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=75",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_theoretical&page=73",
"results": [
{
"id": "mp-758493",
"created_at": "2022-09-04T14:39:29.662759Z",
"structure_string": "Li2 Fe2 Si8 O19\n1.0\n0.013917 4.946942 0.005807\n-6.756593 2.454506 0.088181\n-3.755758 0.003369 11.927894\nLi Fe Si O\n2 2 8 19\ndirect\n0.757966 0.803641 0.637058 Li\n0.564294 0.198736 0.363917 Li\n0.684502 0.600034 0.404343 Fe\n0.297983 0.405506 0.593378 Fe\n0.466596 0.758339 0.926731 Si\n0.866058 0.980751 0.168962 Si\n0.081142 0.864861 0.418649 Si\n0.328515 0.438905 0.829649 Si\n0.767042 0.558501 0.168888 Si\n0.951973 0.135527 0.580393 Si\n0.849635 0.019346 0.829701 Si\n0.225450 0.240555 0.072619 Si\n0.172562 0.967998 0.888572 O\n0.740829 0.834228 0.900091 O\n0.873185 0.998812 0.296570 O\n0.405722 0.866008 0.415169 O\n0.452643 0.612446 0.850584 O\n0.048435 0.636857 0.457542 O\n0.121939 0.528514 0.711815 O\n0.863642 0.755463 0.172612 O\n0.154905 0.365667 0.938082 O\n0.520603 0.632101 0.061112 O\n0.622009 0.244766 0.825581 O\n0.655497 0.466104 0.288112 O\n0.694139 0.362965 0.542141 O\n0.063647 0.384306 0.148793 O\n0.275618 0.136355 0.583158 O\n0.875372 0.000071 0.702349 O\n0.892079 0.000306 0.499706 O\n0.573278 0.168063 0.099701 O\n0.139810 0.029877 0.109268 O\n",
"nsites": 31,
"nelements": 4,
"elements": [
"Li",
"Fe",
"Si",
"O"
],
"chemical_system": "Fe-Li-O-Si",
"density": 2.73303684308804,
"density_atomic": 0.07798623173778277,
"volume": 397.50606368868984,
"volume_molar": 7.722056349957467,
"formula_full": "Li2 Fe2 Si8 O19",
"formula_reduced": "Li2Fe2Si8O19",
"formula_anonymous": "A2B2C8D19",
"energy": -248.40912191,
"energy_per_atom": -8.013197480967742,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -230.84412191,
"band_gap": 3.2863,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9996503,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:26.046000Z",
"spacegroup": 1
},
{
"id": "mp-1282822",
"created_at": "2022-09-04T14:39:29.664715Z",
"structure_string": "Sr12 Ta4 Co4 O28\n1.0\n-3.955737 3.955964 -0.003571\n-1.973138 1.973300 10.802910\n7.913854 7.914406 0.000035\nSr Ta Co O\n12 4 4 28\ndirect\n0.519239 0.961406 0.498863 Sr\n0.019349 0.961416 0.751172 Sr\n0.519241 0.961444 0.998848 Sr\n0.019140 0.961429 0.251113 Sr\n0.808461 0.383932 0.250179 Sr\n0.308494 0.383915 0.499806 Sr\n0.808559 0.383908 0.750224 Sr\n0.308539 0.383885 0.999782 Sr\n0.684439 0.632887 0.498827 Sr\n0.184573 0.632831 0.751281 Sr\n0.684495 0.632815 0.998740 Sr\n0.184416 0.632866 0.251149 Sr\n0.901674 0.196658 0.500123 Ta\n0.401634 0.196806 0.749778 Ta\n0.901581 0.196858 0.000203 Ta\n0.401622 0.196709 0.249895 Ta\n0.609359 0.786327 0.748030 Co\n0.109403 0.786278 0.001915 Co\n0.609351 0.786361 0.248129 Co\n0.109393 0.786347 0.501890 Co\n0.699569 0.602001 0.249441 O\n0.199594 0.602065 0.500574 O\n0.699652 0.602008 0.749388 O\n0.199665 0.601907 0.000598 O\n0.805100 0.390104 0.498443 O\n0.305020 0.390170 0.751661 O\n0.805067 0.390166 0.998349 O\n0.305114 0.390096 0.251542 O\n0.989412 0.019513 0.502249 O\n0.489396 0.019579 0.747970 O\n0.989396 0.019609 0.002039 O\n0.489455 0.019535 0.247735 O\n0.330139 0.807569 0.382610 O\n0.859624 0.805450 0.617561 O\n0.330298 0.807421 0.882342 O\n0.859760 0.805372 0.117798 O\n0.830164 0.807506 0.367478 O\n0.359810 0.805366 0.632343 O\n0.830277 0.807464 0.867573 O\n0.359594 0.805446 0.132359 O\n0.147067 0.205460 0.374918 O\n0.645772 0.208583 0.625083 O\n0.146948 0.205665 0.874897 O\n0.645672 0.208584 0.125111 O\n0.647112 0.205460 0.375084 O\n0.145642 0.208562 0.624897 O\n0.646893 0.205681 0.875105 O\n0.145826 0.208587 0.124904 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Sr",
