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=142",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_magnetic&page=140",
"results": [
{
"id": "mp-1028063",
"created_at": "2022-09-04T14:40:53.108904Z",
"structure_string": "Mg14 Mn1 Ga1\n1.0\n6.249223 0.000000 -0.000000\n-3.124611 5.411985 0.000000\n0.000000 0.000000 10.261031\nMg Mn Ga\n14 1 1\ndirect\n0.167114 0.833557 0.125000 Mg\n0.166025 0.833012 0.625000 Mg\n0.666443 0.332886 0.125000 Mg\n0.666988 0.333975 0.625000 Mg\n0.666443 0.833557 0.125000 Mg\n0.666988 0.833012 0.625000 Mg\n0.330460 0.169540 0.373657 Mg\n0.330460 0.169540 0.876343 Mg\n0.330460 0.660921 0.373657 Mg\n0.330460 0.660921 0.876343 Mg\n0.839079 0.169540 0.373657 Mg\n0.839079 0.169540 0.876343 Mg\n0.833333 0.666667 0.374366 Mg\n0.833333 0.666667 0.875634 Mg\n0.166667 0.333333 0.125000 Mn\n0.166667 0.333333 0.625000 Ga\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mg",
"Mn",
"Ga"
],
"chemical_system": "Ga-Mg-Mn",
"density": 2.2246620047621812,
"density_atomic": 0.046104824824443176,
"volume": 347.0352628152131,
"volume_molar": 13.061845008480045,
"formula_full": "Mg14 Mn1 Ga1",
"formula_reduced": "Mg14MnGa",
"formula_anonymous": "ABC14",
"energy": -34.09250185,
"energy_per_atom": -2.130781365625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -34.09250185,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.2569626,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:57.942000Z",
"spacegroup": 187
},
{
"id": "mp-761063",
"created_at": "2022-09-04T14:40:53.119979Z",
"structure_string": "Li6 Fe2 Ni6 O16\n1.0\n2.889276 -5.004373 0.000000\n2.889276 5.004373 0.000000\n0.000000 0.000000 9.428534\nLi Fe Ni O\n6 2 6 16\ndirect\n0.832550 0.167450 0.551677 Li\n0.832550 0.665099 0.551677 Li\n0.334901 0.167450 0.551677 Li\n0.665099 0.832550 0.051677 Li\n0.167450 0.334901 0.051677 Li\n0.167450 0.832550 0.051677 Li\n0.666667 0.333333 0.013881 Fe\n0.333333 0.666667 0.513881 Fe\n0.831938 0.168062 0.286686 Ni\n0.831938 0.663876 0.286686 Ni\n0.336124 0.168062 0.286686 Ni\n0.663876 0.831938 0.786686 Ni\n0.168062 0.336124 0.786686 Ni\n0.168062 0.831938 0.786686 Ni\n0.000000 0.000000 0.687601 O\n0.000000 0.000000 0.187601 O\n0.835977 0.164023 0.911245 O\n0.970116 0.485058 0.146931 O\n0.835977 0.671954 0.911245 O\n0.666667 0.333333 0.393666 O\n0.514942 0.029884 0.146931 O\n0.514942 0.485058 0.146931 O\n0.671954 0.835977 0.411245 O\n0.328046 0.164023 0.911245 O\n0.485058 0.514942 0.646931 O\n0.333333 0.666667 0.893666 O\n0.485058 0.970116 0.646931 O\n0.164023 0.328046 0.411245 O\n0.029884 0.514942 0.646931 O\n0.164023 0.835977 0.411245 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
"Li",
"Fe",
"Ni",
"O"
],
"chemical_system": "Fe-Li-Ni-O",
"density": 4.63765680989053,
"density_atomic": 0.11002930890746183,
"volume": 272.6546253710542,
"volume_molar": 5.4732151094985175,
"formula_full": "Li6 Fe2 Ni6 O16",
"formula_reduced": "Li3FeNi3O8",
"formula_anonymous": "AB3C3D8",
"energy": -185.17398266,
