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=-formula_reduced&page=119",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formula_reduced&page=117",
"results": [
{
"id": "mp-1195256",
"created_at": "2022-09-04T14:44:58.436577Z",
"structure_string": "Zr12 Sb28 Pd4\n1.0\n3.990836 0.000000 0.000000\n0.000000 14.727074 0.000000\n0.000000 0.000000 17.793034\nZr Sb Pd\n12 28 4\ndirect\n0.250000 0.310634 0.846475 Zr\n0.250000 0.189366 0.346475 Zr\n0.750000 0.689366 0.153525 Zr\n0.750000 0.810634 0.653525 Zr\n0.250000 0.029359 0.869374 Zr\n0.250000 0.470641 0.369374 Zr\n0.750000 0.970641 0.130626 Zr\n0.750000 0.529359 0.630626 Zr\n0.250000 0.588831 0.891803 Zr\n0.250000 0.911169 0.391803 Zr\n0.750000 0.411169 0.108197 Zr\n0.750000 0.088831 0.608197 Zr\n0.250000 0.195242 0.518706 Sb\n0.250000 0.304758 0.018706 Sb\n0.750000 0.804758 0.481294 Sb\n0.750000 0.695242 0.981294 Sb\n0.250000 0.429889 0.536042 Sb\n0.250000 0.070111 0.036042 Sb\n0.750000 0.570111 0.463958 Sb\n0.750000 0.929889 0.963958 Sb\n0.250000 0.939398 0.571313 Sb\n0.250000 0.560602 0.071313 Sb\n0.750000 0.060602 0.428687 Sb\n0.750000 0.439398 0.928687 Sb\n0.250000 0.676135 0.592976 Sb\n0.250000 0.823865 0.092976 Sb\n0.750000 0.323865 0.407024 Sb\n0.750000 0.176135 0.907024 Sb\n0.250000 0.147075 0.727957 Sb\n0.250000 0.352925 0.227957 Sb\n0.750000 0.852925 0.272043 Sb\n0.750000 0.647075 0.772043 Sb\n0.250000 0.480576 0.748723 Sb\n0.250000 0.019424 0.248723 Sb\n0.750000 0.519424 0.251277 Sb\n0.750000 0.980576 0.751277 Sb\n0.250000 0.819891 0.783761 Sb\n0.250000 0.680109 0.283761 Sb\n0.750000 0.180109 0.216239 Sb\n0.750000 0.319891 0.716239 Sb\n0.250000 0.809703 0.934399 Pd\n0.250000 0.690297 0.434399 Pd\n0.750000 0.190297 0.065601 Pd\n0.750000 0.309703 0.565601 Pd\n",
"nsites": 44,
"nelements": 3,
"elements": [
"Zr",
"Sb",
"Pd"
],
"chemical_system": "Pd-Sb-Zr",
"density": 7.82770857102495,
"density_atomic": 0.04207482493288546,
"volume": 1045.7559852045833,
"volume_molar": 14.312931235260178,
"formula_full": "Zr12 Sb28 Pd4",
"formula_reduced": "Zr3Sb7Pd",
"formula_anonymous": "AB3C7",
"energy": -268.22939763,
"energy_per_atom": -6.0961226734090905,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -262.85339763,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0018481,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:44.527000Z",
"spacegroup": 62
},
{
"id": "mp-1207448",
"created_at": "2022-09-04T14:45:53.034820Z",
"structure_string": "Zr6 Sb8 Pt6\n1.0\n-4.745206 4.745206 4.745206\n4.745206 -4.745206 4.745206\n4.745206 4.745206 -4.745206\nZr Sb Pt\n6 8 6\ndirect\n0.625000 0.375000 0.250000 Zr\n0.875000 0.125000 0.750000 Zr\n0.375000 0.250000 0.625000 Zr\n0.125000 0.750000 0.875000 Zr\n0.250000 0.625000 0.375000 Zr\n0.750000 0.875000 0.125000 Zr\n0.184897 0.184897 0.184897 Sb\n0.315103 0.500000 0.000000 Sb\n0.000000 0.315103 0.500000 Sb\n0.684897 0.684897 0.684897 Sb\n0.500000 0.000000 0.315103 Sb\n0.815103 0.500000 0.000000 Sb\n0.500000 0.000000 0.815103 Sb\n0.000000 0.815103 0.500000 Sb\n0.125000 0.875000 0.250000 Pt\n0.375000 0.625000 0.750000 Pt\n0.875000 0.250000 0.125000 Pt\n0.625000 0.750000 0.375000 Pt\n0.250000 0.125000 0.875000 Pt\n0.750000 0.375000 0.625000 Pt\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Zr",
