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=-energy_uncorrected&page=11556",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy_uncorrected&page=11554",
"results": [
{
"id": "mp-757945",
"created_at": "2022-09-04T14:44:28.299201Z",
"structure_string": "Li12 Sn12 P12 O48\n1.0\n5.396720 0.000000 0.000000\n0.000000 8.684677 0.000000\n0.000000 0.000000 25.142354\nLi Sn P O\n12 12 12 48\ndirect\n0.741683 0.929233 0.090467 Li\n0.224716 0.417839 0.073721 Li\n0.734766 0.582961 0.259466 Li\n0.234766 0.082961 0.240534 Li\n0.724716 0.917839 0.426279 Li\n0.241683 0.429233 0.409533 Li\n0.741683 0.570767 0.590467 Li\n0.224716 0.082161 0.573721 Li\n0.734766 0.917039 0.759466 Li\n0.234766 0.417039 0.740534 Li\n0.724716 0.582161 0.926279 Li\n0.241683 0.070767 0.909533 Li\n0.741328 0.257911 0.982141 Sn\n0.216784 0.756920 0.183874 Sn\n0.757253 0.249400 0.149284 Sn\n0.257253 0.749400 0.350716 Sn\n0.716784 0.256920 0.316126 Sn\n0.241328 0.757911 0.517859 Sn\n0.741328 0.242089 0.482141 Sn\n0.216784 0.743080 0.683874 Sn\n0.757253 0.250600 0.649284 Sn\n0.257253 0.750600 0.850716 Sn\n0.716784 0.243080 0.816126 Sn\n0.241328 0.742089 0.017859 Sn\n0.724725 0.582007 0.061623 P\n0.255082 0.084086 0.104209 P\n0.727477 0.923603 0.226687 P\n0.227477 0.423603 0.273313 P\n0.755082 0.584086 0.395791 P\n0.224725 0.082007 0.438377 P\n0.724725 0.917993 0.561623 P\n0.255082 0.415914 0.604209 P\n0.727477 0.576397 0.726687 P\n0.227477 0.076397 0.773313 P\n0.755082 0.915914 0.895791 P\n0.224725 0.417993 0.938377 P\n0.696376 0.540386 0.002322 O\n0.378214 0.957012 0.070174 O\n0.414268 0.236160 0.098036 O\n0.985666 0.118728 0.084034 O\n0.880890 0.734546 0.065828 O\n0.457319 0.609529 0.084720 O\n0.862808 0.456258 0.093941 O\n0.248159 0.042755 0.163884 O\n0.741993 0.967792 0.167454 O\n0.096308 0.548444 0.239295 O\n0.495269 0.393009 0.251434 O\n0.072757 0.269491 0.268954 O\n0.572757 0.769491 0.231046 O\n0.995269 0.893009 0.248566 O\n0.596308 0.048444 0.260705 O\n0.241993 0.467792 0.332546 O\n0.748159 0.542755 0.336116 O\n0.362808 0.956258 0.406059 O\n0.957319 0.109529 0.415280 O\n0.380890 0.234546 0.434172 O\n0.485666 0.618728 0.415966 O\n0.914268 0.736160 0.401964 O\n0.878214 0.457012 0.429826 O\n0.196376 0.040386 0.497678 O\n0.696376 0.959614 0.502322 O\n0.378214 0.542988 0.570174 O\n0.414268 0.263840 0.598036 O\n0.985666 0.381272 0.584034 O\n0.880890 0.765454 0.565828 O\n0.457319 0.890471 0.584720 O\n0.862808 0.043742 0.593941 O\n0.248159 0.457245 0.663884 O\n0.741993 0.532208 0.667454 O\n0.096308 0.951556 0.739295 O\n0.495269 0.106991 0.751434 O\n0.072757 0.230509 0.768954 O\n0.572757 0.730509 0.731046 O\n0.995269 0.606991 0.748566 O\n0.596308 0.451556 0.760705 O\n0.241993 0.032208 0.832546 O\n0.748159 0.957245 0.836116 O\n0.362808 0.543742 0.906059 O\n0.957319 0.390471 0.915280 O\n0.380890 0.265454 0.934172 O\n0.485666 0.881272 0.915966 O\n0.914268 0.763840 0.901964 O\n0.878214 0.042988 0.929826 O\n0.196376 0.459614 0.997678 O\n",
"nsites": 84,
"nelements": 4,
"elements": [
"Li",
"Sn",
"P",
"O"
],
"chemical_system": "Li-O-P-Sn",
"density": 3.73070045120764,
"density_atomic": 0.07128362754466556,
"volume": 1178.3912083790417,
"volume_molar": 8.44814015143462,
"formula_full": "Li12 Sn12 P12 O48",
"formula_reduced": "LiSnPO4",
"formula_anonymous": "ABCD4",
"energy": -577.11743889,
"energy_per_atom": -6.870445701071429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -544.14143889,
"band_gap": 3.5775,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:39.553000Z",
"spacegroup": 33
},
{
"id": "mp-686367",
"created_at": "2022-09-04T14:44:29.315010Z",
"structure_string": "Sr2 La14 Mg4 Ga12 O45\n1.0\n4.822859 0.024196 2.810554\n1.624632 4.595768 2.813667\n0.133001 0.172523 44.864914\nSr La Mg Ga O\n2 14 4 12 45\ndirect\n0.240493 0.745724 0.096560 Sr\n0.234679 0.748396 0.222947 Sr\n0.740301 0.282000 0.029064 La\n0.735126 0.282837 0.154442 La\n0.256994 0.694733 0.348181 La\n0.737056 0.279535 0.280348 La\n0.252177 0.740383 0.469280 La\n0.757066 0.247291 0.404756 La\n0.250472 0.741155 0.594703 La\n0.749528 0.258620 0.530390 La\n0.250783 0.741475 0.719562 La\n0.749885 0.259439 0.655142 La\n0.249586 0.740074 0.845010 La\n0.750253 0.259673 0.780054 La\n0.258052 0.739225 0.968765 La\n0.754752 0.261950 0.903760 La\n0.527231 0.979289 0.995802 Mg\n0.522554 0.984180 0.120894 Mg\n0.520830 0.986037 0.246223 Mg\n0.973386 0.537143 0.314515 Mg\n0.972521 0.532276 0.065497 Ga\n0.505436 0.993216 0.374872 Ga\n0.970131 0.535512 0.190837 Ga\n0.000512 0.500299 0.562321 Ga\n0.499997 0.999677 0.500039 Ga\n0.500206 0.000310 0.624934 Ga\n0.999052 0.495656 0.438274 Ga\n0.000967 0.501048 0.812048 Ga\n0.500058 0.000152 0.749996 Ga\n0.997727 0.498437 0.938507 Ga\n0.501282 0.998126 0.874896 Ga\n0.000049 0.500329 0.687421 Ga\n0.294150 0.691581 0.024351 O\n0.211519 0.297291 0.096963 O\n0.295992 0.691246 0.150876 O\n0.807631 0.670429 0.027362 O\n0.206205 0.301055 0.222719 O\n0.715376 