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=-formation_energy_per_atom&page=110",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formation_energy_per_atom&page=108",
"results": [
{
"id": "mp-758855",
"created_at": "2022-09-04T14:39:10.476315Z",
"structure_string": "Li8 Zn8 B8 O24\n1.0\n5.082049 0.000000 0.000000\n-0.014874 8.859268 0.000000\n-0.081205 -0.002639 11.221704\nLi Zn B O\n8 8 8 24\ndirect\n0.675386 0.014506 0.166377 Li\n0.348312 0.997881 0.897597 Li\n0.336074 0.002560 0.352538 Li\n0.824336 0.509519 0.333115 Li\n0.103767 0.491515 0.725603 Li\n0.165178 0.509142 0.152855 Li\n0.152164 0.506343 0.534286 Li\n0.660874 0.993502 0.672366 Li\n0.854948 0.169118 0.890570 Zn\n0.160441 0.162420 0.621020 Zn\n0.661826 0.345010 0.101907 Zn\n0.344232 0.325716 0.352666 Zn\n0.651432 0.666414 0.650265 Zn\n0.839730 0.837705 0.394693 Zn\n0.366487 0.654729 0.908374 Zn\n0.150368 0.839307 0.112059 Zn\n0.843638 0.168852 0.371341 B\n0.167341 0.170796 0.129892 B\n0.658018 0.335592 0.625407 B\n0.345429 0.326611 0.885095 B\n0.663813 0.672646 0.133741 B\n0.844597 0.831145 0.874178 B\n0.340007 0.670429 0.367193 B\n0.152092 0.826342 0.623001 B\n0.704981 0.036586 0.348857 O\n0.903272 0.169231 0.098791 O\n0.310494 0.038151 0.130928 O\n0.780745 0.198195 0.649136 O\n0.723015 0.307040 0.356964 O\n0.223123 0.191134 0.854126 O\n0.110663 0.161764 0.404135 O\n0.605209 0.325821 0.925177 O\n0.810660 0.467015 0.620775 O\n0.293435 0.306467 0.162221 O\n0.383855 0.344865 0.609500 O\n0.798830 0.539350 0.153757 O\n0.210801 0.460463 0.878434 O\n0.713564 0.700040 0.838146 O\n0.605227 0.665386 0.388929 O\n0.196947 0.533274 0.364018 O\n0.397154 0.664517 0.097025 O\n0.781883 0.810743 0.147284 O\n0.881788 0.835310 0.592795 O\n0.263916 0.682755 0.637603 O\n0.207217 0.804737 0.348024 O\n0.712356 0.967548 0.863138 O\n0.105617 0.828095 0.916793 O\n0.297220 0.956626 0.637037 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Li",
"Zn",
"B",
"O"
],
"chemical_system": "B-Li-O-Zn",
"density": 3.448596211927427,
"density_atomic": 0.095004842145149,
"volume": 505.2374059699536,
"volume_molar": 6.338772449934011,
"formula_full": "Li8 Zn8 B8 O24",
"formula_reduced": "LiZnBO3",
"formula_anonymous": "ABCD3",
"energy": -313.08350484,
"energy_per_atom": -6.5225730175,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -296.59550484,
"band_gap": 3.3925,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.000165,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:34.434000Z",
"spacegroup": 1
},
{
"id": "mp-1351744",
"created_at": "2022-09-04T14:39:10.530719Z",
"structure_string": "Ca4 Cr8 Cu8 O32\n1.0\n8.677536 0.000000 0.000000\n0.000000 6.648789 0.000000\n0.000000 0.651324 12.323233\nCa Cr Cu O\n4 8 8 32\ndirect\n0.167486 0.128161 0.043485 Ca\n0.832514 0.871839 0.956515 Ca\n0.667486 0.871839 0.456515 Ca\n0.332514 0.128161 0.543485 Ca\n0.461987 0.099619 0.845370 Cr\n0.038013 0.099619 0.345370 Cr\n0.084927 0.606087 0.136364 Cr\n0.961987 0.900381 0.654630 Cr\n0.915073 0.393913 0.863636 Cr\n0.584927 0.393913 0.363636 Cr\n0.415073 0.606087 