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=volume&page=11528",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=volume&page=11526",
"results": [
{
"id": "mp-1203609",
"created_at": "2022-09-04T14:40:02.011267Z",
"structure_string": "Fe4 S16 N16 Cl16\n1.0\n8.387317 0.000000 0.000000\n0.000000 10.656608 0.000000\n-4.302464 0.000000 15.014103\nFe S N Cl\n4 16 16 16\ndirect\n0.232986 0.358409 0.743588 Fe\n0.767014 0.858409 0.756412 Fe\n0.767014 0.641591 0.256412 Fe\n0.232986 0.141591 0.243588 Fe\n0.635027 0.253648 0.605887 S\n0.364973 0.753648 0.894113 S\n0.364973 0.746352 0.394113 S\n0.635027 0.246352 0.105887 S\n0.854371 0.262788 0.391090 S\n0.145629 0.762788 0.108910 S\n0.145629 0.737212 0.608910 S\n0.854371 0.237212 0.891090 S\n0.745548 0.058516 0.494686 S\n0.254452 0.558516 0.005314 S\n0.254452 0.941484 0.505314 S\n0.745548 0.441484 0.994686 S\n0.743388 0.455731 0.500475 S\n0.256612 0.955731 0.999525 S\n0.256612 0.544269 0.499525 S\n0.743388 0.044269 0.000475 S\n0.865149 0.376694 0.458747 N\n0.134851 0.876694 0.041253 N\n0.134851 0.623306 0.541253 N\n0.865149 0.123306 0.958747 N\n0.651915 0.382758 0.560748 N\n0.348085 0.882758 0.939252 N\n0.348085 0.617242 0.439252 N\n0.651915 0.117242 0.060748 N\n0.797969 0.132631 0.420120 N\n0.202031 0.632631 0.079880 N\n0.202031 0.867369 0.579880 N\n0.797969 0.367369 0.920120 N\n0.725701 0.134212 0.579477 N\n0.274299 0.634212 0.920523 N\n0.274299 0.865788 0.420523 N\n0.725701 0.365788 0.079477 N\n0.315712 0.259244 0.873319 Cl\n0.684288 0.759244 0.626681 Cl\n0.684288 0.740756 0.126681 Cl\n0.315712 0.240756 0.373319 Cl\n0.198793 0.230672 0.628176 Cl\n0.801207 0.730672 0.871824 Cl\n0.801207 0.769328 0.371824 Cl\n0.198793 0.269328 0.128176 Cl\n0.997602 0.454407 0.738057 Cl\n0.002398 0.954407 0.761943 Cl\n0.002398 0.545593 0.261943 Cl\n0.997602 0.045593 0.238057 Cl\n0.421707 0.499944 0.734545 Cl\n0.578293 0.999944 0.765455 Cl\n0.578293 0.500056 0.265455 Cl\n0.421707 0.000056 0.234545 Cl\n",
"nsites": 52,
"nelements": 4,
"elements": [
"Fe",
"S",
"N",
"Cl"
],
"chemical_system": "Cl-Fe-N-S",
"density": 1.890458353134974,
"density_atomic": 0.03874912539399812,
"volume": 1341.9657726792027,
"volume_molar": 15.54135918880062,
"formula_full": "Fe4 S16 N16 Cl16",
"formula_reduced": "FeS4(NCl)4",
"formula_anonymous": "AB4C4D4",
"energy": -275.28262233000004,
"energy_per_atom": -5.293896583269231,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -259.68262233,
"band_gap": 0.4962,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.2767573,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:43.422000Z",
"spacegroup": 14
},
{
"id": "mp-1182833",
"created_at": "2022-09-04T14:47:23.482389Z",
"structure_string": "Fe16 P16 H32 N8 O64\n1.0\n5.024187 0.000000 -8.783452\n10.133893 7.538492 0.000000\n10.133893 -7.538492 0.000000\nFe P H N O\n16 16 32 8 64\ndirect\n0.910019 0.141861 0.010747 Fe\n0.589981 0.989253 0.858139 Fe\n0.089981 0.858139 0.989253 Fe\n0.410019 0.010747 0.141861 Fe\n0.599666 0.360022 0.982907 Fe\n0.900334 0.017093 0.639978 Fe\n0.400334 0.639978 0.017093 Fe\n0.099666 0.982907 0.360022 Fe\n0.750000 0.317124 0.682876 Fe\n0.250000 0.682876 0.317124 Fe\n0.250000 0.193562 0.806438 Fe\n0.750000 0.806438 0.193562 Fe\n0.750592 0.187503 0.312543 Fe\n0.749408 0.687457 0.812497 Fe\n0.249408 0.812497 0.687457 Fe\n0.250592 0.312543 0.187503 Fe\n0.087657 0.183189 0.107434 P\n0.412343 0.892566 0.816811 P\n0.912343 0.816811 0.892566 P\n0.587657 0.107434 0.183189 P\n0.459118 0.247992 0.917617 P\n0.040882 0.082383 0.752008 P\n0.540882 0.752008 0.082383 P\n0.959118 0.917617 0.247992 P\n0.534995 0.578306 0.755109 P\n0.965005 0.244891 0.421694 P\n0.465005 0.421694 0.244891 P\n0.034995 0.755109 0.578306 P\n0.917774 0.394893 0.815802 P\n0.582226 0.184198 0.605107 P\n0.082226 0.605107 0.184198 P\n0.417774 0.815802 0.394893 P\n0.198073 0.443272 0.875679 H\n0.301927 0.124321 0.556728 H\n0.801927 0.556728 0.124321 H\n0.698073 0.875679 0.443272 H\n0.241097 0.567981 0.850156 H\n0.258903 0.149844 0.432019 H\n0.758903 0.432019 0.149844 H\n0.741097 0.850156 0.567981 H\n0.057375 0.578745 0.893490 H\n0.442625 0.106510 0.421255 H\n0.942625 0.421255 0.106510 H\n0.557375 0.893490 0.578745 H\n0.161443 0.507942 0.987200 H\n0.338557 0.012800 0.492058 H\n0.838557 0.492058 0.012800 H\n0.661443 0.987200 0.507942 H\n0.560316 0.533056 0.356091 H\n0.939684 0.643909 0.466944 H\n0.439684 0.466944 0.643909 H\n0.060316 0.356091 0.533056 H\n0.632776 0.509289 0.463983 H\n0.867224 0.536017 0.490711 H\n0.367224 0.490711 0.536017 H\n0.132776 0.463983 0.509289 H\n0.721594 0.561590 0.326962 