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=-total_magnetization&page=12159",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-total_magnetization&page=12157",
"results": [
{
"id": "mp-9172",
"created_at": "2022-09-04T14:46:37.883986Z",
"structure_string": "Li8 Ti2 O8\n1.0\n3.742836 -3.998037 0.000000\n3.742836 3.998037 0.000000\n0.000000 0.000000 6.203798\nLi Ti O\n8 2 8\ndirect\n0.840459 0.159541 0.000000 Li\n0.159541 0.840459 0.500000 Li\n0.159541 0.840459 0.000000 Li\n0.840459 0.159541 0.500000 Li\n0.876488 0.583955 0.250000 Li\n0.123512 0.416045 0.750000 Li\n0.583955 0.876488 0.250000 Li\n0.416045 0.123512 0.750000 Li\n0.340126 0.340126 0.250000 Ti\n0.659874 0.659874 0.750000 Ti\n0.664265 0.270007 0.250000 O\n0.335735 0.729993 0.750000 O\n0.202941 0.202941 0.002972 O\n0.797059 0.797059 0.502972 O\n0.202941 0.202941 0.497028 O\n0.797059 0.797059 0.997028 O\n0.270007 0.664265 0.250000 O\n0.729993 0.335735 0.750000 O\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Li",
"Ti",
"O"
],
"chemical_system": "Li-O-Ti",
"density": 2.4975731997600215,
"density_atomic": 0.09694764278450535,
"volume": 185.66722700014785,
"volume_molar": 6.211745419520906,
"formula_full": "Li8 Ti2 O8",
"formula_reduced": "Li4TiO4",
"formula_anonymous": "AB4C4",
"energy": -119.38186071,
"energy_per_atom": -6.632325595,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -113.88586071,
"band_gap": 4.5573,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:43.268000Z",
"spacegroup": 63
},
{
"id": "mp-1200773",
"created_at": "2022-09-04T14:46:55.091360Z",
"structure_string": "Li16 B16 H72 N8\n1.0\n7.548171 0.000000 0.000000\n0.000000 9.186478 0.000000\n0.000000 0.000000 13.899896\nLi B H N\n16 16 72 8\ndirect\n0.129685 0.204577 0.719239 Li\n0.870315 0.704577 0.780761 Li\n0.370315 0.795423 0.219239 Li\n0.629685 0.295423 0.280761 Li\n0.870315 0.795423 0.280761 Li\n0.129685 0.295423 0.219239 Li\n0.629685 0.204577 0.780761 Li\n0.370315 0.704577 0.719239 Li\n0.098046 0.857456 0.550043 Li\n0.901954 0.357456 0.949957 Li\n0.401954 0.142544 0.050043 Li\n0.598046 0.642544 0.449957 Li\n0.901954 0.142544 0.449957 Li\n0.098046 0.642544 0.050043 Li\n0.598046 0.857456 0.949957 Li\n0.401954 0.357456 0.550043 Li\n0.114609 0.872444 0.726858 B\n0.885391 0.372444 0.773142 B\n0.385391 0.127556 0.226858 B\n0.614609 0.627556 0.273142 B\n0.885391 0.127556 0.273142 B\n0.114609 0.627556 0.226858 B\n0.614609 0.872444 0.773142 B\n0.385391 0.372444 0.726858 B\n0.316444 0.665379 0.524257 B\n0.683556 0.165379 0.975743 B\n0.183556 0.334621 0.024257 B\n0.816444 0.834621 0.475743 B\n0.683556 0.334621 0.475743 B\n0.316444 0.834621 0.024257 B\n0.816444 0.665379 0.975743 B\n0.183556 0.165379 0.524257 B\n0.221320 0.009505 0.833652 H\n0.778680 0.509505 0.666348 H\n0.278680 0.990495 0.333652 H\n0.721320 0.490495 0.166348 H\n0.778680 0.990495 0.166348 H\n0.221320 0.490495 0.333652 H\n0.721320 0.009505 0.666348 H\n0.278680 0.509505 0.833652 H\n0.007497 0.015375 0.832704 H\n0.992503 0.515375 0.667296 H\n0.492503 