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_theoretical&page=12134",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_theoretical&page=12132",
"results": [
{
"id": "mp-1192824",
"created_at": "2022-09-04T14:42:26.393947Z",
"structure_string": "K2 Nb4 Cl22\n1.0\n7.050938 0.000000 0.000000\n0.314597 7.103365 0.000000\n3.369767 3.155837 17.049617\nK Nb Cl\n2 4 22\ndirect\n0.746966 0.747421 0.503414 K\n0.253034 0.252579 0.496586 K\n0.325059 0.822445 0.337827 Nb\n0.674941 0.177555 0.662173 Nb\n0.827431 0.326036 0.088747 Nb\n0.172569 0.673964 0.911253 Nb\n0.253725 0.772728 0.486268 Cl\n0.746275 0.227272 0.513732 Cl\n0.575258 0.027031 0.346090 Cl\n0.424742 0.972969 0.653910 Cl\n0.542222 0.556147 0.352271 Cl\n0.457778 0.443853 0.647729 Cl\n0.385969 0.860314 0.203018 Cl\n0.614031 0.139686 0.796982 Cl\n0.065147 0.606097 0.353413 Cl\n0.934853 0.393903 0.646587 Cl\n0.104010 0.083090 0.339937 Cl\n0.895990 0.916910 0.660063 Cl\n0.897427 0.024741 0.149990 Cl\n0.102573 0.975259 0.850010 Cl\n0.520198 0.376167 0.152770 Cl\n0.479802 0.623833 0.847230 Cl\n0.719243 0.215164 0.988277 Cl\n0.280757 0.784836 0.011723 Cl\n0.970138 0.476591 0.170100 Cl\n0.029862 0.523409 0.829900 Cl\n0.169338 0.338417 0.999416 Cl\n0.830662 0.661583 0.000584 Cl\n",
"nsites": 28,
"nelements": 3,
"elements": [
"K",
"Nb",
"Cl"
],
"chemical_system": "Cl-K-Nb",
"density": 2.391408322667831,
"density_atomic": 0.03278931748699147,
"volume": 853.9366521156916,
"volume_molar": 18.366166854156596,
"formula_full": "K2 Nb4 Cl22",
"formula_reduced": "KNb2Cl11",
"formula_anonymous": "AB2C11",
"energy": -134.56914686,
"energy_per_atom": -4.806040959285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -121.06114686,
"band_gap": 2.1197,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0003675,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:42.534000Z",
"spacegroup": 2
},
{
"id": "mp-1190023",
"created_at": "2022-09-04T14:42:26.401685Z",
"structure_string": "Li2 La4 Re2 O12\n1.0\n5.781291 0.000000 0.000000\n0.000000 5.563772 0.000000\n0.000000 5.476383 7.944750\nLi La Re O\n2 4 2 12\ndirect\n0.500000 0.500000 0.500000 Li\n0.000000 0.500000 0.000000 Li\n0.552457 0.734982 0.753078 La\n0.947543 0.734982 0.253078 La\n0.447543 0.265018 0.246922 La\n0.052457 0.265018 0.746922 La\n0.500000 0.000000 0.000000 Re\n0.000000 0.000000 0.500000 Re\n0.718379 0.239095 0.450425 O\n0.781621 0.239095 0.950425 O\n0.281621 0.760905 0.549575 O\n0.218379 0.760905 0.049575 O\n0.805659 0.666148 0.544531 O\n0.694341 0.666148 0.044531 O\n0.194341 0.333852 0.455469 O\n0.305659 0.333852 0.955469 O\n0.974474 0.846617 0.741282 O\n0.525526 0.846617 0.241282 O\n0.025526 0.153383 0.258718 O\n0.474474 0.153383 0.758718 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Li",
"La",
"Re",
"O"
],
"chemical_system": "La-Li-O-Re",
"density": 7.368066773190458,
"density_atomic": 0.07826284033688753,
"volume": 255.54912029653775,
"volume_molar": 7.694763867599615,
"formula_full": "Li2 La4 Re2 O12",
"formula_reduced": "LiLa2ReO6",
"formula_anonymous": "ABC2D6",
"energy": -168.18868438000004,
"energy_per_atom": -8.409434219000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -159.94468438,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9972046,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:45.118000Z",
"spacegroup": 14
},
{
"id": "mp-10300",
