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_stable&page=42",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_stable&page=40",
"results": [
{
"id": "mp-1030513",
"created_at": "2022-09-04T14:44:04.296102Z",
"structure_string": "Mo2 W2 Se6 S2\n1.0\n1.643351 -2.846367 0.000000\n1.643351 2.846367 0.000000\n0.000000 0.000000 37.359014\nMo W Se S\n2 2 6 2\ndirect\n0.000000 0.000000 0.093918 Mo\n0.000000 0.000000 0.469641 Mo\n0.333333 0.666667 0.281787 W\n0.333333 0.666667 0.657552 W\n0.000000 0.000000 0.702960 Se\n0.333333 0.666667 0.048792 Se\n0.333333 0.666667 0.424527 Se\n0.333333 0.666667 0.139061 Se\n0.333333 0.666667 0.514784 Se\n0.000000 0.000000 0.612122 Se\n0.000000 0.000000 0.323060 S\n0.000000 0.000000 0.240545 S\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Mo",
"W",
"Se",
"S"
],
"chemical_system": "Mo-S-Se-W",
"density": 5.214194293246161,
"density_atomic": 0.03433480741147404,
"volume": 349.49955758277616,
"volume_molar": 17.53946276101003,
"formula_full": "Mo2 W2 Se6 S2",
"formula_reduced": "MoWSe3S",
"formula_anonymous": "ABCD3",
"energy": -88.72796684999999,
"energy_per_atom": -7.393997237499999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -84.88996685,
"band_gap": 0.6558000000000002,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0004019,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:27.789000Z",
"spacegroup": 156
},
{
"id": "mp-1045850",
"created_at": "2022-09-04T14:44:04.356425Z",
"structure_string": "Ba4 Ca2 Mn4 Cu2 F28\n1.0\n2.740809 6.927257 0.000000\n-2.740809 6.927257 0.000000\n0.000000 0.918875 15.075426\nBa Ca Mn Cu F\n4 2 4 2 28\ndirect\n0.743007 0.881076 0.625317 Ba\n0.881076 0.743007 0.125317 Ba\n0.256993 0.118924 0.374683 Ba\n0.118924 0.256993 0.874683 Ba\n0.419138 0.580862 0.750000 Ca\n0.580862 0.419138 0.250000 Ca\n0.854356 0.899861 0.876518 Mn\n0.145644 0.100139 0.123482 Mn\n0.899861 0.854356 0.376518 Mn\n0.100139 0.145644 0.623482 Mn\n0.500000 0.500000 0.000000 Cu\n0.500000 0.500000 0.500000 Cu\n0.934939 0.074549 0.344327 F\n0.600831 0.117259 0.453049 F\n0.399169 0.882741 0.546951 F\n0.156959 0.349082 0.596427 F\n0.509121 0.383400 0.618029 F\n0.616600 0.490879 0.881971 F\n0.117259 0.600831 0.953049 F\n0.925451 0.065061 0.155673 F\n0.056520 0.621509 0.772393 F\n0.843041 0.650918 0.403573 F\n0.593542 0.165398 0.791833 F\n0.650918 0.843041 0.903573 F\n0.165398 0.593542 0.291833 F\n0.406458 0.834602 0.208167 F\n0.383400 0.509121 0.118029 F\n0.943480 0.378491 0.227607 F\n0.304377 0.865917 0.011061 F\n0.065061 0.925451 0.655673 F\n0.695623 0.134083 0.988939 F\n0.865917 0.304377 0.511061 F\n0.882741 0.399169 0.046951 F\n0.834602 0.406458 0.708167 F\n0.621509 0.056520 0.272393 F\n0.134083 0.695623 0.488939 F\n0.490879 0.616600 0.381971 F\n0.074549 0.934939 0.844327 F\n0.378491 0.943480 0.727607 F\n0.349082 0.156959 0.096427 F\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Ba",
"Ca",
"Mn",
"Cu",
"F"
],
"chemical_system": "Ba-Ca-Cu-F-Mn",
"density": 4.375086552917296,
"density_atomic": 0.06987476021001482,
"volume": 572.452769494685,
"volume_molar": 8.618477890872068,
"formula_full": "Ba4 Ca2 Mn4 Cu2 F28",
"formula_reduced": "Ba2CaMn2CuF14",
"formula_anonymous": "ABC2D2E14",
"energy": -242.20564766,
