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_magnetic&page=10402",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_magnetic&page=10400",
"results": [
{
"id": "mp-28532",
"created_at": "2022-09-04T14:41:59.156876Z",
"structure_string": "Cr4 In4 Br12\n1.0\n15.155061 0.000000 0.000000\n0.000000 4.295885 0.000000\n0.000000 1.019427 9.477779\nCr In Br\n4 4 12\ndirect\n0.951534 0.231252 0.340235 Cr\n0.451534 0.768748 0.159765 Cr\n0.048466 0.768748 0.659765 Cr\n0.548466 0.231252 0.840235 Cr\n0.665044 0.757086 0.465019 In\n0.165044 0.242914 0.034981 In\n0.334956 0.242914 0.534981 In\n0.834956 0.757086 0.965019 In\n0.698190 0.252202 0.726042 Br\n0.198190 0.747798 0.773958 Br\n0.301810 0.747798 0.273958 Br\n0.801810 0.252202 0.226042 Br\n0.400702 0.199926 0.970719 Br\n0.900702 0.800074 0.529281 Br\n0.599298 0.800074 0.029281 Br\n0.099298 0.199926 0.470719 Br\n0.492522 0.692464 0.674082 Br\n0.992522 0.307536 0.825918 Br\n0.507478 0.307536 0.325918 Br\n0.007478 0.692464 0.174082 Br\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Cr",
"In",
"Br"
],
"chemical_system": "Br-Cr-In",
"density": 4.376033208199131,
"density_atomic": 0.032412541235749215,
"volume": 617.0451077727013,
"volume_molar": 18.57966247138289,
"formula_full": "Cr4 In4 Br12",
"formula_reduced": "CrInBr3",
"formula_anonymous": "ABC3",
"energy": -88.75646151000001,
"energy_per_atom": -4.437823075500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -82.34846151,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0047702,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:34.427000Z",
"spacegroup": 14
},
{
"id": "mp-559580",
"created_at": "2022-09-04T14:41:59.159927Z",
"structure_string": "Sr2 V4 P4 O20\n1.0\n0.000000 6.006192 8.111451\n3.676465 0.000000 8.111451\n3.676465 6.006192 0.000000\nSr V P O\n2 4 4 20\ndirect\n0.996894 0.003106 0.003106 Sr\n0.246894 0.253106 0.253106 Sr\n0.621973 0.638487 0.650799 V\n0.599201 0.161259 0.628027 V\n0.088741 0.650799 0.638487 V\n0.611513 0.628027 0.161259 V\n0.201295 0.217498 0.798111 P\n0.451889 0.466904 0.048705 P\n0.783096 0.798111 0.217498 P\n0.032502 0.048705 0.466904 P\n0.238887 0.563518 0.284194 O\n0.610578 0.855406 0.183484 O\n0.327921 0.978101 0.698990 O\n0.826543 0.844450 0.674957 O\n0.164239 0.366413 0.625084 O\n0.394594 0.639422 0.899467 O\n0.405550 0.423457 0.595950 O\n0.686482 0.011113 0.336600 O\n0.913400 0.284194 0.563518 O\n0.350533 0.183484 0.855406 O\n0.654050 0.674957 0.844450 O\n0.844263 0.625084 0.366413 O\n0.624916 0.405737 0.085761 O\n0.883587 0.085761 0.405737 O\n0.575043 0.595950 0.423457 O\n0.066516 0.899467 0.639422 O\n0.271899 0.922079 0.255013 O\n0.965806 0.336600 0.011113 O\n0.994987 0.698990 0.978101 O\n0.551010 0.255013 0.922079 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
"Sr",
"V",
"P",
"O"
],
"chemical_system": "O-P-Sr-V",
"density": 3.814452296706293,
"density_atomic": 0.08374580528264217,