"created_at": "2022-09-04T14:42:23.857480Z",
"structure_string": "Zr3 Mo3 P3\n1.0\n3.483947 -6.034373 0.000000\n3.483947 6.034373 0.000000\n0.000000 0.000000 3.456426\nZr Mo P\n3 3 3\ndirect\n0.404086 0.404086 0.500000 Zr\n0.595914 0.000000 0.500000 Zr\n0.000000 0.595914 0.500000 Zr\n0.000000 0.251333 0.000000 Mo\n0.251333 0.000000 0.000000 Mo\n0.748667 0.748667 0.000000 Mo\n0.666667 0.333333 0.000000 P\n0.333333 0.666667 0.000000 P\n0.000000 0.000000 0.500000 P\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Zr",
"Mo",
"P"
],
"chemical_system": "Mo-P-Zr",
"density": 7.4772216569336845,
"density_atomic": 0.06192721642665808,
"volume": 145.3318995963418,
"volume_molar": 9.724546180970638,
"formula_full": "Zr3 Mo3 P3",
"formula_reduced": "ZrMoP",
"formula_anonymous": "ABC",
"energy": -83.27030226,
"energy_per_atom": -9.252255806666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -83.27030226,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0102759,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:47.826000Z",
"spacegroup": 189
},
{
"id": "mp-1103861",
"created_at": "2022-09-04T14:42:28.157099Z",
"structure_string": "Rh1 N7 Cl1 O6\n1.0\n-3.718546 3.718546 5.305204\n3.718546 -3.718546 5.305204\n3.718546 3.718546 -5.305204\nRh N Cl O\n1 7 1 6\ndirect\n0.817759 0.817759 0.000000 Rh\n0.657887 0.657887 0.000000 N\n0.705644 0.064407 0.018887 N\n0.045521 0.686757 0.981113 N\n0.686757 0.705644 0.641236 N\n0.064407 0.045521 0.358764 N\n0.619503 0.119503 0.500000 N\n0.119503 0.619503 0.500000 N\n0.060337 0.060337 0.000000 Cl\n0.738104 0.238104 0.500000 O\n0.238104 0.738104 0.500000 O\n0.495117 0.931029 0.303258 O\n0.627770 0.191859 0.696742 O\n0.191859 0.495117 0.564088 O\n0.931029 0.627770 0.435912 O\n",
"nsites": 15,
"nelements": 4,
"elements": [
"Rh",
"N",
"Cl",
"O"
],
"chemical_system": "Cl-N-O-Rh",
"density": 1.8810661490009875,
"density_atomic": 0.05111906042056546,
"volume": 293.43262330317447,
"volume_molar": 11.78061707405182,
"formula_full": "Rh1 N7 Cl1 O6",
"formula_reduced": "RhN7ClO6",
"formula_anonymous": "ABC6D7",
"energy": -82.57800250000001,
"energy_per_atom": -5.5052001666666674,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -77.8420025,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.0048968,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:49.478000Z",
"spacegroup": 79
},
{
"id": "mp-1018176",
"created_at": "2022-09-04T14:42:20.621269Z",
"structure_string": "Gd1 Fe1 C2\n1.0\n2.276582 -2.967856 0.000000\n2.276582 2.967856 0.000000\n0.000000 0.000000 3.701646\nGd Fe C\n1 1 2\ndirect\n0.002848 0.997152 0.000000 Gd\n0.613518 0.386482 0.500000 Fe\n0.453295 0.854661 0.500000 C\n0.145339 0.546705 0.500000 C\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Gd",
"Fe",
"C"
],
"chemical_system": "C-Fe-Gd",
"density": 7.871539662945116,
"density_atomic": 0.07996666593210774,
"volume": 50.02084247698944,
"volume_molar": 7.530813858255437,
"formula_full": "Gd1 Fe1 C2",
"formula_reduced": "GdFeC2",
"formula_anonymous": "ABC2",
"energy": -41.91747951,
"energy_per_atom": -10.4793698775,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -41.91747951,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.926889,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:38.821000Z",
"spacegroup": 38
},
{
"id": "mp-643912",
"created_at": "2022-09-04T14:42:26.407317Z",
