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=12194",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_magnetic&page=12192",
"results": [
{
"id": "mp-1224384",
"created_at": "2022-09-04T14:48:14.555350Z",
"structure_string": "Hf4 C1 N3\n1.0\n10.580684 -1.616472 0.000000\n10.580684 1.616472 0.000000\n10.333726 0.000000 2.788900\nHf C N\n4 1 3\ndirect\n0.874250 0.874250 0.874250 Hf\n0.125750 0.125750 0.125750 Hf\n0.374458 0.374458 0.374458 Hf\n0.625542 0.625542 0.625542 Hf\n0.000000 0.000000 0.000000 C\n0.248535 0.248535 0.248535 N\n0.500000 0.500000 0.500000 N\n0.751465 0.751465 0.751465 N\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Hf",
"C",
"N"
],
"chemical_system": "C-Hf-N",
"density": 13.36780946033961,
"density_atomic": 0.08385811939501861,
"volume": 95.39922976707275,
"volume_molar": 7.181344875661177,
"formula_full": "Hf4 C1 N3",
"formula_reduced": "Hf4CN3",
"formula_anonymous": "AB3C4",
"energy": -87.85471147999999,
"energy_per_atom": -10.981838934999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -86.77171148,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0051379,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:39.017000Z",
"spacegroup": 166
},
{
"id": "mp-504815",
"created_at": "2022-09-04T14:48:14.572341Z",
"structure_string": "Re10 Ni4 As24\n1.0\n3.249054 0.000000 0.000000\n0.000000 12.648617 0.000000\n0.000000 0.000000 15.742934\nRe Ni As\n10 4 24\ndirect\n0.000000 0.183707 0.601399 Re\n0.000000 0.816293 0.398601 Re\n0.500000 0.683707 0.898601 Re\n0.500000 0.316293 0.101399 Re\n0.000000 0.578895 0.761943 Re\n0.000000 0.421105 0.238057 Re\n0.500000 0.078895 0.738057 Re\n0.500000 0.921105 0.261943 Re\n0.000000 0.000000 0.000000 Re\n0.500000 0.500000 0.500000 Re\n0.000000 0.371117 0.847204 Ni\n0.000000 0.628883 0.152796 Ni\n0.500000 0.871117 0.652796 Ni\n0.500000 0.128883 0.347204 Ni\n0.000000 0.592862 0.598184 As\n0.000000 0.407138 0.401816 As\n0.500000 0.092862 0.901816 As\n0.500000 0.907138 0.098184 As\n0.000000 0.930329 0.762263 As\n0.000000 0.069671 0.237737 As\n0.500000 0.430329 0.737737 As\n0.500000 0.569671 0.262263 As\n0.000000 0.774464 0.243249 As\n0.000000 0.225536 0.756751 As\n0.500000 0.274464 0.256751 As\n0.500000 0.725536 0.743249 As\n0.000000 0.841104 0.908853 As\n0.000000 0.158896 0.091147 As\n0.500000 0.341104 0.591147 As\n0.500000 0.658896 0.408853 As\n0.000000 0.534719 0.922235 As\n0.000000 0.465281 0.077765 As\n0.500000 0.034719 0.577765 As\n0.500000 0.965281 0.422235 As\n0.000000 0.792354 0.558951 As\n0.000000 0.207646 0.441049 As\n0.500000 0.292354 0.941049 As\n0.500000 0.707646 0.058951 As\n",
"nsites": 38,
"nelements": 3,
"elements": [
"Re",
"Ni",
"As"
],
"chemical_system": "As-Ni-Re",
"density": 9.996930569848944,
"density_atomic": 0.0587351321284912,
"volume": 646.9722400022828,
"volume_molar": 10.253047097648025,
"formula_full": "Re10 Ni4 As24",
"formula_reduced": "Re5(NiAs6)2",
"formula_anonymous": "A2B5C12",
"energy": -264.2092032,
"energy_per_atom": -6.952873768421052,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -264.2092032,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006294,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:38.026000Z",
"spacegroup": 58
},
{
"id": "mp-1219464",
"created_at": "2022-09-04T14:48:14.614634Z",