"volume": 358.2268974398177,
"volume_molar": 7.190976001335553,
"formula_full": "Sr2 V4 P4 O20",
"formula_reduced": "SrV2(PO5)2",
"formula_anonymous": "AB2C2D10",
"energy": -244.80652691,
"energy_per_atom": -8.160217563666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -224.26652691,
"band_gap": 1.8276,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 3.9989633,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:33.395000Z",
"spacegroup": 43
},
{
"id": "mp-756256",
"created_at": "2022-09-04T14:41:59.170728Z",
"structure_string": "Li4 Cu2 Ni2 O8\n1.0\n-2.885819 2.901589 4.204223\n2.885819 -2.901589 4.204223\n2.885819 2.901589 -4.204223\nLi Cu Ni O\n4 2 2 8\ndirect\n0.500000 0.000000 0.000000 Li\n0.000000 0.500000 0.500000 Li\n0.500000 0.500000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.500000 0.000000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.000000 0.000000 0.500000 Ni\n0.000000 0.500000 0.000000 Ni\n0.770357 0.747178 0.023179 O\n0.227856 0.737480 0.009624 O\n0.224000 0.747178 0.476821 O\n0.227856 0.218232 0.490376 O\n0.772144 0.781768 0.509624 O\n0.776000 0.252822 0.523179 O\n0.772144 0.262520 0.990376 O\n0.229643 0.252822 0.976821 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Li",
"Cu",
"Ni",
"O"
],
"chemical_system": "Cu-Li-Ni-O",
"density": 4.719725029774145,
"density_atomic": 0.11362378779673062,
"volume": 140.8155836929455,
"volume_molar": 5.30007041375299,
"formula_full": "Li4 Cu2 Ni2 O8",
"formula_reduced": "Li2CuNiO4",
"formula_anonymous": "ABC2D4",
"energy": -89.28225577,
"energy_per_atom": -5.580140985625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -78.70425577,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.3875051,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:33.367000Z",
"spacegroup": 74
},
{
"id": "mp-1186660",
"created_at": "2022-09-04T14:40:57.790407Z",
"structure_string": "Pu1 Cd1 Hg2\n1.0\n0.000000 3.658318 3.658318\n3.658318 0.000000 3.658318\n3.658318 3.658318 0.000000\nPu Cd Hg\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Pu\n0.500000 0.500000 0.500000 Cd\n0.250000 0.250000 0.250000 Hg\n0.750000 0.750000 0.750000 Hg\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Pu",
"Cd",
"Hg"
],
"chemical_system": "Cd-Hg-Pu",
"density": 12.847231406343006,
"density_atomic": 0.040849395482273156,
"volume": 97.92066572284587,
"volume_molar": 14.742300807397125,
"formula_full": "Pu1 Cd1 Hg2",
"formula_reduced": "PuCdHg2",
"formula_anonymous": "ABC2",
"energy": -16.4338021,
"energy_per_atom": -4.108450525,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -16.4338021,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.6522576,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:02.108000Z",
"spacegroup": 225
},
{
"id": "mp-769573",
"created_at": "2022-09-04T14:40:57.587165Z",