"structure_string": "Ca10 Ge6 H2\n1.0\n-3.869523 3.869523 7.296020\n3.869523 -3.869523 7.296020\n3.869523 3.869523 -7.296020\nCa Ge H\n10 6 2\ndirect\n0.500000 0.500000 0.000000 Ca\n0.000000 0.000000 0.000000 Ca\n0.518232 0.018232 0.834703 Ca\n0.183530 0.683530 0.165297 Ca\n0.018232 0.183530 0.500000 Ca\n0.683530 0.518232 0.500000 Ca\n0.481768 0.981768 0.165297 Ca\n0.816470 0.316470 0.834703 Ca\n0.981768 0.816470 0.500000 Ca\n0.316470 0.481768 0.500000 Ca\n0.250000 0.250000 0.000000 Ge\n0.750000 0.750000 0.000000 Ge\n0.882696 0.382696 0.265393 Ge\n0.117304 0.617304 0.734607 Ge\n0.382696 0.117304 0.500000 Ge\n0.617304 0.882696 0.500000 Ge\n0.250000 0.750000 0.500000 H\n0.750000 0.250000 0.500000 H\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Ca",
"Ge",
"H"
],
"chemical_system": "Ca-Ge-H",
"density": 3.1868503106691914,
"density_atomic": 0.0411918818514625,
"volume": 436.9793073525462,
"volume_molar": 14.619727211579645,
"formula_full": "Ca10 Ge6 H2",
"formula_reduced": "Ca5Ge3H",
"formula_anonymous": "AB3C5",
"energy": -66.30700877000001,
"energy_per_atom": -3.683722709444445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -65.94900877,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.350254,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:48.272000Z",
"spacegroup": 140
},
{
"id": "mp-630851",
"created_at": "2022-09-04T14:42:26.409146Z",
"structure_string": "Cs6 Na2 Pb8\n1.0\n3.694419 -8.895242 0.000000\n3.694419 8.895242 0.000000\n0.000000 0.000000 11.361896\nCs Na Pb\n6 2 8\ndirect\n0.612021 0.387979 0.554183 Cs\n0.612021 0.387979 0.945817 Cs\n0.387979 0.612021 0.445817 Cs\n0.387979 0.612021 0.054183 Cs\n0.767287 0.232713 0.250000 Cs\n0.232713 0.767287 0.750000 Cs\n0.000000 0.000000 0.500000 Na\n0.000000 0.000000 0.000000 Na\n0.272898 0.177277 0.250000 Pb\n0.827718 0.172282 0.885534 Pb\n0.827718 0.172282 0.614466 Pb\n0.177277 0.272898 0.750000 Pb\n0.727102 0.822723 0.750000 Pb\n0.172282 0.827718 0.385534 Pb\n0.822723 0.727102 0.250000 Pb\n0.172282 0.827718 0.114466 Pb\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Cs",
"Na",
"Pb"
],
"chemical_system": "Cs-Na-Pb",
"density": 5.561349566274453,
"density_atomic": 0.02142571187536035,
"volume": 746.7663195079208,
"volume_molar": 28.107074318148953,
"formula_full": "Cs6 Na2 Pb8",
"formula_reduced": "Cs3NaPb4",
"formula_anonymous": "AB3C4",
"energy": -41.60478167,
"energy_per_atom": -2.600298854375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -41.60478167,
"band_gap": 0.4740999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0016483,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:49.307000Z",
"spacegroup": 63
},
{
"id": "mp-1199783",
"created_at": "2022-09-04T14:42:26.410239Z",
"structure_string": "Re12 H12 C48 O48\n1.0\n12.661640 0.000000 0.000000\n0.000000 12.880403 0.000000\n0.000000 11.379330 13.343015\nRe H C O\n12 12 48 48\ndirect\n0.457750 0.774252 0.973625 Re\n0.042250 0.774252 0.473625 Re\n0.542250 0.225748 0.026375 Re\n0.957750 0.225748 0.526375 Re\n0.270417 0.847950 0.072645 Re\n0.229583 0.847950 0.572645 Re\n0.729583 0.152050 0.927355 Re\n0.770417 0.152050 0.427355 Re\n0.295150 0.178700 0.973627 Re\n0.204850 0.178700 0.473627 Re\n0.704850 0.821300 0.026373 Re\n0.795150 0.821300 0.526373 Re\n0.385679 0.887409 0.990016 H\n0.114321 0.887409 0.490016 H\n0.614321 0.112591 0.009984 H\n0.885679 