"energy_per_atom": -6.055141191500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -222.59764766,
"band_gap": 0.7884999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.0011865,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:26.392000Z",
"spacegroup": 15
},
{
"id": "mp-979272",
"created_at": "2022-09-04T14:44:04.365915Z",
"structure_string": "Te1 Pd1 O3\n1.0\n4.065242 0.000000 0.000000\n0.000000 4.065242 0.000000\n0.000000 0.000000 4.065242\nTe Pd O\n1 1 3\ndirect\n0.500000 0.500000 0.500000 Te\n0.000000 0.000000 0.000000 Pd\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Te",
"Pd",
"O"
],
"chemical_system": "O-Pd-Te",
"density": 6.970549607483635,
"density_atomic": 0.07442362039991705,
"volume": 67.18297192655213,
"volume_molar": 8.091706272336504,
"formula_full": "Te1 Pd1 O3",
"formula_reduced": "TePdO3",
"formula_anonymous": "ABC3",
"energy": -26.129682020000004,
"energy_per_atom": -5.2259364040000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -24.06868202,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9682637,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:24.635000Z",
"spacegroup": 221
},
{
"id": "mp-1191254",
"created_at": "2022-09-04T14:44:04.443792Z",
"structure_string": "Ho6 B14 W2\n1.0\n1.729341 -7.969692 0.000000\n1.729341 7.969692 0.000000\n0.000000 0.000000 9.459822\nHo B W\n6 14 2\ndirect\n0.893020 0.106980 0.440014 Ho\n0.106980 0.893020 0.559986 Ho\n0.893020 0.106980 0.059986 Ho\n0.106980 0.893020 0.940014 Ho\n0.243460 0.756540 0.250000 Ho\n0.756540 0.243460 0.750000 Ho\n0.727364 0.272636 0.467376 B\n0.272636 0.727364 0.532624 B\n0.727364 0.272636 0.032624 B\n0.272636 0.727364 0.967376 B\n0.634584 0.365416 0.146682 B\n0.365416 0.634584 0.853318 B\n0.634584 0.365416 0.353318 B\n0.365416 0.634584 0.646682 B\n0.519315 0.480685 0.091700 B\n0.480685 0.519315 0.908300 B\n0.519315 0.480685 0.408300 B\n0.480685 0.519315 0.591700 B\n0.454807 0.545193 0.250000 B\n0.545193 0.454807 0.750000 B\n0.052867 0.947133 0.250000 W\n0.947133 0.052867 0.750000 W\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Ho",
"B",
"W"
],
"chemical_system": "B-Ho-W",
"density": 9.607107442739476,
"density_atomic": 0.08436990200961922,
"volume": 260.75649581164294,
"volume_molar": 7.137783281191201,
"formula_full": "Ho6 B14 W2",
"formula_reduced": "Ho3B7W",
"formula_anonymous": "AB3C7",
"energy": -160.24520542,
"energy_per_atom": -7.283872973636363,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -160.24520542,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001863,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:27.288000Z",
"spacegroup": 63
},
{
"id": "mp-1041997",
"created_at": "2022-09-04T14:44:14.399839Z",
"structure_string": "Mo2 O4\n1.0\n1.558325 -2.869078 0.000000\n1.558325 2.869078 0.000000\n0.000000 0.000000 10.701532\nMo O\n2 4\ndirect\n0.500000 0.500000 0.500000 Mo\n0.500000 0.500000 0.000000 Mo\n0.834895 0.165105 0.409826 O\n0.834895 0.165105 0.090174 O\n0.165105 0.834895 0.590174 O\n0.165105 0.834895 0.909826 O\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Mo",
"O"
],
"chemical_system": "Mo-O",
"density": 4.440225458483624,
"density_atomic": 0.06270106346088422,
"volume": 95.69215686019541,
"volume_molar": 9.604527304001607,
"formula_full": "Mo2 O4",
"formula_reduced": "MoO2",