0.281157 0.101995 O\n0.756121 0.856137 0.079583 O\n0.287550 0.708448 0.277059 O\n0.806566 0.662140 0.153272 O\n0.219098 0.295343 0.348462 O\n0.712347 0.283451 0.228216 O\n0.253231 0.172302 0.415332 O\n0.750422 0.862210 0.204362 O\n0.283640 0.705618 0.399938 O\n0.776078 0.675641 0.279367 O\n0.216064 0.306382 0.473356 O\n0.733693 0.263120 0.350939 O\n0.250152 0.167086 0.541578 O\n0.733731 0.847915 0.334936 O\n0.282574 0.716339 0.523855 O\n0.783419 0.680261 0.403123 O\n0.217985 0.307969 0.597821 O\n0.718895 0.280192 0.476342 O\n0.250042 0.168024 0.666478 O\n0.749533 0.831137 0.458673 O\n0.282348 0.716874 0.649082 O\n0.783149 0.691640 0.527030 O\n0.218029 0.307727 0.722836 O\n0.717695 0.283157 0.600918 O\n0.249989 0.167477 0.791583 O\n0.750062 0.831269 0.583612 O\n0.283598 0.716286 0.773935 O\n0.782230 0.692118 0.652151 O\n0.218661 0.306556 0.847846 O\n0.717593 0.283108 0.725886 O\n0.243566 0.174954 0.917051 O\n0.750057 0.831890 0.708523 O\n0.289666 0.713014 0.898753 O\n0.782840 0.692054 0.776994 O\n0.201171 0.309336 0.976027 O\n0.716964 0.282517 0.850607 O\n0.752237 0.831114 0.833132 O\n0.781553 0.691215 0.901905 O\n0.695629 0.289258 0.978675 O\n0.761811 0.831767 0.955206 O\n",
"nsites": 77,
"nelements": 5,
"elements": [
"Sr",
"La",
"Mg",
"Ga",
"O"
],
"chemical_system": "Ga-La-Mg-O-Sr",
"density": 6.333697741140584,
"density_atomic": 0.07782546800936783,
"volume": 989.3933434583589,
"volume_molar": 7.738007767939302,
"formula_full": "Sr2 La14 Mg4 Ga12 O45",
"formula_reduced": "Sr2La14Mg4(Ga4O15)3",
"formula_anonymous": "A2B4C12D14E45",
"energy": -575.09234834,
"energy_per_atom": -7.468731796623376,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -544.17734834,
"band_gap": 1.2405999999999997,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.3e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:43.431000Z",
"spacegroup": 1
},
{
"id": "mp-1208748",
"created_at": "2022-09-04T14:47:01.397899Z",
"structure_string": "Sr16 Zr12 O40\n1.0\n5.873912 0.000000 0.000000\n0.000000 5.901864 0.000000\n0.000000 0.000000 29.465100\nSr Zr O\n16 12 40\ndirect\n0.011385 0.026073 0.293964 Sr\n0.988615 0.973927 0.706036 Sr\n0.488615 0.973927 0.793964 Sr\n0.988615 0.526073 0.206036 Sr\n0.511385 0.026073 0.206036 Sr\n0.011385 0.473927 0.793964 Sr\n0.511385 0.473927 0.706036 Sr\n0.488615 0.526073 0.293964 Sr\n0.496721 0.468669 0.429895 Sr\n0.503279 0.531331 0.570105 Sr\n0.003279 0.531331 0.929895 Sr\n0.503279 0.968669 0.070105 Sr\n0.996721 0.468669 0.070105 Sr\n0.496721 0.031331 0.929895 Sr\n0.996721 0.031331 0.570105 Sr\n0.003279 0.968669 0.429895 Sr\n0.001592 0.999856 0.141880 Zr\n0.998408 0.000144 0.858120 Zr\n0.498408 0.000144 0.641880 Zr\n0.998408 0.499856 0.358120 Zr\n0.501592 0.999856 0.358120 Zr\n0.001592 0.500144 0.641880 Zr\n0.501592 0.500144 0.858120 Zr\n0.498408 0.499856 0.141880 Zr\n0.000000 0.000000 0.000000 Zr\n0.500000 0.000000 0.500000 Zr\n0.000000 0.500000 0.500000 Zr\n0.500000 0.500000 0.000000 Zr\n0.070361 0.017927 0.070396 O\n0.929639 0.982073 0.929604 O\n0.429639 0.982073 0.570396 O\n0.929639 0.517927 0.429604 O\n0.570361 0.017927 0.429604 O\n0.070361 0.482073 0.570396 O\n0.570361 0.482073 0.929604 O\n0.429639 0.517927 0.070396 O\n0.211059 0.210039 0.368277 O\n0.788941 0.789961 0.631723 O\n0.288941 0.789961 0.868277 O\n0.788941 0.710039 0.131723 O\n0.711059 0.210039 0.131723 O\n0.211059 0.289961 0.868277 O\n0.711059 0.289961 0.631723 O\n0.288941 0.710039 0.368277 O\n0.209334 0.209213 0.489671 O\n0.790666 0.790787 0.510329 O\n0.290666 0.790787 0.989671 O\n0.790666 0.709213 0.010329 O\n0.709334 0.209213 0.010329 O\n0.209334 0.290787 0.989671 O\n0.709334 0.290787 0.510329 O\n0.290666 0.709213 0.489671 O\n0.210480 0.288405 0.150274 O\n0.789520 0.711595 0.849726 O\n0.289520 0.711595 0.650274 O\n0.789520 0.788405 0.349726 O\n0.710480 0.288405 0.349726 O\n0.210480 0.211595 0.650274 O\n0.710480 0.211595 0.849726 O\n0.289520 0.788405 0.150274 O\n0.059960 0.482633 0.287739 O\n0.940040 0.517367 0.712261 O\n0.440040 0.517367 0.787739 O\n0.940040 0.982633 0.212261 O\n0.559960 0.482633 0.212261 O\n0.059960 0.017367 0.787739 O\n0.559960 0.017367 0.712261 O\n0.440040 0.982633 0.287739 O\n",
"nsites": 68,
"nelements": 3,
"elements": [
"Sr",
"Zr",
"O"
],
"chemical_system": "O-Sr-Zr",
"density": 5.098958383999404,
"density_atomic": 0.0665708895006093,
"volume": 1021.4674989340142,
"volume_molar": 9.046207441684976,
"formula_full": "Sr16 Zr12 O40",
"formula_reduced": "Sr4Zr3O10",
"formula_anonymous": "A3B4C10",
"energy": -571.68913736,
"energy_per_atom": -8.407193196470589,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -544.20913736,
"band_gap": 3.604600000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0268047,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:55.327000Z",
"spacegroup": 61
},
{
"id": "mp-1101130",
"created_at": "2022-09-04T14:47:58.464754Z",