"Sb",
"Pt"
],
"chemical_system": "Pt-Sb-Zr",
"density": 10.458931854084438,
"density_atomic": 0.046795575398978426,
"volume": 427.3908340581407,
"volume_molar": 12.869038811159626,
"formula_full": "Zr6 Sb8 Pt6",
"formula_reduced": "Zr3Sb4Pt3",
"formula_anonymous": "A3B3C4",
"energy": -138.25248811,
"energy_per_atom": -6.9126244055,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -136.71648811,
"band_gap": 0.7934000000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0049938,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:12.790000Z",
"spacegroup": 220
},
{
"id": "mp-1188056",
"created_at": "2022-09-04T14:44:18.740416Z",
"structure_string": "Zr6 Sb2\n1.0\n3.145369 -5.447939 0.000000\n3.145369 5.447939 0.000000\n0.000000 0.000000 5.207531\nZr Sb\n6 2\ndirect\n0.166249 0.332498 0.250000 Zr\n0.667502 0.833751 0.250000 Zr\n0.166249 0.833751 0.250000 Zr\n0.833751 0.667502 0.750000 Zr\n0.332498 0.166249 0.750000 Zr\n0.833751 0.166249 0.750000 Zr\n0.333333 0.666667 0.750000 Sb\n0.666667 0.333333 0.250000 Sb\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Zr",
"Sb"
],
"chemical_system": "Sb-Zr",
"density": 7.358430739505846,
"density_atomic": 0.04482541190528727,
"volume": 178.47019491763731,
"volume_molar": 13.434657940733107,
"formula_full": "Zr6 Sb2",
"formula_reduced": "Zr3Sb",
"formula_anonymous": "AB3",
"energy": -63.05986568,
"energy_per_atom": -7.88248321,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -62.67586568,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0793598,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:34.887000Z",
"spacegroup": 194
},
{
"id": "mp-1105139",
"created_at": "2022-09-04T14:44:27.352482Z",
"structure_string": "Zr12 Sb4\n1.0\n-5.719655 5.719655 2.858735\n5.719655 -5.719655 2.858735\n5.719655 5.719655 -2.858735\nZr Sb\n12 4\ndirect\n0.319991 0.133255 0.024314 Zr\n0.108941 0.295677 0.975686 Zr\n0.704323 0.680009 0.813264 Zr\n0.866745 0.891059 0.186736 Zr\n0.665472 0.998765 0.618392 Zr\n0.380373 0.047080 0.381608 Zr\n0.952920 0.334528 0.333293 Zr\n0.001235 0.619627 0.666707 Zr\n0.545471 0.947486 0.969005 Zr\n0.978481 0.576465 0.030995 Zr\n0.423535 0.454529 0.402015 Zr\n0.052514 0.021519 0.597985 Zr\n0.235400 0.491141 0.675565 Sb\n0.815577 0.559836 0.324435 Sb\n0.440164 0.764600 0.255741 Sb\n0.508859 0.184423 0.744259 Sb\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Zr",
"Sb"
],
"chemical_system": "Sb-Zr",
"density": 7.021135307420084,
"density_atomic": 0.042770706600276626,
"volume": 374.08781083585177,
"volume_molar": 14.080059084085955,
"formula_full": "Zr12 Sb4",
"formula_reduced": "Zr3Sb",
"formula_anonymous": "AB3",
"energy": -127.81784911,
"energy_per_atom": -7.988615569375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -127.04984911,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002361,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:38.072000Z",