0.984625 0.332704 H\n0.507497 0.484625 0.167296 H\n0.992503 0.984625 0.167296 H\n0.007497 0.484625 0.332704 H\n0.507497 0.015375 0.667296 H\n0.492503 0.515375 0.832704 H\n0.126127 0.756631 0.773689 H\n0.873873 0.256631 0.726311 H\n0.373873 0.243369 0.273689 H\n0.626127 0.743369 0.226311 H\n0.873873 0.243369 0.226311 H\n0.126127 0.743369 0.273689 H\n0.626127 0.756631 0.726311 H\n0.373873 0.256631 0.773689 H\n0.978731 0.863277 0.677538 H\n0.021269 0.363277 0.822462 H\n0.521269 0.136723 0.177538 H\n0.478731 0.636723 0.322462 H\n0.021269 0.136723 0.322462 H\n0.978731 0.636723 0.177538 H\n0.478731 0.863277 0.822462 H\n0.521269 0.363277 0.677538 H\n0.242303 0.874780 0.670503 H\n0.757697 0.374780 0.829497 H\n0.257697 0.125220 0.170503 H\n0.742303 0.625220 0.329497 H\n0.757697 0.125220 0.329497 H\n0.242303 0.625220 0.170503 H\n0.742303 0.874780 0.829497 H\n0.257697 0.374780 0.670503 H\n0.337934 0.556237 0.474072 H\n0.662066 0.056237 0.025928 H\n0.162066 0.443763 0.974072 H\n0.837934 0.943763 0.525928 H\n0.662066 0.443763 0.525928 H\n0.337934 0.943763 0.974072 H\n0.837934 0.556237 0.025928 H\n0.162066 0.056237 0.474072 H\n0.298976 0.769933 0.469915 H\n0.701024 0.269933 0.030085 H\n0.201024 0.230067 0.969915 H\n0.798976 0.730067 0.530085 H\n0.701024 0.230067 0.530085 H\n0.298976 0.730067 0.969915 H\n0.798976 0.769933 0.030085 H\n0.201024 0.269933 0.469915 H\n0.447520 0.687032 0.574965 H\n0.552480 0.187032 0.925035 H\n0.052480 0.312968 0.074965 H\n0.947520 0.812968 0.425035 H\n0.552480 0.312968 0.425035 H\n0.447520 0.812968 0.074965 H\n0.947520 0.687032 0.925035 H\n0.052480 0.187032 0.574965 H\n0.185294 0.646078 0.573955 H\n0.814706 0.146078 0.926045 H\n0.314706 0.353922 0.073955 H\n0.685294 0.853922 0.426045 H\n0.814706 0.353922 0.426045 H\n0.185294 0.853922 0.073955 H\n0.685294 0.646078 0.926045 H\n0.314706 0.146078 0.573955 H\n0.115595 0.011938 0.787939 N\n0.884405 0.511938 0.712061 N\n0.384405 0.988062 0.287939 N\n0.615595 0.488062 0.212061 N\n0.884405 0.988062 0.212061 N\n0.115595 0.488062 0.287939 N\n0.615595 0.011938 0.712061 N\n0.384405 0.511938 0.787939 N\n",
"nsites": 112,
"nelements": 4,
"elements": [
"Li",
"B",
"H",
"N"
],
"chemical_system": "B-H-Li-N",
"density": 0.8074249115610553,
"density_atomic": 0.11620256168642822,
"volume": 963.8341734860476,
"volume_molar": 5.182450948242178,
"formula_full": "Li16 B16 H72 N8",
"formula_reduced": "Li2B2H9N",
"formula_anonymous": "AB2C2D9",
"energy": -492.69961558,
"energy_per_atom": -4.399103710535714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -489.81161558,
"band_gap": 4.6523,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:45.856000Z",
"spacegroup": 61
},
{
"id": "mp-1287570",
"created_at": "2022-09-04T14:46:57.208712Z",