"structure_string": "Li6 Ti6 V6 O24\n1.0\n-5.186221 -5.936153 -0.033884\n-2.704072 1.573995 7.308676\n-5.384215 6.082116 0.017588\nLi Ti V O\n6 6 6 24\ndirect\n0.754847 0.008031 0.239341 Li\n0.254839 0.008316 0.739085 Li\n0.501293 0.331151 0.169458 Li\n0.001383 0.331158 0.669686 Li\n0.741879 0.659556 0.595476 Li\n0.242050 0.659176 0.095520 Li\n0.858875 0.004118 0.620456 Ti\n0.358618 0.004062 0.119905 Ti\n0.897645 0.345495 0.298802 Ti\n0.397574 0.345489 0.798720 Ti\n0.625571 0.671256 0.204531 Ti\n0.125822 0.671581 0.704499 Ti\n0.128752 0.002211 0.376666 V\n0.611357 0.326076 0.531483 V\n0.872809 0.665265 0.955912 V\n0.628710 0.002124 0.876579 V\n0.111378 0.326233 0.031695 V\n0.372602 0.665066 0.455789 V\n0.799377 0.158997 0.741874 O\n0.299241 0.158997 0.241665 O\n0.044783 0.163123 0.516697 O\n0.544620 0.162997 0.016587 O\n0.050269 0.493084 0.167604 O\n0.550184 0.493030 0.667237 O\n0.795770 0.487244 0.427762 O\n0.295897 0.487202 0.927721 O\n0.789263 0.825181 0.090843 O\n0.289394 0.825359 0.590893 O\n0.555685 0.820951 0.334816 O\n0.055835 0.821258 0.834764 O\n0.709992 0.168707 0.403282 O\n0.209829 0.168835 0.902964 O\n0.947966 0.176478 0.178231 O\n0.447947 0.176482 0.678112 O\n0.708146 0.500308 0.099868 O\n0.208133 0.500502 0.599792 O\n0.450482 0.511198 0.311774 O\n0.950622 0.511439 0.812170 O\n0.448994 0.840337 0.001037 O\n0.949198 0.840408 0.501121 O\n0.709616 0.839973 0.739294 O\n0.209585 0.839923 0.239273 O\n",
"nsites": 42,
"nelements": 4,
"elements": [
"Li",
"Ti",
"V",
"O"
],
"chemical_system": "Li-O-Ti-V",
"density": 3.64505234570908,
"density_atomic": 0.09052120959774775,
"volume": 463.9796594260822,
"volume_molar": 6.652740044858876,
"formula_full": "Li6 Ti6 V6 O24",
"formula_reduced": "LiTiVO4",
"formula_anonymous": "ABCD4",
"energy": -353.14524692,
"energy_per_atom": -8.408220164761904,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -326.45724692,
"band_gap": 1.4748000000000006,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.68e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:25.464000Z",
"spacegroup": 1
},
{
"id": "mp-1245337",
"created_at": "2022-09-04T14:41:04.302515Z",
"structure_string": "Si40 Ni16 N64\n1.0\n10.652337 0.000000 0.000000\n-0.000000 9.822873 0.000000\n0.000000 0.000000 13.601039\nSi Ni N\n40 16 64\ndirect\n0.390112 0.241073 0.833628 Si\n0.890112 0.258927 0.166372 Si\n0.609888 0.741073 0.666372 Si\n0.109888 0.758927 0.333628 Si\n0.609888 0.758927 0.166372 Si\n0.109888 0.741073 0.833628 Si\n0.390112 0.258927 0.333628 Si\n0.890112 0.241073 0.666372 Si\n0.151674 0.239425 0.715906 Si\n0.651674 0.260575 0.284094 Si\n0.848326 0.739425 0.784094 Si\n0.348326 0.760575 0.215906 Si\n0.848326 0.760575 0.284094 Si\n0.348326 0.739425 0.715906 Si\n0.151674 0.260575 0.215906 Si\n0.651674 0.239425 0.784094 Si\n0.254520 0.986797 0.826122 Si\n0.754520 0.513203 0.173878 Si\n0.745480 0.486797 0.673878 Si\n0.245480 0.013203 0.326122 Si\n0.745480 0.013203 0.173878 Si\n0.245480 0.486797 0.826122 Si\n0.254520 0.513203 