 Sr\n0.850954 0.649676 0.049307 Sr\n0.650942 0.851538 0.448096 Sr\n0.050973 0.448523 0.651890 Sr\n0.152396 0.349633 0.950588 Ca\n0.552565 0.950762 0.153584 Ca\n0.751264 0.749151 0.746141 Nd\n0.244124 0.250211 0.246991 Nd\n0.498002 0.498772 0.498459 Mn\n0.700762 0.300056 0.097942 Mn\n0.098165 0.900297 0.297528 Mn\n0.900996 0.101637 0.702229 Mn\n0.301493 0.700260 0.902785 Mn\n0.599201 0.399680 0.801553 Mn\n0.796760 0.198294 0.398232 Mn\n0.199840 0.800152 0.600244 Mn\n0.002371 0.000184 0.001384 Mn\n0.401646 0.601654 0.198408 Mn\n0.148891 0.349879 0.442450 O\n0.352214 0.151054 0.057935 O\n0.747574 0.750280 0.244832 O\n0.551218 0.941731 0.657191 O\n0.950762 0.556274 0.849713 O\n0.247001 0.251337 0.754308 O\n0.444701 0.056190 0.338133 O\n0.847809 0.649227 0.554387 O\n0.658343 0.849508 0.948630 O\n0.050963 0.444875 0.151504 O\n0.429001 0.570895 0.355809 O\n0.610161 0.372537 0.957975 O\n0.013857 0.981546 0.159098 O\n0.822196 0.165967 0.554986 O\n0.212003 0.769163 0.758467 O\n0.569107 0.429464 0.642918 O\n0.782484 0.222422 0.238929 O\n0.173167 0.831667 0.443285 O\n0.967387 0.016287 0.841558 O\n0.362854 0.614717 0.038246 O\n0.366605 0.645024 0.576400 O\n0.549802 0.435670 0.174920 O\n0.960646 0.044981 0.370266 O\n0.766307 0.245248 0.777966 O\n0.179272 0.849126 0.982204 O\n0.628714 0.352554 0.420693 O\n0.863255 0.167858 0.026290 O\n0.251903 0.763565 0.225012 O\n0.034926 0.951508 0.631486 O\n0.458337 0.568169 0.825897 O\n",
"nsites": 50,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Nd",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-Nd-O-Sr",
"density": 5.518103711176358,
"density_atomic": 0.08637108042396208,
"volume": 578.8974707109072,
"volume_molar": 6.972404108458121,
"formula_full": "Sr6 Ca2 Nd2 Mn10 O30",
"formula_reduced": "Sr3CaNdMn5O15",
"formula_anonymous": "ABC3D5E15",
"energy": -392.69781246,
"energy_per_atom": -7.8539562492,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -355.40781246,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 31.9978554,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.940000Z",
"spacegroup": 1
},
{
"id": "mp-1215013",
"created_at": "2022-09-04T14:39:26.140474Z",
"structure_string": "Be4 Co2 N4 F28\n1.0\n-5.500577 0.000000 1.529390\n-0.518714 0.000000 -10.010455\n0.000000 -10.581828 0.000000\nBe Co N F\n4 2 4 28\ndirect\n0.659935 0.589113 0.721152 Be\n0.340065 0.410887 0.278848 Be\n0.340065 0.910887 0.221152 Be\n0.659935 0.089113 0.778848 Be\n0.500000 0.000000 0.000000 Co\n0.500000 0.500000 0.500000 Co\n0.943602 0.668149 0.143805 N\n0.056398 0.331851 0.856195 N\n0.056398 0.831851 0.643805 N\n0.943602 0.168149 0.356195 N\n0.566607 0.546101 0.843820 F\n0.433393 0.453899 0.156180 F\n0.433393 0.953899 0.343820 F\n0.566607 0.046101 0.656180 F\n0.870185 0.887900 0.608285 F\n0.129815 0.112100 0.391715 F\n0.129815 0.612100 0.108285 F\n0.870185 0.387900 0.891715 F\n0.293700 0.881931 0.906238 F\n0.706300 0.118069 0.093762 F\n0.706300 0.618069 0.406238 F\n0.293700 0.381931 0.593762 F\n0.906654 0.740990 0.041133 F\n0.093346 0.259010 0.958867 F\n0.093346 0.759010 0.541133 F\n0.906654 0.240990 0.458867 F\n0.488117 0.643486 0.623019 F\n0.511883 0.356514 0.376981 F\n0.511883 0.856514 0.123019 F\n0.488117 0.143486 0.876981 F\n0.745504 0.983821 0.876852 F\n0.254496 0.016179 0.123148 F\n0.254496 0.516179 0.376852 F\n0.745504 0.483821 0.623148 F\n0.917999 0.710966 0.740694 F\n0.082001 0.289034 0.259306 F\n0.082001 0.789034 0.240694 F\n0.917999 0.210966 0.759306 F\n",