"formula_anonymous": "AB2",
"energy": -52.34787598,
"energy_per_atom": -8.724645996666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -43.19587598,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9997339,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:33.503000Z",
"spacegroup": 63
},
{
"id": "mp-554853",
"created_at": "2022-09-04T14:44:03.848881Z",
"structure_string": "Na8 Si6 Sn4 O24\n1.0\n7.863479 -4.581033 0.000000\n7.863479 4.581033 0.000000\n5.194704 0.000000 7.472297\nNa Si Sn O\n8 6 4 24\ndirect\n0.000000 0.000000 0.000000 Na\n0.750000 0.383176 0.116824 Na\n0.383176 0.116824 0.750000 Na\n0.116824 0.750000 0.383176 Na\n0.883176 0.250000 0.616824 Na\n0.500000 0.500000 0.500000 Na\n0.616824 0.883176 0.250000 Na\n0.250000 0.616824 0.883176 Na\n0.455691 0.750000 0.044309 Si\n0.250000 0.955691 0.544309 Si\n0.544309 0.250000 0.955691 Si\n0.044309 0.455691 0.750000 Si\n0.955691 0.544309 0.250000 Si\n0.750000 0.044309 0.455691 Si\n0.646635 0.646635 0.646635 Sn\n0.146635 0.146635 0.146635 Sn\n0.853365 0.853365 0.853365 Sn\n0.353365 0.353365 0.353365 Sn\n0.280843 0.130207 0.519940 O\n0.730252 0.077939 0.935712 O\n0.922061 0.064288 0.269748 O\n0.980060 0.369793 0.219157 O\n0.630207 0.780843 0.019940 O\n0.780843 0.019940 0.630207 O\n0.369793 0.219157 0.980060 O\n0.219157 0.980060 0.369793 O\n0.422061 0.769748 0.564288 O\n0.564288 0.422061 0.769748 O\n0.077939 0.935712 0.730252 O\n0.719157 0.869793 0.480060 O\n0.230252 0.435712 0.577939 O\n0.935712 0.730252 0.077939 O\n0.577939 0.230252 0.435712 O\n0.519940 0.280843 0.130207 O\n0.130207 0.519940 0.280843 O\n0.269748 0.922061 0.064288 O\n0.435712 0.577939 0.230252 O\n0.769748 0.564288 0.422061 O\n0.064288 0.269748 0.922061 O\n0.869793 0.480060 0.719157 O\n0.480060 0.719157 0.869793 O\n0.019940 0.630207 0.780843 O\n",
"nsites": 42,
"nelements": 4,
"elements": [
"Na",
"Si",
"Sn",
"O"
],
"chemical_system": "Na-O-Si-Sn",
"density": 3.7361390962287797,
"density_atomic": 0.0780165996638347,
"volume": 538.3469695035873,
"volume_molar": 7.719050543023881,
"formula_full": "Na8 Si6 Sn4 O24",
"formula_reduced": "Na4Si3(SnO6)2",
"formula_anonymous": "A2B3C4D12",
"energy": -287.74599318,
"energy_per_atom": -6.851095075714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -271.25799318,
"band_gap": 3.0329,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0008097,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:19.564000Z",
"spacegroup": 167
},
{
"id": "mp-441",
"created_at": "2022-09-04T14:44:03.860937Z",
"structure_string": "Rb2 Te1\n1.0\n0.000000 4.304387 4.304387\n4.304387 0.000000 4.304387\n4.304387 4.304387 0.000000\nRb Te\n2 1\ndirect\n0.250000 0.250000 0.250000 Rb\n0.750000 0.750000 0.750000 Rb\n0.000000 0.000000 0.000000 Te\n",
"nsites": 3,
"nelements": 2,
"elements": [
"Rb",
"Te"
],
"chemical_system": "Rb-Te",
"density": 3.1080020471876995,
"density_atomic": 0.018808637043957865,
"volume": 159.5011904897026,
"volume_molar": 32.01795401721875,
"formula_full": "Rb2 Te1",
"formula_reduced": "Rb2Te",
"formula_anonymous": "AB2",
"energy": -8.517692680000001,
"energy_per_atom": -2.8392308933333337,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -8.09569268,
"band_gap": 1.8766,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0024888,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:28.978000Z",