"Ta",
"Co",
"O"
],
"chemical_system": "Co-O-Sr-Ta",
"density": 6.03549573276719,
"density_atomic": 0.07095056050769163,
"volume": 676.5274249637027,
"volume_molar": 8.487798710691159,
"formula_full": "Sr12 Ta4 Co4 O28",
"formula_reduced": "Sr3TaCoO7",
"formula_anonymous": "ABC3D7",
"energy": -375.3206269,
"energy_per_atom": -7.819179727083333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -349.5326269,
"band_gap": 1.0049,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.397000Z",
"spacegroup": 41
},
{
"id": "mp-1516692",
"created_at": "2022-09-04T14:39:29.671636Z",
"structure_string": "Ba1 Na1 Nd1 Fe1 O6\n1.0\n0.000000 -4.183206 -4.183206\n4.183206 0.000000 -4.183206\n4.183206 -4.183206 0.000000\nBa Na Nd Fe O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Na\n0.500000 0.500000 0.500000 Nd\n0.000000 0.000000 0.000000 Fe\n0.775668 0.224332 0.224332 O\n0.224332 0.775668 0.775668 O\n0.775668 0.224332 0.775668 O\n0.224332 0.775668 0.224332 O\n0.775668 0.775668 0.224332 O\n0.224332 0.224332 0.775668 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Ba",
"Na",
"Nd",
"Fe",
"O"
],
"chemical_system": "Ba-Fe-Na-Nd-O",
"density": 5.176511026351102,
"density_atomic": 0.0683033884635271,
"volume": 146.40562093548021,
"volume_molar": 8.816752573286648,
"formula_full": "Ba1 Na1 Nd1 Fe1 O6",
"formula_reduced": "BaNaNdFeO6",
"formula_anonymous": "ABCDE6",
"energy": -67.93495404000001,
"energy_per_atom": -6.793495404000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -61.55695404,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9999995,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:23.237000Z",
"spacegroup": 216
},
{
"id": "mp-1519155",
"created_at": "2022-09-04T14:39:29.673494Z",
"structure_string": "Ba4 Ce4 Eu4 W4 O24\n1.0\n8.823897 0.000000 0.000000\n0.000000 8.806700 0.000000\n0.000000 0.000000 8.782735\nBa Ce Eu W O\n4 4 4 4 24\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n0.500000 0.000000 0.500000 Ba\n0.000000 0.000000 0.500000 Ba\n0.750580 0.748841 0.750462 Ce\n0.249420 0.251159 0.750462 Ce\n0.249420 0.748841 0.249538 Ce\n0.750580 0.251159 0.249538 Ce\n0.000000 0.500000 0.500000 Eu\n0.500000 0.500000 0.000000 Eu\n0.500000 0.000000 0.000000 Eu\n0.000000 0.500000 0.000000 Eu\n0.249257 0.250847 0.250423 W\n0.750743 0.749153 0.250423 W\n0.750743 0.250847 0.749577 W\n0.249257 0.749153 0.749577 W\n0.012573 0.211781 0.283466 O\n0.987427 0.788219 0.283466 O\n0.987427 0.211781 0.716534 O\n0.012573 0.788219 0.716534 O\n0.288004 0.016456 0.205724 O\n0.288004 0.983544 0.794276 O\n0.711996 0.983544 0.205724 O\n0.711996 0.016456 0.794276 O\n0.207531 0.287309 0.013375 O\n0.792469 0.287309 0.986625 O\n0.207531 0.712691 0.986625 O\n0.792469 0.712691 0.013375 O\n0.487835 0.292022 0.212032 O\n0.512165 0.707978 0.212032 O\n0.512165 0.292022 0.787968 O\n0.487835 0.707978 0.787968 O\n0.212431 0.483655 0.292634 O\n0.212431 0.516345 0.707366 O\n0.787569 0.516345 0.292634 O\n0.787569 0.483655 0.707366 O\n0.289371 0.217201 0.485469 O\n0.710629 0.217201 0.514531 O\n0.289371 0.782799 0.514531 O\n0.710629 0.782799 0.485469 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Ba",