"energy_per_atom": -6.172466088666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -154.42398266,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.0047821,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:00.845000Z",
"spacegroup": 186
},
{
"id": "mp-1218766",
"created_at": "2022-09-04T14:40:53.151662Z",
"structure_string": "Sr2 Mn1 Ga1 O5 F1\n1.0\n3.882321 0.000000 0.000000\n0.000000 4.020422 0.000000\n0.000000 0.000000 7.793223\nSr Mn Ga O F\n2 1 1 5 1\ndirect\n0.500000 0.500000 0.763754 Sr\n0.500000 0.500000 0.236246 Sr\n0.000000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Ga\n0.500000 0.000000 0.000000 O\n0.000000 0.500000 0.000000 O\n0.000000 0.000000 0.751216 O\n0.000000 0.000000 0.248784 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 F\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Sr",
"Mn",
"Ga",
"O",
"F"
],
"chemical_system": "F-Ga-Mn-O-Sr",
"density": 5.445391151720516,
"density_atomic": 0.08220908500997777,
"volume": 121.64105705332074,
"volume_molar": 7.3253956777028835,
"formula_full": "Sr2 Mn1 Ga1 O5 F1",
"formula_reduced": "Sr2MnGaO5F",
"formula_anonymous": "ABCD2E5",
"energy": -68.96999311,
"energy_per_atom": -6.896999311,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -63.40499311000001,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.1435972,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:22.303000Z",
"spacegroup": 47
},
{
"id": "mp-1044765",
"created_at": "2022-09-04T14:40:53.163333Z",
"structure_string": "Pr2 Mn4 Zn2 O12\n1.0\n5.298374 0.000000 0.000000\n0.000000 5.439403 0.000000\n0.000000 0.000000 7.729599\nPr Mn Zn O\n2 4 2 12\ndirect\n0.010712 0.711123 0.000000 Pr\n0.510712 0.288877 0.500000 Pr\n0.999926 0.245465 0.750391 Mn\n0.999926 0.245465 0.249609 Mn\n0.499926 0.754535 0.250391 Mn\n0.499926 0.754535 0.749609 Mn\n0.485107 0.211888 0.000000 Zn\n0.985107 0.788112 0.500000 Zn\n0.076325 0.206926 0.500000 O\n0.221839 0.972886 0.802420 O\n0.221839 0.972886 0.197580 O\n0.305418 0.447160 0.192279 O\n0.305418 0.447160 0.807721 O\n0.373500 0.730101 0.500000 O\n0.576325 0.793074 0.000000 O\n0.721839 0.027114 0.697580 O\n0.721839 0.027114 0.302420 O\n0.805418 0.552840 0.692279 O\n0.805418 0.552840 0.307721 O\n0.873500 0.269899 0.000000 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Pr",
"Mn",
"Zn",
"O"
],
"chemical_system": "Mn-O-Pr-Zn",
"density": 6.1450415963012714,
"density_atomic": 0.0897799138564639,
"volume": 222.76697694291735,
"volume_molar": 6.707670459149614,
"formula_full": "Pr2 Mn4 Zn2 O12",
"formula_reduced": "PrMn2ZnO6",
"formula_anonymous": "ABC2D6",
"energy": -154.14678682,
"energy_per_atom": -7.707339340999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -139.23078682,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:57.537000Z",
"spacegroup": 31
},
{
"id": "mp-760212",
"created_at": "2022-09-04T14:40:53.175880Z",