"structure_string": "Sb2 As2 Ru2\n1.0\n0.000000 0.000000 3.133294\n5.791749 0.140112 0.000000\n0.158104 6.530728 0.000000\nSb As Ru\n2 2 2\ndirect\n0.000000 0.183505 0.353971 Sb\n0.000000 0.816495 0.646029 Sb\n0.500000 0.677328 0.135213 As\n0.500000 0.322672 0.864787 As\n0.500000 0.500000 0.500000 Ru\n0.000000 0.000000 0.000000 Ru\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Sb",
"As",
"Ru"
],
"chemical_system": "As-Ru-Sb",
"density": 8.348628684124463,
"density_atomic": 0.050656268956552,
"volume": 118.4453597470081,
"volume_molar": 11.888243812755347,
"formula_full": "Sb2 As2 Ru2",
"formula_reduced": "SbAsRu",
"formula_anonymous": "ABC",
"energy": -37.92099335,
"energy_per_atom": -6.320165558333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -37.53699335,
"band_gap": 0.1152999999999995,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0020536,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:42.535000Z",
"spacegroup": 10
},
{
"id": "mp-23586",
"created_at": "2022-09-04T14:48:14.624415Z",
"structure_string": "Hg12 S8 Br6 Cl2\n1.0\n4.732128 9.338675 0.000000\n-4.732128 9.338675 0.000000\n0.000000 4.792219 9.448413\nHg S Br Cl\n12 8 6 2\ndirect\n0.157491 0.694424 0.794787 Hg\n0.305576 0.842509 0.205213 Hg\n0.842509 0.305576 0.205213 Hg\n0.694424 0.157491 0.794787 Hg\n0.425703 0.425703 0.225277 Hg\n0.574297 0.574297 0.774723 Hg\n0.282623 0.282623 0.788115 Hg\n0.717377 0.717377 0.211885 Hg\n0.367677 0.894123 0.495427 Hg\n0.105877 0.632323 0.504573 Hg\n0.632323 0.105877 0.504573 Hg\n0.894123 0.367677 0.495427 Hg\n0.176230 0.691100 0.246831 S\n0.691100 0.176230 0.246831 S\n0.823770 0.308900 0.753169 S\n0.952350 0.440301 0.237561 S\n0.559699 0.047650 0.762439 S\n0.047650 0.559699 0.762439 S\n0.440301 0.952350 0.237561 S\n0.308900 0.823770 0.753169 S\n0.251229 0.251229 0.502037 Br\n0.748771 0.748771 0.497963 Br\n0.500000 0.500000 0.500000 Br\n0.619164 0.619164 0.010366 Br\n0.380836 0.380836 0.989634 Br\n0.000000 0.000000 0.500000 Br\n0.125345 0.125345 0.013322 Cl\n0.874655 0.874655 0.986678 Cl\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Hg",
"S",
"Br",
"Cl"
],
"chemical_system": "Br-Cl-Hg-S",
"density": 6.390795222512097,
"density_atomic": 0.03352952663950041,
"volume": 835.0848582220606,
"volume_molar": 17.96070915270676,
"formula_full": "Hg12 S8 Br6 Cl2",
"formula_reduced": "Hg6S4Br3Cl",
"formula_anonymous": "AB3C4D6",
"energy": -68.07714765,
"energy_per_atom": -2.4313267017857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -59.62114765,
"band_gap": 1.555,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0097293,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:36.801000Z",
"spacegroup": 12
},
{
"id": "mp-771214",
"created_at": "2022-09-04T14:48:14.888433Z",
"structure_string": "Rb8 S8 O28\n1.0\n7.735150 0.000000 0.000000\n-0.307381 7.837736 0.000000\n-0.390156 -2.268124 12.997415\nRb S O\n8 8 28\ndirect\n0.115973 0.875463 0.132230 Rb\n0.776734 0.378553 0.154779 Rb\n0.556333 0.795793 0.342481 Rb\n0.215039 0.294426 0.371931 Rb\n0.784961 0.705574 0.628069 Rb\n0.443667 0.204207 0.657519 Rb\n0.223266 0.621447 0.845221 Rb\n0.884027 0.124537 0.867770 Rb\n0.658379 0.861113 0.084801 S\n0.278492 0.386457 0.107118 S\n0.065485 0.759898 0.391045 S\n0.702385 0.275377 0.417352 S\n0.297615 0.724623 0.582648 S\n0.934515 0.240102 