0.112591 0.509984 H\n0.337281 0.995775 0.052178 H\n0.162719 0.995775 0.552178 H\n0.662719 0.004225 0.947822 H\n0.837281 0.004225 0.447822 H\n0.444036 0.187601 0.967609 H\n0.055964 0.187601 0.467609 H\n0.555964 0.812399 0.032391 H\n0.944036 0.812399 0.532391 H\n0.543503 0.680479 0.943366 C\n0.956497 0.680479 0.443366 C\n0.456497 0.319521 0.056634 C\n0.043503 0.319521 0.556634 C\n0.485715 0.954279 0.837827 C\n0.014285 0.954279 0.337827 C\n0.514285 0.045721 0.162173 C\n0.985715 0.045721 0.662173 C\n0.335414 0.750728 0.919235 C\n0.164586 0.750728 0.419235 C\n0.664586 0.249272 0.080765 C\n0.835414 0.249272 0.580765 C\n0.434311 0.596680 0.112148 C\n0.065689 0.596680 0.612148 C\n0.565689 0.403320 0.887852 C\n0.934311 0.403320 0.387852 C\n0.182473 0.955495 0.948368 C\n0.317527 0.955495 0.448368 C\n0.817527 0.044505 0.051632 C\n0.682473 0.044505 0.551632 C\n0.365079 0.744947 0.193187 C\n0.134921 0.744947 0.693187 C\n0.634921 0.255053 0.806813 C\n0.865079 0.255053 0.306813 C\n0.157957 0.838385 0.152201 C\n0.342043 0.838385 0.652201 C\n0.842043 0.161615 0.847799 C\n0.657957 0.161615 0.347799 C\n0.216569 0.681532 0.106670 C\n0.283431 0.681532 0.606670 C\n0.783431 0.318468 0.893330 C\n0.716569 0.318468 0.393330 C\n0.143574 0.166801 0.965394 C\n0.356426 0.166801 0.465394 C\n0.856426 0.833199 0.034606 C\n0.643574 0.833199 0.534606 C\n0.282041 0.373435 0.896763 C\n0.217959 0.373435 0.396763 C\n0.717959 0.626565 0.103237 C\n0.782041 0.626565 0.603237 C\n0.274416 0.139826 0.103065 C\n0.225584 0.139826 0.603065 C\n0.725584 0.860174 0.896935 C\n0.774416 0.860174 0.396935 C\n0.316009 0.213289 0.845461 C\n0.183991 0.213289 0.345461 C\n0.683991 0.786711 0.154539 C\n0.816009 0.786711 0.654539 C\n0.592850 0.622498 0.925167 O\n0.907150 0.622498 0.425167 O\n0.407150 0.377502 0.074833 O\n0.092850 0.377502 0.574833 O\n0.502626 0.056433 0.758601 O\n0.997374 0.056433 0.258601 O\n0.497374 0.943567 0.241399 O\n0.002626 0.943567 0.741399 O\n0.263967 0.739664 0.883321 O\n0.236033 0.739664 0.383321 O\n0.736033 0.260336 0.116679 O\n0.763967 0.260336 0.616679 O\n0.421300 0.493416 0.192157 O\n0.078700 0.493416 0.692157 O\n0.578700 0.506584 0.807843 O\n0.921300 0.506584 0.307843 O\n0.130969 0.017296 0.876699 O\n0.369031 0.017296 0.376699 O\n0.869031 0.982704 0.123301 O\n0.630969 0.982704 0.623301 O\n0.418960 0.684314 0.262913 O\n0.081040 0.684314 0.762913 O\n0.581040 0.315686 0.737087 O\n0.918960 0.315686 0.237087 O\n0.091331 0.827606 0.202608 O\n0.408669 0.827606 0.702608 O\n0.908669 0.172394 0.797392 O\n0.591331 0.172394 0.297392 O\n0.181507 0.582258 0.127498 O\n0.318493 0.582258 0.627498 O\n0.818493 0.417742 0.872502 O\n0.681507 0.417742 0.372502 O\n0.052270 0.163848 0.959355 O\n0.447730 0.163848 0.459355 O\n0.947730 0.836152 0.040645 O\n0.552270 0.836152 0.540645 O\n0.273309 0.490768 0.848634 O\n0.226691 0.490768 0.348634 O\n0.726691 0.509232 0.151366 O\n0.773309 0.509232 0.651366 O\n0.259770 0.119395 0.176863 O\n0.240230 0.119395 0.676863 O\n0.740230 0.880605 0.823137 O\n0.759770 0.880605 0.323137 O\n0.324460 0.235608 0.770513 O\n0.175540 0.235608 0.270513 O\n0.675540 0.764392 0.229487 O\n0.824460 0.764392 0.729487 O\n",
"nsites": 120,
"nelements": 4,
"elements": [
"Re",
"H",
"C",
"O"
],
"chemical_system": "C-H-O-Re",
"density": 2.740304761678474,
"density_atomic": 0.0551452181465799,
"volume": 2176.0726321007833,