H\n0.778406 0.673038 0.438410 H\n0.278406 0.438410 0.673038 H\n0.221594 0.326962 0.561590 H\n0.726106 0.418211 0.363936 H\n0.773894 0.636064 0.581789 H\n0.273894 0.581789 0.636064 H\n0.226106 0.363936 0.418211 H\n0.163485 0.523928 0.901210 N\n0.336515 0.098790 0.476072 N\n0.836515 0.476072 0.098790 N\n0.663485 0.901210 0.523928 N\n0.660138 0.505886 0.377329 N\n0.839862 0.622671 0.494114 N\n0.339862 0.494114 0.622671 N\n0.160138 0.377329 0.505886 N\n0.912054 0.202820 0.151657 O\n0.587946 0.848343 0.797180 O\n0.087946 0.797180 0.848343 O\n0.412054 0.151657 0.202820 O\n0.132555 0.164335 0.979347 O\n0.367445 0.020653 0.835665 O\n0.867445 0.835665 0.020653 O\n0.632555 0.979347 0.164335 O\n0.172217 0.075189 0.179407 O\n0.327783 0.820593 0.924811 O\n0.827783 0.924811 0.820593 O\n0.672217 0.179407 0.075189 O\n0.114856 0.292713 0.112917 O\n0.385144 0.887083 0.707287 O\n0.885144 0.707287 0.887083 O\n0.614856 0.112917 0.292713 O\n0.393514 0.321682 0.018808 O\n0.106486 0.981192 0.678318 O\n0.606486 0.678318 0.981192 O\n0.893514 0.018808 0.321682 O\n0.607531 0.279682 0.844325 O\n0.892469 0.155675 0.720318 O\n0.392469 0.720318 0.155675 O\n0.107531 0.844325 0.279682 O\n0.495744 0.115012 0.963597 O\n0.004256 0.036403 0.884988 O\n0.504256 0.884988 0.036403 O\n0.995744 0.963597 0.115012 O\n0.347181 0.286254 0.849070 O\n0.152819 0.150930 0.713746 O\n0.652819 0.713746 0.150930 O\n0.847181 0.849070 0.286254 O\n0.502343 0.526811 0.887482 O\n0.997657 0.112518 0.473189 O\n0.497657 0.473189 0.112518 O\n0.002343 0.887482 0.526811 O\n0.378610 0.655942 0.739231 O\n0.121390 0.260769 0.344058 O\n0.621390 0.344058 0.260769 O\n0.878610 0.739231 0.655942 O\n0.599229 0.483422 0.674807 O\n0.900771 0.325193 0.516578 O\n0.400771 0.516578 0.325193 O\n0.099229 0.674807 0.483422 O\n0.647506 0.646913 0.719040 O\n0.852494 0.280960 0.353087 O\n0.352494 0.353087 0.280960 O\n0.147506 0.719040 0.646913 O\n0.838574 0.320558 0.927850 O\n0.661426 0.072150 0.679442 O\n0.161426 0.679442 0.072150 O\n0.338574 0.927850 0.320558 O\n0.859930 0.519972 0.845057 O\n0.640070 0.154943 0.480028 O\n0.140070 0.480028 0.154943 O\n0.359930 0.845057 0.519972 O\n0.876528 0.391620 0.712050 O\n0.623472 0.287950 0.608380 O\n0.123472 0.608380 0.287950 O\n0.376528 0.712050 0.391620 O\n0.093626 0.352320 0.787814 O\n0.406374 0.212186 0.647680 O\n0.906374 0.647680 0.212186 O\n0.593626 0.787814 0.352320 O\n",
"nsites": 136,
"nelements": 5,
"elements": [
"Fe",
"P",
"H",
"N",
"O"
],
"chemical_system": "Fe-H-N-O-P",
"density": 3.164364862258452,
"density_atomic": 0.10134046382884651,
"volume": 1342.0108302414112,
"volume_molar": 5.942483912616355,
"formula_full": "Fe16 P16 H32 N8 O64",
"formula_reduced": "Fe2P2H4NO8",
"formula_anonymous": "AB2C2D4E8",
"energy": -965.70601206,
"energy_per_atom": -7.100779500441177,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -882.75401206,
"band_gap": 1.8033,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 72.0262941,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:07.960000Z",
"spacegroup": 15
},
{
"id": "mp-1096622",
"created_at": "2022-09-04T14:44:12.393091Z",
"structure_string": "Li2 Ca1 Al1\n1.0\n-6.164625 6.212389 8.760967\n6.164625 -6.212389 8.760967\n6.164625 6.212389 -8.760967\nLi Ca Al\n2 1 1\ndirect\n0.223687 0.000000 0.223687 Li\n0.776313 0.000000 0.776313 Li\n0.500000 0.000000 0.500000 Ca\n0.000000 0.000000 0.000000 Al\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Li",
"Ca",
"Al"
],
"chemical_system": "Al-Ca-Li",
"density": 0.10014821475888698,
"density_atomic": 0.0029804555573355387,
"volume": 1342.0767137946896,
"volume_molar": 202.05437202974636,
"formula_full": "Li2 Ca1 Al1",
"formula_reduced": "Li2CaAl",
"formula_anonymous": "ABC2",
"energy": -3.92750143,
"energy_per_atom": -0.9818753575,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -3.92750143,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.9997881,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:34.381000Z",
"spacegroup": 71
},
{
"id": "mp-757647",
"created_at": "2022-09-04T14:40:33.760870Z",
