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=-formation_energy&page=12133",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formation_energy&page=12131",
"results": [
{
"id": "mp-1521089",
"created_at": "2022-09-04T14:43:21.206552Z",
"structure_string": "Sr1 Ca1 Zr1 Nb1 O6\n1.0\n-0.000000 -4.125134 -4.125134\n4.125134 0.000000 -4.125134\n4.125134 -4.125134 0.000000\nSr Ca Zr Nb O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Sr\n0.250000 0.250000 0.250000 Ca\n0.500000 0.500000 0.500000 Zr\n0.000000 0.000000 0.000000 Nb\n0.754152 0.245848 0.245848 O\n0.245848 0.754152 0.754152 O\n0.754152 0.245848 0.754152 O\n0.245848 0.754152 0.245848 O\n0.754152 0.754152 0.245848 O\n0.245848 0.245848 0.754152 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Zr",
"Nb",
"O"
],
"chemical_system": "Ca-Nb-O-Sr-Zr",
"density": 4.8236804574181,
"density_atomic": 0.0712288319161765,
"volume": 140.39258725691582,
"volume_molar": 8.454639221217294,
"formula_full": "Sr1 Ca1 Zr1 Nb1 O6",
"formula_reduced": "SrCaZrNbO6",
"formula_anonymous": "ABCDE6",
"energy": -85.14410683,
"energy_per_atom": -8.514410683,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -81.02210682999998,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008217,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:15.428000Z",
"spacegroup": 216
},
{
"id": "mp-771940",
"created_at": "2022-09-04T14:43:20.591969Z",
"structure_string": "Cr1 Ni5 P6 O24\n1.0\n7.286200 -4.304587 0.000000\n7.286200 4.304587 0.000000\n4.743109 0.000000 7.008644\nCr Ni P O\n1 5 6 24\ndirect\n0.858366 0.858366 0.858366 Cr\n0.001292 0.001292 0.001292 Ni\n0.359389 0.359389 0.359389 Ni\n0.500363 0.500363 0.500363 Ni\n0.142104 0.142104 0.142104 Ni\n0.641561 0.641561 0.641561 Ni\n0.749723 0.044497 0.455687 P\n0.044497 0.455687 0.749723 P\n0.455687 0.749723 0.044497 P\n0.546528 0.250240 0.953376 P\n0.953376 0.546528 0.250240 P\n0.250240 0.953376 0.546528 P\n0.893556 0.493110 0.675668 O\n0.493110 0.675668 0.893556 O\n0.675668 0.893556 0.493110 O\n0.907708 0.057081 0.257214 O\n0.825793 0.993947 0.613963 O\n0.594806 0.242548 0.450701 O\n0.057081 0.257214 0.907708 O\n0.242548 0.450701 0.594806 O\n0.393457 0.180367 0.988274 O\n0.450701 0.594806 0.242548 O\n0.749134 0.089021 0.932710 O\n0.988274 0.393457 0.180367 O\n0.993947 0.613963 0.825793 O\n0.257214 0.907708 0.057081 O\n0.562553 0.405286 0.752461 O\n0.613963 0.825793 0.993947 O\n0.752461 0.562553 0.405286 O\n0.932710 0.749134 0.089021 O\n0.405286 0.752461 0.562553 O\n0.180367 0.988274 0.393457 O\n0.089021 0.932710 0.749134 O\n0.314709 0.108019 0.514800 O\n0.514800 0.314709 0.108019 O\n0.108019 0.514800 0.314709 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Cr",
"Ni",
"P",
"O"
],
"chemical_system": "Cr-Ni-O-P",
"density": 3.4570992205087676,
"density_atomic": 0.08188529660073611,
"volume": 439.63936743774804,
"volume_molar": 7.35436153985411,
"formula_full": "Cr1 Ni5 P6 O24",
