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_stable&page=12162",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_stable&page=12160",
"results": [
{
"id": "mp-1190874",
"created_at": "2022-09-04T14:44:09.330992Z",
"structure_string": "Fe2 Bi4 P2 O16\n1.0\n-4.968367 -3.448400 2.521363\n4.968367 -3.448400 -2.521363\n4.914069 3.448400 7.350302\nFe Bi P O\n2 4 2 16\ndirect\n0.500000 0.500000 0.000000 Fe\n0.000000 0.500000 0.500000 Fe\n0.396527 0.266913 0.595817 Bi\n0.171096 0.800710 0.904183 Bi\n0.603472 0.733087 0.404183 Bi\n0.828904 0.199290 0.095817 Bi\n0.925657 0.175657 0.750000 P\n0.074343 0.824343 0.250000 P\n0.677062 0.155782 0.732766 O\n0.923016 0.944296 0.767234 O\n0.322938 0.844218 0.267234 O\n0.076984 0.055704 0.232766 O\n0.877590 0.615397 0.105442 O\n0.009956 0.772149 0.394558 O\n0.122410 0.384603 0.894558 O\n0.990044 0.227851 0.605442 O\n0.299900 0.522805 0.483563 O\n0.539241 0.816337 0.016437 O\n0.700100 0.477195 0.516437 O\n0.460759 0.183663 0.983563 O\n0.552506 0.507734 0.817396 O\n0.190338 0.735111 0.682604 O\n0.447494 0.492266 0.182604 O\n0.809662 0.264889 0.317396 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Fe",
"Bi",
"P",
"O"
],
"chemical_system": "Bi-Fe-O-P",
"density": 6.230035165768001,
"density_atomic": 0.07114976950544745,
"volume": 337.3166233259896,
"volume_molar": 8.46403410982087,
"formula_full": "Fe2 Bi4 P2 O16",
"formula_reduced": "FeBi2PO8",
"formula_anonymous": "ABC2D8",
"energy": -164.85298913,
"energy_per_atom": -6.868874547083333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -149.34898913,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0027001,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:27.894000Z",
"spacegroup": 15
},
{
"id": "mp-559330",
"created_at": "2022-09-04T14:44:09.318055Z",
"structure_string": "Sr8 B28 O50\n1.0\n3.926273 -8.241150 0.000000\n3.926273 8.241150 0.000000\n0.000000 0.000000 14.791886\nSr B O\n8 28 50\ndirect\n0.569924 0.430076 0.242299 Sr\n0.195242 0.804758 0.921482 Sr\n0.176245 0.823755 0.334074 Sr\n0.055749 0.944251 0.655529 Sr\n0.430076 0.569924 0.742299 Sr\n0.804758 0.195242 0.421482 Sr\n0.823755 0.176245 0.834074 Sr\n0.944251 0.055749 0.155529 Sr\n0.550479 0.985748 0.054278 B\n0.328135 0.021829 0.132162 B\n0.176471 0.165798 0.867157 B\n0.449521 0.014252 0.554278 B\n0.563500 0.771931 0.956185 B\n0.777600 0.718412 0.026754 B\n0.823529 0.834202 0.367157 B\n0.933665 0.403310 0.219449 B\n0.281588 0.222400 0.026754 B\n0.771931 0.563500 0.456185 B\n0.978171 0.671865 0.132162 B\n0.596690 0.066335 0.219449 B\n0.228069 0.436500 0.956185 B\n0.718412 0.777600 0.526754 B\n0.546840 0.782866 0.290452 B\n0.217134 0.453160 0.290452 B\n0.671865 0.978171 0.632162 B\n0.014252 0.449521 0.054278 B\n0.403310 0.933665 0.719449 B\n0.066335 0.596690 0.719449 B\n0.165798 0.176471 0.367157 B\n0.222400 0.281588 0.526754 B\n0.834202 0.823529 0.867157 B\n0.985748 0.550479 0.554278 B\n0.782866 0.546840 0.790452 B\n0.453160 0.217134 0.790452 B\n0.436500 0.228069 