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=10376",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_magnetic&page=10374",
"results": [
{
"id": "mp-777463",
"created_at": "2022-09-04T14:41:50.275272Z",
"structure_string": "Li2 Fe1 F6\n1.0\n4.348228 2.494454 0.000000\n-4.348228 2.494454 0.000000\n0.000000 0.244960 4.478897\nLi Fe F\n2 1 6\ndirect\n0.317615 0.682385 0.500000 Li\n0.682385 0.317615 0.500000 Li\n0.000000 0.000000 0.000000 Fe\n0.008785 0.319500 0.747404 F\n0.991215 0.680500 0.252596 F\n0.319500 0.008785 0.747404 F\n0.292186 0.292186 0.221912 F\n0.680500 0.991215 0.252596 F\n0.707814 0.707814 0.778088 F\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Li",
"Fe",
"F"
],
"chemical_system": "F-Fe-Li",
"density": 3.1398619556367904,
"density_atomic": 0.09263041946385703,
"volume": 97.16030707937863,
"volume_molar": 6.501256061298251,
"formula_full": "Li2 Fe1 F6",
"formula_reduced": "Li2FeF6",
"formula_anonymous": "AB2C6",
"energy": -47.24963009999999,
"energy_per_atom": -5.249958899999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -42.2216301,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9996481,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:29.202000Z",
"spacegroup": 12
},
{
"id": "mp-1410942",
"created_at": "2022-09-04T14:41:50.306137Z",
"structure_string": "Mn4 Zn1 S8\n1.0\n6.414989 -3.360999 0.000000\n6.414989 3.360999 0.000000\n4.654064 0.000000 5.548702\nMn Zn S\n4 1 8\ndirect\n0.000000 0.500000 0.500000 Mn\n0.500000 0.000000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Zn\n0.269329 0.755395 0.755395 S\n0.244605 0.244605 0.730671 S\n0.730671 0.244605 0.244605 S\n0.244605 0.730671 0.244605 S\n0.261627 0.261627 0.261627 S\n0.738373 0.738373 0.738373 S\n0.755395 0.269329 0.755395 S\n0.755395 0.755395 0.269329 S\n",
"nsites": 13,
"nelements": 3,
"elements": [
"Mn",
"Zn",
"S"
],
"chemical_system": "Mn-S-Zn",
"density": 3.7593014159573523,
"density_atomic": 0.05433224573573309,
"volume": 239.26859315241214,
"volume_molar": 11.08391651854614,
"formula_full": "Mn4 Zn1 S8",
"formula_reduced": "Mn4ZnS8",
"formula_anonymous": "AB4C8",
"energy": -82.19802386,
"energy_per_atom": -6.322924912307693,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -78.17402386,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.5138008,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:26.225000Z",
"spacegroup": 166
},
{
"id": "mp-1177064",
"created_at": "2022-09-04T14:41:50.451011Z",
"structure_string": "Li10 V6 P16 O58\n1.0\n9.738660 0.000000 0.000000\n4.863987 8.506864 0.000000\n0.201731 0.177449 14.112424\nLi V P O\n10 6 16 58\ndirect\n0.237540 0.098330 0.557264 Li\n0.097078 0.665203 0.565765 Li\n0.236804 0.657967 0.060890 Li\n0.670178 0.099469 0.062875 Li\n0.666863 0.234713 0.557750 Li\n0.769388 0.315295 0.937598 Li\n0.664673 0.679780 0.105388 Li\n0.903117 0.333027 0.435634 Li\n0.064415 0.984824 0.990466 Li\n0.025076 0.953514 0.498627 Li\n0.430116 0.571560 0.254929 V\n0.562651 0.436388 0.748665 V\n0.434911 0.999964 0.753050 V\n0.563159 0.001089 0.253963 V\n0.003982 0.434792 0.243723 V\n0.999518 0.565447 0.751840 V\n0.083299 0.217344 0.837472 P\n0.221023 0.083541 0.343946 P\n0.081721 0.685856 0.346921 P\n0.338787 0.338716 0.129664 P\n0.335683 0.329042 0.629875 P\n0.227591 0.683910 0.844966 P\n0.305866 0.782391 0.662494 P\n0.685663 0.086149 0.846167 P\n0.307745 0.912970 0.159898 P\n0.685887 