"spacegroup": 82
},
{
"id": "mp-1329763",
"created_at": "2022-09-04T14:42:07.980910Z",
"structure_string": "Zr24 S32\n1.0\n7.316870 0.000000 0.000000\n-3.643111 6.386460 0.000000\n-0.096434 -4.136488 23.970935\nZr S\n24 32\ndirect\n0.246157 0.106665 0.627356 Zr\n0.259579 0.622846 0.621593 Zr\n0.000000 0.000000 0.500000 Zr\n0.005649 0.234713 0.255268 Zr\n0.500000 0.500000 0.500000 Zr\n0.000000 0.500000 0.500000 Zr\n0.753843 0.893335 0.372644 Zr\n0.782875 0.642995 0.625880 Zr\n0.008343 0.781492 0.248727 Zr\n0.464378 0.237147 0.248139 Zr\n0.740421 0.377154 0.378407 Zr\n0.740520 0.348964 0.877398 Zr\n0.259480 0.651036 0.122602 Zr\n0.217125 0.357005 0.374120 Zr\n0.500000 0.000000 0.000000 Zr\n0.000000 0.000000 0.000000 Zr\n0.744109 0.883950 0.873017 Zr\n0.255891 0.116050 0.126983 Zr\n0.724190 0.115397 0.122616 Zr\n0.500000 0.500000 0.000000 Zr\n0.994351 0.765287 0.744732 Zr\n0.535622 0.762853 0.751861 Zr\n0.275810 0.884603 0.877384 Zr\n0.991657 0.218508 0.751273 Zr\n0.630896 0.815625 0.562535 S\n0.844685 0.175563 0.442766 S\n0.115211 0.302952 0.564580 S\n0.369405 0.683086 0.435062 S\n0.112901 0.561994 0.311887 S\n0.630595 0.316914 0.564938 S\n0.155315 0.824437 0.557234 S\n0.619757 0.071389 0.312028 S\n0.884789 0.697048 0.435420 S\n0.378581 0.924693 0.192083 S\n0.871083 0.435682 0.189210 S\n0.128864 0.043850 0.319487 S\n0.630403 0.321938 0.061233 S\n0.369104 0.184375 0.437465 S\n0.370240 0.442496 0.185409 S\n0.613968 0.565043 0.311012 S\n0.881359 0.683029 0.936926 S\n0.115192 0.808160 0.061645 S\n0.368963 0.196258 0.936041 S\n0.631037 0.803742 0.063959 S\n0.131336 0.058324 0.814306 S\n0.868664 0.941676 0.185694 S\n0.884808 0.191840 0.938355 S\n0.118641 0.316971 0.063074 S\n0.629760 0.557504 0.814591 S\n0.386032 0.434957 0.688988 S\n0.871136 0.956150 0.680513 S\n0.128917 0.564318 0.810790 S\n0.369597 0.678062 0.938767 S\n0.380243 0.928611 0.687972 S\n0.621419 0.075307 0.807917 S\n0.887099 0.438006 0.688113 S\n",
"nsites": 56,
"nelements": 2,
"elements": [
"Zr",
"S"
],
"chemical_system": "S-Zr",
"density": 4.766736650354742,
"density_atomic": 0.0499939575822406,
"volume": 1120.1353665166314,
"volume_molar": 12.045737227530974,
"formula_full": "Zr24 S32",
"formula_reduced": "Zr3S4",
"formula_anonymous": "A3B4",
"energy": -410.94764501,
"energy_per_atom": -7.338350803749999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -394.85164501,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0477223,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:40.547000Z",
"spacegroup": 2
},
{
"id": "mp-684749",
"created_at": "2022-09-04T14:42:42.420004Z",