0.456185 B\n0.021829 0.328135 0.632162 B\n0.849469 0.731244 0.784742 O\n0.853642 0.146358 0.664889 O\n0.775099 0.224901 0.260364 O\n0.350621 0.223243 0.370656 O\n0.500363 0.898561 0.286270 O\n0.363709 0.992687 0.635212 O\n0.101439 0.499637 0.286270 O\n0.260882 0.357599 0.033661 O\n0.007313 0.636291 0.635212 O\n0.974527 0.025473 0.856441 O\n0.599264 0.012821 0.552231 O\n0.689429 0.829160 0.608773 O\n0.532601 0.894703 0.706172 O\n0.035208 0.387934 0.972995 O\n0.642401 0.739118 0.033661 O\n0.739118 0.642401 0.533661 O\n0.150531 0.268756 0.284742 O\n0.987179 0.400736 0.552231 O\n0.400736 0.987179 0.052231 O\n0.587807 0.412193 0.799490 O\n0.105297 0.467399 0.706172 O\n0.829160 0.689429 0.108773 O\n0.129626 0.252311 0.446554 O\n0.358821 0.641179 0.951028 O\n0.898561 0.500363 0.786270 O\n0.025473 0.974527 0.356441 O\n0.223243 0.350621 0.870656 O\n0.412193 0.587807 0.299490 O\n0.894703 0.532601 0.206172 O\n0.731244 0.849469 0.284742 O\n0.467399 0.105297 0.206172 O\n0.268756 0.150531 0.784742 O\n0.649379 0.776757 0.870656 O\n0.146358 0.853642 0.164889 O\n0.636291 0.007313 0.135212 O\n0.012821 0.599264 0.052231 O\n0.612066 0.964792 0.972995 O\n0.357599 0.260882 0.533661 O\n0.992687 0.363709 0.135212 O\n0.310571 0.170840 0.108773 O\n0.252311 0.129626 0.946554 O\n0.387934 0.035208 0.472995 O\n0.964792 0.612066 0.472995 O\n0.870374 0.747689 0.946554 O\n0.170840 0.310571 0.608773 O\n0.641179 0.358821 0.451028 O\n0.747689 0.870374 0.446554 O\n0.224901 0.775099 0.760364 O\n0.776757 0.649379 0.370656 O\n0.499637 0.101439 0.786270 O\n",
"nsites": 86,
"nelements": 3,
"elements": [
"Sr",
"B",
"O"
],
"chemical_system": "B-O-Sr",
"density": 3.128791441209384,
"density_atomic": 0.08984141677972805,
"volume": 957.2422506520975,
"volume_molar": 6.703078575402479,
"formula_full": "Sr8 B28 O50",
"formula_reduced": "Sr4B14O25",
"formula_anonymous": "A4B14C25",
"energy": -709.8868498,
"energy_per_atom": -8.254498253488373,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -675.5368498,
"band_gap": 5.206200000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001891,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:33.057000Z",
"spacegroup": 36
},
{
"id": "mp-19996",
"created_at": "2022-09-04T14:44:09.345028Z",
"structure_string": "Ba2 Gd1 Nb1 O6\n1.0\n0.000000 4.302511 4.302511\n4.302511 0.000000 4.302511\n4.302511 4.302511 0.000000\nBa Gd Nb O\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Ba\n0.500000 0.500000 0.500000 Gd\n0.000000 0.000000 0.000000 Nb\n0.764709 0.235291 0.764709 O\n0.235291 0.235291 0.764709 O\n0.764709 0.764709 0.235291 O\n0.764709 0.235291 0.235291 O\n0.235291 0.764709 0.235291 O\n0.235291 0.764709 0.764709 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Ba",
"Gd",
"Nb",
"O"
],
"chemical_system": "Ba-Gd-Nb-O",
"density": 6.471568986871402,
"density_atomic": 0.06277750283342315,
"volume": 159.29273304378611,
"volume_molar": 9.592832604347834,
"formula_full": "Ba2 Gd1 Nb1 O6",
"formula_reduced": "Ba2GdNbO6",