0.326122 Si\n0.754520 0.986797 0.673878 Si\n0.976676 0.011842 0.799241 Si\n0.476676 0.488158 0.200759 Si\n0.023324 0.511842 0.700759 Si\n0.523324 0.988158 0.299241 Si\n0.023324 0.988158 0.200759 Si\n0.523324 0.511842 0.799241 Si\n0.976676 0.488158 0.299241 Si\n0.476676 0.011842 0.700759 Si\n0.800139 0.136908 0.975521 Si\n0.300139 0.363092 0.024479 Si\n0.199861 0.636908 0.524479 Si\n0.699861 0.863092 0.475521 Si\n0.199861 0.863092 0.024479 Si\n0.699861 0.636908 0.975521 Si\n0.800139 0.363092 0.475521 Si\n0.300139 0.136908 0.524479 Si\n0.051276 0.153265 0.017499 Ni\n0.551276 0.346735 0.982501 Ni\n0.948724 0.653265 0.482501 Ni\n0.448724 0.846735 0.517499 Ni\n0.948724 0.846735 0.982501 Ni\n0.448724 0.653265 0.017499 Ni\n0.051276 0.346735 0.517499 Ni\n0.551276 0.153265 0.482501 Ni\n0.276541 0.112539 0.026895 Ni\n0.776541 0.387461 0.973105 Ni\n0.723459 0.612539 0.473105 Ni\n0.223459 0.887461 0.526895 Ni\n0.723459 0.887461 0.973105 Ni\n0.223459 0.612539 0.026895 Ni\n0.276541 0.387461 0.526895 Ni\n0.776541 0.112539 0.473105 Ni\n0.892985 0.258120 0.037703 N\n0.392985 0.241880 0.962297 N\n0.107015 0.758120 0.462297 N\n0.607015 0.741880 0.537703 N\n0.107015 0.741880 0.962297 N\n0.607015 0.758120 0.037703 N\n0.892985 0.241880 0.537703 N\n0.392985 0.258120 0.462297 N\n0.925555 0.047722 0.920219 N\n0.425555 0.452278 0.079781 N\n0.074445 0.547722 0.579781 N\n0.574445 0.952278 0.420219 N\n0.074445 0.952278 0.079781 N\n0.574445 0.547722 0.920219 N\n0.925555 0.452278 0.420219 N\n0.425555 0.047722 0.579781 N\n0.696798 0.241428 0.907979 N\n0.196798 0.258572 0.092021 N\n0.303202 0.741428 0.592021 N\n0.803202 0.758572 0.407979 N\n0.303202 0.758572 0.092021 N\n0.803202 0.741428 0.907979 N\n0.696798 0.258572 0.407979 N\n0.196798 0.241428 0.592021 N\n0.287477 0.964001 0.947889 N\n0.787477 0.535999 0.052111 N\n0.712523 0.464001 0.552111 N\n0.212523 0.035999 0.447889 N\n0.712523 0.035999 0.052111 N\n0.212523 0.464001 0.947889 N\n0.287477 0.535999 0.447889 N\n0.787477 0.964001 0.552111 N\n0.009290 0.154255 0.725386 N\n0.509290 0.345745 0.274614 N\n0.990710 0.654255 0.774614 N\n0.490710 0.845745 0.225386 N\n0.990710 0.845745 0.274614 N\n0.490710 0.654255 0.725386 N\n0.009290 0.345745 0.225386 N\n0.509290 0.154255 0.774614 N\n0.364036 0.907793 0.752498 N\n0.864036 0.592207 0.247502 N\n0.635964 0.407793 0.747502 N\n0.135964 0.092207 0.252498 N\n0.635964 0.092207 0.247502 N\n0.135964 0.407793 0.752498 N\n0.364036 0.592207 0.252498 N\n0.864036 0.907793 0.747502 N\n0.254675 0.159126 0.794267 N\n0.754675 0.340874 0.205733 N\n0.745325 0.659126 0.705733 N\n0.245325 0.840874 0.294267 N\n0.745325 0.840874 0.205733 N\n0.245325 0.659126 0.794267 N\n0.254675 0.340874 0.294267 N\n0.754675 0.159126 0.705733 N\n0.111356 0.912650 0.800226 N\n0.611356 0.587350 0.199774 N\n0.888644 0.412650 0.699774 N\n0.388644 0.087350 0.300226 N\n0.888644 0.087350 0.199774 N\n0.388644 0.412650 0.800226 N\n0.111356 0.587350 0.300226 N\n0.611356 0.912650 0.699774 N\n",