0.636364 Cr\n0.538013 0.900381 0.154630 Cr\n0.184886 0.761333 0.857116 Cu\n0.049497 0.392032 0.628693 Cu\n0.950503 0.607968 0.371307 Cu\n0.815114 0.238667 0.142884 Cu\n0.315114 0.761333 0.357116 Cu\n0.450503 0.392032 0.128693 Cu\n0.684886 0.238667 0.642884 Cu\n0.549497 0.607968 0.871307 Cu\n0.219806 0.023982 0.381419 O\n0.000944 0.680120 0.599639 O\n0.580634 0.199214 0.461302 O\n0.080634 0.800786 0.038698 O\n0.280194 0.023982 0.881419 O\n0.780194 0.976018 0.618581 O\n0.085806 0.088277 0.613155 O\n0.908804 0.503390 0.135272 O\n0.591196 0.503390 0.635272 O\n0.875761 0.320306 0.736636 O\n0.375761 0.679694 0.763364 O\n0.091196 0.496610 0.864728 O\n0.914194 0.911723 0.386845 O\n0.523159 0.870978 0.290811 O\n0.276342 0.441419 0.601333 O\n0.223658 0.441419 0.101333 O\n0.023159 0.129022 0.209189 O\n0.408804 0.496610 0.364728 O\n0.476841 0.129022 0.709189 O\n0.419366 0.800786 0.538698 O\n0.499056 0.680120 0.099639 O\n0.124239 0.679694 0.263364 O\n0.719806 0.976018 0.118581 O\n0.414194 0.088277 0.113155 O\n0.919366 0.199214 0.961302 O\n0.776342 0.558581 0.898667 O\n0.999056 0.319880 0.400361 O\n0.500944 0.319880 0.900361 O\n0.585806 0.911723 0.886845 O\n0.723658 0.558581 0.398667 O\n0.624239 0.320306 0.236636 O\n0.976841 0.870978 0.790811 O\n",
"nsites": 52,
"nelements": 4,
"elements": [
"Ca",
"Cr",
"Cu",
"O"
],
"chemical_system": "Ca-Cr-Cu-O",
"density": 3.7289764367827076,
"density_atomic": 0.07313743225360703,
"volume": 710.9902330134846,
"volume_molar": 8.23400627344693,
"formula_full": "Ca4 Cr8 Cu8 O32",
"formula_reduced": "CaCr2(CuO4)2",
"formula_anonymous": "AB2C2D8",
"energy": -368.06589356,
"energy_per_atom": -7.078190260769231,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -330.08989356,
"band_gap": 0.4613,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 0.0016772,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:28.236000Z",
"spacegroup": 14
},
{
"id": "mp-6316",
"created_at": "2022-09-04T14:39:11.014081Z",
"structure_string": "Er16 Si8 S12 O28\n1.0\n-5.832619 5.832619 6.781975\n5.832619 -5.832619 6.781975\n5.832619 5.832619 -6.781975\nEr Si S O\n16 8 12 28\ndirect\n0.922411 0.422411 0.844823 Er\n0.172411 0.827589 0.000000 Er\n0.827589 0.172411 0.000000 Er\n0.577589 0.077589 0.155177 Er\n0.827589 0.827589 0.655177 Er\n0.577589 0.422411 0.500000 Er\n0.922411 0.077589 0.500000 Er\n0.172411 0.172411 0.344823 Er\n0.533824 0.298366 0.764542 Er\n0.533824 0.769283 0.235458 Er\n0.701634 0.466176 0.235458 Er\n0.519283 0.783824 0.735458 Er\n0.048366 0.783824 0.264542 Er\n0.216176 0.480717 0.264542 Er\n0.216176 0.951634 0.735458 Er\n0.230717 0.466176 0.764542 Er\n0.779445 0.904646 0.125201 Si\n0.779445 0.654244 0.874799 Si\n0.095354 0.220555 0.874799 Si\n0.404244 0.029445 0.374799 Si\n0.654646 0.029445 0.625201 Si\n0.970555 0.595756 0.625201 Si\n0.970555 0.345354 0.374799 Si\n0.345756 0.220555 0.125201 Si\n0.000000 0.000000 0.000000 S\n0.750000 0.250000 0.500000 S\n0.250000 0.750000 0.500000 S\n0.500000 0.500000 0.000000 S\n0.375000 0.479337 0.604337 S\n0.229337 0.125000 0.604337 S\n0.520663 