"structure_string": "Th8 P12 O46\n1.0\n7.196518 0.000000 0.000000\n0.000000 10.548818 0.035495\n0.000000 0.067001 12.877531\nTh P O\n8 12 46\ndirect\n0.250000 0.021929 0.686654 Th\n0.250000 0.509653 0.413617 Th\n0.250000 0.977993 0.186597 Th\n0.250000 0.493125 0.911944 Th\n0.750000 0.978071 0.313346 Th\n0.750000 0.022007 0.813403 Th\n0.750000 0.490347 0.586383 Th\n0.750000 0.506875 0.088056 Th\n0.958022 0.724232 0.757692 P\n0.250000 0.628649 0.133802 P\n0.250000 0.128656 0.919082 P\n0.250000 0.373265 0.635818 P\n0.250000 0.871546 0.420556 P\n0.458022 0.275768 0.242308 P\n0.541978 0.724232 0.757692 P\n0.750000 0.128454 0.579444 P\n0.750000 0.371351 0.866198 P\n0.750000 0.626735 0.364182 P\n0.750000 0.871344 0.080918 P\n0.041978 0.275768 0.242308 P\n0.023932 0.863433 0.745360 O\n0.059378 0.344696 0.344346 O\n0.059142 0.652938 0.842615 O\n0.081276 0.086222 0.850168 O\n0.082813 0.914716 0.350358 O\n0.081912 0.580860 0.068680 O\n0.082008 0.422106 0.570200 O\n0.250000 0.248363 0.195357 O\n0.250000 0.571062 0.243727 O\n0.250000 0.052411 0.022939 O\n0.250000 0.228717 0.642066 O\n0.250000 0.729828 0.442231 O\n0.250000 0.773626 0.140906 O\n0.250000 0.428538 0.745199 O\n0.250000 0.945333 0.523750 O\n0.250000 0.269895 0.939909 O\n0.418088 0.580860 0.068680 O\n0.417992 0.422106 0.570200 O\n0.418724 0.086222 0.850168 O\n0.417187 0.914716 0.350358 O\n0.440622 0.344696 0.344346 O\n0.440858 0.652938 0.842615 O\n0.523932 0.136567 0.254640 O\n0.476068 0.863433 0.745360 O\n0.559142 0.347062 0.157385 O\n0.559378 0.655304 0.655654 O\n0.582813 0.085284 0.649642 O\n0.581276 0.913778 0.149832 O\n0.581912 0.419140 0.931320 O\n0.582008 0.577894 0.429800 O\n0.750000 0.730105 0.060091 O\n0.750000 0.054667 0.476250 O\n0.750000 0.226374 0.859094 O\n0.750000 0.270172 0.557769 O\n0.750000 0.571462 0.254801 O\n0.750000 0.751637 0.804643 O\n0.750000 0.771283 0.357934 O\n0.750000 0.947589 0.977061 O\n0.750000 0.428938 0.756273 O\n0.918088 0.419140 0.931320 O\n0.917992 0.577894 0.429800 O\n0.917187 0.085284 0.649642 O\n0.918724 0.913778 0.149832 O\n0.940858 0.347062 0.157385 O\n0.940622 0.655304 0.655654 O\n0.976068 0.136567 0.254640 O\n",
"nsites": 66,
"nelements": 3,
"elements": [
"Th",
"P",
"O"
],
"chemical_system": "O-P-Th",
"density": 5.0346642777146124,
"density_atomic": 0.06751382588005946,
"volume": 977.5775426688332,
"volume_molar": 8.919862978434274,
"formula_full": "Th8 P12 O46",
"formula_reduced": "Th4P6O23",
"formula_anonymous": "A4B6C23",
"energy": -575.81486515,
"energy_per_atom": -8.724467653787878,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -544.21286515,
"band_gap": 4.2474,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.003804,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:29.200000Z",
"spacegroup": 11
},
{
"id": "mp-728396",
"created_at": "2022-09-04T14:45:16.157599Z",
"structure_string": "Ni2 H48 C4 S4 N12 O28\n1.0\n7.655757 0.000000 0.000000\n0.000000 10.061968 0.000000\n0.000000 1.479138 11.960280\nNi H C S N O\n2 48 4 4 12 28\ndirect\n0.500000 0.500000 0.500000 Ni\n0.000000 0.500000 0.000000 Ni\n0.806140 0.394165 0.461561 H\n0.306140 0.605835 0.038439 H\n0.193860 0.605835 0.538439 H\n0.693860 0.394165 0.961561 H\n0.831462 0.514480 0.536532 H\n0.331462 0.485520 0.963468 H\n0.168538 0.485520 0.463468 H\n0.668538 0.514480 0.036532 H\n0.487907 0.483716 0.727650 H\n0.987907 0.516284 0.772350 H\n0.512093 0.516284 0.272350 H\n0.012093 0.483716 0.227650 H\n0.628748 0.740160 0.489002 H\n0.128748 0.259840 0.010998 H\n0.371252 0.259840 0.510998 H\n0.871252 0.740160 0.989002 H\n0.540838 0.730188 0.371364 H\n0.040838 0.269812 0.128636 H\n0.459162 0.269812 0.628636 H\n0.959162 0.730188 0.871364 H\n0.661724 0.559560 0.679475 H\n0.161724 0.440440 0.820525 H\n0.338276 0.440440 0.320525 H\n0.838276 0.559560 0.179475 H\n0.715764 0.874509 0.778104 H\n0.215764 0.125491 0.721896 H\n0.284236 0.125491 0.221896 H\n0.784236 0.874509 0.278104 H\n0.610671 0.868278 0.907041 H\n0.110671 0.131722 0.592959 H\n0.389329 0.131722 0.092959 H\n0.889329 0.868278 0.407041 H\n0.330171 0.851737 0.622269 H\n0.830171 0.148263 0.877731 H\n0.669829 0.148263 0.377731 H\n0.169829 0.851737 0.122269 H\n0.554918 0.877702 0.615997 H\n0.054918 0.122298 0.884003 H\n0.445082 0.122298 0.384003 H\n0.945082 0.877702 0.115997 H\n0.309964 0.835396 0.914983 H\n0.809964 0.164604 0.585017 H\n0.690036 0.164604 0.085017 H\n0.190036 0.835396 0.414983 H\n0.183798 0.848242 0.791606 H\n0.683798 0.151758 0.708394 H\n0.816202 0.151758 0.208394 H\n0.316202 0.848242 0.291606 H\n0.448408 0.870638 0.770332 C\n0.948408 0.129362 0.729668 C\n0.551592 0.129362 0.229668 C\n0.051592 0.870638 0.270332 C\n0.062857 0.249038 0.371033 S\n0.562857 0.750962 0.128967 S\n0.937143 0.750962 0.628967 S\n0.437143 0.249038 0.871033 S\n0.601914 0.876962 0.821857 N\n0.101914 0.123038 0.678143 N\n0.398086 0.123038 0.178143 N\n0.898086 0.876962 0.321857 N\n0.440365 0.884850 0.658133 N\n0.940365 0.115150 0.841867 N\n0.559635 0.115150 0.341867 N\n0.059635 0.884850 