"structure_string": "Zr24 S32\n1.0\n6.373144 0.035192 3.666188\n2.148447 6.009159 3.682060\n-0.003469 0.075257 29.335036\nZr S\n24 32\ndirect\n0.987864 0.000870 0.997644 Zr\n0.484859 0.002764 0.003407 Zr\n0.000000 0.500000 0.125000 Zr\n0.984332 0.016185 0.369732 Zr\n0.000000 0.000000 0.125000 Zr\n0.500000 0.500000 0.125000 Zr\n0.012136 0.999130 0.252356 Zr\n0.986000 0.534634 0.999120 Zr\n0.521875 0.005796 0.376273 Zr\n0.520909 0.460655 0.376861 Zr\n0.515141 0.997236 0.246593 Zr\n0.985842 0.995317 0.747602 Zr\n0.014158 0.004683 0.502398 Zr\n0.014000 0.465366 0.250880 Zr\n0.000000 0.000000 0.625000 Zr\n0.500000 0.500000 0.625000 Zr\n0.512857 0.990143 0.751983 Zr\n0.487143 0.009857 0.498017 Zr\n0.013823 0.469422 0.502384 Zr\n0.500000 0.000000 0.625000 Zr\n0.015668 0.983815 0.880268 Zr\n0.479091 0.539345 0.873139 Zr\n0.986177 0.530578 0.747616 Zr\n0.478125 0.994204 0.873727 Zr\n0.247265 0.255966 0.062465 S\n0.273644 0.230217 0.182234 S\n0.252320 0.744371 0.060420 S\n0.248743 0.739530 0.189938 S\n0.260980 0.236675 0.313113 S\n0.751257 0.260470 0.060062 S\n0.726356 0.769783 0.067766 S\n0.263659 0.743812 0.312972 S\n0.747680 0.255629 0.189580 S\n0.238195 0.262746 0.432917 S\n0.253808 0.749503 0.435790 S\n0.734474 0.267838 0.305513 S\n0.252767 0.252869 0.563767 S\n0.752735 0.744034 0.187535 S\n0.757664 0.241057 0.439591 S\n0.762087 0.735993 0.313988 S\n0.238596 0.255210 0.688074 S\n0.254612 0.738482 0.563355 S\n0.263336 0.741044 0.688959 S\n0.736664 0.258956 0.561041 S\n0.241295 0.259948 0.810694 S\n0.758705 0.740052 0.439306 S\n0.745388 0.261518 0.686645 S\n0.761404 0.744790 0.561926 S\n0.242336 0.758943 0.810409 S\n0.237913 0.264007 0.936012 S\n0.265526 0.732162 0.944487 S\n0.746192 0.250497 0.814210 S\n0.747233 0.747131 0.686233 S\n0.736341 0.256188 0.937028 S\n0.761805 0.737254 0.817083 S\n0.739020 0.763325 0.936887 S\n",
"nsites": 56,
"nelements": 2,
"elements": [
"Zr",
"S"
],
"chemical_system": "S-Zr",
"density": 4.76673582724221,
"density_atomic": 0.04999394894936321,
"volume": 1120.1355599398653,
"volume_molar": 12.045739307570154,
"formula_full": "Zr24 S32",
"formula_reduced": "Zr3S4",
"formula_anonymous": "A3B4",
"energy": -441.74525475,
"energy_per_atom": -7.888308120535714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -425.64925475,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0720705,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:47.974000Z",
"spacegroup": 2
},
{
"id": "mp-1103820",
"created_at": "2022-09-04T14:40:39.946701Z",
"structure_string": "Zr6 S8\n1.0\n0.000000 5.390498 5.390498\n5.390498 0.000000 5.390498\n5.390498 5.390498 0.000000\nZr S\n6 8\ndirect\n0.125000 0.625000 0.625000 Zr\n0.625000 0.125000 0.625000 Zr\n0.625000 0.625000 0.125000 Zr\n0.625000 0.625000 0.625000 Zr\n0.250000 0.250000 0.250000 Zr\n0.000000 0.000000 0.000000 Zr\n0.857585 0.380805 0.380805 S\n0.380805 0.857585 0.380805 S\n0.380805 0.380805 0.857585 S\n0.380805 0.380805 0.380805 S\n0.392415 0.869195 0.869195 S\n0.869195 0.392415 0.869195 S\n0.869195 0.869195 0.392415 S\n0.869195 0.869195 0.869195 S\n",
"nsites": 14,
"nelements": 2,
"elements": [
"Zr",
"S"
],
"chemical_system": "S-Zr",
"density": 4.261034140165427,
"density_atomic": 0.044690104716411376,
"volume": 313.26845369549636,
"volume_molar": 13.47533374158444,
"formula_full": "Zr6 S8",
"formula_reduced": "Zr3S4",
"formula_anonymous": "A3B4",
"energy": -106.4106337,