"nsites": 38,
"nelements": 4,
"elements": [
"Be",
"Co",
"N",
"F"
],
"chemical_system": "Be-Co-F-N",
"density": 2.084287777073172,
"density_atomic": 0.0642907429274913,
"volume": 591.0648760562208,
"volume_molar": 9.367041794480304,
"formula_full": "Be4 Co2 N4 F28",
"formula_reduced": "Be2Co(NF7)2",
"formula_anonymous": "AB2C2D14",
"energy": -183.52839114,
"energy_per_atom": -4.829694503684211,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -167.31639114,
"band_gap": 0.6629999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0002479,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:38.351000Z",
"spacegroup": 14
},
{
"id": "mp-1225869",
"created_at": "2022-09-04T14:39:26.150942Z",
"structure_string": "Gd4 Fe34 C3\n1.0\n6.442327 0.000000 0.000000\n0.708743 6.437029 0.000000\n1.465664 1.243635 12.752754\nGd Fe C\n4 34 3\ndirect\n0.349503 0.335775 0.423683 Gd\n0.338241 0.340104 0.926358 Gd\n0.650497 0.664225 0.576317 Gd\n0.661759 0.659896 0.073642 Gd\n0.655386 0.144387 0.577925 Fe\n0.655966 0.148630 0.076821 Fe\n0.655390 0.658931 0.321892 Fe\n0.657515 0.656490 0.825016 Fe\n0.145515 0.658442 0.578339 Fe\n0.148207 0.657767 0.077196 Fe\n0.344614 0.855613 0.422075 Fe\n0.344034 0.851370 0.923179 Fe\n0.344610 0.341069 0.678108 Fe\n0.342485 0.343510 0.174984 Fe\n0.854485 0.341558 0.421661 Fe\n0.851793 0.342233 0.922804 Fe\n0.097389 0.096121 0.298544 Fe\n0.096295 0.095492 0.799074 Fe\n0.902611 0.903879 0.701456 Fe\n0.903705 0.904508 0.200926 Fe\n0.284816 0.714545 0.750871 Fe\n0.285184 0.714342 0.249496 Fe\n0.999147 0.286151 0.607870 Fe\n0.999341 0.283270 0.107290 Fe\n0.716581 0.999314 0.391571 Fe\n0.712843 0.001146 0.893146 Fe\n0.000853 0.713849 0.392130 Fe\n0.000659 0.716730 0.892710 Fe\n0.283419 0.000686 0.608429 Fe\n0.287157 0.998854 0.106854 Fe\n0.715184 0.285455 0.249129 Fe\n0.714816 0.285658 0.750504 Fe\n0.000000 0.000000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.499541 0.998475 0.750615 Fe\n0.500459 0.001525 0.249385 Fe\n0.998339 0.500725 0.248308 Fe\n0.001661 0.499275 0.751692 Fe\n0.500016 0.499121 0.248975 C\n0.499984 0.500879 0.751025 C\n0.000000 0.500000 0.500000 C\n",
"nsites": 41,
"nelements": 3,
"elements": [
"Gd",
"Fe",
"C"
],
"chemical_system": "C-Fe-Gd",
"density": 8.049976408409073,
"density_atomic": 0.07752676169047584,
"volume": 528.8496398661889,
"volume_molar": 7.7678218832914565,
"formula_full": "Gd4 Fe34 C3",
"formula_reduced": "Gd4Fe34C3",
"formula_anonymous": "A3B4C34",
"energy": -342.35053164,
"energy_per_atom": -8.350012966829269,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -342.35053164,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.012299,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:36.657000Z",
"spacegroup": 2
},
{
"id": "mp-1234722",
"created_at": "2022-09-04T14:39:26.156806Z",