"Ce",
"Eu",
"W",
"O"
],
"chemical_system": "Ba-Ce-Eu-O-W",
"density": 6.902413620911925,
"density_atomic": 0.05860795662425292,
"volume": 682.5011876194187,
"volume_molar": 10.275295551778273,
"formula_full": "Ba4 Ce4 Eu4 W4 O24",
"formula_reduced": "BaCeEuWO6",
"formula_anonymous": "ABCDE6",
"energy": -169.53505685,
"energy_per_atom": -4.23837642125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -135.29505685,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.8600689,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.994000Z",
"spacegroup": 16
},
{
"id": "mp-1212059",
"created_at": "2022-09-04T14:39:29.674538Z",
"structure_string": "Li12 Tm4 N24 O72\n1.0\n7.592689 0.000000 0.000000\n0.000000 7.847460 0.000000\n0.000000 7.311987 24.136045\nLi Tm N O\n12 4 24 72\ndirect\n0.184189 0.927570 0.365912 Li\n0.815811 0.072430 0.634088 Li\n0.684189 0.072430 0.134088 Li\n0.315811 0.927570 0.865912 Li\n0.442226 0.744830 0.254643 Li\n0.557774 0.255170 0.745357 Li\n0.942226 0.255170 0.245357 Li\n0.057774 0.744830 0.754643 Li\n0.710049 0.783354 0.474080 Li\n0.289951 0.216646 0.525920 Li\n0.210049 0.216646 0.025920 Li\n0.789951 0.783354 0.974080 Li\n0.694066 0.366936 0.390328 Tm\n0.305934 0.633064 0.609672 Tm\n0.194066 0.633064 0.109672 Tm\n0.805934 0.366936 0.890328 Tm\n0.201743 0.999836 0.264757 N\n0.798257 0.000164 0.735243 N\n0.701743 0.000164 0.235243 N\n0.298257 0.999836 0.764757 N\n0.698034 0.468686 0.270453 N\n0.301966 0.531314 0.729547 N\n0.198034 0.531314 0.229547 N\n0.801966 0.468686 0.770453 N\n0.506304 0.800129 0.054270 N\n0.493696 0.199871 0.945730 N\n0.006304 0.199871 0.445730 N\n0.993696 0.800129 0.554270 N\n0.872284 0.535555 0.064135 N\n0.127716 0.464445 0.935865 N\n0.372284 0.464445 0.435865 N\n0.627716 0.535555 0.564135 N\n0.885176 0.680259 0.393434 N\n0.114824 0.319741 0.606566 N\n0.385176 0.319741 0.106566 N\n0.614824 0.680259 0.893434 N\n0.993237 0.955378 0.097481 N\n0.006763 0.044622 0.902519 N\n0.493237 0.044622 0.402519 N\n0.506763 0.955378 0.597481 N\n0.602957 0.547679 0.298696 O\n0.397043 0.452321 0.701304 O\n0.102957 0.452321 0.201304 O\n0.897043 0.547679 0.798696 O\n0.475141 0.804422 0.103478 O\n0.524859 0.195578 0.896522 O\n0.975141 0.195578 0.396522 O\n0.024859 0.804422 0.603478 O\n0.391785 0.721345 0.032217 O\n0.608215 0.278655 0.967783 O\n0.891785 0.278655 0.467783 O\n0.108215 0.721345 0.532217 O\n0.699742 0.511293 0.219825 O\n0.300258 0.488707 0.780175 O\n0.199742 0.488707 0.280175 O\n0.800258 0.511293 0.719825 O\n0.736481 0.500638 0.042416 O\n0.263519 0.499362 0.957584 O\n0.236481 0.499362 0.457584 O\n0.763519 0.500638 0.542416 O\n0.951402 0.809329 0.132732 O\n0.048598 0.190671 0.867268 O\n0.451402 0.190671 0.367268 O\n0.548598 0.809329 0.632732 O\n0.641698 0.869203 0.028963 O\n0.358302 0.130797 0.971037 O\n0.141698 0.130797 0.471037 O\n0.858302 0.869203 0.528963 O\n0.703619 0.958790 0.286586 O\n0.296381 0.041210 0.713414 O\n0.203619 0.041210 0.213414 O\n0.796381 0.958790 0.786586 O\n0.361688 0.955956 0.570759 O\n0.638312 0.044044 0.429241 O\n0.861688 0.044044 0.929241 O\n0.138312 