"energy_per_atom": -7.60075955,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -102.3866337,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0041958,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:03.332000Z",
"spacegroup": 227
},
{
"id": "mp-1215543",
"created_at": "2022-09-04T14:40:21.372194Z",
"structure_string": "Zr3 S4\n1.0\n3.672248 -5.116990 0.000000\n3.672248 5.116990 0.000000\n0.000000 0.000000 3.691930\nZr S\n3 4\ndirect\n0.500000 0.000000 0.500000 Zr\n0.000000 0.500000 0.500000 Zr\n0.000000 0.000000 0.000000 Zr\n0.255612 0.255612 0.500000 S\n0.744388 0.744388 0.500000 S\n0.738791 0.261209 0.000000 S\n0.261209 0.738791 0.000000 S\n",
"nsites": 7,
"nelements": 2,
"elements": [
"Zr",
"S"
],
"chemical_system": "S-Zr",
"density": 4.810294396736151,
"density_atomic": 0.05045079509702299,
"volume": 138.7490521514706,
"volume_molar": 11.936661748181956,
"formula_full": "Zr3 S4",
"formula_reduced": "Zr3S4",
"formula_anonymous": "A3B4",
"energy": -55.14976069,
"energy_per_atom": -7.878537241428572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -53.13776069,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.63e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:04.276000Z",
"spacegroup": 65
},
{
"id": "mp-684711",
"created_at": "2022-09-04T14:47:42.177920Z",
"structure_string": "Zr15 S20\n1.0\n1.784127 30.599044 0.000000\n-1.784127 30.599044 0.000000\n0.000000 0.066904 6.369644\nZr S\n15 20\ndirect\n0.349965 0.349965 0.934948 Zr\n0.750505 0.750505 0.718106 Zr\n0.150448 0.150448 0.539188 Zr\n0.050346 0.050346 0.846737 Zr\n0.549954 0.549954 0.353281 Zr\n0.450046 0.450046 0.646719 Zr\n0.949654 0.949654 0.153263 Zr\n0.400672 0.400672 0.297023 Zr\n0.849552 0.849552 0.460812 Zr\n0.249495 0.249495 0.281894 Zr\n0.699973 0.699973 0.408383 Zr\n0.650035 0.650035 0.065052 Zr\n0.599328 0.599328 0.702977 Zr\n0.500000 0.500000 0.000000 Zr\n0.300027 0.300027 0.591617 Zr\n0.076502 0.076502 0.504725 S\n0.475519 0.475519 0.326549 S\n0.375954 0.375954 0.622579 S\n0.875891 0.875891 0.110874 S\n0.777922 0.777922 0.390967 S\n0.273548 0.273548 0.915487 S\n0.726452 0.726452 0.084513 S\n0.177290 0.177290 0.205516 S\n0.674652 0.674652 0.731079 S\n0.124109 0.124109 0.889126 S\n0.575405 0.575405 0.030914 S\n0.023829 0.023829 0.190460 S\n0.524481 0.524481 0.673451 S\n0.976171 0.976171 0.809540 S\n0.424595 0.424595 0.969086 S\n0.923498 0.923498 0.495275 S\n0.822710 0.822710 0.794484 S\n0.325348 0.325348 0.268921 S\n0.222078 0.222078 0.609033 S\n0.624046 0.624046 0.377421 S\n",
"nsites": 35,
"nelements": 2,
"elements": [
"Zr",
"S"
],
"chemical_system": "S-Zr",
"density": 4.798360863709186,
"density_atomic": 0.05032563514216959,
"volume": 695.470606602882,
"volume_molar": 11.966348249728973,
"formula_full": "Zr15 S20",
"formula_reduced": "Zr3S4",
"formula_anonymous": "A3B4",
"energy": -252.17406393,
"energy_per_atom": -7.204973255142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -242.11406393,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.6627696,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:19.569000Z",
"spacegroup": 12
},
{
"id": "mp-1215419",
"created_at": "2022-09-04T14:47:25.106925Z",
