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_above_hull&page=36",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy_above_hull&page=34",
"results": [
{
"id": "mp-1245987",
"created_at": "2022-09-04T14:39:25.093189Z",
"structure_string": "Cs4 Mn4 N4\n1.0\n11.355208 0.000000 0.000000\n0.000000 3.632887 0.000000\n0.000000 0.000000 7.045255\nCs Mn N\n4 4 4\ndirect\n0.667300 0.250000 0.067364 Cs\n0.167300 0.250000 0.432636 Cs\n0.332700 0.750000 0.932636 Cs\n0.832700 0.750000 0.567364 Cs\n0.536183 0.250000 0.591083 Mn\n0.036183 0.250000 0.908917 Mn\n0.463817 0.750000 0.408917 Mn\n0.963817 0.750000 0.091083 Mn\n0.947206 0.250000 0.136195 N\n0.447206 0.250000 0.363805 N\n0.052794 0.750000 0.863805 N\n0.552794 0.750000 0.636195 N\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Cs",
"Mn",
"N"
],
"chemical_system": "Cs-Mn-N",
"density": 4.613118025172292,
"density_atomic": 0.041289302452517794,
"volume": 290.6321804249383,
"volume_molar": 14.585232499205794,
"formula_full": "Cs4 Mn4 N4",
"formula_reduced": "CsMnN",
"formula_anonymous": "ABC",
"energy": -75.27125828,
"energy_per_atom": -6.272604856666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -73.82725828,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.1374291,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.733000Z",
"spacegroup": 62
},
{
"id": "mp-1191780",
"created_at": "2022-09-04T14:39:25.099396Z",
"structure_string": "Er6 Ga2 Ni2 S14\n1.0\n4.739687 -8.209379 0.000000\n4.739687 8.209379 0.000000\n0.000000 0.000000 6.162966\nEr Ga Ni S\n6 2 2 14\ndirect\n0.843266 0.624685 0.677773 Er\n0.781419 0.156734 0.677773 Er\n0.375315 0.218581 0.677773 Er\n0.156734 0.375315 0.177773 Er\n0.218581 0.843266 0.177773 Er\n0.624685 0.781419 0.177773 Er\n0.333333 0.666667 0.606046 Ga\n0.666667 0.333333 0.106046 Ga\n0.000000 0.000000 0.006349 Ni\n0.000000 0.000000 0.506349 Ni\n0.565228 0.480067 0.945191 S\n0.914839 0.434772 0.945191 S\n0.519933 0.085161 0.945191 S\n0.434772 0.519933 0.445191 S\n0.085161 0.565228 0.445191 S\n0.480067 0.914839 0.445191 S\n0.333333 0.666667 0.973528 S\n0.666667 0.333333 0.473528 S\n0.130810 0.897757 0.770891 S\n0.766947 0.869190 0.770891 S\n0.102243 0.233053 0.770891 S\n0.869190 0.102243 0.270891 S\n0.233053 0.130810 0.270891 S\n0.897757 0.766947 0.270891 S\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Er",
"Ga",
"Ni",
"S"
],
"chemical_system": "Er-Ga-Ni-S",
"density": 5.918161887902813,
"density_atomic": 0.05004163668952217,
"volume": 479.6006203575107,
"volume_molar": 12.034260184901045,
"formula_full": "Er6 Ga2 Ni2 S14",
"formula_reduced": "Er3GaNiS7",
"formula_anonymous": "ABC3D7",
"energy": -144.74427488,
"energy_per_atom": -6.031011453333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -137.70227488,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0011551,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:31.769000Z",
"spacegroup": 173
},
{
"id": "mp-1186605",
"created_at": "2022-09-04T14:39:25.104813Z",
"structure_string": "Pm2 Lu6\n1.0\n3.573082 -6.188759 0.000000\n3.573082 6.188759 0.000000\n0.000000 0.000000 5.613924\nPm Lu\n2 6\ndirect\n0.666667 0.333333 0.250000 Pm\n0.333333 0.666667 0.750000 Pm\n0.835644 0.164356 0.750000 Lu\n0.328712 0.164356 0.750000 Lu\n0.835644 0.671288 0.750000 Lu\n0.164356 0.835644 0.250000 Lu\n0.671288 0.835644 0.250000 Lu\n0.164356 0.328712 0.250000 Lu\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Pm",