0.158133 N\n0.301431 0.856055 0.830344 N\n0.801431 0.143945 0.669656 N\n0.698569 0.143945 0.169656 N\n0.198569 0.856055 0.330344 N\n0.765066 0.484505 0.473964 O\n0.265066 0.515495 0.026036 O\n0.234934 0.515495 0.526036 O\n0.734934 0.484505 0.973964 O\n0.538138 0.542051 0.663194 O\n0.038138 0.457949 0.836806 O\n0.461862 0.457949 0.336806 O\n0.961862 0.542051 0.163194 O\n0.524772 0.705617 0.452952 O\n0.024772 0.294383 0.047048 O\n0.475228 0.294383 0.547048 O\n0.975228 0.705617 0.952952 O\n0.891908 0.237435 0.430975 O\n0.391908 0.762565 0.069025 O\n0.108092 0.762565 0.569025 O\n0.608092 0.237435 0.930975 O\n0.048853 0.189546 0.264026 O\n0.548853 0.810454 0.235974 O\n0.951147 0.810454 0.735974 O\n0.451147 0.189546 0.764026 O\n0.202156 0.178413 0.442255 O\n0.702156 0.821587 0.057745 O\n0.797844 0.821587 0.557745 O\n0.297844 0.178413 0.942255 O\n0.110447 0.395027 0.345196 O\n0.610447 0.604973 0.154804 O\n0.889553 0.604973 0.654804 O\n0.389553 0.395027 0.845196 O\n",
"nsites": 98,
"nelements": 6,
"elements": [
"Ni",
"H",
"C",
"S",
"N",
"O"
],
"chemical_system": "C-H-N-Ni-O-S",
"density": 1.726883640521108,
"density_atomic": 0.10636865231687083,
"volume": 921.324073074267,
"volume_molar": 5.661574748601798,
"formula_full": "Ni2 H48 C4 S4 N12 O28",
"formula_reduced": "NiH24C2S2(N3O7)2",
"formula_anonymous": "AB2C2D6E14F24",
"energy": -572.8846714599999,
"energy_per_atom": -5.845761953673469,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -544.23467146,
"band_gap": 4.9625,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 3.9988462,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:58.013000Z",
"spacegroup": 14
},
{
"id": "mp-681911",
"created_at": "2022-09-04T14:42:18.188343Z",
"structure_string": "Sm12 Al3 Si15 N21 O21\n1.0\n6.835290 0.000000 0.000000\n-0.041661 6.970998 0.000000\n-2.392980 -0.864284 19.815466\nSm Al Si N O\n12 3 15 21 21\ndirect\n0.297022 0.375617 0.725196 Sm\n0.360519 0.390478 0.421021 Sm\n0.626372 0.440415 0.888982 Sm\n0.773927 0.369336 0.609755 Sm\n0.238654 0.391948 0.065317 Sm\n0.664128 0.370612 0.259564 Sm\n0.125413 0.598206 0.914746 Sm\n0.190642 0.643638 0.567206 Sm\n0.247749 0.613780 0.245199 Sm\n0.816416 0.683256 0.407466 Sm\n0.791784 0.657017 0.752740 Sm\n0.711167 0.597666 0.088683 Sm\n0.962800 0.969799 0.671309 Al\n0.338939 0.790431 0.388792 Al\n0.394866 0.869793 0.011330 Al\n0.007807 0.928563 0.051007 Si\n0.520084 0.034264 0.829523 Si\n0.932344 0.029928 0.344021 Si\n0.411251 0.005512 0.173771 Si\n0.728564 0.904494 0.974068 Si\n0.337518 0.851243 0.702997 Si\n0.558048 0.826447 0.620464 Si\n0.730726 0.829813 0.264945 Si\n0.132756 0.120682 0.895411 Si\n0.124014 0.168692 0.552441 Si\n0.872385 0.206815 0.789874 Si\n0.120971 0.159629 0.264487 Si\n0.903568 0.246730 0.459730 Si\n0.835506 0.198278 0.135689 Si\n0.516645 0.063388 0.495518 Si\n0.561026 0.589832 0.646072 N\n0.496781 0.636951 0.338750 N\n0.617615 0.210689 0.789509 N\n0.421840 0.259126 0.161434 N\n0.674608 0.249134 0.489590 N\n0.592589 0.290549 0.123363 N\n0.157629 0.666867 0.694232 N\n0.525507 0.829917 0.527401 N\n0.959705 0.687990 0.656004 N\n0.008111 0.678999 0.030653 N\n0.467760 0.630101 0.816025 N\n0.467059 0.815132 0.785124 N\n0.832315 0.663169 0.974430 N\n0.072203 0.777175 0.342097 N\n0.601764 0.671955 0.201394 N\n0.435905 0.681026 0.478276 N\n0.449626 0.754659 0.150766 N\n0.944576 0.678571 0.285249 N\n0.917309 0.440588 0.836311 N\n0.030454 0.470638 0.463471 N\n0.968455 0.286781 0.208529 N\n0.417594 0.610007 0.005469 O\n0.163244 0.294987 0.956172 O\n0.930207 0.295714 0.715842 O\n0.341716 0.170092 0.858437 O\n0.130594 0.347989 0.610745 O\n0.823868 0.260947 0.363371 O\n0.357883 0.191591 0.535534 O\n0.295735 0.309899 0.300628 O\n0.914300 0.310320 0.072950 O\n0.946623 0.005349 0.430244 O\n0.898555 0.966469 0.760765 O\n0.887362 0.961030 0.120508 O\n0.082783 0.963539 0.585921 O\n0.222229 0.920048 0.936742 O\n0.233146 0.978976 0.224665 O\n0.673303 0.978990 0.896987 O\n0.711490 0.017689 0.629882 O\n0.629057 0.028669 0.226921 O\n0.219001 0.054598 0.709428 O\n0.399845 0.030135 0.416627 O\n0.246044 0.996645 0.072236 O\n",
"nsites": 72,
"nelements": 5,
"elements": [
"Sm",
"Al",
"Si",
"N",
"O"
],
"chemical_system": "Al-N-O-Si-Sm",
"density": 5.164744266351072,
"density_atomic": 0.0762564007740438,
"volume": 944.1830360358077,
"volume_molar": 7.897226591960815,
"formula_full": "Sm12 Al3 Si15 N21 O21",
"formula_reduced": "Sm4AlSi5(NO)7",
"formula_anonymous": "AB4C5D7E7",
"energy": -566.25640737,
"energy_per_atom": -7.864672324583334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -544.24840737,
"band_gap": 1.5404,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.2e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:45.056000Z",
"spacegroup": 1
},
{
"id": "mp-1221257",
"created_at": "2022-09-04T14:48:25.276950Z",