"nsites": 120,
"nelements": 3,
"elements": [
"Si",
"Ni",
"N"
],
"chemical_system": "N-Ni-Si",
"density": 3.452472385131863,
"density_atomic": 0.08431905558901717,
"volume": 1423.1658450362243,
"volume_molar": 7.142087536360409,
"formula_full": "Si40 Ni16 N64",
"formula_reduced": "Si5(NiN4)2",
"formula_anonymous": "A2B5C8",
"energy": -939.06497116,
"energy_per_atom": -7.825541426333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -915.96097116,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0897962,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:21.652000Z",
"spacegroup": 61
},
{
"id": "mp-1208018",
"created_at": "2022-09-04T14:40:57.638098Z",
"structure_string": "V4 S4 O32\n1.0\n14.013649 0.000000 0.000000\n0.000000 5.879514 0.000000\n0.000000 5.682324 8.019216\nV S O\n4 4 32\ndirect\n0.611031 0.346907 0.770501 V\n0.388969 0.653093 0.229499 V\n0.111031 0.653093 0.729499 V\n0.888969 0.346907 0.270501 V\n0.399755 0.985532 0.822548 S\n0.600245 0.014468 0.177452 S\n0.899755 0.014468 0.677452 S\n0.100245 0.985532 0.322548 S\n0.128251 0.713537 0.893806 O\n0.871749 0.286463 0.106194 O\n0.628251 0.286463 0.606194 O\n0.371749 0.713537 0.393806 O\n0.627709 0.939040 0.865659 O\n0.372291 0.060960 0.134341 O\n0.127709 0.060960 0.634341 O\n0.872291 0.939040 0.365659 O\n0.407009 0.867638 0.724704 O\n0.592991 0.132362 0.275296 O\n0.907009 0.132362 0.775296 O\n0.092991 0.867638 0.224704 O\n0.728685 0.412640 0.765184 O\n0.271315 0.587360 0.234816 O\n0.228685 0.587360 0.734816 O\n0.771315 0.412640 0.265184 O\n0.072112 0.308010 0.846900 O\n0.927888 0.691990 0.153100 O\n0.572112 0.691990 0.653100 O\n0.427888 0.308010 0.346900 O\n0.299075 0.071850 0.804367 O\n0.700925 0.928150 0.195633 O\n0.799075 0.928150 0.695633 O\n0.200925 0.071850 0.304367 O\n0.463834 0.229262 0.756069 O\n0.536166 0.770738 0.243931 O\n0.963834 0.770738 0.743931 O\n0.036166 0.229262 0.256069 O\n0.425205 0.766036 0.001450 O\n0.574795 0.233964 0.998550 O\n0.925205 0.233964 0.498550 O\n0.074795 0.766036 0.501450 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"V",
"S",
"O"
],
"chemical_system": "O-S-V",
"density": 2.121145535808482,
"density_atomic": 0.06053902406235905,
"volume": 660.7308363411582,
"volume_molar": 9.947535252297445,
"formula_full": "V4 S4 O32",
"formula_reduced": "VSO8",
"formula_anonymous": "ABC8",
"energy": -252.79391678,
"energy_per_atom": -6.3198479195,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -224.00991678,
"band_gap": 0.1301999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 19.9922276,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:59.382000Z",
"spacegroup": 14
},
{
"id": "mp-1290930",
"created_at": "2022-09-04T14:41:09.030887Z",