"Lu"
],
"chemical_system": "Lu-Pm",
"density": 8.960797036109716,
"density_atomic": 0.03222158563243944,
"volume": 248.2807671620577,
"volume_molar": 18.689771598133717,
"formula_full": "Pm2 Lu6",
"formula_reduced": "PmLu3",
"formula_anonymous": "AB3",
"energy": -36.57286038,
"energy_per_atom": -4.5716075475,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -36.57286038,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.3377701,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:36.839000Z",
"spacegroup": 194
},
{
"id": "mp-10502",
"created_at": "2022-09-04T14:39:25.110181Z",
"structure_string": "Ba2 Ce4 Mn2 S10\n1.0\n-3.934532 3.934532 6.810274\n3.934532 -3.934532 6.810274\n3.934532 3.934532 -6.810274\nBa Ce Mn S\n2 4 2 10\ndirect\n0.750000 0.750000 0.000000 Ba\n0.250000 0.250000 0.000000 Ba\n0.841335 0.658665 0.500000 Ce\n0.658665 0.158665 0.817330 Ce\n0.341335 0.841335 0.182670 Ce\n0.158665 0.341335 0.500000 Ce\n0.250000 0.750000 0.500000 Mn\n0.750000 0.250000 0.500000 Mn\n0.982716 0.482716 0.198027 S\n0.715312 0.215312 0.198027 S\n0.017284 0.517284 0.801973 S\n0.517284 0.715312 0.500000 S\n0.215312 0.017284 0.500000 S\n0.482716 0.284688 0.500000 S\n0.784688 0.982716 0.500000 S\n0.284688 0.784688 0.801973 S\n0.000000 0.000000 0.000000 S\n0.500000 0.500000 0.000000 S\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Ba",
"Ce",
"Mn",
"S"
],
"chemical_system": "Ba-Ce-Mn-S",
"density": 4.983677750055958,
"density_atomic": 0.04268367109638201,
"volume": 421.70693236191045,
"volume_molar": 14.108769478617909,
"formula_full": "Ba2 Ce4 Mn2 S10",
"formula_reduced": "BaCe2MnS5",
"formula_anonymous": "ABC2D5",
"energy": -123.73706798,
"energy_per_atom": -6.874281554444445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -118.70706798,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.9416898,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:41.621000Z",
"spacegroup": 140
},
{
"id": "mp-30146",
"created_at": "2022-09-04T14:39:25.127161Z",
"structure_string": "Ca2 Sn4 F12\n1.0\n4.495780 0.000000 0.000000\n-0.334773 7.355292 0.000000\n-1.954731 -1.604738 9.647241\nCa Sn F\n2 4 12\ndirect\n0.400626 0.254142 0.053449 Ca\n0.599374 0.745858 0.946551 Ca\n0.361517 0.788790 0.268113 Sn\n0.638483 0.211210 0.731887 Sn\n0.980227 0.725661 0.633587 Sn\n0.019773 0.274339 0.366413 Sn\n0.908262 0.438708 0.612261 F\n0.091738 0.561292 0.387739 F\n0.054729 0.734935 0.854981 F\n0.945271 0.265065 0.145019 F\n0.897112 0.789510 0.176161 F\n0.102888 0.210490 0.823839 F\n0.612960 0.042686 0.891985 F\n0.387040 0.957314 0.108015 F\n0.530535 0.308958 0.305364 F\n0.469465 0.691042 0.694636 F\n0.637073 0.424806 0.898510 F\n0.362927 0.575194 0.101490 F\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Ca",
"Sn",
"F"
],
"chemical_system": "Ca-F-Sn",
"density": 4.075584624912455,
"density_atomic": 0.05642406974447934,
"volume": 319.0127915535756,
"volume_molar": 10.672999638756506,
"formula_full": "Ca2 Sn4 F12",
"formula_reduced": "CaSn2F6",
"formula_anonymous": "AB2C6",
"energy": -99.08555476,
"energy_per_atom": -5.504753042222222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -93.54155476,
"band_gap": 3.4998000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001337,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:24.982000Z",
"spacegroup": 2
},
{
"id": "mp-1209697",