"structure_string": "Li8 Mn8 Si24 O60\n1.0\n7.296621 -8.931055 0.000000\n7.296621 8.931055 0.000000\n0.000000 0.000000 10.297635\nLi Mn Si O\n8 8 24 60\ndirect\n0.503488 0.996512 0.750000 Li\n0.996512 0.503488 0.250000 Li\n0.396327 0.603673 0.741787 Li\n0.603673 0.396327 0.258213 Li\n0.896327 0.103673 0.758213 Li\n0.103673 0.896327 0.241787 Li\n0.003488 0.496512 0.750000 Li\n0.496512 0.003488 0.250000 Li\n0.243748 0.243748 0.000000 Mn\n0.341221 0.158779 0.250000 Mn\n0.158779 0.341221 0.750000 Mn\n0.256252 0.256252 0.500000 Mn\n0.743748 0.743748 0.500000 Mn\n0.658779 0.841221 0.750000 Mn\n0.841221 0.658779 0.250000 Mn\n0.756252 0.756252 0.000000 Mn\n0.032732 0.186715 0.191085 Si\n0.186715 0.032732 0.808915 Si\n0.582353 0.196076 0.459316 Si\n0.696076 0.082353 0.959316 Si\n0.196076 0.582353 0.540684 Si\n0.082353 0.696076 0.040684 Si\n0.467268 0.313285 0.691085 Si\n0.313285 0.467268 0.308915 Si\n0.024558 0.758319 0.513667 Si\n0.758319 0.024558 0.486333 Si\n0.258319 0.524558 0.013667 Si\n0.524558 0.258319 0.986333 Si\n0.241681 0.975442 0.513667 Si\n0.975442 0.241681 0.486333 Si\n0.475442 0.741681 0.013667 Si\n0.741681 0.475442 0.986333 Si\n0.532732 0.686715 0.308915 Si\n0.686715 0.532732 0.691085 Si\n0.803924 0.417647 0.459316 Si\n0.303924 0.917647 0.040684 Si\n0.917647 0.303924 0.959316 Si\n0.417647 0.803924 0.540684 Si\n0.967268 0.813285 0.808915 Si\n0.813285 0.967268 0.191085 Si\n0.011360 0.247753 0.331450 O\n0.247753 0.011360 0.668550 O\n0.163606 0.163451 0.166156 O\n0.163451 0.163606 0.833844 O\n0.089489 0.248459 0.576029 O\n0.248459 0.089489 0.423971 O\n0.410511 0.251541 0.076029 O\n0.251541 0.410511 0.923971 O\n0.336394 0.336549 0.666156 O\n0.336549 0.336394 0.333844 O\n0.515582 0.157184 0.325810 O\n0.657184 0.015582 0.825810 O\n0.157184 0.515582 0.674190 O\n0.015582 0.657184 0.174190 O\n0.719562 0.995853 0.079735 O\n0.495853 0.219562 0.579735 O\n0.219562 0.495853 0.420265 O\n0.995853 0.719562 0.920265 O\n0.593742 0.149510 0.016110 O\n0.649510 0.093742 0.516110 O\n0.093742 0.649510 0.483890 O\n0.149510 0.593742 0.983890 O\n0.252247 0.488640 0.168550 O\n0.488640 0.252247 0.831450 O\n0.059718 0.940282 0.819044 O\n0.382474 0.617526 0.974001 O\n0.676887 0.323113 0.429038 O\n0.940282 0.059718 0.180956 O\n0.823113 0.176887 0.929038 O\n0.882474 0.117526 0.525999 O\n0.559718 0.440282 0.680956 O\n0.617526 0.382474 0.025999 O\n0.440282 0.559718 0.319044 O\n0.176887 0.823113 0.070962 O\n0.117526 0.882474 0.474001 O\n0.323113 0.676887 0.570962 O\n0.511360 0.747753 0.168550 O\n0.747753 0.511360 0.831450 O\n0.406258 0.850490 0.983890 O\n0.850490 0.406258 0.016110 O\n0.906258 0.350490 0.516110 O\n0.350490 0.906258 0.483890 O\n0.280438 0.004147 0.920265 O\n0.004147 0.280438 0.079735 O\n0.780438 0.504147 0.579735 O\n0.504147 0.780438 0.420265 O\n0.484418 0.842816 0.674190 O\n0.984418 0.342816 0.825810 O\n0.842816 0.484418 0.325810 O\n0.342816 0.984418 0.174190 O\n0.663606 0.663451 0.333844 O\n0.663451 0.663606 0.666156 O\n0.748459 0.589489 0.076029 O\n0.589489 0.748459 0.923971 O\n0.751541 0.910511 0.576029 O\n0.910511 0.751541 0.423971 O\n0.836549 0.836394 0.166156 O\n0.836394 0.836549 0.833844 O\n0.752247 0.988640 0.331450 O\n0.988640 0.752247 0.668550 O\n",
"nsites": 100,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Si",
"O"
],
"chemical_system": "Li-Mn-O-Si",
"density": 2.634162611591304,
"density_atomic": 0.07450886666197691,
"volume": 1342.122145726203,
"volume_molar": 8.082448478676426,
"formula_full": "Li8 Mn8 Si24 O60",
"formula_reduced": "Li2Mn2(Si2O5)3",
"formula_anonymous": "A2B2C6D15",
"energy": -800.6817358599999,
"energy_per_atom": -8.0068173586,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -746.11773586,
"band_gap": 3.2082,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 31.9389079,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:06.167000Z",
"spacegroup": 64
},
{
"id": "mp-583645",
"created_at": "2022-09-04T14:41:03.778775Z",
"structure_string": "Ba8 Ca8 Sn24\n1.0\n4.783710 -8.051767 0.000000\n4.783710 8.051767 0.000000\n0.000000 0.000000 17.423650\nBa Ca Sn\n8 8 24\ndirect\n0.323500 0.323500 0.913958 Ba\n0.716543 0.283457 0.500000 Ba\n0.676500 0.676500 0.086042 Ba\n0.176500 0.176500 0.413958 Ba\n0.283457 0.716543 0.500000 Ba\n0.783457 0.216543 0.000000 Ba\n0.823500 0.823500 0.586042 Ba\n0.216543 0.783457 0.000000 Ba\n0.144137 0.875579 0.228490 Ca\n0.124421 0.855863 0.771510 Ca\n0.355863 0.624421 0.728490 Ca\n0.375579 0.644137 0.271510 Ca\n0.624421 0.355863 0.728490 Ca\n0.644137 0.375579 0.271510 Ca\n0.875579 0.144137 0.228490 Ca\n0.855863 0.124421 0.771510 Ca\n0.066404 0.303201 0.591908 Sn\n0.433596 0.196799 0.091908 Sn\n0.433656 0.433656 0.584993 Sn\n0.488025 0.041245 0.836378 Sn\n0.779746 0.779746 0.280739 Sn\n0.988025 0.541245 0.663622 Sn\n0.541245 0.988025 0.663622 Sn\n0.303201 0.066404 0.591908 Sn\n0.011975 0.458755 0.336378 Sn\n0.511975 0.958755 0.163622 Sn\n0.196799 0.433596 0.091908 Sn\n0.720254 0.720254 0.780739 Sn\n0.566344 0.566344 0.415007 Sn\n0.279746 0.279746 0.219261 Sn\n0.566404 0.803201 0.908092 Sn\n0.803201 0.566404 0.908092 Sn\n0.041245 0.488025 0.836378 Sn\n0.066344 0.066344 0.084993 Sn\n0.458755 0.011975 0.336378 Sn\n0.220254 0.220254 0.719261 Sn\n0.696799 0.933596 0.408092 Sn\n0.958755 0.511975 0.163622 Sn\n0.933596 0.696799 0.408092 Sn\n0.933656 0.933656 0.915007 Sn\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Ba",