0.226208 0.338866 P\n0.772416 0.321664 0.156162 P\n0.671609 0.660211 0.366864 P\n0.666313 0.665502 0.867296 P\n0.912427 0.319170 0.654610 P\n0.780912 0.917836 0.663084 P\n0.911511 0.783666 0.163759 P\n0.995089 0.240741 0.563622 O\n0.079239 0.250907 0.334561 O\n0.206672 0.000521 0.078489 O\n0.257028 0.078661 0.832879 O\n0.077636 0.375483 0.832594 O\n0.188503 0.340157 0.174923 O\n0.083243 0.530906 0.333767 O\n0.012173 0.790117 0.085462 O\n0.090076 0.651101 0.829864 O\n0.324876 0.186377 0.677912 O\n0.378693 0.085739 0.326094 O\n0.188538 0.483860 0.664644 O\n0.333525 0.358884 0.024793 O\n0.341584 0.310298 0.524594 O\n0.335209 0.486977 0.175362 O\n0.526285 0.089706 0.826666 O\n0.486753 0.188463 0.167013 O\n0.252656 0.660538 0.330400 O\n0.213459 0.804480 0.762658 O\n0.194367 0.799504 0.585041 O\n0.218318 0.758977 0.937744 O\n0.384016 0.527581 0.827707 O\n0.489141 0.322222 0.668469 O\n0.341008 0.738433 0.161361 O\n0.527947 0.382944 0.324360 O\n0.660051 0.084702 0.336957 O\n0.212195 0.982664 0.258441 O\n0.214870 0.009996 0.436835 O\n0.795423 0.011788 0.582504 O\n0.339451 0.922549 0.660051 O\n0.459847 0.625156 0.668712 O\n0.662835 0.254079 0.835945 O\n0.518435 0.665147 0.322102 O\n0.620210 0.483158 0.171742 O\n0.762336 0.239665 0.069297 O\n0.769196 0.229683 0.427505 O\n0.793178 0.210974 0.247703 O\n0.741750 0.344615 0.658613 O\n0.517420 0.812953 0.820383 O\n0.471591 0.902023 0.168777 O\n0.671486 0.512634 0.830830 O\n0.655036 0.670764 0.973241 O\n0.672151 0.643884 0.471640 O\n0.815181 0.509894 0.321977 O\n0.618111 0.925242 0.672784 O\n0.672981 0.807247 0.325461 O\n0.914559 0.347120 0.154870 O\n0.005743 0.200150 0.739971 O\n0.996270 0.190560 0.917571 O\n0.909162 0.474823 0.672759 O\n0.808604 0.673797 0.825337 O\n0.896328 0.632846 0.168944 O\n0.739120 0.924979 0.160930 O\n0.755456 0.015401 0.939917 O\n0.803088 0.986628 0.762031 O\n0.917373 0.745960 0.660702 O\n0.021935 0.764897 0.440285 O\n0.978627 0.804545 0.263576 O\n",
"nsites": 90,
"nelements": 4,
"elements": [
"Li",
"V",
"P",
"O"
],
"chemical_system": "Li-O-P-V",
"density": 2.5545501753990068,
"density_atomic": 0.07697898841807486,
"volume": 1169.1502038349438,
"volume_molar": 7.823096774529693,
"formula_full": "Li10 V6 P16 O58",
"formula_reduced": "Li5V3P8O29",
"formula_anonymous": "A3B5C8D29",
"energy": -683.02654252,
"energy_per_atom": -7.589183805777778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -632.98054252,
"band_gap": 1.3175,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0000039,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:29.107000Z",
"spacegroup": 1
},
{
"id": "mp-1517753",
"created_at": "2022-09-04T14:41:58.937933Z",
"structure_string": "Ba1 Sm1 Eu1 Mn1 O6\n1.0\n0.000000 -4.171212 -4.171212\n4.171212 0.000000 -4.171212\n4.171212 -4.171212 0.000000\nBa Sm Eu Mn O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.500000 0.500000 0.500000 Sm\n0.250000 0.250000 0.250000 Eu\n0.000000 0.000000 0.000000 Mn\n0.770074 0.229926 0.229926 O\n0.229926 0.770074 0.770074 O\n0.770074 0.229926 0.770074 O\n0.229926 0.770074 0.229926 O\n0.770074 0.770074 0.229926 O\n0.229926 0.229926 0.770074 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Ba",
"Sm",
"Eu",
"Mn",
"O"
],
"chemical_system": "Ba-Eu-Mn-O-Sm",
"density": 6.756395308167033,
"density_atomic": 0.06889428775212424,
"volume": 145.14991483733957,
"volume_molar": 8.741132184524714,
"formula_full": "Ba1 Sm1 Eu1 Mn1 O6",