"created_at": "2022-09-04T14:39:25.131288Z",
"structure_string": "Rb2 Co2 Br6 O12\n1.0\n-3.111205 -5.536067 -0.524965\n-3.111205 5.536067 -0.524965\n-0.931940 0.000000 -14.198072\nRb Co Br O\n2 2 6 12\ndirect\n0.390059 0.609941 0.750000 Rb\n0.609941 0.390059 0.250000 Rb\n0.000000 0.000000 0.000000 Co\n0.000000 0.000000 0.500000 Co\n0.500000 0.500000 0.000000 Br\n0.500000 0.500000 0.500000 Br\n0.497454 0.069284 0.874157 Br\n0.502546 0.930716 0.125843 Br\n0.930716 0.502546 0.625843 Br\n0.069284 0.497454 0.374157 Br\n0.869641 0.946709 0.896551 O\n0.130359 0.053290 0.103449 O\n0.053290 0.130359 0.603449 O\n0.946709 0.869641 0.396551 O\n0.190419 0.866591 0.948390 O\n0.809581 0.133409 0.051610 O\n0.133409 0.809581 0.551610 O\n0.866591 0.190419 0.448390 O\n0.676790 0.767073 0.566767 O\n0.323210 0.232927 0.433233 O\n0.232927 0.323210 0.933233 O\n0.767073 0.676790 0.066767 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Rb",
"Co",
"Br",
"O"
],
"chemical_system": "Br-Co-O-Rb",
"density": 3.2966040794504843,
"density_atomic": 0.04548520693628969,
"volume": 483.67373662419527,
"volume_molar": 13.239778744845777,
"formula_full": "Rb2 Co2 Br6 O12",
"formula_reduced": "RbCo(BrO2)3",
"formula_anonymous": "ABC3D6",
"energy": -95.02938827999998,
"energy_per_atom": -4.319517649090908,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -83.50938828,
"band_gap": 0.1938999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0000003,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41.437000Z",
"spacegroup": 15
},
{
"id": "mp-1221529",
"created_at": "2022-09-04T14:39:25.132011Z",
"structure_string": "Mn2 Zn2 S8\n1.0\n5.725862 0.000000 0.000000\n0.000000 5.715813 0.000000\n0.000000 0.043384 5.741799\nMn Zn S\n2 2 8\ndirect\n0.000000 0.500000 0.500000 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.000000 Zn\n0.595893 0.095186 0.126815 S\n0.095893 0.404814 0.873185 S\n0.376503 0.624777 0.412315 S\n0.876503 0.875223 0.587685 S\n0.404107 0.904814 0.873185 S\n0.904107 0.595186 0.126815 S\n0.623497 0.375223 0.587685 S\n0.123497 0.124777 0.412315 S\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Mn",
"Zn",
"S"
],
"chemical_system": "Mn-S-Zn",
"density": 4.393651949828434,
"density_atomic": 0.06385786171456007,
"volume": 187.91734764999046,
"volume_molar": 9.430539323284147,
"formula_full": "Mn2 Zn2 S8",
"formula_reduced": "MnZnS4",
"formula_anonymous": "ABC4",
"energy": -62.6789679,
"energy_per_atom": -5.223247325,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -58.6549679,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9973803,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.685000Z",
"spacegroup": 14
},
{
"id": "mp-1205805",
"created_at": "2022-09-04T14:39:25.416942Z",
"structure_string": "Y2 Ni1 Ge6\n1.0\n0.000000 4.025035 0.000000\n4.068976 0.000000 0.000000\n0.000000 -2.012518 -10.701961\nY Ni Ge\n2 1 6\ndirect\n0.776944 0.500000 0.553889 Y\n0.114137 0.500000 0.228274 Y\n0.555439 0.000000 0.110877 Ni\n0.498736 0.500000 0.997471 Ge\n0.382113 0.500000 0.764226 Ge\n0.998492 0.000000 0.996984 Ge\n0.881236 0.000000 0.762472 Ge\n0.662856 0.000000 0.325711 Ge\n0.237047 0.000000 0.474095 Ge\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Y",
"Ni",
"Ge"
],
"chemical_system": "Ge-Ni-Y",
"density": 6.369761743653973,
"density_atomic": 0.051348097364111334,
"volume": 175.2742645200786,
"volume_molar": 11.728069917170968,