"spacegroup": 225
},
{
"id": "mp-857353",
"created_at": "2022-09-04T14:44:03.865509Z",
"structure_string": "Li2 Fe2 Si8 O20\n1.0\n5.258515 0.000000 0.000000\n0.000000 7.854725 0.000000\n0.000000 4.673024 11.142185\nLi Fe Si O\n2 2 8 20\ndirect\n0.254049 0.500000 0.750000 Li\n0.745951 0.500000 0.250000 Li\n0.753635 0.500000 0.750000 Fe\n0.246365 0.500000 0.250000 Fe\n0.479193 0.794019 0.500120 Si\n0.019973 0.205964 0.647663 Si\n0.019973 0.794036 0.852337 Si\n0.479193 0.205981 0.999880 Si\n0.520807 0.794019 0.000120 Si\n0.980027 0.205964 0.147663 Si\n0.980027 0.794036 0.352337 Si\n0.520807 0.205981 0.499880 Si\n0.500000 0.000000 0.500000 O\n0.514382 0.638755 0.635114 O\n0.993186 0.360332 0.705881 O\n0.804442 0.236468 0.544370 O\n0.304955 0.228679 0.590237 O\n0.993186 0.639668 0.794119 O\n0.514382 0.361245 0.864886 O\n0.984604 0.000000 0.750000 O\n0.304955 0.771321 0.909763 O\n0.195558 0.236468 0.044370 O\n0.804442 0.763532 0.955630 O\n0.695045 0.228679 0.090237 O\n0.500000 0.000000 0.000000 O\n0.015396 0.000000 0.250000 O\n0.485618 0.638755 0.135114 O\n0.006814 0.360332 0.205881 O\n0.695045 0.771321 0.409763 O\n0.195558 0.763532 0.455630 O\n0.006814 0.639668 0.294119 O\n0.485618 0.361245 0.364886 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Fe",
"Si",
"O"
],
"chemical_system": "Fe-Li-O-Si",
"density": 2.418341148782709,
"density_atomic": 0.06953212649102092,
"volume": 460.2189177132724,
"volume_molar": 8.660947196513076,
"formula_full": "Li2 Fe2 Si8 O20",
"formula_reduced": "LiFe(Si2O5)2",
"formula_anonymous": "ABC4D10",
"energy": -257.20393642,
"energy_per_atom": -8.037623013125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -238.95193642,
"band_gap": 3.3411,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 9.9970305,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:20.965000Z",
"spacegroup": 13
},
{
"id": "mp-1220891",
"created_at": "2022-09-04T14:44:03.889067Z",
"structure_string": "Rb16 Sn32 S72\n1.0\n0.000000 -12.017471 0.000000\n-12.040596 0.000000 0.000000\n0.000000 0.000000 -27.113308\nRb Sn S\n16 32 72\ndirect\n0.306691 0.478545 0.483414 Rb\n0.693309 0.021455 0.983414 Rb\n0.193309 0.978545 0.516586 Rb\n0.806691 0.521455 0.016586 Rb\n0.691893 0.423285 0.719360 Rb\n0.308107 0.076715 0.219360 Rb\n0.808107 0.923285 0.280640 Rb\n0.191893 0.576715 0.780640 Rb\n0.802368 0.551630 0.538577 Rb\n0.197632 0.948370 0.038577 Rb\n0.697632 0.051630 0.461423 Rb\n0.302368 0.448370 0.961423 Rb\n0.716946 0.950717 0.764265 Rb\n0.283054 0.549283 0.264265 Rb\n0.783054 0.450717 0.235735 Rb\n0.216946 0.049283 0.735735 Rb\n0.540192 0.182877 0.610500 Sn\n0.459808 0.317123 0.110500 Sn\n0.959808 0.682877 0.389500 Sn\n0.040192 0.817123 0.889500 Sn\n0.841790 0.203547 0.608411 Sn\n0.158210 0.296453 0.108411 Sn\n0.658210 0.703547 0.391589 Sn\n0.341790 0.796453 0.891589 Sn\n0.521038 0.868241 0.585514 Sn\n0.478962 0.631759 0.085514 Sn\n0.978962 0.368241 0.414486 Sn\n0.021038 0.131759 0.914486 Sn\n0.335801 0.686565 0.638041 Sn\n0.664199 0.813435 0.138041 Sn\n0.164199 0.186565 0.361959 Sn\n0.835801 0.313435 0.861959 Sn\n0.035505 0.393586 0.655207 Sn\n0.964495 0.106414 0.155207 Sn\n0.464495 0.893586 0.344793 Sn\n0.535505 0.606414 0.844793 Sn\n0.038562 0.704694 