"Ca",
"Sn"
],
"chemical_system": "Ba-Ca-Sn",
"density": 5.280521582970416,
"density_atomic": 0.029801272896675272,
"volume": 1342.2245465381625,
"volume_molar": 20.20766287694996,
"formula_full": "Ba8 Ca8 Sn24",
"formula_reduced": "BaCaSn3",
"formula_anonymous": "ABC3",
"energy": -151.95831507,
"energy_per_atom": -3.79895787675,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -151.95831507,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0184868,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:16.180000Z",
"spacegroup": 64
},
{
"id": "mp-697211",
"created_at": "2022-09-04T14:43:02.274765Z",
"structure_string": "Na8 Ca4 Pb12 C20 O60\n1.0\n5.363618 9.257876 0.000000\n-5.363618 9.257876 0.000000\n0.000000 0.231052 13.515939\nNa Ca Pb C O\n8 4 12 20 60\ndirect\n0.526424 0.522966 0.404637 Na\n0.522966 0.526424 0.904637 Na\n0.949713 0.526350 0.904811 Na\n0.526350 0.949713 0.404811 Na\n0.473394 0.051841 0.156762 Na\n0.478780 0.047552 0.652293 Na\n0.047552 0.478780 0.152293 Na\n0.051841 0.473394 0.656762 Na\n0.953583 0.522430 0.410529 Ca\n0.522430 0.953583 0.910529 Ca\n0.473434 0.480165 0.161338 Ca\n0.480165 0.473434 0.661338 Ca\n0.850208 0.309620 0.247049 Pb\n0.854170 0.314134 0.749001 Pb\n0.314134 0.854170 0.249001 Pb\n0.309620 0.850208 0.747049 Pb\n0.167838 0.147264 0.499408 Pb\n0.147264 0.167838 0.999408 Pb\n0.836094 0.848258 0.241048 Pb\n0.848258 0.836094 0.741048 Pb\n0.688362 0.161401 0.995869 Pb\n0.686511 0.151094 0.491599 Pb\n0.161401 0.688362 0.495869 Pb\n0.151094 0.686511 0.991599 Pb\n0.000884 0.999362 0.925222 C\n0.792560 0.409349 0.027726 C\n0.795048 0.409106 0.526986 C\n0.998379 0.000836 0.675162 C\n0.666081 0.664091 0.249709 C\n0.409106 0.795048 0.026986 C\n0.664091 0.666081 0.749709 C\n0.409349 0.792560 0.527726 C\n0.798246 0.793137 0.525145 C\n0.793137 0.798246 0.025145 C\n0.202054 0.207231 0.277973 C\n0.207231 0.202054 0.777973 C\n0.591480 0.205831 0.274974 C\n0.590573 0.203784 0.777101 C\n0.999362 0.000884 0.425222 C\n0.335856 0.330588 0.999601 C\n0.330588 0.335856 0.499601 C\n0.203784 0.590573 0.277101 C\n0.205831 0.591480 0.774974 C\n0.000836 0.998379 0.175162 C\n0.929443 0.140642 0.425872 O\n0.930772 0.139943 0.927890 O\n0.699762 0.381895 0.075554 O\n0.703445 0.381164 0.573571 O\n0.911413 0.379964 0.074245 O\n0.914036 0.383065 0.571070 O\n0.770279 0.461551 0.438913 O\n0.768252 0.460004 0.940221 O\n0.381164 0.703445 0.073571 O\n0.381895 0.699762 0.575554 O\n0.593033 0.596477 0.743584 O\n0.596477 0.593033 0.243584 O\n0.460004 0.768252 0.440221 O\n0.806974 0.593300 0.256693 O\n0.139943 0.930772 0.427890 O\n0.461551 0.770279 0.938913 O\n0.803808 0.596471 0.748437 O\n0.140642 0.929443 0.925872 O\n0.071072 0.069110 0.178431 O\n0.069110 0.071072 0.678431 O\n0.593300 0.806974 0.756693 O\n0.596471 0.803808 0.248437 O\n0.383065 0.914036 0.071070 O\n0.379964 0.911413 0.574245 O\n0.765113 0.771670 0.938617 O\n0.771670 0.765113 0.438617 O\n0.912044 0.709131 0.070410 O\n0.917924 0.699764 0.569717 O\n0.291014 0.087585 0.325208 O\n0.299869 0.082958 0.825091 O\n0.699764 0.917924 0.069717 O\n0.709131 0.912044 0.570410 O\n0.087585 0.291014 0.825208 O\n0.082958 0.299869 0.325091 O\n0.228203 0.232160 0.190182 O\n0.232160 0.228203 0.690182 O\n0.623004 0.085878 0.321365 O\n0.619030 0.084276 0.823271 O\n0.406878 0.190065 0.993802 O\n0.400292 0.196170 0.497394 O\n0.929893 0.929900 0.426241 O\n0.929900 0.929893 0.926241 O\n0.860345 0.069740 0.175316 O\n0.196170 0.400292 0.997394 O\n0.537687 0.232846 0.187756 O\n0.859075 0.070050 0.676129 O\n0.190065 0.406878 0.493802 O\n0.537845 0.231172 0.689494 O\n0.406689 0.400723 0.007206 O\n0.400723 0.406689 0.507206 O\n0.615103 0.300739 0.318690 O\n0.616125 0.297104 0.820886 O\n0.231172 0.537845 0.189494 O\n0.232846 0.537687 0.687756 O\n0.085878 0.623004 0.821365 O\n0.084276 0.619030 0.323271 O\n0.297104 0.616125 0.320886 O\n0.300739 0.615103 0.818690 O\n0.070050 0.859075 0.176129 O\n0.069740 0.860345 0.675316 O\n",
"nsites": 104,
"nelements": 5,
"elements": [
"Na",
"Ca",
"Pb",
"C",
"O"
],
"chemical_system": "C-Ca-Na-O-Pb",
"density": 4.9864998244381455,
"density_atomic": 0.07747969839279575,
"volume": 1342.2871043296443,
"volume_molar": 7.772540271736465,
"formula_full": "Na8 Ca4 Pb12 C20 O60",
"formula_reduced": "Na2CaPb3(CO3)5",
"formula_anonymous": "AB2C3D5E15",
"energy": -757.1585241700001,