"formula_anonymous": "ABC2D6",
"energy": -91.89213558,
"energy_per_atom": -9.189213558,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -87.77013558,
"band_gap": 2.6644,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 6.9999998,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:32.141000Z",
"spacegroup": 225
},
{
"id": "mp-9028",
"created_at": "2022-09-04T14:44:09.345865Z",
"structure_string": "Pr6 B6 N12\n1.0\n4.246081 -6.117389 0.000000\n4.246081 6.117389 0.000000\n-4.567326 0.000000 5.881427\nPr B N\n6 6 12\ndirect\n0.250000 0.704383 0.795617 Pr\n0.795617 0.250000 0.704383 Pr\n0.704383 0.795617 0.250000 Pr\n0.750000 0.295617 0.204383 Pr\n0.204383 0.750000 0.295617 Pr\n0.295617 0.204383 0.750000 Pr\n0.750000 0.630965 0.869035 B\n0.250000 0.369035 0.130965 B\n0.130965 0.250000 0.369035 B\n0.369035 0.130965 0.250000 B\n0.869035 0.750000 0.630965 B\n0.630965 0.869035 0.750000 B\n0.509532 0.990468 0.750000 N\n0.990468 0.750000 0.509532 N\n0.250000 0.490468 0.009532 N\n0.750000 0.509532 0.990468 N\n0.490468 0.009532 0.250000 N\n0.009532 0.250000 0.490468 N\n0.871654 0.628346 0.750000 N\n0.628346 0.750000 0.871654 N\n0.750000 0.871654 0.628346 N\n0.128346 0.371654 0.250000 N\n0.371654 0.250000 0.128346 N\n0.250000 0.128346 0.371654 N\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Pr",
"B",
"N"
],
"chemical_system": "B-N-Pr",
"density": 5.8608255764013295,
"density_atomic": 0.0785496334195132,
"volume": 305.53929986944985,
"volume_molar": 7.66666946469032,
"formula_full": "Pr6 B6 N12",
"formula_reduced": "PrBN2",
"formula_anonymous": "ABC2",
"energy": -204.57688868,
"energy_per_atom": -8.524037028333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -200.24488868,
"band_gap": 2.1062000000000003,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0003891,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:25.300000Z",
"spacegroup": 167
},
{
"id": "mp-769334",
"created_at": "2022-09-04T14:44:09.396756Z",
"structure_string": "Eu4 Se4 O16\n1.0\n7.365571 0.000000 0.000000\n0.000000 6.922406 0.000000\n0.000000 5.226660 6.939432\nEu Se O\n4 4 16\ndirect\n0.847689 0.816496 0.780730 Eu\n0.347689 0.183504 0.719270 Eu\n0.652311 0.816496 0.280730 Eu\n0.152311 0.183504 0.219270 Eu\n0.837361 0.313699 0.803049 Se\n0.337361 0.686301 0.696951 Se\n0.662639 0.313699 0.303049 Se\n0.162639 0.686301 0.196951 Se\n0.893151 0.342694 0.977831 O\n0.655590 0.120472 0.887626 O\n0.290972 0.397622 0.885108 O\n0.500167 0.819950 0.742600 O\n0.790972 0.602378 0.614892 O\n0.000167 0.180050 0.757400 O\n0.155590 0.879528 0.612374 O\n0.393151 0.657306 0.522169 O\n0.606849 0.342694 0.477831 O\n0.844410 0.120472 0.387626 O\n0.999833 0.819950 0.242600 O\n0.209028 0.397622 0.385108 O\n0.499833 0.180050 0.257400 O\n0.709028 0.602378 0.114892 O\n0.344410 0.879528 0.112374 O\n0.106849 0.657306 0.022169 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Eu",
"Se",
"O"
],
"chemical_system": "Eu-O-Se",
"density": 5.536410177804546,
"density_atomic": 0.06783031437648018,