0.639187 Sn\n0.961438 0.795306 0.139187 Sn\n0.461438 0.204694 0.360813 Sn\n0.538562 0.295306 0.860813 Sn\n0.357185 0.369539 0.663031 Sn\n0.642815 0.130461 0.163031 Sn\n0.142815 0.869539 0.336969 Sn\n0.857185 0.630461 0.836969 Sn\n0.844097 0.897609 0.592657 Sn\n0.155903 0.602391 0.092657 Sn\n0.655903 0.397609 0.407343 Sn\n0.344097 0.102391 0.907343 Sn\n0.919677 0.061934 0.551683 S\n0.080323 0.438066 0.051683 S\n0.580323 0.561934 0.448317 S\n0.419677 0.938066 0.948317 S\n0.376936 0.311921 0.579256 S\n0.623064 0.188079 0.079256 S\n0.123064 0.811921 0.420744 S\n0.876936 0.688079 0.920744 S\n0.942359 0.559294 0.687360 S\n0.057641 0.940706 0.187360 S\n0.557641 0.059294 0.312640 S\n0.442359 0.440706 0.812640 S\n0.188026 0.329657 0.709129 S\n0.811974 0.170343 0.209129 S\n0.311974 0.829657 0.290871 S\n0.688026 0.670343 0.790871 S\n0.436392 0.546813 0.687940 S\n0.563608 0.953187 0.187940 S\n0.063608 0.046813 0.312060 S\n0.936392 0.453187 0.812060 S\n0.893502 0.845165 0.675309 S\n0.106498 0.654835 0.175309 S\n0.606498 0.345165 0.324691 S\n0.393502 0.154835 0.824691 S\n0.988254 0.341719 0.572027 S\n0.011746 0.158281 0.072027 S\n0.511746 0.841719 0.427973 S\n0.488254 0.658281 0.927973 S\n0.487532 0.828267 0.670374 S\n0.512468 0.671733 0.170374 S\n0.012468 0.328267 0.329626 S\n0.987532 0.171733 0.829626 S\n0.692124 0.813954 0.544204 S\n0.307876 0.686046 0.044204 S\n0.807876 0.313954 0.455796 S\n0.192124 0.186046 0.955796 S\n0.180296 0.555531 0.605579 S\n0.819704 0.944469 0.105579 S\n0.319704 0.055531 0.394421 S\n0.680296 0.444469 0.894421 S\n0.482099 0.224633 0.696533 S\n0.517901 0.275367 0.196533 S\n0.017901 0.724633 0.303467 S\n0.982099 0.775367 0.803467 S\n0.380544 0.739419 0.551913 S\n0.619456 0.760581 0.051913 S\n0.119456 0.239419 0.448087 S\n0.880544 0.260581 0.948087 S\n0.907701 0.247585 0.691555 S\n0.092299 0.252415 0.191555 S\n0.592299 0.747585 0.308445 S\n0.407701 0.752415 0.808445 S\n0.193550 0.792387 0.683820 S\n0.806450 0.707613 0.183820 S\n0.306450 0.292387 0.316180 S\n0.693550 0.207613 0.816180 S\n0.699552 0.054445 0.642136 S\n0.300448 0.445555 0.142136 S\n0.800448 0.554445 0.357864 S\n0.199552 0.945555 0.857864 S\n0.680947 0.312012 0.578455 S\n0.319053 0.187988 0.078455 S\n0.819053 0.812012 0.421545 S\n0.180947 0.687988 0.921545 S\n0.461834 0.046101 0.551780 S\n0.538166 0.453899 0.051780 S\n0.038166 0.546101 0.448220 S\n0.961834 0.953899 0.948220 S\n0.987884 0.765985 0.555994 S\n0.012116 0.734015 0.055994 S\n0.512116 0.265985 0.444006 S\n0.487884 0.234015 0.944006 S\n",
"nsites": 120,
"nelements": 3,
"elements": [
"Rb",
"Sn",
"S"
],
"chemical_system": "Rb-S-Sn",
"density": 3.1638073183248956,
"density_atomic": 0.030587055492903262,
"volume": 3923.2282436549713,
"volume_molar": 19.68852726408151,
"formula_full": "Rb16 Sn32 S72",
"formula_reduced": "Rb2Sn4S9",
"formula_anonymous": "A2B4C9",
"energy": -550.73123296,
"energy_per_atom": -4.5894269413333335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -514.51523296,
"band_gap": 1.6863,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.85e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:29.550000Z",
"spacegroup": 19
},
{
"id": "mp-686484",
"created_at": "2022-09-04T14:44:03.948359Z",