"structure_string": "Li12 Ti8 V12 O48\n1.0\n9.278911 0.000000 0.000000\n0.000000 8.795170 0.000000\n0.000000 8.569762 12.608361\nLi Ti V O\n12 8 12 48\ndirect\n0.912871 0.366879 0.702069 Li\n0.485036 0.720107 0.348069 Li\n0.226265 0.000320 0.184097 Li\n0.726265 0.999680 0.315903 Li\n0.412871 0.633121 0.797931 Li\n0.985036 0.279893 0.151931 Li\n0.014964 0.720107 0.848069 Li\n0.587129 0.366879 0.202069 Li\n0.273735 0.000320 0.684097 Li\n0.773735 0.999680 0.815903 Li\n0.514964 0.279893 0.651931 Li\n0.087129 0.633121 0.297931 Li\n0.980064 0.368657 0.886606 Ti\n0.480064 0.631343 0.613394 Ti\n0.024937 0.869173 0.388765 Ti\n0.524937 0.130827 0.111235 Ti\n0.475063 0.869173 0.888765 Ti\n0.975063 0.130827 0.611235 Ti\n0.519936 0.368657 0.386606 Ti\n0.019936 0.631343 0.113394 Ti\n0.756356 0.537614 0.490490 V\n0.621524 0.268714 0.848027 V\n0.885308 0.973662 0.139308 V\n0.121524 0.731286 0.651973 V\n0.385308 0.026338 0.360692 V\n0.256356 0.462386 0.009510 V\n0.743644 0.537614 0.990490 V\n0.614692 0.973662 0.639308 V\n0.878476 0.268714 0.348027 V\n0.114692 0.026338 0.860692 V\n0.378476 0.731286 0.151973 V\n0.243644 0.462386 0.509510 V\n0.113539 0.632730 0.425627 O\n0.106832 0.166232 0.906674 O\n0.349732 0.455798 0.610461 O\n0.425589 0.881707 0.195712 O\n0.632017 0.510060 0.592585 O\n0.814162 0.272520 0.845358 O\n0.573651 0.164215 0.986531 O\n0.014678 0.891613 0.239258 O\n0.716270 0.988333 0.185483 O\n0.837636 0.768226 0.421302 O\n0.516806 0.477260 0.766111 O\n0.016806 0.522740 0.733889 O\n0.943319 0.200537 0.046224 O\n0.443319 0.799463 0.453776 O\n0.337636 0.231774 0.078698 O\n0.216270 0.011667 0.314517 O\n0.073651 0.835785 0.513469 O\n0.514678 0.108387 0.260742 O\n0.314162 0.727480 0.654642 O\n0.132017 0.489940 0.907415 O\n0.849732 0.544202 0.889539 O\n0.606832 0.833768 0.593326 O\n0.925589 0.118293 0.304288 O\n0.613539 0.367270 0.074373 O\n0.386461 0.632730 0.925627 O\n0.074411 0.881707 0.695712 O\n0.393168 0.166232 0.406674 O\n0.150268 0.455798 0.110461 O\n0.867983 0.510060 0.092585 O\n0.685838 0.272520 0.345358 O\n0.485322 0.891613 0.739258 O\n0.926349 0.164215 0.486531 O\n0.783730 0.988333 0.685483 O\n0.662364 0.768226 0.921302 O\n0.556681 0.200537 0.546224 O\n0.056681 0.799463 0.953776 O\n0.983194 0.477260 0.266112 O\n0.483194 0.522740 0.233889 O\n0.162364 0.231774 0.578698 O\n0.283730 0.011667 0.814517 O\n0.985322 0.108387 0.760742 O\n0.426349 0.835785 0.013469 O\n0.185838 0.727480 0.154642 O\n0.367983 0.489940 0.407415 O\n0.574411 0.118293 0.804288 O\n0.650268 0.544202 0.389539 O\n0.893168 0.833768 0.093326 O\n0.886461 0.367270 0.574373 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Li",
"Ti",
"V",
"O"
],
"chemical_system": "Li-O-Ti-V",
"density": 2.978259979758194,
"density_atomic": 0.07774815729517974,
"volume": 1028.9632935771183,
"volume_molar": 7.745702238493264,
"formula_full": "Li12 Ti8 V12 O48",
"formula_reduced": "Li3Ti2V3O12",
"formula_anonymous": "A2B3C3D12",
"energy": -649.6301547400001,
"energy_per_atom": -8.12037693425,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -596.25415474,
"band_gap": 0.9330999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9482291,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:22.563000Z",
"spacegroup": 14