0.625000 0.395663 S\n0.875000 0.770663 0.395663 S\n0.375000 0.770663 0.895663 S\n0.520663 0.125000 0.895663 S\n0.229337 0.625000 0.104337 S\n0.875000 0.479337 0.104337 S\n0.274888 0.274888 0.000000 O\n0.024888 0.524888 0.500000 O\n0.475112 0.975112 0.500000 O\n0.725112 0.725112 0.000000 O\n0.701033 0.467311 0.766278 O\n0.701033 0.934754 0.233722 O\n0.532689 0.298967 0.233722 O\n0.684754 0.951033 0.733722 O\n0.217311 0.951033 0.266278 O\n0.048967 0.315246 0.266278 O\n0.048967 0.782689 0.733722 O\n0.065246 0.298967 0.766278 O\n0.791753 0.557561 0.517024 O\n0.040537 0.274730 0.482976 O\n0.442439 0.208247 0.482976 O\n0.024730 0.041753 0.734192 O\n0.307561 0.290537 0.265808 O\n0.958247 0.975270 0.265808 O\n0.709463 0.692439 0.734192 O\n0.725270 0.959463 0.517024 O\n0.958247 0.692439 0.982976 O\n0.709463 0.975270 0.017024 O\n0.307561 0.041753 0.017024 O\n0.725270 0.208247 0.765808 O\n0.442439 0.959463 0.234192 O\n0.791753 0.274730 0.234192 O\n0.040537 0.557561 0.765808 O\n0.024730 0.290537 0.982976 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Er",
"Si",
"S",
"O"
],
"chemical_system": "Er-O-S-Si",
"density": 6.717883519003497,
"density_atomic": 0.06934842173350558,
"volume": 922.8760857159997,
"volume_molar": 8.683890144093086,
"formula_full": "Er16 Si8 S12 O28",
"formula_reduced": "Er4Si2S3O7",
"formula_anonymous": "A2B3C4D7",
"energy": -513.1185372,
"energy_per_atom": -8.01747714375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -487.8465372,
"band_gap": 2.8131999999999997,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0088263,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:25.831000Z",
"spacegroup": 141
},
{
"id": "mp-1023918",
"created_at": "2022-09-04T14:39:11.084902Z",
"structure_string": "Al2 Sb2\n1.0\n2.844294 -3.242469 0.000000\n2.844294 3.242469 0.000000\n0.000000 0.000000 5.218031\nAl Sb\n2 2\ndirect\n0.625944 0.374056 0.750000 Al\n0.374056 0.625944 0.250000 Al\n0.195299 0.804701 0.750000 Sb\n0.804701 0.195299 0.250000 Sb\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Al",
"Sb"
],
"chemical_system": "Al-Sb",
"density": 5.13244606627408,
"density_atomic": 0.04155975923848894,
"volume": 96.24694832917986,
"volume_molar": 14.490316763969199,
"formula_full": "Al2 Sb2",
"formula_reduced": "AlSb",
"formula_anonymous": "AB",
"energy": -16.01996699,
"energy_per_atom": -4.0049917475,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -15.63596699,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009182,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.674000Z",
"spacegroup": 63
},
{
"id": "mp-1245658",
"created_at": "2022-09-04T14:39:11.121212Z",