"structure_string": "Ca2 Mn4 O8\n1.0\n-1.447098 5.037106 -2.749699\n0.146616 0.194581 6.642012\n5.240851 -0.002628 -2.749710\nCa Mn O\n2 4 8\ndirect\n0.625011 0.749994 0.374996 Ca\n0.375005 0.249994 0.624997 Ca\n0.999959 0.499904 0.499988 Mn\n0.000084 0.000112 0.000035 Mn\n0.999899 0.500088 0.000061 Mn\n0.499973 0.999950 0.999957 Mn\n0.798597 0.529927 0.765296 O\n0.235353 0.970063 0.768675 O\n0.234710 0.970062 0.201408 O\n0.201423 0.470065 0.234697 O\n0.768691 0.470067 0.235339 O\n0.764659 0.029924 0.231317 O\n0.231330 0.529924 0.764649 O\n0.765304 0.029925 0.798585 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Ca",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O",
"density": 3.9273094401909763,
"density_atomic": 0.07737993182272153,
"volume": 180.9254631042347,
"volume_molar": 7.7825614705849135,
"formula_full": "Ca2 Mn4 O8",
"formula_reduced": "CaMn2O4",
"formula_anonymous": "AB2C4",
"energy": -113.98546502,
"energy_per_atom": -8.141818930000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -101.81746502,
"band_gap": 1.2289,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:51.459000Z",
"spacegroup": 141
},
{
"id": "mp-774463",
"created_at": "2022-09-04T14:47:01.713823Z",
"structure_string": "Li6 Cr4 P6 O24\n1.0\n4.379791 7.387809 0.000000\n-4.379791 7.387809 0.000000\n0.000000 4.777801 7.093940\nLi Cr P O\n6 4 6 24\ndirect\n0.995122 0.502979 0.722381 Li\n0.849404 0.150596 0.000000 Li\n0.497021 0.004878 0.277619 Li\n0.153567 0.846433 0.500000 Li\n0.749440 0.656571 0.096175 Li\n0.343429 0.250560 0.903825 Li\n0.855148 0.361495 0.607900 Cr\n0.638505 0.144852 0.392100 Cr\n0.354303 0.854661 0.105428 Cr\n0.145339 0.645697 0.894572 Cr\n0.249108 0.048266 0.702336 P\n0.951734 0.750892 0.297664 P\n0.544270 0.455730 0.000000 P\n0.459940 0.540060 0.500000 P\n0.036926 0.249625 0.208487 P\n0.750375 0.963074 0.791513 P\n0.712988 0.999038 0.619620 O\n0.485660 0.376737 0.455808 O\n0.076059 0.230779 0.704399 O\n0.876732 0.207140 0.219872 O\n0.408031 0.069865 0.511759 O\n0.196023 0.885641 0.731611 O\n0.930135 0.591969 0.488241 O\n0.769221 0.923941 0.295601 O\n0.567661 0.261326 0.158113 O\n0.623263 0.514340 0.544192 O\n0.265516 0.566195 0.662704 O\n0.000962 0.287012 0.380380 O\n0.983994 0.694322 0.135593 O\n0.738674 0.432339 0.841887 O\n0.384913 0.484401 0.944345 O\n0.433805 0.734484 0.337296 O\n0.230547 0.087365 0.184663 O\n0.066186 0.414132 0.017241 O\n0.792860 0.123268 0.780128 O\n0.585868 0.933814 0.982759 O\n0.114359 0.803977 0.268389 O\n0.912635 0.769453 0.815337 O\n0.515599 0.615087 0.055655 O\n0.305678 0.016006 0.864407 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Li",
"Cr",
"P",
"O"
],
"chemical_system": "Cr-Li-O-P",
"density": 2.964077452159347,
"density_atomic": 0.08713114857313062,
"volume": 459.0780754649106,
"volume_molar": 6.911581975698986,
"formula_full": "Li6 Cr4 P6 O24",
"formula_reduced": "Li3Cr2(PO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -306.31613869,
"energy_per_atom": -7.65790346725,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -281.83213869,
"band_gap": 2.8011,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:52.549000Z",
"spacegroup": 5
},
{
"id": "mp-1520379",
"created_at": "2022-09-04T14:39:07.112153Z",