"structure_string": "Na18 Y6 Si12 O42\n1.0\n4.755723 -8.237154 0.000000\n4.755723 8.237154 0.000000\n0.000000 0.000000 13.936513\nNa Y Si O\n18 6 12 42\ndirect\n0.333333 0.666667 0.250065 Na\n0.666667 0.333333 0.750065 Na\n0.000000 0.000000 0.000049 Na\n0.000000 0.000000 0.500049 Na\n0.333333 0.666667 0.770380 Na\n0.666667 0.333333 0.270380 Na\n0.015193 0.685184 0.087574 Na\n0.314816 0.330009 0.087574 Na\n0.669991 0.984807 0.087574 Na\n0.984807 0.314816 0.587574 Na\n0.685184 0.669991 0.587574 Na\n0.330009 0.015193 0.587574 Na\n0.984307 0.314407 0.912627 Na\n0.685593 0.669900 0.912627 Na\n0.330100 0.015693 0.912627 Na\n0.015693 0.685593 0.412627 Na\n0.314407 0.330100 0.412627 Na\n0.669900 0.984307 0.412627 Na\n0.666667 0.333333 0.519812 Y\n0.333333 0.666667 0.019812 Y\n0.333333 0.666667 0.482155 Y\n0.666667 0.333333 0.982155 Y\n0.000000 0.000000 0.749833 Y\n0.000000 0.000000 0.249833 Y\n0.018956 0.672218 0.640795 Si\n0.327782 0.346737 0.640795 Si\n0.653263 0.981044 0.640795 Si\n0.981044 0.327782 0.140795 Si\n0.672218 0.653263 0.140795 Si\n0.346737 0.018956 0.140795 Si\n0.981989 0.327946 0.359118 Si\n0.672054 0.654043 0.359118 Si\n0.345957 0.018011 0.359118 Si\n0.018011 0.672054 0.859118 Si\n0.327946 0.345957 0.859118 Si\n0.654043 0.981989 0.859118 Si\n0.514989 0.391455 0.620810 O\n0.608545 0.123535 0.620810 O\n0.876465 0.485011 0.620810 O\n0.485011 0.608545 0.120810 O\n0.391455 0.876465 0.120810 O\n0.123535 0.514989 0.120810 O\n0.484920 0.608381 0.379221 O\n0.391619 0.876539 0.379221 O\n0.123461 0.515080 0.379221 O\n0.515080 0.391619 0.879221 O\n0.608381 0.123461 0.879221 O\n0.876539 0.484920 0.879221 O\n0.171847 0.730767 0.933377 O\n0.269233 0.441080 0.933377 O\n0.558920 0.828153 0.933377 O\n0.828153 0.269233 0.433377 O\n0.730767 0.558920 0.433377 O\n0.441080 0.171847 0.433377 O\n0.829033 0.268824 0.065788 O\n0.731176 0.560209 0.065788 O\n0.439791 0.170967 0.065788 O\n0.170967 0.731176 0.565788 O\n0.268824 0.439791 0.565788 O\n0.560209 0.829033 0.565788 O\n0.951795 0.800887 0.861164 O\n0.199113 0.150908 0.861164 O\n0.849092 0.048205 0.861164 O\n0.048205 0.199113 0.361164 O\n0.800887 0.849092 0.361164 O\n0.150908 0.951795 0.361164 O\n0.048215 0.199341 0.139006 O\n0.800659 0.848874 0.139006 O\n0.151126 0.951785 0.139006 O\n0.951785 0.800659 0.639006 O\n0.199341 0.151126 0.639006 O\n0.848874 0.048215 0.639006 O\n0.099239 0.680907 0.750090 O\n0.319093 0.418331 0.750090 O\n0.581669 0.900761 0.750090 O\n0.900761 0.319093 0.250090 O\n0.680907 0.581669 0.250090 O\n0.418331 0.099239 0.250090 O\n",
"nsites": 78,
"nelements": 4,
"elements": [
"Na",
"Y",
"Si",
"O"
],
"chemical_system": "Na-O-Si-Y",
"density": 2.9750617466500273,
"density_atomic": 0.07143593711917887,
"volume": 1091.8874049327594,
"volume_molar": 8.430127752020763,
"formula_full": "Na18 Y6 Si12 O42",
"formula_reduced": "Na3YSi2O7",
"formula_anonymous": "AB2C3D7",
"energy": -573.13154074,
"energy_per_atom": -7.347840265897436,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -544.27754074,
"band_gap": 4.0067,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 8.33e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:30.675000Z",
"spacegroup": 173
},
{
"id": "mp-757224",
"created_at": "2022-09-04T14:42:28.732000Z",
"structure_string": "Th8 P12 O46\n1.0\n7.161501 0.000000 0.000000\n0.000000 10.504778 0.000000\n0.000000 0.000000 12.968198\nTh P O\n8 12 46\ndirect\n0.000000 0.488597 0.914356 Th\n0.500000 0.022393 0.816427 Th\n0.000000 0.021509 0.683933 Th\n0.500000 0.490520 0.588472 Th\n0.000000 0.511403 0.414356 Th\n0.500000 0.977607 0.316427 Th\n0.000000 0.978491 0.183933 Th\n0.500000 0.509480 0.088472 Th\n0.000000 0.124942 0.916912 P\n0.500000 0.375067 0.865117 P\n0.210982 0.723373 0.743412 P\n0.789018 0.723373 0.743412 P\n0.000000 0.373836 0.635708 P\n0.500000 0.125642 0.582821 P\n0.000000 0.875058 0.416912 P\n0.500000 0.624933 0.365117 P\n0.789018 0.276627 0.243412 P\n0.210982 0.276627 0.243412 P\n0.000000 0.626164 0.135708 P\n0.500000 0.874358 0.082821 P\n0.500000 0.949159 0.980250 O\n0.000000 0.267425 0.937582 O\n0.668560 0.424527 0.929977 O\n0.331440 0.424527 0.929977 O\n0.500000 0.229346 0.860446 O\n0.167166 0.082128 0.846830 O\n0.832834 0.082128 0.846830 O\n0.803747 0.653473 0.845278 O\n0.196253 0.653473 0.845278 O\n0.500000 0.428840 0.755607 O\n0.276816 0.863080 0.755505 O\n0.723184 0.863080 0.755505 O\n0.000000 0.429408 0.744936 O\n0.000000 0.751245 0.698567 O\n0.690011 0.653662 0.657830 O\n0.309989 0.653662 0.657830 O\n0.669180 0.082600 0.651978 O\n0.330820 0.082600 0.651978 O\n0.000000 0.227650 0.641111 O\n0.832008 0.423768 0.570883 O\n0.167992 0.423768 0.570883 O\n0.500000 0.268321 0.563018 O\n0.000000 0.950244 0.519654 O\n0.500000 0.050841 0.480250 O\n0.000000 0.732575 0.437582 O\n0.668560 0.575473 0.429977 O\n0.331440 0.575473 0.429977 O\n0.500000 0.770654 0.360446 O\n0.167166 0.917872 0.346830 O\n0.832834 0.917872 0.346830 O\n0.196253 0.346527 0.345278 O\n0.803747 0.346527 0.345278 O\n0.500000 0.571160 0.255607 O\n0.723184 0.136920 0.255505 O\n0.276816 0.136920 0.255505 O\n0.000000 0.570592 0.244936 O\n0.000000 0.248755 0.198567 O\n0.690011 0.346338 0.157830 O\n0.309989 0.346338 0.157830 O\n0.669180 0.917400 0.151978 O\n0.330820 0.917400 0.151978 O\n0.000000 0.772350 0.141111 O\n0.167992 0.576232 0.070883 O\n0.832008 0.576232 0.070883 O\n0.500000 0.731679 0.063018 O\n0.000000 0.049756 0.019654 O\n",