"structure_string": "Mg16 Mn16 N32\n1.0\n5.178123 0.000000 0.000000\n0.000000 11.270374 0.000000\n0.000000 0.000000 13.384096\nMg Mn N\n16 16 32\ndirect\n0.591868 0.049022 0.177793 Mg\n0.091868 0.450978 0.822207 Mg\n0.408132 0.549022 0.322207 Mg\n0.908132 0.950978 0.677793 Mg\n0.408132 0.950978 0.822207 Mg\n0.908132 0.549022 0.177793 Mg\n0.591868 0.450978 0.677793 Mg\n0.091868 0.049022 0.322207 Mg\n0.855608 0.296120 0.066468 Mg\n0.355608 0.203880 0.933532 Mg\n0.144392 0.796120 0.433532 Mg\n0.644392 0.703880 0.566468 Mg\n0.144392 0.703880 0.933532 Mg\n0.644392 0.796120 0.066468 Mg\n0.855608 0.203880 0.566468 Mg\n0.355608 0.296120 0.433532 Mg\n0.623352 0.950446 0.437494 Mn\n0.123352 0.549554 0.562506 Mn\n0.376648 0.450446 0.062506 Mn\n0.876648 0.049554 0.937494 Mn\n0.376648 0.049554 0.562506 Mn\n0.876648 0.450446 0.437494 Mn\n0.623352 0.549554 0.937494 Mn\n0.123352 0.950446 0.062506 Mn\n0.834142 0.304218 0.300557 Mn\n0.334142 0.195782 0.699443 Mn\n0.165858 0.804218 0.199443 Mn\n0.665858 0.695782 0.800557 Mn\n0.165858 0.695782 0.699443 Mn\n0.665858 0.804218 0.300557 Mn\n0.834142 0.195782 0.800557 Mn\n0.334142 0.304218 0.199443 Mn\n0.785045 0.473904 0.310372 N\n0.285045 0.026096 0.689628 N\n0.214955 0.973904 0.189628 N\n0.714955 0.526096 0.810372 N\n0.214955 0.526096 0.689628 N\n0.714955 0.973904 0.310372 N\n0.785045 0.026096 0.810372 N\n0.285045 0.473904 0.189628 N\n0.768826 0.297341 0.440092 N\n0.268826 0.202659 0.559908 N\n0.231174 0.797341 0.059908 N\n0.731174 0.702659 0.940092 N\n0.231174 0.702659 0.559908 N\n0.731174 0.797341 0.440092 N\n0.768826 0.202659 0.940092 N\n0.268826 0.297341 0.059908 N\n0.718681 0.469527 0.051298 N\n0.218681 0.030473 0.948702 N\n0.281319 0.969527 0.448702 N\n0.781319 0.530473 0.551298 N\n0.281319 0.530473 0.948702 N\n0.781319 0.969527 0.051298 N\n0.718681 0.030473 0.551298 N\n0.218681 0.469527 0.448702 N\n0.659593 0.233721 0.198000 N\n0.159593 0.266279 0.802000 N\n0.340407 0.733721 0.302000 N\n0.840407 0.766279 0.698000 N\n0.340407 0.766279 0.802000 N\n0.840407 0.733721 0.198000 N\n0.659593 0.266279 0.698000 N\n0.159593 0.233721 0.302000 N\n",
"nsites": 64,
"nelements": 3,
"elements": [
"Mg",
"Mn",
"N"
],
"chemical_system": "Mg-Mn-N",
"density": 3.648318495590213,
"density_atomic": 0.08193703427462397,
"volume": 781.0875822707303,
"volume_molar": 7.349717759878779,
"formula_full": "Mg16 Mn16 N32",
"formula_reduced": "MgMnN2",
"formula_anonymous": "ABC2",
"energy": -475.77170889,
"energy_per_atom": -7.43393295140625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -464.21970889,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.9842843,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:40.436000Z",
"spacegroup": 61
},
{
"id": "mp-1246747",
"created_at": "2022-09-04T14:39:11.333463Z",
"structure_string": "Sr2 Ni10 N8\n1.0\n8.455343 0.000000 0.000000\n0.000000 5.566126 0.000000\n0.000000 0.000000 5.211815\nSr Ni N\n2 10 8\ndirect\n0.750000 0.250000 0.850870 Sr\n0.250000 0.750000 0.149130 Sr\n0.594975 0.519048 0.342738 Ni\n0.905025 0.519048 0.342738 Ni\n0.594975 0.980952 0.342738 Ni\n0.905025 0.980952 0.342738 Ni\n0.405025 0.480952 0.657262 Ni\n0.094975 0.480952 0.657262 Ni\n0.405025 0.019048 0.657262 Ni\n0.094975 0.019048 0.657262 Ni\n0.750000 0.750000 0.699738 Ni\n0.250000 0.250000 0.300262 Ni\n0.750000 0.869419 0.099857 N\n0.750000 0.630581 0.099857 N\n0.250000 0.130581 0.900143 N\n0.250000 0.369419 0.900143 N\n0.533745 0.750000 0.623223 N\n0.966255 0.750000 0.623223 N\n0.466255 0.250000 0.376777 N\n0.033745 0.250000 0.376777 N\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Sr",