0.608955 S\n0.721508 0.613543 0.892882 S\n0.341621 0.138887 0.915199 S\n0.410447 0.271002 0.023940 O\n0.191687 0.504160 0.050336 O\n0.772089 0.994880 0.054041 O\n0.495174 0.920556 0.126571 O\n0.750096 0.752786 0.146777 O\n0.160230 0.260752 0.142592 O\n0.407131 0.468411 0.185278 O\n0.029994 0.611999 0.308700 O\n0.180951 0.893857 0.361731 O\n0.819335 0.187320 0.343213 O\n0.649077 0.443140 0.396883 O\n0.915894 0.822012 0.447478 O\n0.184407 0.657200 0.471539 O\n0.558832 0.164035 0.442085 O\n0.441168 0.835965 0.557915 O\n0.815593 0.342800 0.528461 O\n0.084106 0.177988 0.552522 O\n0.350923 0.556860 0.603117 O\n0.180665 0.812680 0.656787 O\n0.819049 0.106143 0.638269 O\n0.970006 0.388001 0.691300 O\n0.592869 0.531589 0.814722 O\n0.839770 0.739248 0.857408 O\n0.249904 0.247214 0.853223 O\n0.504826 0.079444 0.873429 O\n0.227911 0.005120 0.945959 O\n0.808313 0.495840 0.949664 O\n0.589553 0.728998 0.976060 O\n",
"nsites": 44,
"nelements": 3,
"elements": [
"Rb",
"S",
"O"
],
"chemical_system": "O-Rb-S",
"density": 2.9254928854486097,
"density_atomic": 0.055838831256089655,
"volume": 787.9821086907413,
"volume_molar": 10.784861761130145,
"formula_full": "Rb8 S8 O28",
"formula_reduced": "Rb2S2O7",
"formula_anonymous": "A2B2C7",
"energy": -272.33443823,
"energy_per_atom": -6.189419050681818,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -253.09843823,
"band_gap": 4.9516,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0055964,
"is_theoretical": true,
"updated_at": "2021-11-28T01:40:00.680000Z",
"spacegroup": 2
},
{
"id": "mp-758238",
"created_at": "2022-09-04T14:48:14.888559Z",
"structure_string": "Na8 Zn4 P4 H4 O20\n1.0\n10.017064 0.000000 0.000000\n0.000000 5.853933 0.000000\n0.000000 2.226953 8.348418\nNa Zn P H O\n8 4 4 4 20\ndirect\n0.855840 0.314388 0.303096 Na\n0.170014 0.353812 0.384910 Na\n0.644160 0.814388 0.303096 Na\n0.329986 0.853812 0.384910 Na\n0.670014 0.146188 0.615090 Na\n0.355840 0.185612 0.696904 Na\n0.829986 0.646188 0.615090 Na\n0.144160 0.685612 0.696904 Na\n0.140436 0.218271 0.010785 Zn\n0.359564 0.718271 0.010785 Zn\n0.640436 0.281729 0.989215 Zn\n0.859564 0.781729 0.989215 Zn\n0.492278 0.362808 0.296662 P\n0.007722 0.862808 0.296662 P\n0.992278 0.137192 0.703338 P\n0.507722 0.637192 0.703338 P\n0.374505 0.129580 0.040480 H\n0.125495 0.629580 0.040480 H\n0.874505 0.370420 0.959520 H\n0.625495 0.870420 0.959520 H\n0.806927 0.442278 0.016338 O\n0.693073 0.942278 0.016338 O\n0.499247 0.239718 0.153424 O\n0.064682 0.123085 0.230408 O\n0.000753 0.739718 0.153424 O\n0.435318 0.623085 0.230408 O\n0.633424 0.382961 0.361352 O\n0.393762 0.217795 0.420900 O\n0.866576 0.882961 0.361352 O\n0.106238 0.717795 0.420900 O\n0.893762 0.282205 0.579100 O\n0.133424 0.117039 0.638648 O\n0.606238 0.782205 0.579100 O\n0.366576 0.617039 0.638648 O\n0.564682 0.376915 0.769592 O\n0.999247 0.260282 0.846576 O\n0.935318 0.876915 0.769592 O\n0.500753 0.760282 0.846576 O\n0.306927 0.057722 0.983662 O\n0.193073 0.557722 0.983662 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Na",
"Zn",
"P",
"H",
"O"
],
"chemical_system": "H-Na-O-P-Zn",
"density": 3.0306528054605084,
"density_atomic": 0.0817085699304985,
"volume": 489.544732382712,
"volume_molar": 7.370268216813056,
"formula_full": "Na8 Zn4 P4 H4 O20",
"formula_reduced": "Na2ZnPHO5",