0.955956 0.070759 O\n0.966695 0.808506 0.400857 O\n0.033305 0.191494 0.599143 O\n0.466695 0.191494 0.099143 O\n0.533305 0.808506 0.900857 O\n0.979160 0.660768 0.035660 O\n0.020840 0.339232 0.964340 O\n0.479160 0.339232 0.464340 O\n0.520840 0.660768 0.535660 O\n0.917896 0.459370 0.113373 O\n0.082104 0.540630 0.886627 O\n0.417896 0.540630 0.386627 O\n0.582104 0.459370 0.613373 O\n0.791913 0.338846 0.300644 O\n0.208087 0.661154 0.699356 O\n0.291913 0.661154 0.199356 O\n0.708087 0.338846 0.800644 O\n0.401858 0.907721 0.411937 O\n0.598142 0.092279 0.588063 O\n0.901858 0.092279 0.088063 O\n0.098142 0.907721 0.911937 O\n0.936155 0.589294 0.362303 O\n0.063845 0.410706 0.637697 O\n0.436155 0.410706 0.137697 O\n0.563845 0.589294 0.862303 O\n0.737940 0.632579 0.419260 O\n0.262060 0.367421 0.580740 O\n0.237940 0.367421 0.080740 O\n0.762060 0.632579 0.919260 O\n0.608582 0.914719 0.208849 O\n0.391418 0.085281 0.791151 O\n0.108582 0.085281 0.291151 O\n0.891418 0.914719 0.708849 O\n0.291644 0.869696 0.295159 O\n0.708356 0.130304 0.704841 O\n0.791644 0.130304 0.204841 O\n0.208356 0.869696 0.795159 O\n",
"nsites": 112,
"nelements": 4,
"elements": [
"Li",
"Tm",
"N",
"O"
],
"chemical_system": "Li-N-O-Tm",
"density": 2.5947148871602383,
"density_atomic": 0.07788022431907002,
"volume": 1438.1057704860166,
"volume_molar": 7.732567301459862,
"formula_full": "Li12 Tm4 N24 O72",
"formula_reduced": "Li3Tm(NO3)6",
"formula_anonymous": "AB3C6D18",
"energy": -757.87690867,
"energy_per_atom": -6.766758113125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -708.41290867,
"band_gap": 3.0238,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0171455,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:37.124000Z",
"spacegroup": 14
},
{
"id": "mp-1206587",
"created_at": "2022-09-04T14:39:29.682353Z",
"structure_string": "Eu2 O6\n1.0\n3.212853 0.000000 0.000000\n0.000000 4.958702 0.000000\n0.000000 0.000000 6.488179\nEu O\n2 6\ndirect\n0.500000 0.374385 0.010674 Eu\n0.500000 0.625615 0.510674 Eu\n0.500000 0.097040 0.617277 O\n0.500000 0.902960 0.117277 O\n0.000000 0.960542 0.029953 O\n0.000000 0.039458 0.529953 O\n0.000000 0.473254 0.269896 O\n0.000000 0.526746 0.769896 O\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Eu",
"O"
],
"chemical_system": "Eu-O",
"density": 6.424588432884406,
"density_atomic": 0.07739417926241672,
"volume": 103.36694666500415,
"volume_molar": 7.7811287843508445,
"formula_full": "Eu2 O6",
"formula_reduced": "EuO3",
"formula_anonymous": "AB3",
"energy": -63.91672986,
"energy_per_atom": -7.9895912325,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -59.79472986,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.1204855,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:28.976000Z",
"spacegroup": 26
},
{
"id": "mp-1226323",
"created_at": "2022-09-04T14:39:29.684766Z",
"structure_string": "Cr3 Ni1 P4\n1.0\n3.073360 0.000000 0.000000\n0.000000 5.336357 0.000000\n0.000000 0.010051 5.957828\nCr Ni P\n3 1 4\ndirect\n0.000000 0.008555 0.809052 Cr\n0.500000 0.493528 0.294631 Cr\n0.500000 0.993279 0.196542 Cr\n0.000000 0.506466 0.697387 Ni\n0.000000 0.693272 0.066203 P\n0.000000 0.184263 0.438458 P\n0.500000 0.307645 0.932361 P\n0.500000 0.812993 0.565367 P\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Cr",
"Ni",
"P"
],
"chemical_system": "Cr-Ni-P",
