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=52",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_theoretical&page=50",
"results": [
{
"id": "mp-567909",
"created_at": "2022-09-04T14:42:00.508966Z",
"structure_string": "Pr1 Ni2 Sn2\n1.0\n-2.218181 2.218181 5.271972\n2.218181 -2.218181 5.271972\n2.218181 2.218181 -5.271972\nPr Ni Sn\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Pr\n0.250000 0.750000 0.500000 Ni\n0.750000 0.250000 0.500000 Ni\n0.364027 0.364027 0.000000 Sn\n0.635973 0.635973 0.000000 Sn\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Pr",
"Ni",
"Sn"
],
"chemical_system": "Ni-Pr-Sn",
"density": 7.933295438516804,
"density_atomic": 0.04818844986052383,
"volume": 103.75930361885369,
"volume_molar": 12.497062631046289,
"formula_full": "Pr1 Ni2 Sn2",
"formula_reduced": "Pr(NiSn)2",
"formula_anonymous": "AB2C2",
"energy": -26.79377455,
"energy_per_atom": -5.35875491,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -26.79377455,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0029641,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:37.663000Z",
"spacegroup": 139
},
{
"id": "mp-1202408",
"created_at": "2022-09-04T14:42:02.875250Z",
"structure_string": "Mg4 P12 H64 C12 N4 O48\n1.0\n9.297608 0.000000 0.000000\n0.000000 16.394192 0.000000\n-4.299558 0.000000 8.920260\nMg P H C N O\n4 12 64 12 4 48\ndirect\n0.538421 0.710155 0.670123 Mg\n0.461579 0.210155 0.829877 Mg\n0.461579 0.289845 0.329877 Mg\n0.538421 0.789845 0.170123 Mg\n0.939767 0.963015 0.716107 P\n0.060233 0.463015 0.783893 P\n0.060233 0.036985 0.283893 P\n0.939767 0.536985 0.216107 P\n0.539126 0.879524 0.880616 P\n0.460874 0.379524 0.619384 P\n0.460874 0.120476 0.119384 P\n0.539126 0.620476 0.380616 P\n0.170393 0.783684 0.489863 P\n0.829607 0.283684 0.010137 P\n0.829607 0.216316 0.510137 P\n0.170393 0.716316 0.989863 P\n0.921808 0.096568 0.730205 H\n0.078192 0.596568 0.769795 H\n0.078192 0.903432 0.269795 H\n0.921808 0.403432 0.230205 H\n0.762537 0.916821 0.867700 H\n0.237463 0.416821 0.632300 H\n0.237463 0.083179 0.132300 H\n0.762537 0.583179 0.367700 H\n0.017409 0.668471 0.414959 H\n0.982591 0.168471 0.085041 H\n0.982591 0.331529 0.585041 H\n0.017409 0.831529 0.914959 H\n0.852688 0.665875 0.828007 H\n0.147312 0.165875 0.671993 H\n0.147312 0.334125 0.171993 H\n0.852688 0.834125 0.328007 H\n0.683906 0.767581 0.506343 H\n0.316094 0.267581 0.993657 H\n0.316094 0.232419 0.493657 H\n0.683906 0.732419 0.006343 H\n0.217616 0.929550 0.895747 H\n0.782384 0.429550 0.604253 H\n0.782384 0.070450 0.104253 H\n0.217616 0.570450 0.395747 H\n0.203118 0.022970 0.801621 H\n0.796882 0.522970 0.698379 H\n0.796882 0.977030 0.198379 H\n0.203118 0.477030 0.301621 H\n0.249841 0.798114 0.760284 H\n0.750159 0.298114 0.739716 H\n0.750159 0.201886 0.239716 H\n0.249841 0.701886 0.260284 H\n0.047502 0.824855 0.646959 H\n0.952498 0.324855 0.853041 H\n0.952498 0.175145 0.353041 H\n0.047502 0.675145 0.146959 H\n0.153027 0.951340 0.576837 H\n0.846973 0.451340 0.923163 H\n0.846973 0.048660 0.423163 H\n0.153027 0.548660 0.076837 H\n0.405532 0.002228 0.750511 H\n0.594468 0.502228 0.749489 