"formula_anonymous": "ABCD2E5",
"energy": -240.27243434,
"energy_per_atom": -6.0068108585,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -226.53243434,
"band_gap": 3.6144,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0077105,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:46.060000Z",
"spacegroup": 14
},
{
"id": "mp-1522360",
"created_at": "2022-09-04T14:48:14.555005Z",
"structure_string": "Ba4 Sr4 Tb4 Nb4 O24\n1.0\n8.465423 0.000000 0.000000\n0.000000 8.463364 0.000000\n0.000000 0.000000 8.465684\nBa Sr Tb Nb O\n4 4 4 4 24\ndirect\n0.000000 -0.000000 -0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n0.500000 -0.000000 0.500000 Ba\n0.500000 0.500000 0.000000 Ba\n0.000000 0.500000 0.500000 Sr\n0.500000 -0.000000 -0.000000 Sr\n0.000000 0.500000 -0.000000 Sr\n0.000000 -0.000000 0.500000 Sr\n0.247362 0.249594 0.249280 Tb\n0.752638 0.750406 0.249280 Tb\n0.752638 0.249594 0.750720 Tb\n0.247362 0.750406 0.750720 Tb\n0.754450 0.751084 0.749136 Nb\n0.245550 0.248916 0.749136 Nb\n0.245550 0.751084 0.250864 Nb\n0.754450 0.248916 0.250864 Nb\n0.986490 0.211239 0.281552 O\n0.013510 0.788761 0.281552 O\n0.013510 0.211239 0.718448 O\n0.986490 0.788761 0.718448 O\n0.278378 0.985562 0.213103 O\n0.278378 0.014438 0.786897 O\n0.721622 0.014438 0.213103 O\n0.721622 0.985562 0.786897 O\n0.213181 0.283763 0.984710 O\n0.786819 0.283763 0.015290 O\n0.213181 0.716237 0.015290 O\n0.786819 0.716237 0.984710 O\n0.514815 0.273866 0.229029 O\n0.485185 0.726134 0.229029 O\n0.485185 0.273866 0.770971 O\n0.514815 0.726134 0.770971 O\n0.218085 0.513914 0.279856 O\n0.218085 0.486086 0.720144 O\n0.781915 0.486086 0.279856 O\n0.781915 0.513914 0.720144 O\n0.271432 0.226038 0.513101 O\n0.728568 0.226038 0.486899 O\n0.271432 0.773962 0.486899 O\n0.728568 0.773962 0.513101 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Ba",
"Sr",
"Tb",
"Nb",
"O"
],
"chemical_system": "Ba-Nb-O-Sr-Tb",
"density": 6.272483163940429,
"density_atomic": 0.06594870231365182,
"volume": 606.5320256001418,
"volume_molar": 9.131553084029944,
"formula_full": "Ba4 Sr4 Tb4 Nb4 O24",
"formula_reduced": "BaSrTbNbO6",
"formula_anonymous": "ABCDE6",
"energy": -329.84900528,
"energy_per_atom": -8.246225132,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -313.36100528,
"band_gap": 2.9826,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:37.154000Z",
"spacegroup": 16
},
{
"id": "mp-1195948",
"created_at": "2022-09-04T14:48:14.560499Z",
"structure_string": "Ag4 H4 Pb4 C8 S4 N8 O4\n1.0\n0.000000 4.110754 0.000000\n0.000000 0.000000 7.361863\n21.946783 0.000000 0.000000\nAg H Pb C S N O\n4 4 4 8 4 8 4\ndirect\n0.250000 0.509957 0.301730 Ag\n0.250000 0.990043 0.801730 Ag\n0.750000 0.490043 0.698270 Ag\n0.750000 0.009957 0.198270 Ag\n0.250000 0.789481 0.547880 H\n0.250000 0.710519 0.047880 H\n0.750000 0.210519 0.452120 H\n0.750000 0.289481 0.952120 H\n0.250000 0.191616 0.543493 Pb\n0.250000 0.308384 0.043493 Pb\n0.750000 0.808384 0.456507 Pb\n0.750000 0.691616 0.956507 Pb\n0.250000 0.462792 0.396669 C\n0.250000 0.037208 0.896669 C\n0.750000 0.537208 0.603331 C\n0.750000 0.962792 0.103331 C\n0.750000 0.537569 0.177020 C\n0.750000 0.962431 0.677020 C\n0.250000 0.462431 0.822980 C\n0.250000 0.037569 0.322980 C\n0.750000 0.645344 0.243134 S\n0.750000 0.854656 0.743134 S\n0.250000 0.354656 0.756866 S\n0.250000 0.145344 0.256866 S\n0.750000 0.461376 0.129582 N\n0.750000 0.038624 0.629582 N\n0.250000 0.538624 0.870418 N\n0.250000 0.961376 0.370418 N\n0.250000 0.409849 0.447183 N\n0.250000 0.090151 0.947183 N\n0.750000 0.590151 0.552817 N\n0.750000 0.909849 0.052817 N\n0.250000 0.872824 0.513237 O\n0.250000 0.627176 0.013237 O\n0.750000 0.127176 0.486763 O\n0.750000 0.372824 0.986763 O\n",