"formula_full": "Y2 Ni1 Ge6",
"formula_reduced": "Y2NiGe6",
"formula_anonymous": "AB2C6",
"energy": -51.1405418,
"energy_per_atom": -5.682282422222222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -51.1405418,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007167,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:31.747000Z",
"spacegroup": 38
},
{
"id": "mp-1179474",
"created_at": "2022-09-04T14:39:25.119039Z",
"structure_string": "Se8 N4 O24\n1.0\n5.161589 0.000000 0.000000\n0.000000 6.847900 0.000000\n0.000000 0.000000 20.118965\nSe N O\n8 4 24\ndirect\n0.359803 0.823046 0.129015 Se\n0.859803 0.676954 0.870985 Se\n0.140197 0.176954 0.629015 Se\n0.640197 0.323046 0.370985 Se\n0.334401 0.789480 0.777171 Se\n0.834401 0.710520 0.222829 Se\n0.165599 0.210520 0.277171 Se\n0.665599 0.289480 0.722829 Se\n0.814898 0.405419 0.070988 N\n0.314898 0.094581 0.929012 N\n0.685102 0.594581 0.570988 N\n0.185102 0.905419 0.429012 N\n0.387992 0.957057 0.959494 O\n0.887992 0.542943 0.040506 O\n0.112008 0.042943 0.459494 O\n0.612008 0.457057 0.540506 O\n0.906612 0.742934 0.061874 O\n0.406612 0.757066 0.938126 O\n0.593388 0.257066 0.561874 O\n0.093388 0.242934 0.438126 O\n0.412354 0.589894 0.115556 O\n0.912354 0.910106 0.884444 O\n0.087646 0.410106 0.615556 O\n0.587646 0.089894 0.384444 O\n0.315284 0.717698 0.700139 O\n0.815284 0.782302 0.299861 O\n0.184716 0.282302 0.200139 O\n0.684716 0.217698 0.799861 O\n0.142181 0.831472 0.203838 O\n0.642181 0.668528 0.796162 O\n0.357819 0.168528 0.703838 O\n0.857819 0.331472 0.296162 O\n0.127259 0.594421 0.819515 O\n0.627259 0.905579 0.180485 O\n0.372741 0.405579 0.319515 O\n0.872741 0.094421 0.680485 O\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Se",
"N",
"O"
],
"chemical_system": "N-O-Se",
"density": 2.502492493030964,
"density_atomic": 0.05062395084326587,
"volume": 711.1258485426729,
"volume_molar": 11.89583321666227,
"formula_full": "Se8 N4 O24",
"formula_reduced": "Se2NO6",
"formula_anonymous": "AB2C6",
"energy": -185.95071522,
"energy_per_atom": -5.165297645,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -182.08671522,
"band_gap": 0.9256,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.7456697,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41.009000Z",
"spacegroup": 19
},
{
"id": "mp-714664",
"created_at": "2022-09-04T14:39:25.119598Z",
"structure_string": "Rb4 Na2 Al6 F24\n1.0\n7.107074 0.000000 0.000000\n0.000000 7.207368 0.000000\n0.000000 0.182584 10.027008\nRb Na Al F\n4 2 6 24\ndirect\n0.251414 0.990173 0.880886 Rb\n0.744980 0.008598 0.115042 Rb\n0.752129 0.522981 0.357580 Rb\n0.253648 0.484764 0.640854 Rb\n0.254419 0.778494 0.248090 Na\n0.747016 0.222466 0.751612 Na\n0.493663 0.998868 0.498007 Al\n0.995028 0.997259 0.497110 Al\n0.005699 0.503974 0.000572 Al\n0.501390 0.506719 0.999151 Al\n0.256689 0.288013 0.269548 Al\n0.749857 0.710484 0.724068 Al\n0.250169 0.927751 0.506590 F\n0.752566 0.083255 0.489775 F\n0.255185 0.504504 0.362006 F\n0.755382 0.504099 0.640138 F\n0.746114 0.506221 0.052296 F\n0.245154 0.493295 0.939968 F\n0.748532 0.917530 0.818285 F\n0.255666 0.083312 0.174445 F\n0.026291 0.143278 0.642608 F\n0.528550 0.858919 0.364311 F\n0.962968 0.858327 0.362447 F\n0.471985 0.146473 0.643535 F\n0.068520 0.202625 0.385614 F\n0.569925 0.804468 0.614135 F\n0.939062 0.803811 0.619203 F\n0.442180 0.193998 0.386519 F\n0.965989 0.281079 0.934658 F\n0.463034 0.726294 0.073288 F\n0.031910 0.725212 0.066309 F\n0.535144 0.274935 0.934965 F\n0.554201 0.608422 0.834823 F\n0.062669 0.384435 0.159735 F\n0.444710 0.383145 0.162785 F\n0.935444 0.608673 0.839846 F\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Rb",