"nsites": 66,
"nelements": 3,
"elements": [
"Th",
"P",
"O"
],
"chemical_system": "O-P-Th",
"density": 5.0448837587765345,
"density_atomic": 0.06765086704644929,
"volume": 975.5972522079311,
"volume_molar": 8.901793905856637,
"formula_full": "Th8 P12 O46",
"formula_reduced": "Th4P6O23",
"formula_anonymous": "A4B6C23",
"energy": -575.90010965,
"energy_per_atom": -8.725759237121212,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -544.29810965,
"band_gap": 4.1911,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 4.88e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:52.132000Z",
"spacegroup": 26
},
{
"id": "mp-1244903",
"created_at": "2022-09-04T14:45:52.663947Z",
"structure_string": "Ga50 N50\n1.0\n13.878533 0.425016 -0.124185\n0.438814 13.665326 0.715885\n-0.196529 0.719906 12.014857\nGa N\n50 50\ndirect\n0.593405 0.689963 0.966990 Ga\n0.753344 0.915987 0.437685 Ga\n0.614499 0.674910 0.575187 Ga\n0.842072 0.890963 0.829278 Ga\n0.161652 0.281152 0.967440 Ga\n0.607508 0.967053 0.950811 Ga\n0.954285 0.895301 0.279680 Ga\n0.531883 0.637891 0.247694 Ga\n0.066260 0.601770 0.163172 Ga\n0.105791 0.898119 0.150352 Ga\n0.769409 0.391817 0.514619 Ga\n0.764219 0.032937 0.655636 Ga\n0.290269 0.190726 0.820038 Ga\n0.043724 0.230709 0.789104 Ga\n0.935688 0.407231 0.752321 Ga\n0.149471 0.765670 0.699977 Ga\n0.885699 0.231626 0.554715 Ga\n0.190817 0.732386 0.090645 Ga\n0.902557 0.486741 0.938270 Ga\n0.730197 0.609468 0.106506 Ga\n0.981226 0.676689 0.340881 Ga\n0.783317 0.580624 0.606520 Ga\n0.908997 0.501231 0.190051 Ga\n0.116470 0.871208 0.506959 Ga\n0.995501 0.071438 0.722116 Ga\n0.285459 0.910558 0.098982 Ga\n0.739978 0.805159 0.001753 Ga\n0.175632 0.057001 0.965388 Ga\n0.637373 0.110333 0.785582 Ga\n0.380233 0.693478 0.105480 Ga\n0.624333 0.528163 0.432259 Ga\n0.785032 0.805129 0.637992 Ga\n0.817684 0.948304 0.131408 Ga\n0.823695 0.749670 0.224197 Ga\n0.995297 0.007580 0.987326 Ga\n0.968940 0.000523 0.516211 Ga\n0.782378 0.571312 0.325987 Ga\n0.937553 0.511055 0.451357 Ga\n0.787123 0.084822 0.908715 Ga\n0.677022 0.740375 0.380668 Ga\n0.454683 0.876855 0.005475 Ga\n0.106863 0.897886 0.841727 Ga\n0.157127 0.584534 0.814500 Ga\n0.084921 0.468704 0.984139 Ga\n0.019626 0.356256 0.556207 Ga\n0.444998 0.859542 0.258371 Ga\n0.627144 0.914071 0.237878 Ga\n0.137246 0.418456 0.723070 Ga\n0.670122 0.684540 0.773956 Ga\n0.942018 0.794832 0.509463 Ga\n0.733404 0.363153 0.856281 N\n0.883856 0.092189 0.601465 N\n0.296431 0.661799 0.437982 N\n0.931624 0.661618 0.725346 N\n0.406635 0.656271 0.683845 N\n0.384400 0.068020 0.359064 N\n0.225256 0.251495 0.501987 N\n0.972173 0.749198 0.933467 N\n0.511462 0.070019 0.573281 N\n0.653951 0.162106 0.374355 N\n0.307905 0.067969 0.383882 N\n0.174623 0.284841 0.788783 N\n0.891137 0.936510 0.411929 N\n0.229817 0.631045 0.472363 N\n0.388234 0.599931 0.752505 N\n0.386096 0.288424 0.294698 N\n0.827645 0.521489 0.053737 N\n0.561451 0.771503 0.280433 N\n0.780215 0.229448 0.154641 N\n0.341944 0.488088 0.106157 N\n0.968940 0.701653 0.015712 N\n0.292859 0.287362 0.518609 N\n0.026852 0.183608 0.190721 N\n0.870046 0.045034 0.031679 N\n0.289182 0.068408 0.631835 N\n0.486770 0.339023 0.650927 N\n0.628935 0.418180 0.128741 N\n0.510940 0.333216 0.564479 N\n0.677764 0.402381 0.796490 N\n0.406027 0.890848 0.763080 N\n0.338076 0.852012 0.765848 N\n0.867286 0.462095 0.609882 N\n0.517395 0.990022 0.563813 N\n0.134300 0.393239 0.323922 N\n0.434356 0.345722 0.964005 N\n0.644055 0.392947 0.219125 N\n0.507754 0.359268 0.934226 N\n0.374021 0.127378 0.111977 N\n0.004331 0.620152 0.747490 N\n0.185931 0.450185 0.336824 N\n0.733009 0.222858 0.080583 N\n0.614271 0.146143 0.297843 N\n0.278550 0.444164 0.126572 N\n0.968773 0.961335 0.834285 N\n0.985700 0.247117 0.141906 N\n0.222599 0.026743 0.633204 N\n0.466952 0.738981 0.991497 N\n0.446101 0.123609 0.073601 N\n0.685891 0.924259 0.088489 N\n0.455837 0.306094 0.257166 N\n",
"nsites": 100,
"nelements": 2,
"elements": [
"Ga",
"N"
],
"chemical_system": "Ga-N",
"density": 3.064031693872914,
"density_atomic": 0.044075232945969094,
"volume": 2268.8479065462434,
"volume_molar": 13.663321456252804,
"formula_full": "Ga50 N50",
"formula_reduced": "GaN",
"formula_anonymous": "AB",
"energy": -562.38605136,
"energy_per_atom": -5.6238605136,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -544.33605136,
"band_gap": 0.0716,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:31.601000Z",
"spacegroup": 1
},
{
"id": "mp-782632",
"created_at": "2022-09-04T14:41:45.688624Z",