"formula_reduced": "BaSmEuMnO6",
"formula_anonymous": "ABCDE6",
"energy": -83.90633007000002,
"energy_per_atom": -8.390633007000002,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -78.11633007,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.0000003,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:34.441000Z",
"spacegroup": 216
},
{
"id": "mp-1226443",
"created_at": "2022-09-04T14:41:50.453204Z",
"structure_string": "K4 P8 Pt2 Br2 O22\n1.0\n0.000000 8.117677 8.290916\n6.161496 0.000000 8.290916\n6.161496 8.117677 0.000000\nK P Pt Br O\n4 8 2 2 22\ndirect\n0.204685 0.295315 0.295315 K\n0.704685 0.795315 0.795315 K\n0.692135 0.721945 0.307865 K\n0.278055 0.307865 0.721945 K\n0.203753 0.026214 0.612040 P\n0.555101 0.140615 0.295062 P\n0.859385 0.444899 0.990778 P\n0.973786 0.796247 0.842007 P\n0.704938 0.990778 0.444899 P\n0.387960 0.842007 0.796247 P\n0.157993 0.612040 0.026214 P\n0.009222 0.295062 0.140615 P\n0.990540 0.009460 0.850536 Pt\n0.149464 0.850536 0.009460 Pt\n0.759117 0.240883 0.838812 Br\n0.161188 0.838812 0.240883 Br\n0.212337 0.988093 0.478710 O\n0.488251 0.315686 0.258639 O\n0.181286 0.180645 0.622225 O\n0.515393 0.054427 0.248715 O\n0.945573 0.484607 0.818535 O\n0.819355 0.818714 0.984156 O\n0.011907 0.787663 0.679141 O\n0.684314 0.511749 0.062576 O\n0.741361 0.062576 0.511749 O\n0.521290 0.679141 0.787663 O\n0.751285 0.818535 0.484607 O\n0.377775 0.984156 0.818714 O\n0.015844 0.622225 0.180645 O\n0.181465 0.248715 0.054427 O\n0.937424 0.258639 0.315686 O\n0.320859 0.478710 0.988093 O\n0.515346 0.098040 0.484654 O\n0.901960 0.484654 0.098040 O\n0.348045 0.871052 0.651955 O\n0.745454 0.040477 0.254546 O\n0.959523 0.254546 0.040477 O\n0.128948 0.651955 0.871052 O\n",
"nsites": 38,
"nelements": 5,
"elements": [
"K",
"P",
"Pt",
"Br",
"O"
],
"chemical_system": "Br-K-O-P-Pt",
"density": 2.615112674906659,
"density_atomic": 0.04581768563549991,
"volume": 829.3740609752076,
"volume_molar": 13.143703520751377,
"formula_full": "K4 P8 Pt2 Br2 O22",
"formula_reduced": "K2P4PtBrO11",
"formula_anonymous": "ABC2D4E11",
"energy": -249.73519445,
"energy_per_atom": -6.571978801315789,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -233.55319445,
"band_gap": 0.0054,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 0.0032731,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:28.388000Z",
"spacegroup": 42
},
{
"id": "mp-1210283",
"created_at": "2022-09-04T14:41:56.014615Z",
"structure_string": "Rb3 Ta1 F12\n1.0\n7.426095 3.685978 0.000000\n-7.426095 3.685978 0.000000\n0.000000 0.655591 7.721398\nRb Ta F\n3 1 12\ndirect\n0.000000 0.000000 0.500000 Rb\n0.000000 0.500000 0.000000 Rb\n0.500000 0.000000 0.000000 Rb\n0.000000 0.000000 0.000000 Ta\n0.298233 0.143137 0.085935 F\n0.701767 0.856863 0.914065 F\n0.816286 0.983938 0.181478 F\n0.856863 0.701767 0.914065 F\n0.183714 0.016062 0.818522 F\n0.143137 0.298233 0.085935 F\n0.881691 0.604595 0.686474 F\n0.016062 0.183714 0.818522 F\n0.118309 0.395405 0.313526 F\n0.983938 0.816286 0.181478 F\n0.395405 0.118309 0.313526 F\n0.604595 0.881691 0.686474 F\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Rb",
"Ta",
"F"
],
"chemical_system": "F-Rb-Ta",
"density": 2.6136559156022,
"density_atomic": 0.03785130076751147,
"volume": 422.70674126298775,
"volume_molar": 15.909996850541328,
"formula_full": "Rb3 Ta1 F12",
"formula_reduced": "Rb3TaF12",