"volume": 353.82410092915444,
"volume_molar": 8.878243916982562,
"formula_full": "Eu4 Se4 O16",
"formula_reduced": "EuSeO4",
"formula_anonymous": "ABC4",
"energy": -184.82596642,
"energy_per_atom": -7.701081934166666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -173.83396642,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 27.8947244,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:33.512000Z",
"spacegroup": 14
},
{
"id": "mp-1047016",
"created_at": "2022-09-04T14:44:09.397947Z",
"structure_string": "Zn2 Ag4 O8\n1.0\n-2.942731 2.942731 5.698853\n2.942731 -2.942731 5.698853\n2.942731 2.942731 -5.698853\nZn Ag O\n2 4 8\ndirect\n0.500000 0.500000 0.000000 Zn\n0.250000 0.750000 0.500000 Zn\n0.875000 0.125000 0.250000 Ag\n0.375000 0.125000 0.250000 Ag\n0.875000 0.625000 0.750000 Ag\n0.875000 0.125000 0.750000 Ag\n0.622344 0.862392 0.759951 O\n0.137608 0.897559 0.759951 O\n0.137608 0.377656 0.240049 O\n0.127656 0.387608 0.740049 O\n0.647559 0.387608 0.259951 O\n0.612392 0.352441 0.740049 O\n0.102441 0.862392 0.240049 O\n0.612392 0.872344 0.259951 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Zn",
"Ag",
"O"
],
"chemical_system": "Ag-O-Zn",
"density": 5.8067026631717065,
"density_atomic": 0.07092175289900114,
"volume": 197.40064828822324,
"volume_molar": 8.491246357906666,
"formula_full": "Zn2 Ag4 O8",
"formula_reduced": "Zn(AgO2)2",
"formula_anonymous": "AB2C4",
"energy": -63.420799820000006,
"energy_per_atom": -4.53005713,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -57.92479982,
"band_gap": 0.2651,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 9.78e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:33.456000Z",
"spacegroup": 141
},
{
"id": "mp-567322",
"created_at": "2022-09-04T14:44:09.404576Z",
"structure_string": "K4 Sm8 Sb12 Se32\n1.0\n4.139610 0.000000 0.000000\n0.000000 17.135088 0.000000\n0.000000 0.000000 22.318659\nK Sm Sb Se\n4 8 12 32\ndirect\n0.750000 0.797736 0.744070 K\n0.250000 0.202264 0.255930 K\n0.750000 0.297736 0.755930 K\n0.250000 0.702264 0.244070 K\n0.750000 0.463285 0.589790 Sm\n0.750000 0.963285 0.910210 Sm\n0.250000 0.791156 0.044545 Sm\n0.250000 0.036715 0.089790 Sm\n0.250000 0.291156 0.455455 Sm\n0.750000 0.208844 0.955455 Sm\n0.750000 0.708844 0.544545 Sm\n0.250000 0.536715 0.410210 Sm\n0.250000 0.922827 0.586891 Sb\n0.250000 0.535877 0.742183 Sb\n0.250000 0.855351 0.400526 Sb\n0.750000 0.144649 0.599474 Sb\n0.250000 0.355351 0.099474 Sb\n0.250000 0.035877 0.757817 Sb\n0.750000 0.964123 0.242183 Sb\n0.750000 0.077173 0.413109 Sb\n0.750000 0.644649 0.900526 Sb\n0.750000 0.577173 0.086891 Sb\n0.750000 0.464123 0.257817 Sb\n0.250000 0.422827 0.913109 Sb\n0.250000 0.396926 0.324067 Se\n0.250000 0.711650 0.447331 Se\n0.250000 0.118085 0.497474 Se\n0.250000 0.178976 0.676309 Se\n0.250000 0.618085 0.002526 Se\n0.750000 0.788350 0.947331 Se\n0.250000 0.028140 0.329676 Se\n0.750000 0.722198 0.125695 Se\n0.750000 0.381915 0.997474 Se\n0.750000 0.821024 0.323691 Se\n0.750000 