"structure_string": "Sr1 Ca1 Y1 V1 O6\n1.0\n-0.000000 -4.092032 -4.092032\n4.092032 0.000000 -4.092032\n4.092032 -4.092032 -0.000000\nSr Ca Y V O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Ca\n0.500000 0.500000 0.500000 Y\n-0.000000 -0.000000 -0.000000 V\n0.768750 0.231250 0.231250 O\n0.231250 0.768750 0.768750 O\n0.768750 0.231250 0.768750 O\n0.231250 0.768750 0.231250 O\n0.768750 0.768750 0.231250 O\n0.231250 0.231250 0.768750 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Y",
"V",
"O"
],
"chemical_system": "Ca-O-Sr-V-Y",
"density": 4.405105677137457,
"density_atomic": 0.07297144402139354,
"volume": 137.03990833822928,
"volume_molar": 8.252736177503143,
"formula_full": "Sr1 Ca1 Y1 V1 O6",
"formula_reduced": "SrCaYVO6",
"formula_anonymous": "ABCDE6",
"energy": -79.81287909000001,
"energy_per_atom": -7.981287909000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -73.99087909,
"band_gap": 1.6094000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:35.329000Z",
"spacegroup": 216
},
{
"id": "mp-14324",
"created_at": "2022-09-04T14:39:06.782002Z",
"structure_string": "K4 Na8 Be4 O10\n1.0\n5.997685 0.000000 0.000000\n0.000000 5.997685 0.000000\n0.000000 0.000000 10.120441\nK Na Be O\n4 8 4 10\ndirect\n0.319739 0.319739 0.000000 K\n0.180261 0.819739 0.500000 K\n0.819739 0.180261 0.500000 K\n0.680261 0.680261 0.000000 K\n0.500000 0.000000 0.750000 Na\n0.500000 0.000000 0.250000 Na\n0.000000 0.500000 0.750000 Na\n0.000000 0.500000 0.250000 Na\n0.000000 0.000000 0.225599 Na\n0.500000 0.500000 0.725599 Na\n0.500000 0.500000 0.274401 Na\n0.000000 0.000000 0.774401 Na\n0.686973 0.686973 0.500000 Be\n0.313027 0.313027 0.500000 Be\n0.813027 0.186973 0.000000 Be\n0.186973 0.813027 0.000000 Be\n0.226349 0.226349 0.363203 O\n0.273651 0.726349 0.863203 O\n0.773651 0.773651 0.636797 O\n0.726349 0.273651 0.136797 O\n0.273651 0.726349 0.136797 O\n0.226349 0.226349 0.636797 O\n0.773651 0.773651 0.363203 O\n0.000000 0.000000 0.000000 O\n0.726349 0.273651 0.863203 O\n0.500000 0.500000 0.500000 O\n",
"nsites": 26,
"nelements": 4,
"elements": [
"K",
"Na",
"Be",
"O"
],
"chemical_system": "Be-K-Na-O",
"density": 2.4464364850752065,
"density_atomic": 0.07141782257798827,
"volume": 364.0547843867404,
"volume_molar": 8.432265984340003,
"formula_full": "K4 Na8 Be4 O10",
"formula_reduced": "K2Na4Be2O5",
"formula_anonymous": "A2B2C4D5",
"energy": -131.95558339,
"energy_per_atom": -5.07521474576923,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -125.08558338999998,
"band_gap": 2.6225,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:33.507000Z",
"spacegroup": 136
},
{
"id": "mp-5012",
"created_at": "2022-09-04T14:48:30.765385Z",
"structure_string": "Li4 Si2 O6\n1.0\n2.720000 -4.733696 0.000000\n2.720000 4.733696 0.000000\n0.000000 0.000000 4.719622\nLi Si O\n4 2 6\ndirect\n0.482001 0.829535 0.994299 Li\n0.517999 0.170465 0.494299 Li\n0.170465 0.517999 0.494299 Li\n0.829534 0.482001 0.994299 Li\n0.828277 0.828277 0.499537 Si\n0.171723 0.171723 0.999537 Si\n0.885214 0.885214 0.145415 O\n0.835779 0.545426 0.580826 O\n0.545426 0.835779 0.580826 O\n0.114786 0.114786 0.645415 O\n0.454574 0.164221 0.080826 O\n0.164221 0.454574 0.080826 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Li",