"formula_anonymous": "AB3C12",
"energy": -76.12973459,
"energy_per_atom": -4.758108411875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -70.58573459,
"band_gap": 0.9304,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9996542,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:30.748000Z",
"spacegroup": 12
},
{
"id": "mp-1176273",
"created_at": "2022-09-04T14:41:50.303031Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n11.332873 0.000000 0.000000\n0.000000 5.184668 0.000000\n0.000000 1.983695 4.812909\nLi Mn Co O\n9 2 5 16\ndirect\n0.123233 0.500000 0.000000 Li\n0.249612 0.500000 0.500000 Li\n0.376873 0.500000 0.000000 Li\n0.498905 0.500000 0.500000 Li\n0.625851 0.500000 0.000000 Li\n0.752970 0.500000 0.500000 Li\n0.873385 0.500000 0.000000 Li\n0.998086 0.500000 0.500000 Li\n0.874258 0.000000 0.500000 Li\n0.997516 0.000000 0.000000 Mn\n0.251077 0.000000 0.000000 Mn\n0.124587 0.000000 0.500000 Co\n0.376127 0.000000 0.500000 Co\n0.501700 0.000000 0.000000 Co\n0.625488 0.000000 0.500000 Co\n0.748598 0.000000 0.000000 Co\n0.122689 0.235784 0.771324 O\n0.251330 0.229240 0.277873 O\n0.377979 0.232773 0.772677 O\n0.500611 0.224212 0.272100 O\n0.626355 0.229802 0.776788 O\n0.743325 0.205809 0.241022 O\n0.872499 0.235041 0.781550 O\n0.006080 0.211047 0.244397 O\n0.122689 0.764216 0.228676 O\n0.251330 0.770760 0.722127 O\n0.377979 0.767227 0.227323 O\n0.500611 0.775788 0.727900 O\n0.626355 0.770198 0.223212 O\n0.743325 0.794191 0.758978 O\n0.872499 0.764959 0.218450 O\n0.006080 0.788953 0.755603 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.24541012066692,
"density_atomic": 0.11315698161986985,
"volume": 282.79297964572913,
"volume_molar": 5.321934779269987,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -208.71855644,
"energy_per_atom": -6.52245488875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -186.20055644,
"band_gap": 0.5234999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.9988251,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:37.473000Z",
"spacegroup": 3
},
{
"id": "mp-1177773",
"created_at": "2022-09-04T14:41:56.020427Z",
"structure_string": "Li3 Fe1 Co4 O8\n1.0\n2.981101 5.061875 0.000000\n-2.981101 5.061875 0.000000\n0.000000 3.424005 4.885333\nLi Fe Co O\n3 1 4 8\ndirect\n0.500000 0.000000 0.500000 Li\n0.000000 0.000000 0.500000 Li\n0.000000 0.500000 0.500000 Li\n0.500000 0.500000 0.000000 Fe\n0.500000 0.500000 0.500000 Co\n0.000000 0.000000 0.000000 Co\n0.500000 0.000000 0.000000 Co\n0.000000 0.500000 0.000000 Co\n0.262054 0.262054 0.226752 O\n0.746924 0.271052 0.229979 O\n0.271052 0.746924 0.229979 O\n0.751623 0.751623 0.233523 O\n0.248377 0.248377 0.766477 O\n0.728948 0.253076 0.770021 O\n0.253076 0.728948 0.770021 O\n0.737946 0.737946 0.773248 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Li",
"Fe",
"Co",
"O"
],
"chemical_system": "Co-Fe-Li-O",
"density": 4.959982786792859,
"density_atomic": 0.10851948110721991,
"volume": 147.43896521391957,
"volume_molar": 5.549363762668545,
"formula_full": "Li3 Fe1 Co4 O8",
"formula_reduced": "Li3Fe(CoO2)4",
"formula_anonymous": "AB3C4D8",
"energy": -107.52302127,
"energy_per_atom": -6.720188829375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -93.21902127,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 18.9782667,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:33.589000Z",
"spacegroup": 12
},
{
"id": "mp-1196927",