H\n0.594468 0.997772 0.249489 H\n0.405532 0.497772 0.250511 H\n0.407869 0.925099 0.624408 H\n0.592131 0.425099 0.875592 H\n0.592131 0.074901 0.375592 H\n0.407869 0.574901 0.124408 H\n0.396846 0.667716 0.853566 H\n0.603154 0.167716 0.646434 H\n0.603154 0.332284 0.146434 H\n0.396846 0.832284 0.353566 H\n0.318789 0.610328 0.713245 H\n0.681211 0.110328 0.786755 H\n0.681211 0.389672 0.286755 H\n0.318789 0.889672 0.213245 H\n0.774767 0.612041 0.909931 H\n0.225233 0.112041 0.590069 H\n0.225233 0.387959 0.090069 H\n0.774767 0.887959 0.409931 H\n0.762261 0.819340 0.662317 H\n0.237739 0.319340 0.837683 H\n0.237739 0.180660 0.337683 H\n0.762261 0.680660 0.162317 H\n0.159185 0.959967 0.786777 C\n0.840815 0.459967 0.713223 C\n0.840815 0.040033 0.213223 C\n0.159185 0.540033 0.286777 C\n0.387228 0.937079 0.723621 C\n0.612772 0.437079 0.776379 C\n0.612772 0.062921 0.276379 C\n0.387228 0.562921 0.223621 C\n0.169861 0.830790 0.658522 C\n0.830139 0.330790 0.841478 C\n0.830139 0.169210 0.341478 C\n0.169861 0.669210 0.158522 C\n0.212727 0.919853 0.679360 N\n0.787273 0.419853 0.820640 N\n0.787273 0.080147 0.320640 N\n0.212727 0.580147 0.179360 N\n0.867946 0.963700 0.546148 O\n0.132054 0.463700 0.953852 O\n0.132054 0.036300 0.453852 O\n0.867946 0.536300 0.046148 O\n0.887676 0.892244 0.786888 O\n0.112324 0.392244 0.713112 O\n0.112324 0.107756 0.213112 O\n0.887676 0.607756 0.286888 O\n0.906509 0.044902 0.782093 O\n0.093491 0.544902 0.717907 O\n0.093491 0.955098 0.217907 O\n0.906509 0.455098 0.282093 O\n0.560881 0.796342 0.825882 O\n0.439119 0.296342 0.674118 O\n0.439119 0.203658 0.174118 O\n0.560881 0.703658 0.325882 O\n0.691813 0.935072 0.914886 O\n0.308187 0.435072 0.585114 O\n0.308187 0.064928 0.085114 O\n0.691813 0.564928 0.414886 O\n0.500437 0.880641 0.013754 O\n0.499563 0.380641 0.486246 O\n0.499563 0.119359 0.986246 O\n0.500437 0.619359 0.513754 O\n0.340176 0.778457 0.505470 O\n0.659824 0.278457 0.994530 O\n0.659824 0.221543 0.494530 O\n0.340176 0.721543 0.005470 O\n0.105578 0.696142 0.503519 O\n0.894422 0.196142 0.996481 O\n0.894422 0.303858 0.496481 O\n0.105578 0.803858 0.003519 O\n0.052306 0.829686 0.352982 O\n0.947694 0.329686 0.147018 O\n0.947694 0.170314 0.647018 O\n0.052306 0.670314 0.852982 O\n0.414448 0.642197 0.771776 O\n0.585552 0.142197 0.728224 O\n0.585552 0.357803 0.228224 O\n0.414448 0.857803 0.271776 O\n0.749655 0.654667 0.831981 O\n0.250345 0.154667 0.668019 O\n0.250345 0.345333 0.168019 O\n0.749655 0.845333 0.331981 O\n0.690580 0.774009 0.607371 O\n0.309420 0.274009 0.892629 O\n0.309420 0.225991 0.392629 O\n0.690580 0.725991 0.107371 O\n",
"nsites": 144,
"nelements": 6,
"elements": [
"Mg",
"P",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-Mg-N-O-P",
"density": 1.8337796801593567,
"density_atomic": 0.10590677180795878,
"volume": 1359.6864255395853,
"volume_molar": 5.686266002819891,
"formula_full": "Mg4 P12 H64 C12 N4 O48",
"formula_reduced": "MgP3H16C3NO12",
"formula_anonymous": "ABC3D3E12F16",
"energy": -868.33876489,
"energy_per_atom": -6.030130311736111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -833.9187648900001,