},
{
"id": "mp-772819",
"created_at": "2022-09-04T14:40:53.189682Z",
"structure_string": "K6 Cu2 P2 C2 O14\n1.0\n7.289833 0.000000 0.000000\n0.000000 5.524699 0.000000\n0.000000 0.134307 9.539665\nK Cu P C O\n6 2 2 2 14\ndirect\n0.750000 0.241178 0.921786 K\n0.984475 0.748682 0.720224 K\n0.515525 0.748682 0.720224 K\n0.484475 0.251318 0.279776 K\n0.015525 0.251318 0.279776 K\n0.250000 0.758822 0.078214 K\n0.250000 0.234049 0.640852 Cu\n0.750000 0.765951 0.359148 Cu\n0.750000 0.287803 0.574994 P\n0.250000 0.712197 0.425006 P\n0.250000 0.267386 0.909016 C\n0.750000 0.732614 0.090984 C\n0.750000 0.753316 0.955947 O\n0.250000 0.073569 0.830562 O\n0.250000 0.474912 0.845093 O\n0.922323 0.250129 0.669574 O\n0.577677 0.250129 0.669574 O\n0.750000 0.560355 0.522282 O\n0.250000 0.882184 0.552757 O\n0.750000 0.117816 0.447243 O\n0.250000 0.439645 0.477718 O\n0.422323 0.749871 0.330426 O\n0.077677 0.749871 0.330426 O\n0.750000 0.525088 0.154907 O\n0.750000 0.926431 0.169438 O\n0.250000 0.246684 0.044053 O\n",
"nsites": 26,
"nelements": 5,
"elements": [
"K",
"Cu",
"P",
"C",
"O"
],
"chemical_system": "C-Cu-K-O-P",
"density": 2.9028716116007987,
"density_atomic": 0.0676727808389338,
"volume": 384.2017377988636,
"volume_molar": 8.898911327928342,
"formula_full": "K6 Cu2 P2 C2 O14",
"formula_reduced": "K3CuPCO7",
"formula_anonymous": "ABCD3E7",
"energy": -169.00569165,
"energy_per_atom": -6.500218909615384,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -159.38769165,
"band_gap": 0.2125999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0057337,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:01.449000Z",
"spacegroup": 11
},
{
"id": "mp-1213432",
"created_at": "2022-09-04T14:40:53.201982Z",
"structure_string": "Dy6 N8 O33\n1.0\n9.393060 0.000000 0.000000\n-0.102285 10.112097 0.000000\n-4.267426 -4.946345 8.090195\nDy N O\n6 8 33\ndirect\n0.160386 0.310633 0.393130 Dy\n0.839614 0.689367 0.606870 Dy\n0.189425 0.593239 0.803570 Dy\n0.810575 0.406761 0.196430 Dy\n0.838938 0.297799 0.482750 Dy\n0.161062 0.702201 0.517250 Dy\n0.649978 0.856611 0.144614 N\n0.350022 0.143389 0.855386 N\n0.414629 0.205663 0.321199 N\n0.585371 0.794337 0.678801 N\n0.167419 0.857479 0.341547 N\n0.832581 0.142521 0.658453 N\n0.321257 0.551944 0.081446 N\n0.678743 0.448056 0.918554 N\n0.117713 0.340002 0.605256 O\n0.882287 0.659998 0.394744 O\n0.535519 0.176364 0.300494 O\n0.464481 0.823636 0.699506 O\n0.383519 0.517870 0.187307 O\n0.616481 0.482130 0.812693 O\n0.642192 0.894408 0.274342 O\n0.357808 0.105592 0.725658 O\n0.890159 0.228001 0.266077 O\n0.109841 0.771999 0.733923 O\n0.076937 0.464769 0.294361 O\n0.923063 0.535231 0.705639 O\n0.392451 0.194706 0.429205 O\n0.607549 0.805294 0.570795 O\n0.169077 0.535223 0.005383 O\n0.830923 0.464777 0.994617 O\n0.285196 0.549805 0.621513 O\n0.714804 0.450195 0.378487 O\n0.780862 0.839093 0.141389 O\n0.219138 0.160907 0.858611 O\n0.691152 0.751279 0.765496 O\n0.308848 0.248721 0.234504 O\n0.000000 0.500000 0.500000 O\n0.529415 0.838237 0.019163 O\n0.470585 0.161763 0.980837 O\n0.081112 0.888246 0.416075 O\n0.918888 0.111754 0.583925 O\n0.159093 0.907190 0.251364 O\n0.840907 0.092810 0.748636 O\n0.406614 0.605964 0.038081 O\n0.593386 0.394036 0.961919 O\n0.261845 0.772125 0.365973 O\n0.738155 0.227875 0.634027 O\n",