"structure_string": "Li8 Cr6 Ni2 O16\n1.0\n-5.135601 -1.520755 2.515534\n5.143237 -1.529916 2.512276\n1.763873 6.670203 7.566756\nLi Cr Ni O\n8 6 2 16\ndirect\n0.748708 0.496844 0.751252 Li\n0.251323 0.503120 0.248758 Li\n0.000103 0.499915 0.000040 Li\n0.499908 0.499953 0.500021 Li\n0.255594 0.005381 0.745197 Li\n0.744181 0.994399 0.254920 Li\n0.500124 0.999780 0.000063 Li\n0.999872 0.000041 0.500017 Li\n0.999917 0.499990 0.500046 Cr\n0.254522 0.502236 0.750713 Cr\n0.745514 0.497861 0.249243 Cr\n0.751518 0.003641 0.748725 Cr\n0.248565 0.996757 0.251229 Cr\n0.500373 0.500070 0.999862 Cr\n0.499599 0.999887 0.499981 Ni\n0.000394 0.000309 0.999929 Ni\n0.118543 0.259903 0.629139 O\n0.613092 0.257805 0.126331 O\n0.386980 0.741997 0.873678 O\n0.881267 0.740153 0.370829 O\n0.378359 0.271696 0.880852 O\n0.855482 0.254793 0.380374 O\n0.620564 0.761176 0.631072 O\n0.111665 0.754765 0.131290 O\n0.846496 0.744088 0.879507 O\n0.358721 0.753511 0.374006 O\n0.622055 0.728385 0.118978 O\n0.144062 0.745018 0.619789 O\n0.379239 0.238859 0.368916 O\n0.888465 0.245180 0.868747 O\n0.153859 0.256143 0.120429 O\n0.640933 0.246351 0.626067 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Cr",
"Ni",
"O"
],
"chemical_system": "Cr-Li-Ni-O",
"density": 4.22706762266222,
"density_atomic": 0.10994896615144818,
"volume": 291.0441191045116,
"volume_molar": 5.4772145394299185,
"formula_full": "Li8 Cr6 Ni2 O16",
"formula_reduced": "Li4Cr3NiO8",
"formula_anonymous": "AB3C4D8",
"energy": -233.82936535,
"energy_per_atom": -7.3071676671875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -205.76136535,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:11.575000Z",
"spacegroup": 12
},
{
"id": "mp-1228686",
"created_at": "2022-09-04T14:41:09.032745Z",
"structure_string": "Ba2 Fe8 Ni3 Sb2 O22\n1.0\n3.011337 -5.215788 0.000000\n3.011337 5.215788 0.000000\n0.000000 0.000000 14.426838\nBa Fe Ni Sb O\n2 8 3 2 22\ndirect\n0.666667 0.333333 0.575366 Ba\n0.333333 0.666667 0.424634 Ba\n0.835060 0.670120 0.828383 Fe\n0.835060 0.164940 0.828383 Fe\n0.329880 0.164940 0.828383 Fe\n0.164940 0.329880 0.171617 Fe\n0.164940 0.835060 0.171617 Fe\n0.670120 0.835060 0.171617 Fe\n0.666667 0.333333 0.046356 Fe\n0.333333 0.666667 0.953644 Fe\n0.000000 0.000000 0.622203 Ni\n0.000000 0.000000 0.377797 Ni\n0.000000 0.000000 0.000000 Ni\n0.666667 0.333333 0.324128 Sb\n0.333333 0.666667 0.675872 Sb\n0.844482 0.688964 0.086579 O\n0.844482 0.155518 0.086579 O\n0.311036 0.155518 0.086579 O\n0.155518 0.311036 0.913421 O\n0.155518 0.844482 0.913421 O\n0.688964 0.844482 0.913421 O\n0.820514 0.641028 0.407065 O\n0.820514 0.179486 0.407065 O\n0.358972 0.179486 0.407065 O\n0.179486 0.358972 0.592935 O\n0.179486 0.820514 0.592935 O\n0.641028 0.820514 0.592935 O\n0.000000 0.000000 0.760788 O\n0.000000 0.000000 0.239212 O\n0.666667 0.333333 0.908966 O\n0.333333 0.666667 0.091034 O\n0.503664 0.007327 0.755104 O\n0.503664 0.496336 0.755104 O\n0.992673 0.496336 0.755104 O\n0.496336 0.992673 0.244896 O\n0.496336 0.503664 0.244896 O\n0.007327 0.503664 0.244896 O\n",