"band_gap": 5.544,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1445119,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:36.016000Z",
"spacegroup": 14
},
{
"id": "mp-1202720",
"created_at": "2022-09-04T14:42:01.691528Z",
"structure_string": "Cs16 Te8 S24\n1.0\n13.043062 0.000000 0.000000\n0.000000 10.284824 0.000000\n0.000000 9.994769 14.541154\nCs Te S\n16 8 24\ndirect\n0.912385 0.696946 0.876692 Cs\n0.587615 0.696946 0.376692 Cs\n0.087615 0.303054 0.123308 Cs\n0.412385 0.303054 0.623308 Cs\n0.727570 0.877625 0.084022 Cs\n0.772430 0.877625 0.584022 Cs\n0.272430 0.122375 0.915978 Cs\n0.227570 0.122375 0.415978 Cs\n0.850939 0.380691 0.598807 Cs\n0.649061 0.380691 0.098807 Cs\n0.149061 0.619309 0.401193 Cs\n0.350939 0.619309 0.901193 Cs\n0.633865 0.331630 0.848555 Cs\n0.866135 0.331630 0.348555 Cs\n0.366135 0.668370 0.151445 Cs\n0.133865 0.668370 0.651445 Cs\n0.964246 0.294636 0.885269 Te\n0.535754 0.294636 0.385269 Te\n0.035754 0.705364 0.114731 Te\n0.464246 0.705364 0.614731 Te\n0.609653 0.949491 0.804477 Te\n0.890347 0.949491 0.304477 Te\n0.390347 0.050509 0.195523 Te\n0.109653 0.050509 0.695523 Te\n0.881985 0.502791 0.750967 S\n0.618015 0.502791 0.250967 S\n0.118015 0.497209 0.249033 S\n0.381985 0.497209 0.749033 S\n0.888876 0.578377 0.106186 S\n0.611124 0.578377 0.606186 S\n0.111124 0.421623 0.893814 S\n0.388876 0.421623 0.393814 S\n0.642017 0.250834 0.506616 S\n0.857983 0.250834 0.006616 S\n0.357983 0.749166 0.493384 S\n0.142017 0.749166 0.993384 S\n0.640196 0.697980 0.833643 S\n0.859804 0.697980 0.333643 S\n0.359804 0.302020 0.166357 S\n0.140196 0.302020 0.666357 S\n0.510000 0.900419 0.930396 S\n0.990000 0.900419 0.430396 S\n0.490000 0.099581 0.069604 S\n0.010000 0.099581 0.569604 S\n0.768409 0.036818 0.824870 S\n0.731591 0.036818 0.324870 S\n0.231591 0.963182 0.175130 S\n0.268409 0.963182 0.675130 S\n",
"nsites": 48,
"nelements": 3,
"elements": [
"Cs",
"Te",
"S"
],
"chemical_system": "Cs-S-Te",
"density": 3.334344232256493,
"density_atomic": 0.024607411994056815,
"volume": 1950.6317857234628,
"volume_molar": 24.47287330116011,
"formula_full": "Cs16 Te8 S24",
"formula_reduced": "Cs2TeS3",
"formula_anonymous": "AB2C3",
"energy": -186.44830755,
"energy_per_atom": -3.884339740625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -174.37630755,
"band_gap": 2.4192,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:33.829000Z",
"spacegroup": 14
},
{
"id": "mp-22522",
"created_at": "2022-09-04T14:42:00.675124Z",
"structure_string": "Zr4 Cu4 Si4\n1.0\n3.942479 0.000000 0.000000\n0.000000 6.542583 0.000000\n0.000000 0.000000 7.316079\nZr Cu Si\n4 4 4\ndirect\n0.250000 0.509671 0.693288 Zr\n0.750000 0.490329 0.306712 Zr\n0.250000 0.009671 0.806712 Zr\n0.750000 0.990329 0.193288 Zr\n0.750000 0.830063 0.576202 Cu\n0.250000 0.169937 0.423798 Cu\n0.750000 0.330063 0.923798 Cu\n0.250000 0.669937 0.076202 Cu\n0.250000 0.279667 0.101079 Si\n0.750000 0.720333 0.898921 Si\n0.250000 0.779667 0.398921 Si\n0.750000 0.220333 0.601079 Si\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Zr",
"Cu",
"Si"
],
"chemical_system": "Cu-Si-Zr",
"density": 6.436060243718071,