"structure_string": "Li4 Ca36 Mg4 P28 O112\n1.0\n10.418717 0.000000 0.000000\n-5.209249 12.824830 0.000000\n-0.000042 -4.231887 17.542243\nLi Ca Mg P O\n4 36 4 28 112\ndirect\n0.763921 0.533358 0.923600 Li\n0.222588 0.443489 0.405098 Li\n0.965845 0.939402 0.656661 Li\n0.467806 0.939616 0.154467 Li\n0.306950 0.207098 0.964954 Ca\n0.607823 0.208431 0.672848 Ca\n0.314680 0.029822 0.767674 Ca\n0.891083 0.201378 0.967805 Ca\n0.508907 0.034928 0.973108 Ca\n0.723957 0.029915 0.775244 Ca\n0.155762 0.709181 0.712587 Ca\n0.345874 0.708676 0.920029 Ca\n0.564260 0.708563 0.717375 Ca\n0.804725 0.208757 0.462817 Ca\n0.112385 0.208639 0.171520 Ca\n0.934951 0.311062 0.785508 Ca\n0.167489 0.312729 0.575286 Ca\n0.819944 0.029228 0.263745 Ca\n0.365996 0.312861 0.795627 Ca\n0.390634 0.203944 0.470812 Ca\n0.001104 0.027638 0.474661 Ca\n0.219378 0.026014 0.276800 Ca\n0.626834 0.811395 0.529629 Ca\n0.653352 0.709483 0.213762 Ca\n0.845617 0.706569 0.418407 Ca\n0.063513 0.705702 0.217200 Ca\n0.896364 0.813060 0.824422 Ca\n0.199958 0.814812 0.549260 Ca\n0.560087 0.526644 0.524518 Ca\n0.956719 0.527464 0.516369 Ca\n0.430501 0.311465 0.283553 Ca\n0.773073 0.530473 0.723313 Ca\n0.666617 0.310426 0.075784 Ca\n0.861495 0.309411 0.299269 Ca\n0.127035 0.809717 0.031498 Ca\n0.386868 0.808078 0.325176 Ca\n0.698008 0.814599 0.050517 Ca\n0.055930 0.526924 0.023268 Ca\n0.455098 0.527497 0.016120 Ca\n0.276995 0.527286 0.224252 Ca\n0.001069 0.000978 0.002675 Mg\n0.503814 0.002206 0.498795 Mg\n0.253093 0.498795 0.751210 Mg\n0.753940 0.502703 0.251345 Mg\n0.602214 0.206208 0.865026 P\n0.199520 0.910834 0.890490 P\n0.478954 0.912993 0.655880 P\n0.690750 0.911735 0.911164 P\n0.026902 0.598851 0.845111 P\n0.318823 0.595536 0.586311 P\n0.961205 0.410736 0.640398 P\n0.552429 0.597782 0.865300 P\n0.188230 0.412098 0.909672 P\n0.474577 0.408341 0.660618 P\n0.101103 0.203936 0.364747 P\n0.828105 0.101673 0.595695 P\n0.698630 0.910353 0.388871 P\n0.979752 0.913010 0.156431 P\n0.032392 0.098446 0.839974 P\n0.289869 0.101045 0.617463 P\n0.188574 0.914232 0.411042 P\n0.525466 0.602187 0.347688 P\n0.822414 0.600356 0.090832 P\n0.852669 0.705712 0.620420 P\n0.456051 0.406851 0.137873 P\n0.056653 0.600907 0.364333 P\n0.685279 0.409365 0.409799 P\n0.969494 0.411594 0.159545 P\n0.326324 0.099375 0.094482 P\n0.527897 0.100165 0.336751 P\n0.789080 0.096081 0.116654 P\n0.350907 0.701237 0.116200 P\n0.481592 0.243337 0.873967 O\n0.692832 0.243988 0.805685 O\n0.691865 0.244624 0.944141 O\n0.297235 0.031017 0.904281 O\n0.539685 0.077381 0.844642 O\n0.526842 0.032346 0.692117 O\n0.153120 0.875178 0.803723 O\n0.072408 0.892187 0.936113 O\n0.451187 0.892097 0.568638 O\n0.723781 0.031981 0.914915 O\n0.333368 0.854113 0.688245 O\n0.588737 0.873659 0.675093 O\n0.291502 0.854506 0.914733 O\n0.968618 0.667046 0.803556 O\n0.563388 0.877632 0.959259 O\n0.649897 0.847189 0.822513 O\n0.218886 0.647273 0.562665 O\n0.809626 0.888986 0.939384 O\n0.474894 0.668667 0.585792 O\n0.055473 0.647310 0.933649 O\n0.986694 0.534019 0.654704 O\n0.163952 0.601433 0.808569 O\n0.302055 0.599946 0.676923 O\n0.902224 0.483246 0.829606 O\n0.287854 0.488141 0.537087 O\n0.437646 0.601451 0.816989 O\n0.556076 0.673302 0.946055 O\n0.969702 0.371282 0.552250 O\n0.810425 0.352017 0.667044 O\n0.693792 0.641157 0.830543 O\n0.259327 0.534356 0.942468 O\n0.549165 