"structure_string": "Li8 Ni8 S16 O64\n1.0\n9.080037 0.000000 0.000000\n0.000000 9.220619 0.000000\n0.000000 0.062706 13.747935\nLi Ni S O\n8 8 16 64\ndirect\n0.034924 0.952698 0.373897 Li\n0.965076 0.952698 0.873897 Li\n0.535789 0.547346 0.375590 Li\n0.464211 0.547346 0.875590 Li\n0.797286 0.232118 0.126814 Li\n0.202714 0.232118 0.626814 Li\n0.475018 0.040235 0.626410 Li\n0.524982 0.040235 0.126410 Li\n0.142845 0.860645 0.122982 Ni\n0.857155 0.860645 0.622982 Ni\n0.643496 0.638355 0.123653 Ni\n0.356504 0.638355 0.623653 Ni\n0.143089 0.360576 0.375494 Ni\n0.856911 0.360576 0.875494 Ni\n0.645062 0.138920 0.376117 Ni\n0.354938 0.138920 0.876117 Ni\n0.183431 0.921744 0.726016 S\n0.816569 0.921744 0.226016 S\n0.565182 0.839831 0.490813 S\n0.434818 0.839831 0.990813 S\n0.063410 0.656661 0.492469 S\n0.936590 0.656661 0.992469 S\n0.317861 0.577290 0.226480 S\n0.682139 0.577290 0.726480 S\n0.818223 0.425550 0.275067 S\n0.181777 0.425550 0.775067 S\n0.563917 0.339468 0.009507 S\n0.436083 0.339468 0.509507 S\n0.065814 0.159484 0.009194 S\n0.934186 0.159484 0.509194 S\n0.683590 0.077931 0.772546 S\n0.316410 0.077931 0.272546 S\n0.549473 0.000000 0.476251 O\n0.450527 0.000000 0.976251 O\n0.252890 0.985523 0.348797 O\n0.747110 0.985523 0.848797 O\n0.785883 0.978350 0.326326 O\n0.214117 0.978350 0.826326 O\n0.017758 0.920842 0.721972 O\n0.982242 0.920842 0.221972 O\n0.523461 0.813286 0.081518 O\n0.476539 0.813286 0.581518 O\n0.278876 0.799238 0.011672 O\n0.721124 0.799238 0.511672 O\n0.244532 0.773987 0.719184 O\n0.755468 0.773987 0.219184 O\n0.515764 0.757488 0.406853 O\n0.484236 0.757488 0.906853 O\n0.018022 0.742558 0.407828 O\n0.981978 0.742558 0.907828 O\n0.255738 0.726251 0.219276 O\n0.744262 0.726251 0.719276 O\n0.220081 0.697109 0.512857 O\n0.779919 0.697109 0.012857 O\n0.025865 0.685487 0.081173 O\n0.974135 0.685487 0.581173 O\n0.484044 0.582318 0.225197 O\n0.515956 0.582318 0.725197 O\n0.714853 0.520311 0.826551 O\n0.285147 0.520311 0.326551 O\n0.751432 0.514790 0.350134 O\n0.248568 0.514790 0.850134 O\n0.047334 0.498678 0.474694 O\n0.952666 0.498678 0.974694 O\n0.547390 0.499317 0.024621 O\n0.452610 0.499317 0.524621 O\n0.741774 0.486964 0.648652 O\n0.258226 0.486964 0.148652 O\n0.783265 0.477494 0.173377 O\n0.216735 0.477494 0.673377 O\n0.982172 0.425283 0.279305 O\n0.017828 0.425283 0.779305 O\n0.523317 0.313009 0.419356 O\n0.476683 0.313009 0.919356 O\n0.722259 0.301185 0.990127 O\n0.277741 0.301185 0.490127 O\n0.760951 0.272262 0.276677 O\n0.239049 0.272262 0.776677 O\n0.520076 0.254947 0.094878 O\n0.479924 0.254947 0.594878 O\n0.008735 0.235441 0.093687 O\n0.991265 0.235441 0.593687 O\n0.743906 0.227257 0.778846 O\n0.256094 0.227257 0.278846 O\n0.779433 0.200361 0.490001 O\n0.220567 0.200361 0.990001 O\n0.023571 0.184845 0.418103 O\n0.976429 0.184845 0.918103 O\n0.518056 0.079248 0.775814 O\n0.481944 0.079248 0.275814 O\n0.716212 0.021298 0.672318 O\n0.283788 0.021298 0.172318 O\n0.246701 0.017894 0.650458 O\n0.753299 0.017894 0.150457 O\n0.051492 0.997225 0.021527 O\n0.948508 0.997225 0.521527 O\n",
"nsites": 96,
"nelements": 4,
"elements": [
"Li",
"Ni",
"S",
"O"
],
"chemical_system": "Li-Ni-O-S",
"density": 2.974875315487651,
"density_atomic": 0.08340384404463907,
"volume": 1151.026083985041,
"volume_molar": 7.220459475197394,
"formula_full": "Li8 Ni8 S16 O64",
"formula_reduced": "LiNi(SO4)2",
"formula_anonymous": "ABC2D8",
"energy": -608.6369104,
"energy_per_atom": -6.339967816666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -544.3409104,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.3957518,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:23.379000Z",
"spacegroup": 7
},
{
"id": "mp-1163936",
"created_at": "2022-09-04T14:47:44.700995Z",
"structure_string": "Ca12 Cu8 Si12 O48\n1.0\n-6.078416 6.078416 6.078416\n6.078416 -6.078416 6.078416\n6.078416 6.078416 -6.078416\nCa Cu Si O\n12 8 12 48\ndirect\n0.750000 0.125000 0.375000 Ca\n0.250000 0.375000 0.125000 Ca\n0.125000 0.250000 0.375000 Ca\n0.375000 0.750000 0.125000 Ca\n0.750000 0.625000 0.875000 Ca\n0.125000 0.375000 0.750000 Ca\n0.625000 0.875000 0.750000 Ca\n0.250000 0.875000 0.625000 Ca\n0.875000 0.625000 0.250000 Ca\n0.625000 0.250000 0.875000 Ca\n0.875000 0.750000 0.625000 Ca\n0.375000 0.125000 0.250000 Ca\n0.000000 0.000000 0.000000 Cu\n0.500000 0.000000 0.000000 Cu\n0.000000 0.500000 0.000000 Cu\n0.500000 0.500000 0.000000 Cu\n0.000000 0.500000 0.500000 Cu\n0.500000 0.000000 0.500000 Cu\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.500000 Cu\n0.125000 0.875000 0.250000 Si\n0.875000 0.125000 0.750000 Si\n0.250000 0.625000 0.375000 Si\n0.375000 0.250000 0.625000 Si\n0.750000 0.875000 0.125000 Si\n0.125000 0.750000 0.875000 Si\n0.375000 0.625000 0.750000 Si\n0.625000 0.750000 0.375000 Si\n0.875000 0.250000 0.125000 Si\n0.250000 0.125000 0.875000 Si\n0.750000 0.375000 0.625000 Si\n0.625000 0.375000 0.250000 Si\n0.490082 0.383043 0.295605 O\n0.305523 0.892961 0.009918 O\n0.607039 0.912563 0.116957 O\n0.587437 