"density_atomic": 0.0635893272134079,
"volume": 188.7109130707988,
"volume_molar": 9.470364012170618,
"formula_full": "Zr4 Cu4 Si4",
"formula_reduced": "ZrCuSi",
"formula_anonymous": "ABC",
"energy": -80.02350385999999,
"energy_per_atom": -6.668625321666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -80.30750386,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0503597,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:36.092000Z",
"spacegroup": 62
},
{
"id": "mp-644278",
"created_at": "2022-09-04T14:42:01.705478Z",
"structure_string": "Y2 H2 C1\n1.0\n1.835951 -3.179960 0.000000\n1.835951 3.179960 0.000000\n0.000000 0.000000 6.023862\nY H C\n2 2 1\ndirect\n0.666667 0.333333 0.774672 Y\n0.333333 0.666667 0.225328 Y\n0.666667 0.333333 0.391480 H\n0.333333 0.666667 0.608520 H\n0.000000 0.000000 0.000000 C\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Y",
"H",
"C"
],
"chemical_system": "C-H-Y",
"density": 4.528940514302296,
"density_atomic": 0.07108570114426721,
"volume": 70.33763358192931,
"volume_molar": 8.471662603113627,
"formula_full": "Y2 H2 C1",
"formula_reduced": "Y2H2C",
"formula_anonymous": "AB2C2",
"energy": -31.95184189,
"energy_per_atom": -6.390368378,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -31.59384189,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 6.3e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:36.702000Z",
"spacegroup": 164
},
{
"id": "mp-1204780",
"created_at": "2022-09-04T14:42:00.543910Z",
"structure_string": "B40 H72 C8 S4\n1.0\n6.184208 0.000000 0.000000\n0.000000 13.493389 0.000000\n0.000000 0.000000 15.945874\nB H C S\n40 72 8 4\ndirect\n0.078090 0.075326 0.965086 B\n0.421910 0.924674 0.465086 B\n0.578090 0.424674 0.034914 B\n0.921910 0.575326 0.534914 B\n0.021271 0.035624 0.862148 B\n0.478729 0.964376 0.362148 B\n0.521271 0.464375 0.137852 B\n0.978729 0.535624 0.637852 B\n0.031523 0.946808 0.943648 B\n0.468477 0.053192 0.443648 B\n0.531523 0.553192 0.056352 B\n0.968477 0.446808 0.556352 B\n0.960958 0.997824 0.043688 B\n0.539042 0.002176 0.543688 B\n0.460958 0.502176 0.956312 B\n0.039042 0.497824 0.456312 B\n0.889169 0.142011 0.903200 B\n0.610831 0.857989 0.403200 B\n0.389169 0.357989 0.096800 B\n0.110831 0.642011 0.596800 B\n0.747810 0.056524 0.840132 B\n0.752190 0.943476 0.340132 B\n0.247810 0.443476 0.159868 B\n0.252190 0.556524 0.659868 B\n0.815020 0.944693 0.875549 B\n0.684980 0.055307 0.375549 B\n0.315020 0.555307 0.124451 B\n0.184980 0.444693 0.624451 B\n0.764344 0.924709 0.986613 B\n0.735656 0.075291 0.486613 B\n0.264344 0.575291 0.013387 B\n0.235656 0.424709 0.513387 B\n0.690746 0.023040 0.055619 B\n0.809254 0.976960 0.555619 B\n0.190746 0.476960 0.944381 B\n0.309254 0.523040 0.444381 B\n0.868133 0.120833 0.027096 B\n0.631867 0.879167 0.527096 B\n0.368133 0.379167 0.972904 B\n0.131867 0.620833 0.472904 B\n0.247028 0.115665 0.978679 H\n0.252972 0.884335 0.478679 H\n0.747028 0.384335 0.021321 H\n0.752972 0.615665 0.521321 H\n0.156842 0.036650 0.808476 H\n0.343158 0.963350 0.308476 H\n0.656842 0.463350 0.191524 H\n0.843158 0.536650 0.691524 H\n0.163623 0.881788 0.946143 H\n0.336377 