"volume_molar": 10.92051307874551,
"formula_full": "Re12 H12 C48 O48",
"formula_reduced": "ReH(CO)4",
"formula_anonymous": "ABC4D4",
"energy": -979.61936645,
"energy_per_atom": -8.163494720416667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -946.64336645,
"band_gap": 2.9798,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5e-07,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:50.329000Z",
"spacegroup": 14
},
{
"id": "mp-1199311",
"created_at": "2022-09-04T14:42:29.081705Z",
"structure_string": "Mn4 C20 O20\n1.0\n0.000000 -6.534929 0.000000\n-11.546558 -3.267464 0.000000\n-5.222521 -3.267464 -10.862845\nMn C O\n4 20 20\ndirect\n0.380479 0.026609 0.725645 Mn\n0.132733 0.473391 0.774355 Mn\n0.619521 0.973391 0.274355 Mn\n0.867267 0.526609 0.225645 Mn\n0.568605 0.889428 0.705295 C\n0.163328 0.610572 0.794705 C\n0.431395 0.110572 0.294705 C\n0.836672 0.389428 0.205295 C\n0.162663 0.035118 0.649298 C\n0.847079 0.464882 0.850702 C\n0.837337 0.964882 0.350702 C\n0.152921 0.535118 0.149298 C\n0.543000 0.057611 0.807981 C\n0.408593 0.442389 0.692019 C\n0.457000 0.942389 0.192019 C\n0.591407 0.557611 0.307981 C\n0.227078 0.930009 0.876514 C\n0.033602 0.569991 0.623486 C\n0.772922 0.069991 0.123486 C\n0.966398 0.430009 0.376514 C\n0.486604 0.157035 0.580520 C\n0.224159 0.342965 0.919480 C\n0.513396 0.842965 0.419480 C\n0.775841 0.657035 0.080520 C\n0.687172 0.803278 0.692522 O\n0.182972 0.696722 0.807478 O\n0.312828 0.196722 0.307478 O\n0.817028 0.303278 0.192522 O\n0.024340 0.041283 0.603506 O\n0.669130 0.458717 0.896494 O\n0.975660 0.958717 0.396494 O\n0.330870 0.541283 0.103506 O\n0.641457 0.080201 0.858092 O\n0.579750 0.419799 0.641908 O\n0.358543 0.919799 0.141908 O\n0.420250 0.580201 0.358092 O\n0.130000 0.870541 0.969829 O\n0.970370 0.629459 0.530171 O\n0.870000 0.129459 0.030171 O\n0.029630 0.370541 0.469829 O\n0.552934 0.239222 0.491067 O\n0.283223 0.260778 0.008933 O\n0.447066 0.760778 0.508933 O\n0.716777 0.739222 0.991067 O\n",
"nsites": 44,
"nelements": 3,
"elements": [
"Mn",
"C",
"O"
],
"chemical_system": "C-Mn-O",
"density": 1.580087690580993,
"density_atomic": 0.053680392035447354,
"volume": 819.6661449667694,
"volume_molar": 11.21851113908284,
"formula_full": "Mn4 C20 O20",
"formula_reduced": "Mn(CO)5",
"formula_anonymous": "AB5C5",
"energy": -352.85538759,
"energy_per_atom": -8.019440627045455,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -332.44338759,
"band_gap": 1.0121,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0530111,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:50.742000Z",
"spacegroup": 15
},
{
"id": "mp-1200172",
"created_at": "2022-09-04T14:42:20.481530Z",
"structure_string": "Pr8 U4 Se20\n1.0\n7.893669 0.000000 0.000000\n0.000000 8.482540 0.000000\n0.000000 0.000000 12.461253\nPr U Se\n8 4 20\ndirect\n0.529107 0.498567 0.322217 Pr\n0.970893 0.001433 0.822217 Pr\n0.470893 0.998567 0.677783 Pr\n0.029107 0.501433 0.177783 Pr\n0.470893 0.501433 0.677783 Pr\n0.029107 0.998567 0.177783 Pr\n0.529107 0.001433 0.322217 Pr\n0.970893 0.498567 0.822217 Pr\n0.074044 0.750000 0.490528 U\n0.425956 0.750000 0.990528 U\n0.925956 0.250000 0.509472 U\n0.574044 0.250000 0.009472 U\n0.833127 0.955208 0.591619 Se\n0.666873 0.544792 0.091619 Se\n0.166873 0.455208 0.408381 Se\n0.333127 0.044792 0.908381 Se\n0.166873 0.044792 0.408381 Se\n0.333127 0.455208 0.908381 Se\n0.833127 0.544792 0.591619 Se\n0.666873 0.955208 0.091619 Se\n0.832837 0.750000 0.313594 Se\n0.667163 0.750000 0.813594 Se\n0.167163 0.250000 0.686406 Se\n0.332837 0.250000 0.186406 Se\n0.456887 0.750000 0.499855 Se\n0.043113 0.750000 0.999855 Se\n0.543113 0.250000 0.500145 Se\n0.956887 0.250000 0.000145 Se\n0.192763 0.750000 0.716035 Se\n0.307237 0.750000 0.216035 Se\n0.807237 0.250000 0.283965 Se\n0.692763 0.250000 0.783965 Se\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Pr",