"Ni",
"N"
],
"chemical_system": "N-Ni-Sr",
"density": 5.918346065724683,
"density_atomic": 0.08153737787849083,
"volume": 245.28627876413358,
"volume_molar": 7.385742486071057,
"formula_full": "Sr2 Ni10 N8",
"formula_reduced": "SrNi5N4",
"formula_anonymous": "AB4C5",
"energy": -129.25101115,
"energy_per_atom": -6.4625505575,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -126.36301115,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0062249,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:27.550000Z",
"spacegroup": 59
},
{
"id": "mp-1216057",
"created_at": "2022-09-04T14:39:12.273811Z",
"structure_string": "Y2 Ni1 Ru3\n1.0\n4.597591 -2.627257 0.000000\n4.597591 2.627257 0.000000\n3.096267 0.000000 4.295749\nY Ni Ru\n2 1 3\ndirect\n0.123859 0.123859 0.123859 Y\n0.876141 0.876141 0.876141 Y\n0.500000 0.500000 0.500000 Ni\n0.500000 0.000000 0.500000 Ru\n0.000000 0.500000 0.500000 Ru\n0.500000 0.500000 0.000000 Ru\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Y",
"Ni",
"Ru"
],
"chemical_system": "Ni-Ru-Y",
"density": 8.635985035805296,
"density_atomic": 0.0578161895098125,
"volume": 103.77716087604989,
"volume_molar": 10.416011174478957,
"formula_full": "Y2 Ni1 Ru3",
"formula_reduced": "Y2NiRu3",
"formula_anonymous": "AB2C3",
"energy": -48.63000928999999,
"energy_per_atom": -8.105001548333332,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -48.63000928999999,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.53e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:42.614000Z",
"spacegroup": 166
},
{
"id": "mp-1246867",
"created_at": "2022-09-04T14:39:10.478957Z",
"structure_string": "In10 Ge4 N12\n1.0\n6.119349 0.177310 0.278246\n-3.202606 5.205113 0.000000\n-1.464679 -0.901189 13.057843\nIn Ge N\n10 4 12\ndirect\n0.000000 0.458347 0.750000 In\n0.000000 0.541653 0.250000 In\n0.141488 0.727202 0.950845 In\n0.858512 0.585714 0.549155 In\n0.858512 0.272798 0.049155 In\n0.141488 0.414286 0.450845 In\n0.292018 0.120823 0.694911 In\n0.707982 0.828805 0.805089 In\n0.707982 0.879177 0.305089 In\n0.292018 0.171195 0.194911 In\n0.609223 0.947715 0.587543 Ge\n0.390777 0.338492 0.912457 Ge\n0.390777 0.052285 0.412457 Ge\n0.609223 0.661508 0.087543 Ge\n0.425793 0.849122 0.702414 N\n0.574207 0.423329 0.797586 N\n0.574207 0.150878 0.297586 N\n0.425793 0.576671 0.202414 N\n0.514902 0.208684 0.545205 N\n0.485098 0.693782 0.954795 N\n0.485098 0.791316 0.454795 N\n0.514902 0.306218 0.045205 N\n0.892439 0.914522 0.630106 N\n0.107561 0.022082 0.869894 N\n0.107561 0.085478 0.369894 N\n0.892439 0.977918 0.130106 N\n",
"nsites": 26,
"nelements": 3,
"elements": [
"In",
"Ge",
"N"
],
"chemical_system": "Ge-In-N",
"density": 6.259583891180617,
"density_atomic": 0.06099614355925368,
"volume": 426.25645627485835,
"volume_molar": 9.872986075176854,
"formula_full": "In10 Ge4 N12",
"formula_reduced": "In5(GeN3)2",
"formula_anonymous": "A2B5C6",
"energy": -140.44653978,