0.531831 0.664765 O\n0.072880 0.392037 0.684010 O\n0.986414 0.247033 0.373957 O\n0.036534 0.374143 0.928342 O\n0.188242 0.388155 0.816228 O\n0.194333 0.248664 0.304282 O\n0.328097 0.389397 0.694731 O\n0.531733 0.486187 0.879023 O\n0.449799 0.349404 0.574644 O\n0.187403 0.242955 0.446175 O\n0.694211 0.100932 0.562260 O\n0.947473 0.164612 0.555048 O\n0.565623 0.373434 0.708465 O\n0.263319 0.348637 0.936555 O\n0.833924 0.141267 0.684917 O\n0.800529 0.034296 0.406930 O\n0.043681 0.082354 0.349240 O\n0.028506 0.031402 0.194021 O\n0.940946 0.168382 0.835049 O\n0.203704 0.147427 0.577800 O\n0.653640 0.873698 0.299898 O\n0.573985 0.892986 0.435683 O\n0.957037 0.890771 0.067253 O\n0.833330 0.981220 0.579650 O\n0.356942 0.165983 0.693504 O\n0.177567 0.143258 0.814785 O\n0.224992 0.027888 0.414917 O\n0.831763 0.848540 0.184498 O\n0.048029 0.101417 0.922524 O\n0.410709 0.097192 0.564768 O\n0.095647 0.876555 0.175785 O\n0.783728 0.849799 0.414827 O\n0.949104 0.988286 0.786186 O\n0.193788 0.983681 0.624179 O\n0.467067 0.665376 0.304128 O\n0.065970 0.876700 0.456785 O\n0.152749 0.849558 0.326029 O\n0.721744 0.646237 0.059439 O\n0.312466 0.890765 0.444673 O\n0.976066 0.666594 0.084767 O\n0.555475 0.645562 0.435357 O\n0.794716 0.744516 0.555685 O\n0.483373 0.532756 0.158424 O\n0.662240 0.603275 0.308663 O\n0.810098 0.604263 0.175871 O\n0.809634 0.745170 0.696292 O\n0.014319 0.742966 0.621154 O\n0.403936 0.483505 0.327560 O\n0.788143 0.483235 0.035922 O\n0.940839 0.602873 0.316081 O\n0.059857 0.671720 0.446225 O\n0.463974 0.372218 0.054403 O\n0.307743 0.349670 0.164736 O\n0.191264 0.640613 0.324068 O\n0.755015 0.534139 0.445384 O\n0.788446 0.577723 0.594690 O\n0.058055 0.534813 0.166293 O\n0.564559 0.391019 0.183530 O\n0.533484 0.373081 0.429274 O\n0.683051 0.386676 0.320019 O\n0.834092 0.390080 0.193258 O\n0.039021 0.488512 0.376425 O\n0.947044 0.350393 0.071286 O\n0.194854 0.103947 0.060998 O\n0.449829 0.168859 0.057839 O\n0.064439 0.372693 0.209177 O\n0.768420 0.351512 0.439656 O\n0.339535 0.143692 0.184974 O\n0.442735 0.169436 0.331071 O\n0.698736 0.145311 0.074301 O\n0.328923 0.983953 0.077986 O\n0.863125 0.171749 0.195604 O\n0.680530 0.145099 0.309898 O\n0.542067 0.100991 0.426726 O\n0.912448 0.101699 0.067507 O\n0.450127 0.983029 0.285679 O\n0.694102 0.983230 0.127511 O\n0.297658 0.748420 0.056887 O\n0.306418 0.748171 0.198707 O\n0.517458 0.745677 0.120405 O\n0.292069 0.578959 0.094657 O\n",
"nsites": 184,
"nelements": 5,
"elements": [
"Li",
"Ca",
"Mg",
"P",
"O"
],
"chemical_system": "Ca-Li-Mg-O-P",
"density": 2.9945347040132932,
"density_atomic": 0.0784994911762178,
"volume": 2343.964237767501,
"volume_molar": 7.671566617522826,
"formula_full": "Li4 Ca36 Mg4 P28 O112",
"formula_reduced": "LiCa9Mg(PO4)7",
"formula_anonymous": "ABC7D9E28",
"energy": -1388.71649575,
"energy_per_atom": -7.547372259510869,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1311.77249575,
"band_gap": 4.7063,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003017,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:20.501000Z",
"spacegroup": 1
},
{
"id": "mp-851257",
"created_at": "2022-09-04T14:44:03.994750Z",