"structure_string": "Ca1 Nb2 Te4 Cl10 O1\n1.0\n6.939455 0.199908 0.067332\n2.597224 8.678129 1.317091\n-0.687370 -0.074627 9.605325\nCa Nb Te Cl O\n1 2 4 10 1\ndirect\n0.146595 0.042326 0.659753 Ca\n0.531738 0.622703 0.631700 Nb\n0.496412 0.360618 0.355707 Nb\n0.199003 0.913213 0.163007 Te\n0.070333 0.193476 0.985105 Te\n0.930431 0.808715 0.010241 Te\n0.757307 0.102565 0.856410 Te\n0.466314 0.170740 0.208379 Cl\n0.418326 0.490835 0.819563 Cl\n0.842615 0.180604 0.447158 Cl\n0.158946 0.525306 0.276975 Cl\n0.639459 0.492660 0.196271 Cl\n0.364224 0.216677 0.548114 Cl\n0.876644 0.499027 0.730335 Cl\n0.619788 0.797237 0.468355 Cl\n0.163623 0.776235 0.560889 Cl\n0.500126 0.841396 0.799280 Cl\n0.521822 0.487098 0.504189 O\n",
"nsites": 18,
"nelements": 5,
"elements": [
"Ca",
"Nb",
"Te",
"Cl",
"O"
],
"chemical_system": "Ca-Cl-Nb-O-Te",
"density": 3.199999549183332,
"density_atomic": 0.03133980311923547,
"volume": 574.3494919708708,
"volume_molar": 19.215630478239298,
"formula_full": "Ca1 Nb2 Te4 Cl10 O1",
"formula_reduced": "CaNb2Te4Cl10O",
"formula_anonymous": "ABC2D4E10",
"energy": -85.98354717,
"energy_per_atom": -4.7768637316666664,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -79.15654717000001,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0584044,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:40.493000Z",
"spacegroup": 1
},
{
"id": "mp-1221000",
"created_at": "2022-09-04T14:39:26.162377Z",
"structure_string": "Na2 Ta2 W2 O12\n1.0\n-3.690180 3.713657 5.239108\n3.690180 -3.713657 5.239108\n3.690180 3.713657 -5.239108\nNa Ta W O\n2 2 2 12\ndirect\n0.000000 0.500000 0.500000 Na\n0.500000 0.500000 0.000000 Na\n0.000000 0.500000 0.000000 Ta\n0.000000 0.000000 0.500000 Ta\n0.500000 0.000000 0.500000 W\n0.000000 0.000000 0.000000 W\n0.315502 0.066331 0.623839 O\n0.315502 0.691663 0.249171 O\n0.307723 0.057723 0.250000 O\n0.942492 0.691663 0.876161 O\n0.942492 0.066331 0.250829 O\n0.930380 0.680380 0.250000 O\n0.684498 0.933669 0.376161 O\n0.684498 0.308337 0.750829 O\n0.692277 0.942277 0.750000 O\n0.057508 0.308337 0.123839 O\n0.057508 0.933669 0.749171 O\n0.069620 0.319620 0.750000 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Na",
"Ta",
"W",
"O"
],
"chemical_system": "Na-O-Ta-W",
"density": 5.5944188553392795,
"density_atomic": 0.06267665678043643,
"volume": 287.18825994590105,
"volume_molar": 9.6082673667427,
"formula_full": "Na2 Ta2 W2 O12",
"formula_reduced": "NaTaWO6",
"formula_anonymous": "ABCD6",
"energy": -159.80280725,
"energy_per_atom": -8.87793373611111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -142.68280725,
"band_gap": 3.2929,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.34e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:31.576000Z",
"spacegroup": 74
},
{
"id": "mp-1043279",
"created_at": "2022-09-04T14:39:26.216332Z",
"structure_string": "Zn2 Co4 O10\n1.0\n1.790177 -5.055182 0.000000\n1.790177 5.055182 0.000000\n0.000000 0.000000 11.459889\nZn Co O\n2 4 10\ndirect\n0.097716 0.902284 0.750000 Zn\n0.902284 0.097716 0.250000 Zn\n0.792401 0.207598 0.599375 Co\n0.207599 0.792401 0.400625 Co\n0.207599 0.792401 0.099375 Co\n0.792401 0.207598 0.900625 Co\n0.300401 0.699599 0.250000 O\n0.699599 0.300401 0.750000 O\n0.766390 0.233610 0.077284 O\n0.233610 0.766390 0.922716 O\n0.233610 0.766390 0.577284 O\n0.766390 0.233610 0.422716 O\n0.956227 0.043773 0.630447 O\n0.043773 0.956227 0.369553 O\n0.956227 0.043773 0.869553 O\n0.043773 0.956227 0.130447 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Zn",