"density": 5.753868802120451,
"density_atomic": 0.08187356765070343,
"volume": 97.71163306490244,
"volume_molar": 7.35541510257891,
"formula_full": "Cr3 Ni1 P4",
"formula_reduced": "Cr3NiP4",
"formula_anonymous": "AB3C4",
"energy": -60.527903,
"energy_per_atom": -7.565987875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -60.527903,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9650124,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:27.026000Z",
"spacegroup": 6
},
{
"id": "mp-569581",
"created_at": "2022-09-04T14:39:29.834473Z",
"structure_string": "Bi2 Pt1\n1.0\n2.079949 -3.602578 0.000000\n2.079949 3.602578 0.000000\n0.000000 0.000000 5.607635\nBi Pt\n2 1\ndirect\n0.333333 0.666667 0.255011 Bi\n0.666667 0.333333 0.744989 Bi\n0.000000 0.000000 0.000000 Pt\n",
"nsites": 3,
"nelements": 2,
"elements": [
"Bi",
"Pt"
],
"chemical_system": "Bi-Pt",
"density": 12.113384375141644,
"density_atomic": 0.03569812800579847,
"volume": 84.03802013127154,
"volume_molar": 16.869626214074362,
"formula_full": "Bi2 Pt1",
"formula_reduced": "Bi2Pt",
"formula_anonymous": "AB2",
"energy": -14.48247209,
"energy_per_atom": -4.827490696666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -14.48247209,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0017522,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:26.582000Z",
"spacegroup": 164
},
{
"id": "mp-1274758",
"created_at": "2022-09-04T14:39:31.086297Z",
"structure_string": "Ti4 V4 O16\n1.0\n5.539251 0.296780 -0.001792\n-1.267969 -7.126583 2.688958\n2.849635 -4.549331 -5.367861\nTi V O\n4 4 16\ndirect\n0.625370 0.125467 0.307539 Ti\n0.622178 0.125809 0.818514 Ti\n0.136639 0.633984 0.562602 Ti\n0.117620 0.615202 0.062073 Ti\n0.990422 0.999996 0.502701 V\n0.494537 0.502607 0.250841 V\n0.006777 0.998049 0.998047 V\n0.506327 0.496219 0.748754 V\n0.310765 0.230498 0.365239 O\n0.316084 0.228063 0.863003 O\n0.821650 0.741775 0.608355 O\n0.798261 0.717958 0.121461 O\n0.938182 0.021364 0.251772 O\n0.939127 0.020225 0.768209 O\n0.438718 0.521635 0.517948 O\n0.438417 0.520194 0.001973 O\n0.813811 0.392497 0.201413 O\n0.806064 0.402732 0.695054 O\n0.317990 0.897124 0.446322 O\n0.299496 0.895683 0.951712 O\n0.198666 0.599263 0.300634 O\n0.180265 0.605011 0.803687 O\n0.699938 0.101261 0.551385 O\n0.682695 0.107385 0.050763 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Ti",
"V",
"O"
],
"chemical_system": "O-Ti-V",
"density": 3.8638760670618155,
"density_atomic": 0.08575405551665197,
"volume": 279.8701455622657,
"volume_molar": 7.022572546240224,
"formula_full": "Ti4 V4 O16",
"formula_reduced": "TiVO4",
"formula_anonymous": "ABC4",
"energy": -218.25874833,
"energy_per_atom": -9.09411451375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -200.46674833,
"band_gap": 0.8456000000000001,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 3.9999882,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:26.786000Z",
"spacegroup": 1
},
{
"id": "mp-1220423",
"created_at": "2022-09-04T14:39:29.697261Z",