"created_at": "2022-09-04T14:41:54.790683Z",
"structure_string": "Ba8 Sm6 Cl32\n1.0\n9.191206 -6.703943 0.000000\n9.191206 6.703943 0.000000\n4.301439 0.000000 10.531797\nBa Sm Cl\n8 6 32\ndirect\n0.266077 0.266077 0.266077 Ba\n0.733923 0.733923 0.733923 Ba\n0.870862 0.076015 0.322551 Ba\n0.076015 0.322551 0.870862 Ba\n0.322551 0.870862 0.076015 Ba\n0.129138 0.923985 0.677449 Ba\n0.923985 0.677449 0.129138 Ba\n0.677449 0.129138 0.923985 Ba\n0.155689 0.619207 0.462510 Sm\n0.619207 0.462510 0.155689 Sm\n0.462510 0.155689 0.619207 Sm\n0.844311 0.380793 0.537490 Sm\n0.380793 0.537490 0.844311 Sm\n0.537490 0.844311 0.380793 Sm\n0.066442 0.802356 0.248952 Cl\n0.802356 0.248952 0.066442 Cl\n0.248952 0.066442 0.802356 Cl\n0.933558 0.197644 0.751048 Cl\n0.197644 0.751048 0.933558 Cl\n0.751048 0.933558 0.197644 Cl\n0.128176 0.128176 0.128176 Cl\n0.871824 0.871824 0.871824 Cl\n0.971415 0.834196 0.547699 Cl\n0.834196 0.547699 0.971415 Cl\n0.547699 0.971415 0.834196 Cl\n0.028585 0.165804 0.452301 Cl\n0.165804 0.452301 0.028585 Cl\n0.452301 0.028585 0.165804 Cl\n0.293286 0.811775 0.397493 Cl\n0.811775 0.397493 0.293286 Cl\n0.397493 0.293286 0.811775 Cl\n0.706714 0.188225 0.602507 Cl\n0.188225 0.602507 0.706714 Cl\n0.602507 0.706714 0.188225 Cl\n0.048694 0.486460 0.353772 Cl\n0.486460 0.353772 0.048694 Cl\n0.353772 0.048694 0.486460 Cl\n0.951306 0.513540 0.646228 Cl\n0.513540 0.646228 0.951306 Cl\n0.646228 0.951306 0.513540 Cl\n0.349658 0.555302 0.255290 Cl\n0.555302 0.255290 0.349658 Cl\n0.255290 0.349658 0.555302 Cl\n0.650342 0.444698 0.744710 Cl\n0.444698 0.744710 0.650342 Cl\n0.744710 0.650342 0.444698 Cl\n",
"nsites": 46,
"nelements": 3,
"elements": [
"Ba",
"Sm",
"Cl"
],
"chemical_system": "Ba-Cl-Sm",
"density": 4.0113359269538424,
"density_atomic": 0.035442352734340855,
"volume": 1297.8822355500574,
"volume_molar": 16.991368505186788,
"formula_full": "Ba8 Sm6 Cl32",
"formula_reduced": "Ba4Sm3Cl16",
"formula_anonymous": "A3B4C16",
"energy": -230.78533102,
"energy_per_atom": -5.017072413478261,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -211.13733102,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9995639,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:33.519000Z",
"spacegroup": 148
},
{
"id": "mp-1246793",
"created_at": "2022-09-04T14:41:50.329988Z",
"structure_string": "Mn10 Fe1 N8\n1.0\n8.249151 -0.280515 0.894456\n1.072916 3.797332 0.000000\n2.384879 -0.673835 6.719027\nMn Fe N\n10 1 8\ndirect\n0.389974 0.805013 0.805201 Mn\n0.610026 0.194987 0.194799 Mn\n0.994922 0.002538 0.768809 Mn\n0.005078 0.997462 0.231191 Mn\n0.735206 0.632398 0.362085 Mn\n0.264794 0.367602 0.637915 Mn\n0.724578 0.637711 0.900251 Mn\n0.275422 0.362289 0.099749 Mn\n0.332047 0.833977 0.338575 Mn\n0.667953 0.166023 0.661425 Mn\n0.000000 0.500000 0.500000 Fe\n0.280818 0.859590 0.092490 N\n0.719182 0.140410 0.907510 N\n0.269093 0.865453 0.639430 N\n0.730907 0.134547 0.360570 N\n0.646304 0.676848 0.671375 N\n0.353696 0.323152 0.328625 N\n0.005471 0.497265 0.230610 N\n0.994529 0.502735 0.769390 N\n",
"nsites": 19,
"nelements": 3,
"elements": [
"Mn",
"Fe",
"N"
],
"chemical_system": "Fe-Mn-N",
"density": 5.845823654600582,
"density_atomic": 0.09325284008334775,
"volume": 203.74714574932125,
"volume_molar": 6.4578631113192015,
"formula_full": "Mn10 Fe1 N8",
"formula_reduced": "Mn10FeN8",
"formula_anonymous": "AB8C10",
"energy": -171.85295676,