"structure_string": "Zr3 S2\n1.0\n3.869471 -2.902538 0.000000\n3.869471 2.902538 0.000000\n1.692241 0.000000 4.531429\nZr S\n3 2\ndirect\n0.161273 0.838727 0.500000 Zr\n0.500000 0.161273 0.838727 Zr\n0.838727 0.500000 0.161273 Zr\n0.334977 0.334977 0.334977 S\n0.665023 0.665023 0.665023 S\n",
"nsites": 5,
"nelements": 2,
"elements": [
"Zr",
"S"
],
"chemical_system": "S-Zr",
"density": 5.510825105564115,
"density_atomic": 0.04912191831445294,
"volume": 101.7875557707784,
"volume_molar": 12.259579769359556,
"formula_full": "Zr3 S2",
"formula_reduced": "Zr3S2",
"formula_anonymous": "A2B3",
"energy": -40.21010824,
"energy_per_atom": -8.042021647999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -39.20410824,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 8.85e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:08.405000Z",
"spacegroup": 155
},
{
"id": "mp-1188005",
"created_at": "2022-09-04T14:44:00.106941Z",
"structure_string": "Zr3 S1\n1.0\n4.271621 0.000000 0.000000\n0.000000 4.271621 0.000000\n0.000000 0.000000 4.271621\nZr S\n3 1\ndirect\n0.000000 0.500000 0.500000 Zr\n0.500000 0.000000 0.500000 Zr\n0.500000 0.500000 0.000000 Zr\n0.000000 0.000000 0.000000 S\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Zr",
"S"
],
"chemical_system": "S-Zr",
"density": 6.513568106794313,
"density_atomic": 0.05131943337249676,
"volume": 77.9431832570406,
"volume_molar": 11.734620521409346,
"formula_full": "Zr3 S1",
"formula_reduced": "Zr3S",
"formula_anonymous": "AB3",
"energy": -31.13513476,
"energy_per_atom": -7.78378369,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -30.63213476,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003905,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:37.595000Z",
"spacegroup": 221
},
{
"id": "mp-2626",
"created_at": "2022-09-04T14:48:23.286765Z",
"structure_string": "Zr6 Rh10\n1.0\n3.530067 -4.402668 0.000000\n3.530067 4.402668 0.000000\n0.000000 0.000000 8.722453\nZr Rh\n6 10\ndirect\n0.565515 0.565515 0.750000 Zr\n0.434485 0.434485 0.250000 Zr\n0.791663 0.208337 0.500000 Zr\n0.208337 0.791663 0.000000 Zr\n0.208337 0.791663 0.500000 Zr\n0.791663 0.208337 0.000000 Zr\n0.711692 0.711692 0.026888 Rh\n0.711692 0.711692 0.473112 Rh\n0.288308 0.288308 0.973112 Rh\n0.288308 0.288308 0.526888 Rh\n0.493773 0.024967 0.750000 Rh\n0.506227 0.975033 0.250000 Rh\n0.013107 0.013107 0.250000 Rh\n0.986893 0.986893 0.750000 Rh\n0.024967 0.493773 0.750000 Rh\n0.975033 0.506227 0.250000 Rh\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Zr",
"Rh"
],
"chemical_system": "Rh-Zr",
"density": 9.65489887076702,
"density_atomic": 0.059013648238464576,
"volume": 271.1237226911747,
"volume_molar": 10.204657633884125,
"formula_full": "Zr6 Rh10",
"formula_reduced": "Zr3Rh5",
"formula_anonymous": "A3B5",
"energy": -137.68306868,
"energy_per_atom": -8.6051917925,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -137.68306868,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003841,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:11.555000Z",
"spacegroup": 63
}
]
}