"nsites": 47,
"nelements": 3,
"elements": [
"Dy",
"N",
"O"
],
"chemical_system": "Dy-N-O",
"density": 3.489983713334309,
"density_atomic": 0.061163248683481414,
"volume": 768.4353106098739,
"volume_molar": 9.84601192648294,
"formula_full": "Dy6 N8 O33",
"formula_reduced": "Dy6N8O33",
"formula_anonymous": "A6B8C33",
"energy": -332.85183206,
"energy_per_atom": -7.081953873617021,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -310.18083206,
"band_gap": 0.0169000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0000002,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:59.270000Z",
"spacegroup": 2
},
{
"id": "mp-1176737",
"created_at": "2022-09-04T14:40:53.213937Z",
"structure_string": "Li4 Fe8 O4 F20\n1.0\n3.342902 -3.343142 0.000000\n3.342902 3.343142 0.000000\n0.000000 0.000000 18.443497\nLi Fe O F\n4 8 4 20\ndirect\n0.009636 0.985352 0.750000 Li\n0.985352 0.009636 0.250000 Li\n0.487974 0.487974 0.500000 Li\n0.487974 0.487974 0.000000 Li\n0.015408 0.008303 0.420365 Fe\n0.008303 0.015408 0.579635 Fe\n0.008303 0.015408 0.920365 Fe\n0.015408 0.008303 0.079635 Fe\n0.514937 0.491299 0.170356 Fe\n0.491299 0.514937 0.670356 Fe\n0.514937 0.491299 0.329644 Fe\n0.491299 0.514937 0.829644 Fe\n0.186305 0.186305 0.500000 O\n0.186305 0.186305 0.000000 O\n0.688538 0.315994 0.250000 O\n0.315994 0.688538 0.750000 O\n0.197708 0.202790 0.336112 F\n0.202790 0.197708 0.663888 F\n0.202790 0.197708 0.836112 F\n0.197708 0.202790 0.163888 F\n0.694916 0.299995 0.589065 F\n0.697598 0.297039 0.086105 F\n0.694916 0.299995 0.910935 F\n0.697598 0.297039 0.413895 F\n0.702466 0.300903 0.750000 F\n0.300903 0.702466 0.250000 F\n0.297039 0.697598 0.586105 F\n0.299995 0.694916 0.410935 F\n0.297039 0.697598 0.913895 F\n0.299995 0.694916 0.089065 F\n0.805164 0.799858 0.660963 F\n0.799858 0.805164 0.339037 F\n0.805164 0.799858 0.839037 F\n0.799858 0.805164 0.160963 F\n0.799259 0.799259 0.500000 F\n0.799259 0.799259 0.000000 F\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Li",
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-Li-O",
"density": 3.6997436810689646,
"density_atomic": 0.0873274476300072,
"volume": 412.24152287750803,
"volume_molar": 6.896045771903093,
"formula_full": "Li4 Fe8 O4 F20",
"formula_reduced": "LiFe2OF5",
"formula_anonymous": "ABC2D5",
"energy": -225.17382917000003,
"energy_per_atom": -6.254828588055556,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -195.13782917000003,
"band_gap": 2.3924000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:00.749000Z",
"spacegroup": 40
},
{
"id": "mp-1042806",
"created_at": "2022-09-04T14:40:53.202374Z",