"Co",
"O"
],
"chemical_system": "Co-O-Zn",
"density": 4.215423704415227,
"density_atomic": 0.07713949774923817,
"volume": 207.4164399152834,
"volume_molar": 7.806818731924494,
"formula_full": "Zn2 Co4 O10",
"formula_reduced": "ZnCo2O5",
"formula_anonymous": "AB2C5",
"energy": -97.4558497,
"energy_per_atom": -6.09099060625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -84.0338497,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0139892,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:37.787000Z",
"spacegroup": 63
},
{
"id": "mp-1224559",
"created_at": "2022-09-04T14:39:33.485333Z",
"structure_string": "Hf20 Co5 P11\n1.0\n3.594152 0.000000 0.000000\n0.000000 10.224633 0.000000\n0.000000 0.076795 17.080650\nHf Co P\n20 5 11\ndirect\n0.000000 0.014545 0.228727 Hf\n0.000000 0.487336 0.727863 Hf\n0.500000 0.987842 0.772247 Hf\n0.500000 0.512161 0.267622 Hf\n0.000000 0.380199 0.027203 Hf\n0.000000 0.121507 0.523499 Hf\n0.500000 0.621077 0.978004 Hf\n0.500000 0.878538 0.476834 Hf\n0.000000 0.745675 0.332097 Hf\n0.000000 0.753670 0.831881 Hf\n0.500000 0.253002 0.668011 Hf\n0.500000 0.250312 0.168366 Hf\n0.000000 0.440778 0.423074 Hf\n0.000000 0.060597 0.923556 Hf\n0.500000 0.560818 0.576040 Hf\n0.500000 0.940193 0.076306 Hf\n0.000000 0.678464 0.132352 Hf\n0.000000 0.815349 0.631603 Hf\n0.500000 0.314997 0.867553 Hf\n0.500000 0.183600 0.368883 Hf\n0.000000 0.132945 0.087855 Co\n0.000000 0.366311 0.588187 Co\n0.500000 0.864914 0.911151 Co\n0.500000 0.632960 0.413641 Co\n0.500000 0.496669 0.113510 Co\n0.000000 0.689129 0.490559 P\n0.000000 0.812222 0.990885 P\n0.500000 0.311871 0.509163 P\n0.500000 0.187107 0.007785 P\n0.000000 0.312754 0.283312 P\n0.000000 0.185637 0.782169 P\n0.500000 0.685300 0.717718 P\n0.500000 0.818018 0.218220 P\n0.000000 0.993853 0.384376 P\n0.000000 0.504131 0.883830 P\n0.500000 0.005517 0.615920 P\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Hf",
"Co",
"P"
],
"chemical_system": "Co-Hf-P",
"density": 11.124611486129567,
"density_atomic": 0.05735270933415049,
"volume": 627.6948450727142,
"volume_molar": 10.500185309317438,
"formula_full": "Hf20 Co5 P11",
"formula_reduced": "Hf20Co5P11",
"formula_anonymous": "A5B11C20",
"energy": -329.79003383,
"energy_per_atom": -9.160834273055556,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -329.79003383,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000163,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:35.980000Z",
"spacegroup": 6
},
{
"id": "mp-1219817",
"created_at": "2022-09-04T14:39:26.147818Z",