0.118212 0.446143 H\n0.663623 0.618212 0.053857 H\n0.836377 0.381788 0.553857 H\n0.062549 0.972378 0.103815 H\n0.437451 0.027622 0.603815 H\n0.562549 0.527622 0.896185 H\n0.937451 0.472378 0.396185 H\n0.681596 0.119816 0.899041 H\n0.818404 0.880184 0.399041 H\n0.181596 0.380184 0.100959 H\n0.318404 0.619816 0.600959 H\n0.908612 0.227239 0.884218 H\n0.591388 0.772761 0.384218 H\n0.408612 0.272761 0.115782 H\n0.091388 0.727239 0.615782 H\n0.657674 0.079209 0.776440 H\n0.842326 0.920791 0.276440 H\n0.157674 0.420791 0.223560 H\n0.342326 0.579209 0.723560 H\n0.708119 0.843547 0.008194 H\n0.791881 0.156453 0.508194 H\n0.208119 0.656453 0.991806 H\n0.291881 0.343547 0.491806 H\n0.585703 0.980112 0.992894 H\n0.914297 0.019888 0.492894 H\n0.085703 0.519888 0.007106 H\n0.414297 0.480112 0.507106 H\n0.585709 0.016662 0.118049 H\n0.914291 0.983338 0.618049 H\n0.085709 0.483338 0.881951 H\n0.414291 0.516662 0.381951 H\n0.653099 0.111674 0.021929 H\n0.846901 0.888326 0.521929 H\n0.153099 0.388326 0.978071 H\n0.346901 0.611674 0.478071 H\n0.893205 0.190697 0.071947 H\n0.606795 0.809303 0.571947 H\n0.393205 0.309303 0.928053 H\n0.106795 0.690697 0.428053 H\n0.481178 0.761611 0.739992 H\n0.018822 0.238389 0.239992 H\n0.981178 0.738389 0.260008 H\n0.518822 0.261611 0.760008 H\n0.444549 0.893229 0.748739 H\n0.055451 0.106771 0.248739 H\n0.944549 0.606771 0.251261 H\n0.555451 0.393229 0.751261 H\n0.422617 0.817070 0.841007 H\n0.077383 0.182930 0.341007 H\n0.922617 0.682930 0.158993 H\n0.577383 0.317070 0.658993 H\n0.759303 0.716790 0.903119 H\n0.740697 0.283210 0.403119 H\n0.259303 0.783210 0.096881 H\n0.240697 0.216790 0.596881 H\n0.027662 0.727545 0.860720 H\n0.472338 0.272455 0.360720 H\n0.527662 0.772455 0.139280 H\n0.972338 0.227545 0.639280 H\n0.821627 0.667561 0.800418 H\n0.678373 0.332439 0.300418 H\n0.321627 0.832439 0.199582 H\n0.178373 0.167561 0.699582 H\n0.503903 0.826529 0.780432 C\n0.996097 0.173471 0.280432 C\n0.003903 0.673471 0.219568 C\n0.496097 0.326529 0.719568 C\n0.854720 0.726622 0.845864 C\n0.645280 0.273378 0.345864 C\n0.354720 0.773378 0.154136 C\n0.145280 0.226622 0.654136 C\n0.790566 0.842472 0.795769 S\n0.709434 0.157528 0.295769 S\n0.290566 0.657528 0.204231 S\n0.209434 0.342472 0.704231 S\n",
"nsites": 124,
"nelements": 4,
"elements": [
"B",
"H",
"C",
"S"
],
"chemical_system": "B-C-H-S",
"density": 0.91019817947034,
"density_atomic": 0.09318976746374359,
"volume": 1330.6181931212934,
"volume_molar": 6.462233916768785,
"formula_full": "B40 H72 C8 S4",
"formula_reduced": "B10H18C2S",
"formula_anonymous": "AB2C10D18",
"energy": -617.57581022,
"energy_per_atom": -4.980450082419355,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -615.56381022,
"band_gap": 3.0717,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0735159,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:32.185000Z",
"spacegroup": 19
},
{
"id": "mp-1103811",
"created_at": "2022-09-04T14:42:00.577912Z",