"Na",
"Al",
"F"
],
"chemical_system": "Al-F-Na-Rb",
"density": 3.2514670909587267,
"density_atomic": 0.07009121764011988,
"volume": 513.6164160371751,
"volume_molar": 8.591862094507194,
"formula_full": "Rb4 Na2 Al6 F24",
"formula_reduced": "Rb2NaAl3F12",
"formula_anonymous": "AB2C3D12",
"energy": -205.85417735,
"energy_per_atom": -5.718171593055555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -194.76617735,
"band_gap": 6.8045,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0127293,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:36.889000Z",
"spacegroup": 1
},
{
"id": "mp-1198701",
"created_at": "2022-09-04T14:39:25.128852Z",
"structure_string": "Li18 Cu3 B12 O30\n1.0\n4.898169 0.000000 0.000000\n-0.649154 9.331080 0.000000\n-1.748957 -3.737759 13.578050\nLi Cu B O\n18 3 12 30\ndirect\n0.958401 0.193983 0.183910 Li\n0.041599 0.806017 0.816090 Li\n0.934253 0.623400 0.969259 Li\n0.065747 0.376600 0.030741 Li\n0.913193 0.916624 0.186171 Li\n0.086807 0.083376 0.813829 Li\n0.787032 0.056428 0.367155 Li\n0.212968 0.943572 0.632845 Li\n0.663632 0.857486 0.511984 Li\n0.336368 0.142514 0.488016 Li\n0.634040 0.566726 0.087627 Li\n0.365960 0.433274 0.912373 Li\n0.615246 0.825614 0.686306 Li\n0.384754 0.174386 0.313694 Li\n0.563542 0.433533 0.397170 Li\n0.436458 0.566467 0.602830 Li\n0.505121 0.597246 0.803977 Li\n0.494879 0.402754 0.196023 Li\n0.000000 0.000000 0.000000 Cu\n0.698080 0.682385 0.330324 Cu\n0.301920 0.317615 0.669676 Cu\n0.919336 0.548134 0.668748 B\n0.080664 0.451866 0.331252 B\n0.829941 0.316081 0.519843 B\n0.170059 0.683919 0.480157 B\n0.796572 0.341267 0.816399 B\n0.203428 0.658733 0.183601 B\n0.724114 0.106830 0.668778 B\n0.275886 0.893170 0.331222 B\n0.588037 0.224980 0.005025 B\n0.411963 0.775020 0.994975 B\n0.539989 0.001030 0.852595 B\n0.460011 0.998970 0.147405 B\n0.969883 0.411029 0.899939 O\n0.030117 0.588971 0.100061 O\n0.935245 0.743131 0.454707 O\n0.064755 0.256869 0.545293 O\n0.881980 0.215889 0.750963 O\n0.118020 0.784111 0.249037 O\n0.839070 0.194577 0.046887 O\n0.160930 0.805423 0.953113 O\n0.834709 0.975961 0.642312 O\n0.165291 0.024039 0.357688 O\n0.812741 0.473494 0.302397 O\n0.187259 0.526506 0.697603 O\n0.808276 0.968228 0.866807 O\n0.191724 0.031772 0.133193 O\n0.779002 0.657148 0.718888 O\n0.220998 0.342852 0.281112 O\n0.763683 0.454941 0.579023 O\n0.236317 0.545059 0.420977 O\n0.644433 0.250622 0.437589 O\n0.355567 0.749378 0.562411 O\n0.648273 0.073804 0.226511 O\n0.351727 0.926196 0.773489 O\n0.559959 0.877528 0.081730 O\n0.440041 0.122472 0.918270 O\n0.530676 0.871058 0.375372 O\n0.469324 0.128942 0.624628 O\n0.527483 0.647692 0.958101 O\n0.472517 0.352308 0.041899 O\n0.538456 0.385191 0.794602 O\n0.461544 0.614809 0.205398 O\n",
"nsites": 63,
"nelements": 4,
"elements": [
"Li",
"Cu",
"B",
"O"
],
"chemical_system": "B-Cu-Li-O",
"density": 2.4758474626353055,
"density_atomic": 0.10151669436632464,
"volume": 620.5875830891762,
"volume_molar": 5.9321679036051025,
"formula_full": "Li18 Cu3 B12 O30",
"formula_reduced": "Li6Cu(B2O5)2",
"formula_anonymous": "AB4C6D10",
"energy": -433.43116066,