"energy_per_atom": -9.044892461052632,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -168.96495676,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 23.5786323,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:25.980000Z",
"spacegroup": 71
},
{
"id": "mp-9942",
"created_at": "2022-09-04T14:41:56.023311Z",
"structure_string": "Ti2 Fe1 S4\n1.0\n1.681109 6.425290 0.000000\n-1.681109 6.425290 0.000000\n0.000000 2.670442 5.269907\nTi Fe S\n2 1 4\ndirect\n0.255098 0.255098 0.755062 Ti\n0.744902 0.744902 0.244938 Ti\n0.000000 0.000000 0.000000 Fe\n0.881369 0.881369 0.793510 S\n0.118631 0.118631 0.206490 S\n0.376375 0.376375 0.290974 S\n0.623625 0.623625 0.709026 S\n",
"nsites": 7,
"nelements": 3,
"elements": [
"Ti",
"Fe",
"S"
],
"chemical_system": "Fe-S-Ti",
"density": 4.081650209815777,
"density_atomic": 0.06148603473269271,
"volume": 113.84699030327994,
"volume_molar": 9.79432286726724,
"formula_full": "Ti2 Fe1 S4",
"formula_reduced": "Ti2FeS4",
"formula_anonymous": "AB2C4",
"energy": -50.67379881,
"energy_per_atom": -7.239114115714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -48.66179881,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0438559,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:28.398000Z",
"spacegroup": 12
},
{
"id": "mp-25257",
"created_at": "2022-09-04T14:41:50.336944Z",
"structure_string": "Li15 Bi4 Pd2 O20\n1.0\n5.403385 0.000000 0.000000\n-2.013686 7.868185 0.000000\n-2.627361 -1.202188 10.837900\nLi Bi Pd O\n15 4 2 20\ndirect\n0.512834 0.959323 0.392683 Li\n0.465202 0.873884 0.088710 Li\n0.020850 0.814372 0.459455 Li\n0.018106 0.726057 0.199282 Li\n0.482597 0.040649 0.618566 Li\n0.526117 0.116427 0.899460 Li\n0.972597 0.188919 0.543475 Li\n0.983308 0.269389 0.795999 Li\n0.520886 0.226961 0.198389 Li\n0.991154 0.550876 0.616662 Li\n0.532761 0.309502 0.463243 Li\n0.048650 0.627647 0.900051 Li\n0.967769 0.375385 0.090858 Li\n0.458658 0.697098 0.544488 Li\n0.013736 0.459654 0.391102 Li\n0.503134 0.592016 0.280524 Bi\n0.998320 0.903221 0.720449 Bi\n0.500674 0.412059 0.721508 Bi\n0.001510 0.093284 0.279505 Bi\n0.498947 0.494242 0.001368 Pd\n0.997965 0.005125 0.999567 Pd\n0.217801 0.899453 0.913753 O\n0.214144 0.980907 0.164461 O\n0.251070 0.066635 0.443308 O\n0.742175 0.934828 0.557447 O\n0.802439 0.035128 0.835346 O\n0.751687 0.561495 0.443093 O\n0.254618 0.160155 0.734848 O\n0.770971 0.106861 0.091391 O\n0.268798 0.494942 0.837828 O\n0.758662 0.199966 0.359553 O\n0.732519 0.294007 0.640239 O\n0.723634 0.483663 0.167098 O\n0.723997 0.394175 0.911861 O\n0.799902 0.644485 0.733520 O\n0.249521 0.335245 0.255113 O\n0.277236 0.603756 0.090603 O\n0.247806 0.440693 0.557761 O\n0.258435 0.700242 0.358177 O\n0.230860 0.806505 0.629140 O\n0.751492 0.835638 0.258266 O\n",
"nsites": 41,
"nelements": 4,
"elements": [
"Li",
"Bi",
"Pd",
"O"
],
"chemical_system": "Bi-Li-O-Pd",
"density": 5.307943685246758,
"density_atomic": 0.08898119658928455,
"volume": 460.7715064705859,
"volume_molar": 6.767880171129558,
"formula_full": "Li15 Bi4 Pd2 O20",
"formula_reduced": "Li15Bi4(PdO10)2",
"formula_anonymous": "A2B4C15D20",
"energy": -227.67915844,
"energy_per_atom": -5.553150205853659,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -213.93915844,
"band_gap": 0.0342,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0245692,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:25.542000Z",
"spacegroup": 1
}
]
}