"Si",
"O"
],
"chemical_system": "Li-O-Si",
"density": 2.458383181249841,
"density_atomic": 0.09873582641797486,
"volume": 121.5364314590413,
"volume_molar": 6.0992458142869905,
"formula_full": "Li4 Si2 O6",
"formula_reduced": "Li2SiO3",
"formula_anonymous": "AB2C3",
"energy": -82.76883259,
"energy_per_atom": -6.8974027158333335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -78.64683259,
"band_gap": 5.028600000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:54.238000Z",
"spacegroup": 36
},
{
"id": "mp-1521109",
"created_at": "2022-09-04T14:48:30.667675Z",
"structure_string": "Sr2 Ca2 Y2 Bi2 O12\n1.0\n5.863999 0.000071 0.007336\n0.004247 6.038070 -0.000213\n0.017488 0.005139 8.417659\nSr Ca Y Bi O\n2 2 2 2 12\ndirect\n0.510734 0.549825 0.250066 Sr\n0.489266 0.450175 0.749934 Sr\n0.985932 0.048773 0.248528 Ca\n0.014068 0.951227 0.751472 Ca\n0.500000 0.000000 -0.000000 Y\n0.000000 0.500000 0.500000 Y\n0.000000 0.500000 -0.000000 Bi\n0.500000 0.000000 0.500000 Bi\n0.186128 0.203854 0.937333 O\n0.309713 0.707608 0.553954 O\n0.813872 0.796146 0.062667 O\n0.690287 0.292392 0.446046 O\n0.294212 0.695988 0.949787 O\n0.204580 0.191637 0.563501 O\n0.705788 0.304012 0.050213 O\n0.795420 0.808363 0.436499 O\n0.380685 0.966291 0.258182 O\n0.098191 0.441564 0.242326 O\n0.619315 0.033709 0.741818 O\n0.901809 0.558436 0.757674 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Y",
"Bi",
"O"
],
"chemical_system": "Bi-Ca-O-Sr-Y",
"density": 5.81190260239099,
"density_atomic": 0.06710389959271713,
"volume": 298.0452719050418,
"volume_molar": 8.974352901323174,
"formula_full": "Sr2 Ca2 Y2 Bi2 O12",
"formula_reduced": "SrCaYBiO6",
"formula_anonymous": "ABCDE6",
"energy": -144.32415553,
"energy_per_atom": -7.216207776500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -136.08015553,
"band_gap": 1.8269,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:51.381000Z",
"spacegroup": 2
},
{
"id": "mp-23280",
"created_at": "2022-09-04T14:48:26.010624Z",
"structure_string": "As4 Cl12\n1.0\n4.652758 0.000000 0.000000\n0.000000 10.227273 0.000000\n0.000000 0.000000 12.232531\nAs Cl\n4 12\ndirect\n0.028184 0.698978 0.787635 As\n0.528184 0.801022 0.212365 As\n0.971816 0.198978 0.712365 As\n0.471816 0.301022 0.287635 As\n0.244633 0.529900 0.864061 Cl\n0.744633 0.970100 0.135939 Cl\n0.755367 0.029900 0.635939 Cl\n0.255367 0.470100 0.364061 Cl\n0.236011 0.296289 0.130998 Cl\n0.736011 0.203711 0.869002 Cl\n0.763989 0.796289 0.369002 Cl\n0.263989 0.703711 0.630998 Cl\n0.242114 0.142842 0.374600 Cl\n0.742114 0.357158 0.625400 Cl\n0.757886 0.642842 0.125400 Cl\n0.257886 0.857158 0.874600 Cl\n",
"nsites": 16,
"nelements": 2,
"elements": [
"As",
"Cl"
],
"chemical_system": "As-Cl",
"density": 2.0685869488722526,
"density_atomic": 0.02748737986240693,
"volume": 582.0853089705496,
"volume_molar": 21.908747905929626,
"formula_full": "As4 Cl12",