"nsites": 37,
"nelements": 5,
"elements": [
"Ba",
"Fe",
"Ni",
"Sb",
"O"
],
"chemical_system": "Ba-Fe-Ni-O-Sb",
"density": 5.470521814412831,
"density_atomic": 0.08164343755375188,
"volume": 453.19012903688895,
"volume_molar": 7.376147967845158,
"formula_full": "Ba2 Fe8 Ni3 Sb2 O22",
"formula_reduced": "Ba2Fe8Ni3(SbO11)2",
"formula_anonymous": "A2B2C3D8E22",
"energy": -273.21716709,
"energy_per_atom": -7.384247759189188,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -232.43216709,
"band_gap": 0.6247999999999996,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 45.9997682,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:14.102000Z",
"spacegroup": 164
},
{
"id": "mp-1219010",
"created_at": "2022-09-04T14:40:57.667870Z",
"structure_string": "Sm1 U1 Al4\n1.0\n0.000000 3.934267 3.934267\n3.934267 0.000000 3.934267\n3.934267 3.934267 0.000000\nSm U Al\n1 1 4\ndirect\n0.750000 0.750000 0.750000 Sm\n0.000000 0.000000 0.000000 U\n0.374408 0.374408 0.374408 Al\n0.374408 0.876776 0.374408 Al\n0.876776 0.374408 0.374408 Al\n0.374408 0.374408 0.876776 Al\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Sm",
"U",
"Al"
],
"chemical_system": "Al-Sm-U",
"density": 6.766826927774748,
"density_atomic": 0.04926401053850481,
"volume": 121.79276381305564,
"volume_molar": 12.224219453860924,
"formula_full": "Sm1 U1 Al4",
"formula_reduced": "SmUAl4",
"formula_anonymous": "ABC4",
"energy": -32.39982321,
"energy_per_atom": -5.3999705350000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -32.39982321,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.5663647,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:21.943000Z",
"spacegroup": 216
},
{
"id": "mp-1177113",
"created_at": "2022-09-04T14:40:57.671142Z",
"structure_string": "Li5 Mg11 W12 O48\n1.0\n10.592189 0.000000 0.000000\n0.000000 5.246105 0.000000\n0.000000 0.024659 18.059987\nLi Mg W O\n5 11 12 48\ndirect\n0.000000 0.243836 0.297708 Li\n0.500000 0.253675 0.801444 Li\n0.000000 0.748234 0.197685 Li\n0.500000 0.755990 0.702815 Li\n0.000000 0.902089 0.754112 Li\n0.500000 0.095840 0.248185 Mg\n0.325377 0.259897 0.972095 Mg\n0.674623 0.259897 0.972095 Mg\n0.820219 0.247898 0.472690 Mg\n0.179781 0.247898 0.472690 Mg\n0.000000 0.397253 0.753748 Mg\n0.500000 0.595896 0.248621 Mg\n0.332065 0.753553 0.527816 Mg\n0.667935 0.753553 0.527816 Mg\n0.828305 0.739933 0.025084 Mg\n0.171695 0.739933 0.025084 Mg\n0.000000 0.203100 0.941287 W\n0.277031 0.224766 0.655497 W\n0.722969 0.224766 0.655497 W\n0.775526 0.278886 0.154276 W\n0.224474 0.278886 0.154276 W\n0.500000 0.291391 0.439843 W\n0.000000 0.712158 0.557787 W\n0.725295 0.723081 0.844364 W\n0.274705 0.723081 0.844364 W\n0.775790 0.782571 0.345613 W\n0.224210 0.782571 0.345613 W\n0.500000 0.793897 0.059240 W\n0.864576 0.062115 0.375118 O\n0.135424 0.062115 0.375118 O\n0.500000 0.062690 0.989023 O\n0.872419 0.085134 0.213575 O\n0.127581 0.085134 0.213575 