"structure_string": "K2 V4 Fe2 Ag4 O16\n1.0\n-5.537296 -0.001502 -0.000345\n-0.000926 -0.001204 -14.946627\n-2.769935 -4.795344 -0.000469\nK V Fe Ag O\n2 4 2 4 16\ndirect\n0.000285 0.000034 0.999644 K\n0.999684 0.499965 0.000327 K\n0.666487 0.866498 0.666873 V\n0.333393 0.633524 0.333146 V\n0.666801 0.366462 0.666738 V\n0.333387 0.133492 0.333231 V\n0.000057 0.249962 0.999986 Fe\n0.999946 0.750030 0.999997 Fe\n0.666917 0.135939 0.666348 Ag\n0.666915 0.635947 0.666387 Ag\n0.333076 0.364093 0.333690 Ag\n0.332958 0.864058 0.333618 Ag\n0.667035 0.479327 0.666721 O\n0.666685 0.979388 0.666898 O\n0.333102 0.020587 0.333253 O\n0.333205 0.520649 0.333127 O\n0.922329 0.329834 0.328702 O\n0.922024 0.829855 0.328873 O\n0.328929 0.329923 0.748924 O\n0.328732 0.829994 0.748961 O\n0.748901 0.329741 0.922275 O\n0.748609 0.829736 0.922249 O\n0.077666 0.170145 0.671454 O\n0.077845 0.670192 0.671146 O\n0.671391 0.170020 0.250989 O\n0.671169 0.670056 0.251063 O\n0.251194 0.170240 0.077642 O\n0.251281 0.670307 0.077740 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
"K",
"V",
"Fe",
"Ag",
"O"
],
"chemical_system": "Ag-Fe-K-O-V",
"density": 4.524063208121492,
"density_atomic": 0.07056110666073681,
"volume": 396.8191731264383,
"volume_molar": 8.534646131550787,
"formula_full": "K2 V4 Fe2 Ag4 O16",
"formula_reduced": "KV2Fe(AgO4)2",
"formula_anonymous": "ABC2D2E8",
"energy": -197.47012825,
"energy_per_atom": -7.052504580357143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -175.16612825,
"band_gap": 1.9738,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.87e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:36.672000Z",
"spacegroup": 147
},
{
"id": "mp-29526",
"created_at": "2022-09-04T14:42:01.620749Z",
"structure_string": "Br4 N4 O12\n1.0\n4.315049 0.000000 0.000000\n0.000000 7.288948 0.000000\n0.000000 0.000000 11.580252\nBr N O\n4 4 12\ndirect\n0.248865 0.984752 0.781269 Br\n0.748865 0.515248 0.218731 Br\n0.751135 0.484752 0.718731 Br\n0.251135 0.015248 0.281269 Br\n0.185921 0.988250 0.535912 N\n0.685921 0.511750 0.464088 N\n0.814079 0.488250 0.964088 N\n0.314079 0.011750 0.035912 N\n0.105850 0.900574 0.040018 O\n0.605850 0.599426 0.959982 O\n0.894150 0.400574 0.459982 O\n0.394150 0.099426 0.540018 O\n0.438594 0.091564 0.128947 O\n0.938594 0.408436 0.871053 O\n0.561406 0.591564 0.371053 O\n0.061406 0.908436 0.628947 O\n0.448235 0.071389 0.943657 O\n0.948235 0.428611 0.056343 O\n0.551765 0.571389 0.556343 O\n0.051765 0.928611 0.443657 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Br",
"N",
"O"
],
"chemical_system": "Br-N-O",
"density": 2.587915718918159,
"density_atomic": 0.054911259053264175,
"volume": 364.22402882075437,
"volume_molar": 10.967041848664397,
"formula_full": "Br4 N4 O12",
"formula_reduced": "BrNO3",
"formula_anonymous": "ABC3",
"energy": -109.99863911,
"energy_per_atom": -5.4999319555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -101.75463911,
"band_gap": 2.208,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0025191,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:40.016000Z",
"spacegroup": 19
},
{
"id": "mp-2960",
"created_at": "2022-09-04T14:42:01.622606Z",