"formula_reduced": "AsCl3",
"formula_anonymous": "AB3",
"energy": -59.65955589,
"energy_per_atom": -3.728722243125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -52.29155589,
"band_gap": 3.9873,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:37.265000Z",
"spacegroup": 19
},
{
"id": "mp-684668",
"created_at": "2022-09-04T14:39:06.814494Z",
"structure_string": "Ca2 C4\n1.0\n3.897343 0.000000 0.000000\n0.000000 4.407233 0.000000\n0.000000 0.000000 5.904349\nCa C\n2 4\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.500000 Ca\n0.000000 0.886657 0.564468 C\n0.500000 0.613343 0.064468 C\n0.500000 0.386657 0.935532 C\n0.000000 0.113343 0.435532 C\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Ca",
"C"
],
"chemical_system": "C-Ca",
"density": 2.09906746289914,
"density_atomic": 0.059162237387634445,
"volume": 101.41604281608974,
"volume_molar": 10.17902808601132,
"formula_full": "Ca2 C4",
"formula_reduced": "CaC2",
"formula_anonymous": "AB2",
"energy": -40.51475759,
"energy_per_atom": -6.752459598333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -40.51475759,
"band_gap": 2.8643,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.678000Z",
"spacegroup": 58
},
{
"id": "mp-1244921",
"created_at": "2022-09-04T14:48:31.120321Z",
"structure_string": "Zn50 S50\n1.0\n13.017788 -0.051732 -0.773331\n-0.003545 14.269960 0.920065\n-0.764031 0.924506 13.003908\nZn S\n50 50\ndirect\n0.407023 0.289109 0.090411 Zn\n0.503683 0.311117 0.457761 Zn\n0.526822 0.372910 0.194750 Zn\n0.049332 0.844098 0.067791 Zn\n0.571577 0.065342 0.580597 Zn\n0.578076 0.729617 0.028324 Zn\n0.665969 0.952252 0.174232 Zn\n0.873768 0.329562 0.414692 Zn\n0.700310 0.968217 0.727426 Zn\n0.291948 0.837191 0.035880 Zn\n0.522957 0.988793 0.351958 Zn\n0.909474 0.241037 0.896158 Zn\n0.250393 0.605641 0.640273 Zn\n0.838465 0.705720 0.215136 Zn\n0.774426 0.422061 0.753619 Zn\n0.586021 0.384763 0.913148 Zn\n0.393321 0.687368 0.049141 Zn\n0.840977 0.099548 0.580166 Zn\n0.983841 0.194823 0.167352 Zn\n0.488447 0.693935 0.860075 Zn\n0.187772 0.948875 0.292526 Zn\n0.276690 0.867312 0.691972 Zn\n0.735929 0.542889 0.939367 Zn\n0.963620 0.104085 0.374976 Zn\n0.537608 0.570552 0.366494 Zn\n0.989550 0.854991 0.312730 Zn\n0.748229 0.915905 0.931587 Zn\n0.997704 0.452868 0.438961 Zn\n0.599953 0.579952 0.648679 Zn\n0.257786 0.105632 0.862744 Zn\n0.103810 0.877921 0.464301 Zn\n0.393110 0.261540 0.733844 Zn\n0.731272 0.117539 0.332492 Zn\n0.145434 0.109231 0.008566 Zn\n0.669801 0.764524 0.820819 Zn\n0.558718 0.896321 0.836710 Zn\n0.725370 0.783006 0.381428 Zn\n0.164807 0.659117 0.339314 Zn\n0.320040 0.448235 0.900056 Zn\n0.249394 0.227051 0.279581 Zn\n0.921605 0.643426 0.714993 Zn\n0.296123 0.827136 0.419482 Zn\n0.017863 0.443378 0.731491 Zn\n0.995670 0.920380 0.693685 Zn\n0.597726 0.888420 0.569951 Zn\n0.810947 0.344258 0.024068 Zn\n0.813885 0.576390 0.510754 Zn\n0.217826 0.637591 0.893607 Zn\n0.119111 0.215839 0.815005 Zn\n0.273158 0.432120 0.431402 Zn\n0.359885 0.984436 0.932096 S\n0.639172 0.187008 0.456162 