"formula_reduced": "CrNi5(PO4)6",
"formula_anonymous": "AB5C6D24",
"energy": -263.43867686,
"energy_per_atom": -7.317741023888889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -232.24667686,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:08.462000Z",
"spacegroup": 146
},
{
"id": "mp-760322",
"created_at": "2022-09-04T14:43:20.594329Z",
"structure_string": "Li8 V6 P16 O58\n1.0\n4.901075 8.476402 0.000000\n-4.901075 8.476402 0.000000\n0.000000 0.011309 13.956523\nLi V P O\n8 6 16 58\ndirect\n0.318740 0.908967 0.691122 Li\n0.909796 0.772412 0.689598 Li\n0.774737 0.321869 0.692044 Li\n0.091033 0.681260 0.308878 Li\n0.905851 0.322524 0.189879 Li\n0.227588 0.090204 0.310402 Li\n0.678131 0.225263 0.307956 Li\n0.677476 0.094149 0.810121 Li\n0.999447 0.568054 0.502123 V\n0.004927 0.432446 0.993700 V\n0.428615 0.571385 0.000000 V\n0.563929 0.436071 0.500000 V\n0.431946 0.000553 0.497877 V\n0.567554 0.995073 0.006300 V\n0.317153 0.913266 0.907822 P\n0.314183 0.769793 0.406230 P\n0.769817 0.914060 0.408469 P\n0.664713 0.667761 0.623330 P\n0.668591 0.660665 0.121860 P\n0.911145 0.773120 0.907944 P\n0.086734 0.682847 0.092178 P\n0.768504 0.319633 0.908807 P\n0.230207 0.685817 0.593770 P\n0.911596 0.320490 0.407462 P\n0.085940 0.230183 0.591531 P\n0.332239 0.335287 0.376670 P\n0.339335 0.331409 0.878140 P\n0.226880 0.088855 0.092056 P\n0.680367 0.231496 0.091193 P\n0.679510 0.088404 0.592538 P\n0.237440 0.008348 0.183757 O\n0.335992 0.915445 0.407664 O\n0.244792 0.763661 0.681038 O\n0.342809 0.744037 0.916388 O\n0.476992 0.906389 0.929576 O\n0.512437 0.812313 0.583397 O\n0.617822 0.904763 0.426550 O\n0.757994 0.003623 0.683971 O\n0.742014 0.918773 0.912909 O\n0.520656 0.663263 0.075448 O\n0.477014 0.617908 0.427497 O\n0.665889 0.813468 0.077382 O\n0.667790 0.657192 0.730200 O\n0.667269 0.662434 0.227930 O\n0.812502 0.673993 0.584089 O\n0.616732 0.477719 0.926028 O\n0.670579 0.512297 0.579185 O\n0.915547 0.745672 0.410890 O\n0.997717 0.793433 0.000335 O\n0.006337 0.753645 0.183454 O\n0.991652 0.762560 0.816243 O\n0.902133 0.619821 0.927338 O\n0.819094 0.512065 0.080528 O\n0.084555 0.664008 0.592336 O\n0.898482 0.480022 0.425707 O\n0.744826 0.336304 0.410684 O\n0.208372 0.791628 0.500000 O\n0.236339 0.755208 0.318962 O\n0.758987 0.240536 0.181082 O\n0.255963 0.657191 0.083612 O\n0.093611 0.523008 0.070424 O\n0.913340 0.343086 0.913966 O\n0.187687 0.487563 0.416603 O\n0.095237 0.382178 0.573450 O\n0.993335 0.238715 0.677724 O\n0.996377 0.242006 0.316029 O\n0.005308 0.206446 0.495779 O\n0.081227 0.257986 0.087091 O\n0.336737 0.479344 0.924552 O\n0.382092 0.522986 0.572503 O\n0.186532 0.334111 0.922618 O\n0.337566 0.332731 0.772070 O\n0.342808 0.332210 0.269800 O\n0.326007 0.187498 0.415911 O\n0.522281 0.383268 0.073972 O\n0.487703 0.329421 0.420815 O\n0.254328 0.084453 0.589110 O\n0.206567 0.002283 0.999665 O\n0.246355 0.993663 0.816546 O\n0.380179 0.097867 0.072662 O\n0.487935 0.180906 0.919472 O\n0.519978 0.101518 0.574293 O\n0.663696 0.255174 0.589316 O\n0.759464 0.241013 0.818918 O\n0.792348 0.207652 0.000000 O\n0.656914 0.086660 0.086034 O\n0.761285 0.006665 0.322276 O\n0.793554 0.994692 0.504221 O\n",