"structure_string": "Hf6 Sn6 Rh6\n1.0\n3.694241 -6.398613 0.000000\n3.694241 6.398613 0.000000\n0.000000 0.000000 7.241596\nHf Sn Rh\n6 6 6\ndirect\n0.017942 0.405870 0.750000 Hf\n0.594130 0.612072 0.750000 Hf\n0.387928 0.982058 0.750000 Hf\n0.982058 0.387928 0.250000 Hf\n0.612072 0.594130 0.250000 Hf\n0.405870 0.017942 0.250000 Hf\n0.270637 0.270637 0.500000 Sn\n0.000000 0.729363 0.500000 Sn\n0.000000 0.729363 0.000000 Sn\n0.729363 0.000000 0.500000 Sn\n0.729363 0.000000 0.000000 Sn\n0.270637 0.270637 0.000000 Sn\n0.333333 0.666667 0.463873 Rh\n0.666667 0.333333 0.536127 Rh\n0.333333 0.666667 0.036127 Rh\n0.000000 0.000000 0.750000 Rh\n0.000000 0.000000 0.250000 Rh\n0.666667 0.333333 0.963873 Rh\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Hf",
"Sn",
"Rh"
],
"chemical_system": "Hf-Rh-Sn",
"density": 11.643928050582986,
"density_atomic": 0.05257716308135398,
"volume": 342.3539602573867,
"volume_molar": 11.453909657852382,
"formula_full": "Hf6 Sn6 Rh6",
"formula_reduced": "HfSnRh",
"formula_anonymous": "ABC",
"energy": -141.07838992,
"energy_per_atom": -7.8376883288888894,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -141.07838992,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.16e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:42.007000Z",
"spacegroup": 190
},
{
"id": "mp-1200428",
"created_at": "2022-09-04T14:41:59.808095Z",
"structure_string": "K2 Mg2 As2 H24 O20\n1.0\n6.242447 0.000000 0.000000\n0.000000 7.223410 0.000000\n0.000000 0.000000 11.249133\nK Mg As H O\n2 2 2 24 20\ndirect\n0.384714 0.500000 0.205995 K\n0.615286 0.000000 0.705995 K\n0.628844 0.000000 0.378556 Mg\n0.371156 0.500000 0.878556 Mg\n0.993054 0.500000 0.491967 As\n0.006946 0.000000 0.991967 As\n0.988866 0.112099 0.503390 H\n0.988866 0.887901 0.503390 H\n0.011134 0.387901 0.003390 H\n0.011134 0.612099 0.003390 H\n0.292456 0.898655 0.235306 H\n0.292456 0.101345 0.235306 H\n0.707544 0.601345 0.735306 H\n0.707544 0.398655 0.735306 H\n0.827622 0.318009 0.296486 H\n0.827622 0.681991 0.296486 H\n0.172378 0.181991 0.796486 H\n0.172378 0.818009 0.796486 H\n0.794263 0.196032 0.181262 H\n0.794263 0.803968 0.181262 H\n0.205737 0.303968 0.681262 H\n0.205737 0.696032 0.681262 H\n0.596791 0.321985 0.507373 H\n0.596791 0.678015 0.507373 H\n0.403209 0.178015 0.007373 H\n0.403209 0.821985 0.007373 H\n0.353418 0.247375 0.500577 H\n0.353418 0.752625 0.500577 H\n0.646582 0.252625 0.000577 H\n0.646582 0.747375 0.000577 H\n0.991538 0.500000 0.338979 O\n0.008462 0.000000 0.838979 O\n0.735379 0.500000 0.547693 O\n0.264621 0.000000 0.047693 O\n0.119838 0.303904 0.544394 O\n0.119838 0.696096 0.544394 O\n0.880162 0.196096 0.044394 O\n0.880162 0.803904 0.044394 O\n0.731004 0.219410 0.262861 O\n0.731004 0.780590 0.262861 O\n0.268996 0.280590 0.762861 O\n0.268996 0.719410 0.762861 O\n0.507760 0.208738 0.488054 O\n0.507760 0.791262 0.488054 O\n0.492240 0.291262 0.988054 O\n0.492240 0.708738 0.988054 O\n0.323210 0.000000 0.289879 O\n0.676790 0.500000 0.789879 O\n0.896137 0.000000 0.490548 O\n0.103863 0.500000 0.990548 O\n",
"nsites": 50,
"nelements": 5,
"elements": [
"K",
"Mg",
"As",
"H",
"O"
],
"chemical_system": "As-H-K-Mg-O",
"density": 2.0323779000232918,
"density_atomic": 0.09857205778810667,