"structure_string": "Pr2 Zr6 F30\n1.0\n6.409051 5.380473 0.000000\n-6.409051 5.380473 0.000000\n0.000000 2.336318 7.992876\nPr Zr F\n2 6 30\ndirect\n0.176234 0.823766 0.250000 Pr\n0.823766 0.176234 0.750000 Pr\n0.752027 0.247973 0.250000 Zr\n0.247973 0.752027 0.750000 Zr\n0.742003 0.675960 0.676083 Zr\n0.324040 0.257997 0.823917 Zr\n0.257997 0.324040 0.323917 Zr\n0.675960 0.742003 0.176083 Zr\n0.314331 0.348370 0.055073 F\n0.927645 0.809772 0.149985 F\n0.841929 0.468333 0.685137 F\n0.468333 0.841929 0.185137 F\n0.809772 0.927645 0.649985 F\n0.348370 0.314331 0.555073 F\n0.685669 0.651630 0.944927 F\n0.072355 0.190228 0.850015 F\n0.158071 0.531667 0.314863 F\n0.531667 0.158071 0.814863 F\n0.190228 0.072355 0.350015 F\n0.651630 0.685669 0.444927 F\n0.466537 0.533463 0.250000 F\n0.744980 0.946762 0.977715 F\n0.053238 0.255020 0.522285 F\n0.255020 0.053238 0.022285 F\n0.946762 0.744980 0.477715 F\n0.533463 0.466537 0.750000 F\n0.773678 0.283684 0.999581 F\n0.002306 0.274838 0.222155 F\n0.770426 0.503958 0.223952 F\n0.503958 0.770426 0.723952 F\n0.274838 0.002306 0.722155 F\n0.283684 0.773678 0.499581 F\n0.226322 0.716316 0.000419 F\n0.997694 0.725162 0.777845 F\n0.229574 0.496042 0.776048 F\n0.496042 0.229574 0.276048 F\n0.725162 0.997694 0.277845 F\n0.716316 0.226322 0.500419 F\n",
"nsites": 38,
"nelements": 3,
"elements": [
"Pr",
"Zr",
"F"
],
"chemical_system": "F-Pr-Zr",
"density": 4.214578394520486,
"density_atomic": 0.06893445424383299,
"volume": 551.2482896518986,
"volume_molar": 8.736038931560488,
"formula_full": "Pr2 Zr6 F30",
"formula_reduced": "PrZr3F15",
"formula_anonymous": "AB3C15",
"energy": -274.03163182000003,
"energy_per_atom": -7.211358732105264,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -260.17163182,
"band_gap": 5.6656,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.57e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:38.868000Z",
"spacegroup": 15
},
{
"id": "mp-1039576",
"created_at": "2022-09-04T14:39:26.186578Z",
"structure_string": "Cs1 Mg30 Bi1 O32\n1.0\n8.745360 0.000000 0.000000\n0.000000 8.745360 0.000000\n0.000000 0.000000 8.729544\nCs Mg Bi O\n1 30 1 32\ndirect\n0.000000 0.000000 0.000000 Cs\n0.500000 0.000000 0.000000 Mg\n0.000000 0.500000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.246200 0.246200 0.000000 Mg\n0.753800 0.246200 0.000000 Mg\n0.246200 0.753800 0.000000 Mg\n0.753800 0.753800 0.000000 Mg\n0.248816 0.248816 0.500000 Mg\n0.751184 0.248816 0.500000 Mg\n0.248816 0.751184 0.500000 Mg\n0.751184 0.751184 0.500000 Mg\n0.253639 0.000000 0.255486 Mg\n0.746361 0.000000 0.255486 Mg\n0.241731 0.500000 0.257391 Mg\n0.758269 0.500000 0.257391 Mg\n0.253639 0.000000 0.744514 Mg\n0.746361 0.000000 0.744514 Mg\n0.241731 0.500000 0.742609 Mg\n0.758269 0.500000 0.742609 Mg\n0.000000 0.253639 0.255486 Mg\n0.500000 0.241731 0.257391 Mg\n0.000000 0.746361 0.255486 Mg\n0.500000 0.758269 0.257391 Mg\n0.000000 0.253639 0.744514 Mg\n0.500000 0.241731 0.742609 Mg\n0.000000 0.746361 0.744514 Mg\n0.500000 0.758269 0.742609 Mg\n0.500000 0.500000 0.000000 Bi\n0.000000 0.000000 0.285068 O\n0.500000 0.000000 0.259725 O\n0.000000 0.500000 0.259725 O\n0.500000 0.500000 0.266578 O\n0.000000 0.000000 0.714932 O\n0.500000 0.000000 0.740275 O\n0.000000 0.500000 0.740275 O\n0.500000 0.500000 0.733422 O\n0.250582 0.250582 0.248828 O\n0.749418 0.250582 0.248828 O\n0.250582 0.749418 0.248828 O\n0.749418 0.749418 0.248828 O\n0.250582 0.250582 0.751172 O\n0.749418 