"structure_string": "Mn4 Zn4 As8 O28\n1.0\n8.868389 0.000000 0.000000\n0.000000 7.418339 0.000000\n0.000000 4.083711 8.872503\nMn Zn As O\n4 4 8 28\ndirect\n0.948701 0.191219 0.675611 Mn\n0.448701 0.808781 0.824389 Mn\n0.051299 0.808781 0.324389 Mn\n0.551299 0.191219 0.175611 Mn\n0.079159 0.720846 0.892941 Zn\n0.579159 0.279154 0.607059 Zn\n0.920841 0.279154 0.107059 Zn\n0.420841 0.720846 0.392941 Zn\n0.778236 0.564509 0.751380 As\n0.278236 0.435491 0.748620 As\n0.221764 0.435491 0.248620 As\n0.721764 0.564509 0.251380 As\n0.727895 0.984503 0.956638 As\n0.227895 0.015497 0.543362 As\n0.272105 0.015497 0.043362 As\n0.772105 0.984503 0.456638 As\n0.734846 0.142089 0.043971 O\n0.234846 0.857911 0.456029 O\n0.265154 0.857911 0.956029 O\n0.765154 0.142089 0.543971 O\n0.609764 0.635234 0.787983 O\n0.109764 0.364766 0.712017 O\n0.390236 0.364766 0.212017 O\n0.890236 0.635234 0.287983 O\n0.912320 0.527634 0.888311 O\n0.412320 0.472366 0.611689 O\n0.087680 0.472366 0.111689 O\n0.587680 0.527634 0.388311 O\n0.854967 0.754899 0.582878 O\n0.354967 0.245101 0.917122 O\n0.145033 0.245101 0.417122 O\n0.645033 0.754899 0.082878 O\n0.912764 0.040499 0.324103 O\n0.412764 0.959501 0.175897 O\n0.087236 0.959501 0.675897 O\n0.587236 0.040499 0.824103 O\n0.730714 0.370018 0.200511 O\n0.230714 0.629982 0.299489 O\n0.269286 0.629982 0.799489 O\n0.769286 0.370018 0.700511 O\n0.601847 0.947950 0.391943 O\n0.101847 0.052050 0.108057 O\n0.398153 0.052050 0.608057 O\n0.898153 0.947950 0.891943 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Mn",
"Zn",
"As",
"O"
],
"chemical_system": "As-Mn-O-Zn",
"density": 4.348969370987591,
"density_atomic": 0.07537982265750531,
"volume": 583.7105799507883,
"volume_molar": 7.9890619899201845,
"formula_full": "Mn4 Zn4 As8 O28",
"formula_reduced": "MnZnAs2O7",
"formula_anonymous": "ABC2D7",
"energy": -296.88473939,
"energy_per_atom": -6.747380440681818,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -270.97673939,
"band_gap": 0.9665,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.00051,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:56.927000Z",
"spacegroup": 14
},
{
"id": "mp-1192839",
"created_at": "2022-09-04T14:40:53.232037Z",
"structure_string": "Ce6 Mg23 Ge1\n1.0\n0.000000 7.156929 7.156929\n7.156929 0.000000 7.156929\n7.156929 7.156929 0.000000\nCe Mg Ge\n6 23 1\ndirect\n0.793856 0.793856 0.206144 Ce\n0.206144 0.793856 0.206144 Ce\n0.793856 0.206144 0.206144 Ce\n0.206144 0.206144 0.793856 Ce\n0.793856 0.206144 0.793856 Ce\n0.206144 0.793856 0.793856 Ce\n0.831943 0.831943 0.504170 Mg\n0.831943 0.504170 0.831943 Mg\n0.504170 0.831943 0.831943 Mg\n0.831943 0.831943 0.831943 Mg\n0.168057 0.168057 0.495830 Mg\n0.168057 0.495830 0.168057 Mg\n0.495830 0.168057 0.168057 Mg\n0.168057 0.168057 0.168057 Mg\n0.621719 0.621719 0.134844 Mg\n0.621719 0.134844 0.621719 Mg\n0.134844 0.621719 0.621719 Mg\n0.621719 0.621719 0.621719 Mg\n0.378281 0.378281 0.865156 Mg\n0.378281 0.865156 0.378281 Mg\n0.865156 0.378281 0.378281 Mg\n0.378281 0.378281 0.378281 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 0.000000 Mg\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Ge\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Ce",