"nsites": 36,
"nelements": 7,
"elements": [
"Ag",
"H",
"Pb",
"C",
"S",
"N",
"O"
],
"chemical_system": "Ag-C-H-N-O-Pb-S",
"density": 4.162031309862073,
"density_atomic": 0.05420288612910236,
"volume": 664.1712752020976,
"volume_molar": 11.110369188932582,
"formula_full": "Ag4 H4 Pb4 C8 S4 N8 O4",
"formula_reduced": "AgHPbC2SN2O",
"formula_anonymous": "ABCDEF2G2",
"energy": -229.23052597,
"energy_per_atom": -6.3675146102777775,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -220.86652597,
"band_gap": 3.1811000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 8.41e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:40:04.772000Z",
"spacegroup": 62
},
{
"id": "mp-1105779",
"created_at": "2022-09-04T14:48:14.563922Z",
"structure_string": "Zn2 Hg6 S4 Cl8\n1.0\n3.720316 -6.429688 0.000000\n3.720316 6.429688 0.000000\n0.000000 0.000000 12.146834\nZn Hg S Cl\n2 6 4 8\ndirect\n0.999135 0.000865 0.768603 Zn\n0.000865 0.999135 0.268603 Zn\n0.484960 0.515040 0.012265 Hg\n0.480642 0.969956 0.012763 Hg\n0.030044 0.519358 0.012763 Hg\n0.515040 0.484960 0.512265 Hg\n0.519358 0.030044 0.512763 Hg\n0.969956 0.480642 0.512763 Hg\n0.333746 0.666254 0.134191 S\n0.666254 0.333746 0.634191 S\n0.995218 0.004782 0.587099 S\n0.004782 0.995218 0.087099 S\n0.667127 0.332873 0.931290 Cl\n0.332873 0.667127 0.431290 Cl\n0.170797 0.342471 0.846105 Cl\n0.657529 0.829203 0.846105 Cl\n0.170852 0.829148 0.843204 Cl\n0.829203 0.657529 0.346105 Cl\n0.342471 0.170797 0.346105 Cl\n0.829148 0.170852 0.343204 Cl\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Zn",
"Hg",
"S",
"Cl"
],
"chemical_system": "Cl-Hg-S-Zn",
"density": 4.989886939981584,
"density_atomic": 0.03441653738650123,
"volume": 581.1159843129469,
"volume_molar": 17.49781127709259,
"formula_full": "Zn2 Hg6 S4 Cl8",
"formula_reduced": "ZnHg3(SCl2)2",
"formula_anonymous": "AB2C3D4",
"energy": -48.30421457,
"energy_per_atom": -2.4152107285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -41.38021457,
"band_gap": 0.0392,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0023099,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:35.442000Z",
"spacegroup": 36
},
{
"id": "mp-1215742",
"created_at": "2022-09-04T14:48:14.565589Z",
"structure_string": "Zn1 C2 S2 O2 F2\n1.0\n4.456759 0.000000 0.000000\n1.983826 4.140979 0.000000\n1.885287 0.093586 10.122018\nZn C S O F\n1 2 2 2 2\ndirect\n0.000000 0.000000 0.000000 Zn\n0.236095 0.213880 0.323390 C\n0.763905 0.786120 0.676610 C\n0.260426 0.272474 0.153667 S\n0.739574 0.727526 0.846333 S\n0.631042 0.261359 0.118350 O\n0.368958 0.738641 0.881650 O\n0.932359 0.235700 0.378615 F\n0.067641 0.764300 0.621385 F\n",
"nsites": 9,
"nelements": 5,
"elements": [
"Zn",
"C",
"S",
"O",
"F"
],
"chemical_system": "C-F-O-S-Zn",
"density": 1.987220948633721,
"density_atomic": 0.04817849461380334,
"volume": 186.8053386089291,
"volume_molar": 12.499644931360375,