"energy_per_atom": -5.401789991538461,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -136.11453978,
"band_gap": 0.1779000000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0018006,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:36.974000Z",
"spacegroup": 15
},
{
"id": "mp-762500",
"created_at": "2022-09-04T14:39:10.483515Z",
"structure_string": "Li2 Ti4 P6 O22\n1.0\n4.394556 5.881454 0.000000\n-4.394556 5.881454 0.000000\n0.000000 3.839082 7.985337\nLi Ti P O\n2 4 6 22\ndirect\n0.515322 0.986886 0.261017 Li\n0.013114 0.484678 0.738983 Li\n0.889808 0.359198 0.205991 Ti\n0.359178 0.888711 0.707283 Ti\n0.640802 0.110192 0.794009 Ti\n0.111289 0.640822 0.292717 Ti\n0.548463 0.674103 0.036992 P\n0.954123 0.045877 0.000000 P\n0.676393 0.548267 0.535796 P\n0.325897 0.451537 0.963008 P\n0.045261 0.954739 0.500000 P\n0.451733 0.323607 0.464204 P\n0.991819 0.880302 0.157113 O\n0.879500 0.993485 0.656390 O\n0.754593 0.608177 0.061860 O\n0.537277 0.844166 0.874376 O\n0.388700 0.726684 0.188309 O\n0.959885 0.254085 0.003053 O\n0.608199 0.757309 0.555348 O\n0.508968 0.491032 0.000000 O\n0.846314 0.536429 0.373306 O\n0.730111 0.390678 0.687301 O\n0.253261 0.959490 0.504669 O\n0.745915 0.040115 0.996947 O\n0.273316 0.611300 0.811691 O\n0.155834 0.462723 0.125624 O\n0.493763 0.506237 0.500000 O\n0.391823 0.245407 0.938140 O\n0.040510 0.746739 0.495331 O\n0.609322 0.269889 0.312699 O\n0.463571 0.153686 0.626694 O\n0.242691 0.391801 0.444652 O\n0.119698 0.008181 0.842887 O\n0.006515 0.120500 0.343610 O\n",
"nsites": 34,
"nelements": 4,
"elements": [
"Li",
"Ti",
"P",
"O"
],
"chemical_system": "Li-O-P-Ti",
"density": 2.989646168677526,
"density_atomic": 0.0823675151635059,
"volume": 412.7840925212733,
"volume_molar": 7.311305613682268,
"formula_full": "Li2 Ti4 P6 O22",
"formula_reduced": "LiTi2P3O11",
"formula_anonymous": "AB2C3D11",
"energy": -273.84340074,
"energy_per_atom": -8.05421766882353,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -258.72940074,
"band_gap": 0.0682,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0081408,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:33.490000Z",
"spacegroup": 5
},
{
"id": "mp-760595",
"created_at": "2022-09-04T14:39:10.486217Z",
"structure_string": "Cu4 C4 O12\n1.0\n6.804157 0.000000 0.000000\n0.000000 6.217696 0.000000\n0.000000 4.949511 6.607855\nCu C O\n4 4 12\ndirect\n0.512989 0.737475 0.511954 Cu\n0.012989 0.262525 0.988046 Cu\n0.987011 0.737475 0.011954 Cu\n0.487011 0.262525 0.488046 Cu\n0.164680 0.739945 0.694374 C\n0.664680 0.260055 0.805626 C\n0.335320 0.739945 0.194374 C\n0.835320 0.260055 0.305626 C\n0.310036 0.891039 0.581825 O\n0.648612 0.497136 0.760642 O\n0.148612 0.502864 0.739358 O\n0.961611 0.164852 0.246717 O\n0.810036 0.108961 0.918175 O\n0.461611 0.835148 0.253283 O\n0.538389 0.164852 0.746717 O\n0.189964 0.891039 0.081825 O\n0.038389 0.835148 0.753283 O\n0.851388 0.497136 0.260642 O\n0.351388 0.502864 0.239358 O\n0.689964 0.108961 0.418175 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Cu",
"C",
"O"
],
"chemical_system": "C-Cu-O",