"Mg",
"Ge"
],
"chemical_system": "Ce-Ge-Mg",
"density": 3.334650562142267,
"density_atomic": 0.04091769233879762,
"volume": 733.1791771539959,
"volume_molar": 14.717694023741132,
"formula_full": "Ce6 Mg23 Ge1",
"formula_reduced": "Ce6Mg23Ge",
"formula_anonymous": "AB6C23",
"energy": -79.14781477,
"energy_per_atom": -2.638260492333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -79.14781477,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.7557477,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:01.355000Z",
"spacegroup": 225
},
{
"id": "mp-1227168",
"created_at": "2022-09-04T14:40:53.325292Z",
"structure_string": "Ca1 Zn1 Fe1 As2 O10\n1.0\n5.356534 0.000000 0.000000\n1.805019 5.118104 0.000000\n2.484864 1.914050 6.996537\nCa Zn Fe As O\n1 1 1 2 10\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 0.000000 0.500000 Zn\n0.000000 0.500000 0.500000 Fe\n0.411884 0.427168 0.790874 As\n0.588116 0.572832 0.209126 As\n0.869240 0.828779 0.571481 O\n0.130760 0.171221 0.428519 O\n0.311911 0.333306 0.631107 O\n0.688089 0.666694 0.368893 O\n0.731633 0.738664 0.988661 O\n0.268367 0.261336 0.011339 O\n0.313675 0.773522 0.754260 O\n0.765180 0.321435 0.746112 O\n0.686325 0.226478 0.245740 O\n0.234820 0.678565 0.253888 O\n",
"nsites": 15,
"nelements": 5,
"elements": [
"Ca",
"Zn",
"Fe",
"As",
"O"
],
"chemical_system": "As-Ca-Fe-O-Zn",
"density": 4.078964100684551,
"density_atomic": 0.07820151225228009,
"volume": 191.812147463461,
"volume_molar": 7.700798343352261,
"formula_full": "Ca1 Zn1 Fe1 As2 O10",
"formula_reduced": "CaZnFe(AsO5)2",
"formula_anonymous": "ABCD2E10",
"energy": -95.76248996,
"energy_per_atom": -6.384165997333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -86.63648996,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0001782,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:57.222000Z",
"spacegroup": 2
},
{
"id": "mp-568043",
"created_at": "2022-09-04T14:40:53.339080Z",
"structure_string": "Mn4 H64 C16 N8 Cl16\n1.0\n7.282914 0.000000 0.000000\n0.000000 7.403426 0.000000\n0.000000 0.000000 22.512884\nMn H C N Cl\n4 64 16 8 16\ndirect\n0.000000 0.000000 0.000000 Mn\n0.000000 0.500000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.517321 0.195097 0.788921 H\n0.982679 0.695097 0.211079 H\n0.009343 0.653854 0.099688 H\n0.010706 0.197721 0.663933 H\n0.179924 0.451922 0.165725 H\n0.320076 0.451922 0.665725 H\n0.522962 0.997947 0.743843 H\n0.953442 0.054131 0.570041 H\n0.977038 0.497947 0.256157 H\n0.711189 0.549362 0.708649 H\n0.022962 0.502053 0.743843 H\n0.453442 0.445869 0.570041 H\n0.509343 0.346146 0.400312 H\n0.017321 0.304903 0.788921 H\n0.490657 0.153854 0.900312 H\n0.046558 0.445869 0.070041 H\n0.837279 0.005520 0.403847 H\n0.509343 0.846146 0.099688 H\n0.546558 0.554131 0.429959 H\n0.010706 0.697721 0.836067 H\n0.453442 0.945869 0.929959 H\n0.990657 0.346146 0.900312 H\n0.989294 0.302279 0.163933 H\n0.337279 0.494480 0.403847 H\n0.162721 0.994480 0.596153 H\n0.982679 0.195097 0.288921 