0.103074 0.824067 Se\n0.750000 0.425638 0.458063 Se\n0.250000 0.906653 0.830686 Se\n0.750000 0.321024 0.176309 Se\n0.250000 0.528140 0.170324 Se\n0.750000 0.603074 0.675933 Se\n0.250000 0.406653 0.669314 Se\n0.250000 0.277802 0.874305 Se\n0.750000 0.471860 0.829676 Se\n0.250000 0.574362 0.541937 Se\n0.750000 0.093347 0.169314 Se\n0.250000 0.211650 0.052669 Se\n0.250000 0.678976 0.823691 Se\n0.250000 0.896926 0.175933 Se\n0.750000 0.222198 0.374305 Se\n0.750000 0.881915 0.502526 Se\n0.750000 0.593347 0.330686 Se\n0.750000 0.971860 0.670324 Se\n0.250000 0.777802 0.625695 Se\n0.250000 0.074362 0.958063 Se\n0.750000 0.925638 0.041937 Se\n0.750000 0.288350 0.552669 Se\n",
"nsites": 56,
"nelements": 4,
"elements": [
"K",
"Sm",
"Sb",
"Se"
],
"chemical_system": "K-Sb-Se-Sm",
"density": 5.6086018702103715,
"density_atomic": 0.03537318485588045,
"volume": 1583.1201015164045,
"volume_molar": 17.024593020209426,
"formula_full": "K4 Sm8 Sb12 Se32",
"formula_reduced": "KSm2Sb3Se8",
"formula_anonymous": "AB2C3D8",
"energy": -272.96172062,
"energy_per_atom": -4.874316439642857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -257.85772062,
"band_gap": 0.5093999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0100406,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:39.807000Z",
"spacegroup": 62
},
{
"id": "mp-18055",
"created_at": "2022-09-04T14:44:09.427853Z",
"structure_string": "La4 Ge10 Rh6\n1.0\n-3.055578 5.133090 6.135085\n3.055578 -5.133090 6.135085\n3.055578 5.133090 -6.135085\nLa Ge Rh\n4 10 6\ndirect\n0.364631 0.132614 0.232017 La\n0.635369 0.867386 0.767983 La\n0.099403 0.367386 0.732017 La\n0.900597 0.632614 0.267983 La\n0.000000 0.250000 0.250000 Ge\n0.000000 0.750000 0.750000 Ge\n0.724911 0.974911 0.250000 Ge\n0.275089 0.525089 0.250000 Ge\n0.275089 0.025089 0.750000 Ge\n0.724911 0.474911 0.750000 Ge\n0.556880 0.399600 0.157280 Ge\n0.242320 0.899600 0.342720 Ge\n0.757680 0.100400 0.657280 Ge\n0.443120 0.600400 0.842720 Ge\n0.968332 0.860127 0.108205 Rh\n0.500000 0.750000 0.250000 Rh\n0.751921 0.360127 0.391795 Rh\n0.248079 0.639873 0.608205 Rh\n0.031668 0.139873 0.891795 Rh\n0.500000 0.250000 0.750000 Rh\n",
"nsites": 20,
"nelements": 3,
"elements": [
"La",
"Ge",
"Rh"
],
"chemical_system": "Ge-La-Rh",
"density": 8.194552656881957,
"density_atomic": 0.05196096006453072,
"volume": 384.90435848686866,
"volume_molar": 11.589741129727118,
"formula_full": "La4 Ge10 Rh6",
"formula_reduced": "La2Ge5Rh3",
"formula_anonymous": "A2B3C5",
"energy": -127.06224311,
"energy_per_atom": -6.3531121555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -127.06224311,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0075906,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:33.330000Z",
"spacegroup": 72
},
{
"id": "mp-21191",
"created_at": "2022-09-04T14:44:09.639200Z",