"nsites": 88,
"nelements": 4,
"elements": [
"Li",
"V",
"P",
"O"
],
"chemical_system": "Li-O-P-V",
"density": 2.5556986583502903,
"density_atomic": 0.07588790211201453,
"volume": 1159.6051221722716,
"volume_molar": 7.935574172430019,
"formula_full": "Li8 V6 P16 O58",
"formula_reduced": "Li4V3P8O29",
"formula_anonymous": "A3B4C8D29",
"energy": -669.87327253,
"energy_per_atom": -7.61219627875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -619.82727253,
"band_gap": 0.8027,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0165389,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:09.880000Z",
"spacegroup": 5
},
{
"id": "mp-1018027",
"created_at": "2022-09-04T14:43:20.594525Z",
"structure_string": "V1 N1\n1.0\n1.372057 -2.376472 0.000000\n1.372057 2.376472 0.000000\n0.000000 0.000000 2.650884\nV N\n1 1\ndirect\n0.000000 0.000000 0.000000 V\n0.666667 0.333333 0.500000 N\n",
"nsites": 2,
"nelements": 2,
"elements": [
"V",
"N"
],
"chemical_system": "N-V",
"density": 6.238650289574885,
"density_atomic": 0.11569229080780719,
"volume": 17.287236565507055,
"volume_molar": 5.205308597445122,
"formula_full": "V1 N1",
"formula_reduced": "VN",
"formula_anonymous": "AB",
"energy": -20.1044431,
"energy_per_atom": -10.05222155,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -19.7434431,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0042068,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:07.632000Z",
"spacegroup": 187
},
{
"id": "mp-1208201",
"created_at": "2022-09-04T14:43:20.598806Z",
"structure_string": "Tl4 Sb4 As8 Pb4 S24\n1.0\n24.680925 0.000000 0.000000\n0.000000 6.076820 0.000000\n0.000000 3.431212 7.819503\nTl Sb As Pb S\n4 4 8 4 24\ndirect\n0.937956 0.765084 0.098250 Tl\n0.062044 0.234916 0.901750 Tl\n0.437956 0.234916 0.401750 Tl\n0.562044 0.765084 0.598250 Tl\n0.570821 0.952706 0.037480 Sb\n0.429179 0.047294 0.962520 Sb\n0.070821 0.047294 0.462520 Sb\n0.929179 0.952706 0.537480 Sb\n0.653551 0.341642 0.188865 As\n0.346449 0.658358 0.811135 As\n0.153551 0.658358 0.311135 As\n0.846449 0.341642 0.688865 As\n0.834730 0.345145 0.095504 As\n0.165270 0.654855 0.904496 As\n0.334730 0.654855 0.404496 As\n0.665270 0.345145 0.595504 As\n0.745695 0.864022 0.056581 Pb\n0.254305 0.135978 0.943419 Pb\n0.245695 0.135978 0.443419 Pb\n0.754305 0.864022 0.556581 Pb\n0.487748 0.884003 0.227500 S\n0.512252 0.115997 0.772500 S\n0.987748 0.115997 0.272500 S\n0.012252 0.884003 0.727500 S\n0.664239 0.939203 0.288574 S\n0.335761 0.060797 0.711426 S\n0.164239 0.060797 0.211426 S\n0.835761 0.939203 0.788574 S\n0.835402 0.950659 0.272247 S\n0.164598 0.049341 0.727753 S\n0.335402 0.049341 0.227753 S\n0.664598 0.950659 0.772247 S\n0.741212 0.367242 0.439650 S\n0.258788 0.632758 0.560350 S\n0.241212 0.632758 0.060350 S\n0.758788 0.367242 0.939650 S\n0.414719 0.621358 0.007297 S\n0.585281 0.378642 0.992703 S\n0.914719 0.378642 0.492703 S\n0.085281 0.621358 0.507297 S\n0.596474 0.350207 0.402847 S\n0.403526 0.649793 0.597153 S\n0.096474 0.649793 0.097153 S\n0.903526 0.350207 0.902847 S\n",