"energy_per_atom": -7.280370424711539,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -715.93852417,
"band_gap": 3.5468,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:02.591000Z",
"spacegroup": 9
},
{
"id": "mp-559994",
"created_at": "2022-09-04T14:39:58.786423Z",
"structure_string": "La24 S16 Br4 N12\n1.0\n4.111800 0.000000 0.000000\n0.000000 11.704360 0.000000\n0.000000 0.000000 27.893189\nLa S Br N\n24 16 4 12\ndirect\n0.750000 0.100030 0.036059 La\n0.250000 0.246567 0.671534 La\n0.750000 0.755011 0.063857 La\n0.750000 0.600030 0.463941 La\n0.250000 0.375630 0.282908 La\n0.250000 0.441766 0.077745 La\n0.750000 0.558234 0.922255 La\n0.250000 0.439036 0.808345 La\n0.250000 0.244989 0.936143 La\n0.750000 0.255011 0.436143 La\n0.250000 0.746567 0.828466 La\n0.750000 0.058234 0.577745 La\n0.750000 0.753433 0.328466 La\n0.750000 0.124370 0.782908 La\n0.250000 0.941766 0.422255 La\n0.250000 0.875630 0.217092 La\n0.750000 0.060964 0.308345 La\n0.750000 0.624370 0.717092 La\n0.250000 0.939036 0.691655 La\n0.250000 0.899970 0.963941 La\n0.750000 0.253433 0.171534 La\n0.250000 0.744989 0.563857 La\n0.750000 0.560964 0.191655 La\n0.250000 0.399970 0.536059 La\n0.750000 0.810473 0.637005 S\n0.750000 0.792985 0.897500 S\n0.250000 0.635775 0.263894 S\n0.750000 0.864225 0.763894 S\n0.750000 0.854354 0.504986 S\n0.250000 0.689527 0.137005 S\n0.750000 0.310473 0.862995 S\n0.250000 0.145646 0.495014 S\n0.250000 0.135775 0.236106 S\n0.750000 0.292985 0.602500 S\n0.750000 0.354354 0.995014 S\n0.750000 0.364225 0.736106 S\n0.250000 0.207015 0.102500 S\n0.250000 0.645646 0.004986 S\n0.250000 0.189527 0.362995 S\n0.250000 0.707015 0.397500 S\n0.750000 0.462014 0.362332 Br\n0.750000 0.962014 0.137668 Br\n0.250000 0.537986 0.637668 Br\n0.250000 0.037986 0.862332 Br\n0.250000 0.598120 0.514021 N\n0.250000 0.098120 0.985979 N\n0.750000 0.401880 0.485979 N\n0.250000 0.613441 0.762569 N\n0.750000 0.437042 0.125663 N\n0.750000 0.386559 0.237431 N\n0.250000 0.113441 0.737431 N\n0.250000 0.062958 0.625663 N\n0.750000 0.886559 0.262569 N\n0.750000 0.937042 0.374337 N\n0.250000 0.562958 0.874337 N\n0.750000 0.901880 0.014021 N\n",
"nsites": 56,
"nelements": 4,
"elements": [
"La",
"S",
"Br",
"N"
],
"chemical_system": "Br-La-N-S",
"density": 5.361755962823712,
"density_atomic": 0.041716724759219406,
"volume": 1342.3872636986916,
"volume_molar": 14.435794743615642,
"formula_full": "La24 S16 Br4 N12",
"formula_reduced": "La6S4BrN3",
"formula_anonymous": "AB3C4D6",
"energy": -415.52828534,
"energy_per_atom": -7.420147952500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -401.01228534,
"band_gap": 1.4261,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0244304,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:50.719000Z",
"spacegroup": 62
},
{
"id": "mp-1203248",
"created_at": "2022-09-04T14:47:42.924648Z",
"structure_string": "Ti2 H48 C12 I6 N24 O12\n1.0\n7.050790 -9.043627 0.000000\n7.050790 9.043627 0.000000\n-4.548930 0.000000 10.526541\nTi H C I N O\n2 48 12 6 24 12\ndirect\n0.250000 0.250000 0.250000 Ti\n0.750000 0.750000 0.750000 Ti\n0.134529 0.610198 0.510137 H\n0.510137 0.134529 0.610198 H\n0.610198 0.510137 0.134529 H\n0.010137 0.110198 0.634529 H\n0.634529 0.010137 0.110198 H\n0.110198 0.634529 0.010137 H\n0.865471 0.389802 0.489863 H\n0.489863 0.865471 0.389802 H\n0.389802 0.489863 0.865471 H\n0.989863 0.889802 0.365471 H\n0.365471 0.989863 0.889802 H\n0.889802 0.365471 0.989863 H\n0.133363 0.471843 0.550170 H\n0.550170 0.133363 0.471843 H\n0.471843 0.550170 0.133363 H\n0.050170 0.971843 0.633363 H\n0.633363 0.050170 0.971843 H\n0.971843 0.633363 0.050170 H\n0.866637 0.528157 0.449830 H\n0.449830 0.866637 0.528157 H\n0.528157 0.449830 0.866637 H\n0.949830 0.028157 0.366637 H\n0.366637 0.949830 0.028157 H\n0.028157 0.366637 0.949830 H\n0.211514 0.640262 0.340579 H\n0.340579 0.211514 0.640262 H\n0.640262 0.340579 0.211514 H\n0.840579 0.140262 0.711514 H\n0.711514 0.840579 0.140262 H\n0.140262 0.711514 0.840579 H\n0.788486 0.359738 0.659421 H\n0.659421 0.788486 0.359738 H\n0.359738 0.659421 0.788486 H\n0.159421 0.859738 0.288486 H\n0.288486 0.159421 0.859738 H\n0.859738 0.288486 0.159421 H\n0.272947 0.528875 0.267113 H\n0.267113 0.272947 0.528875 H\n0.528875 0.267113 0.272947 H\n0.767113 0.028875 0.772947 H\n0.772947 0.767113 0.028875 H\n0.028875 0.772947 0.767113 H\n0.727053 0.471125 0.732887 H\n0.732887 0.727053 0.471125 H\n0.471125 0.732887 0.727053 H\n0.232887 0.971125 0.227053 H\n0.227053 0.232887 0.971125 H\n0.971125 0.227053 0.232887 H\n0.202623 0.486187 0.404703 C\n0.404703 0.202623 0.486187 C\n0.486187 