0.250582 0.751172 O\n0.250582 0.749418 0.751172 O\n0.749418 0.749418 0.751172 O\n0.283932 0.000000 0.000000 O\n0.716068 0.000000 0.000000 O\n0.238328 0.500000 0.000000 O\n0.761672 0.500000 0.000000 O\n0.257384 0.000000 0.500000 O\n0.742616 0.000000 0.500000 O\n0.249910 0.500000 0.500000 O\n0.750090 0.500000 0.500000 O\n0.000000 0.283932 0.000000 O\n0.500000 0.238328 0.000000 O\n0.000000 0.716068 0.000000 O\n0.500000 0.761672 0.000000 O\n0.000000 0.257384 0.500000 O\n0.500000 0.249910 0.500000 O\n0.000000 0.742616 0.500000 O\n0.500000 0.750090 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Cs",
"Mg",
"Bi",
"O"
],
"chemical_system": "Bi-Cs-Mg-O",
"density": 3.9372014725377267,
"density_atomic": 0.09585903045691753,
"volume": 667.6470614707905,
"volume_molar": 6.282288409652301,
"formula_full": "Cs1 Mg30 Bi1 O32",
"formula_reduced": "CsMg30BiO32",
"formula_anonymous": "ABC30D32",
"energy": -390.90183483,
"energy_per_atom": -6.10784116921875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -368.91783483,
"band_gap": 2.9218,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0018764,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:37.547000Z",
"spacegroup": 123
},
{
"id": "mp-780528",
"created_at": "2022-09-04T14:39:26.228458Z",
"structure_string": "Na12 Cr4 C8 S2 O32\n1.0\n0.000000 7.047701 7.047701\n7.047701 0.000000 7.047701\n7.047701 7.047701 0.000000\nNa Cr C S O\n12 4 8 2 32\ndirect\n0.285481 0.285481 0.714519 Na\n0.964519 0.535481 0.535481 Na\n0.285481 0.714519 0.285481 Na\n0.714519 0.285481 0.714519 Na\n0.535481 0.964519 0.964519 Na\n0.535481 0.535481 0.964519 Na\n0.714519 0.285481 0.285481 Na\n0.714519 0.714519 0.285481 Na\n0.535481 0.964519 0.535481 Na\n0.964519 0.535481 0.964519 Na\n0.285481 0.714519 0.714519 Na\n0.964519 0.964519 0.535481 Na\n0.625000 0.125000 0.125000 Cr\n0.125000 0.125000 0.125000 Cr\n0.125000 0.125000 0.625000 Cr\n0.125000 0.625000 0.125000 Cr\n0.286858 0.904381 0.904381 C\n0.904381 0.286858 0.904381 C\n0.904381 0.904381 0.904381 C\n0.904381 0.904381 0.286858 C\n0.345619 0.345619 0.963142 C\n0.345619 0.345619 0.345619 C\n0.345619 0.963142 0.345619 C\n0.963142 0.345619 0.345619 C\n0.500000 0.500000 0.500000 S\n0.750000 0.750000 0.750000 S\n0.227791 0.486655 0.323979 O\n0.961575 0.323979 0.486655 O\n0.288425 0.022209 0.926021 O\n0.022209 0.288424 0.763345 O\n0.288424 0.763345 0.022209 O\n0.561405 0.561405 0.315785 O\n0.926021 0.022209 0.763345 O\n0.561405 0.561405 0.561405 O\n0.561405 0.315785 0.561405 O\n0.926021 0.288425 0.022209 O\n0.763345 0.288424 0.926021 O\n0.315785 0.561405 0.561405 O\n0.022209 0.926021 0.288424 O\n0.763345 0.926021 0.022209 O\n0.926021 0.763345 0.288424 O\n0.486655 0.227791 0.961576 O\n0.763345 0.022209 0.288424 O\n0.323979 0.486655 0.961576 O\n0.486655 0.323979 0.227791 O\n0.227791 0.323979 0.961575 O\n0.934215 0.688595 0.688595 O\n0.486655 0.961576 0.323979 O\n0.323979 0.961576 0.227791 O\n0.688595 0.688595 0.688595 O\n0.688595 0.934215 0.688595 O\n0.323979 0.227791 0.486655 O\n0.688595 0.688595 0.934215 O\n0.961576 0.486655 0.227791 O\n0.227791 0.961576 0.486655 O\n0.961576 0.227791 0.323979 O\n0.288424 0.926021 0.763345 O\n0.022209 0.763345 0.926021 O\n",