"structure_string": "V8 O4 F20\n1.0\n5.266093 0.000000 0.000000\n2.626142 4.757012 0.000000\n2.566261 0.985959 17.221717\nV O F\n8 4 20\ndirect\n0.600880 0.649912 0.119884 V\n0.131256 0.107649 0.623888 V\n0.234106 0.286030 0.253546 V\n0.746467 0.726727 0.756678 V\n0.872047 0.877331 0.373525 V\n0.391036 0.373883 0.873710 V\n0.012933 0.001060 0.002298 V\n0.491760 0.518730 0.504247 V\n0.392433 0.790173 0.559890 O\n0.382103 0.795067 0.047766 O\n0.134374 0.560077 0.307022 O\n0.601753 0.579486 0.828297 O\n0.831756 0.845878 0.090034 F\n0.911456 0.329548 0.061230 F\n0.346550 0.943243 0.192371 F\n0.629439 0.054198 0.287248 F\n0.352845 0.312835 0.583887 F\n0.145768 0.527066 0.785845 F\n0.416653 0.411228 0.162218 F\n0.907088 0.908078 0.669146 F\n0.111104 0.698017 0.460156 F\n0.847564 0.440769 0.683391 F\n0.089602 0.084005 0.336150 F\n0.887606 0.284886 0.536369 F\n0.626108 0.214926 0.962723 F\n0.651789 0.671178 0.411983 F\n0.860908 0.458418 0.206645 F\n0.372380 0.958803 0.711105 F\n0.679223 0.044723 0.815161 F\n0.102793 0.688892 0.937924 F\n0.591858 0.201849 0.437964 F\n0.178853 0.160805 0.913340 F\n",
"nsites": 32,
"nelements": 3,
"elements": [
"V",
"O",
"F"
],
"chemical_system": "F-O-V",
"density": 3.2774293494031155,
"density_atomic": 0.07417383920811421,
"volume": 431.4189523103366,
"volume_molar": 8.118955179201793,
"formula_full": "V8 O4 F20",
"formula_reduced": "V2OF5",
"formula_anonymous": "AB2C5",
"energy": -228.09107877,
"energy_per_atom": -7.1278462115625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -202.50307877,
"band_gap": 1.2944,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.000367,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:22.202000Z",
"spacegroup": 1
},
{
"id": "mp-1225529",
"created_at": "2022-09-04T14:44:01.233287Z",
"structure_string": "Fe8 Si2 O18\n1.0\n15.651276 0.000000 0.000000\n0.000000 5.296713 0.000000\n0.000000 2.534968 4.691744\nFe Si O\n8 2 18\ndirect\n0.256220 0.674589 0.996606 Fe\n0.256147 0.333127 0.668914 Fe\n0.254006 0.013390 0.316709 Fe\n0.756220 0.325411 0.003394 Fe\n0.756147 0.666873 0.331086 Fe\n0.754006 0.986610 0.683291 Fe\n0.452578 0.319702 0.333634 Fe\n0.952578 0.680298 0.666366 Fe\n0.445310 0.656400 0.676618 Si\n0.945310 0.343600 0.323382 Si\n0.483174 0.402630 0.971223 O\n0.475729 0.617552 0.406719 O\n0.475574 0.966419 0.635955 O\n0.983174 0.597370 0.028777 O\n0.975729 0.382448 0.593281 O\n0.975574 0.033581 0.364045 O\n0.325803 0.321408 0.331883 O\n0.336374 0.647851 0.686216 O\n0.825803 0.678592 0.668117 O\n0.836374 0.352149 0.313784 O\n0.198103 0.358530 0.989438 O\n0.202488 0.674499 0.340244 O\n0.201910 0.997536 0.645456 O\n0.698103 0.641470 0.010562 O\n0.702488 0.325501 0.659756 O\n0.701910 0.002464 0.354544 O\n0.315585 0.997118 0.011299 O\n0.815585 0.002882 0.988701 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Fe",
"Si",
"O"
],
"chemical_system": "Fe-O-Si",
"density": 3.3766905791533515,
"density_atomic": 0.07198923069284764,
"volume": 388.94706514459097,
"volume_molar": 8.365335623177202,
"formula_full": "Fe8 Si2 O18",
"formula_reduced": "Fe4SiO9",
"formula_anonymous": "AB4C9",
"energy": -215.88682144,
"energy_per_atom": -7.710243622857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -185.47282144,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 36.0014612,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:25.316000Z",
"spacegroup": 4
}
]
}