O\n0.260735 0.077443 0.074156 O\n0.739265 0.077443 0.074156 O\n0.357915 0.079846 0.463475 O\n0.642085 0.079846 0.463475 O\n0.869286 0.155664 0.703120 O\n0.130714 0.155664 0.703120 O\n0.000000 0.159790 0.839753 O\n0.500000 0.340142 0.337334 O\n0.370098 0.348663 0.205856 O\n0.629902 0.348663 0.205856 O\n0.142113 0.415930 0.964654 O\n0.857887 0.415930 0.964654 O\n0.760655 0.422864 0.572623 O\n0.239345 0.422864 0.572623 O\n0.375039 0.420379 0.712490 O\n0.624961 0.420379 0.712490 O\n0.000000 0.431308 0.495164 O\n0.364349 0.443592 0.873270 O\n0.635651 0.443592 0.873270 O\n0.864297 0.559981 0.127393 O\n0.135703 0.559981 0.127393 O\n0.500000 0.560001 0.510246 O\n0.873638 0.586482 0.288805 O\n0.126362 0.586482 0.288805 O\n0.259587 0.580876 0.427051 O\n0.740413 0.580876 0.427051 O\n0.357518 0.583316 0.037765 O\n0.642482 0.583316 0.037765 O\n0.867999 0.644164 0.793593 O\n0.132001 0.644164 0.793593 O\n0.000000 0.634589 0.654459 O\n0.500000 0.842008 0.163017 O\n0.370801 0.848755 0.295491 O\n0.629199 0.848755 0.295491 O\n0.864310 0.913852 0.535722 O\n0.135690 0.913852 0.535722 O\n0.761881 0.923053 0.925965 O\n0.238119 0.923053 0.925965 O\n0.371978 0.919125 0.785710 O\n0.628022 0.919125 0.785710 O\n0.000000 0.932406 0.012284 O\n0.361622 0.940038 0.624859 O\n0.638378 0.940038 0.624859 O\n",
"nsites": 76,
"nelements": 4,
"elements": [
"Li",
"Mg",
"W",
"O"
],
"chemical_system": "Li-Mg-O-W",
"density": 5.420852600512164,
"density_atomic": 0.07573095941368262,
"volume": 1003.5525838890769,
"volume_molar": 7.952019631897011,
"formula_full": "Li5 Mg11 W12 O48",
"formula_reduced": "Li5Mg11(WO4)12",
"formula_anonymous": "A5B11C12D48",
"energy": -606.82443185,
"energy_per_atom": -7.984531998026315,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -520.59243185,
"band_gap": 1.8046,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.0001257,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:22.098000Z",
"spacegroup": 6
},
{
"id": "mp-1096082",
"created_at": "2022-09-04T14:40:57.794248Z",
"structure_string": "Li2 Hg1 Pb1\n1.0\n-5.612952 5.769522 8.125930\n5.612952 -5.769522 8.125930\n5.612952 5.769522 -8.125930\nLi Hg Pb\n2 1 1\ndirect\n0.000000 0.255138 0.255138 Li\n0.000000 0.744862 0.744862 Li\n0.000000 0.000000 0.000000 Hg\n0.000000 0.500000 0.500000 Pb\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Li",
"Hg",
"Pb"
],
"chemical_system": "Hg-Li-Pb",
"density": 0.6652113200672354,
"density_atomic": 0.003800106439104034,
"volume": 1052.6020952568622,
"volume_molar": 158.47294954769384,
"formula_full": "Li2 Hg1 Pb1",
"formula_reduced": "Li2HgPb",
"formula_anonymous": "ABC2",
"energy": -4.6086178,
"energy_per_atom": -1.15215445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -4.6086178,
"band_gap": 0.0074,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 2.0000497,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:01.311000Z",
"spacegroup": 71
}
]
}