"nsites": 44,
"nelements": 5,
"elements": [
"Tl",
"Sb",
"As",
"Pb",
"S"
],
"chemical_system": "As-Pb-S-Sb-Tl",
"density": 4.958910045884868,
"density_atomic": 0.037517658085956536,
"volume": 1172.7810914847564,
"volume_molar": 16.051483667244636,
"formula_full": "Tl4 Sb4 As8 Pb4 S24",
"formula_reduced": "TlSbAs2PbS6",
"formula_anonymous": "ABCD2E6",
"energy": -201.86862375,
"energy_per_atom": -4.587923267045455,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -189.79662375,
"band_gap": 1.4503,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001938,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:14.407000Z",
"spacegroup": 14
},
{
"id": "mp-1209457",
"created_at": "2022-09-04T14:43:20.605176Z",
"structure_string": "Sb12 Cl44 F16\n1.0\n17.152526 0.000000 0.000000\n0.000000 9.836811 0.000000\n0.000000 6.900129 12.713947\nSb Cl F\n12 44 16\ndirect\n0.926942 0.728061 0.269750 Sb\n0.073058 0.271939 0.730250 Sb\n0.426942 0.271939 0.230250 Sb\n0.573058 0.728061 0.769750 Sb\n0.687934 0.801720 0.201548 Sb\n0.312066 0.198280 0.798452 Sb\n0.187934 0.198280 0.298452 Sb\n0.812066 0.801720 0.701548 Sb\n0.333625 0.817170 0.373257 Sb\n0.666375 0.182830 0.626743 Sb\n0.833625 0.182830 0.126743 Sb\n0.166375 0.817170 0.873257 Sb\n0.573799 0.928844 0.118406 Cl\n0.426201 0.071156 0.881594 Cl\n0.073799 0.071156 0.381594 Cl\n0.926201 0.928844 0.618406 Cl\n0.652450 0.548663 0.249623 Cl\n0.347550 0.451337 0.750377 Cl\n0.152450 0.451337 0.250377 Cl\n0.847550 0.548663 0.749623 Cl\n0.926442 0.769245 0.097006 Cl\n0.073558 0.230755 0.902994 Cl\n0.426442 0.230755 0.402994 Cl\n0.573558 0.769245 0.597006 Cl\n0.558990 0.216278 0.231054 Cl\n0.441010 0.783722 0.768946 Cl\n0.058990 0.783722 0.268946 Cl\n0.941010 0.216278 0.731054 Cl\n0.902304 0.728479 0.428286 Cl\n0.097696 0.271521 0.571714 Cl\n0.402304 0.271521 0.071714 Cl\n0.597696 0.728479 0.928286 Cl\n0.741227 0.379987 0.054971 Cl\n0.258773 0.620013 0.945029 Cl\n0.241227 0.620013 0.445029 Cl\n0.758773 0.379987 0.554971 Cl\n0.346761 0.839162 0.526011 Cl\n0.653239 0.160838 0.473989 Cl\n0.846761 0.160838 0.973989 Cl\n0.153239 0.839162 0.026011 Cl\n0.928637 0.459578 0.344045 Cl\n0.071363 0.540422 0.655955 Cl\n0.428637 0.540422 0.155955 Cl\n0.571363 0.459578 0.844045 Cl\n0.666040 0.789277 0.364459 Cl\n0.333960 0.210723 0.635541 Cl\n0.166040 0.210723 0.135541 Cl\n0.833960 0.789277 0.864459 Cl\n0.312828 0.867725 0.200489 Cl\n0.687172 0.132275 0.799511 Cl\n0.812828 0.132275 0.299511 Cl\n0.187172 0.867725 0.700489 Cl\n0.947328 0.325526 0.101479 Cl\n0.052672 0.674474 0.898521 Cl\n0.447328 0.674474 