0.404703 0.202623 C\n0.904703 0.986187 0.702623 C\n0.702623 0.904703 0.986187 C\n0.986187 0.702623 0.904703 C\n0.797377 0.513813 0.595297 C\n0.595297 0.797377 0.513813 C\n0.513813 0.595297 0.797377 C\n0.095297 0.013813 0.297377 C\n0.297377 0.095297 0.013813 C\n0.013813 0.297377 0.095297 C\n0.880664 0.619336 0.250000 I\n0.250000 0.880664 0.619336 I\n0.619336 0.250000 0.880664 I\n0.750000 0.119336 0.380664 I\n0.380664 0.750000 0.119336 I\n0.119336 0.380664 0.750000 I\n0.145362 0.522369 0.489563 N\n0.489563 0.145362 0.522369 N\n0.522369 0.489563 0.145362 N\n0.989563 0.022369 0.645362 N\n0.645362 0.989563 0.022369 N\n0.022369 0.645362 0.989563 N\n0.854638 0.477631 0.510437 N\n0.510437 0.854638 0.477631 N\n0.477631 0.510437 0.854638 N\n0.010437 0.977631 0.354638 N\n0.354638 0.010437 0.977631 N\n0.977631 0.354638 0.010437 N\n0.234146 0.559514 0.334676 N\n0.334676 0.234146 0.559514 N\n0.559514 0.334676 0.234146 N\n0.834676 0.059514 0.734146 N\n0.734146 0.834676 0.059514 N\n0.059514 0.734146 0.834676 N\n0.765854 0.440486 0.665324 N\n0.665324 0.765854 0.440486 N\n0.440486 0.665324 0.765854 N\n0.165324 0.940486 0.265854 N\n0.265854 0.165324 0.940486 N\n0.940486 0.265854 0.165324 N\n0.225724 0.380529 0.390646 O\n0.390646 0.225724 0.380529 O\n0.380529 0.390646 0.225724 O\n0.890646 0.880529 0.725724 O\n0.725724 0.890646 0.880529 O\n0.880529 0.725724 0.890646 O\n0.774276 0.619471 0.609354 O\n0.609354 0.774276 0.619471 O\n0.619471 0.609354 0.774276 O\n0.109354 0.119471 0.274276 O\n0.274276 0.109354 0.119471 O\n0.119471 0.274276 0.109354 O\n",
"nsites": 104,
"nelements": 6,
"elements": [
"Ti",
"H",
"C",
"I",
"N",
"O"
],
"chemical_system": "C-H-I-N-O-Ti",
"density": 1.9516931373188107,
"density_atomic": 0.07747065638523942,
"volume": 1342.4437697137575,
"volume_molar": 7.773447445770454,
"formula_full": "Ti2 H48 C12 I6 N24 O12",
"formula_reduced": "TiH24C6I3(N2O)6",
"formula_anonymous": "AB3C6D6E12F24",
"energy": -637.99572241,
"energy_per_atom": -6.134574253942308,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -618.81372241,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.1733183,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:17.120000Z",
"spacegroup": 167
},
{
"id": "mp-1218791",
"created_at": "2022-09-04T14:47:09.249927Z",
"structure_string": "Sr18 In2 P14 O56\n1.0\n5.401033 7.358684 0.000000\n-5.401033 7.358684 0.000000\n0.000000 7.023342 16.889134\nSr In P O\n18 2 14 56\ndirect\n0.954640 0.505092 0.253058 Sr\n0.495987 0.040181 0.249669 Sr\n0.040181 0.495987 0.749669 Sr\n0.505092 0.954640 0.753058 Sr\n0.158686 0.728352 0.860233 Sr\n0.270197 0.845356 0.640216 Sr\n0.845356 0.270197 0.140216 Sr\n0.728352 0.158686 0.360233 Sr\n0.287205 0.282560 0.412380 Sr\n0.719900 0.713974 0.087509 Sr\n0.713974 0.719900 0.587509 Sr\n0.282560 0.287205 0.912380 Sr\n0.165024 0.720133 0.365105 Sr\n0.278976 0.838468 0.135869 Sr\n0.838468 0.278976 0.635869 Sr\n0.720133 0.165024 0.865105 Sr\n0.495127 0.492935 0.514694 Sr\n0.492935 0.495127 0.014694 Sr\n0.000917 0.000525 0.499771 In\n0.000525 0.000917 0.999771 In\n0.104337 0.115651 0.793933 P\n0.884348 0.896018 0.706239 P\n0.896018 0.884348 0.206239 P\n0.115651 0.104337 0.293933 P\n0.412443 0.894169 0.943172 P\n0.105562 0.586623 0.557795 P\n0.586623 0.105562 0.057795 P\n0.894169 0.412443 0.443172 P\n0.411937 0.886014 0.448545 P\n0.113146 0.588155 0.052226 P\n0.588155 0.113146 0.552226 P\n0.886014 0.411937 0.948545 P\n0.473132 0.525908 0.748104 P\n0.525908 0.473132 0.248104 P\n0.615279 0.211005 0.599924 O\n0.789983 0.383212 0.900840 O\n0.383212 0.789983 0.400840 O\n0.211005 0.615279 0.099924 O\n0.613069 0.206840 0.104748 O\n0.795579 0.383253 0.396107 O\n0.383253 0.795579 0.896107 O\n0.206840 0.613069 0.604748 O\n0.476361 0.579498 0.170939 O\n0.412527 0.528580 0.322087 O\n0.528580 0.412527 0.822087 O\n0.579498 0.476361 0.670939 O\n0.504049 0.974312 0.116461 O\n0.024443 0.497032 0.384917 O\n0.497032 0.024443 0.884917 O\n0.974312 0.504049 0.616461 O\n0.226863 0.505460 0.986413 O\n0.493166 0.773687 0.515271 O\n0.773687 0.493166 0.015271 O\n0.505460 0.226863 0.486413 O\n0.215811 0.495165 0.495385 O\n0.502230 0.784101 0.006356 O\n0.784101 0.502230 0.506356 O\n0.495165 0.215811 0.995385 O\n0.703335 0.475200 0.234527 O\n0.527139 0.294058 0.264236 O\n0.294058 0.527139 0.764236 O\n0.475200 0.703335 0.734527 O\n0.014529 0.019570 0.875979 O\n0.980180 0.985690 0.624061 O\n0.985690 0.980180 0.124061 O\n0.019570 0.014529 0.375979 O\n0.248621 0.982873 0.492636 O\n0.017820 0.751738 0.008112 O\n0.751738 0.017820 0.508112 O\n0.982873 0.248621 0.992636 O\n0.989480 0.214001 0.249074 O\n0.786654 0.010702 0.250994 O\n0.010702 0.786654 0.750994 O\n0.214001 0.989480 0.749074 O\n0.496144 0.987570 0.607835 O\n0.011527 0.504973 0.893449 O\n0.504973 0.011527 0.393449 O\n0.987570 0.496144 0.107835 O\n0.797884 0.788617 0.192532 O\n0.211827 0.201956 0.307648 O\n0.201956 0.211827 0.807648 O\n0.788617 0.797884 0.692532 O\n0.249750 0.984940 0.990167 O\n0.016407 0.749915 0.510909 O\n0.749915 0.016407 0.010909 O\n0.984940 0.249750 0.490167 O\n0.974192 0.228927 0.752151 O\n0.770798 0.026397 0.747724 O\n0.026397 0.770798 0.247724 O\n0.228927 0.974192 0.252151 O\n",