"U",
"Se"
],
"chemical_system": "Pr-Se-U",
"density": 7.281062130957997,
"density_atomic": 0.03835159557842707,
"volume": 834.3851022980679,
"volume_molar": 15.702451669018638,
"formula_full": "Pr8 U4 Se20",
"formula_reduced": "Pr2USe5",
"formula_anonymous": "AB2C5",
"energy": -215.27117221,
"energy_per_atom": -6.7272241315625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -205.83117221,
"band_gap": 0.0320999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.4323011,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:45.396000Z",
"spacegroup": 62
},
{
"id": "mp-1078473",
"created_at": "2022-09-04T14:42:37.471013Z",
"structure_string": "Mn4 C4 O12\n1.0\n0.003561 -4.835328 0.556920\n-0.728594 0.654338 6.122156\n-7.597946 0.124026 1.260372\nMn C O\n4 4 12\ndirect\n0.313261 0.249808 0.504062 Mn\n0.686721 0.750197 0.995940 Mn\n0.313339 0.249894 0.004022 Mn\n0.686688 0.750128 0.495955 Mn\n0.812147 0.249878 0.250538 C\n0.812151 0.249875 0.750535 C\n0.187855 0.750123 0.249466 C\n0.187849 0.750121 0.749466 C\n0.079058 0.248839 0.254124 O\n0.079116 0.248836 0.754125 O\n0.920940 0.751159 0.245876 O\n0.920881 0.751144 0.745878 O\n0.673933 0.115951 0.379834 O\n0.673922 0.115952 0.879866 O\n0.326064 0.884050 0.120170 O\n0.326075 0.884045 0.620135 O\n0.319382 0.615610 0.383124 O\n0.319407 0.615622 0.883164 O\n0.680616 0.384390 0.116881 O\n0.680596 0.384378 0.616841 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Mn",
"C",
"O"
],
"chemical_system": "C-Mn-O",
"density": 3.420715449318076,
"density_atomic": 0.08960668742792176,
"volume": 223.19762703076924,
"volume_molar": 6.720637636386367,
"formula_full": "Mn4 C4 O12",
"formula_reduced": "MnCO3",
"formula_anonymous": "ABC3",
"energy": -172.6012292,
"energy_per_atom": -8.63006146,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -157.6852292,
"band_gap": 3.0809,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:02.939000Z",
"spacegroup": 2
},
{
"id": "mp-1067236",
"created_at": "2022-09-04T14:42:26.434048Z",
"structure_string": "Cd1 Pt3\n1.0\n2.902652 -3.964206 0.000000\n2.902652 3.964206 0.000000\n0.000000 0.000000 2.880530\nCd Pt\n1 3\ndirect\n0.000000 0.000000 0.000000 Cd\n0.500000 0.500000 0.000000 Pt\n0.000000 0.500000 0.500000 Pt\n0.500000 0.000000 0.500000 Pt\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Cd",
"Pt"
],
"chemical_system": "Cd-Pt",
"density": 17.475966540149546,
"density_atomic": 0.06034015302987281,
"volume": 66.29084944513988,
"volume_molar": 9.980320661465006,
"formula_full": "Cd1 Pt3",
"formula_reduced": "CdPt3",
"formula_anonymous": "AB3",
"energy": -19.85202397,
"energy_per_atom": -4.9630059925,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -19.85202397,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0020745,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:50.985000Z",
"spacegroup": 65
}
]
}