0.398521 Cl\n0.552672 0.325526 0.601479 Cl\n0.900425 0.971589 0.199490 F\n0.099575 0.028411 0.800510 F\n0.400425 0.028411 0.300510 F\n0.599575 0.971589 0.699490 F\n0.732994 0.833190 0.072610 F\n0.267006 0.166810 0.927390 F\n0.232994 0.166810 0.427390 F\n0.767006 0.833190 0.572610 F\n0.240100 0.984772 0.338680 F\n0.759900 0.015228 0.661320 F\n0.740100 0.015228 0.161320 F\n0.259900 0.984772 0.838680 F\n0.801514 0.722500 0.259726 F\n0.198486 0.277500 0.740274 F\n0.301514 0.277500 0.240274 F\n0.698486 0.722500 0.759726 F\n",
"nsites": 72,
"nelements": 3,
"elements": [
"Sb",
"Cl",
"F"
],
"chemical_system": "Cl-F-Sb",
"density": 2.573839086943073,
"density_atomic": 0.03356368884808415,
"volume": 2145.175410423036,
"volume_molar": 17.942428161747628,
"formula_full": "Sb12 Cl44 F16",
"formula_reduced": "Sb3Cl11F4",
"formula_anonymous": "A3B4C11",
"energy": -274.64087347,
"energy_per_atom": -3.8144565759722218,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -240.23287347,
"band_gap": 1.7209,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0032344,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:16.816000Z",
"spacegroup": 14
},
{
"id": "mp-10027",
"created_at": "2022-09-04T14:43:20.606169Z",
"structure_string": "Ti2 Se2\n1.0\n1.719276 -2.977873 0.000000\n1.719276 2.977873 0.000000\n0.000000 0.000000 6.942641\nTi Se\n2 2\ndirect\n0.333333 0.666667 0.250000 Ti\n0.666667 0.333333 0.750000 Ti\n0.000000 0.000000 0.000000 Se\n0.000000 0.000000 0.500000 Se\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Ti",
"Se"
],
"chemical_system": "Se-Ti",
"density": 5.924945168521415,
"density_atomic": 0.05626696809425189,
"volume": 71.08966655711153,
"volume_molar": 10.702799464709756,
"formula_full": "Ti2 Se2",
"formula_reduced": "TiSe",
"formula_anonymous": "AB",
"energy": -27.1761144,
"energy_per_atom": -6.7940286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -26.2321144,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009429,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:15.961000Z",
"spacegroup": 194
},
{
"id": "mp-769461",
"created_at": "2022-09-04T14:43:20.610069Z",
"structure_string": "Na10 Mn4 P4 C4 O28\n1.0\n6.634884 0.000000 0.000000\n-0.048005 9.074262 0.000000\n-0.045339 -0.166598 10.525882\nNa Mn P C O\n10 4 4 4 28\ndirect\n0.259290 0.070695 0.619235 Na\n0.005879 0.255670 0.368712 Na\n0.493288 0.255365 0.366768 Na\n0.007711 0.252748 0.884298 Na\n0.492015 0.253541 0.885608 Na\n0.498011 0.751257 0.126078 Na\n0.004921 0.751956 0.123353 Na\n0.987797 0.737292 0.623512 Na\n0.740552 0.916319 0.388898 Na\n0.740684 0.916782 0.875303 Na\n0.751604 0.356538 0.111236 Mn\n0.748138 0.356651 0.610314 Mn\n0.256470 0.647867 0.395853 Mn\n0.254622 0.648289 0.883205 Mn\n0.251096 0.425168 0.148908 P\n0.247973 0.418092 0.648576 P\n0.751837 0.582029 0.347828 P\n0.751904 0.578665 0.851629 P\n0.750205 0.063390 0.134966 C\n0.753206 0.065758 0.635535 C\n0.246719 0.933765 