"nsites": 90,
"nelements": 4,
"elements": [
"Sr",
"In",
"P",
"O"
],
"chemical_system": "In-O-P-Sr",
"density": 3.8794083671685957,
"density_atomic": 0.06703909577317356,
"volume": 1342.5002077073734,
"volume_molar": 8.983028023492267,
"formula_full": "Sr18 In2 P14 O56",
"formula_reduced": "Sr9In(PO4)7",
"formula_anonymous": "AB7C9D28",
"energy": -680.65058268,
"energy_per_atom": -7.562784251999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -642.17858268,
"band_gap": 4.0448,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0017841,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:57.879000Z",
"spacegroup": 9
},
{
"id": "mp-736542",
"created_at": "2022-09-04T14:39:59.852372Z",
"structure_string": "K12 Al8 Si16 O52\n1.0\n10.167634 0.000000 0.000000\n0.000000 8.527511 0.000000\n0.000000 0.076559 15.484360\nK Al Si O\n12 8 16 52\ndirect\n0.448632 0.753412 0.052122 K\n0.948632 0.246588 0.447878 K\n0.551368 0.246588 0.947878 K\n0.051368 0.753412 0.552122 K\n0.450516 0.753824 0.326479 K\n0.950516 0.246176 0.173521 K\n0.549484 0.246176 0.673521 K\n0.049484 0.753824 0.826479 K\n0.442835 0.748126 0.601214 K\n0.942835 0.251874 0.898786 K\n0.557165 0.251874 0.398786 K\n0.057165 0.748126 0.101214 K\n0.387182 0.932348 0.841384 Al\n0.887182 0.067652 0.658616 Al\n0.612818 0.067652 0.158616 Al\n0.112818 0.932348 0.341384 Al\n0.310815 0.443500 0.184270 Al\n0.810815 0.556500 0.315730 Al\n0.689185 0.556500 0.815730 Al\n0.189185 0.443500 0.684270 Al\n0.290926 0.436157 0.488843 Si\n0.790926 0.563843 0.011157 Si\n0.709074 0.563843 0.511157 Si\n0.209074 0.436157 0.988843 Si\n0.288763 0.063189 0.494187 Si\n0.788763 0.936811 0.005813 Si\n0.711237 0.936811 0.505813 Si\n0.211237 0.063189 0.994187 Si\n0.305840 0.054731 0.188010 Si\n0.805840 0.945269 0.311990 Si\n0.694160 0.945269 0.811990 Si\n0.194160 0.054731 0.688010 Si\n0.382713 0.559750 0.837014 Si\n0.882713 0.440250 0.662986 Si\n0.617287 0.440250 0.162986 Si\n0.117287 0.559750 0.337014 Si\n0.326026 0.249333 0.501110 O\n0.826026 0.750667 0.998890 O\n0.673974 0.750667 0.498890 O\n0.173974 0.249333 0.001110 O\n0.274997 0.949972 0.757486 O\n0.774997 0.050028 0.742514 O\n0.725003 0.050028 0.242514 O\n0.225003 0.949972 0.257486 O\n0.776219 0.444215 0.740441 O\n0.276219 0.555785 0.759559 O\n0.223781 0.555785 0.259559 O\n0.723781 0.444215 0.240441 O\n0.412600 0.965124 0.454327 O\n0.912600 0.034876 0.045673 O\n0.587400 0.034876 0.545673 O\n0.087400 0.965124 0.954327 O\n0.458742 0.995758 0.191983 O\n0.958742 0.004242 0.308017 O\n0.541258 0.004242 0.808017 O\n0.041258 0.995758 0.691983 O\n0.475452 0.509887 0.193941 O\n0.975452 0.490113 0.306059 O\n0.524548 0.490113 0.806059 O\n0.024548 0.509887 0.693941 O\n0.918403 0.473937 0.052836 O\n0.418403 0.526063 0.447164 O\n0.081597 0.526063 0.947164 O\n0.581597 0.473937 0.552836 O\n0.287090 0.241797 0.200320 O\n0.787090 0.758203 0.299680 O\n0.712910 0.758203 0.799680 O\n0.212910 0.241797 0.700320 O\n0.333543 0.447678 0.919756 O\n0.833543 0.552322 0.580244 O\n0.666457 0.552322 0.080244 O\n0.166457 0.447678 0.419756 O\n0.341552 0.038838 0.934409 O\n0.841552 0.961162 0.565591 O\n0.658448 0.961162 0.065591 O\n0.158448 0.038838 0.434409 O\n0.898944 0.263757 0.624497 O\n0.398944 0.736243 0.875503 O\n0.101056 0.736243 0.375503 O\n0.601056 0.263757 0.124497 O\n0.243621 0.508221 0.580826 O\n0.743621 0.491779 0.919174 O\n0.756379 0.491779 0.419174 O\n0.256379 0.508221 0.080826 O\n0.253075 0.998340 0.592168 O\n0.753075 0.001660 0.907832 O\n0.746925 0.001660 0.407832 O\n0.246925 0.998340 0.092168 O\n",
"nsites": 88,
"nelements": 4,
"elements": [
"K",
"Al",
"Si",
"O"
],
"chemical_system": "Al-K-O-Si",
"density": 2.4320841601989827,
"density_atomic": 0.06554615480459985,
"volume": 1342.5654069615139,
"volume_molar": 9.18763393207832,
"formula_full": "K12 Al8 Si16 O52",
"formula_reduced": "K3Al2Si4O13",
"formula_anonymous": "A2B3C4D13",
"energy": -654.7034560300001,