"volume": 507.2431388972465,
"volume_molar": 6.109379163966899,
"formula_full": "K2 Mg2 As2 H24 O20",
"formula_reduced": "KMgAs(H6O5)2",
"formula_anonymous": "ABCD10E12",
"energy": -273.00228064,
"energy_per_atom": -5.460045612799999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -259.26228064,
"band_gap": 4.3302,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0032634,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:33.834000Z",
"spacegroup": 31
},
{
"id": "mp-1102974",
"created_at": "2022-09-04T14:42:01.632642Z",
"structure_string": "Hg4 O4 F4\n1.0\n5.227873 0.000000 0.000000\n0.000000 4.740502 0.000000\n0.000000 0.000000 7.263983\nHg O F\n4 4 4\ndirect\n0.782313 0.031426 0.872352 Hg\n0.717687 0.968574 0.372352 Hg\n0.282313 0.468574 0.127648 Hg\n0.217687 0.531426 0.627648 Hg\n0.440985 0.639512 0.382163 O\n0.059015 0.360488 0.882163 O\n0.940985 0.860488 0.617837 O\n0.559015 0.139512 0.117837 O\n0.539333 0.669939 0.866303 F\n0.960667 0.330061 0.366303 F\n0.039333 0.830061 0.133697 F\n0.460667 0.169939 0.633697 F\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Hg",
"O",
"F"
],
"chemical_system": "F-Hg-O",
"density": 8.692360092473576,
"density_atomic": 0.06665873443431179,
"volume": 180.02141957593395,
"volume_molar": 9.034286070844114,
"formula_full": "Hg4 O4 F4",
"formula_reduced": "HgOF",
"formula_anonymous": "ABC",
"energy": -39.59515402,
"energy_per_atom": -3.2995961683333337,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -34.99915402,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0028103,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:33.530000Z",
"spacegroup": 19
},
{
"id": "mp-570948",
"created_at": "2022-09-04T14:42:05.088322Z",
"structure_string": "Li4 Ca4 Ga4 N8\n1.0\n6.974227 0.000000 0.000000\n0.000000 5.820766 0.000000\n0.000000 0.007469 5.936603\nLi Ca Ga N\n4 4 4 8\ndirect\n0.105670 0.632450 0.409458 Li\n0.894330 0.367550 0.590542 Li\n0.394330 0.632450 0.909458 Li\n0.605670 0.367550 0.090542 Li\n0.626748 0.022470 0.757467 Ca\n0.373252 0.977530 0.242533 Ca\n0.873252 0.022470 0.257467 Ca\n0.126748 0.977530 0.742533 Ca\n0.359584 0.375857 0.578289 Ga\n0.140416 0.375857 0.078289 Ga\n0.640416 0.624143 0.421711 Ga\n0.859584 0.624143 0.921711 Ga\n0.137681 0.259466 0.402238 N\n0.637681 0.740534 0.097762 N\n0.111484 0.721824 0.069306 N\n0.862319 0.740534 0.597762 N\n0.388516 0.721824 0.569306 N\n0.888516 0.278176 0.930694 N\n0.611484 0.278176 0.430694 N\n0.362319 0.259466 0.902238 N\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Li",
"Ca",
"Ga",
"N"
],
"chemical_system": "Ca-Ga-Li-N",
"density": 3.989602578218511,
"density_atomic": 0.08298808994619074,
"volume": 240.99843740189644,
"volume_molar": 7.256632564871346,
"formula_full": "Li4 Ca4 Ga4 N8",
"formula_reduced": "LiCaGaN2",
"formula_anonymous": "ABCD2",
"energy": -111.28518648,
"energy_per_atom": -5.564259324,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -108.39718648,
"band_gap": 2.4541000000000004,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0004227,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:35.112000Z",
"spacegroup": 14
}
]
}