S\n0.679002 0.424334 0.068587 S\n0.324491 0.710993 0.760747 S\n0.326085 0.281627 0.424149 S\n0.808183 0.865305 0.249633 S\n0.413155 0.029928 0.470707 S\n0.136472 0.957439 0.608004 S\n0.951261 0.100161 0.019884 S\n0.588263 0.420414 0.350619 S\n0.179224 0.508214 0.779726 S\n0.880433 0.524731 0.842500 S\n0.022039 0.765435 0.772269 S\n0.576913 0.549729 0.824866 S\n0.177520 0.716697 0.502565 S\n0.982985 0.319732 0.037768 S\n0.181988 0.951378 0.105846 S\n0.423202 0.319438 0.898757 S\n0.604394 0.892534 0.026483 S\n0.765351 0.247036 0.541046 S\n0.462289 0.613828 0.515289 S\n0.970388 0.287301 0.737935 S\n0.107807 0.115328 0.296123 S\n0.241468 0.192620 0.698090 S\n0.254351 0.215809 0.111073 S\n0.985311 0.553138 0.580791 S\n0.416451 0.645580 0.238246 S\n0.677884 0.739697 0.650177 S\n0.310026 0.539910 0.026288 S\n0.366056 0.503020 0.571576 S\n0.310304 0.742642 0.275644 S\n0.016635 0.729982 0.209892 S\n0.567662 0.835541 0.404330 S\n0.910106 0.957797 0.011490 S\n0.813991 0.742038 0.576386 S\n0.846092 0.010923 0.447579 S\n0.876603 0.018508 0.738821 S\n0.737454 0.627885 0.341935 S\n0.130740 0.500469 0.339755 S\n0.702918 0.474481 0.591369 S\n0.758471 0.667427 0.048697 S\n0.401247 0.893390 0.553591 S\n0.552034 0.152739 0.713483 S\n0.112619 0.762894 0.920566 S\n0.825618 0.757712 0.934737 S\n0.590996 0.079510 0.220382 S\n0.399214 0.960837 0.787456 S\n0.727646 0.293164 0.863175 S\n0.533837 0.297228 0.645611 S\n0.852674 0.230737 0.278099 S\n",
"nsites": 100,
"nelements": 2,
"elements": [
"Zn",
"S"
],
"chemical_system": "S-Zn",
"density": 3.377444643154488,
"density_atomic": 0.04173307150052973,
"volume": 2396.181167703668,
"volume_molar": 14.430140278372658,
"formula_full": "Zn50 S50",
"formula_reduced": "ZnS",
"formula_anonymous": "AB",
"energy": -332.01503896,
"energy_per_atom": -3.3201503896,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -306.86503896,
"band_gap": 1.0343,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:57.620000Z",
"spacegroup": 1
},
{
"id": "mp-1112353",
"created_at": "2022-09-04T14:39:06.974235Z",
"structure_string": "Cs3 Sb1 Cl6\n1.0\n0.000000 5.938787 5.938787\n5.938787 0.000000 5.938787\n5.938787 5.938787 0.000000\nCs Sb Cl\n3 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Cs\n0.000000 0.000000 0.000000 Sb\n0.775409 0.224591 0.224591 Cl\n0.224591 0.224591 0.775409 Cl\n0.224591 0.775409 0.775409 Cl\n0.224591 0.775409 0.224591 Cl\n0.775409 0.224591 0.775409 Cl\n0.775409 0.775409 0.224591 Cl\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Cs",
"Sb",
"Cl"
],
"chemical_system": "Cl-Cs-Sb",
"density": 2.90633028369949,
"density_atomic": 0.023871337706667915,
"volume": 418.9124263952216,
"volume_molar": 25.227495978651643,
"formula_full": "Cs3 Sb1 Cl6",
"formula_reduced": "Cs3SbCl6",
"formula_anonymous": "AB3C6",
"energy": -36.95694333,
"energy_per_atom": -3.695694333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -33.27294333,
"band_gap": 3.4949,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41.456000Z",
"spacegroup": 225
}
]
}