"density": 2.935653187015727,
"density_atomic": 0.07154275840480939,
"volume": 279.5531014730279,
"volume_molar": 8.417540634825686,
"formula_full": "Cu4 C4 O12",
"formula_reduced": "CuCO3",
"formula_anonymous": "ABC3",
"energy": -139.40322038,
"energy_per_atom": -6.970161019,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -131.15922038,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9995296,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:42.795000Z",
"spacegroup": 14
},
{
"id": "mp-21238",
"created_at": "2022-09-04T14:39:10.488261Z",
"structure_string": "Th4 Si4\n1.0\n4.114391 0.000000 0.000000\n0.000000 5.905933 0.000000\n0.000000 0.000000 7.990882\nTh Si\n4 4\ndirect\n0.250000 0.123044 0.179870 Th\n0.750000 0.876956 0.820130 Th\n0.750000 0.623044 0.320130 Th\n0.250000 0.376956 0.679870 Th\n0.250000 0.625747 0.037637 Si\n0.750000 0.374253 0.962363 Si\n0.750000 0.125747 0.462363 Si\n0.250000 0.874253 0.537637 Si\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Th",
"Si"
],
"chemical_system": "Si-Th",
"density": 8.898155339370923,
"density_atomic": 0.0412003772180847,
"volume": 194.17297947671315,
"volume_molar": 14.616712677466971,
"formula_full": "Th4 Si4",
"formula_reduced": "ThSi",
"formula_anonymous": "AB",
"energy": -56.62414008,
"energy_per_atom": -7.07801751,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -56.90814008,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 9.6e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:27.077000Z",
"spacegroup": 62
},
{
"id": "mp-39387",
"created_at": "2022-09-04T14:39:06.498898Z",
"structure_string": "Sr2 Li2 Ta4 O12 F2\n1.0\n-3.710337 3.763242 5.267826\n3.710337 -3.763242 5.267826\n3.710337 3.763242 -5.267826\nSr Li Ta O F\n2 2 4 12 2\ndirect\n0.000000 0.500000 0.500000 Sr\n0.500000 0.500000 0.000000 Sr\n0.500000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.500000 Ta\n0.000000 0.000000 0.000000 Ta\n0.000000 0.500000 0.000000 Ta\n0.500000 0.000000 0.500000 Ta\n0.063512 0.930541 0.745370 O\n0.071113 0.321113 0.750000 O\n0.063512 0.318142 0.132971 O\n0.685171 0.930541 0.367029 O\n0.936488 0.069459 0.254630 O\n0.688605 0.938605 0.750000 O\n0.928887 0.678887 0.250000 O\n0.685171 0.318142 0.754630 O\n0.936488 0.681858 0.867029 O\n0.314829 0.069459 0.632971 O\n0.314829 0.681858 0.245370 O\n0.311395 0.061395 0.250000 O\n0.600630 0.350630 0.250000 F\n0.399370 0.649370 0.750000 F\n",
"nsites": 22,
"nelements": 5,
"elements": [
"Sr",
"Li",
"Ta",
"O",
"F"
],
"chemical_system": "F-Li-O-Sr-Ta",
"density": 6.450473584815776,
"density_atomic": 0.0747748867140229,
"volume": 294.21642702233925,
"volume_molar": 8.053694261058158,
"formula_full": "Sr2 Li2 Ta4 O12 F2",
"formula_reduced": "SrLiTa2O6F",
"formula_anonymous": "ABCD2E6",
"energy": -192.87610027,
"energy_per_atom": -8.767095466818182,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -183.70810027,
"band_gap": 3.6165,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002715,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:26.934000Z",
"spacegroup": 74
}
]
}