"nsites": 58,
"nelements": 5,
"elements": [
"Na",
"Cr",
"C",
"S",
"O"
],
"chemical_system": "C-Cr-Na-O-S",
"density": 2.74192975613575,
"density_atomic": 0.08284295573313519,
"volume": 700.11987726316,
"volume_molar": 7.2693456030218515,
"formula_full": "Na12 Cr4 C8 S2 O32",
"formula_reduced": "Na6Cr2C4SO16",
"formula_anonymous": "AB2C4D6E16",
"energy": -414.40577018,
"energy_per_atom": -7.144927072068965,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -384.42577018,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.9996528,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:35.268000Z",
"spacegroup": 203
},
{
"id": "mp-867317",
"created_at": "2022-09-04T14:39:26.229609Z",
"structure_string": "Cu6 Si2\n1.0\n2.604007 -4.510273 0.000000\n2.604007 4.510273 0.000000\n0.000000 0.000000 4.078094\nCu Si\n6 2\ndirect\n0.168097 0.336194 0.250000 Cu\n0.663806 0.831903 0.250000 Cu\n0.168097 0.831903 0.250000 Cu\n0.831903 0.663806 0.750000 Cu\n0.336194 0.168097 0.750000 Cu\n0.831903 0.168097 0.750000 Cu\n0.333333 0.666667 0.750000 Si\n0.666667 0.333333 0.250000 Si\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Cu",
"Si"
],
"chemical_system": "Cu-Si",
"density": 7.583022333041316,
"density_atomic": 0.08351371094844331,
"volume": 95.79265379476134,
"volume_molar": 7.210960561575011,
"formula_full": "Cu6 Si2",
"formula_reduced": "Cu3Si",
"formula_anonymous": "AB3",
"energy": -35.77738588,
"energy_per_atom": -4.472173235,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -35.91938588,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005724,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.398000Z",
"spacegroup": 194
},
{
"id": "mp-1218265",
"created_at": "2022-09-04T14:39:33.424902Z",
"structure_string": "Sr1 La3 Cr4 O12\n1.0\n2.789462 1.610662 4.473417\n-5.598671 -3.232463 4.490567\n2.788878 -4.830725 -0.000094\nSr La Cr O\n1 3 4 12\ndirect\n0.500065 0.250017 0.001970 Sr\n0.000034 0.749955 0.496119 La\n0.500021 0.749979 0.000920 La\n0.999851 0.250056 0.500680 La\n0.999711 0.000717 0.999480 Cr\n0.500218 0.001347 0.499610 Cr\n0.000333 0.499274 0.999497 Cr\n0.499721 0.498670 0.499575 Cr\n0.999973 0.749947 0.061068 O\n0.500112 0.249809 0.552968 O\n0.000010 0.250109 0.933337 O\n0.499897 0.750117 0.436350 O\n0.217707 0.535205 0.718289 O\n0.782117 0.964907 0.718064 O\n0.722469 0.023636 0.223328 O\n0.277227 0.476436 0.222784 O\n0.720286 0.536609 0.779537 O\n0.279995 0.963283 0.778998 O\n0.211344 0.027055 0.288791 O\n0.788908 0.472873 0.288634 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Sr",
"La",
"Cr",
"O"
],
"chemical_system": "Cr-La-O-Sr",
"density": 6.205251282590264,
"density_atomic": 0.08264587920520848,
"volume": 241.99633656676698,
"volume_molar": 7.28668001104703,
"formula_full": "Sr1 La3 Cr4 O12",
"formula_reduced": "SrLa3Cr4O12",
"formula_anonymous": "AB3C4D12",
"energy": -175.03819628000002,
"energy_per_atom": -8.751909814000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -158.79819628,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0111695,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:27.690000Z",
"spacegroup": 3
}
]
}