"structure_string": "U4 Si4 Pd4\n1.0\n4.186527 0.000000 0.000000\n0.000000 7.066190 0.000000\n0.000000 0.000000 7.516240\nU Si Pd\n4 4 4\ndirect\n0.250000 0.505986 0.673478 U\n0.750000 0.494014 0.326522 U\n0.250000 0.005986 0.826522 U\n0.750000 0.994014 0.173478 U\n0.250000 0.289726 0.113374 Si\n0.750000 0.710274 0.886626 Si\n0.250000 0.789726 0.386626 Si\n0.750000 0.210274 0.613374 Si\n0.750000 0.839486 0.569693 Pd\n0.250000 0.160514 0.430307 Pd\n0.750000 0.339486 0.930307 Pd\n0.250000 0.660514 0.069693 Pd\n",
"nsites": 12,
"nelements": 3,
"elements": [
"U",
"Si",
"Pd"
],
"chemical_system": "Pd-Si-U",
"density": 11.128474526856703,
"density_atomic": 0.05396863076457703,
"volume": 222.35138876038238,
"volume_molar": 11.15859467747087,
"formula_full": "U4 Si4 Pd4",
"formula_reduced": "USiPd",
"formula_anonymous": "ABC",
"energy": -93.4957608,
"energy_per_atom": -7.7913134,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -93.4957608,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9919076,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:30.307000Z",
"spacegroup": 62
},
{
"id": "mp-1198622",
"created_at": "2022-09-04T14:44:09.340575Z",
"structure_string": "Li28 La12 Hf8 O48\n1.0\n-6.603212 6.603212 6.332240\n6.603212 -6.603212 6.332240\n6.603212 6.603212 -6.332240\nLi La Hf O\n28 12 8 48\ndirect\n0.500000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 Li\n0.250000 0.750000 0.500000 Li\n0.750000 0.250000 0.500000 Li\n0.928408 0.928408 0.356816 Li\n0.071592 0.428408 0.000000 Li\n0.678408 0.178408 0.856816 Li\n0.821592 0.678408 0.500000 Li\n0.321592 0.821592 0.143184 Li\n0.178408 0.321592 0.500000 Li\n0.571592 0.571592 0.643184 Li\n0.428408 0.071592 0.000000 Li\n0.906158 0.149863 0.916568 Li\n0.733295 0.649863 0.243704 Li\n0.899863 0.156158 0.416568 Li\n0.239591 0.656158 0.256296 Li\n0.343842 0.600137 0.583432 Li\n0.516705 0.100137 0.256296 Li\n0.350137 0.593842 0.083432 Li\n0.010409 0.093842 0.243704 Li\n0.406158 0.489591 0.756296 Li\n0.233295 0.989591 0.083432 Li\n0.399863 0.983295 0.743704 Li\n0.739591 0.483295 0.583432 Li\n0.843842 0.260409 0.743704 Li\n0.016705 0.760409 0.416568 Li\n0.850137 0.766705 0.756296 Li\n0.510409 0.266705 0.916568 Li\n0.750000 0.750000 0.000000 La\n0.250000 0.250000 0.000000 La\n0.500000 0.000000 0.500000 La\n0.000000 0.500000 0.500000 La\n0.375000 0.753571 0.878571 La\n0.375000 0.253571 0.378571 La\n0.503571 0.625000 0.378571 La\n0.746429 0.125000 0.121429 La\n0.875000 0.996429 0.621429 La\n0.875000 0.496429 0.121429 La\n0.003571 0.625000 0.878571 La\n0.246429 0.125000 0.621429 La\n0.625000 0.875000 0.750000 Hf\n0.625000 0.375000 0.250000 Hf\n0.625000 0.875000 0.250000 Hf\n0.125000 0.375000 0.250000 Hf\n0.125000 0.375000 0.750000 Hf\n0.125000 0.875000 0.250000 Hf\n0.125000 0.875000 0.750000 Hf\n0.625000 0.375000 0.750000 Hf\n0.527328 0.689007 0.771125 O\n0.417882 0.189007 0.161680 O\n0.439007 0.777328 0.271125 O\n0.006203 0.277328 0.338320 O\n0.722672 0.060993 0.728875 O\n0.832118 0.560993 0.338320 O\n0.810993 0.972672 0.228875 O\n0.243797 0.472672 0.161680 O\n0.027328 0.256203 0.838320 O\n0.917882 0.756203 0.228875 O\n0.939007 0.667882 0.661680 O\n0.506203 