"energy_per_atom": -6.879859693015873,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -412.82116066,
"band_gap": 0.7405999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.1339716,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:30.319000Z",
"spacegroup": 2
},
{
"id": "mp-759887",
"created_at": "2022-09-04T14:39:23.962601Z",
"structure_string": "Sr18 Ni14 O42\n1.0\n12.347499 -4.765457 0.000000\n12.347499 4.765457 0.000000\n10.508294 0.000000 8.046494\nSr Ni O\n18 14 42\ndirect\n0.717133 0.005187 0.364094 Sr\n0.918766 0.250000 0.581234 Sr\n0.782867 0.135906 0.494813 Sr\n0.864094 0.505187 0.217133 Sr\n0.994813 0.635906 0.282867 Sr\n0.418765 0.081234 0.750000 Sr\n0.635906 0.282867 0.994813 Sr\n0.750000 0.418765 0.081234 Sr\n0.505187 0.217133 0.864094 Sr\n0.494813 0.782867 0.135906 Sr\n0.250000 0.581234 0.918766 Sr\n0.364094 0.717133 0.005187 Sr\n0.581234 0.918766 0.250000 Sr\n0.135906 0.494813 0.782867 Sr\n0.005187 0.364094 0.717133 Sr\n0.217133 0.864094 0.505187 Sr\n0.081234 0.750000 0.418766 Sr\n0.282867 0.994813 0.635906 Sr\n0.000000 0.000000 0.000000 Ni\n0.068438 0.068438 0.068438 Ni\n0.215369 0.215369 0.215369 Ni\n0.284631 0.284631 0.284631 Ni\n0.143008 0.143008 0.143008 Ni\n0.356992 0.356992 0.356992 Ni\n0.431562 0.431562 0.431562 Ni\n0.568438 0.568438 0.568438 Ni\n0.643008 0.643008 0.643008 Ni\n0.500000 0.500000 0.500000 Ni\n0.784631 0.784631 0.784631 Ni\n0.856992 0.856992 0.856992 Ni\n0.931562 0.931562 0.931562 Ni\n0.715369 0.715369 0.715369 Ni\n0.470759 0.153502 0.322232 O\n0.346498 0.029241 0.177768 O\n0.250000 0.099971 0.400029 O\n0.400029 0.250000 0.099971 O\n0.322232 0.470759 0.153502 O\n0.029241 0.177768 0.346498 O\n0.946960 0.090475 0.256484 O\n0.956366 0.126708 0.819836 O\n0.177768 0.346498 0.029241 O\n0.153502 0.322232 0.470759 O\n0.743516 0.053040 0.909525 O\n0.873292 0.180164 0.043634 O\n0.099971 0.400029 0.250000 O\n0.680164 0.373292 0.543634 O\n0.553040 0.243516 0.409525 O\n0.626708 0.456366 0.319836 O\n0.756484 0.590475 0.446960 O\n0.909525 0.743516 0.053040 O\n0.590475 0.446960 0.756484 O\n0.180164 0.043634 0.873292 O\n0.456366 0.319836 0.626708 O\n0.543634 0.680164 0.373292 O\n0.819836 0.956366 0.126708 O\n0.409525 0.553040 0.243516 O\n0.090475 0.256484 0.946960 O\n0.243516 0.409525 0.553040 O\n0.373292 0.543634 0.680164 O\n0.446960 0.756484 0.590475 O\n0.319836 0.626708 0.456366 O\n0.900029 0.599971 0.750000 O\n0.126708 0.819836 0.956366 O\n0.256484 0.946960 0.090475 O\n0.822232 0.653502 0.970759 O\n0.846498 0.677768 0.529241 O\n0.043634 0.873292 0.180164 O\n0.053040 0.909525 0.743516 O\n0.970759 0.822232 0.653502 O\n0.677768 0.529241 0.846498 O\n0.750000 0.900029 0.599971 O\n0.599971 0.750000 0.900029 O\n0.529241 0.846498 0.677768 O\n0.653502 0.970759 0.822232 O\n",
"nsites": 74,
"nelements": 3,
"elements": [
"Sr",
"Ni",
"O"
],
"chemical_system": "Ni-O-Sr",
"density": 5.385008381826902,
"density_atomic": 0.07814685011336868,
"volume": 946.9351598003913,
"volume_molar": 7.706184895825743,
"formula_full": "Sr18 Ni14 O42",
"formula_reduced": "Sr9(NiO3)7",
"formula_anonymous": "A7B9C21",
"energy": -470.41439201,
"energy_per_atom": -6.356951243378378,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -405.98639201,
"band_gap": 1.3374,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 7.9989456,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:37.741000Z",
"spacegroup": 167
}
]
}