"energy_per_atom": -7.43981200034091,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -618.97945603,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.011804,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:05.720000Z",
"spacegroup": 14
},
{
"id": "mp-1196720",
"created_at": "2022-09-04T14:46:11.603777Z",
"structure_string": "K8 Ge4 C24 O52\n1.0\n8.894531 5.013633 0.000000\n-8.894531 5.013633 0.000000\n0.000000 3.864801 15.055477\nK Ge C O\n8 4 24 52\ndirect\n0.223087 0.662801 0.387736 K\n0.337199 0.776913 0.112264 K\n0.776913 0.337199 0.612264 K\n0.662801 0.223087 0.887736 K\n0.920801 0.739342 0.038406 K\n0.260658 0.079199 0.461594 K\n0.079199 0.260658 0.961594 K\n0.739342 0.920801 0.538406 K\n0.641679 0.358321 0.250000 Ge\n0.358321 0.641679 0.750000 Ge\n0.938284 0.061716 0.250000 Ge\n0.061716 0.938284 0.750000 Ge\n0.125675 0.953055 0.286879 C\n0.046945 0.874325 0.213121 C\n0.874325 0.046945 0.713121 C\n0.953055 0.125675 0.786879 C\n0.068653 0.376818 0.238221 C\n0.623182 0.931347 0.261779 C\n0.931347 0.623182 0.761779 C\n0.376818 0.068653 0.738221 C\n0.128488 0.358667 0.146777 C\n0.641333 0.871512 0.353223 C\n0.871512 0.641333 0.853223 C\n0.358667 0.128488 0.646777 C\n0.547111 0.561332 0.203620 C\n0.438668 0.452889 0.296380 C\n0.452889 0.438668 0.796380 C\n0.561332 0.547111 0.703620 C\n0.561545 0.196330 0.118024 C\n0.803670 0.438455 0.381976 C\n0.438455 0.803670 0.881976 C\n0.196330 0.561545 0.618024 C\n0.744500 0.290682 0.101239 C\n0.709318 0.255500 0.398761 C\n0.255500 0.709318 0.898761 C\n0.290682 0.744500 0.601239 C\n0.098795 0.061451 0.304204 O\n0.938549 0.901205 0.195796 O\n0.901205 0.938549 0.695796 O\n0.061451 0.098795 0.804204 O\n0.203442 0.915942 0.325327 O\n0.084058 0.796558 0.174673 O\n0.796558 0.084058 0.674673 O\n0.915942 0.203442 0.825327 O\n0.973759 0.241388 0.295287 O\n0.758612 0.026241 0.204713 O\n0.026241 0.758612 0.704713 O\n0.241388 0.973759 0.795287 O\n0.107149 0.505611 0.253213 O\n0.494389 0.892851 0.246787 O\n0.892851 0.494389 0.746787 O\n0.505611 0.107149 0.753213 O\n0.076870 0.211333 0.143013 O\n0.788667 0.923130 0.356987 O\n0.923130 0.788667 0.856987 O\n0.211333 0.076870 0.643013 O\n0.213812 0.469967 0.083726 O\n0.530033 0.786188 0.416274 O\n0.786188 0.530033 0.916274 O\n0.469967 0.213812 0.583726 O\n0.653544 0.531463 0.174707 O\n0.468537 0.346456 0.325293 O\n0.346456 0.468537 0.825293 O\n0.531463 0.653544 0.674707 O\n0.531520 0.662047 0.164220 O\n0.337953 0.468480 0.335780 O\n0.468480 0.337953 0.835780 O\n0.662047 0.531520 0.664220 O\n0.495349 0.211078 0.190952 O\n0.788922 0.504651 0.309048 O\n0.504651 0.788922 0.809048 O\n0.211078 0.495349 0.690952 O\n0.490887 0.118553 0.065990 O\n0.881447 0.509113 0.434010 O\n0.509113 0.881447 0.934010 O\n0.118553 0.490887 0.565990 O\n0.800329 0.373530 0.161962 O\n0.626470 0.199671 0.338038 O\n0.199671 0.626470 0.838038 O\n0.373530 0.800329 0.661962 O\n0.825183 0.287794 0.037418 O\n0.712206 0.174817 0.462582 O\n0.174817 0.712206 0.962582 O\n0.287794 0.825183 0.537418 O\n0.057437 0.202947 0.485414 O\n0.797053 0.942563 0.014586 O\n0.942563 0.797053 0.514586 O\n0.202947 0.057437 0.985414 O\n",
"nsites": 88,
"nelements": 4,
"elements": [
"K",
"Ge",
"C",
"O"
],
"chemical_system": "C-Ge-K-O",
"density": 2.1314660467285633,
"density_atomic": 0.06553639729257885,
"volume": 1342.7652973833042,
"volume_molar": 9.189001850551724,
"formula_full": "K8 Ge4 C24 O52",
"formula_reduced": "K2GeC6O13",
"formula_anonymous": "AB2C6D13",
"energy": -644.24056207,
"energy_per_atom": -7.320915478068182,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -608.51656207,
"band_gap": 0.2686999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0248634,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:25.595000Z",
"spacegroup": 15
},
{
"id": "mp-1096331",
"created_at": "2022-09-04T14:42:12.618205Z",
"structure_string": "Y2 In1 Hg1\n1.0\n-6.107341 6.269156 8.767690\n6.107341 -6.269156 8.767690\n6.107341 6.269156 -8.767690\nY In Hg\n2 1 1\ndirect\n0.000000 0.246422 0.246422 Y\n0.000000 0.753578 0.753578 Y\n0.000000 0.000000 0.000000 In\n0.000000 0.500000 0.500000 Hg\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Y",
"In",
"Hg"
],
"chemical_system": "Hg-In-Y",
"density": 0.6099343447576779,
"density_atomic": 0.0029788838359525813,
"volume": 1342.7848215238942,
"volume_molar": 202.16098014020923,
"formula_full": "Y2 In1 Hg1",
"formula_reduced": "Y2InHg",
"formula_anonymous": "ABC2",
"energy": -8.48753065,
"energy_per_atom": -2.1218826625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -8.48753065,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0260732,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:47.921000Z",
"spacegroup": 71
}
]
}