"structure_string": "Nb6 Tl1 Te8\n1.0\n5.423263 -9.393367 0.000000\n5.423263 9.393367 0.000000\n0.000000 0.000000 3.683552\nNb Tl Te\n6 1 8\ndirect\n0.101270 0.612765 0.250293 Nb\n0.511495 0.898730 0.250293 Nb\n0.387235 0.488505 0.250293 Nb\n0.898730 0.387235 0.749707 Nb\n0.488505 0.101270 0.749707 Nb\n0.612765 0.511495 0.749707 Nb\n0.000000 0.000000 0.500000 Tl\n0.666667 0.333333 0.250218 Te\n0.333333 0.666667 0.749782 Te\n0.273063 0.936053 0.248071 Te\n0.662991 0.726937 0.248071 Te\n0.063947 0.337009 0.248071 Te\n0.726937 0.063947 0.751929 Te\n0.337009 0.273063 0.751929 Te\n0.936053 0.662991 0.751929 Te\n",
"nsites": 15,
"nelements": 3,
"elements": [
"Nb",
"Tl",
"Te"
],
"chemical_system": "Nb-Te-Tl",
"density": 7.887320702632864,
"density_atomic": 0.03996800782609035,
"volume": 375.3001667050387,
"volume_molar": 15.067402874328057,
"formula_full": "Nb6 Tl1 Te8",
"formula_reduced": "Nb6TlTe8",
"formula_anonymous": "AB6C8",
"energy": -97.85321274,
"energy_per_atom": -6.523547516,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -94.47721274,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0122559,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:37.137000Z",
"spacegroup": 147
},
{
"id": "mp-1184984",
"created_at": "2022-09-04T14:39:29.712981Z",
"structure_string": "K1 Ca3\n1.0\n5.753388 0.000000 0.000000\n0.000000 5.753388 0.000000\n0.000000 0.000000 5.753388\nK Ca\n1 3\ndirect\n0.000000 0.000000 0.000000 K\n0.000000 0.500000 0.500000 Ca\n0.500000 0.000000 0.500000 Ca\n0.500000 0.500000 0.000000 Ca\n",
"nsites": 4,
"nelements": 2,
"elements": [
"K",
"Ca"
],
"chemical_system": "Ca-K",
"density": 1.3892548871069084,
"density_atomic": 0.021003370903619468,
"volume": 190.44562029377332,
"volume_molar": 28.672258313365386,
"formula_full": "K1 Ca3",
"formula_reduced": "KCa3",
"formula_anonymous": "AB3",
"energy": -6.43984512,
"energy_per_atom": -1.60996128,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -6.43984512,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005623,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.266000Z",
"spacegroup": 221
},
{
"id": "mp-554545",
"created_at": "2022-09-04T14:39:31.285808Z",
"structure_string": "Bi4 Os4 O14\n1.0\n0.000000 5.227218 5.227218\n5.227218 0.000000 5.227218\n5.227218 5.227218 0.000000\nBi Os O\n4 4 14\ndirect\n0.125000 0.625000 0.125000 Bi\n0.125000 0.125000 0.625000 Bi\n0.625000 0.125000 0.125000 Bi\n0.125000 0.125000 0.125000 Bi\n0.625000 0.625000 0.125000 Os\n0.625000 0.125000 0.625000 Os\n0.625000 0.625000 0.625000 Os\n0.125000 0.625000 0.625000 Os\n0.297991 0.702009 0.702009 O\n0.297991 0.702009 0.297991 O\n0.547991 0.952009 0.547991 O\n0.297991 0.297991 0.702009 O\n0.250000 0.250000 0.250000 O\n0.702009 0.702009 0.297991 O\n0.952009 0.952009 0.547991 O\n0.702009 0.297991 0.297991 O\n0.952009 0.547991 0.547991 O\n0.000000 0.000000 0.000000 O\n0.547991 0.952009 0.952009 O\n0.952009 0.547991 0.952009 O\n0.702009 0.297991 0.702009 O\n0.547991 0.547991 0.952009 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Bi",
"Os",
"O"
],
"chemical_system": "Bi-O-Os",
"density": 10.584672555713775,
"density_atomic": 0.07701598021845146,
"volume": 285.65500221640036,
"volume_molar": 7.819339237023977,
"formula_full": "Bi4 Os4 O14",
"formula_reduced": "Bi2Os2O7",
"formula_anonymous": "A2B2C7",
"energy": -162.44916313,
"energy_per_atom": -7.384052869545454,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -152.83116313,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0016745,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:32.069000Z",
"spacegroup": 227
}
]
}