0.194477 0.204395 O\n0.116957 0.009918 0.204395 O\n0.194477 0.204394 0.587437 O\n0.194477 0.490082 0.607039 O\n0.204394 0.587437 0.194477 O\n0.383043 0.587437 0.892961 O\n0.912563 0.295605 0.305523 O\n0.295605 0.305523 0.912563 O\n0.204395 0.116957 0.009918 O\n0.490082 0.607039 0.194477 O\n0.892961 0.383043 0.587437 O\n0.009918 0.204395 0.116957 O\n0.607039 0.194477 0.490082 O\n0.587437 0.892961 0.383043 O\n0.009918 0.305523 0.892961 O\n0.912563 0.116957 0.607039 O\n0.616957 0.412563 0.107039 O\n0.116957 0.607039 0.912563 O\n0.295606 0.490082 0.383043 O\n0.892961 0.009918 0.305523 O\n0.305523 0.912563 0.295605 O\n0.509918 0.616957 0.704395 O\n0.694477 0.107039 0.990082 O\n0.392961 0.087437 0.883043 O\n0.412563 0.805523 0.795605 O\n0.883043 0.990082 0.795605 O\n0.805523 0.795605 0.412563 O\n0.805523 0.509918 0.392961 O\n0.795605 0.412563 0.805523 O\n0.694477 0.087437 0.704395 O\n0.107039 0.990082 0.694477 O\n0.704395 0.509918 0.616957 O\n0.616957 0.704395 0.509918 O\n0.883043 0.392961 0.087437 O\n0.087437 0.883043 0.392961 O\n0.990082 0.694477 0.107039 O\n0.412563 0.107039 0.616957 O\n0.392961 0.805523 0.509918 O\n0.990082 0.795605 0.883043 O\n0.107039 0.616957 0.412563 O\n0.509918 0.392961 0.805523 O\n0.795605 0.883043 0.990082 O\n0.704395 0.694477 0.087437 O\n0.087437 0.704394 0.694477 O\n0.383043 0.295605 0.490082 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Ca",
"Cu",
"Si",
"O"
],
"chemical_system": "Ca-Cu-O-Si",
"density": 3.8713014438831945,
"density_atomic": 0.08905508807429416,
"volume": 898.3203737136282,
"volume_molar": 6.76226467259909,
"formula_full": "Ca12 Cu8 Si12 O48",
"formula_reduced": "Ca3Cu2(SiO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -577.35042571,
"energy_per_atom": -7.216880321374999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -544.37442571,
"band_gap": 0.3857999999999997,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 15.9991934,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:22.272000Z",
"spacegroup": 230
},
{
"id": "mp-1220576",
"created_at": "2022-09-04T14:39:33.483532Z",
"structure_string": "Nd4 Dy4 Fe56 B4\n1.0\n8.748468 0.000000 0.000000\n0.000000 8.748468 0.000000\n0.000000 0.000000 12.053167\nNd Dy Fe B\n4 4 56 4\ndirect\n0.640136 0.640136 0.500000 Nd\n0.359864 0.359864 0.500000 Nd\n0.859864 0.140136 0.000000 Nd\n0.140136 0.859864 0.000000 Nd\n0.229328 0.770672 0.500000 Dy\n0.770672 0.229328 0.500000 Dy\n0.270672 0.270672 0.000000 Dy\n0.729328 0.729328 0.000000 Dy\n0.181976 0.818024 0.255546 Fe\n0.818024 0.181976 0.255546 Fe\n0.318024 0.318024 0.755546 Fe\n0.681976 0.681976 0.755546 Fe\n0.818024 0.181976 0.744454 Fe\n0.181976 0.818024 0.744454 Fe\n0.681976 0.681976 0.244454 Fe\n0.318024 0.318024 0.244454 Fe\n0.500000 0.500000 0.113891 Fe\n0.000000 0.000000 0.613891 Fe\n0.500000 0.500000 0.886109 Fe\n0.000000 0.000000 0.386109 Fe\n0.401808 0.598192 0.295524 Fe\n0.598192 0.401808 0.295524 Fe\n0.098192 0.098192 0.795524 Fe\n0.901808 0.901808 0.795524 Fe\n0.598192 0.401808 0.704476 Fe\n0.401808 0.598192 0.704476 Fe\n0.901808 0.901808 0.204476 Fe\n0.098192 0.098192 0.204476 Fe\n0.933197 0.724192 0.373418 Fe\n0.066803 0.275808 0.373418 Fe\n0.566803 0.224192 0.873418 Fe\n0.433197 0.775808 0.873418 Fe\n0.066803 0.275808 0.626582 Fe\n0.933197 0.724192 0.626582 Fe\n0.433197 0.775808 0.126582 Fe\n0.566803 0.224192 0.126582 Fe\n0.724192 0.933197 0.373418 Fe\n0.275808 0.066803 0.373418 Fe\n0.224192 0.566803 0.873418 Fe\n0.775808 0.433197 0.873418 Fe\n0.275808 0.066803 0.626582 Fe\n0.724192 0.933197 0.626582 Fe\n0.775808 0.433197 0.126582 Fe\n0.224192 0.566803 0.126582 Fe\n0.140257 0.538739 0.324748 Fe\n0.859743 0.461261 0.324748 Fe\n0.359743 0.038739 0.824748 Fe\n0.640257 0.961261 0.824748 Fe\n0.859743 0.461261 0.675252 Fe\n0.140257 0.538739 0.675252 Fe\n0.640257 0.961261 0.175252 Fe\n0.359743 0.038739 0.175252 Fe\n0.538739 0.140257 0.324748 Fe\n0.461261 0.859743 0.324748 Fe\n0.038739 0.359743 0.824748 Fe\n0.961261 0.640257 0.824748 Fe\n0.461261 0.859743 0.675252 Fe\n0.538739 0.140257 0.675252 Fe\n0.961261 0.640257 0.175252 Fe\n0.038739 0.359743 0.175252 Fe\n0.000000 0.500000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.874557 0.874557 0.500000 B\n0.125443 0.125443 0.500000 B\n0.625443 0.374557 0.000000 B\n0.374557 0.625443 0.000000 B\n",
"nsites": 68,
"nelements": 4,
"elements": [
"Nd",
"Dy",
"Fe",
"B"
],
"chemical_system": "B-Dy-Fe-Nd",
"density": 7.915765441636047,
"density_atomic": 0.07371293838412475,
"volume": 922.4974813193023,
"volume_molar": 8.169720122426925,
"formula_full": "Nd4 Dy4 Fe56 B4",
"formula_reduced": "NdDyFe14B",
"formula_anonymous": "ABCD14",
"energy": -544.38328853,
"energy_per_atom": -8.005636596029412,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -544.38328853,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 124.7092436,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:33.485000Z",
"spacegroup": 136
}
]
}