0.365565 C\n0.246193 0.933926 0.860993 C\n0.248355 0.074690 0.372691 O\n0.250248 0.075184 0.857464 O\n0.749404 0.130443 0.025733 O\n0.746528 0.133940 0.526201 O\n0.749638 0.144164 0.238338 O\n0.745369 0.146259 0.739470 O\n0.063023 0.331283 0.113095 O\n0.439386 0.333129 0.113513 O\n0.063847 0.318367 0.615084 O\n0.433319 0.323630 0.611986 O\n0.251232 0.451319 0.298572 O\n0.748246 0.430727 0.413492 O\n0.250764 0.445790 0.796958 O\n0.751359 0.427495 0.917576 O\n0.250835 0.575440 0.082313 O\n0.759000 0.558115 0.200496 O\n0.240697 0.566460 0.581425 O\n0.757439 0.552711 0.706481 O\n0.564469 0.678483 0.377643 O\n0.937846 0.677569 0.388841 O\n0.567222 0.673795 0.891983 O\n0.937653 0.675985 0.891112 O\n0.250758 0.855818 0.262476 O\n0.233653 0.854014 0.758348 O\n0.243081 0.859368 0.473167 O\n0.257140 0.862932 0.968772 O\n0.751393 0.922030 0.138989 O\n0.765881 0.925821 0.637830 O\n",
"nsites": 50,
"nelements": 5,
"elements": [
"Na",
"Mn",
"P",
"C",
"O"
],
"chemical_system": "C-Mn-Na-O-P",
"density": 2.802563996901899,
"density_atomic": 0.07889815698925426,
"volume": 633.7283646157905,
"volume_molar": 7.632802830641788,
"formula_full": "Na10 Mn4 P4 C4 O28",
"formula_reduced": "Na5Mn2P2(CO7)2",
"formula_anonymous": "A2B2C2D5E14",
"energy": -363.56347319,
"energy_per_atom": -7.2712694638,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -337.65547319,
"band_gap": 0.238,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 18.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:11.263000Z",
"spacegroup": 1
},
{
"id": "mp-1213895",
"created_at": "2022-09-04T14:43:20.615227Z",
"structure_string": "Ce6 Nb2 Sb10\n1.0\n4.684811 -8.114330 0.000000\n4.684811 8.114330 0.000000\n0.000000 0.000000 6.222027\nCe Nb Sb\n6 2 10\ndirect\n0.619897 0.000000 0.250000 Ce\n0.380103 0.000000 0.750000 Ce\n0.000000 0.619897 0.250000 Ce\n0.000000 0.380103 0.750000 Ce\n0.380103 0.380103 0.250000 Ce\n0.619897 0.619897 0.750000 Ce\n0.000000 0.000000 0.000000 Nb\n0.000000 0.000000 0.500000 Nb\n0.263194 0.000000 0.250000 Sb\n0.736806 0.000000 0.750000 Sb\n0.000000 0.263194 0.250000 Sb\n0.000000 0.736806 0.750000 Sb\n0.736806 0.736806 0.250000 Sb\n0.263194 0.263194 0.750000 Sb\n0.333333 0.666667 0.000000 Sb\n0.666667 0.333333 0.000000 Sb\n0.666667 0.333333 0.500000 Sb\n0.333333 0.666667 0.500000 Sb\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Ce",
"Nb",
"Sb"
],
"chemical_system": "Ce-Nb-Sb",
"density": 7.877462977243979,
"density_atomic": 0.03805098270490356,
"volume": 473.04954354517554,
"volume_molar": 15.82650520934887,
"formula_full": "Ce6 Nb2 Sb10",
"formula_reduced": "Ce3NbSb5",
"formula_anonymous": "AB3C5",
"energy": -113.93253088,
"energy_per_atom": -6.329585048888889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -112.01253088,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.1633196,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:11.868000Z",
"spacegroup": 193
},
{
"id": "mp-1216749",