"formula_full": "Zn1 C2 S2 O2 F2",
"formula_reduced": "ZnC2S2(OF)2",
"formula_anonymous": "AB2C2D2E2",
"energy": -44.75140822,
"energy_per_atom": -4.972378691111111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -42.45340822,
"band_gap": 1.3358,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.000366,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:46.697000Z",
"spacegroup": 2
},
{
"id": "mp-1047032",
"created_at": "2022-09-04T14:48:14.577014Z",
"structure_string": "Zn4 Bi4 As4 O20\n1.0\n7.255421 0.000000 0.000000\n0.000000 8.131348 0.000000\n0.000000 0.000000 8.999380\nZn Bi As O\n4 4 4 20\ndirect\n0.051358 0.743966 0.681688 Zn\n0.448642 0.256034 0.181688 Zn\n0.948642 0.243966 0.818312 Zn\n0.551358 0.756034 0.318312 Zn\n0.261686 0.751091 0.014842 Bi\n0.238314 0.248909 0.514842 Bi\n0.738314 0.251091 0.485158 Bi\n0.761686 0.748909 0.985158 Bi\n0.489607 0.129918 0.850751 As\n0.010393 0.870082 0.350751 As\n0.510393 0.629918 0.649249 As\n0.989607 0.370082 0.149249 As\n0.502517 0.945369 0.949539 O\n0.997483 0.054631 0.449539 O\n0.497483 0.445369 0.550461 O\n0.002517 0.554631 0.050461 O\n0.464236 0.288174 0.975291 O\n0.035764 0.711826 0.475291 O\n0.535764 0.788174 0.524709 O\n0.964236 0.211826 0.024709 O\n0.689668 0.154997 0.749249 O\n0.810332 0.845003 0.249249 O\n0.310332 0.654997 0.750751 O\n0.189668 0.345003 0.250751 O\n0.299227 0.122985 0.737192 O\n0.200773 0.877015 0.237192 O\n0.700773 0.622985 0.762808 O\n0.799227 0.377015 0.262808 O\n0.001475 0.848751 0.862192 O\n0.498525 0.151249 0.362192 O\n0.998525 0.348751 0.637808 O\n0.501475 0.651249 0.137808 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Zn",
"Bi",
"As",
"O"
],
"chemical_system": "As-Bi-O-Zn",
"density": 5.370816495736017,
"density_atomic": 0.060271530825662806,
"volume": 530.9305995986887,
"volume_molar": 9.99168376429532,
"formula_full": "Zn4 Bi4 As4 O20",
"formula_reduced": "ZnBiAsO5",
"formula_anonymous": "ABCD5",
"energy": -191.6270934,
"energy_per_atom": -5.98834666875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -177.8870934,
"band_gap": 1.9212,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006273,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:40.458000Z",
"spacegroup": 19
},
{
"id": "mp-1223400",
"created_at": "2022-09-04T14:48:14.605837Z",
"structure_string": "K1 Nb1 Cl6\n1.0\n6.530307 -3.647483 0.000000\n6.530307 3.647483 0.000000\n4.493017 0.000000 5.980121\nK Nb Cl\n1 1 6\ndirect\n0.712787 0.712787 0.712787 K\n0.998137 0.998137 0.998137 Nb\n0.228911 0.769811 0.769811 Cl\n0.769811 0.769811 0.228911 Cl\n0.769811 0.228911 0.769811 Cl\n0.762896 0.225936 0.225936 Cl\n0.225936 0.225936 0.762896 Cl\n0.225936 0.762896 0.225936 Cl\n",
"nsites": 8,
"nelements": 3,
"elements": [
"K",
"Nb",
"Cl"
],
"chemical_system": "Cl-K-Nb",
"density": 2.009333906194372,
"density_atomic": 0.028081683795507306,
"volume": 284.88320209915236,
"volume_molar": 21.445084290007788,
"formula_full": "K1 Nb1 Cl6",
"formula_reduced": "KNbCl6",
"formula_anonymous": "ABC6",
"energy": -37.45267008,
"energy_per_atom": -4.68158376,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -33.76867008,
"band_gap": 2.2276,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001333,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:36.987000Z",
"spacegroup": 160
}
]
}