H\n0.679924 0.048078 0.165725 H\n0.477038 0.502053 0.243843 H\n0.989294 0.802279 0.336067 H\n0.211189 0.950638 0.708649 H\n0.522962 0.497947 0.756157 H\n0.662721 0.505520 0.596153 H\n0.679924 0.548078 0.334275 H\n0.489294 0.697721 0.336067 H\n0.022962 0.002053 0.756157 H\n0.046558 0.945869 0.429959 H\n0.990657 0.846146 0.599688 H\n0.017321 0.804903 0.711079 H\n0.510706 0.302279 0.663933 H\n0.517321 0.695097 0.711079 H\n0.820076 0.548078 0.834275 H\n0.711189 0.049362 0.791351 H\n0.009343 0.153854 0.400312 H\n0.162721 0.494480 0.903847 H\n0.788811 0.549362 0.208649 H\n0.490657 0.653854 0.599688 H\n0.179924 0.951922 0.334275 H\n0.820076 0.048078 0.665725 H\n0.477038 0.002053 0.256157 H\n0.546558 0.054131 0.070041 H\n0.837279 0.505520 0.096153 H\n0.337279 0.994480 0.096153 H\n0.211189 0.450638 0.791351 H\n0.662721 0.005520 0.903847 H\n0.482679 0.304903 0.288921 H\n0.320076 0.951922 0.834275 H\n0.288811 0.950638 0.208649 H\n0.489294 0.197721 0.163933 H\n0.953442 0.554131 0.929959 H\n0.510706 0.802279 0.836067 H\n0.788811 0.049362 0.291351 H\n0.977038 0.997947 0.243843 H\n0.482679 0.804903 0.211079 H\n0.288811 0.450638 0.291351 H\n0.529545 0.054826 0.163242 C\n0.060979 0.446794 0.787411 C\n0.470455 0.945174 0.836758 C\n0.060979 0.946794 0.712589 C\n0.560979 0.553206 0.712589 C\n0.970455 0.554826 0.836758 C\n0.560979 0.053206 0.787411 C\n0.029545 0.445174 0.163242 C\n0.439021 0.446794 0.287411 C\n0.939021 0.553206 0.212589 C\n0.939021 0.053206 0.287411 C\n0.029545 0.945174 0.336758 C\n0.439021 0.946794 0.212589 C\n0.470455 0.445174 0.663242 C\n0.529545 0.554826 0.336758 C\n0.970455 0.054826 0.663242 C\n0.977744 0.516740 0.103420 N\n0.477744 0.483260 0.396580 N\n0.522256 0.016740 0.896580 N\n0.022256 0.483260 0.896580 N\n0.022256 0.983260 0.603420 N\n0.522256 0.516740 0.603420 N\n0.477744 0.983260 0.103420 N\n0.977744 0.016740 0.396580 N\n0.519297 0.546802 0.108752 Cl\n0.019297 0.953198 0.108752 Cl\n0.480703 0.953198 0.608752 Cl\n0.775908 0.222545 0.513331 Cl\n0.724092 0.222545 0.013331 Cl\n0.224092 0.277455 0.013331 Cl\n0.775908 0.722545 0.986669 Cl\n0.980703 0.546802 0.608752 Cl\n0.275908 0.277455 0.513331 Cl\n0.224092 0.777455 0.486669 Cl\n0.275908 0.777455 0.986669 Cl\n0.019297 0.453198 0.391248 Cl\n0.980703 0.046802 0.891248 Cl\n0.480703 0.453198 0.891248 Cl\n0.519297 0.046802 0.391248 Cl\n0.724092 0.722545 0.486669 Cl\n",
"nsites": 108,
"nelements": 5,
"elements": [
"Mn",
"H",
"C",
"N",
"Cl"
],
"chemical_system": "C-Cl-H-Mn-N",
"density": 1.5810208926356344,
"density_atomic": 0.08897227600743862,
"volume": 1213.8612705711894,
"volume_molar": 6.768558735640879,
"formula_full": "Mn4 H64 C16 N8 Cl16",
"formula_reduced": "MnH16C4(NCl2)2",
"formula_anonymous": "AB2C4D4E16",
"energy": -558.72354448,
"energy_per_atom": -5.1733661525925925,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -546.01154448,
"band_gap": 1.8256,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 20.0001237,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:23.941000Z",
"spacegroup": 61
}
]
}