0.167882 0.728875 O\n0.222672 0.493797 0.661680 O\n0.332118 0.993797 0.271125 O\n0.310993 0.082118 0.838320 O\n0.743797 0.582118 0.771125 O\n0.944949 0.394630 0.657776 O\n0.236853 0.894630 0.449680 O\n0.144630 0.194949 0.157776 O\n0.537173 0.694949 0.050320 O\n0.305051 0.355370 0.842224 O\n0.013147 0.855370 0.050320 O\n0.105370 0.555051 0.342224 O\n0.712827 0.055051 0.449680 O\n0.444949 0.787173 0.550320 O\n0.736853 0.287173 0.342224 O\n0.644630 0.486853 0.949680 O\n0.037173 0.986853 0.842224 O\n0.805051 0.962827 0.949680 O\n0.513147 0.462827 0.157776 O\n0.605370 0.263147 0.550320 O\n0.212827 0.763147 0.657776 O\n0.204723 0.576402 0.926302 O\n0.150100 0.076402 0.371679 O\n0.326402 0.454723 0.426302 O\n0.528421 0.954723 0.128321 O\n0.045277 0.173598 0.573698 O\n0.099900 0.673598 0.128321 O\n0.923598 0.295277 0.073698 O\n0.721579 0.795277 0.371679 O\n0.704723 0.778421 0.628321 O\n0.650100 0.278421 0.073698 O\n0.826402 0.400100 0.871679 O\n0.028421 0.900100 0.573698 O\n0.545277 0.971579 0.871679 O\n0.599900 0.471579 0.426302 O\n0.423598 0.349900 0.628321 O\n0.221579 0.849900 0.926302 O\n",
"nsites": 96,
"nelements": 4,
"elements": [
"Li",
"La",
"Hf",
"O"
],
"chemical_system": "Hf-La-Li-O",
"density": 6.1001074966656645,
"density_atomic": 0.08692473859856445,
"volume": 1104.4036662951257,
"volume_molar": 6.927994098218037,
"formula_full": "Li28 La12 Hf8 O48",
"formula_reduced": "Li7La3Hf2O12",
"formula_anonymous": "A2B3C7D12",
"energy": -736.7680007,
"energy_per_atom": -7.674666673958334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -703.7920007,
"band_gap": 4.3384,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002982,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:32.312000Z",
"spacegroup": 142
},
{
"id": "mp-1245073",
"created_at": "2022-09-04T14:44:09.354484Z",
"structure_string": "Cr8 Fe24 O48\n1.0\n10.439917 0.023435 -0.215887\n0.018306 10.418416 -0.264714\n-0.260362 -0.256246 9.380071\nCr Fe O\n8 24 48\ndirect\n0.580898 0.340821 0.695802 Cr\n0.476414 0.493558 0.387723 Cr\n0.613638 0.730386 0.880662 Cr\n0.960534 0.698321 0.455498 Cr\n0.787745 0.442767 0.423629 Cr\n0.510750 0.379580 0.099797 Cr\n0.927903 0.025712 0.552325 Cr\n0.048639 0.542187 0.702673 Cr\n0.195944 0.894304 0.369874 Fe\n0.207153 0.348672 0.071291 Fe\n0.548130 0.046790 0.051203 Fe\n0.384110 0.158721 0.284151 Fe\n0.802330 0.991218 0.065065 Fe\n0.389713 0.073461 0.608557 Fe\n0.436223 0.812857 0.544387 Fe\n0.655499 0.012060 0.724067 Fe\n0.487385 0.794246 0.142389 Fe\n0.078978 0.764173 0.008361 Fe\n0.707491 0.614703 0.220019 Fe\n0.259724 0.308659 0.616438 Fe\n0.040890 0.172688 0.285613 Fe\n0.707307 0.678797 0.599487 Fe\n0.385420 0.538846 0.838092 Fe\n0.958487 0.254568 0.842662 Fe\n0.815327 0.278035 0.152064 Fe\n0.192808 0.061495 0.871298 Fe\n0.752635 0.484650 0.895797 Fe\n0.078641 0.446623 0.357657 Fe\n0.919012 0.831050 0.792403 Fe\n0.279284 0.632156 0.247185 Fe\n0.232171 0.759775 0.712489 Fe\n0.640273 0.954697 0.375526 Fe\n0.954169 0.406444 