"created_at": "2022-09-04T14:43:20.618007Z",
"structure_string": "Ti1 Ni2 Sn1\n1.0\n3.198821 0.000000 0.000000\n0.000000 3.198821 0.000000\n0.000000 0.000000 5.828878\nTi Ni Sn\n1 2 1\ndirect\n0.000000 0.000000 0.500000 Ti\n0.500000 0.500000 0.285250 Ni\n0.500000 0.500000 0.714750 Ni\n0.000000 0.000000 0.000000 Sn\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ti",
"Ni",
"Sn"
],
"chemical_system": "Ni-Sn-Ti",
"density": 7.905825683309576,
"density_atomic": 0.06706487954502151,
"volume": 59.64373644054261,
"volume_molar": 8.979574407432224,
"formula_full": "Ti1 Ni2 Sn1",
"formula_reduced": "TiNi2Sn",
"formula_anonymous": "ABC2",
"energy": -24.77778432,
"energy_per_atom": -6.19444608,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -24.77778432,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:14.330000Z",
"spacegroup": 123
},
{
"id": "mp-3762",
"created_at": "2022-09-04T14:43:20.622573Z",
"structure_string": "V1 Cu3 S4\n1.0\n5.408677 0.000000 0.000000\n0.000000 5.408677 0.000000\n0.000000 0.000000 5.408677\nV Cu S\n1 3 4\ndirect\n0.000000 0.000000 0.000000 V\n0.000000 0.000000 0.500000 Cu\n0.000000 0.500000 0.000000 Cu\n0.500000 0.000000 0.000000 Cu\n0.763694 0.763694 0.236306 S\n0.763694 0.236306 0.763694 S\n0.236306 0.763694 0.763694 S\n0.236306 0.236306 0.236306 S\n",
"nsites": 8,
"nelements": 3,
"elements": [
"V",
"Cu",
"S"
],
"chemical_system": "Cu-S-V",
"density": 3.88140759033464,
"density_atomic": 0.050561138794542625,
"volume": 158.224284316624,
"volume_molar": 11.910611397562127,
"formula_full": "V1 Cu3 S4",
"formula_reduced": "VCu3S4",
"formula_anonymous": "AB3C4",
"energy": -44.78016305,
"energy_per_atom": -5.59752038125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -42.76816305,
"band_gap": 1.0358000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001987,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:07.360000Z",
"spacegroup": 215
},
{
"id": "mp-1025116",
"created_at": "2022-09-04T14:43:20.630990Z",
"structure_string": "Tm1 Cu4 Ag1\n1.0\n0.000000 3.545209 3.545209\n3.545209 0.000000 3.545209\n3.545209 3.545209 0.000000\nTm Cu Ag\n1 4 1\ndirect\n0.250000 0.250000 0.250000 Tm\n0.625703 0.625703 0.625703 Cu\n0.625703 0.625703 0.122891 Cu\n0.625703 0.122891 0.625703 Cu\n0.122891 0.625703 0.625703 Cu\n0.000000 0.000000 0.000000 Ag\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Tm",
"Cu",
"Ag"
],
"chemical_system": "Ag-Cu-Tm",
"density": 9.894115555950194,
"density_atomic": 0.06732800177793094,
"volume": 89.11596722846312,
"volume_molar": 8.944481643555868,
"formula_full": "Tm1 Cu4 Ag1",
"formula_reduced": "TmCu4Ag",
"formula_anonymous": "ABC4",
"energy": -25.18378038,
"energy_per_atom": -4.197296730000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -25.18378038,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001735,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:13.077000Z",
"spacegroup": 216
}
]
}