0.746831 O\n0.614787 0.877335 0.008194 O\n0.457879 0.199380 0.087871 O\n0.941384 0.853026 0.587597 O\n0.406225 0.962363 0.134518 O\n0.549881 0.172229 0.686969 O\n0.929273 0.314364 0.353786 O\n0.365131 0.785976 0.337017 O\n0.280568 0.167777 0.739523 O\n0.713147 0.081137 0.912945 O\n0.349971 0.418765 0.989326 O\n0.588710 0.393146 0.900209 O\n0.316935 0.538837 0.417067 O\n0.482405 0.039074 0.415978 O\n0.266518 0.904911 0.574506 O\n0.756344 0.036260 0.536366 O\n0.928921 0.124622 0.128811 O\n0.203952 0.219946 0.216348 O\n0.738727 0.822367 0.761927 O\n0.614815 0.816509 0.515407 O\n0.109683 0.672191 0.573181 O\n0.204725 0.584074 0.814337 O\n0.656620 0.789730 0.254427 O\n0.472204 0.571633 0.207841 O\n0.650308 0.575205 0.744315 O\n0.850411 0.347138 0.966619 O\n0.399555 0.688975 0.681953 O\n0.694091 0.349448 0.564504 O\n0.688778 0.055016 0.213149 O\n0.461955 0.339559 0.300413 O\n0.149062 0.499163 0.177692 O\n0.980314 0.667372 0.847260 O\n0.036249 0.021635 0.400017 O\n0.115565 0.234402 0.940279 O\n0.643819 0.567575 0.431718 O\n0.874592 0.583462 0.576400 O\n0.414950 0.411239 0.670486 O\n0.694246 0.414443 0.214240 O\n0.297256 0.186415 0.467746 O\n0.974016 0.092459 0.725182 O\n0.164936 0.868865 0.871143 O\n0.725368 0.632005 0.016980 O\n0.487828 0.941318 0.717776 O\n0.455107 0.679640 0.966371 O\n0.124531 0.416112 0.560547 O\n0.884158 0.584006 0.309586 O\n0.932345 0.877607 0.995499 O\n0.139271 0.767034 0.201354 O\n",
"nsites": 80,
"nelements": 3,
"elements": [
"Cr",
"Fe",
"O"
],
"chemical_system": "Cr-Fe-O",
"density": 4.1136099024874415,
"density_atomic": 0.0785121356239002,
"volume": 1018.9507566477005,
"volume_molar": 7.670331105051197,
"formula_full": "Cr8 Fe24 O48",
"formula_reduced": "Cr(FeO2)3",
"formula_anonymous": "AB3C6",
"energy": -636.95684406,
"energy_per_atom": -7.96196055075,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -533.84484406,
"band_gap": 0.5254999999999996,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 135.9999589,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:39.497000Z",
"spacegroup": 1
},
{
"id": "mp-1018040",
"created_at": "2022-09-04T14:44:09.356301Z",
"structure_string": "Mg2 Se2\n1.0\n2.126904 -3.683906 0.000000\n2.126904 3.683906 0.000000\n0.000000 0.000000 6.885267\nMg Se\n2 2\ndirect\n0.666667 0.333333 0.498757 Mg\n0.333333 0.666667 0.998757 Mg\n0.666667 0.333333 0.876243 Se\n0.333333 0.666667 0.376243 Se\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Mg",
"Se"
],
"chemical_system": "Mg-Se",
"density": 3.1785206158059203,
"density_atomic": 0.03707257747263842,
"volume": 107.89646344261384,
"volume_molar": 16.244192258940366,
"formula_full": "Mg2 Se2",
"formula_reduced": "MgSe",
"formula_anonymous": "AB",
"energy": -16.14994984,
"energy_per_atom": -4.03748746,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -15.20594984,
"band_gap": 2.5765,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002615,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:32.898000Z",
"spacegroup": 186
}
]
}